----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:59:03]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.800858045000000 2.800858045000000 3.726762850000000 b 2.800858045000000 -2.800858045000000 3.726762850000000 c 2.800858045000000 2.800858045000000 -3.726762850000000 Atomic positions (fractional): *1 Be 0.87314938142239 0.37314938142239 0.24629876284479 9.012 2 Be 0.37314938142240 0.12685061857760 0.50000000000000 9.012 3 Be 0.12685061857760 0.62685061857761 0.75370123715521 9.012 4 Be 0.62685061857761 0.87314938142239 0.50000000000000 9.012 *5 N 0.83182253189120 0.66817746810880 0.50000000000000 14.007 6 N 0.33182253189120 0.83182253189120 0.16364506378241 14.007 7 N 0.66817746810880 0.16817746810880 0.83635493621759 14.007 8 N 0.16817746810880 0.33182253189120 0.50000000000000 14.007 *9 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 10 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.601716090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.601716090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.453525700000000 Atomic positions (fractional): *1 Be 0.87314938142239 0.37314938142240 0.50000000000000 9.012 > 1 2 Be 0.12685061857760 0.37314938142240 0.00000000000000 9.012 > 2 3 Be 0.62685061857761 0.12685061857760 0.00000000000000 9.012 > 3 4 Be 0.37314938142240 0.12685061857760 0.50000000000000 9.012 > 4 5 Be 0.37314938142240 0.87314938142239 0.00000000000000 9.012 > 1 6 Be 0.62685061857761 0.87314938142239 0.50000000000000 9.012 > 2 7 Be 0.12685061857760 0.62685061857761 0.50000000000000 9.012 > 3 8 Be 0.87314938142239 0.62685061857761 0.00000000000000 9.012 > 4 *9 N 0.16817746810880 0.33182253189120 0.50000000000000 14.007 > 5 10 N 0.33182253189120 0.83182253189120 0.50000000000000 14.007 > 6 11 N 0.16817746810880 0.66817746810880 0.00000000000000 14.007 > 7 12 N 0.33182253189120 0.16817746810880 0.00000000000000 14.007 > 8 13 N 0.66817746810880 0.83182253189120 0.00000000000000 14.007 > 5 14 N 0.83182253189120 0.33182253189120 0.00000000000000 14.007 > 6 15 N 0.66817746810880 0.16817746810880 0.50000000000000 14.007 > 7 16 N 0.83182253189120 0.66817746810880 0.50000000000000 14.007 > 8 *17 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 9 18 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 10 19 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 9 20 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.203432180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.203432180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.453525700000000 Atomic positions (fractional): *1 Be 0.43657469071120 0.18657469071120 0.50000000000000 9.012 > 1 2 Be 0.93657469071120 0.18657469071120 0.50000000000000 9.012 > 1 3 Be 0.43657469071120 0.68657469071120 0.50000000000000 9.012 > 1 4 Be 0.93657469071120 0.68657469071120 0.50000000000000 9.012 > 1 5 Be 0.06342530928880 0.18657469071120 0.00000000000000 9.012 > 2 6 Be 0.56342530928880 0.18657469071120 0.00000000000000 9.012 > 2 7 Be 0.06342530928880 0.68657469071120 0.00000000000000 9.012 > 2 8 Be 0.56342530928880 0.68657469071120 0.00000000000000 9.012 > 2 9 Be 0.31342530928880 0.06342530928880 0.00000000000000 9.012 > 3 10 Be 0.81342530928880 0.06342530928880 0.00000000000000 9.012 > 3 11 Be 0.31342530928880 0.56342530928880 0.00000000000000 9.012 > 3 12 Be 0.81342530928880 0.56342530928880 0.00000000000000 9.012 > 3 13 Be 0.18657469071120 0.06342530928880 0.50000000000000 9.012 > 4 14 Be 0.68657469071120 0.06342530928880 0.50000000000000 9.012 > 4 15 Be 0.18657469071120 0.56342530928880 0.50000000000000 9.012 > 4 16 Be 0.68657469071120 0.56342530928880 0.50000000000000 9.012 > 4 17 Be 0.18657469071120 0.43657469071120 0.00000000000000 9.012 > 1 18 Be 0.68657469071120 0.43657469071120 0.00000000000000 9.012 > 1 19 Be 0.18657469071120 0.93657469071120 0.00000000000000 9.012 > 1 20 Be 0.68657469071120 0.93657469071120 0.00000000000000 9.012 > 1 21 Be 0.31342530928880 0.43657469071120 0.50000000000000 9.012 > 2 22 Be 0.81342530928880 0.43657469071120 0.50000000000000 9.012 > 2 23 Be 0.31342530928880 0.93657469071120 0.50000000000000 9.012 > 2 24 Be 0.81342530928880 0.93657469071120 0.50000000000000 9.012 > 2 25 Be 0.06342530928880 0.31342530928880 0.50000000000000 9.012 > 3 26 Be 0.56342530928880 0.31342530928880 0.50000000000000 9.012 > 3 27 Be 0.06342530928880 0.81342530928880 0.50000000000000 9.012 > 3 28 Be 0.56342530928880 0.81342530928880 0.50000000000000 9.012 > 3 29 Be 0.43657469071120 0.31342530928880 0.00000000000000 9.012 > 4 30 Be 0.93657469071120 0.31342530928880 0.00000000000000 9.012 > 4 31 Be 0.43657469071120 0.81342530928880 0.00000000000000 9.012 > 4 32 Be 0.93657469071120 0.81342530928880 0.00000000000000 9.012 > 4 *33 N 0.08408873405440 0.16591126594560 0.50000000000000 14.007 > 5 34 N 0.58408873405440 0.16591126594560 0.50000000000000 14.007 > 5 35 N 0.08408873405440 0.66591126594560 0.50000000000000 14.007 > 5 36 N 0.58408873405440 0.66591126594560 0.50000000000000 14.007 > 5 37 N 0.16591126594560 0.41591126594560 0.50000000000000 14.007 > 6 38 N 0.66591126594560 0.41591126594560 0.50000000000000 14.007 > 6 39 N 0.16591126594560 0.91591126594560 0.50000000000000 14.007 > 6 40 N 0.66591126594560 0.91591126594560 0.50000000000000 14.007 > 6 41 N 0.08408873405440 0.33408873405440 0.00000000000000 14.007 > 7 42 N 0.58408873405440 0.33408873405440 0.00000000000000 14.007 > 7 43 N 0.08408873405440 0.83408873405440 0.00000000000000 14.007 > 7 44 N 0.58408873405440 0.83408873405440 0.00000000000000 14.007 > 7 45 N 0.16591126594560 0.08408873405440 0.00000000000000 14.007 > 8 46 N 0.66591126594560 0.08408873405440 0.00000000000000 14.007 > 8 47 N 0.16591126594560 0.58408873405440 0.00000000000000 14.007 > 8 48 N 0.66591126594560 0.58408873405440 0.00000000000000 14.007 > 8 49 N 0.33408873405440 0.41591126594560 0.00000000000000 14.007 > 5 50 N 0.83408873405440 0.41591126594560 0.00000000000000 14.007 > 5 51 N 0.33408873405440 0.91591126594560 0.00000000000000 14.007 > 5 52 N 0.83408873405440 0.91591126594560 0.00000000000000 14.007 > 5 53 N 0.41591126594560 0.16591126594560 0.00000000000000 14.007 > 6 54 N 0.91591126594560 0.16591126594560 0.00000000000000 14.007 > 6 55 N 0.41591126594560 0.66591126594560 0.00000000000000 14.007 > 6 56 N 0.91591126594560 0.66591126594560 0.00000000000000 14.007 > 6 57 N 0.33408873405440 0.08408873405440 0.50000000000000 14.007 > 7 58 N 0.83408873405440 0.08408873405440 0.50000000000000 14.007 > 7 59 N 0.33408873405440 0.58408873405440 0.50000000000000 14.007 > 7 60 N 0.83408873405440 0.58408873405440 0.50000000000000 14.007 > 7 61 N 0.41591126594560 0.33408873405440 0.50000000000000 14.007 > 8 62 N 0.91591126594560 0.33408873405440 0.50000000000000 14.007 > 8 63 N 0.41591126594560 0.83408873405440 0.50000000000000 14.007 > 8 64 N 0.91591126594560 0.83408873405440 0.50000000000000 14.007 > 8 *65 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 9 66 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 9 67 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 9 68 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 9 69 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 10 70 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 10 71 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 10 72 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 10 73 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 9 74 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 9 75 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 9 76 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 9 77 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 10 78 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 10 79 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 10 80 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1455550 0.0000000 0.0000000 0.0000000 5.1455550 0.0000000 0.0000000 0.0000000 5.2969206 -------------------------- Born effective charges -------------------------- 1 Be 2.0049332 0.1529080 0.0000000 0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 2 Be 2.0049332 -0.1529080 0.0000000 -0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 3 Be 2.0049332 0.1529080 0.0000000 0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 4 Be 2.0049332 -0.1529080 0.0000000 -0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 5 N -3.0213167 0.4128802 0.0000000 0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 6 N -3.0213167 -0.4128802 0.0000000 -0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 7 N -3.0213167 -0.4128802 0.0000000 -0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 8 N -3.0213167 0.4128802 0.0000000 0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 9 Sr 2.0327671 0.0000000 0.0000000 0.0000000 2.0327671 0.0000000 0.0000000 0.0000000 2.9629586 10 Sr 2.0327671 0.0000000 0.0000000 0.0000000 2.0327671 0.0000000 0.0000000 0.0000000 2.9629586 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 304 Number of blocks in projector: 304 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (304, 296), data: False |-- (34, 34), data: True |-- (70, 67), data: True |-- (90, 88), data: True |-- (110, 107), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.130 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.136 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 304 Number of blocks in projector: 304 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (304, 296), data: False |-- (34, 34), data: True |-- (70, 67), data: True |-- (90, 88), data: True |-- (110, 107), 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 23:59:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:59:07]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.800858045000000 2.800858045000000 3.726762850000000 b 2.800858045000000 -2.800858045000000 3.726762850000000 c 2.800858045000000 2.800858045000000 -3.726762850000000 Atomic positions (fractional): 1 Be 0.87314938142239 0.37314938142239 0.24629876284479 9.012 2 Be 0.37314938142240 0.12685061857760 0.50000000000000 9.012 3 Be 0.12685061857760 0.62685061857761 0.75370123715521 9.012 4 Be 0.62685061857761 0.87314938142239 0.50000000000000 9.012 5 N 0.83182253189120 0.66817746810880 0.50000000000000 14.007 6 N 0.33182253189120 0.83182253189120 0.16364506378241 14.007 7 N 0.66817746810880 0.16817746810880 0.83635493621759 14.007 8 N 0.16817746810880 0.33182253189120 0.50000000000000 14.007 9 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 10 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.203432180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.203432180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.453525700000000 Atomic positions (fractional): 1 Be 0.43657469071120 0.18657469071120 0.50000000000000 9.012 > 1 2 Be 0.93657469071120 0.18657469071120 0.50000000000000 9.012 > 1 3 Be 0.43657469071120 0.68657469071120 0.50000000000000 9.012 > 1 4 Be 0.93657469071120 0.68657469071120 0.50000000000000 9.012 > 1 5 Be 0.06342530928880 0.18657469071120 0.00000000000000 9.012 > 5 6 Be 0.56342530928880 0.18657469071120 0.00000000000000 9.012 > 5 7 Be 0.06342530928880 0.68657469071120 0.00000000000000 9.012 > 5 8 Be 0.56342530928880 0.68657469071120 0.00000000000000 9.012 > 5 9 Be 0.31342530928880 0.06342530928880 0.00000000000000 9.012 > 9 10 Be 0.81342530928880 0.06342530928880 0.00000000000000 9.012 > 9 11 Be 0.31342530928880 0.56342530928880 0.00000000000000 9.012 > 9 12 Be 0.81342530928880 0.56342530928880 0.00000000000000 9.012 > 9 13 Be 0.18657469071120 0.06342530928880 0.50000000000000 9.012 > 13 14 Be 0.68657469071120 0.06342530928880 0.50000000000000 9.012 > 13 15 Be 0.18657469071120 0.56342530928880 0.50000000000000 9.012 > 13 16 Be 0.68657469071120 0.56342530928880 0.50000000000000 9.012 > 13 17 Be 0.18657469071120 0.43657469071120 0.00000000000000 9.012 > 1 18 Be 0.68657469071120 0.43657469071120 0.00000000000000 9.012 > 1 19 Be 0.18657469071120 0.93657469071120 0.00000000000000 9.012 > 1 20 Be 0.68657469071120 0.93657469071120 0.00000000000000 9.012 > 1 21 Be 0.31342530928880 0.43657469071120 0.50000000000000 9.012 > 5 22 Be 0.81342530928880 0.43657469071120 0.50000000000000 9.012 > 5 23 Be 0.31342530928880 0.93657469071120 0.50000000000000 9.012 > 5 24 Be 0.81342530928880 0.93657469071120 0.50000000000000 9.012 > 5 25 Be 0.06342530928880 0.31342530928880 0.50000000000000 9.012 > 9 26 Be 0.56342530928880 0.31342530928880 0.50000000000000 9.012 > 9 27 Be 0.06342530928880 0.81342530928880 0.50000000000000 9.012 > 9 28 Be 0.56342530928880 0.81342530928880 0.50000000000000 9.012 > 9 29 Be 0.43657469071120 0.31342530928880 0.00000000000000 9.012 > 13 30 Be 0.93657469071120 0.31342530928880 0.00000000000000 9.012 > 13 31 Be 0.43657469071120 0.81342530928880 0.00000000000000 9.012 > 13 32 Be 0.93657469071120 0.81342530928880 0.00000000000000 9.012 > 13 33 N 0.08408873405440 0.16591126594560 0.50000000000000 14.007 > 33 34 N 0.58408873405440 0.16591126594560 0.50000000000000 14.007 > 33 35 N 0.08408873405440 0.66591126594560 0.50000000000000 14.007 > 33 36 N 0.58408873405440 0.66591126594560 0.50000000000000 14.007 > 33 37 N 0.16591126594560 0.41591126594560 0.50000000000000 14.007 > 37 38 N 0.66591126594560 0.41591126594560 0.50000000000000 14.007 > 37 39 N 0.16591126594560 0.91591126594560 0.50000000000000 14.007 > 37 40 N 0.66591126594560 0.91591126594560 0.50000000000000 14.007 > 37 41 N 0.08408873405440 0.33408873405440 0.00000000000000 14.007 > 41 42 N 0.58408873405440 0.33408873405440 0.00000000000000 14.007 > 41 43 N 0.08408873405440 0.83408873405440 0.00000000000000 14.007 > 41 44 N 0.58408873405440 0.83408873405440 0.00000000000000 14.007 > 41 45 N 0.16591126594560 0.08408873405440 0.00000000000000 14.007 > 45 46 N 0.66591126594560 0.08408873405440 0.00000000000000 14.007 > 45 47 N 0.16591126594560 0.58408873405440 0.00000000000000 14.007 > 45 48 N 0.66591126594560 0.58408873405440 0.00000000000000 14.007 > 45 49 N 0.33408873405440 0.41591126594560 0.00000000000000 14.007 > 33 50 N 0.83408873405440 0.41591126594560 0.00000000000000 14.007 > 33 51 N 0.33408873405440 0.91591126594560 0.00000000000000 14.007 > 33 52 N 0.83408873405440 0.91591126594560 0.00000000000000 14.007 > 33 53 N 0.41591126594560 0.16591126594560 0.00000000000000 14.007 > 37 54 N 0.91591126594560 0.16591126594560 0.00000000000000 14.007 > 37 55 N 0.41591126594560 0.66591126594560 0.00000000000000 14.007 > 37 56 N 0.91591126594560 0.66591126594560 0.00000000000000 14.007 > 37 57 N 0.33408873405440 0.08408873405440 0.50000000000000 14.007 > 41 58 N 0.83408873405440 0.08408873405440 0.50000000000000 14.007 > 41 59 N 0.33408873405440 0.58408873405440 0.50000000000000 14.007 > 41 60 N 0.83408873405440 0.58408873405440 0.50000000000000 14.007 > 41 61 N 0.41591126594560 0.33408873405440 0.50000000000000 14.007 > 45 62 N 0.91591126594560 0.33408873405440 0.50000000000000 14.007 > 45 63 N 0.41591126594560 0.83408873405440 0.50000000000000 14.007 > 45 64 N 0.91591126594560 0.83408873405440 0.50000000000000 14.007 > 45 65 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 69 70 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 69 71 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 69 72 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 69 73 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 65 74 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 65 75 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 65 76 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 65 77 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 69 78 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 69 79 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 69 80 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1455550 0.0000000 0.0000000 0.0000000 5.1455550 0.0000000 0.0000000 0.0000000 5.2969206 -------------------------- Born effective charges -------------------------- 1 Be 2.0049332 0.1529080 0.0000000 0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 2 Be 2.0049332 -0.1529080 0.0000000 -0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 3 Be 2.0049332 0.1529080 0.0000000 0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 4 Be 2.0049332 -0.1529080 0.0000000 -0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 5 N -3.0213167 0.4128802 0.0000000 0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 6 N -3.0213167 -0.4128802 0.0000000 -0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 7 N -3.0213167 -0.4128802 0.0000000 -0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 8 N -3.0213167 0.4128802 0.0000000 0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 9 Sr 2.0327671 0.0000000 0.0000000 0.0000000 2.0327671 0.0000000 0.0000000 0.0000000 2.9629586 10 Sr 2.0327671 0.0000000 0.0000000 0.0000000 2.0327671 0.0000000 0.0000000 0.0000000 2.9629586 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 23:59:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:59:12]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.800858045000000 2.800858045000000 3.726762850000000 b 2.800858045000000 -2.800858045000000 3.726762850000000 c 2.800858045000000 2.800858045000000 -3.726762850000000 Atomic positions (fractional): 1 Be 0.87314938142239 0.37314938142239 0.24629876284479 9.012 2 Be 0.37314938142240 0.12685061857760 0.50000000000000 9.012 3 Be 0.12685061857760 0.62685061857761 0.75370123715521 9.012 4 Be 0.62685061857761 0.87314938142239 0.50000000000000 9.012 5 N 0.83182253189120 0.66817746810880 0.50000000000000 14.007 6 N 0.33182253189120 0.83182253189120 0.16364506378241 14.007 7 N 0.66817746810880 0.16817746810880 0.83635493621759 14.007 8 N 0.16817746810880 0.33182253189120 0.50000000000000 14.007 9 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 10 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.203432180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.203432180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.453525700000000 Atomic positions (fractional): 1 Be 0.43657469071120 0.18657469071120 0.50000000000000 9.012 > 1 2 Be 0.93657469071120 0.18657469071120 0.50000000000000 9.012 > 1 3 Be 0.43657469071120 0.68657469071120 0.50000000000000 9.012 > 1 4 Be 0.93657469071120 0.68657469071120 0.50000000000000 9.012 > 1 5 Be 0.06342530928880 0.18657469071120 0.00000000000000 9.012 > 5 6 Be 0.56342530928880 0.18657469071120 0.00000000000000 9.012 > 5 7 Be 0.06342530928880 0.68657469071120 0.00000000000000 9.012 > 5 8 Be 0.56342530928880 0.68657469071120 0.00000000000000 9.012 > 5 9 Be 0.31342530928880 0.06342530928880 0.00000000000000 9.012 > 9 10 Be 0.81342530928880 0.06342530928880 0.00000000000000 9.012 > 9 11 Be 0.31342530928880 0.56342530928880 0.00000000000000 9.012 > 9 12 Be 0.81342530928880 0.56342530928880 0.00000000000000 9.012 > 9 13 Be 0.18657469071120 0.06342530928880 0.50000000000000 9.012 > 13 14 Be 0.68657469071120 0.06342530928880 0.50000000000000 9.012 > 13 15 Be 0.18657469071120 0.56342530928880 0.50000000000000 9.012 > 13 16 Be 0.68657469071120 0.56342530928880 0.50000000000000 9.012 > 13 17 Be 0.18657469071120 0.43657469071120 0.00000000000000 9.012 > 1 18 Be 0.68657469071120 0.43657469071120 0.00000000000000 9.012 > 1 19 Be 0.18657469071120 0.93657469071120 0.00000000000000 9.012 > 1 20 Be 0.68657469071120 0.93657469071120 0.00000000000000 9.012 > 1 21 Be 0.31342530928880 0.43657469071120 0.50000000000000 9.012 > 5 22 Be 0.81342530928880 0.43657469071120 0.50000000000000 9.012 > 5 23 Be 0.31342530928880 0.93657469071120 0.50000000000000 9.012 > 5 24 Be 0.81342530928880 0.93657469071120 0.50000000000000 9.012 > 5 25 Be 0.06342530928880 0.31342530928880 0.50000000000000 9.012 > 9 26 Be 0.56342530928880 0.31342530928880 0.50000000000000 9.012 > 9 27 Be 0.06342530928880 0.81342530928880 0.50000000000000 9.012 > 9 28 Be 0.56342530928880 0.81342530928880 0.50000000000000 9.012 > 9 29 Be 0.43657469071120 0.31342530928880 0.00000000000000 9.012 > 13 30 Be 0.93657469071120 0.31342530928880 0.00000000000000 9.012 > 13 31 Be 0.43657469071120 0.81342530928880 0.00000000000000 9.012 > 13 32 Be 0.93657469071120 0.81342530928880 0.00000000000000 9.012 > 13 33 N 0.08408873405440 0.16591126594560 0.50000000000000 14.007 > 33 34 N 0.58408873405440 0.16591126594560 0.50000000000000 14.007 > 33 35 N 0.08408873405440 0.66591126594560 0.50000000000000 14.007 > 33 36 N 0.58408873405440 0.66591126594560 0.50000000000000 14.007 > 33 37 N 0.16591126594560 0.41591126594560 0.50000000000000 14.007 > 37 38 N 0.66591126594560 0.41591126594560 0.50000000000000 14.007 > 37 39 N 0.16591126594560 0.91591126594560 0.50000000000000 14.007 > 37 40 N 0.66591126594560 0.91591126594560 0.50000000000000 14.007 > 37 41 N 0.08408873405440 0.33408873405440 0.00000000000000 14.007 > 41 42 N 0.58408873405440 0.33408873405440 0.00000000000000 14.007 > 41 43 N 0.08408873405440 0.83408873405440 0.00000000000000 14.007 > 41 44 N 0.58408873405440 0.83408873405440 0.00000000000000 14.007 > 41 45 N 0.16591126594560 0.08408873405440 0.00000000000000 14.007 > 45 46 N 0.66591126594560 0.08408873405440 0.00000000000000 14.007 > 45 47 N 0.16591126594560 0.58408873405440 0.00000000000000 14.007 > 45 48 N 0.66591126594560 0.58408873405440 0.00000000000000 14.007 > 45 49 N 0.33408873405440 0.41591126594560 0.00000000000000 14.007 > 33 50 N 0.83408873405440 0.41591126594560 0.00000000000000 14.007 > 33 51 N 0.33408873405440 0.91591126594560 0.00000000000000 14.007 > 33 52 N 0.83408873405440 0.91591126594560 0.00000000000000 14.007 > 33 53 N 0.41591126594560 0.16591126594560 0.00000000000000 14.007 > 37 54 N 0.91591126594560 0.16591126594560 0.00000000000000 14.007 > 37 55 N 0.41591126594560 0.66591126594560 0.00000000000000 14.007 > 37 56 N 0.91591126594560 0.66591126594560 0.00000000000000 14.007 > 37 57 N 0.33408873405440 0.08408873405440 0.50000000000000 14.007 > 41 58 N 0.83408873405440 0.08408873405440 0.50000000000000 14.007 > 41 59 N 0.33408873405440 0.58408873405440 0.50000000000000 14.007 > 41 60 N 0.83408873405440 0.58408873405440 0.50000000000000 14.007 > 41 61 N 0.41591126594560 0.33408873405440 0.50000000000000 14.007 > 45 62 N 0.91591126594560 0.33408873405440 0.50000000000000 14.007 > 45 63 N 0.41591126594560 0.83408873405440 0.50000000000000 14.007 > 45 64 N 0.91591126594560 0.83408873405440 0.50000000000000 14.007 > 45 65 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 69 70 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 69 71 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 69 72 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 69 73 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 65 74 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 65 75 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 65 76 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 65 77 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 69 78 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 69 79 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 69 80 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1455550 0.0000000 0.0000000 0.0000000 5.1455550 0.0000000 0.0000000 0.0000000 5.2969206 -------------------------- Born effective charges -------------------------- 1 Be 2.0049332 0.1529080 0.0000000 0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 2 Be 2.0049332 -0.1529080 0.0000000 -0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 3 Be 2.0049332 0.1529080 0.0000000 0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 4 Be 2.0049332 -0.1529080 0.0000000 -0.1529080 2.0049332 0.0000000 0.0000000 0.0000000 0.4833190 5 N -3.0213167 0.4128802 0.0000000 0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 6 N -3.0213167 -0.4128802 0.0000000 -0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 7 N -3.0213167 -0.4128802 0.0000000 -0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 8 N -3.0213167 0.4128802 0.0000000 0.4128802 -3.0213167 0.0000000 0.0000000 0.0000000 -1.9647983 9 Sr 2.0327671 0.0000000 0.0000000 0.0000000 2.0327671 0.0000000 0.0000000 0.0000000 2.9629586 10 Sr 2.0327671 0.0000000 0.0000000 0.0000000 2.0327671 0.0000000 0.0000000 0.0000000 2.9629586 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (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 ... Generalized regular grid: [ 1 9 126 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 7 7 0 ] 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: 0.85, Number of G-points: 315, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 120 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 3.621 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.369 ( 0.000 0.000 0.000) 0.000 8.447 ( 0.000 0.000 0.000) 0.000 16.082 ( 0.000 0.000 0.000) 0.000 16.082 ( 0.000 0.000 0.000) 0.000 17.271 ( 0.000 0.000 0.000) 0.000 18.077 ( 0.000 0.000 0.000) 0.000 18.077 ( 0.000 0.000 0.000) 0.000 18.129 ( 0.000 0.000 0.000) 0.000 18.388 ( 0.000 0.000 0.000) 0.000 19.096 ( 0.000 0.000 0.000) 0.000 20.959 ( 0.000 0.000 0.000) 0.000 21.125 ( 0.000 0.000 0.000) 0.000 24.744 ( 0.000 0.000 0.000) 0.000 24.744 ( 0.000 0.000 0.000) 0.000 24.771 ( 0.000 0.000 0.000) 0.000 27.614 ( 0.000 0.000 0.000) 0.000 27.614 ( 0.000 0.000 0.000) 0.000 30.609 ( 0.000 0.000 0.000) 0.000 31.660 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 24.247 24.247 0.000) 34.291 1.146 ( 29.379 29.379 0.000) 41.548 2.627 ( 54.632 54.632 0.000) 77.261 3.504 ( -5.292 -5.292 0.000) 7.484 3.634 ( 0.629 0.629 0.000) 0.889 4.183 ( 1.734 1.734 0.000) 2.452 5.308 ( -3.286 -3.286 0.000) 4.647 6.271 ( 1.949 1.949 0.000) 2.756 6.394 ( 3.474 3.474 0.000) 4.913 6.421 ( 9.123 9.123 0.000) 12.901 6.479 ( 4.280 4.280 0.000) 6.052 8.306 ( 35.785 35.785 0.000) 50.608 8.992 ( 25.761 25.761 0.000) 36.431 15.978 ( -4.558 -4.558 0.000) 6.446 16.100 ( 0.920 0.920 0.000) 1.301 16.652 ( -58.865 -58.865 0.000) 83.248 16.928 ( -16.548 -16.548 0.000) 23.402 17.937 ( -7.374 -7.374 0.000) 10.429 18.237 ( 4.560 4.560 0.000) 6.449 18.359 ( -1.117 -1.117 0.000) 1.579 20.127 ( 23.248 23.248 0.000) 32.878 20.964 ( 0.337 0.337 0.000) 0.477 21.129 ( 0.211 0.211 0.000) 0.299 23.573 ( -30.159 -30.159 0.000) 42.651 24.903 ( 7.289 7.289 0.000) 10.308 26.330 ( 35.954 35.954 0.000) 50.847 27.637 ( 0.974 0.974 0.000) 1.377 30.439 ( -12.126 -12.126 0.000) 17.149 31.593 ( 0.095 0.095 0.000) 0.134 32.481 ( 1.197 1.197 0.000) 1.693 ======================= Grid point 2 (3/120) ======================= 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 21.302 21.302 0.000) 30.125 2.252 ( 24.692 24.692 0.000) 34.919 3.269 ( -5.732 -5.732 0.000) 8.107 3.668 ( 1.058 1.058 0.000) 1.496 4.177 ( 25.538 25.538 0.000) 36.116 4.296 ( 3.885 3.885 0.000) 5.494 5.191 ( -1.990 -1.990 0.000) 2.814 6.346 ( 1.424 1.424 0.000) 2.014 6.596 ( 0.450 0.450 0.000) 0.636 6.728 ( 14.752 14.752 0.000) 20.863 6.864 ( 11.986 11.986 0.000) 16.951 10.249 ( 53.644 53.644 0.000) 75.863 10.310 ( 38.475 38.475 0.000) 54.412 14.260 ( -55.448 -55.448 0.000) 78.415 15.791 ( -4.093 -4.093 0.000) 5.789 16.036 ( -27.410 -27.410 0.000) 38.764 16.155 ( 1.800 1.800 0.000) 2.545 17.476 ( -15.858 -15.858 0.000) 22.426 18.249 ( -2.601 -2.601 0.000) 3.678 18.494 ( 6.112 6.112 0.000) 8.644 20.776 ( 10.643 10.643 0.000) 15.051 21.003 ( 1.841 1.841 0.000) 2.603 21.136 ( -0.011 -0.011 0.000) 0.015 22.487 ( -24.249 -24.249 0.000) 34.293 25.239 ( 8.625 8.625 0.000) 12.198 27.602 ( 26.256 26.256 0.000) 37.132 27.669 ( 0.376 0.376 0.000) 0.532 29.502 ( -33.444 -33.444 0.000) 47.297 31.799 ( 8.752 8.752 0.000) 12.377 32.580 ( 4.315 4.315 0.000) 6.102 ======================= Grid point 3 (4/120) ======================= 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 14.463 14.463 0.000) 20.454 3.003 ( 12.926 12.926 0.000) 18.280 3.098 ( -2.362 -2.362 0.000) 3.340 3.712 ( 1.062 1.062 0.000) 1.502 4.462 ( 3.927 3.927 0.000) 5.553 4.878 ( 11.791 11.791 0.000) 16.674 5.189 ( 2.330 2.330 0.000) 3.295 6.366 ( -0.907 -0.907 0.000) 1.282 6.475 ( -5.916 -5.916 0.000) 8.367 7.290 ( 8.795 8.795 0.000) 12.438 7.596 ( 27.486 27.486 0.000) 38.871 10.811 ( -35.443 -35.443 0.000) 50.124 11.892 ( 39.544 39.544 0.000) 55.923 13.779 ( 39.345 39.345 0.000) 55.642 14.847 ( -30.896 -30.896 0.000) 43.694 15.687 ( -1.168 -1.168 0.000) 1.651 16.234 ( 2.007 2.007 0.000) 2.838 16.695 ( -22.953 -22.953 0.000) 32.460 18.140 ( -2.622 -2.622 0.000) 3.708 18.713 ( 4.583 4.583 0.000) 6.482 21.067 ( 5.086 5.086 0.000) 7.193 21.102 ( 2.641 2.641 0.000) 3.736 21.122 ( -0.459 -0.459 0.000) 0.649 21.692 ( -15.188 -15.188 0.000) 21.479 25.529 ( 5.604 5.604 0.000) 7.925 27.661 ( -0.630 -0.630 0.000) 0.891 27.860 ( -35.927 -35.927 0.000) 50.808 28.452 ( 6.312 6.312 0.000) 8.926 32.155 ( 8.065 8.065 0.000) 11.405 32.830 ( 7.643 7.643 0.000) 10.809 ======================= Grid point 4 (5/120) ======================= 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 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( 1.072 1.072 0.000) 1.516 3.150 ( 3.543 3.543 0.000) 5.010 3.319 ( 3.623 3.623 0.000) 5.123 3.744 ( 0.461 0.461 0.000) 0.652 4.575 ( 1.525 1.525 0.000) 2.156 5.189 ( 4.043 4.043 0.000) 5.717 5.376 ( 5.805 5.805 0.000) 8.210 6.107 ( -8.141 -8.141 0.000) 11.512 6.381 ( -0.361 -0.361 0.000) 0.510 7.529 ( 3.061 3.061 0.000) 4.329 8.607 ( 17.710 17.710 0.000) 25.046 9.427 ( -22.109 -22.109 0.000) 31.266 13.249 ( 23.576 23.576 0.000) 33.341 13.815 ( -16.000 -16.000 0.000) 22.627 15.292 ( 23.987 23.987 0.000) 33.923 15.675 ( 0.139 0.139 0.000) 0.196 15.782 ( -18.989 -18.989 0.000) 26.855 16.296 ( 0.908 0.908 0.000) 1.284 18.061 ( -1.119 -1.119 0.000) 1.582 18.840 ( 1.655 1.655 0.000) 2.340 21.095 ( -0.442 -0.442 0.000) 0.625 21.196 ( 1.389 1.389 0.000) 1.965 21.232 ( 2.827 2.827 0.000) 3.999 21.313 ( -3.957 -3.957 0.000) 5.597 25.674 ( 1.769 1.769 0.000) 2.501 26.512 ( -22.449 -22.449 0.000) 31.748 27.635 ( -0.465 -0.465 0.000) 0.658 28.670 ( 2.409 2.409 0.000) 3.407 32.382 ( 2.998 2.998 0.000) 4.239 33.090 ( 4.092 4.092 0.000) 5.787 ======================= Grid point 9 (6/120) ======================= q-point: ( 0.44 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.039 ( -0.000 8.413 11.758) 14.458 3.299 ( 0.000 -3.348 -3.430) 4.793 3.681 ( -0.000 10.454 0.682) 10.476 3.799 ( -0.000 -4.109 3.660) 5.503 4.413 ( -0.000 4.359 5.551) 7.058 4.453 ( -0.000 6.940 -2.442) 7.357 6.359 ( -0.000 -15.368 20.383) 25.527 6.408 ( 0.000 4.845 -7.454) 8.890 6.736 ( -0.000 8.671 -0.537) 8.687 6.875 ( 0.000 -0.544 -2.865) 2.916 8.813 ( -0.000 41.187 0.236) 41.187 9.294 ( 0.000 -0.804 -0.935) 1.233 12.362 ( -0.000 83.206 -2.710) 83.251 14.043 ( 0.000 -86.482 0.248) 86.482 14.854 ( -0.000 2.440 -0.148) 2.444 15.251 ( 0.000 -33.936 1.335) 33.962 15.757 ( 0.000 -0.965 0.297) 1.010 15.793 ( 0.000 -1.520 -2.539) 2.959 18.477 ( 0.000 9.759 -8.625) 13.024 18.487 ( -0.000 -9.315 9.745) 13.481 20.999 ( -0.000 1.577 -0.546) 1.668 21.023 ( 0.000 -1.886 0.378) 1.923 21.717 ( -0.000 20.112 -5.273) 20.792 21.990 ( 0.000 -17.665 4.277) 18.175 26.139 ( -0.000 21.118 -0.986) 21.141 26.484 ( 0.000 -16.816 2.532) 17.005 29.353 ( -0.000 30.047 4.044) 30.318 29.958 ( 0.000 -13.395 -15.199) 20.259 30.752 ( -0.000 -1.982 8.177) 8.414 30.940 ( 0.000 -2.625 -10.524) 10.847 ======================= Grid point 10 (7/120) ======================= q-point: (-0.56 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.229 ( 3.263 2.306 3.360) 5.221 3.268 ( 4.339 0.082 -3.187) 5.384 3.683 ( -1.435 -5.294 -0.988) 5.573 3.863 ( -1.846 9.739 -2.860) 10.317 4.446 ( 1.563 -3.519 -2.882) 4.809 4.550 ( 0.006 3.037 -6.810) 7.456 6.145 ( -0.197 -5.259 16.797) 17.602 6.473 ( -2.046 3.590 2.711) 4.942 6.736 ( -7.972 -0.171 -1.037) 8.041 7.003 ( 4.159 8.013 -13.514) 16.252 8.650 ( -10.990 -56.045 -0.298) 57.113 9.489 ( 14.926 23.569 0.494) 27.902 12.517 ( 17.772 -72.809 1.823) 74.969 13.623 ( -26.856 32.828 -0.432) 42.416 15.228 ( -4.672 26.914 -1.658) 27.367 15.296 ( 29.439 38.057 -0.040) 48.115 15.762 ( 1.492 0.418 3.212) 3.566 15.793 ( 2.539 -1.497 -1.975) 3.548 18.313 ( 0.554 -8.368 8.767) 12.132 18.665 ( -0.570 9.151 -9.022) 12.863 20.987 ( 0.368 -2.466 1.183) 2.760 21.044 ( 1.454 1.726 -0.519) 2.316 21.525 ( -8.397 -19.525 3.594) 21.556 21.953 ( -11.302 17.173 -3.316) 20.824 26.196 ( 6.267 -21.108 0.206) 22.020 26.632 ( 8.047 19.375 -1.901) 21.065 28.846 ( -37.189 -27.688 5.833) 46.730 29.368 ( -35.128 12.650 -3.491) 37.499 31.037 ( 30.756 -18.491 9.053) 37.011 31.515 ( 34.317 9.448 -9.173) 36.757 ======================= Grid point 11 (8/120) ======================= q-point: (-0.56 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.229 ( 6.008 -7.483 -6.491) 11.586 3.382 ( 4.417 -3.338 -3.792) 6.711 3.604 ( -1.122 1.399 -0.315) 1.821 4.013 ( -1.094 7.625 1.091) 7.780 4.347 ( -0.048 -5.931 -15.666) 16.751 4.587 ( 1.096 -0.254 -8.673) 8.746 6.132 ( 2.245 0.593 8.664) 8.970 6.389 ( -1.024 -8.057 13.356) 15.631 6.636 ( -10.791 10.451 -2.409) 15.215 7.199 ( -0.552 6.203 -17.010) 18.114 7.348 ( 5.055 -48.404 0.488) 48.670 10.419 ( 46.612 6.122 1.017) 47.024 11.537 ( 20.102 -70.850 1.469) 73.661 13.368 ( -25.929 15.171 1.427) 30.075 15.561 ( -27.081 36.672 -2.504) 45.656 15.796 ( 2.919 -2.501 -2.009) 4.337 15.808 ( 1.641 0.149 5.394) 5.640 16.859 ( 9.110 46.416 -0.526) 47.305 18.192 ( 2.437 -6.456 7.894) 10.485 18.790 ( -3.674 7.069 -8.907) 11.950 20.880 ( 1.616 -12.675 2.682) 13.056 21.061 ( -0.449 -5.449 0.306) 5.476 21.135 ( 1.442 -1.253 0.042) 1.911 22.036 ( -16.451 19.642 -0.786) 25.633 25.824 ( 1.315 -19.486 -5.182) 20.206 27.067 ( 4.344 5.577 9.181) 11.587 27.986 ( -3.306 -9.420 -1.113) 10.045 28.845 ( -35.682 12.551 -1.168) 37.843 31.213 ( 32.151 -27.405 12.009) 43.919 32.155 ( 21.233 -3.882 -5.693) 22.323 ======================= Grid point 15 (9/120) ======================= q-point: ( 0.44 -0.01 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( -9.716 4.115 15.832) 19.026 3.207 ( -16.465 -0.267 6.407) 17.670 3.580 ( 5.187 0.024 4.270) 6.719 3.858 ( 0.221 1.588 8.776) 8.921 4.267 ( -8.061 -1.022 1.249) 8.221 4.346 ( -8.795 5.627 7.481) 12.845 6.282 ( -4.118 -2.334 -6.272) 7.857 6.581 ( -10.397 2.728 -7.002) 12.828 6.680 ( 20.148 -7.321 18.303) 28.187 6.881 ( 0.949 0.412 9.554) 9.610 7.525 ( -52.319 -18.784 -1.417) 55.607 9.445 ( -27.616 48.622 -2.169) 55.959 11.069 ( -73.958 23.177 -3.676) 77.591 14.317 ( 44.826 -55.660 -0.900) 71.471 15.759 ( 1.259 -0.722 -0.502) 1.536 15.864 ( 3.399 2.267 -4.628) 6.173 15.906 ( 37.593 -12.467 2.912) 39.713 16.387 ( 59.835 35.568 0.054) 69.608 18.302 ( -8.792 1.620 -7.721) 11.812 18.663 ( 9.721 -2.116 10.408) 14.398 20.946 ( -6.589 -1.133 -1.977) 6.972 21.065 ( -0.050 0.409 0.039) 0.414 21.185 ( -19.348 -4.965 -3.180) 20.227 22.275 ( 22.167 -8.934 2.200) 24.001 25.732 ( -22.076 0.338 2.424) 22.211 26.909 ( 9.357 14.330 0.357) 17.119 28.336 ( -32.781 -20.496 -4.196) 38.888 29.570 ( 2.549 -31.191 -9.269) 32.639 30.911 ( -17.884 23.778 -16.153) 33.855 31.559 ( 6.325 27.915 3.844) 28.880 ======================= Grid point 16 (10/120) ======================= q-point: ( 0.44 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( -15.383 15.383 14.232) 25.996 3.013 ( -6.882 6.882 20.933) 23.085 3.689 ( 2.640 -2.640 -1.130) 3.901 3.866 ( -3.871 3.871 17.888) 18.706 4.153 ( -0.524 0.524 -2.622) 2.725 4.313 ( -9.540 9.540 9.437) 16.465 6.210 ( -0.648 0.648 -1.608) 1.851 6.404 ( -13.099 13.099 -10.053) 21.076 6.772 ( -13.087 13.087 -3.985) 18.933 6.791 ( 10.739 -10.739 7.146) 16.785 6.961 ( 7.452 -7.452 22.135) 24.516 9.941 ( -62.157 62.157 -6.802) 88.166 10.312 ( -39.008 39.008 0.075) 55.166 14.201 ( 56.661 -56.661 -1.659) 80.148 15.762 ( 0.724 -0.724 -0.514) 1.145 15.919 ( -1.030 1.030 -6.382) 6.546 16.181 ( 29.920 -29.920 4.136) 42.515 17.495 ( 16.016 -16.016 0.702) 22.661 18.219 ( -5.281 5.281 -7.288) 10.436 18.745 ( 7.164 -7.164 10.557) 14.632 20.652 ( -12.511 12.511 -3.568) 18.049 21.006 ( -1.505 1.505 -0.048) 2.129 21.125 ( -0.921 0.921 -0.328) 1.343 22.462 ( 22.086 -22.086 -0.469) 31.238 25.418 ( -10.019 10.019 5.387) 15.158 27.191 ( -15.707 15.707 -11.482) 25.006 27.781 ( -2.583 2.583 3.804) 5.274 29.206 ( 16.984 -16.984 -7.604) 25.193 30.976 ( -26.033 26.033 -19.731) 41.770 31.915 ( -11.514 11.514 3.386) 16.632 ======================= Grid point 18 (11/120) ======================= q-point: (-0.13 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.000 -21.532 -36.398) 42.290 1.419 ( 0.000 -53.811 -13.635) 55.512 1.855 ( 0.000 -66.514 -19.605) 69.343 3.616 ( 0.000 5.752 -5.799) 8.168 3.693 ( 0.000 -1.307 -6.007) 6.148 4.141 ( -0.000 -1.994 2.582) 3.262 6.158 ( 0.000 20.553 -36.259) 41.679 6.245 ( -0.000 -7.920 4.120) 8.927 6.262 ( 0.000 -9.118 2.374) 9.422 6.439 ( 0.000 -6.513 -1.370) 6.656 6.561 ( 0.000 -14.141 -3.877) 14.663 8.031 ( 0.000 25.320 -21.981) 33.529 8.803 ( 0.000 -32.796 0.679) 32.803 16.022 ( -0.000 3.124 2.572) 4.047 16.043 ( -0.000 1.267 2.699) 2.982 17.129 ( -0.000 17.781 -3.514) 18.125 17.403 ( -0.000 52.825 4.237) 52.994 17.811 ( -0.000 27.068 0.057) 27.068 18.162 ( 0.000 -5.652 2.725) 6.274 18.763 ( 0.000 28.720 -25.819) 38.619 19.880 ( 0.000 -47.365 3.374) 47.485 20.967 ( 0.000 -0.858 0.098) 0.863 21.118 ( -0.000 0.149 0.678) 0.694 23.661 ( -0.000 50.220 -0.526) 50.223 25.042 ( 0.000 -12.091 2.209) 12.291 25.896 ( 0.000 -52.846 -0.014) 52.846 27.623 ( 0.000 -2.228 -0.409) 2.265 30.191 ( -0.000 -113.832 124.370) 168.599 30.638 ( 0.000 -1.237 -1.455) 1.910 31.596 ( -0.000 5.884 0.503) 5.905 ======================= Grid point 20 (12/120) ======================= q-point: (-0.13 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 22.288 12.478 -22.678) 34.158 2.157 ( 47.064 -8.500 -9.119) 48.687 3.396 ( 5.129 4.881 -1.692) 7.280 3.595 ( 17.527 20.579 -3.594) 27.269 3.720 ( 8.933 2.768 -6.554) 11.420 4.223 ( 4.673 1.558 1.991) 5.313 5.692 ( -13.924 -6.387 -38.766) 41.683 6.352 ( 3.715 -1.444 -1.420) 4.231 6.552 ( 10.735 5.996 2.388) 12.525 6.625 ( 11.687 -0.420 -0.125) 11.695 6.777 ( 24.375 -9.271 -2.374) 26.187 8.921 ( 33.931 58.277 4.321) 67.573 9.869 ( 59.448 15.710 2.176) 61.527 15.429 ( -60.464 -58.607 0.760) 84.210 15.870 ( -4.615 -4.632 1.279) 6.662 16.068 ( -1.216 3.601 2.846) 4.748 16.483 ( -30.415 -14.837 -2.494) 33.933 17.433 ( -41.359 19.216 0.171) 45.605 18.338 ( 6.312 1.607 1.170) 6.618 18.427 ( -4.533 -1.368 -8.385) 9.629 20.675 ( 29.764 -2.296 2.479) 29.955 20.989 ( 2.583 -0.419 0.033) 2.617 21.120 ( -0.545 1.127 0.368) 1.305 22.809 ( -35.968 -6.216 0.357) 36.503 25.228 ( 19.472 -4.609 -1.371) 20.057 26.928 ( 15.183 26.556 1.216) 30.614 27.805 ( 22.198 -5.801 0.104) 22.944 30.132 ( -12.332 -34.258 6.465) 36.979 31.573 ( -2.666 15.240 -0.224) 15.474 31.808 ( 16.000 23.483 51.732) 59.022 ======================= Grid point 21 (13/120) ======================= q-point: (-0.13 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 18.624 14.159 -12.775) 26.656 2.875 ( 27.824 2.326 -4.741) 28.321 3.272 ( -3.249 -3.297 -9.179) 10.280 3.695 ( 1.195 -0.348 -0.038) 1.246 4.373 ( 6.729 1.689 3.009) 7.562 4.549 ( 14.992 17.101 2.747) 22.907 5.424 ( -3.889 -2.665 -24.083) 24.540 6.377 ( 1.987 -1.689 0.964) 2.780 6.600 ( -3.735 -3.200 -3.227) 5.882 7.058 ( 13.756 8.314 5.576) 17.013 7.332 ( 43.320 0.554 -0.873) 43.332 10.487 ( -9.349 47.353 0.737) 48.273 11.658 ( 69.032 11.998 1.626) 70.086 13.462 ( -16.930 -22.091 1.176) 27.857 15.434 ( -32.199 -24.499 -1.168) 40.476 15.726 ( -2.344 -2.229 -0.300) 3.249 16.130 ( -1.077 4.556 3.364) 5.764 16.847 ( -45.368 8.340 -0.016) 46.128 18.246 ( -4.169 -2.580 -5.844) 7.628 18.597 ( 7.425 3.518 3.519) 8.938 20.993 ( 6.821 0.900 0.785) 6.925 21.068 ( 3.007 0.939 -0.016) 3.150 21.154 ( 7.174 -3.523 0.413) 8.003 22.001 ( -22.441 -14.487 -0.288) 26.712 25.559 ( 20.394 -4.325 -2.394) 20.984 27.387 ( -16.855 23.047 0.916) 28.567 28.230 ( 28.007 -8.453 4.895) 29.662 28.874 ( -26.579 -45.655 1.451) 52.848 31.904 ( 0.314 18.302 -1.385) 18.357 32.403 ( 5.390 19.610 19.386) 28.096 ======================= Grid point 22 (14/120) ======================= q-point: (-0.13 -0.02 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( 10.066 7.569 -10.736) 16.550 3.192 ( 1.400 -0.783 -8.840) 8.985 3.306 ( 12.840 -0.112 -3.813) 13.394 3.715 ( 0.443 0.519 1.549) 1.692 4.517 ( 6.585 -1.142 5.188) 8.461 4.981 ( 4.395 8.593 6.775) 11.792 5.447 ( 4.974 3.574 -16.794) 17.876 6.319 ( -6.215 -10.016 -1.928) 11.944 6.382 ( -2.541 -0.360 0.049) 2.567 7.397 ( 7.577 4.209 6.117) 10.609 8.393 ( 49.811 5.233 -1.596) 50.111 9.764 ( -58.142 -10.996 1.358) 59.188 12.882 ( 52.334 10.403 -0.114) 53.358 13.846 ( -39.775 15.462 0.143) 42.675 14.993 ( 49.439 2.348 0.675) 49.499 15.689 ( -0.061 0.327 -1.758) 1.790 15.977 ( -44.724 -1.011 1.043) 44.748 16.208 ( -3.590 4.793 2.822) 6.620 18.131 ( -3.141 -1.395 -4.699) 5.822 18.772 ( 5.025 1.278 3.806) 6.432 21.079 ( -1.919 2.571 -0.442) 3.238 21.135 ( 1.481 3.521 0.430) 3.844 21.246 ( 9.787 -4.994 0.259) 10.990 21.427 ( -11.705 -7.913 -0.138) 14.130 25.811 ( 19.212 -10.422 -3.269) 22.100 26.966 ( -36.948 -18.342 3.099) 41.367 27.785 ( 1.962 -16.734 -2.383) 17.016 28.533 ( 4.188 1.894 6.419) 7.895 32.219 ( -4.128 15.748 -2.529) 16.476 32.845 ( 3.480 14.531 7.416) 16.681 ======================= Grid point 23 (15/120) ======================= q-point: (-0.13 -0.02 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.106 ( 2.859 -2.859 -13.568) 14.158 3.261 ( -0.640 0.640 -6.496) 6.559 3.431 ( 5.129 -5.129 -3.377) 8.001 3.726 ( -0.468 0.468 1.916) 2.026 4.573 ( 4.493 -4.493 6.193) 8.872 5.111 ( -2.132 2.132 9.684) 10.142 5.620 ( 1.447 -1.447 -15.330) 15.466 6.044 ( 0.119 -0.119 -2.771) 2.777 6.367 ( -0.019 0.019 0.770) 0.770 7.515 ( 1.670 -1.670 6.403) 6.824 8.969 ( -20.437 20.437 1.825) 28.959 9.060 ( 24.272 -24.272 -2.075) 34.389 13.314 ( -23.929 23.929 -0.031) 33.841 13.771 ( 18.503 -18.503 0.142) 26.168 15.298 ( -26.021 26.021 0.552) 36.803 15.673 ( 3.941 -3.941 0.051) 5.573 15.786 ( 15.831 -15.831 -2.274) 22.504 16.232 ( -3.512 3.512 3.703) 6.195 18.082 ( -0.900 0.900 -4.155) 4.346 18.836 ( 1.830 -1.830 3.896) 4.678 21.090 ( -0.626 0.626 -0.581) 1.059 21.202 ( -0.245 0.245 0.574) 0.671 21.213 ( -4.571 4.571 -0.144) 6.466 21.324 ( 4.875 -4.875 0.164) 6.897 25.901 ( 16.495 -16.495 -3.617) 23.606 26.236 ( -1.941 1.941 2.573) 3.762 27.704 ( 4.278 -4.278 -3.160) 6.826 28.582 ( -3.620 3.620 7.215) 8.847 32.336 ( -10.300 10.300 -2.882) 14.849 33.037 ( -4.808 4.808 4.496) 8.152 ======================= Grid point 28 (16/120) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( -0.000 15.341 20.990) 25.999 3.177 ( -0.000 22.892 1.623) 22.949 3.487 ( -0.000 -3.157 6.528) 7.251 3.700 ( -0.000 8.513 3.577) 9.234 4.071 ( -0.000 14.896 8.618) 17.209 4.312 ( -0.000 8.934 -1.573) 9.072 6.150 ( -0.000 -16.521 33.692) 37.525 6.442 ( 0.000 2.793 -2.987) 4.089 6.623 ( -0.000 6.135 -0.779) 6.185 6.828 ( -0.000 7.872 -0.089) 7.873 7.882 ( -0.000 48.403 -0.756) 48.409 8.877 ( -0.000 40.062 -3.578) 40.221 10.906 ( -0.000 70.429 -4.263) 70.558 15.242 ( 0.000 -38.834 -0.458) 38.837 15.678 ( 0.000 -74.816 -0.554) 74.818 15.819 ( 0.000 -5.065 -1.673) 5.334 15.897 ( 0.000 -2.787 -3.350) 4.358 15.971 ( 0.000 -39.119 2.787) 39.218 18.422 ( 0.000 10.256 -6.291) 12.032 18.480 ( -0.000 -9.426 10.438) 14.064 20.974 ( -0.000 2.499 -0.552) 2.559 21.061 ( 0.000 -2.138 -0.112) 2.141 21.358 ( -0.000 26.724 -5.130) 27.212 22.301 ( 0.000 -21.963 2.747) 22.135 25.710 ( -0.000 21.471 0.579) 21.479 26.700 ( 0.000 -8.937 2.311) 9.231 28.607 ( -0.000 40.102 0.280) 40.103 30.527 ( 0.000 1.135 -33.002) 33.022 30.685 ( -0.000 -2.468 4.369) 5.017 31.229 ( 0.000 -3.774 -12.085) 12.660 ======================= Grid point 29 (17/120) ======================= q-point: ( 0.31 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 5.767 13.926 12.538) 19.606 3.349 ( 2.162 -1.425 1.779) 3.142 3.557 ( -8.060 16.856 3.059) 18.932 3.759 ( -0.852 -0.017 1.812) 2.002 4.439 ( 7.926 7.757 -0.832) 11.122 4.509 ( 0.373 10.447 -4.023) 11.201 5.860 ( -1.389 -8.031 26.447) 27.675 6.425 ( -1.550 -1.199 1.019) 2.209 6.706 ( -5.991 2.345 0.461) 6.450 7.047 ( 4.615 10.585 -8.970) 14.622 8.637 ( -12.265 54.437 0.329) 55.803 9.513 ( 15.071 -23.745 -0.640) 28.132 12.615 ( 17.666 69.444 -2.864) 71.713 13.614 ( -27.561 -35.978 0.015) 45.322 15.155 ( 1.629 -24.163 1.548) 24.267 15.325 ( 23.956 -36.208 -1.009) 43.427 15.734 ( -1.060 -1.791 0.901) 2.268 15.901 ( 4.868 -3.349 -3.342) 6.788 18.304 ( -0.571 -7.433 8.403) 11.233 18.633 ( 0.588 9.567 -6.787) 11.745 21.019 ( 0.685 -2.683 0.705) 2.858 21.020 ( 1.161 1.800 -0.516) 2.203 21.669 ( -12.465 18.702 -3.230) 22.706 21.835 ( -8.021 -18.273 2.348) 20.094 26.156 ( -0.464 22.040 1.740) 22.114 26.623 ( 15.732 -15.192 -0.982) 21.892 28.970 ( -25.300 16.330 0.073) 30.113 29.407 ( -49.582 -14.191 -4.903) 51.806 31.257 ( 34.389 -15.352 3.999) 37.872 31.598 ( 30.368 7.740 -18.754) 36.522 ======================= Grid point 30 (18/120) ======================= q-point: ( 0.31 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.204 ( 6.179 7.406 7.348) 12.125 3.378 ( 2.199 0.350 3.096) 3.814 3.653 ( -2.249 1.291 -1.008) 2.782 3.774 ( -5.287 9.399 3.494) 11.336 4.630 ( -0.535 6.262 -6.739) 9.215 4.694 ( 3.226 2.570 -11.451) 12.171 5.826 ( 3.399 2.416 18.826) 19.282 6.330 ( -2.339 -6.895 6.377) 9.679 6.537 ( -11.618 3.048 -0.687) 12.030 7.328 ( 2.691 8.364 -11.502) 14.474 8.523 ( -1.559 -64.603 -0.999) 64.630 9.686 ( 3.145 57.293 1.182) 57.391 12.760 ( 3.874 -51.912 1.056) 52.067 13.445 ( 14.481 -0.630 -0.958) 14.526 15.094 ( -9.766 -1.259 -0.520) 9.860 15.709 ( 1.872 5.268 2.448) 6.104 15.824 ( 17.298 45.327 -0.295) 48.517 15.938 ( 6.257 -0.906 -3.410) 7.183 18.169 ( 0.566 -5.971 7.289) 9.439 18.800 ( -1.280 7.378 -6.803) 10.117 20.981 ( 2.130 -3.820 1.362) 4.581 21.097 ( 2.471 1.562 -0.634) 2.992 21.316 ( -7.204 -15.245 1.153) 16.901 21.713 ( -15.242 15.654 -1.244) 21.884 26.298 ( 3.092 -16.255 1.111) 16.584 26.721 ( -6.812 13.098 -0.761) 14.783 28.160 ( -18.438 -11.459 2.762) 21.884 28.745 ( -33.089 7.192 -6.303) 34.443 31.542 ( 31.854 -21.753 6.076) 39.049 32.306 ( 26.150 1.595 -8.669) 27.596 ======================= Grid point 31 (19/120) ======================= q-point: (-0.69 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.334 ( 1.563 -1.563 3.593) 4.218 3.421 ( -0.319 0.319 6.293) 6.309 3.627 ( 0.652 -0.652 -3.653) 3.768 3.829 ( -7.332 7.332 5.861) 11.911 4.688 ( -3.562 3.562 -9.322) 10.596 4.747 ( 0.092 -0.092 -16.204) 16.204 6.025 ( -0.246 0.246 19.086) 19.089 6.072 ( 1.574 -1.574 4.653) 5.158 6.468 ( -6.741 6.741 -0.065) 9.534 7.442 ( -3.147 3.147 -11.947) 12.749 7.746 ( 33.601 -33.601 -1.207) 47.534 10.606 ( -37.351 37.351 2.334) 52.874 11.927 ( 40.057 -40.057 -0.398) 56.651 13.639 ( 43.559 -43.559 0.386) 61.603 14.952 ( -35.263 35.263 -1.179) 49.883 15.733 ( 0.548 -0.548 4.120) 4.192 15.946 ( 5.460 -5.460 -4.024) 8.708 16.717 ( -23.627 23.627 -0.135) 33.414 18.107 ( 3.253 -3.253 6.610) 8.054 18.861 ( -4.350 4.350 -6.753) 9.135 20.952 ( 8.411 -8.411 1.339) 11.971 21.056 ( 1.563 -1.563 0.639) 2.301 21.169 ( 0.865 -0.865 -0.526) 1.331 21.723 ( -15.096 15.096 -0.402) 21.353 25.992 ( 6.864 -6.864 -4.995) 10.918 26.764 ( -11.582 11.582 10.471) 19.440 28.201 ( 6.311 -6.311 -8.264) 12.163 28.232 ( -21.847 21.847 0.612) 30.902 31.644 ( 27.777 -27.777 6.804) 39.867 32.593 ( 11.524 -11.524 -5.910) 17.337 ======================= Grid point 35 (20/120) ======================= q-point: ( 0.31 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( -21.855 5.909 21.772) 31.410 2.445 ( -29.213 -2.454 22.160) 36.749 3.472 ( -14.752 11.643 7.566) 20.259 3.680 ( 0.953 5.691 4.263) 7.174 3.905 ( -10.302 4.534 12.123) 16.543 4.178 ( -4.926 1.155 -2.215) 5.523 6.220 ( -0.448 -4.559 5.918) 7.483 6.437 ( -18.221 2.269 -7.490) 19.830 6.559 ( 7.723 -1.522 21.479) 22.876 6.714 ( -0.331 0.507 8.953) 8.973 6.827 ( -16.819 -11.125 5.114) 20.804 8.802 ( -38.043 57.598 -7.908) 69.479 9.820 ( -56.892 16.964 -2.671) 59.428 15.410 ( 59.736 -58.177 -1.182) 83.393 15.836 ( 3.715 -3.669 -2.218) 5.673 15.992 ( 0.953 2.860 -4.951) 5.796 16.551 ( 31.559 -15.368 4.386) 35.375 17.431 ( 41.866 19.816 0.044) 46.319 18.262 ( -7.960 2.991 -5.544) 10.151 18.653 ( 11.330 -5.237 12.804) 17.881 20.609 ( -30.336 -0.844 -4.195) 30.636 20.989 ( -2.194 -0.011 0.000) 2.194 21.110 ( 0.279 1.339 -0.650) 1.514 22.802 ( 33.569 -7.957 -0.222) 34.500 25.266 ( -19.224 -2.711 2.597) 19.588 26.895 ( -17.140 21.790 -2.184) 27.809 27.804 ( -19.275 -5.436 0.034) 20.027 29.849 ( -6.659 -19.747 -24.755) 32.359 30.946 ( -22.011 24.644 -28.537) 43.659 31.594 ( 2.018 14.481 1.271) 14.676 ======================= Grid point 37 (21/120) ======================= q-point: (-0.25 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 0.000 -15.425 -29.057) 32.898 2.565 ( 0.000 -37.303 -9.609) 38.520 3.238 ( 0.000 -36.776 -14.821) 39.650 3.616 ( 0.000 7.826 -7.624) 10.925 3.896 ( 0.000 -3.576 -10.208) 10.816 4.167 ( 0.000 -5.764 1.755) 6.026 6.331 ( 0.000 -2.467 -6.887) 7.316 6.333 ( -0.000 -7.906 5.402) 9.576 6.648 ( 0.000 6.266 -26.379) 27.113 6.665 ( 0.000 -9.370 -4.213) 10.274 7.044 ( 0.000 -32.534 0.443) 32.537 8.108 ( 0.000 -23.810 5.873) 24.523 9.650 ( 0.000 -55.318 3.508) 55.429 15.890 ( -0.000 3.677 3.308) 4.946 15.936 ( -0.000 2.865 4.358) 5.215 16.238 ( -0.000 55.624 1.139) 55.635 16.701 ( -0.000 32.926 -4.332) 33.210 16.996 ( -0.000 54.641 -0.048) 54.641 18.230 ( -0.000 -8.751 5.488) 10.329 18.711 ( 0.000 15.054 -13.589) 20.281 20.648 ( 0.000 -36.888 5.454) 37.289 20.995 ( 0.000 -3.337 0.473) 3.370 21.093 ( -0.000 0.934 0.743) 1.193 22.844 ( -0.000 34.002 -1.934) 34.057 25.325 ( 0.000 -17.178 -0.911) 17.202 26.666 ( 0.000 -18.403 -1.428) 18.458 27.874 ( 0.000 -27.024 -0.134) 27.024 30.030 ( -0.000 -48.176 59.336) 76.431 30.703 ( 0.000 -0.556 -3.285) 3.332 31.411 ( -0.000 11.153 1.066) 11.203 ======================= Grid point 38 (22/120) ======================= q-point: (-0.25 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 18.528 -18.528 -23.412) 35.138 2.110 ( 12.077 -12.077 -34.458) 38.458 2.905 ( 33.964 -33.964 -20.466) 52.211 3.767 ( -2.197 2.197 -5.026) 5.909 3.811 ( -0.290 0.290 -13.231) 13.237 4.105 ( 2.556 -2.556 2.738) 4.535 6.144 ( 6.578 -6.578 8.220) 12.414 6.198 ( 0.967 -0.967 1.147) 1.785 6.509 ( 5.109 -5.109 0.217) 7.228 6.630 ( 5.152 -5.152 -7.144) 10.204 6.804 ( 6.557 -6.557 -22.528) 24.361 8.311 ( 6.018 -6.018 2.615) 8.904 8.978 ( 26.172 -26.172 0.652) 37.019 15.901 ( -3.452 3.452 3.687) 6.118 15.993 ( 0.746 -0.746 5.084) 5.193 16.590 ( -55.235 55.235 1.613) 78.131 17.047 ( -17.627 17.627 -5.731) 25.578 17.944 ( -7.244 7.244 -0.423) 10.254 18.133 ( 4.566 -4.566 5.088) 8.221 18.926 ( -15.532 15.532 -14.644) 26.399 20.029 ( 23.699 -23.699 4.240) 33.783 20.967 ( 0.389 -0.389 -0.140) 0.568 21.107 ( 0.536 -0.536 1.041) 1.288 23.471 ( -27.155 27.155 3.024) 38.521 24.962 ( 7.843 -7.843 -2.923) 11.471 26.303 ( 32.902 -32.902 1.045) 46.542 27.660 ( 1.401 -1.401 -1.156) 2.294 29.286 ( 45.232 -45.232 51.954) 82.408 30.691 ( 3.330 -3.330 2.835) 5.497 31.601 ( 0.645 -0.645 -0.286) 0.956 ======================= Grid point 40 (23/120) ======================= q-point: (-0.25 -0.03 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 14.920 7.027 -19.651) 25.654 3.075 ( 28.007 -7.103 -6.473) 29.610 3.458 ( -5.143 0.175 -7.554) 9.141 3.748 ( 2.028 0.427 -3.211) 3.821 4.210 ( 15.639 12.532 -3.883) 20.413 4.310 ( 8.639 0.089 2.139) 8.901 6.088 ( -13.361 -5.335 -30.948) 34.128 6.414 ( 0.256 -2.772 -0.083) 2.785 6.668 ( 3.276 3.252 -0.018) 4.616 6.833 ( 10.239 1.045 3.145) 10.762 7.545 ( 50.782 -19.625 0.631) 54.446 9.488 ( 23.846 46.999 2.188) 52.747 11.146 ( 73.911 22.663 4.117) 77.417 14.333 ( -45.367 -55.192 0.731) 71.449 15.772 ( -3.344 -2.516 0.729) 4.248 15.843 ( -37.414 -12.502 -2.830) 39.549 15.959 ( -2.600 4.285 4.315) 6.614 16.391 ( -59.447 35.202 0.451) 69.089 18.425 ( 4.388 -0.330 0.971) 4.506 18.475 ( -3.184 0.206 -4.855) 5.810 20.973 ( 3.990 -0.129 0.932) 4.100 21.064 ( -1.001 0.141 -0.050) 1.012 21.249 ( 22.146 -8.127 3.287) 23.818 22.238 ( -23.426 -7.236 -1.660) 24.574 25.689 ( 23.120 -2.339 -1.993) 23.323 26.905 ( -10.520 18.979 -0.069) 21.700 28.406 ( 34.420 -16.070 2.998) 38.104 29.734 ( -13.812 -45.281 7.000) 47.856 31.354 ( 15.535 32.356 28.691) 45.951 31.502 ( -7.120 24.083 -1.372) 25.150 ======================= Grid point 41 (24/120) ======================= q-point: (-0.25 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 11.603 9.731 -11.719) 19.148 3.404 ( -2.832 2.350 -8.305) 9.084 3.430 ( 17.428 -3.285 -4.703) 18.348 3.722 ( -0.120 -2.432 -1.978) 3.137 4.449 ( 9.335 -2.954 5.442) 11.202 4.655 ( 4.127 9.244 6.503) 12.033 5.835 ( -3.701 -0.625 -24.675) 24.959 6.382 ( 1.480 -2.587 1.653) 3.408 6.573 ( -5.892 -7.107 -4.984) 10.491 7.139 ( 10.531 4.387 11.185) 15.977 8.440 ( 62.767 -6.042 -1.455) 63.074 9.767 ( -55.693 7.567 1.163) 56.216 12.851 ( 51.478 -1.958 1.575) 51.540 13.410 ( -6.456 16.155 0.070) 17.397 15.069 ( 7.100 -6.746 -0.113) 9.795 15.718 ( -4.010 1.809 -1.833) 4.766 15.802 ( -48.388 15.706 0.251) 50.873 16.013 ( -4.940 6.533 4.562) 9.376 18.287 ( -5.801 -1.218 -8.338) 10.230 18.649 ( 7.718 0.898 6.757) 10.297 21.040 ( -1.010 1.773 -0.464) 2.092 21.060 ( 0.621 2.763 0.411) 2.861 21.408 ( 15.499 -11.957 1.486) 19.631 21.632 ( -16.780 -11.265 -1.109) 20.241 26.094 ( 24.941 -6.889 -4.867) 26.329 26.930 ( -23.532 11.068 4.292) 26.357 28.448 ( -15.905 -40.819 -1.847) 43.847 28.528 ( 14.584 -18.866 7.769) 25.080 31.864 ( -10.133 26.549 -4.605) 28.788 32.205 ( 8.403 27.884 14.921) 32.722 ======================= Grid point 42 (25/120) ======================= q-point: (-0.25 -0.03 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( 2.997 5.260 -7.286) 9.473 3.419 ( -0.599 1.756 -12.027) 12.169 3.615 ( 5.491 -1.955 -1.745) 6.084 3.694 ( 3.344 -2.499 -2.665) 4.953 4.538 ( 8.854 -6.448 7.904) 13.507 4.788 ( -1.950 4.037 15.369) 16.010 5.918 ( 5.242 5.703 -18.628) 20.174 6.236 ( -9.738 -7.635 -8.151) 14.818 6.375 ( 3.088 -3.768 1.406) 5.071 7.350 ( 5.917 -0.299 12.752) 14.061 8.611 ( -51.739 10.342 2.344) 52.815 9.546 ( 59.062 -16.635 -2.773) 61.422 12.891 ( -50.966 14.580 0.012) 53.011 13.860 ( 39.564 14.353 0.557) 42.091 14.960 ( -49.121 1.740 0.235) 49.152 15.727 ( 2.751 0.293 -3.185) 4.219 16.005 ( 40.012 0.038 -0.027) 40.012 16.050 ( -0.497 4.448 4.832) 6.587 18.180 ( -3.908 0.580 -7.335) 8.332 18.768 ( 4.970 -1.875 6.931) 8.733 21.051 ( -2.250 4.473 -1.035) 5.113 21.144 ( -0.757 2.153 0.463) 2.328 21.213 ( -8.733 -2.816 -0.200) 9.177 21.458 ( 11.823 -9.853 0.485) 15.398 26.248 ( -13.471 -7.337 1.672) 15.430 26.411 ( 15.930 -20.818 -4.152) 26.540 27.923 ( 6.412 -9.689 -3.903) 12.257 28.362 ( -4.463 -3.896 9.720) 11.383 32.091 ( -16.688 22.629 -6.006) 28.751 32.721 ( -1.531 15.524 7.671) 17.383 ======================= Grid point 46 (26/120) ======================= q-point: ( 0.18 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -0.000 24.599 25.108) 35.150 2.422 ( -0.000 44.864 5.125) 45.156 3.068 ( -0.000 50.794 3.866) 50.941 3.477 ( -0.000 -7.341 5.872) 9.400 3.727 ( -0.000 2.509 6.779) 7.228 4.208 ( -0.000 4.935 -1.941) 5.303 5.760 ( -0.000 -16.772 41.663) 44.912 6.392 ( -0.000 5.778 -0.904) 5.848 6.452 ( -0.000 9.345 0.936) 9.392 6.617 ( -0.000 10.864 0.695) 10.886 7.048 ( -0.000 34.990 -0.010) 34.990 8.190 ( -0.000 30.807 -2.763) 30.931 9.711 ( -0.000 56.506 -2.578) 56.564 15.941 ( 0.000 -4.733 -1.940) 5.115 16.004 ( 0.000 -2.911 -2.549) 3.869 16.260 ( 0.000 -57.456 -1.054) 57.465 16.631 ( 0.000 -31.519 2.663) 31.631 16.999 ( 0.000 -54.410 -0.266) 54.410 18.315 ( -0.000 9.371 -3.120) 9.876 18.451 ( -0.000 -8.859 12.069) 14.971 20.734 ( -0.000 34.783 -3.258) 34.936 21.007 ( -0.000 5.348 -0.667) 5.389 21.104 ( 0.000 -1.389 -0.405) 1.447 22.814 ( 0.000 -34.735 1.082) 34.752 25.313 ( -0.000 16.472 0.388) 16.476 26.645 ( -0.000 17.108 0.704) 17.122 27.872 ( -0.000 27.684 0.049) 27.684 30.655 ( -0.000 -0.007 1.678) 1.678 31.209 ( 0.000 -0.879 -35.431) 35.442 31.568 ( 0.000 10.815 -35.942) 37.534 ======================= Grid point 47 (27/120) ======================= q-point: ( 0.18 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 8.830 22.587 14.145) 28.075 2.978 ( -11.538 34.184 3.476) 36.246 3.326 ( -2.197 -3.798 5.536) 7.064 3.707 ( -0.240 1.719 1.411) 2.237 4.169 ( 19.080 20.851 0.440) 28.266 4.356 ( 0.916 8.971 -2.023) 9.242 5.480 ( -2.512 -7.474 27.883) 28.976 6.419 ( -2.330 1.811 0.101) 2.952 6.635 ( -0.481 2.695 1.882) 3.322 6.917 ( 5.542 14.340 -3.852) 15.849 7.551 ( -20.504 50.492 -0.074) 54.497 9.523 ( 45.743 21.046 -1.342) 50.371 11.216 ( 22.203 73.545 -2.863) 76.877 14.344 ( -54.854 -45.734 -0.408) 71.419 15.784 ( -4.505 -8.124 -0.424) 9.299 15.799 ( -11.141 -32.814 1.530) 34.687 16.026 ( 5.478 -3.033 -2.512) 6.746 16.401 ( 34.677 -59.224 -0.428) 68.630 18.290 ( -1.678 -5.613 6.520) 8.765 18.540 ( 2.112 9.692 -3.448) 10.502 20.985 ( 0.395 3.088 -0.348) 3.132 21.063 ( -0.007 -1.794 0.048) 1.795 21.302 ( -10.427 23.044 -2.035) 25.375 22.213 ( -6.086 -24.328 0.866) 25.092 25.658 ( -4.243 23.661 1.105) 24.063 26.905 ( 21.710 -10.998 -0.017) 24.337 28.449 ( -12.532 34.783 -1.455) 37.000 29.829 ( -48.219 -17.847 -3.032) 51.505 31.459 ( 27.008 -9.207 1.141) 28.557 31.959 ( 22.486 1.521 -28.043) 35.977 ======================= Grid point 48 (28/120) ======================= q-point: ( 0.18 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 9.578 15.870 8.537) 20.408 3.244 ( -3.387 1.497 6.572) 7.543 3.356 ( -5.325 19.559 3.090) 20.505 3.714 ( -0.552 0.532 -0.354) 0.845 4.542 ( -0.930 10.155 -3.754) 10.866 4.764 ( 12.774 7.193 -4.343) 15.290 5.403 ( 0.952 2.037 17.989) 18.128 6.386 ( -0.094 -3.444 0.828) 3.543 6.521 ( -10.105 -1.788 0.997) 10.310 7.300 ( 5.569 10.984 -5.525) 13.498 8.417 ( -7.111 62.451 0.877) 62.860 9.784 ( 8.371 -55.336 -0.635) 55.970 12.875 ( -4.125 50.931 -0.909) 51.106 13.414 ( 16.895 -8.227 -0.237) 18.793 15.068 ( -5.698 8.739 -0.044) 10.433 15.691 ( -0.469 -1.759 0.933) 2.046 15.808 ( 17.570 -53.103 -0.310) 55.935 16.085 ( 6.870 -4.014 -2.759) 8.422 18.156 ( -1.094 -4.831 4.897) 6.966 18.750 ( 0.941 7.850 -3.700) 8.729 21.030 ( 1.917 -2.798 0.483) 3.426 21.069 ( 2.812 1.915 -0.363) 3.422 21.430 ( -13.158 15.345 -0.843) 20.231 21.616 ( -10.399 -16.916 0.585) 19.866 26.019 ( -8.472 23.715 2.735) 25.331 26.992 ( 12.676 -21.155 -2.167) 24.757 28.417 ( -37.950 -19.203 1.038) 42.544 28.664 ( -21.305 15.153 -5.502) 26.716 31.798 ( 26.244 -11.341 2.297) 28.682 32.461 ( 23.900 0.999 -10.620) 26.173 ======================= Grid point 49 (29/120) ======================= q-point: ( 0.18 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( 0.465 7.240 8.895) 11.478 3.240 ( -0.853 2.640 5.618) 6.266 3.541 ( -6.172 10.692 3.352) 12.792 3.713 ( 0.560 -0.608 -1.666) 1.860 4.677 ( -5.355 9.115 -5.610) 11.968 5.020 ( 6.666 -0.068 -8.508) 10.809 5.582 ( 4.054 8.164 13.902) 16.624 6.138 ( -7.171 -9.629 3.044) 12.386 6.391 ( -3.443 1.941 -0.429) 3.975 7.528 ( 0.465 5.529 -6.006) 8.176 8.645 ( 11.365 -52.076 -1.244) 53.317 9.504 ( -17.715 59.140 1.571) 61.756 12.891 ( 15.129 -50.426 0.008) 52.646 13.869 ( 13.809 39.555 -0.378) 41.898 14.965 ( 1.966 -49.289 -0.226) 49.328 15.681 ( 0.487 0.283 1.603) 1.699 16.001 ( -1.967 45.564 0.110) 45.607 16.131 ( 6.362 -4.950 -3.160) 8.658 18.068 ( 0.590 -3.191 4.117) 5.242 18.872 ( -1.691 4.851 -3.736) 6.352 21.035 ( 4.740 -2.245 0.600) 5.279 21.150 ( 1.608 -2.632 -0.152) 3.088 21.211 ( -1.930 -7.229 0.004) 7.483 21.466 ( -10.170 11.733 -0.285) 15.530 26.215 ( -9.410 11.611 2.984) 15.240 26.405 ( -18.833 -11.600 -1.545) 22.173 27.869 ( -11.998 8.927 1.793) 15.062 28.519 ( -1.432 -5.738 -6.117) 8.509 32.006 ( 22.737 -17.265 2.957) 28.702 32.843 ( 14.831 -3.774 -4.720) 16.015 ======================= Grid point 54 (30/120) ======================= q-point: ( 0.18 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -25.378 25.378 15.656) 39.156 1.398 ( -15.738 15.738 35.485) 41.887 2.669 ( -49.426 49.426 5.879) 70.145 3.594 ( 3.659 -3.659 8.704) 10.126 3.673 ( 0.105 -0.105 3.905) 3.908 4.160 ( -1.914 1.914 -2.334) 3.574 6.011 ( 15.360 -15.360 41.747) 47.061 6.290 ( -6.265 6.265 -6.904) 11.232 6.302 ( -1.851 1.851 8.543) 8.935 6.484 ( -6.100 6.100 2.670) 9.031 6.520 ( -4.383 4.383 4.169) 7.471 8.321 ( -24.975 24.975 0.951) 35.333 8.988 ( -25.868 25.868 -0.368) 36.584 15.958 ( 4.294 -4.294 -2.095) 6.424 16.072 ( -0.868 0.868 -2.915) 3.163 16.626 ( 56.599 -56.599 -2.069) 80.069 16.960 ( 16.826 -16.826 3.221) 24.013 17.938 ( 7.343 -7.343 0.176) 10.387 18.211 ( -4.856 4.856 -2.848) 7.434 18.586 ( 10.945 -10.945 19.027) 24.527 20.099 ( -23.473 23.473 -2.798) 33.314 20.965 ( -0.354 0.354 0.091) 0.509 21.123 ( -0.299 0.299 -0.587) 0.724 23.536 ( 28.644 -28.644 -3.278) 40.641 24.918 ( -7.431 7.431 1.591) 10.628 26.322 ( -35.093 35.093 -0.787) 49.636 27.643 ( -1.078 1.078 0.594) 1.637 30.300 ( 3.317 -3.317 -25.550) 25.977 31.208 ( -43.519 43.519 -75.995) 97.790 31.600 ( -0.194 0.194 -0.731) 0.780 ======================= Grid point 55 (31/120) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( 0.000 -8.217 -17.805) 19.610 3.213 ( 0.000 -15.087 -1.884) 15.204 3.591 ( 0.000 3.711 -3.973) 5.437 3.832 ( 0.000 -2.115 -9.922) 10.145 4.256 ( 0.000 -10.156 -10.988) 14.962 4.305 ( 0.000 -7.321 -1.250) 7.427 6.311 ( -0.000 -5.060 10.412) 11.577 6.550 ( 0.000 -9.790 0.820) 9.825 6.761 ( 0.000 24.150 -22.791) 33.206 6.871 ( 0.000 -1.695 -4.142) 4.475 7.863 ( 0.000 -49.885 1.270) 49.901 8.805 ( 0.000 -45.423 3.738) 45.577 10.827 ( 0.000 -70.437 3.844) 70.542 15.234 ( -0.000 38.121 0.358) 38.123 15.661 ( -0.000 72.314 1.169) 72.323 15.785 ( -0.000 4.445 1.719) 4.766 15.825 ( -0.000 1.786 3.980) 4.363 16.039 ( -0.000 42.383 -4.225) 42.593 18.285 ( -0.000 -9.390 7.720) 12.156 18.685 ( 0.000 10.949 -10.505) 15.174 20.957 ( 0.000 -3.890 1.283) 4.096 21.058 ( -0.000 1.470 0.256) 1.492 21.256 ( 0.000 -25.785 5.203) 26.305 22.362 ( -0.000 21.202 -3.486) 21.486 25.724 ( 0.000 -20.236 -0.830) 20.253 26.753 ( -0.000 8.876 -3.223) 9.443 28.614 ( 0.000 -41.498 -0.526) 41.501 29.852 ( -0.000 -23.098 32.735) 40.064 30.790 ( 0.000 0.809 -6.549) 6.599 31.124 ( -0.000 14.182 2.077) 14.334 ======================= Grid point 56 (32/120) ======================= q-point: (-0.38 -0.05 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 0.347 -23.766 -17.457) 29.490 2.893 ( 6.097 -12.084 -20.349) 24.440 3.698 ( 1.877 2.741 -7.731) 8.415 3.763 ( 5.188 -7.862 -12.631) 15.756 4.137 ( 2.656 -4.359 -6.669) 8.399 4.182 ( 1.749 -6.497 -8.214) 10.618 6.202 ( 0.570 -4.903 5.320) 7.257 6.301 ( -2.517 -17.502 5.429) 18.497 6.680 ( -2.687 -20.018 1.790) 20.276 6.864 ( -1.581 -3.567 -5.949) 7.114 7.177 ( -7.883 17.049 -21.040) 28.204 8.630 ( 58.590 -45.316 9.561) 74.684 9.774 ( 18.700 -54.205 2.052) 57.377 15.386 ( -58.104 59.230 1.290) 82.981 15.789 ( -2.175 2.192 2.527) 3.990 15.887 ( 1.978 0.552 5.808) 6.161 16.644 ( -15.959 33.249 -5.201) 37.246 17.436 ( 20.263 42.404 -0.534) 46.999 18.141 ( 2.715 -7.242 6.769) 10.278 18.879 ( -5.644 12.208 -10.364) 16.979 20.521 ( 0.785 -30.459 4.791) 30.844 20.989 ( 0.230 -1.897 -0.023) 1.911 21.096 ( 1.635 -0.152 0.796) 1.824 22.802 ( -10.301 31.006 -0.246) 32.673 25.325 ( -0.085 -18.729 -3.427) 19.040 26.849 ( 14.401 -19.080 2.481) 24.033 27.808 ( -4.060 -15.217 -0.514) 15.758 29.318 ( 8.447 -29.113 25.634) 39.699 30.677 ( -0.057 -3.812 4.855) 6.173 31.625 ( 16.342 0.713 -1.955) 16.474 ======================= Grid point 59 (33/120) ======================= q-point: (-0.38 -0.05 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( 8.392 4.710 -11.039) 14.645 3.337 ( -3.024 3.666 3.060) 5.652 3.636 ( 10.562 -3.386 -4.134) 11.837 3.802 ( -4.488 -0.088 -2.782) 5.281 4.429 ( 7.370 -0.827 0.717) 7.451 4.468 ( 2.969 3.269 -1.297) 4.603 6.317 ( -10.831 -3.578 -17.175) 20.618 6.382 ( 2.471 -2.638 5.189) 6.324 6.748 ( 3.534 0.724 -3.143) 4.785 6.872 ( 2.577 -0.150 6.094) 6.618 8.644 ( 55.179 -11.585 -0.338) 56.383 9.500 ( -23.588 15.071 0.657) 27.999 12.560 ( 71.361 17.850 2.669) 73.608 13.616 ( -34.742 -27.202 -0.206) 44.124 15.190 ( -25.820 -0.465 -2.035) 25.904 15.306 ( -36.667 25.538 0.886) 44.693 15.757 ( -0.240 0.604 -1.565) 1.694 15.831 ( -2.018 3.195 3.764) 5.333 18.474 ( 0.328 -0.396 -1.314) 1.411 18.490 ( 0.191 0.440 0.193) 0.517 21.007 ( 2.037 0.810 0.852) 2.352 21.033 ( -2.182 1.004 -0.686) 2.498 21.599 ( 19.308 -10.489 3.909) 22.318 21.889 ( -17.888 -9.498 -3.178) 20.501 26.186 ( 22.947 3.437 -1.193) 23.234 26.613 ( -18.533 11.496 -0.090) 21.809 28.942 ( 25.816 -31.728 3.461) 41.050 29.340 ( -17.988 -43.503 1.164) 47.089 31.262 ( 15.139 34.263 13.877) 39.946 31.366 ( -12.773 32.723 -5.708) 35.589 ======================= Grid point 60 (34/120) ======================= q-point: ( 0.62 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( -0.755 5.792 -2.375) 6.306 3.383 ( 1.153 6.924 0.776) 7.062 3.654 ( -5.562 -1.152 0.022) 5.680 3.829 ( 10.363 -1.132 -1.402) 10.519 4.470 ( -5.766 0.399 9.743) 11.328 4.531 ( 5.881 -2.403 3.213) 7.119 6.146 ( -2.431 0.544 -12.859) 13.098 6.410 ( 5.701 -4.224 1.885) 7.342 6.597 ( -6.771 -5.480 -10.589) 13.712 7.052 ( 8.240 0.832 16.654) 18.600 8.500 ( -64.019 -2.924 1.417) 64.101 9.712 ( 56.793 4.713 -1.477) 57.007 12.785 ( -52.017 2.632 -1.554) 52.106 13.427 ( 1.530 14.731 0.877) 14.836 15.083 ( -2.907 -9.071 0.559) 9.542 15.751 ( 26.833 8.643 -1.440) 28.227 15.830 ( 9.522 7.655 -0.539) 12.229 15.877 ( 15.970 8.533 1.792) 18.195 18.326 ( -6.965 0.665 -8.846) 11.278 18.646 ( 7.416 -1.303 8.980) 11.719 21.009 ( -3.285 2.036 -1.430) 4.121 21.083 ( 1.972 2.345 0.846) 3.179 21.343 ( -15.485 -8.580 -1.606) 17.776 21.686 ( 16.072 -13.956 1.518) 21.340 26.282 ( -25.562 -0.118 2.987) 25.736 26.744 ( 23.767 -0.096 -3.340) 24.000 28.235 ( -14.331 -20.882 -5.188) 25.853 28.622 ( 10.980 -34.455 6.088) 36.671 31.694 ( -19.916 31.792 -9.811) 38.776 32.135 ( 5.906 27.032 8.721) 29.012 ======================= Grid point 61 (35/120) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.359 ( -5.921 5.921 2.133) 8.642 3.480 ( -5.741 5.741 1.712) 8.297 3.581 ( 1.028 -1.028 0.100) 1.457 3.967 ( 4.318 -4.318 -8.389) 10.376 4.365 ( -2.514 2.514 21.592) 21.883 4.566 ( 3.641 -3.641 3.554) 6.256 6.164 ( -0.863 0.863 -4.705) 4.861 6.414 ( -3.349 3.349 -20.532) 21.071 6.444 ( 7.807 -7.807 3.106) 11.469 7.149 ( 4.243 -4.243 18.253) 19.214 7.718 ( -31.739 31.739 1.771) 44.921 10.657 ( 36.460 -36.460 -2.905) 51.644 11.918 ( -39.975 39.975 0.493) 56.535 13.652 ( -42.624 42.624 -1.082) 60.290 14.927 ( 34.273 -34.273 1.478) 48.492 15.831 ( -0.481 0.481 -5.974) 6.013 15.864 ( -3.643 3.643 4.361) 6.749 16.715 ( 23.160 -23.160 0.133) 32.754 18.253 ( -3.792 3.792 -8.289) 9.872 18.708 ( 4.514 -4.514 9.011) 11.043 20.981 ( -7.591 7.591 -1.643) 10.860 21.070 ( -1.837 1.837 -0.727) 2.698 21.158 ( -0.482 0.482 0.656) 0.946 21.714 ( 15.135 -15.135 0.472) 21.409 25.881 ( -6.753 6.753 6.437) 11.517 27.008 ( 13.167 -13.167 -14.744) 23.751 28.033 ( -4.110 4.110 8.802) 10.547 28.249 ( 18.799 -18.799 -1.276) 26.616 31.813 ( -26.650 26.650 -10.924) 39.240 32.471 ( -10.455 10.455 6.463) 16.137 ======================= Grid point 64 (36/120) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -0.000 34.803 0.000) 34.803 1.281 ( -0.000 61.257 0.000) 61.257 1.684 ( -0.000 79.309 0.000) 79.309 3.558 ( 0.000 -5.917 -0.000) 5.917 3.631 ( -0.000 0.958 0.000) 0.958 4.167 ( -0.000 1.729 0.000) 1.729 5.344 ( 0.000 -4.045 -0.000) 4.045 6.282 ( -0.000 5.278 0.000) 5.278 6.292 ( -0.000 6.167 0.000) 6.167 6.436 ( -0.000 6.362 0.000) 6.362 6.516 ( -0.000 17.542 0.000) 17.542 7.737 ( -0.000 14.360 0.000) 14.360 8.809 ( -0.000 34.680 0.000) 34.680 16.047 ( 0.000 -3.357 -0.000) 3.357 16.069 ( 0.000 -1.364 -0.000) 1.364 17.095 ( 0.000 -17.438 -0.000) 17.438 17.487 ( 0.000 -61.307 -0.000) 61.307 17.812 ( 0.000 -27.004 -0.000) 27.004 18.188 ( -0.000 5.804 0.000) 5.804 18.371 ( 0.000 -1.719 -0.000) 1.719 19.916 ( -0.000 48.718 0.000) 48.718 20.968 ( -0.000 0.943 0.000) 0.943 21.124 ( 0.000 -0.245 -0.000) 0.245 23.655 ( 0.000 -50.483 -0.000) 50.483 25.071 ( -0.000 7.943 0.000) 7.943 25.896 ( -0.000 52.731 0.000) 52.731 27.619 ( -0.000 2.256 0.000) 2.256 30.624 ( -0.000 1.189 0.000) 1.189 31.584 ( 0.000 -7.667 -0.000) 7.667 32.406 ( 0.000 -5.173 -0.000) 5.173 ======================= Grid point 65 (37/120) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 14.712 28.519 0.000) 32.090 2.070 ( -9.370 50.720 0.000) 51.579 3.375 ( -4.186 -6.809 -0.000) 7.993 3.571 ( 34.502 39.186 0.000) 52.210 3.657 ( 0.094 1.607 0.000) 1.610 4.243 ( 1.614 4.570 0.000) 4.846 5.233 ( -1.882 -3.661 -0.000) 4.117 6.344 ( -1.557 4.677 0.000) 4.930 6.546 ( 4.914 3.873 -0.000) 6.257 6.670 ( 6.320 13.584 0.000) 14.982 6.737 ( -14.519 29.995 0.000) 33.325 8.963 ( 58.701 32.578 -0.000) 67.135 9.892 ( 15.302 60.489 0.000) 62.394 15.437 ( -58.914 -60.885 -0.000) 84.722 15.883 ( -4.951 -4.882 0.000) 6.953 16.096 ( 3.909 -1.306 -0.000) 4.121 16.459 ( -14.636 -30.014 -0.000) 33.393 17.435 ( 18.910 -41.178 -0.000) 45.312 18.292 ( -1.842 -1.894 -0.000) 2.642 18.394 ( 3.877 7.315 0.000) 8.279 20.699 ( -2.874 29.398 0.000) 29.539 20.990 ( -0.650 2.792 0.000) 2.867 21.124 ( 1.046 -0.624 -0.000) 1.218 22.813 ( -5.585 -37.008 -0.000) 37.427 25.215 ( -5.307 19.537 0.000) 20.245 26.940 ( 28.123 14.372 -0.000) 31.583 27.806 ( -5.813 23.237 0.000) 23.953 30.184 ( -33.822 -14.368 0.000) 36.748 31.568 ( 13.802 -3.099 -0.000) 14.145 32.419 ( 11.343 -6.397 -0.000) 13.023 ======================= Grid point 66 (38/120) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 14.768 21.303 0.000) 25.922 2.829 ( 2.519 29.044 0.000) 29.153 3.179 ( -5.025 -2.687 0.000) 5.698 3.695 ( 0.536 1.459 0.000) 1.554 4.403 ( 2.307 7.103 0.000) 7.468 4.581 ( 17.942 15.388 -0.000) 23.637 5.171 ( -0.129 0.340 0.000) 0.363 6.386 ( -1.283 2.093 0.000) 2.455 6.567 ( -3.383 -3.198 0.000) 4.655 7.113 ( 8.790 12.709 0.000) 15.453 7.322 ( 0.124 44.286 0.000) 44.287 10.494 ( 47.323 -9.736 -0.000) 48.315 11.675 ( 10.818 68.497 0.000) 69.346 13.474 ( -21.395 -16.927 0.000) 27.282 15.422 ( -24.250 -31.754 -0.000) 39.954 15.724 ( -2.627 -2.724 -0.000) 3.784 16.163 ( 4.959 -1.085 -0.000) 5.076 16.847 ( 8.095 -45.287 -0.000) 46.005 18.188 ( -2.191 -3.578 -0.000) 4.196 18.631 ( 3.605 7.580 0.000) 8.393 21.001 ( 1.043 6.144 0.000) 6.232 21.068 ( 1.050 2.599 0.000) 2.803 21.158 ( -4.168 8.026 0.000) 9.044 21.998 ( -14.338 -22.706 -0.000) 26.854 25.536 ( -4.791 20.375 0.000) 20.931 27.395 ( 22.510 -16.606 -0.000) 27.973 28.279 ( -5.698 28.471 0.000) 29.036 28.890 ( -47.154 -27.670 0.000) 54.673 31.890 ( 18.213 -0.139 -0.000) 18.213 32.607 ( 14.935 -0.856 -0.000) 14.960 ======================= Grid point 67 (39/120) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 5.279 10.398 0.000) 11.661 3.106 ( -0.952 3.078 0.000) 3.222 3.271 ( 0.493 13.069 0.000) 13.078 3.730 ( 0.822 0.537 -0.000) 0.982 4.568 ( -0.523 6.892 0.000) 6.912 5.048 ( 9.909 5.504 -0.000) 11.335 5.275 ( 4.006 6.504 0.000) 7.639 6.297 ( -10.273 -8.037 0.000) 13.043 6.385 ( -0.171 -0.922 -0.000) 0.938 7.455 ( 4.427 7.615 0.000) 8.808 8.377 ( 4.938 49.701 0.000) 49.946 9.777 ( -10.635 -58.070 -0.000) 59.036 12.881 ( 10.081 52.322 0.000) 53.284 13.848 ( 15.386 -39.806 -0.000) 42.676 15.000 ( 2.479 49.531 0.000) 49.593 15.673 ( -0.016 -0.411 -0.000) 0.412 15.987 ( -0.869 -46.485 -0.000) 46.494 16.236 ( 4.958 -1.882 -0.000) 5.303 18.085 ( -1.247 -2.855 -0.000) 3.116 18.809 ( 1.359 5.012 0.000) 5.193 21.075 ( 2.527 -2.138 -0.000) 3.310 21.139 ( 3.558 1.601 -0.000) 3.902 21.249 ( -5.118 9.681 0.000) 10.951 21.425 ( -7.783 -11.631 -0.000) 13.995 25.780 ( -10.471 18.926 0.000) 21.630 26.996 ( -18.040 -37.059 -0.000) 41.217 27.763 ( -17.873 1.610 0.000) 17.945 28.597 ( 2.603 4.454 0.000) 5.159 32.195 ( 15.642 -4.376 -0.000) 16.242 32.919 ( 13.108 1.558 -0.000) 13.200 ======================= Grid point 68 (40/120) ======================= q-point: ( 0.06 -0.06 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( -4.238 4.238 0.000) 5.993 3.193 ( -0.479 0.479 0.000) 0.677 3.401 ( -4.600 4.600 0.000) 6.506 3.744 ( 0.492 -0.492 -0.000) 0.695 4.634 ( -4.337 4.337 0.000) 6.133 5.205 ( 2.338 -2.338 -0.000) 3.307 5.467 ( -1.979 1.979 0.000) 2.799 6.016 ( -0.240 0.240 0.000) 0.340 6.374 ( 0.174 -0.174 -0.000) 0.246 7.575 ( -1.553 1.553 0.000) 2.196 8.987 ( 20.603 -20.603 -0.000) 29.137 9.040 ( -24.371 24.371 0.000) 34.465 13.313 ( 23.529 -23.529 -0.000) 33.276 13.773 ( -18.231 18.231 0.000) 25.783 15.303 ( 26.155 -26.155 -0.000) 36.988 15.674 ( 0.262 -0.262 -0.000) 0.370 15.763 ( -20.087 20.087 0.000) 28.407 16.269 ( 3.596 -3.596 -0.000) 5.086 18.042 ( 0.830 -0.830 -0.000) 1.174 18.874 ( -1.762 1.762 0.000) 2.492 21.084 ( 0.597 -0.597 -0.000) 0.844 21.208 ( 0.280 -0.280 -0.000) 0.397 21.212 ( 4.628 -4.628 -0.000) 6.545 21.325 ( -4.877 4.877 0.000) 6.897 25.865 ( -16.200 16.200 0.000) 22.910 26.261 ( 1.916 -1.916 -0.000) 2.709 27.674 ( -4.733 4.733 0.000) 6.693 28.653 ( 3.929 -3.929 -0.000) 5.556 32.309 ( 10.354 -10.354 -0.000) 14.642 33.082 ( 4.935 -4.935 -0.000) 6.979 ======================= Grid point 74 (41/120) ======================= q-point: (-0.51 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.197 ( -0.000 6.666 6.895) 9.590 3.222 ( 0.000 -3.478 -7.245) 8.036 3.699 ( 0.000 -5.237 -1.089) 5.349 3.884 ( 0.000 9.236 -4.866) 10.439 4.427 ( 0.000 -2.182 0.284) 2.200 4.547 ( 0.000 1.789 -8.485) 8.672 6.148 ( -0.000 -6.568 18.203) 19.351 6.493 ( -0.000 2.677 4.022) 4.831 6.884 ( -0.000 5.968 -2.512) 6.475 6.896 ( 0.000 4.686 -14.711) 15.440 8.818 ( 0.000 -42.125 -0.292) 42.126 9.278 ( -0.000 0.262 0.688) 0.737 12.319 ( 0.000 -84.949 1.739) 84.967 14.051 ( -0.000 84.860 -0.594) 84.862 14.852 ( 0.000 -1.963 0.046) 1.964 15.279 ( -0.000 36.085 -1.596) 36.120 15.747 ( -0.000 -0.135 2.146) 2.150 15.767 ( 0.000 -0.959 -0.710) 1.193 18.307 ( -0.000 -8.875 8.732) 12.451 18.670 ( 0.000 9.786 -9.048) 13.328 20.986 ( 0.000 -1.971 0.873) 2.155 21.029 ( -0.000 1.402 -0.191) 1.415 21.618 ( 0.000 -20.570 4.797) 21.121 22.075 ( -0.000 16.889 -4.445) 17.464 26.121 ( 0.000 -19.174 0.825) 19.192 26.536 ( -0.000 18.166 -2.790) 18.379 29.433 ( 0.000 -35.968 -4.062) 36.196 29.665 ( -0.000 -1.629 14.226) 14.319 30.808 ( -0.000 10.057 4.108) 10.864 30.946 ( 0.000 0.711 -11.874) 11.895 ======================= Grid point 75 (42/120) ======================= q-point: (-0.51 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( 1.218 -6.920 -9.091) 11.490 3.293 ( 4.391 -2.725 -2.812) 5.884 3.628 ( -1.185 1.055 -1.499) 2.182 4.030 ( -0.703 6.921 -6.701) 9.659 4.353 ( -0.460 -5.255 -8.226) 9.772 4.545 ( 2.530 -3.162 -13.343) 13.944 6.088 ( 1.788 -1.123 12.837) 13.009 6.436 ( -2.761 -6.894 7.716) 10.710 6.844 ( -9.455 8.535 -3.545) 13.222 7.176 ( 2.586 10.177 -15.396) 18.636 7.493 ( -18.171 -55.202 1.872) 58.146 9.410 ( 50.006 -30.993 1.411) 58.848 11.010 ( 23.621 -73.749 2.448) 77.478 14.299 ( -56.187 44.220 0.880) 71.506 15.753 ( 1.340 -0.901 0.333) 1.648 15.773 ( 1.639 0.532 4.239) 4.576 15.965 ( -12.730 41.172 -2.804) 43.186 16.396 ( 34.854 60.203 -0.917) 69.571 18.152 ( 1.508 -7.769 7.652) 11.008 18.848 ( -2.081 9.481 -8.675) 13.019 20.897 ( -1.989 -10.886 3.039) 11.476 21.066 ( 0.745 -0.955 -0.053) 1.212 21.134 ( -2.171 -14.770 2.051) 15.069 22.319 ( -10.816 20.831 -2.292) 23.583 25.778 ( 3.042 -20.479 -2.261) 20.827 26.920 ( 8.451 7.350 -0.810) 11.229 28.254 ( -22.690 -29.457 4.039) 37.401 29.411 ( -12.286 -10.812 6.736) 17.698 30.711 ( 9.315 -11.246 5.908) 15.753 31.644 ( 29.541 3.660 -4.894) 30.166 ======================= Grid point 76 (43/120) ======================= q-point: (-0.51 -0.06 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 10.067 -10.067 -12.651) 19.046 3.305 ( 4.350 -4.350 -9.905) 11.660 3.651 ( -2.388 2.388 2.448) 4.172 4.121 ( -3.036 3.036 0.746) 4.357 4.255 ( 2.779 -2.779 -21.160) 21.522 4.541 ( 3.673 -3.673 -14.494) 15.397 6.154 ( -0.145 0.145 3.966) 3.971 6.198 ( 8.835 -8.835 11.054) 16.682 6.682 ( 16.613 -16.613 5.233) 24.071 6.854 ( -9.288 9.288 -0.896) 13.166 7.333 ( -7.174 7.174 -14.988) 18.099 9.831 ( 65.684 -65.684 4.540) 93.002 10.313 ( 39.313 -39.313 -0.107) 55.597 14.169 ( -57.085 57.085 1.630) 80.747 15.756 ( 1.448 -1.448 0.081) 2.049 15.800 ( 0.856 -0.856 5.783) 5.908 16.260 ( -31.250 31.250 -3.962) 44.371 17.511 ( -16.289 16.289 -0.931) 23.056 18.078 ( 4.667 -4.667 7.059) 9.664 18.927 ( -6.669 6.669 -8.234) 12.520 20.583 ( 13.313 -13.313 3.476) 19.145 21.003 ( 1.302 -1.302 0.168) 1.849 21.118 ( 1.436 -1.436 0.324) 2.057 22.455 ( -21.425 21.425 0.191) 30.300 25.524 ( 10.761 -10.761 -5.509) 16.185 26.983 ( 10.025 -10.025 9.735) 17.198 27.862 ( 4.228 -4.228 -4.470) 7.465 29.080 ( -6.743 6.743 5.333) 10.926 30.706 ( 18.985 -18.985 9.393) 28.445 31.987 ( 12.788 -12.788 -3.983) 18.518 ======================= Grid point 80 (44/120) ======================= q-point: ( 0.49 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( -10.035 9.758 11.884) 18.362 3.227 ( -15.016 2.715 11.730) 19.247 3.605 ( 5.146 1.796 0.571) 5.481 3.886 ( 2.263 1.728 13.654) 13.948 4.214 ( -6.202 -4.055 -2.223) 7.736 4.486 ( -6.558 7.082 1.917) 9.841 6.242 ( -2.401 -1.247 -2.410) 3.623 6.492 ( 14.987 -10.185 13.565) 22.635 6.663 ( -10.565 5.170 -12.623) 17.254 6.870 ( 3.906 -1.935 13.550) 14.234 7.353 ( -45.677 3.101 -0.012) 45.782 10.442 ( 7.028 47.168 -1.318) 47.707 11.573 ( -70.808 17.843 -2.196) 73.054 13.398 ( 16.223 -25.139 -1.752) 29.970 15.511 ( 35.010 -26.124 2.582) 43.759 15.760 ( -0.484 0.734 1.588) 1.815 15.924 ( 0.669 2.525 -6.328) 6.845 16.851 ( 46.032 9.154 0.275) 46.934 18.345 ( -7.118 2.605 -7.657) 10.775 18.606 ( 6.886 -3.506 9.934) 12.586 20.930 ( -10.952 0.856 -2.443) 11.254 21.066 ( -4.959 0.070 -0.197) 4.964 21.138 ( -2.579 0.016 -0.255) 2.592 22.022 ( 20.694 -15.622 0.731) 25.939 25.721 ( -20.213 -1.040 5.405) 20.950 27.238 ( 12.046 16.050 -7.911) 21.571 28.003 ( -18.269 -11.868 -3.308) 22.035 28.833 ( 17.850 -37.847 -0.012) 41.845 31.508 ( -24.864 31.255 -18.794) 44.139 32.053 ( -2.055 20.748 4.621) 21.355 ======================= Grid point 83 (45/120) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 0.000 -33.444) 33.444 0.642 ( 0.000 0.000 -33.444) 33.444 1.124 ( 0.000 0.000 -58.215) 58.215 3.677 ( 0.000 0.000 -5.658) 5.658 3.677 ( 0.000 0.000 -5.658) 5.658 4.122 ( -0.000 -0.000 2.940) 2.940 6.151 ( -0.000 -0.000 6.205) 6.205 6.151 ( -0.000 -0.000 6.205) 6.205 6.384 ( 0.000 0.000 -2.587) 2.587 6.384 ( 0.000 0.000 -2.587) 2.587 6.423 ( 0.000 0.000 -5.434) 5.434 8.441 ( -0.000 -0.000 0.652) 0.652 8.968 ( -0.000 -0.000 4.336) 4.336 16.055 ( -0.000 -0.000 2.822) 2.822 16.055 ( -0.000 -0.000 2.822) 2.822 17.309 ( 0.000 0.000 -3.901) 3.901 18.078 ( 0.000 0.000 -0.038) 0.038 18.078 ( 0.000 0.000 -0.038) 0.038 18.103 ( -0.000 -0.000 2.604) 2.604 19.086 ( -0.000 -0.000 1.056) 1.056 19.642 ( -0.000 -0.000 1.595) 1.595 20.960 ( 0.000 0.000 -0.042) 0.042 21.118 ( -0.000 -0.000 0.775) 0.775 24.756 ( 0.000 0.000 -1.271) 1.271 24.756 ( 0.000 0.000 -1.271) 1.271 24.761 ( -0.000 -0.000 1.096) 1.096 27.617 ( 0.000 0.000 -0.390) 0.390 27.617 ( 0.000 0.000 -0.390) 0.390 30.623 ( 0.000 0.000 -1.414) 1.414 31.659 ( -0.000 -0.000 0.118) 0.118 ======================= Grid point 85 (46/120) ======================= q-point: (-0.07 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 18.006 18.006 -18.796) 31.649 2.323 ( 23.396 23.396 -7.155) 33.852 3.357 ( -4.510 -4.510 -8.593) 10.702 3.677 ( 0.349 0.349 -0.793) 0.934 4.160 ( 24.147 24.147 0.620) 34.155 4.273 ( 3.631 3.631 2.328) 5.638 5.543 ( -7.591 -7.591 -31.712) 33.480 6.346 ( 0.730 0.730 -0.337) 1.086 6.636 ( 0.212 0.212 -3.971) 3.982 6.686 ( 15.199 15.199 4.181) 21.897 6.859 ( 11.523 11.523 0.677) 16.310 10.200 ( 54.907 54.907 4.817) 77.799 10.310 ( 38.543 38.543 -0.008) 54.509 14.252 ( -55.666 -55.666 0.790) 78.727 15.786 ( -3.701 -3.701 0.505) 5.259 16.055 ( -27.619 -27.619 -1.889) 39.105 16.123 ( 1.543 1.543 3.221) 3.890 17.478 ( -15.855 -15.855 -0.215) 22.423 18.320 ( -3.072 -3.072 -6.391) 7.728 18.467 ( 5.192 5.192 2.171) 7.656 20.760 ( 10.919 10.919 1.655) 15.530 21.004 ( 1.800 1.800 -0.064) 2.547 21.135 ( 0.110 0.110 0.145) 0.212 22.483 ( -23.881 -23.881 0.428) 33.775 25.261 ( 8.805 8.805 -2.287) 12.661 27.550 ( 25.009 25.009 5.377) 35.774 27.681 ( 0.617 0.617 -1.315) 1.578 29.464 ( -32.349 -32.349 3.968) 45.921 31.806 ( 8.923 8.923 -0.325) 12.623 32.213 ( 14.768 14.768 33.173) 39.200 ======================= Grid point 86 (47/120) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( 13.980 13.980 -11.734) 22.990 3.039 ( 12.377 12.377 -3.648) 17.879 3.209 ( -2.331 -2.331 -11.339) 11.808 3.700 ( 0.749 0.749 1.234) 1.626 4.420 ( 3.347 3.347 4.310) 6.402 4.831 ( 10.933 10.933 4.678) 16.154 5.395 ( 0.266 0.266 -20.103) 20.107 6.354 ( -0.696 -0.696 1.274) 1.610 6.505 ( -6.315 -6.315 -3.078) 9.446 7.233 ( 8.797 8.797 5.919) 13.777 7.608 ( 27.570 27.570 -1.272) 39.011 10.799 ( -35.433 -35.433 1.270) 50.126 11.894 ( 39.589 39.589 -0.213) 55.988 13.762 ( 39.674 39.674 1.638) 56.131 14.854 ( -31.187 -31.187 -0.657) 44.110 15.697 ( -0.816 -0.816 -1.074) 1.577 16.194 ( 1.615 1.615 4.061) 4.659 16.700 ( -22.736 -22.736 -0.371) 32.156 18.191 ( -2.911 -2.911 -5.218) 6.647 18.677 ( 4.509 4.509 3.731) 7.388 21.060 ( 5.289 5.289 0.691) 7.511 21.100 ( 2.619 2.619 0.222) 3.710 21.125 ( -0.437 -0.437 -0.295) 0.684 21.693 ( -15.190 -15.190 -0.173) 21.483 25.558 ( 5.734 5.734 -2.936) 8.624 27.685 ( -0.336 -0.336 -2.486) 2.531 27.798 ( -32.879 -32.879 6.603) 46.964 28.414 ( 3.115 3.115 3.512) 5.634 32.174 ( 8.367 8.367 -1.887) 11.983 32.705 ( 10.870 10.870 12.171) 19.607 ======================= Grid point 87 (48/120) ======================= q-point: (-0.07 -0.07 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 1.501 1.501 -14.660) 14.812 3.234 ( 3.319 3.319 -8.527) 9.733 3.341 ( 3.451 3.451 -2.253) 5.375 3.726 ( 0.407 0.407 1.893) 1.979 4.515 ( 1.267 1.267 6.176) 6.431 5.099 ( 3.316 3.316 8.989) 10.138 5.539 ( 5.288 5.288 -15.947) 17.613 6.135 ( -7.933 -7.933 -2.952) 11.601 6.374 ( -0.452 -0.452 0.831) 1.049 7.468 ( 2.990 2.990 6.442) 7.705 8.627 ( 17.837 17.837 -2.037) 25.308 9.409 ( -22.231 -22.231 1.875) 31.496 13.256 ( 23.846 23.846 -0.624) 33.729 13.810 ( -16.368 -16.368 0.513) 23.153 15.286 ( 23.896 23.896 0.596) 33.799 15.699 ( 0.622 0.622 -2.479) 2.630 15.773 ( -18.836 -18.836 0.833) 26.652 16.262 ( 0.630 0.630 3.490) 3.601 18.104 ( -1.278 -1.278 -4.388) 4.746 18.801 ( 1.625 1.625 3.938) 4.560 21.100 ( -0.405 -0.405 -0.575) 0.812 21.191 ( 1.337 1.337 0.558) 1.972 21.232 ( 2.963 2.963 0.045) 4.191 21.313 ( -4.060 -4.060 0.059) 5.742 25.706 ( 1.812 1.812 -3.281) 4.163 26.485 ( -22.226 -22.226 2.775) 31.555 27.668 ( -0.326 -0.326 -3.464) 3.495 28.597 ( 2.243 2.243 7.368) 8.022 32.408 ( 3.086 3.086 -2.729) 5.147 33.037 ( 4.847 4.847 5.332) 8.684 ======================= Grid point 92 (49/120) ======================= q-point: ( 0.37 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( -0.000 14.623 12.957) 19.538 3.327 ( 0.000 -1.081 0.250) 1.109 3.676 ( -0.000 16.472 -0.154) 16.473 3.750 ( -0.000 -0.524 1.557) 1.643 4.331 ( -0.000 9.234 3.023) 9.716 4.515 ( -0.000 11.104 -3.681) 11.698 5.876 ( -0.000 -9.784 27.207) 28.913 6.440 ( -0.000 -2.578 2.199) 3.389 6.779 ( -0.000 8.495 -2.396) 8.826 6.987 ( 0.000 8.054 -7.136) 10.760 8.809 ( -0.000 40.459 0.172) 40.459 9.313 ( 0.000 -1.639 -0.929) 1.884 12.419 ( -0.000 81.144 -3.008) 81.199 14.041 ( 0.000 -87.399 -0.007) 87.399 14.857 ( -0.000 2.888 -0.204) 2.896 15.229 ( 0.000 -32.255 0.906) 32.268 15.756 ( 0.000 -2.686 -0.108) 2.688 15.840 ( 0.000 -2.966 -2.252) 3.724 18.310 ( -0.000 -8.061 8.408) 11.648 18.627 ( 0.000 10.249 -6.836) 12.320 21.007 ( -0.000 1.361 -0.307) 1.396 21.015 ( 0.000 -2.432 0.501) 2.483 21.812 ( -0.000 19.320 -4.490) 19.835 21.916 ( 0.000 -18.182 3.251) 18.470 26.157 ( -0.000 22.922 -0.903) 22.940 26.442 ( 0.000 -15.701 1.837) 15.808 29.285 ( -0.000 24.538 3.003) 24.721 30.199 ( 0.000 -28.642 -9.111) 30.057 30.631 ( -0.000 -0.985 4.652) 4.755 31.232 ( 0.000 0.369 -19.327) 19.331 ======================= Grid point 93 (50/120) ======================= q-point: ( 0.37 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( 4.110 10.234 7.352) 13.255 3.339 ( 1.528 0.777 -2.075) 2.691 3.698 ( -1.928 -1.493 -0.889) 2.596 3.893 ( -6.148 12.293 -0.418) 13.751 4.521 ( 6.993 1.213 -4.299) 8.298 4.713 ( -1.401 9.395 -9.365) 13.339 5.781 ( 1.283 -0.214 19.593) 19.636 6.361 ( -0.996 -4.274 6.832) 8.120 6.779 ( -11.781 4.732 -2.270) 12.897 7.241 ( 5.924 8.841 -10.160) 14.714 8.655 ( -10.602 -56.792 -0.218) 57.773 9.482 ( 14.685 23.677 0.284) 27.862 12.491 ( 17.495 -73.627 0.941) 75.683 13.632 ( -26.628 30.582 -0.521) 40.554 15.245 ( -1.338 28.848 -0.187) 28.879 15.314 ( 26.051 38.539 -1.631) 46.546 15.709 ( 0.120 -0.862 2.221) 2.385 15.831 ( 4.328 -3.385 -1.888) 5.810 18.158 ( 0.448 -7.271 7.151) 10.207 18.818 ( -0.607 9.006 -6.808) 11.306 20.963 ( 0.024 -3.124 1.281) 3.377 21.052 ( 1.881 1.392 -0.324) 2.363 21.466 ( -6.705 -19.361 2.550) 20.647 22.012 ( -12.990 16.436 -2.709) 21.124 26.182 ( 6.480 -17.281 0.973) 18.481 26.678 ( 7.138 17.987 -2.643) 19.532 28.743 ( -37.443 -26.988 4.497) 46.374 29.449 ( -30.162 5.404 -4.346) 30.949 30.907 ( 27.245 -18.111 4.736) 33.057 31.704 ( 33.319 3.358 -10.016) 34.953 ======================= Grid point 94 (51/120) ======================= q-point: (-0.63 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( 3.182 0.054 0.871) 3.299 3.410 ( 1.572 2.290 -0.209) 2.785 3.629 ( -0.990 -1.521 -2.276) 2.911 3.969 ( -6.949 8.759 2.340) 11.423 4.634 ( 5.107 -2.023 -11.908) 13.114 4.816 ( -3.182 5.697 -14.722) 16.104 5.911 ( 5.516 5.636 13.218) 15.392 6.180 ( -5.994 -7.536 8.619) 12.923 6.649 ( -11.219 7.888 0.391) 13.720 7.334 ( 7.127 -52.101 0.694) 52.591 7.465 ( 1.029 5.342 -10.360) 11.701 10.404 ( 45.796 5.882 0.583) 46.176 11.516 ( 21.377 -70.512 0.753) 73.685 13.344 ( -26.065 13.905 0.984) 29.559 15.604 ( -27.825 38.043 -1.928) 47.172 15.716 ( 1.099 -0.322 3.934) 4.097 15.840 ( 4.982 -4.532 -2.160) 7.073 16.870 ( 8.726 46.676 -0.658) 47.489 18.054 ( 2.171 -5.494 6.257) 8.605 18.938 ( -3.338 6.535 -6.396) 9.734 20.831 ( 2.613 -13.677 2.261) 14.107 21.055 ( -0.862 -5.607 0.302) 5.680 21.135 ( 2.321 -0.841 -0.046) 2.469 22.051 ( -17.235 18.772 -0.669) 25.493 25.911 ( 3.694 -17.953 -3.771) 18.713 26.912 ( -5.176 0.873 6.634) 8.460 28.026 ( 4.192 -2.945 -2.615) 5.752 28.874 ( -34.692 7.549 -1.745) 35.547 31.037 ( 31.096 -27.540 6.696) 42.075 32.262 ( 21.710 -6.106 -5.286) 23.164 ======================= Grid point 99 (52/120) ======================= q-point: ( 0.37 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( -19.996 19.996 12.244) 30.816 2.542 ( -11.741 11.741 26.186) 31.007 3.572 ( 0.254 -0.254 13.303) 13.308 3.692 ( 1.324 -1.324 0.561) 1.955 4.186 ( -18.142 18.142 3.779) 25.933 4.214 ( -2.701 2.701 -3.481) 5.168 6.131 ( 5.682 -5.682 18.278) 19.966 6.432 ( 8.877 -8.877 15.881) 20.244 6.573 ( -15.125 15.125 -7.494) 22.664 6.735 ( 0.322 -0.322 6.098) 6.115 6.832 ( -11.466 11.466 -2.247) 16.370 10.080 ( -58.133 58.133 -7.253) 82.532 10.310 ( -38.734 38.734 0.034) 54.778 14.231 ( 56.154 -56.154 -1.372) 79.426 15.774 ( 2.539 -2.539 -0.717) 3.661 16.036 ( -1.143 1.143 -5.503) 5.736 16.108 ( 28.446 -28.446 3.361) 40.369 17.484 ( 15.884 -15.884 0.442) 22.467 18.343 ( -5.088 5.088 -5.055) 8.794 18.538 ( 5.495 -5.495 10.111) 12.753 20.715 ( -11.630 11.630 -2.932) 16.706 21.005 ( -1.683 1.683 0.052) 2.381 21.131 ( -0.444 0.444 -0.263) 0.681 22.473 ( 23.006 -23.006 -0.602) 32.542 25.324 ( -9.309 9.309 4.209) 13.821 27.401 ( -21.260 21.260 -9.868) 31.644 27.719 ( -1.351 1.351 2.631) 3.251 29.354 ( 27.203 -27.203 -7.230) 39.144 31.488 ( -25.891 25.891 -33.101) 49.359 31.864 ( -11.160 11.160 1.328) 15.838 ======================= Grid point 101 (53/120) ======================= q-point: (-0.20 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.000 -39.653 -21.491) 45.103 1.790 ( 0.000 -30.013 -26.322) 39.921 2.478 ( 0.000 -29.741 -42.938) 52.232 3.760 ( 0.000 5.965 -8.306) 10.226 3.848 ( 0.000 -1.871 -9.688) 9.867 4.078 ( -0.000 -3.255 3.421) 4.722 6.136 ( -0.000 -10.652 6.854) 12.667 6.179 ( 0.000 -11.768 4.953) 12.768 6.470 ( 0.000 -6.887 -0.835) 6.938 6.523 ( 0.000 -11.585 -7.516) 13.809 6.661 ( 0.000 -9.420 -6.710) 11.565 8.309 ( -0.000 33.766 -6.304) 34.350 8.776 ( 0.000 -30.044 2.240) 30.127 15.953 ( -0.000 2.456 4.494) 5.121 15.969 ( -0.000 0.995 4.806) 4.908 17.225 ( -0.000 18.843 -6.253) 19.854 17.352 ( -0.000 53.028 1.553) 53.051 17.810 ( -0.000 27.102 0.006) 27.102 18.089 ( -0.000 -5.170 4.707) 6.991 19.125 ( -0.000 25.875 -12.224) 28.617 19.801 ( 0.000 -44.547 4.558) 44.780 20.966 ( 0.000 -0.650 -0.007) 0.650 21.099 ( -0.000 -0.104 1.196) 1.201 23.674 ( -0.000 49.453 -0.885) 49.460 25.013 ( 0.000 -15.128 0.489) 15.136 25.897 ( 0.000 -53.169 -0.135) 53.169 27.635 ( 0.000 -2.158 -0.774) 2.293 28.680 ( -0.000 -80.869 44.032) 92.079 30.679 ( 0.000 -1.399 -2.777) 3.110 31.591 ( -0.000 6.404 0.193) 6.407 ======================= Grid point 104 (54/120) ======================= q-point: (-0.20 -0.09 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 12.614 12.873 -17.300) 24.982 3.010 ( 24.384 1.628 -9.405) 26.186 3.493 ( -5.455 2.457 -11.924) 13.341 3.709 ( 1.499 -3.288 -2.600) 4.452 4.295 ( 5.815 -0.301 4.799) 7.545 4.496 ( 12.120 13.430 2.284) 18.234 5.970 ( -9.086 -6.022 -29.085) 31.061 6.352 ( 0.175 -2.850 1.150) 3.079 6.684 ( -4.320 -2.256 -5.451) 7.312 6.907 ( 13.488 6.655 9.864) 17.987 7.347 ( 43.606 1.512 -0.583) 43.636 10.467 ( -8.305 47.365 1.236) 48.104 11.618 ( 70.102 14.815 2.406) 71.691 13.433 ( -16.788 -23.666 1.762) 29.069 15.466 ( -33.394 -25.182 -2.100) 41.878 15.737 ( -1.234 -1.068 -0.837) 1.834 16.041 ( -0.972 3.594 5.645) 6.762 16.848 ( -45.633 8.827 -0.091) 46.479 18.390 ( -3.637 -2.839 -7.607) 8.897 18.508 ( 5.291 2.769 4.538) 7.501 20.970 ( 8.694 0.675 1.681) 8.881 21.068 ( 3.998 0.592 0.053) 4.042 21.145 ( 4.940 -1.866 0.479) 5.302 22.009 ( -21.709 -14.929 -0.547) 26.353 25.625 ( 20.401 -3.007 -4.355) 21.076 27.349 ( -16.416 22.787 3.542) 28.307 28.109 ( 25.352 -13.580 6.962) 29.590 28.846 ( -22.970 -41.701 1.229) 47.625 31.887 ( 11.544 22.051 12.695) 27.941 32.020 ( 6.609 24.550 8.502) 26.808 ======================= Grid point 105 (55/120) ======================= q-point: (-0.20 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( 7.294 10.672 -11.281) 17.157 3.389 ( 11.237 0.173 -9.116) 14.471 3.469 ( -0.764 2.192 -14.417) 14.603 3.680 ( 0.522 -1.326 0.938) 1.706 4.380 ( 6.288 -3.342 8.535) 11.116 4.800 ( 1.322 5.018 11.611) 12.718 5.849 ( 1.358 2.220 -22.657) 22.806 6.326 ( 1.262 -3.286 1.673) 3.898 6.434 ( -9.124 -6.417 -6.609) 12.965 7.217 ( 7.312 3.442 12.704) 15.057 8.436 ( 50.133 6.088 -2.780) 50.578 9.726 ( -58.340 -12.007 2.507) 59.615 12.885 ( 52.304 11.280 -0.168) 53.507 13.843 ( -39.702 15.562 0.097) 42.643 14.977 ( 49.225 2.027 0.860) 49.274 15.740 ( 0.801 1.280 -3.542) 3.851 15.945 ( -37.149 -1.250 2.374) 37.245 16.138 ( -10.944 4.187 4.018) 12.387 18.257 ( -3.763 -1.712 -8.103) 9.096 18.668 ( 4.983 1.067 6.932) 8.604 21.090 ( -0.951 2.830 -0.609) 3.047 21.123 ( 0.818 3.322 0.659) 3.484 21.239 ( 10.007 -4.653 0.469) 11.046 21.431 ( -11.851 -8.280 -0.305) 14.460 25.901 ( 20.028 -10.328 -5.861) 23.284 26.876 ( -35.917 -18.765 6.347) 41.017 27.856 ( 2.773 -13.665 -5.097) 14.845 28.371 ( 2.908 -0.337 9.729) 10.160 32.291 ( -3.232 16.031 -4.939) 17.083 32.659 ( 7.613 17.589 11.218) 22.208 ======================= Grid point 106 (56/120) ======================= q-point: (-0.20 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.397 ( -2.023 2.023 -6.409) 7.018 3.449 ( -1.309 1.309 -20.713) 20.796 3.552 ( 4.552 -4.552 -9.502) 11.477 3.675 ( -0.039 0.039 2.771) 2.771 4.410 ( 5.637 -5.637 10.169) 12.922 4.844 ( -1.667 1.667 17.860) 18.015 6.013 ( 0.207 -0.207 -24.375) 24.377 6.114 ( -0.135 0.135 -4.325) 4.329 6.342 ( 0.409 -0.409 1.968) 2.051 7.325 ( 1.986 -1.986 13.515) 13.804 8.919 ( -19.985 19.985 3.348) 28.460 9.116 ( 23.990 -23.990 -3.667) 34.125 13.313 ( -24.810 24.810 0.159) 35.087 13.769 ( 19.035 -19.035 0.041) 26.919 15.284 ( -25.627 25.627 0.778) 36.250 15.677 ( 9.835 -9.835 -0.559) 13.920 15.846 ( 9.773 -9.773 -3.992) 14.386 16.135 ( -3.285 3.285 6.247) 7.784 18.195 ( -1.073 1.073 -7.436) 7.589 18.729 ( 1.981 -1.981 7.135) 7.665 21.106 ( -0.714 0.714 -1.041) 1.450 21.186 ( -0.143 0.143 1.034) 1.054 21.217 ( -4.409 4.409 -0.245) 6.239 21.319 ( 4.860 -4.860 0.247) 6.877 25.999 ( 17.381 -17.381 -6.441) 25.410 26.164 ( -1.997 1.997 4.902) 5.657 27.796 ( 3.007 -3.007 -6.525) 7.789 28.395 ( -2.812 2.812 11.695) 12.352 32.419 ( -10.082 10.082 -5.673) 15.345 32.919 ( -4.466 4.466 7.502) 9.807 ======================= Grid point 111 (57/120) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -0.000 24.135 14.961) 28.396 3.159 ( -0.000 28.357 0.137) 28.358 3.365 ( -0.000 -1.963 5.530) 5.868 3.682 ( -0.000 7.056 -0.917) 7.115 3.931 ( -0.000 22.734 5.393) 23.365 4.347 ( -0.000 9.295 -1.658) 9.441 5.507 ( -0.000 -8.956 29.541) 30.869 6.449 ( -0.000 -0.315 1.111) 1.155 6.634 ( -0.000 9.116 -0.267) 9.120 6.858 ( -0.000 12.898 -2.117) 13.070 7.892 ( -0.000 47.723 -0.301) 47.724 8.934 ( -0.000 36.458 -2.116) 36.519 10.979 ( -0.000 70.208 -2.958) 70.270 15.251 ( 0.000 -39.505 -0.345) 39.507 15.683 ( 0.000 -75.456 0.014) 75.456 15.846 ( 0.000 -5.197 -1.057) 5.303 15.934 ( 0.000 -38.139 1.160) 38.156 15.948 ( 0.000 -3.423 -1.875) 3.903 18.307 ( -0.000 -6.481 6.865) 9.441 18.518 ( -0.000 10.771 -3.525) 11.333 20.981 ( -0.000 2.124 -0.220) 2.135 21.062 ( 0.000 -2.668 -0.017) 2.668 21.440 ( -0.000 26.414 -3.160) 26.602 22.260 ( 0.000 -22.420 1.497) 22.470 25.702 ( -0.000 22.328 0.288) 22.330 26.666 ( 0.000 -9.011 1.181) 9.089 28.603 ( -0.000 39.231 0.097) 39.231 30.623 ( -0.000 -3.211 2.131) 3.854 30.891 ( 0.000 -23.984 -6.730) 24.910 31.698 ( 0.000 -0.265 -30.383) 30.384 ======================= Grid point 112 (58/120) ======================= q-point: ( 0.24 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( 6.180 19.344 8.400) 21.976 3.294 ( -1.516 1.128 2.956) 3.508 3.524 ( -10.784 21.394 0.760) 23.970 3.732 ( -0.904 0.924 0.974) 1.618 4.463 ( 12.326 9.829 -1.283) 15.817 4.582 ( 1.116 13.405 -3.110) 13.806 5.399 ( -0.207 -0.630 19.300) 19.312 6.386 ( 0.056 -5.134 2.143) 5.563 6.710 ( -8.460 4.875 -0.379) 9.771 7.181 ( 6.060 11.993 -4.736) 14.248 8.632 ( -12.816 53.991 0.218) 55.492 9.523 ( 14.996 -23.932 -0.395) 28.245 12.663 ( 17.367 67.692 -1.910) 69.911 13.615 ( -27.821 -36.584 -0.045) 45.961 15.133 ( 2.524 -22.834 0.810) 22.987 15.342 ( 23.580 -36.123 -0.665) 43.143 15.722 ( -2.200 -2.781 0.360) 3.565 15.953 ( 6.131 -4.284 -1.952) 7.730 18.173 ( -0.569 -6.114 4.933) 7.877 18.736 ( 0.521 9.756 -3.727) 10.457 21.007 ( 0.444 -3.170 0.471) 3.236 21.027 ( 1.443 1.748 -0.245) 2.280 21.717 ( -13.518 17.016 -1.665) 21.796 21.802 ( -7.453 -17.306 1.065) 18.873 26.127 ( -3.220 20.747 1.138) 21.026 26.642 ( 18.552 -12.192 -0.811) 22.214 28.960 ( -23.114 9.108 0.572) 24.850 29.493 ( -49.392 -9.973 -3.427) 50.506 31.201 ( 33.358 -16.561 1.886) 37.290 31.935 ( 26.793 -2.862 -14.416) 30.560 ======================= Grid point 113 (59/120) ======================= q-point: ( 0.24 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.075 ( 5.453 11.147 5.376) 13.524 3.303 ( -3.622 4.376 3.536) 6.691 3.674 ( -5.557 9.285 -0.307) 10.825 3.724 ( -3.614 3.874 1.133) 5.418 4.745 ( 1.069 7.979 -4.602) 9.273 4.879 ( 5.043 6.803 -7.109) 11.057 5.502 ( 3.443 7.636 13.222) 15.652 6.232 ( -1.882 -9.914 3.658) 10.734 6.550 ( -12.139 3.251 -0.480) 12.576 7.489 ( 3.684 7.877 -5.387) 10.229 8.538 ( -0.661 -64.963 -0.499) 64.969 9.668 ( 1.982 57.617 0.653) 57.655 12.745 ( 4.454 -51.772 0.511) 51.966 13.461 ( 14.429 -2.083 -0.613) 14.592 15.102 ( -10.099 -0.216 -0.303) 10.106 15.671 ( 0.388 0.003 1.377) 1.430 15.834 ( 18.246 52.542 -0.537) 55.622 15.993 ( 7.259 -4.815 -2.084) 8.956 18.057 ( 0.484 -5.071 4.115) 6.549 18.901 ( -1.233 7.189 -3.634) 8.149 20.960 ( 2.305 -4.272 0.839) 4.926 21.106 ( 2.590 1.314 -0.335) 2.924 21.299 ( -6.376 -15.010 0.583) 16.319 21.732 ( -16.124 15.350 -0.696) 22.273 26.265 ( 2.869 -7.547 1.726) 8.256 26.749 ( -9.261 3.442 -1.549) 10.001 28.124 ( -17.085 -9.124 1.122) 19.401 28.848 ( -31.419 4.294 -4.085) 31.973 31.458 ( 31.539 -22.477 2.844) 38.834 32.448 ( 24.949 -2.562 -5.620) 25.702 ======================= Grid point 114 (60/120) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( -0.639 0.639 3.139) 3.266 3.297 ( -5.854 5.854 5.467) 9.922 3.687 ( 0.407 -0.407 -2.299) 2.369 3.746 ( -8.920 8.920 2.881) 12.939 4.841 ( -5.127 5.127 -6.083) 9.464 5.001 ( 0.049 -0.049 -9.488) 9.489 5.721 ( -3.366 3.366 11.661) 12.595 5.995 ( 2.674 -2.674 3.116) 4.900 6.461 ( -5.694 5.694 0.530) 8.070 7.607 ( -2.130 2.130 -5.419) 6.200 7.763 ( 34.956 -34.956 -0.589) 49.439 10.570 ( -38.127 38.127 1.296) 53.935 11.933 ( 40.097 -40.097 -0.222) 56.706 13.635 ( 44.213 -44.213 0.059) 62.527 14.970 ( -35.910 35.910 -0.652) 50.789 15.674 ( 0.660 -0.660 2.046) 2.249 16.010 ( 6.795 -6.795 -2.417) 9.909 16.720 ( -23.980 23.980 -0.097) 33.913 18.008 ( 2.795 -2.795 3.614) 5.356 18.961 ( -4.099 4.099 -3.574) 6.810 20.932 ( 8.979 -8.979 0.751) 12.720 21.046 ( 1.385 -1.385 0.376) 1.994 21.177 ( 1.134 -1.134 -0.293) 1.631 21.729 ( -15.068 15.068 -0.233) 21.311 26.067 ( 6.858 -6.858 -2.690) 10.065 26.612 ( -11.175 11.175 5.311) 16.673 28.224 ( -23.463 23.463 0.227) 33.182 28.333 ( 8.060 -8.060 -5.101) 12.488 31.549 ( 28.066 -28.066 3.203) 39.820 32.686 ( 12.348 -12.348 -3.560) 17.822 ======================= Grid point 121 (61/120) ======================= q-point: (-0.33 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( 0.000 -13.564 -21.223) 25.187 2.778 ( 0.000 -27.158 -12.211) 29.777 3.647 ( 0.000 -15.854 -26.674) 31.030 3.721 ( -0.000 7.417 -2.192) 7.735 4.105 ( 0.000 -4.125 -11.602) 12.313 4.176 ( 0.000 -5.655 -3.537) 6.670 6.199 ( -0.000 -6.954 8.189) 10.743 6.348 ( 0.000 -10.759 1.249) 10.831 6.753 ( 0.000 -14.342 -4.050) 14.903 7.035 ( 0.000 -25.845 0.165) 25.846 7.103 ( 0.000 -7.582 -17.786) 19.335 7.966 ( -0.000 -14.582 8.802) 17.033 9.586 ( 0.000 -54.173 3.037) 54.258 15.820 ( -0.000 2.077 3.795) 4.326 15.844 ( -0.000 2.053 5.089) 5.488 16.218 ( -0.000 55.031 0.905) 55.038 16.781 ( -0.000 37.027 -3.525) 37.194 17.012 ( -0.000 52.869 -2.068) 52.909 18.113 ( -0.000 -7.775 6.586) 10.189 18.940 ( 0.000 15.203 -9.971) 18.181 20.537 ( 0.000 -37.151 5.902) 37.617 20.989 ( 0.000 -2.319 0.147) 2.323 21.076 ( -0.000 0.341 0.943) 1.003 22.886 ( -0.000 32.880 -2.375) 32.966 25.348 ( 0.000 -17.606 -1.441) 17.664 26.699 ( 0.000 -20.394 -2.085) 20.500 27.878 ( 0.000 -26.060 -0.249) 26.061 29.136 ( -0.000 -46.730 34.650) 58.175 30.779 ( 0.000 -1.622 -4.608) 4.885 31.401 ( -0.000 12.279 0.238) 12.281 ======================= Grid point 122 (62/120) ======================= q-point: (-0.33 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 12.778 -12.778 -25.410) 31.180 2.630 ( 17.216 -17.216 -20.798) 32.021 3.480 ( 11.759 -11.759 -37.300) 40.839 3.817 ( -3.621 3.621 0.881) 5.196 4.077 ( 2.498 -2.498 -14.124) 14.560 4.097 ( 2.101 -2.101 -2.958) 4.193 5.981 ( 6.612 -6.612 8.624) 12.720 6.160 ( 3.391 -3.391 2.376) 5.352 6.473 ( 4.049 -4.049 3.566) 6.746 6.776 ( 6.503 -6.503 -7.618) 11.942 7.071 ( 27.296 -27.296 -7.294) 39.286 8.210 ( -5.597 5.597 7.819) 11.126 8.964 ( 26.624 -26.624 0.797) 37.660 15.823 ( -2.149 2.149 4.338) 5.296 15.885 ( 0.627 -0.627 6.026) 6.091 16.563 ( -55.218 55.218 1.256) 78.100 17.171 ( -18.822 18.822 -6.937) 27.508 17.955 ( -7.071 7.071 -0.806) 10.032 18.024 ( 4.008 -4.008 6.012) 8.263 19.136 ( -12.421 12.421 -7.632) 19.153 19.944 ( 23.566 -23.566 4.405) 33.618 20.970 ( 0.410 -0.410 -0.128) 0.594 21.084 ( 0.860 -0.860 1.261) 1.751 23.427 ( -27.161 27.161 1.583) 38.444 25.027 ( 8.478 -8.478 -3.747) 12.561 26.285 ( 30.361 -30.361 0.838) 42.946 27.686 ( 1.952 -1.952 -1.606) 3.194 28.579 ( 37.685 -37.685 24.465) 58.641 30.699 ( -3.422 3.422 -2.126) 5.286 31.609 ( 1.656 -1.656 -0.515) 2.398 ======================= Grid point 125 (63/120) ======================= q-point: (-0.33 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( 7.584 8.217 -9.294) 14.540 3.434 ( -0.926 5.591 2.208) 6.082 3.587 ( 9.164 -0.950 -7.279) 11.742 3.798 ( -5.719 0.191 -4.491) 7.274 4.375 ( 8.984 -4.553 0.588) 10.089 4.544 ( -0.855 3.140 4.142) 5.268 6.244 ( -7.036 -3.336 -14.939) 16.846 6.317 ( 2.589 -3.323 4.896) 6.459 6.737 ( -5.796 -2.231 -12.370) 13.842 6.881 ( 8.287 1.192 14.562) 16.798 8.471 ( 63.335 -4.530 -1.615) 63.518 9.741 ( -56.216 6.291 1.470) 56.586 12.818 ( 51.903 0.585 1.793) 51.938 13.414 ( -4.045 15.314 -0.431) 15.845 15.074 ( 4.975 -8.000 -0.387) 9.429 15.753 ( -22.538 9.137 -1.300) 24.354 15.806 ( -22.296 7.641 -1.159) 23.598 15.922 ( -10.203 7.546 4.538) 13.477 18.458 ( -4.304 -1.215 -7.578) 8.799 18.503 ( 4.975 0.712 6.533) 8.243 21.033 ( 2.749 2.009 1.052) 3.563 21.066 ( -2.376 2.364 -0.817) 3.450 21.376 ( 15.579 -10.295 1.757) 18.756 21.657 ( -16.484 -12.532 -1.460) 20.759 26.196 ( 26.574 -4.201 -5.430) 27.446 26.834 ( -25.631 6.990 5.379) 27.106 28.360 ( 15.737 -24.736 7.625) 30.293 28.522 ( -14.172 -33.737 -4.251) 36.839 31.911 ( 14.174 29.616 10.879) 34.589 31.990 ( -7.292 28.147 -4.358) 29.401 ======================= Grid point 126 (64/120) ======================= q-point: ( 0.67 -0.10 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.437 ( -1.270 5.088 -3.873) 6.519 3.523 ( 0.555 6.045 1.997) 6.390 3.657 ( -8.138 2.630 -3.431) 9.215 3.825 ( 9.512 0.533 -7.889) 12.369 4.438 ( 8.627 -6.978 0.382) 11.102 4.456 ( -5.827 -1.653 17.755) 18.760 6.172 ( -0.297 1.863 -7.509) 7.742 6.328 ( 3.908 -3.359 3.744) 6.370 6.520 ( -6.753 -2.522 -20.371) 21.609 7.042 ( 6.269 -1.689 19.009) 20.087 8.558 ( -51.215 8.909 3.101) 52.077 9.606 ( 58.876 -15.117 -3.352) 60.878 12.890 ( -51.604 13.655 0.071) 53.380 13.850 ( 39.586 14.990 0.452) 42.332 14.958 ( -48.996 1.604 -0.064) 49.023 15.800 ( 8.808 -0.100 -4.279) 9.793 15.933 ( -2.779 4.173 5.805) 7.670 16.029 ( 37.990 0.526 -1.313) 38.016 18.339 ( -4.680 0.655 -8.945) 10.117 18.613 ( 5.010 -2.020 9.002) 10.498 21.073 ( -2.285 4.176 -1.173) 4.902 21.132 ( 0.907 2.411 0.753) 2.684 21.219 ( -9.814 -3.600 -0.457) 10.463 21.448 ( 11.914 -9.370 0.545) 15.167 26.160 ( -21.816 -9.725 6.381) 24.723 26.550 ( 28.526 -18.646 -9.054) 35.262 28.019 ( 1.506 -5.241 -5.779) 7.945 28.171 ( -2.029 -8.346 9.235) 12.612 32.235 ( -15.394 22.052 -8.914) 28.332 32.565 ( 0.998 16.016 8.210) 18.025 ======================= Grid point 130 (65/120) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -0.000 32.478 0.000) 32.478 2.373 ( -0.000 47.741 0.000) 47.741 3.044 ( -0.000 55.840 0.000) 55.840 3.418 ( 0.000 -7.274 -0.000) 7.274 3.658 ( -0.000 1.769 0.000) 1.769 4.228 ( -0.000 4.670 0.000) 4.670 5.254 ( 0.000 -4.405 -0.000) 4.405 6.395 ( -0.000 4.655 0.000) 4.655 6.448 ( -0.000 9.032 0.000) 9.032 6.616 ( -0.000 11.796 0.000) 11.796 7.047 ( -0.000 35.823 0.000) 35.823 8.216 ( -0.000 33.528 0.000) 33.528 9.738 ( -0.000 57.039 0.000) 57.039 15.960 ( 0.000 -5.098 -0.000) 5.098 16.029 ( 0.000 -2.615 -0.000) 2.615 16.271 ( 0.000 -59.023 -0.000) 59.023 16.605 ( 0.000 -31.125 -0.000) 31.125 17.002 ( 0.000 -54.215 -0.000) 54.215 18.321 ( 0.000 -3.381 -0.000) 3.381 18.345 ( -0.000 9.580 0.000) 9.580 20.766 ( -0.000 33.134 0.000) 33.134 21.015 ( -0.000 6.725 0.000) 6.725 21.108 ( 0.000 -1.561 -0.000) 1.561 22.804 ( 0.000 -34.987 -0.000) 34.987 25.309 ( -0.000 16.103 0.000) 16.103 26.638 ( -0.000 16.661 0.000) 16.661 27.872 ( -0.000 27.919 0.000) 27.919 30.639 ( 0.000 -0.178 -0.000) 0.178 31.351 ( 0.000 -16.065 -0.000) 16.065 32.259 ( 0.000 -9.470 -0.000) 9.470 ======================= Grid point 131 (66/120) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 9.569 26.448 0.000) 28.125 2.944 ( -13.080 36.154 0.000) 38.448 3.269 ( -3.481 -3.187 0.000) 4.720 3.693 ( -0.227 1.837 0.000) 1.851 4.173 ( 21.257 21.923 0.000) 30.537 4.376 ( 1.262 9.167 0.000) 9.253 5.181 ( -0.643 -1.194 -0.000) 1.356 6.416 ( -1.539 1.177 0.000) 1.937 6.616 ( -1.725 3.864 0.000) 4.232 6.955 ( 6.609 14.584 0.000) 16.012 7.551 ( -20.928 50.604 0.000) 54.761 9.536 ( 45.280 20.040 -0.000) 49.516 11.245 ( 22.006 73.302 0.000) 76.534 14.348 ( -54.726 -45.861 0.000) 71.401 15.781 ( -11.724 -36.720 -0.000) 38.546 15.791 ( -4.095 -4.204 -0.000) 5.869 16.051 ( 5.918 -3.227 -0.000) 6.741 16.405 ( 34.463 -59.171 -0.000) 68.476 18.224 ( -1.370 -4.407 -0.000) 4.616 18.574 ( 2.091 9.932 0.000) 10.150 20.988 ( 0.535 2.894 0.000) 2.943 21.063 ( -0.049 -2.084 -0.000) 2.084 21.322 ( -11.263 23.194 0.000) 25.784 22.205 ( -5.686 -24.656 -0.000) 25.303 25.648 ( -4.923 23.824 0.000) 24.327 26.905 ( 22.582 -11.111 -0.000) 25.167 28.462 ( -11.294 34.788 0.000) 36.575 29.857 ( -47.952 -18.441 0.000) 51.376 31.448 ( 26.268 -9.525 -0.000) 27.942 32.259 ( 18.149 -9.007 -0.000) 20.261 ======================= Grid point 132 (67/120) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( 9.102 17.642 0.000) 19.852 3.178 ( -4.902 2.579 0.000) 5.539 3.325 ( -6.377 20.752 0.000) 21.710 3.719 ( 0.189 0.746 0.000) 0.769 4.580 ( -0.188 10.566 0.000) 10.568 4.808 ( 13.833 8.142 -0.000) 16.052 5.220 ( 1.700 4.897 0.000) 5.183 6.374 ( 0.448 -5.521 -0.000) 5.539 6.514 ( -10.583 0.104 0.000) 10.584 7.352 ( 5.897 11.032 0.000) 12.510 8.409 ( -7.494 62.362 0.000) 62.811 9.790 ( 8.643 -55.211 -0.000) 55.884 12.884 ( -4.975 50.673 0.000) 50.917 13.417 ( 17.180 -8.884 -0.000) 19.341 15.069 ( -5.283 9.360 0.000) 10.748 15.682 ( -1.071 -1.567 -0.000) 1.898 15.811 ( 17.943 -53.957 -0.000) 56.862 16.113 ( 7.095 -3.894 -0.000) 8.094 18.108 ( -1.041 -4.383 -0.000) 4.505 18.786 ( 0.955 7.862 0.000) 7.920 21.025 ( 1.963 -3.107 -0.000) 3.675 21.073 ( 2.851 2.051 -0.000) 3.512 21.439 ( -13.596 15.267 0.000) 20.443 21.610 ( -10.091 -16.945 -0.000) 19.722 25.993 ( -9.010 23.302 0.000) 24.983 27.013 ( 13.030 -20.179 -0.000) 24.021 28.408 ( -37.520 -19.791 0.000) 42.420 28.720 ( -21.286 14.668 0.000) 25.850 31.776 ( 26.106 -11.655 -0.000) 28.590 32.570 ( 21.966 -2.578 -0.000) 22.117 ======================= Grid point 133 (68/120) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.060 ( -2.743 8.987 0.000) 9.396 3.186 ( -0.605 3.836 0.000) 3.884 3.508 ( -6.559 10.938 0.000) 12.754 3.730 ( 0.783 -0.569 -0.000) 0.967 4.733 ( -5.067 9.391 0.000) 10.671 5.104 ( 7.449 0.400 -0.000) 7.460 5.441 ( 3.524 9.684 0.000) 10.305 6.109 ( -6.960 -9.656 -0.000) 11.903 6.395 ( -3.347 1.485 0.000) 3.661 7.585 ( 0.726 5.343 0.000) 5.392 8.657 ( 11.737 -52.186 -0.000) 53.490 9.488 ( -18.107 59.154 0.000) 61.863 12.891 ( 15.306 -50.216 -0.000) 52.496 13.873 ( 13.599 39.552 0.000) 41.825 14.967 ( 2.072 -49.363 -0.000) 49.407 15.665 ( 0.547 -0.400 -0.000) 0.678 16.001 ( -2.467 46.144 0.000) 46.210 16.162 ( 6.831 -5.374 -0.000) 8.692 18.028 ( 0.608 -2.888 -0.000) 2.951 18.908 ( -1.611 4.790 0.000) 5.054 21.029 ( 4.848 -2.247 -0.000) 5.343 21.151 ( 1.330 -3.438 -0.000) 3.686 21.211 ( -1.535 -6.551 -0.000) 6.728 21.469 ( -10.280 11.697 0.000) 15.573 26.184 ( -10.560 15.222 0.000) 18.526 26.423 ( -17.763 -15.972 0.000) 23.887 27.852 ( -12.751 9.746 0.000) 16.049 28.580 ( -0.583 -6.225 -0.000) 6.253 31.977 ( 22.734 -17.422 -0.000) 28.642 32.890 ( 14.492 -4.707 -0.000) 15.238 ======================= Grid point 139 (69/120) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 0.000 -3.811 -11.790) 12.391 3.235 ( 0.000 -4.776 -0.083) 4.776 3.641 ( 0.000 0.762 -1.672) 1.838 4.038 ( 0.000 6.125 -10.019) 11.743 4.360 ( 0.000 -3.805 -4.152) 5.631 4.513 ( 0.000 -4.715 -16.313) 16.981 6.070 ( -0.000 -2.029 14.009) 14.155 6.468 ( -0.000 -5.150 6.358) 8.182 6.961 ( 0.000 1.467 -4.775) 4.995 7.129 ( 0.000 18.259 -14.290) 23.186 7.835 ( 0.000 -52.257 1.560) 52.280 8.743 ( 0.000 -50.710 2.546) 50.773 10.764 ( 0.000 -70.345 2.607) 70.393 15.229 ( -0.000 37.549 0.154) 37.550 15.637 ( -0.000 70.072 1.259) 70.083 15.751 ( -0.000 0.572 3.676) 3.720 15.755 ( -0.000 2.783 1.384) 3.108 16.127 ( -0.000 46.227 -4.700) 46.465 18.136 ( -0.000 -8.253 7.554) 11.189 18.870 ( 0.000 10.490 -8.557) 13.538 20.920 ( 0.000 -7.701 2.565) 8.117 21.052 ( -0.000 0.828 0.352) 0.899 21.171 ( 0.000 -21.961 3.413) 22.224 22.430 ( -0.000 20.246 -3.514) 20.548 25.741 ( 0.000 -18.868 -0.949) 18.892 26.820 ( -0.000 8.898 -3.610) 9.603 28.626 ( 0.000 -43.198 -0.703) 43.204 29.332 ( -0.000 -28.594 21.479) 35.762 30.932 ( 0.000 -2.101 -8.023) 8.293 31.103 ( -0.000 16.637 0.508) 16.645 ======================= Grid point 140 (70/120) ======================= q-point: (-0.45 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 0.117 -15.835 -15.783) 22.358 3.189 ( 7.603 -7.489 -11.453) 15.654 3.689 ( -1.471 3.733 2.780) 4.881 4.135 ( 0.621 3.789 -11.632) 12.249 4.254 ( -2.077 -4.347 -14.079) 14.881 4.460 ( 4.186 -4.523 -18.813) 19.797 6.055 ( 2.640 -5.970 8.582) 10.783 6.229 ( -5.544 -12.424 3.156) 13.966 6.599 ( -5.991 -25.420 6.116) 26.823 6.968 ( -2.914 0.895 -4.447) 5.391 7.470 ( -4.284 14.098 -9.497) 17.530 8.456 ( 62.904 -55.907 8.028) 84.540 9.742 ( 20.245 -52.362 1.268) 56.154 15.362 ( -58.431 59.058 1.141) 83.087 15.743 ( -0.381 0.279 2.259) 2.308 15.778 ( 1.198 0.020 5.358) 5.490 16.742 ( -16.144 35.183 -4.757) 39.001 17.453 ( 20.113 42.727 -1.177) 47.239 18.012 ( 2.329 -6.191 6.473) 9.255 19.044 ( -4.637 10.189 -6.903) 13.152 20.432 ( 2.071 -30.080 4.398) 30.470 20.990 ( 0.241 -1.745 0.003) 1.762 21.081 ( 1.967 -0.638 0.778) 2.210 22.811 ( -12.592 28.894 -0.623) 31.525 25.393 ( 2.712 -18.013 -3.587) 18.566 26.805 ( 6.342 -20.199 1.975) 21.263 27.824 ( -1.534 -11.281 -1.104) 11.438 28.934 ( 19.442 -33.965 14.623) 41.778 30.645 ( -11.657 3.066 -0.245) 12.056 31.668 ( 18.344 -1.030 -2.412) 18.531 ======================= Grid point 145 (71/120) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.264 ( -8.920 8.920 6.604) 14.239 3.331 ( -9.361 9.361 13.081) 18.611 3.615 ( 1.076 -1.076 -2.758) 3.150 3.930 ( -0.792 0.792 23.025) 23.053 4.139 ( 1.019 -1.019 -9.139) 9.252 4.586 ( -2.278 2.278 -4.980) 5.931 6.238 ( -0.650 0.650 -0.397) 1.002 6.307 ( 7.589 -7.589 10.892) 15.291 6.782 ( -6.313 6.313 -17.302) 19.469 6.796 ( 5.335 -5.335 15.893) 17.593 7.680 ( -29.825 29.825 2.088) 42.230 10.713 ( 35.795 -35.795 -2.893) 50.704 11.909 ( -39.850 39.850 0.488) 56.359 13.681 ( -41.560 41.560 -1.916) 58.806 14.898 ( 33.102 -33.102 1.483) 46.837 15.786 ( -1.769 1.769 3.589) 4.375 15.957 ( -0.588 0.588 -7.005) 7.055 16.712 ( 22.737 -22.737 0.186) 32.155 18.407 ( -3.653 3.653 -6.475) 8.284 18.532 ( 3.757 -3.757 8.020) 9.620 21.013 ( -6.679 6.679 -1.611) 9.582 21.083 ( -2.161 2.161 -0.645) 3.124 21.145 ( -0.073 0.073 0.661) 0.669 21.706 ( 15.171 -15.171 0.439) 21.459 25.754 ( -6.464 6.464 6.576) 11.261 27.312 ( 17.263 -17.263 -16.371) 29.395 27.876 ( -2.076 2.076 7.360) 7.924 28.283 ( 13.536 -13.536 -2.328) 19.284 32.059 ( -23.374 23.374 -14.194) 35.974 32.359 ( -9.720 9.720 4.653) 14.512 ======================= Grid point 158 (72/120) ======================= q-point: ( 0.42 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( -0.000 11.198 7.388) 13.416 3.323 ( 0.000 0.911 -3.615) 3.728 3.718 ( 0.000 -2.316 -0.833) 2.461 3.969 ( -0.000 12.861 -3.735) 13.393 4.436 ( -0.000 2.048 -0.938) 2.252 4.726 ( 0.000 9.367 -9.561) 13.385 5.769 ( -0.000 -1.286 19.882) 19.924 6.371 ( -0.000 -3.532 7.247) 8.062 6.937 ( -0.000 6.954 -2.561) 7.411 7.143 ( 0.000 7.817 -10.125) 12.792 8.824 ( 0.000 -43.056 -0.288) 43.057 9.268 ( -0.000 0.116 0.398) 0.415 12.295 ( 0.000 -86.129 0.802) 86.133 14.064 ( -0.000 82.818 -0.775) 82.821 14.852 ( 0.000 -1.534 -0.032) 1.534 15.309 ( -0.000 38.292 -1.508) 38.322 15.713 ( -0.000 -1.675 1.391) 2.177 15.782 ( 0.000 -2.722 -0.796) 2.836 18.153 ( -0.000 -7.735 7.072) 10.480 18.824 ( 0.000 9.583 -6.830) 11.768 20.966 ( 0.000 -2.600 1.082) 2.816 21.031 ( -0.000 1.026 -0.068) 1.028 21.539 ( 0.000 -20.514 3.386) 20.791 22.154 ( -0.000 16.045 -3.638) 16.452 26.108 ( 0.000 -17.485 0.542) 17.494 26.587 ( -0.000 19.487 -2.411) 19.635 29.438 ( -0.000 -9.795 9.330) 13.527 29.502 ( 0.000 -40.393 -3.043) 40.508 30.758 ( -0.000 14.352 1.554) 14.436 31.192 ( 0.000 -4.141 -13.155) 13.791 ======================= Grid point 159 (73/120) ======================= q-point: (-0.58 -0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( 1.657 2.205 0.710) 2.848 3.367 ( 2.240 1.567 -5.100) 5.786 3.656 ( -1.319 -1.914 -1.608) 2.826 4.105 ( -6.519 8.840 -2.149) 11.192 4.521 ( 5.802 -0.620 -7.854) 9.784 4.855 ( -1.025 4.876 -17.902) 18.583 5.829 ( 2.785 4.326 13.249) 14.213 6.279 ( -3.707 -4.114 8.708) 10.320 6.888 ( -11.882 5.903 -1.379) 13.338 7.401 ( 5.016 7.185 -8.116) 11.944 7.458 ( -17.945 -58.929 1.698) 61.624 9.391 ( 50.786 -33.013 0.569) 60.575 10.975 ( 23.943 -73.548 1.268) 77.358 14.284 ( -56.699 43.675 0.687) 71.574 15.695 ( 0.811 -0.531 3.262) 3.403 15.758 ( 3.024 -2.957 -0.290) 4.239 16.009 ( -10.706 42.861 -1.750) 44.213 16.420 ( 32.592 60.390 -1.508) 68.641 18.019 ( 1.312 -6.650 6.038) 9.078 18.990 ( -1.807 8.301 -6.004) 10.402 20.837 ( -1.962 -14.275 3.015) 14.721 21.067 ( 1.107 -1.364 -0.060) 1.758 21.105 ( -0.820 -11.314 1.039) 11.391 22.360 ( -12.476 19.683 -1.877) 23.379 25.815 ( 5.035 -18.606 -1.634) 19.345 26.939 ( 2.907 4.901 -1.086) 5.801 28.189 ( -21.593 -25.594 2.628) 33.588 29.318 ( 0.411 -20.116 3.224) 20.377 30.647 ( -2.000 -5.891 1.537) 6.408 31.740 ( 30.467 0.305 -4.889) 30.858 ======================= Grid point 160 (74/120) ======================= q-point: (-0.58 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( 3.998 -3.998 -6.844) 8.877 3.429 ( 1.107 -1.107 -3.957) 4.255 3.619 ( -0.569 0.569 0.236) 0.838 4.118 ( -6.538 6.538 -0.269) 9.250 4.584 ( 3.072 -3.072 -12.172) 12.924 4.893 ( -2.422 2.422 -21.482) 21.753 5.997 ( 3.060 -3.060 9.461) 10.403 6.062 ( -1.184 1.184 5.643) 5.887 6.579 ( 21.479 -21.479 5.279) 30.831 6.839 ( -10.266 10.266 2.176) 14.681 7.539 ( -2.187 2.187 -6.974) 7.630 9.768 ( 67.801 -67.801 2.153) 95.909 10.315 ( 39.589 -39.589 -0.106) 55.987 14.141 ( -57.414 57.414 1.297) 81.206 15.704 ( 0.823 -0.823 4.204) 4.362 15.758 ( 3.526 -3.526 -0.235) 4.992 16.328 ( -32.331 32.331 -3.017) 45.822 17.530 ( -16.667 16.667 -0.955) 23.590 17.957 ( 3.989 -3.989 5.388) 7.801 19.058 ( -5.438 5.438 -5.388) 9.390 20.523 ( 13.902 -13.902 2.726) 19.848 21.000 ( 1.121 -1.121 0.218) 1.600 21.113 ( 1.884 -1.884 0.258) 2.677 22.454 ( -21.064 21.064 -0.024) 29.789 25.622 ( 11.364 -11.364 -4.477) 16.683 26.827 ( 5.568 -5.568 6.460) 10.185 27.946 ( 6.007 -6.007 -4.136) 9.448 29.002 ( -0.051 0.051 2.877) 2.878 30.582 ( 12.740 -12.740 4.169) 18.494 32.061 ( 14.105 -14.105 -3.629) 20.274 ======================= Grid point 167 (75/120) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 0.000 0.000 -32.968) 32.968 1.280 ( 0.000 0.000 -32.968) 32.968 2.223 ( 0.000 0.000 -56.198) 56.198 3.826 ( 0.000 0.000 -9.424) 9.424 3.826 ( 0.000 0.000 -9.424) 9.424 4.042 ( -0.000 -0.000 5.278) 5.278 6.015 ( -0.000 -0.000 7.797) 7.797 6.015 ( -0.000 -0.000 7.797) 7.797 6.416 ( 0.000 0.000 -0.525) 0.525 6.416 ( 0.000 0.000 -0.525) 0.525 6.566 ( 0.000 0.000 -9.092) 9.092 8.423 ( -0.000 -0.000 1.178) 1.178 8.843 ( -0.000 -0.000 8.722) 8.722 15.979 ( -0.000 -0.000 4.958) 4.958 15.979 ( -0.000 -0.000 4.958) 4.958 17.416 ( 0.000 0.000 -7.070) 7.070 18.034 ( -0.000 -0.000 4.506) 4.506 18.079 ( 0.000 0.000 -0.071) 0.071 18.079 ( 0.000 0.000 -0.071) 0.071 19.057 ( -0.000 -0.000 1.888) 1.888 19.598 ( -0.000 -0.000 2.888) 2.888 20.961 ( 0.000 0.000 -0.076) 0.076 21.097 ( -0.000 -0.000 1.358) 1.358 24.731 ( -0.000 -0.000 1.979) 1.979 24.791 ( 0.000 0.000 -2.310) 2.310 24.791 ( 0.000 0.000 -2.310) 2.310 27.628 ( 0.000 0.000 -0.727) 0.727 27.628 ( 0.000 0.000 -0.727) 0.727 30.663 ( 0.000 0.000 -2.680) 2.680 31.655 ( -0.000 -0.000 0.211) 0.211 ======================= Grid point 170 (76/120) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 12.139 12.139 -16.656) 23.920 3.136 ( 10.909 10.909 -6.214) 16.632 3.513 ( -1.342 -1.342 -19.643) 19.735 3.666 ( -0.075 -0.075 2.319) 2.322 4.303 ( 1.654 1.654 7.630) 7.981 4.713 ( 7.821 7.821 7.156) 13.174 5.871 ( -3.428 -3.428 -26.586) 27.025 6.317 ( -0.577 -0.577 2.564) 2.691 6.593 ( -6.543 -6.543 -6.488) 11.301 7.063 ( 8.140 8.140 11.835) 16.511 7.640 ( 28.311 28.311 -1.960) 40.086 10.764 ( -35.488 -35.488 2.304) 50.241 11.900 ( 39.706 39.706 -0.387) 56.154 13.723 ( 40.508 40.508 2.301) 57.333 14.872 ( -31.988 -31.988 -1.188) 45.253 15.729 ( 0.203 0.203 -2.317) 2.335 16.089 ( 0.976 0.976 6.505) 6.650 16.707 ( -22.552 -22.552 -0.335) 31.895 18.327 ( -3.354 -3.354 -8.458) 9.697 18.576 ( 4.110 4.110 6.442) 8.677 21.041 ( 5.857 5.857 1.266) 8.380 21.094 ( 2.455 2.455 0.453) 3.502 21.133 ( -0.263 -0.263 -0.534) 0.650 21.698 ( -15.189 -15.189 -0.328) 21.483 25.638 ( 6.069 6.069 -5.305) 10.091 27.605 ( -24.822 -24.822 13.315) 37.544 27.757 ( 0.562 0.562 -5.015) 5.078 28.341 ( -5.311 -5.311 3.658) 8.354 32.217 ( 10.564 10.564 -1.390) 15.004 32.424 ( 16.071 16.071 14.482) 26.950 ======================= Grid point 171 (77/120) ======================= q-point: (-0.14 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.402 ( 3.003 3.003 -3.983) 5.822 3.414 ( 5.615 5.615 -17.278) 19.015 3.485 ( -0.052 -0.052 -20.115) 20.115 3.674 ( 0.269 0.269 3.463) 3.484 4.345 ( 0.502 0.502 11.241) 11.263 4.855 ( 0.762 0.762 16.161) 16.197 5.923 ( 5.020 5.020 -21.202) 22.359 6.225 ( -6.789 -6.789 -7.028) 11.899 6.352 ( -1.743 -1.743 0.806) 2.594 7.277 ( 2.722 2.722 13.520) 14.057 8.682 ( 18.196 18.196 -3.607) 25.985 9.357 ( -22.572 -22.572 3.425) 32.105 13.272 ( 24.535 24.535 -0.994) 34.712 13.797 ( -17.339 -17.339 0.793) 24.534 15.273 ( 23.945 23.945 0.595) 33.869 15.751 ( -18.243 -18.243 1.416) 25.839 15.768 ( 1.576 1.576 -4.646) 5.153 16.170 ( -0.291 -0.291 5.774) 5.789 18.223 ( -1.626 -1.626 -7.741) 8.076 18.693 ( 1.535 1.535 7.160) 7.482 21.116 ( -0.301 -0.301 -1.034) 1.118 21.176 ( 1.197 1.197 1.011) 1.972 21.230 ( 3.324 3.324 0.117) 4.702 21.312 ( -4.323 -4.323 0.036) 6.113 25.795 ( 1.914 1.914 -5.813) 6.412 26.407 ( -21.515 -21.515 5.348) 30.893 27.769 ( 0.100 0.100 -7.015) 7.017 28.407 ( 1.657 1.657 11.804) 12.035 32.485 ( 3.349 3.349 -5.313) 7.117 32.899 ( 6.550 6.550 8.651) 12.675 ======================= Grid point 176 (78/120) ======================= q-point: ( 0.29 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( -0.000 20.564 8.532) 22.264 3.308 ( -0.000 1.316 1.212) 1.789 3.682 ( -0.000 20.227 -0.350) 20.230 3.732 ( -0.000 0.768 0.430) 0.880 4.294 ( -0.000 12.446 0.948) 12.482 4.579 ( -0.000 13.965 -2.651) 14.214 5.402 ( -0.000 -1.645 19.904) 19.972 6.385 ( 0.000 -5.740 2.671) 6.331 6.813 ( -0.000 8.802 -1.081) 8.869 7.101 ( -0.000 11.023 -4.243) 11.812 8.806 ( -0.000 40.036 0.100) 40.036 9.328 ( 0.000 -2.392 -0.580) 2.461 12.469 ( -0.000 79.367 -2.041) 79.393 14.042 ( 0.000 -87.747 -0.070) 87.747 14.861 ( -0.000 3.220 -0.153) 3.223 15.216 ( 0.000 -31.233 0.445) 31.236 15.759 ( 0.000 -3.871 -0.203) 3.876 15.875 ( 0.000 -3.936 -1.300) 4.146 18.179 ( -0.000 -6.599 4.925) 8.234 18.730 ( -0.000 10.440 -3.763) 11.097 21.006 ( 0.000 -2.903 0.377) 2.928 21.011 ( -0.000 1.246 -0.144) 1.254 21.868 ( 0.000 -18.415 1.714) 18.494 21.882 ( -0.000 18.583 -2.575) 18.760 26.172 ( -0.000 24.193 -0.542) 24.199 26.415 ( 0.000 -14.985 0.944) 15.014 29.241 ( -0.000 20.947 1.519) 21.002 30.312 ( 0.000 -34.129 -3.297) 34.288 30.568 ( -0.000 0.290 2.032) 2.053 31.604 ( 0.000 -7.980 -16.723) 18.529 ======================= Grid point 177 (79/120) ======================= q-point: ( 0.29 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( 3.957 14.049 4.785) 15.360 3.356 ( -1.608 4.574 -0.107) 4.849 3.717 ( -1.170 -0.564 -0.917) 1.590 3.891 ( -9.956 14.282 0.311) 17.412 4.592 ( 10.375 3.840 -2.775) 11.405 4.873 ( -1.282 15.568 -6.542) 16.935 5.454 ( 1.501 5.898 13.146) 14.486 6.246 ( -0.118 -7.906 4.661) 9.179 6.811 ( -12.744 4.997 -1.077) 13.731 7.383 ( 6.702 8.193 -4.730) 11.594 8.658 ( -10.416 -57.274 -0.109) 58.213 9.478 ( 14.473 23.808 0.120) 27.862 12.479 ( 17.210 -73.974 0.346) 75.950 13.641 ( -26.535 28.725 -0.359) 39.107 15.245 ( 3.795 30.459 0.101) 30.694 15.345 ( 21.016 38.745 -1.318) 44.098 15.677 ( -0.783 -1.800 1.078) 2.240 15.861 ( 5.615 -4.770 -1.117) 7.452 18.049 ( 0.317 -6.303 4.011) 7.477 18.920 ( -0.634 8.666 -3.634) 9.419 20.941 ( -0.133 -3.770 0.870) 3.871 21.057 ( 2.180 1.183 -0.151) 2.485 21.429 ( -5.682 -19.017 1.257) 19.887 22.053 ( -14.180 15.893 -1.512) 21.352 26.165 ( 5.548 -14.354 0.732) 15.406 26.723 ( 7.544 16.790 -1.776) 18.492 28.679 ( -36.387 -26.609 2.206) 45.132 29.519 ( -26.981 0.708 -2.706) 27.125 30.845 ( 24.526 -17.029 1.950) 29.922 31.874 ( 31.554 -2.907 -6.924) 32.435 ======================= Grid point 178 (80/120) ======================= q-point: ( 0.29 -0.15 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.240 ( 2.139 5.362 2.261) 6.200 3.401 ( -3.874 5.004 0.869) 6.388 3.676 ( 0.071 -1.734 -2.105) 2.728 3.935 ( -9.843 10.581 1.199) 14.501 4.800 ( 6.821 -0.777 -5.746) 8.952 5.084 ( -5.841 11.691 -11.466) 17.386 5.686 ( 4.269 10.139 9.091) 14.271 6.043 ( -4.501 -8.332 5.615) 11.010 6.635 ( -11.845 5.576 0.782) 13.115 7.322 ( 8.453 -54.572 0.509) 55.225 7.604 ( 2.626 3.508 -4.404) 6.212 10.396 ( 45.067 6.051 0.236) 45.472 11.507 ( 21.919 -70.162 0.280) 73.507 13.330 ( -25.906 12.880 0.500) 28.936 15.633 ( -28.104 38.704 -1.030) 47.842 15.659 ( 0.639 -0.488 1.980) 2.137 15.874 ( 6.494 -5.994 -1.342) 8.939 16.882 ( 8.252 46.803 -0.475) 47.527 17.960 ( 2.023 -4.665 3.426) 6.132 19.032 ( -2.965 5.927 -3.303) 7.405 20.796 ( 3.408 -14.151 1.287) 14.612 21.050 ( -1.137 -5.661 0.185) 5.777 21.136 ( 2.792 -0.805 -0.044) 2.906 22.061 ( -17.790 18.218 -0.386) 25.467 25.965 ( 5.496 -16.080 -1.841) 17.092 26.818 ( -10.934 -2.141 3.136) 11.575 28.071 ( 8.551 0.978 -1.852) 8.803 28.905 ( -34.108 3.664 -1.313) 34.329 30.946 ( 29.932 -27.139 2.943) 40.511 32.347 ( 21.937 -8.018 -3.241) 23.580 ======================= Grid point 185 (81/120) ======================= q-point: (-0.27 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 0.000 -26.890 -24.133) 36.131 2.264 ( 0.000 -27.050 -24.049) 36.195 3.360 ( 0.000 -9.800 -46.907) 47.919 3.855 ( -0.000 5.737 0.964) 5.818 4.049 ( 0.000 -2.238 -10.954) 11.180 4.079 ( 0.000 -4.217 -5.763) 7.141 5.996 ( -0.000 -12.027 7.467) 14.156 6.079 ( 0.000 -17.101 5.218) 17.879 6.453 ( 0.000 -7.575 2.746) 8.057 6.575 ( 0.000 -21.232 0.919) 21.252 6.811 ( 0.000 -5.312 -8.507) 10.029 8.312 ( -0.000 26.293 5.122) 26.787 8.726 ( 0.000 -30.633 2.610) 30.744 15.857 ( -0.000 1.456 5.340) 5.534 15.866 ( -0.000 0.642 5.746) 5.782 17.331 ( -0.000 53.917 0.807) 53.923 17.359 ( -0.000 20.794 -7.472) 22.096 17.812 ( -0.000 26.393 -0.283) 26.394 17.990 ( -0.000 -4.111 5.410) 6.795 19.276 ( -0.000 15.799 -4.490) 16.424 19.713 ( 0.000 -42.299 4.444) 42.532 20.967 ( 0.000 -0.517 -0.080) 0.524 21.074 ( -0.000 -0.434 1.442) 1.506 23.693 ( -0.000 48.256 -0.983) 48.266 25.022 ( 0.000 -14.867 -1.299) 14.923 25.902 ( 0.000 -53.633 -0.374) 53.635 27.652 ( 0.000 -2.084 -1.035) 2.327 28.155 ( 0.000 -45.560 15.960) 48.274 30.742 ( 0.000 -1.712 -3.757) 4.128 31.588 ( -0.000 6.367 0.200) 6.370 ======================= Grid point 189 (82/120) ======================= q-point: (-0.27 -0.16 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.387 ( 4.864 7.741 -6.691) 11.329 3.538 ( 3.004 5.018 -0.825) 5.906 3.605 ( 6.739 2.237 -5.214) 8.809 3.840 ( -8.004 4.911 -11.248) 14.652 4.246 ( 9.506 -8.307 1.488) 12.712 4.566 ( -4.047 -1.236 11.509) 12.262 6.197 ( -2.825 -1.212 -11.556) 11.958 6.272 ( 1.995 -0.941 3.793) 4.387 6.665 ( -7.405 -4.693 -17.874) 19.908 6.912 ( 6.628 1.703 18.868) 20.071 8.495 ( 50.632 7.388 -3.294) 51.274 9.670 ( -58.610 -13.472 3.233) 60.225 12.888 ( 52.086 12.468 -0.142) 53.558 13.844 ( -39.632 15.440 -0.159) 42.533 14.963 ( 49.033 1.713 0.542) 49.066 15.823 ( 1.190 2.656 -4.960) 5.751 15.885 ( -20.731 -0.909 3.827) 21.100 16.069 ( -26.231 2.643 2.921) 26.525 18.427 ( -3.655 -1.839 -8.963) 9.853 18.517 ( 4.093 0.697 8.212) 9.202 21.092 ( 1.962 3.835 0.644) 4.356 21.119 ( -1.543 2.501 -0.435) 2.971 21.229 ( 10.118 -4.177 0.556) 10.960 21.438 ( -11.937 -8.806 -0.466) 14.841 26.027 ( 21.164 -10.229 -7.094) 24.553 26.727 ( -33.021 -18.653 8.890) 38.954 27.980 ( 4.065 -8.957 -7.587) 12.422 28.187 ( -0.456 -4.605 8.780) 9.924 32.392 ( 4.668 17.944 -1.410) 18.595 32.454 ( 5.104 18.642 5.533) 20.104 ======================= Grid point 190 (83/120) ======================= q-point: ( 0.73 -0.16 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.502 ( -1.188 1.188 -4.763) 5.050 3.583 ( -1.193 1.193 4.163) 4.492 3.797 ( -9.912 9.912 -9.662) 17.025 3.815 ( 2.781 -2.781 -14.386) 14.914 4.259 ( 10.491 -10.491 0.249) 14.838 4.441 ( -1.102 1.102 23.720) 23.771 6.200 ( -0.429 0.429 -4.405) 4.446 6.289 ( 0.813 -0.813 3.605) 3.784 6.502 ( -1.117 1.117 -25.366) 25.415 6.997 ( 2.568 -2.568 20.528) 20.847 8.845 ( -19.368 19.368 4.279) 27.723 9.196 ( 23.559 -23.559 -4.464) 33.616 13.306 ( -25.420 25.420 0.577) 35.954 13.771 ( 19.161 -19.161 -0.327) 27.100 15.271 ( -25.029 25.029 0.522) 35.400 15.694 ( 14.139 -14.139 -1.232) 20.034 15.937 ( 5.188 -5.188 -5.470) 9.152 16.004 ( -2.932 2.932 7.052) 8.181 18.357 ( -1.297 1.297 -9.150) 9.332 18.571 ( 2.098 -2.098 9.098) 9.570 21.128 ( -0.860 0.860 -1.283) 1.768 21.164 ( 0.010 -0.010 1.285) 1.285 21.222 ( -4.144 4.144 -0.269) 5.867 21.315 ( 4.791 -4.791 0.209) 6.779 26.052 ( -2.035 2.035 6.561) 7.164 26.138 ( 18.761 -18.761 -7.748) 27.640 27.954 ( 1.239 -1.239 -9.913) 10.067 28.158 ( -1.782 1.782 12.438) 12.691 32.551 ( -9.562 9.562 -8.018) 15.721 32.764 ( -3.972 3.972 8.338) 10.053 ======================= Grid point 194 (84/120) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -0.000 28.569 0.000) 28.569 3.163 ( -0.000 32.316 0.000) 32.316 3.304 ( 0.000 -3.454 -0.000) 3.454 3.697 ( -0.000 1.959 0.000) 1.959 3.881 ( -0.000 29.600 0.000) 29.600 4.364 ( -0.000 9.361 0.000) 9.361 5.189 ( 0.000 -1.780 -0.000) 1.780 6.434 ( 0.000 -0.956 -0.000) 0.956 6.636 ( -0.000 9.658 0.000) 9.658 6.882 ( -0.000 14.079 0.000) 14.079 7.895 ( -0.000 47.546 0.000) 47.546 8.954 ( -0.000 35.232 0.000) 35.232 11.009 ( -0.000 70.043 0.000) 70.043 15.254 ( 0.000 -39.804 -0.000) 39.804 15.682 ( 0.000 -75.124 -0.000) 75.124 15.856 ( 0.000 -5.162 -0.000) 5.162 15.923 ( 0.000 -38.411 -0.000) 38.411 15.967 ( 0.000 -3.629 -0.000) 3.629 18.238 ( 0.000 -4.861 -0.000) 4.861 18.552 ( -0.000 10.938 0.000) 10.938 20.983 ( -0.000 2.050 0.000) 2.050 21.063 ( 0.000 -2.873 -0.000) 2.873 21.471 ( -0.000 26.149 0.000) 26.149 22.246 ( 0.000 -22.567 -0.000) 22.567 25.699 ( -0.000 22.635 0.000) 22.635 26.655 ( 0.000 -9.043 -0.000) 9.043 28.602 ( -0.000 38.940 0.000) 38.940 30.603 ( 0.000 -3.411 -0.000) 3.411 30.941 ( 0.000 -25.388 -0.000) 25.388 32.040 ( 0.000 -12.351 -0.000) 12.351 ======================= Grid point 195 (85/120) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 6.242 21.660 0.000) 22.541 3.263 ( -3.172 2.563 0.000) 4.078 3.518 ( -12.000 22.771 0.000) 25.739 3.723 ( -0.448 0.976 0.000) 1.074 4.477 ( 13.578 10.270 -0.000) 17.025 4.614 ( 1.607 14.411 0.000) 14.500 5.200 ( 0.445 3.411 0.000) 3.440 6.363 ( 0.520 -6.177 -0.000) 6.198 6.714 ( -8.974 5.607 0.000) 10.581 7.226 ( 6.423 12.238 0.000) 13.821 8.630 ( -13.029 53.852 0.000) 55.406 9.527 ( 14.954 -24.013 -0.000) 28.289 12.682 ( 17.221 66.967 0.000) 69.146 13.615 ( -27.914 -36.753 -0.000) 46.152 15.125 ( 2.793 -22.340 -0.000) 22.514 15.349 ( 23.536 -36.121 -0.000) 43.112 15.719 ( -2.609 -3.116 -0.000) 4.064 15.972 ( 6.605 -4.620 -0.000) 8.061 18.125 ( -0.574 -5.511 -0.000) 5.541 18.772 ( 0.491 9.794 0.000) 9.806 21.002 ( 0.383 -3.355 -0.000) 3.377 21.030 ( 1.525 1.728 0.000) 2.305 21.732 ( -13.319 14.442 0.000) 19.646 21.793 ( -7.855 -14.990 -0.000) 16.923 26.115 ( -4.163 20.258 0.000) 20.681 26.650 ( 19.481 -11.089 -0.000) 22.416 28.954 ( -22.642 6.952 0.000) 23.686 29.527 ( -48.578 -8.650 0.000) 49.342 31.183 ( 33.024 -16.874 -0.000) 37.085 32.084 ( 24.760 -8.267 -0.000) 26.104 ======================= Grid point 196 (86/120) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( 4.749 12.719 0.000) 13.577 3.267 ( -5.522 5.858 0.000) 8.051 3.670 ( -9.790 14.583 0.000) 17.564 3.720 ( 0.064 -0.629 -0.000) 0.632 4.791 ( 1.942 8.461 0.000) 8.681 4.950 ( 5.343 8.588 0.000) 10.114 5.369 ( 3.246 9.930 0.000) 10.447 6.196 ( -1.366 -10.834 -0.000) 10.920 6.555 ( -12.330 2.969 0.000) 12.682 7.539 ( 4.011 7.598 0.000) 8.592 8.543 ( -0.348 -65.082 -0.000) 65.083 9.662 ( 1.552 57.727 0.000) 57.748 12.740 ( 4.613 -51.714 -0.000) 51.919 13.467 ( 14.430 -2.595 -0.000) 14.662 15.105 ( -10.189 0.139 0.000) 10.190 15.658 ( 0.097 -0.984 -0.000) 0.988 15.839 ( 18.226 53.883 0.000) 56.882 16.014 ( 7.741 -5.900 -0.000) 9.733 18.017 ( 0.453 -4.701 -0.000) 4.723 18.936 ( -1.213 7.093 0.000) 7.195 20.951 ( 2.394 -4.447 -0.000) 5.050 21.110 ( 2.637 1.233 -0.000) 2.911 21.294 ( -6.108 -14.916 -0.000) 16.118 21.739 ( -16.437 15.240 0.000) 22.415 26.246 ( 2.352 -4.953 -0.000) 5.483 26.766 ( -9.728 0.544 0.000) 9.744 28.114 ( -16.673 -8.265 0.000) 18.609 28.889 ( -30.678 3.221 0.000) 30.847 31.431 ( 31.380 -22.659 -0.000) 38.706 32.504 ( 24.361 -4.354 -0.000) 24.747 ======================= Grid point 197 (87/120) ======================= q-point: ( 0.17 -0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( -1.379 1.379 0.000) 1.950 3.241 ( -8.015 8.015 0.000) 11.335 3.712 ( 1.005 -1.005 -0.000) 1.421 3.716 ( -10.250 10.250 0.000) 14.496 4.902 ( -5.098 5.098 0.000) 7.209 5.094 ( -0.835 0.835 0.000) 1.180 5.606 ( -4.629 4.629 0.000) 6.546 5.963 ( 3.335 -3.335 -0.000) 4.717 6.455 ( -5.258 5.258 0.000) 7.436 7.658 ( -1.719 1.719 0.000) 2.431 7.769 ( 35.454 -35.454 -0.000) 50.139 10.558 ( -38.434 38.434 0.000) 54.354 11.935 ( 40.108 -40.108 -0.000) 56.722 13.635 ( 44.450 -44.450 -0.000) 62.862 14.977 ( -36.134 36.134 0.000) 51.101 15.654 ( 0.711 -0.711 -0.000) 1.006 16.033 ( 7.287 -7.287 -0.000) 10.305 16.721 ( -24.111 24.111 0.000) 34.098 17.973 ( 2.614 -2.614 -0.000) 3.697 18.996 ( -3.987 3.987 0.000) 5.638 20.924 ( 9.181 -9.181 -0.000) 12.984 21.043 ( 1.324 -1.324 -0.000) 1.872 21.180 ( 1.232 -1.232 -0.000) 1.742 21.732 ( -15.058 15.058 0.000) 21.296 26.093 ( 6.840 -6.840 -0.000) 9.673 26.561 ( -11.128 11.128 0.000) 15.737 28.222 ( -23.974 23.974 0.000) 33.904 28.384 ( 8.732 -8.732 -0.000) 12.348 31.519 ( 28.104 -28.104 -0.000) 39.746 32.721 ( 12.658 -12.658 -0.000) 17.901 ======================= Grid point 204 (88/120) ======================= q-point: (-0.40 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( 0.000 -16.045 -11.817) 19.927 3.024 ( 0.000 -10.929 -15.606) 19.053 3.705 ( -0.000 4.143 2.755) 4.975 4.127 ( 0.000 3.103 -17.735) 18.005 4.292 ( 0.000 -2.984 -7.529) 8.099 4.402 ( 0.000 -5.417 -23.399) 24.018 6.034 ( -0.000 -3.013 8.583) 9.097 6.312 ( 0.000 -10.503 2.523) 10.802 6.788 ( 0.000 -30.418 0.719) 30.427 7.055 ( 0.000 -10.758 -2.442) 11.031 7.330 ( 0.000 -34.043 -6.530) 34.663 7.780 ( -0.000 -3.684 10.254) 10.896 9.537 ( 0.000 -53.387 2.047) 53.426 15.748 ( -0.000 0.914 4.694) 4.782 15.750 ( -0.000 0.222 3.439) 3.446 16.203 ( -0.000 54.995 0.664) 54.999 16.822 ( -0.000 44.524 -0.853) 44.533 17.082 ( -0.000 47.894 -4.925) 48.146 17.987 ( -0.000 -6.591 6.286) 9.107 19.093 ( -0.000 12.024 -6.131) 13.497 20.429 ( 0.000 -36.185 5.132) 36.547 20.988 ( 0.000 -1.959 -0.020) 1.959 21.058 ( -0.000 -0.236 0.953) 0.982 22.932 ( -0.000 31.562 -2.320) 31.647 25.379 ( 0.000 -17.585 -1.707) 17.668 26.744 ( 0.000 -22.789 -2.442) 22.920 27.883 ( 0.000 -24.951 -0.343) 24.954 28.645 ( 0.000 -37.939 18.138) 42.052 30.875 ( 0.000 -3.218 -5.236) 6.146 31.398 ( -0.000 12.402 0.074) 12.402 ======================= Grid point 205 (89/120) ======================= q-point: (-0.40 -0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( 8.131 -8.131 -23.670) 26.316 2.975 ( 14.024 -14.024 -16.077) 25.531 3.751 ( -2.266 2.266 4.873) 5.832 4.189 ( 0.067 -0.067 -29.334) 29.334 4.199 ( -1.068 1.068 -6.417) 6.592 4.375 ( 4.237 -4.237 -22.134) 22.931 5.823 ( 6.705 -6.705 7.592) 12.147 6.115 ( 4.301 -4.301 2.147) 6.451 6.372 ( 2.855 -2.855 6.858) 7.958 6.905 ( 13.732 -13.732 -5.348) 20.143 7.137 ( 33.895 -33.895 -0.695) 47.939 8.019 ( -9.348 9.348 11.909) 17.794 8.949 ( 27.139 -27.139 0.783) 38.388 15.741 ( -0.631 0.631 4.019) 4.117 15.771 ( 0.568 -0.568 5.662) 5.718 16.541 ( -55.581 55.581 1.019) 78.610 17.303 ( -20.152 20.152 -6.529) 29.238 17.911 ( 3.360 -3.360 5.592) 7.338 17.975 ( -6.882 6.882 -1.295) 9.818 19.237 ( -8.284 8.284 -3.291) 12.169 19.865 ( 23.183 -23.183 3.780) 33.003 20.972 ( 0.388 -0.388 -0.072) 0.553 21.060 ( 1.191 -1.191 1.210) 2.074 23.408 ( -27.546 27.546 0.568) 38.960 25.101 ( 9.231 -9.231 -3.859) 13.613 26.272 ( 28.251 -28.251 0.477) 39.956 27.720 ( 2.691 -2.691 -1.807) 4.213 28.254 ( 29.166 -29.166 11.154) 42.729 30.751 ( -5.848 5.848 -2.986) 8.793 31.621 ( 2.988 -2.988 -0.708) 4.285 ======================= Grid point 222 (90/120) ======================= q-point: (-0.52 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.215 ( -0.000 4.301 1.958) 4.725 3.341 ( 0.000 -0.012 -7.663) 7.663 3.670 ( 0.000 -2.059 -1.491) 2.542 4.188 ( 0.000 9.229 -5.761) 10.879 4.445 ( 0.000 -0.424 -4.268) 4.289 4.864 ( 0.000 4.709 -19.202) 19.771 5.801 ( -0.000 3.785 13.266) 13.795 6.317 ( -0.000 -2.237 9.126) 9.397 7.042 ( 0.000 3.315 -3.502) 4.822 7.317 ( 0.000 10.391 -5.987) 11.992 7.806 ( 0.000 -55.087 1.405) 55.105 8.709 ( 0.000 -53.900 1.084) 53.911 10.726 ( 0.000 -70.325 1.385) 70.338 15.228 ( -0.000 37.236 -0.034) 37.236 15.616 ( -0.000 69.429 0.907) 69.435 15.689 ( -0.000 -0.686 2.708) 2.794 15.733 ( -0.000 0.024 0.932) 0.932 16.212 ( -0.000 49.383 -4.016) 49.546 18.005 ( -0.000 -7.075 5.919) 9.224 19.008 ( 0.000 8.990 -5.840) 10.720 20.863 ( 0.000 -12.497 3.106) 12.877 21.045 ( -0.000 0.311 0.331) 0.454 21.126 ( 0.000 -16.839 1.418) 16.899 22.492 ( -0.000 19.310 -2.815) 19.514 25.759 ( 0.000 -17.637 -0.846) 17.657 26.887 ( -0.000 9.028 -3.177) 9.571 28.640 ( 0.000 -44.822 -0.677) 44.827 29.016 ( 0.000 -29.116 11.958) 31.476 31.086 ( 0.000 -6.014 -7.723) 9.789 31.098 ( -0.000 17.384 0.094) 17.385 ======================= Grid point 223 (91/120) ======================= q-point: (-0.52 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 0.097 -6.349 -10.377) 12.166 3.365 ( 4.825 -2.816 -7.432) 9.297 3.641 ( -1.210 0.446 1.591) 2.048 4.241 ( -6.093 4.926 -3.636) 8.638 4.508 ( 4.605 -0.812 -9.529) 10.615 4.929 ( -1.398 3.402 -27.087) 27.335 5.904 ( 2.457 -0.345 6.761) 7.202 6.162 ( -6.539 -8.933 4.045) 11.786 6.462 ( -7.673 -31.643 7.655) 33.448 7.021 ( -7.197 4.566 -0.917) 8.572 7.559 ( 0.052 8.113 -0.707) 8.143 8.340 ( 67.703 -65.366 3.991) 94.193 9.724 ( 21.276 -51.441 0.670) 55.672 15.343 ( -59.076 59.212 0.811) 83.646 15.686 ( 0.679 -0.347 3.948) 4.021 15.707 ( 1.423 -1.899 1.641) 2.885 16.821 ( -15.593 36.973 -3.366) 40.268 17.480 ( 19.138 42.812 -1.581) 46.922 17.900 ( 2.022 -5.088 4.985) 7.404 19.147 ( -3.337 7.464 -3.993) 9.099 20.357 ( 2.894 -29.470 3.302) 29.795 20.989 ( 0.111 -1.698 0.043) 1.702 21.068 ( 2.271 -1.062 0.605) 2.579 22.824 ( -14.374 27.369 -0.681) 30.921 25.457 ( 5.141 -17.213 -2.955) 18.206 26.775 ( -0.303 -20.687 1.131) 20.720 27.848 ( 1.379 -8.436 -1.334) 8.652 28.733 ( 23.469 -34.763 7.099) 42.540 30.662 ( -17.329 5.624 -1.211) 18.259 31.714 ( 20.155 -2.909 -2.336) 20.498 ======================= Grid point 241 (92/120) ======================= q-point: ( 0.35 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( -0.000 15.099 4.681) 15.808 3.371 ( -0.000 4.500 -1.518) 4.749 3.730 ( 0.000 -0.979 -0.393) 1.055 4.023 ( -0.000 14.498 -1.866) 14.618 4.455 ( -0.000 4.729 -0.874) 4.809 4.887 ( -0.000 16.488 -6.509) 17.726 5.439 ( -0.000 5.162 13.188) 14.163 6.246 ( -0.000 -7.316 5.146) 8.944 6.974 ( -0.000 7.263 -1.324) 7.382 7.282 ( 0.000 7.016 -4.529) 8.351 8.828 ( 0.000 -43.731 -0.182) 43.732 9.263 ( -0.000 0.178 0.178) 0.252 12.286 ( 0.000 -86.765 0.246) 86.765 14.078 ( -0.000 81.058 -0.561) 81.060 14.853 ( 0.000 -1.227 -0.043) 1.228 15.334 ( -0.000 39.993 -0.944) 40.005 15.694 ( 0.000 -2.770 0.634) 2.842 15.795 ( 0.000 -3.978 -0.497) 4.009 18.046 ( -0.000 -6.734 3.946) 7.805 18.926 ( -0.000 9.170 -3.649) 9.870 20.947 ( 0.000 -3.270 0.799) 3.366 21.032 ( -0.000 0.780 -0.017) 0.780 21.491 ( 0.000 -20.156 1.661) 20.225 22.209 ( -0.000 15.393 -2.035) 15.527 26.100 ( 0.000 -16.356 0.255) 16.358 26.624 ( -0.000 20.458 -1.400) 20.506 29.307 ( 0.000 -13.401 4.362) 14.093 29.547 ( 0.000 -42.683 -1.554) 42.711 30.739 ( -0.000 16.268 0.527) 16.276 31.415 ( 0.000 -10.444 -9.051) 13.821 ======================= Grid point 242 (93/120) ======================= q-point: ( 0.35 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( 1.946 8.106 1.850) 8.539 3.446 ( -1.002 3.731 -2.758) 4.747 3.686 ( -0.793 -2.197 -1.337) 2.691 4.133 ( -9.810 10.106 -0.874) 14.111 4.637 ( 8.823 1.041 -4.142) 9.802 5.174 ( -2.990 13.995 -13.919) 19.964 5.615 ( 2.513 9.731 8.341) 13.061 6.113 ( -2.298 -4.731 7.998) 9.572 6.903 ( -13.970 4.321 -0.400) 14.629 7.431 ( -17.934 -61.952 0.989) 64.503 7.503 ( 7.155 3.609 -2.980) 8.550 9.385 ( 51.087 -33.813 0.122) 61.264 10.959 ( 24.129 -73.461 0.480) 77.323 14.274 ( -57.085 43.300 0.373) 71.650 15.648 ( 0.204 -1.232 1.673) 2.088 15.764 ( 4.304 -4.515 -0.293) 6.245 16.033 ( -8.332 44.049 -0.757) 44.836 16.448 ( 30.085 60.463 -1.159) 67.544 17.928 ( 1.137 -5.785 3.308) 6.760 19.077 ( -1.548 7.145 -3.038) 7.917 20.789 ( -1.548 -15.822 1.814) 16.000 21.068 ( 1.523 -1.256 -0.031) 1.974 21.092 ( -0.583 -10.020 0.421) 10.046 22.389 ( -13.596 18.919 -1.050) 23.321 25.839 ( 6.067 -17.079 -0.824) 18.143 26.958 ( -0.840 2.895 -0.796) 3.118 28.154 ( -19.467 -22.712 1.133) 29.935 29.278 ( 6.698 -25.147 1.109) 26.047 30.633 ( -8.218 -3.147 0.172) 8.802 31.820 ( 30.732 -2.728 -3.169) 31.015 ======================= Grid point 243 (94/120) ======================= q-point: (-0.65 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( -0.841 0.841 -0.943) 1.518 3.478 ( -2.176 2.176 -1.456) 3.405 3.645 ( 1.082 -1.082 -2.173) 2.658 4.125 ( -8.852 8.852 -0.361) 12.524 4.749 ( 4.171 -4.171 -5.541) 8.093 5.288 ( -8.319 8.319 -18.030) 21.529 5.852 ( -2.403 2.403 5.316) 6.310 5.938 ( -1.232 1.232 7.097) 7.308 6.492 ( 26.184 -26.184 3.473) 37.192 6.786 ( -9.694 9.694 2.704) 13.974 7.622 ( 1.683 -1.683 -2.292) 3.304 9.742 ( 68.644 -68.644 0.690) 97.079 10.317 ( 39.781 -39.781 -0.066) 56.259 14.121 ( -57.632 57.632 0.718) 81.507 15.642 ( 0.867 -0.867 2.167) 2.489 15.763 ( 5.018 -5.018 -0.237) 7.101 16.373 ( -33.001 33.001 -1.602) 46.698 17.546 ( -17.014 17.014 -0.622) 24.069 17.877 ( 3.479 -3.479 2.862) 5.693 19.134 ( -4.353 4.353 -2.624) 6.692 20.482 ( 14.246 -14.246 1.491) 20.201 20.996 ( 0.998 -0.998 0.151) 1.419 21.109 ( 2.185 -2.185 0.142) 3.093 22.455 ( -20.908 20.908 -0.075) 29.569 25.690 ( 11.732 -11.732 -2.498) 16.778 26.736 ( 2.851 -2.851 3.113) 5.093 28.012 ( 7.428 -7.428 -2.531) 10.805 28.965 ( 3.377 -3.377 1.173) 4.918 30.530 ( 9.062 -9.062 1.577) 12.913 32.119 ( 15.089 -15.089 -2.194) 21.451 ======================= Grid point 250 (95/120) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 0.000 0.000 -31.509) 31.509 1.900 ( 0.000 0.000 -31.509) 31.509 3.271 ( 0.000 0.000 -52.933) 52.933 3.927 ( -0.000 -0.000 6.535) 6.535 4.022 ( 0.000 0.000 -10.636) 10.636 4.022 ( 0.000 0.000 -10.636) 10.636 5.859 ( -0.000 -0.000 8.327) 8.327 5.859 ( -0.000 -0.000 8.327) 8.327 6.399 ( -0.000 -0.000 2.379) 2.379 6.399 ( -0.000 -0.000 2.379) 2.379 6.755 ( 0.000 0.000 -10.129) 10.129 8.397 ( -0.000 -0.000 1.473) 1.473 8.633 ( -0.000 -0.000 13.170) 13.170 15.872 ( -0.000 -0.000 5.939) 5.939 15.872 ( -0.000 -0.000 5.939) 5.939 17.572 ( 0.000 0.000 -8.886) 8.886 17.938 ( -0.000 -0.000 5.262) 5.262 18.080 ( 0.000 0.000 -0.094) 0.094 18.080 ( 0.000 0.000 -0.094) 0.094 19.016 ( -0.000 -0.000 2.324) 2.324 19.535 ( -0.000 -0.000 3.630) 3.630 20.963 ( 0.000 0.000 -0.095) 0.095 21.068 ( -0.000 -0.000 1.617) 1.617 24.687 ( -0.000 -0.000 2.477) 2.477 24.842 ( 0.000 0.000 -2.915) 2.915 24.842 ( 0.000 0.000 -2.915) 2.915 27.645 ( 0.000 0.000 -0.956) 0.956 27.645 ( 0.000 0.000 -0.956) 0.956 30.723 ( 0.000 0.000 -3.587) 3.587 31.651 ( -0.000 -0.000 0.260) 0.260 ======================= Grid point 254 (96/120) ======================= q-point: (-0.21 -0.21 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( 2.542 2.542 -4.708) 5.923 3.597 ( 0.058 0.058 4.370) 4.370 3.701 ( 7.504 7.504 -13.318) 17.029 3.956 ( 0.414 0.414 -26.133) 26.139 4.096 ( -0.782 -0.782 14.317) 14.360 4.503 ( -4.258 -4.258 19.269) 20.188 6.194 ( 0.545 0.545 -7.132) 7.173 6.274 ( 0.757 0.757 2.917) 3.107 6.566 ( -4.783 -4.783 -22.553) 23.546 6.949 ( 2.128 2.128 20.616) 20.835 8.760 ( 18.733 18.733 -4.393) 26.854 9.282 ( -23.051 -23.051 4.358) 32.889 13.291 ( 25.250 25.250 -0.955) 35.722 13.782 ( -18.484 -18.484 0.705) 26.150 15.266 ( 24.382 24.382 0.073) 34.481 15.722 ( -16.836 -16.836 1.566) 23.861 15.874 ( 2.392 2.392 -6.318) 7.167 16.052 ( -2.112 -2.112 6.318) 6.988 18.390 ( -1.871 -1.871 -9.339) 9.707 18.536 ( 1.344 1.344 8.999) 9.197 21.138 ( -0.117 -0.117 -1.261) 1.272 21.153 ( 0.980 0.980 1.245) 1.863 21.227 ( 3.767 3.767 0.210) 5.332 21.312 ( -4.609 -4.609 -0.082) 6.519 25.920 ( 2.008 2.008 -6.977) 7.533 26.284 ( -20.288 -20.288 7.245) 29.593 27.936 ( 0.820 0.820 -10.354) 10.419 28.170 ( 0.474 0.474 12.274) 12.292 32.608 ( 3.929 3.929 -7.241) 9.128 32.723 ( 8.031 8.031 9.190) 14.610 ======================= Grid point 259 (97/120) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( -0.000 23.102 0.000) 23.102 3.295 ( -0.000 2.448 0.000) 2.448 3.686 ( -0.000 21.378 0.000) 21.378 3.729 ( -0.000 1.064 0.000) 1.064 4.288 ( -0.000 13.241 0.000) 13.241 4.606 ( -0.000 14.998 0.000) 14.998 5.197 ( -0.000 2.860 0.000) 2.860 6.357 ( 0.000 -6.553 -0.000) 6.553 6.823 ( -0.000 9.028 0.000) 9.028 7.143 ( -0.000 11.580 0.000) 11.580 8.805 ( -0.000 39.903 0.000) 39.903 9.333 ( 0.000 -2.691 -0.000) 2.691 12.490 ( -0.000 78.649 0.000) 78.649 14.042 ( 0.000 -87.817 -0.000) 87.817 14.862 ( -0.000 3.343 0.000) 3.343 15.212 ( 0.000 -30.896 -0.000) 30.896 15.762 ( 0.000 -4.293 -0.000) 4.293 15.887 ( 0.000 -4.275 -0.000) 4.275 18.130 ( 0.000 -5.936 -0.000) 5.936 18.767 ( -0.000 10.481 0.000) 10.481 21.002 ( 0.000 -3.095 -0.000) 3.095 21.013 ( -0.000 1.208 0.000) 1.208 21.852 ( 0.000 -18.469 -0.000) 18.469 21.907 ( -0.000 18.282 0.000) 18.282 26.177 ( -0.000 24.650 0.000) 24.650 26.406 ( 0.000 -14.739 -0.000) 14.739 29.227 ( -0.000 19.739 0.000) 19.739 30.342 ( 0.000 -34.955 -0.000) 34.955 30.549 ( -0.000 0.802 0.000) 0.802 31.779 ( 0.000 -13.714 -0.000) 13.714 ======================= Grid point 260 (98/120) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( 3.810 15.551 0.000) 16.011 3.356 ( -3.036 6.103 0.000) 6.817 3.727 ( -0.556 -0.627 -0.000) 0.838 3.887 ( -11.440 15.214 0.000) 19.035 4.620 ( 11.507 4.628 -0.000) 12.403 4.939 ( -1.220 18.280 0.000) 18.320 5.321 ( 1.515 8.687 0.000) 8.818 6.199 ( 0.375 -9.515 -0.000) 9.522 6.821 ( -13.039 4.958 0.000) 13.950 7.427 ( 6.973 7.785 0.000) 10.452 8.659 ( -10.367 -57.440 -0.000) 58.368 9.477 ( 14.391 23.863 0.000) 27.866 12.476 ( 17.092 -74.061 -0.000) 76.008 13.644 ( -26.517 28.001 0.000) 38.565 15.243 ( 5.011 30.848 0.000) 31.252 15.358 ( 19.868 39.047 0.000) 43.811 15.667 ( -1.099 -2.141 -0.000) 2.407 15.872 ( 6.080 -5.297 -0.000) 8.064 18.010 ( 0.259 -5.913 -0.000) 5.918 18.955 ( -0.645 8.505 0.000) 8.529 20.933 ( -0.164 -4.039 -0.000) 4.043 21.058 ( 2.286 1.110 -0.000) 2.541 21.417 ( -5.353 -18.847 -0.000) 19.592 22.068 ( -14.607 15.694 0.000) 21.440 26.158 ( 5.072 -13.350 -0.000) 14.281 26.741 ( 7.825 16.415 0.000) 18.184 28.658 ( -35.905 -26.502 0.000) 44.627 29.546 ( -25.761 -0.872 0.000) 25.775 30.827 ( 23.533 -16.531 -0.000) 28.759 31.944 ( 30.671 -5.682 -0.000) 31.193 ======================= Grid point 261 (99/120) ======================= q-point: ( 0.22 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( 1.790 6.871 0.000) 7.100 3.390 ( -6.021 6.177 0.000) 8.626 3.698 ( 0.319 -1.474 -0.000) 1.508 3.923 ( -10.781 11.321 0.000) 15.633 4.855 ( 7.383 -0.601 -0.000) 7.407 5.203 ( -7.513 15.250 0.000) 17.001 5.594 ( 3.583 12.040 0.000) 12.562 5.983 ( -2.864 -9.815 -0.000) 10.224 6.627 ( -12.132 4.598 0.000) 12.974 7.317 ( 8.936 -55.527 -0.000) 56.241 7.644 ( 3.232 2.758 -0.000) 4.249 10.394 ( 44.778 6.176 -0.000) 45.202 11.504 ( 22.054 -70.023 -0.000) 73.414 13.325 ( -25.806 12.488 0.000) 28.669 15.639 ( 0.701 -0.898 -0.000) 1.139 15.643 ( -28.395 39.271 0.000) 48.461 15.888 ( 7.043 -6.533 -0.000) 9.606 16.887 ( 8.038 46.839 0.000) 47.524 17.926 ( 1.985 -4.336 -0.000) 4.768 19.063 ( -2.811 5.672 0.000) 6.331 20.784 ( 3.706 -14.286 -0.000) 14.759 21.048 ( -1.235 -5.679 -0.000) 5.812 21.137 ( 2.943 -0.824 -0.000) 3.056 22.065 ( -17.990 18.031 0.000) 25.470 25.983 ( 6.152 -15.193 -0.000) 16.392 26.789 ( -12.854 -3.279 0.000) 13.265 28.090 ( 9.934 2.340 -0.000) 10.206 28.919 ( -33.857 2.160 0.000) 33.926 30.919 ( 29.468 -26.944 -0.000) 39.929 32.379 ( 21.986 -8.790 -0.000) 23.677 ======================= Grid point 268 (100/120) ======================= q-point: (-0.34 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 0.000 -16.605 -22.904) 28.290 2.713 ( 0.000 -18.543 -22.443) 29.112 3.774 ( -0.000 2.544 5.512) 6.071 4.178 ( 0.000 2.370 -25.354) 25.464 4.242 ( 0.000 -2.025 -9.292) 9.510 4.310 ( 0.000 -4.225 -28.412) 28.724 5.860 ( 0.000 -13.404 6.362) 14.837 5.990 ( 0.000 -22.939 3.738) 23.242 6.366 ( -0.000 -7.179 6.213) 9.494 6.508 ( 0.000 -23.495 5.835) 24.209 6.970 ( 0.000 -2.685 -7.701) 8.155 8.137 ( -0.000 18.723 12.653) 22.597 8.684 ( 0.000 -30.980 1.734) 31.029 15.756 ( -0.000 0.309 5.035) 5.044 15.757 ( -0.000 0.228 5.431) 5.435 17.318 ( -0.000 54.445 0.535) 54.447 17.497 ( -0.000 24.084 -6.507) 24.947 17.820 ( -0.000 20.066 -0.196) 20.066 17.894 ( -0.000 1.492 3.852) 4.131 19.324 ( -0.000 9.160 -1.014) 9.215 19.635 ( 0.000 -41.242 3.669) 41.404 20.969 ( 0.000 -0.469 -0.090) 0.477 21.046 ( -0.000 -0.745 1.379) 1.567 23.711 ( -0.000 46.806 -0.841) 46.813 25.056 ( 0.000 -13.945 -2.056) 14.096 25.912 ( 0.000 -54.147 -0.610) 54.150 27.673 ( 0.000 -2.042 -1.122) 2.330 27.957 ( 0.000 -27.790 6.303) 28.496 30.819 ( 0.000 -2.179 -4.099) 4.642 31.584 ( -0.000 6.256 0.186) 6.258 ======================= Grid point 287 (101/120) ======================= q-point: (-0.47 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.208 ( 0.000 -4.825 -7.811) 9.181 3.286 ( 0.000 -6.152 -11.657) 13.181 3.654 ( -0.000 0.476 1.842) 1.903 4.333 ( 0.000 5.283 -6.854) 8.654 4.431 ( 0.000 -1.048 -6.393) 6.478 4.944 ( 0.000 4.325 -29.227) 29.545 5.883 ( -0.000 2.917 6.830) 7.427 6.247 ( -0.000 -5.995 4.555) 7.529 6.740 ( 0.000 -43.136 3.619) 43.288 7.113 ( 0.000 -1.395 -3.115) 3.413 7.378 ( 0.000 -62.310 0.766) 62.315 7.591 ( -0.000 7.305 9.006) 11.596 9.507 ( 0.000 -52.980 1.133) 52.992 15.669 ( -0.000 -0.197 3.454) 3.460 15.692 ( -0.000 -1.501 2.511) 2.925 16.192 ( -0.000 55.085 0.440) 55.087 16.826 ( -0.000 49.279 0.222) 49.279 17.182 ( -0.000 45.371 -5.034) 45.649 17.879 ( -0.000 -5.464 4.829) 7.292 19.181 ( -0.000 8.405 -3.310) 9.033 20.344 ( 0.000 -34.890 3.712) 35.087 20.989 ( 0.000 -1.890 -0.063) 1.891 21.041 ( -0.000 -0.692 0.766) 1.032 22.972 ( -0.000 30.318 -1.811) 30.372 25.410 ( 0.000 -17.308 -1.528) 17.376 26.789 ( 0.000 -25.141 -2.228) 25.240 27.890 ( 0.000 -23.890 -0.346) 23.893 28.395 ( 0.000 -31.019 8.856) 32.258 30.972 ( 0.000 -5.109 -4.704) 6.945 31.397 ( -0.000 12.330 0.013) 12.330 ======================= Grid point 288 (102/120) ======================= q-point: (-0.47 -0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 3.971 -3.971 -18.285) 19.128 3.250 ( 8.117 -8.117 -12.416) 16.909 3.661 ( -1.181 1.181 3.966) 4.303 4.316 ( -3.358 3.358 -5.445) 7.225 4.476 ( 2.735 -2.735 -8.835) 9.644 5.004 ( -3.802 3.802 -34.480) 34.897 5.703 ( 7.386 -7.386 4.639) 11.429 6.081 ( 2.752 -2.752 1.460) 4.157 6.217 ( 1.425 -1.425 9.015) 9.237 6.960 ( 39.417 -39.417 0.000) 55.744 7.135 ( 15.929 -15.929 0.158) 22.528 7.767 ( -6.855 6.855 13.807) 16.871 8.935 ( 27.614 -27.614 0.620) 39.057 15.673 ( 0.783 -0.783 2.984) 3.183 15.674 ( 0.576 -0.576 4.264) 4.341 16.524 ( -55.995 55.995 0.743) 79.192 17.412 ( -21.218 21.218 -4.745) 30.379 17.817 ( 2.774 -2.774 4.152) 5.712 18.004 ( -6.845 6.845 -1.589) 9.809 19.276 ( -5.053 5.053 -1.090) 7.229 19.802 ( 22.727 -22.727 2.706) 32.254 20.972 ( 0.324 -0.324 -0.009) 0.458 21.040 ( 1.465 -1.465 0.922) 2.268 23.402 ( -27.755 27.755 0.105) 39.251 25.170 ( 9.949 -9.949 -3.175) 14.424 26.266 ( 26.790 -26.790 0.180) 37.887 27.753 ( 3.486 -3.486 -1.610) 5.187 28.107 ( 24.186 -24.186 5.009) 34.569 30.806 ( -7.439 7.439 -2.647) 10.848 31.635 ( 4.420 -4.420 -0.749) 6.295 ======================= Grid point 305 (103/120) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.175 ( -0.000 9.178 1.807) 9.355 3.454 ( 0.000 2.970 -4.046) 5.019 3.696 ( 0.000 -2.353 -1.011) 2.561 4.267 ( -0.000 10.208 -2.648) 10.546 4.512 ( 0.000 1.548 -2.486) 2.928 5.203 ( 0.000 14.681 -14.882) 20.904 5.590 ( -0.000 9.386 8.136) 12.422 6.135 ( -0.000 -3.072 9.062) 9.568 7.093 ( -0.000 4.461 -1.744) 4.789 7.384 ( -0.000 3.634 -1.607) 3.973 7.784 ( 0.000 -57.433 0.820) 57.438 8.697 ( 0.000 -55.066 0.299) 55.067 10.709 ( 0.000 -70.379 0.540) 70.381 15.230 ( -0.000 37.188 -0.090) 37.188 15.603 ( -0.000 69.981 0.427) 69.982 15.649 ( -0.000 -1.723 1.413) 2.228 15.720 ( 0.000 -2.808 0.476) 2.849 16.274 ( -0.000 51.397 -2.314) 51.449 17.916 ( -0.000 -6.180 3.226) 6.972 19.092 ( -0.000 7.579 -2.932) 8.127 20.812 ( 0.000 -15.105 2.002) 15.237 21.040 ( -0.000 -0.025 0.197) 0.199 21.110 ( 0.000 -13.881 0.431) 13.887 22.535 ( -0.000 18.632 -1.554) 18.697 25.772 ( 0.000 -16.786 -0.502) 16.794 26.936 ( -0.000 9.195 -1.870) 9.383 28.651 ( 0.000 -45.970 -0.414) 45.972 28.856 ( 0.000 -28.629 5.185) 29.094 31.097 ( -0.000 17.629 -0.009) 17.629 31.211 ( 0.000 -9.646 -4.865) 10.804 ======================= Grid point 306 (104/120) ======================= q-point: (-0.60 -0.26 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( -0.050 2.520 -2.715) 3.704 3.482 ( 1.257 -0.358 -4.514) 4.699 3.640 ( -0.382 -2.114 -1.186) 2.454 4.296 ( -8.481 6.410 -1.986) 10.815 4.640 ( 6.571 -0.764 -4.528) 8.016 5.412 ( -4.342 10.130 -22.129) 24.722 5.806 ( 2.358 7.525 3.445) 8.605 6.058 ( -6.239 -2.102 7.262) 9.802 6.332 ( -9.473 -42.278 5.136) 43.629 7.007 ( -11.503 5.380 1.924) 12.844 7.541 ( 6.080 0.225 1.481) 6.262 8.294 ( 69.346 -68.976 1.178) 97.816 9.715 ( 21.818 -51.111 0.276) 55.574 15.331 ( -59.791 59.537 0.406) 84.378 15.627 ( 0.537 -0.854 2.107) 2.336 15.684 ( 2.745 -3.405 0.801) 4.447 16.869 ( -14.682 38.218 -1.659) 40.975 17.508 ( 17.883 42.885 -1.211) 46.480 17.826 ( 1.836 -4.346 2.726) 5.449 19.202 ( -2.371 5.391 -1.791) 6.156 20.308 ( 3.330 -28.945 1.761) 29.189 20.988 ( -0.027 -1.701 0.044) 1.702 21.059 ( 2.475 -1.343 0.326) 2.835 22.835 ( -15.462 26.444 -0.428) 30.636 25.502 ( 6.768 -16.561 -1.659) 17.967 26.761 ( -4.481 -20.943 0.445) 21.422 27.871 ( 3.624 -6.874 -0.914) 7.824 28.642 ( 25.029 -35.017 2.805) 43.134 30.683 ( -20.280 6.664 -0.858) 21.364 31.752 ( 21.377 -4.415 -1.478) 21.878 ======================= Grid point 323 (105/120) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( -0.000 16.637 0.000) 16.637 3.385 ( -0.000 5.922 0.000) 5.922 3.734 ( 0.000 -0.616 -0.000) 0.616 4.041 ( -0.000 14.958 0.000) 14.958 4.464 ( -0.000 5.576 0.000) 5.576 4.953 ( -0.000 19.650 0.000) 19.650 5.307 ( -0.000 8.163 0.000) 8.163 6.194 ( 0.000 -9.164 -0.000) 9.164 6.987 ( -0.000 7.368 0.000) 7.368 7.324 ( -0.000 6.468 0.000) 6.468 8.830 ( 0.000 -43.976 -0.000) 43.976 9.261 ( -0.000 0.226 0.000) 0.226 12.284 ( 0.000 -86.960 -0.000) 86.960 14.084 ( -0.000 80.358 0.000) 80.358 14.853 ( 0.000 -1.115 -0.000) 1.115 15.343 ( -0.000 40.641 0.000) 40.641 15.688 ( 0.000 -3.167 -0.000) 3.167 15.800 ( 0.000 -4.440 -0.000) 4.440 18.007 ( 0.000 -6.333 -0.000) 6.333 18.961 ( -0.000 8.978 0.000) 8.978 20.939 ( 0.000 -3.563 -0.000) 3.563 21.032 ( -0.000 0.694 0.000) 0.694 21.475 ( 0.000 -19.960 -0.000) 19.960 22.229 ( -0.000 15.149 0.000) 15.149 26.098 ( 0.000 -15.961 -0.000) 15.961 26.638 ( -0.000 20.815 0.000) 20.815 29.266 ( 0.000 -14.406 -0.000) 14.406 29.562 ( 0.000 -43.333 -0.000) 43.333 30.734 ( -0.000 16.809 0.000) 16.809 31.507 ( 0.000 -13.409 -0.000) 13.409 ======================= Grid point 324 (106/120) ======================= q-point: ( 0.28 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( 1.838 9.613 0.000) 9.787 3.472 ( -2.346 4.846 0.000) 5.384 3.700 ( -0.421 -1.914 -0.000) 1.959 4.141 ( -10.848 10.633 0.000) 15.190 4.677 ( 9.752 1.440 -0.000) 9.858 5.324 ( -4.220 19.957 0.000) 20.398 5.531 ( 2.260 11.853 0.000) 12.066 6.021 ( -0.923 -7.493 -0.000) 7.549 6.907 ( -14.737 3.763 0.000) 15.210 7.421 ( -18.062 -63.444 -0.000) 65.965 7.529 ( 8.048 2.460 -0.000) 8.415 9.384 ( 51.160 -33.991 -0.000) 61.422 10.955 ( 24.189 -73.444 -0.000) 77.325 14.270 ( -57.231 43.167 0.000) 71.685 15.632 ( 0.005 -1.492 -0.000) 1.492 15.768 ( 4.756 -5.093 -0.000) 6.968 16.040 ( -7.337 44.476 0.000) 45.078 16.459 ( 29.052 60.493 0.000) 67.107 17.896 ( 1.067 -5.461 -0.000) 5.564 19.106 ( -1.447 6.683 0.000) 6.838 20.771 ( -1.348 -16.222 -0.000) 16.277 21.068 ( 1.759 -1.092 -0.000) 2.071 21.088 ( -0.661 -9.819 -0.000) 9.841 22.399 ( -13.989 18.653 0.000) 23.316 25.847 ( 6.356 -16.494 -0.000) 17.676 26.966 ( -2.132 2.128 0.000) 3.012 28.143 ( -18.514 -21.668 -0.000) 28.500 29.269 ( 8.568 -26.722 -0.000) 28.062 30.633 ( -10.147 -2.337 0.000) 10.413 31.852 ( 30.733 -3.985 -0.000) 30.990 ======================= Grid point 325 (107/120) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( -2.104 2.104 0.000) 2.976 3.492 ( -3.516 3.516 0.000) 4.972 3.670 ( 1.132 -1.132 -0.000) 1.601 4.129 ( -9.651 9.651 0.000) 13.649 4.802 ( 4.539 -4.539 -0.000) 6.419 5.498 ( -13.464 13.464 0.000) 19.041 5.800 ( -4.770 4.770 0.000) 6.746 5.837 ( 1.521 -1.521 -0.000) 2.151 6.457 ( 28.255 -28.255 -0.000) 39.958 6.757 ( -8.952 8.952 0.000) 12.660 7.642 ( 3.055 -3.055 -0.000) 4.321 9.736 ( 68.834 -68.834 -0.000) 97.346 10.318 ( 39.850 -39.850 -0.000) 56.357 14.114 ( -57.709 57.709 0.000) 81.613 15.621 ( 0.894 -0.894 -0.000) 1.265 15.765 ( 5.559 -5.559 -0.000) 7.862 16.388 ( -33.223 33.223 0.000) 46.985 17.552 ( -17.157 17.157 0.000) 24.263 17.850 ( 3.292 -3.292 -0.000) 4.655 19.159 ( -3.935 3.935 0.000) 5.565 20.467 ( 14.357 -14.357 -0.000) 20.304 20.994 ( 0.954 -0.954 -0.000) 1.350 21.108 ( 2.290 -2.290 -0.000) 3.239 22.456 ( -20.867 20.867 0.000) 29.511 25.714 ( 11.851 -11.851 -0.000) 16.760 26.706 ( 1.949 -1.949 -0.000) 2.756 28.037 ( 7.976 -7.976 -0.000) 11.280 28.954 ( 4.413 -4.413 -0.000) 6.240 30.516 ( 7.877 -7.877 -0.000) 11.139 32.140 ( 15.454 -15.454 -0.000) 21.855 ======================= Grid point 335 (108/120) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 0.000 0.000 -28.354) 28.354 2.477 ( 0.000 0.000 -28.354) 28.354 3.800 ( -0.000 -0.000 6.467) 6.467 4.220 ( 0.000 0.000 -9.706) 9.706 4.220 ( 0.000 0.000 -9.706) 9.706 4.244 ( 0.000 0.000 -48.472) 48.472 5.702 ( -0.000 -0.000 7.789) 7.789 5.702 ( -0.000 -0.000 7.789) 7.789 6.325 ( -0.000 -0.000 5.315) 5.315 6.325 ( -0.000 -0.000 5.315) 5.315 6.940 ( 0.000 0.000 -8.844) 8.844 8.338 ( -0.000 -0.000 17.571) 17.571 8.368 ( -0.000 -0.000 1.478) 1.478 15.759 ( -0.000 -0.000 5.647) 5.647 15.759 ( -0.000 -0.000 5.647) 5.647 17.746 ( 0.000 0.000 -8.959) 8.959 17.839 ( -0.000 -0.000 4.839) 4.839 18.082 ( 0.000 0.000 -0.102) 0.102 18.082 ( 0.000 0.000 -0.102) 0.102 18.971 ( -0.000 -0.000 2.288) 2.288 19.464 ( -0.000 -0.000 3.665) 3.665 20.964 ( 0.000 0.000 -0.095) 0.095 21.037 ( -0.000 -0.000 1.518) 1.518 24.639 ( -0.000 -0.000 2.486) 2.486 24.899 ( 0.000 0.000 -2.954) 2.954 24.899 ( 0.000 0.000 -2.954) 2.954 27.664 ( 0.000 0.000 -1.015) 1.015 27.664 ( 0.000 0.000 -1.015) 1.015 30.796 ( 0.000 0.000 -3.870) 3.870 31.646 ( -0.000 -0.000 0.257) 0.257 ======================= Grid point 353 (109/120) ======================= q-point: (-0.41 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( 0.000 -7.967 -18.004) 19.688 3.106 ( 0.000 -10.713 -17.970) 20.921 3.675 ( -0.000 1.139 4.485) 4.627 4.391 ( 0.000 0.566 -7.367) 7.389 4.404 ( 0.000 -1.524 -7.255) 7.413 5.048 ( 0.000 5.593 -37.360) 37.776 5.765 ( 0.000 -15.930 3.267) 16.261 5.951 ( 0.000 -29.316 -0.190) 29.317 6.220 ( -0.000 -5.909 8.710) 10.525 6.360 ( 0.000 -22.576 9.264) 24.403 7.097 ( 0.000 -0.953 -5.437) 5.520 7.846 ( -0.000 11.118 17.237) 20.512 8.658 ( 0.000 -30.946 1.068) 30.965 15.664 ( -0.000 -0.187 4.107) 4.112 15.670 ( -0.000 -0.741 3.809) 3.881 17.310 ( -0.000 54.743 0.356) 54.744 17.596 ( -0.000 28.425 -3.663) 28.660 17.784 ( -0.000 -1.108 3.233) 3.418 17.887 ( -0.000 20.632 -2.242) 20.753 19.328 ( -0.000 5.360 0.371) 5.373 19.575 ( 0.000 -40.857 2.520) 40.934 20.970 ( 0.000 -0.448 -0.065) 0.453 21.023 ( -0.000 -0.970 1.053) 1.432 23.724 ( -0.000 45.391 -0.568) 45.395 25.095 ( 0.000 -13.207 -1.917) 13.345 25.924 ( 0.000 -54.609 -0.664) 54.613 27.694 ( 0.000 -2.047 -0.970) 2.265 27.878 ( 0.000 -19.194 2.469) 19.352 30.893 ( 0.000 -2.723 -3.548) 4.473 31.581 ( -0.000 6.134 0.141) 6.135 ======================= Grid point 371 (110/120) ======================= q-point: (-0.54 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.302 ( 0.000 3.756 -2.331) 4.421 3.462 ( 0.000 -2.309 -6.450) 6.851 3.646 ( 0.000 -2.349 -0.680) 2.445 4.429 ( 0.000 6.008 -3.272) 6.841 4.526 ( 0.000 -0.030 -3.456) 3.456 5.458 ( 0.000 11.281 -23.530) 26.094 5.782 ( -0.000 8.905 3.615) 9.611 6.123 ( -0.000 0.702 8.691) 8.719 6.673 ( 0.000 -50.317 2.895) 50.401 7.161 ( 0.000 1.495 -1.768) 2.315 7.341 ( 0.000 -72.810 1.954) 72.836 7.445 ( -0.000 2.322 6.064) 6.494 9.492 ( 0.000 -52.847 0.478) 52.849 15.619 ( -0.000 -1.011 1.790) 2.056 15.655 ( 0.000 -2.708 1.303) 3.005 16.186 ( -0.000 55.168 0.221) 55.169 16.820 ( -0.000 51.298 0.256) 51.298 17.261 ( -0.000 44.921 -3.023) 45.023 17.807 ( -0.000 -4.708 2.615) 5.385 19.226 ( -0.000 5.806 -1.409) 5.974 20.289 ( 0.000 -33.868 1.940) 33.924 20.991 ( 0.000 -1.919 -0.043) 1.919 21.030 ( 0.000 -0.975 0.424) 1.063 22.999 ( -0.000 29.431 -0.984) 29.448 25.434 ( 0.000 -17.028 -0.902) 17.052 26.825 ( 0.000 -26.889 -1.343) 26.923 27.896 ( 0.000 -23.104 -0.221) 23.105 28.280 ( 0.000 -27.141 3.566) 27.375 31.047 ( 0.000 -6.716 -2.823) 7.285 31.397 ( -0.000 12.239 -0.005) 12.239 ======================= Grid point 372 (111/120) ======================= q-point: (-0.54 -0.32 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.316 ( -0.153 0.153 -8.619) 8.621 3.438 ( 3.581 -3.581 -6.870) 8.535 3.615 ( 0.350 -0.350 0.559) 0.747 4.399 ( -4.690 4.690 -3.043) 7.297 4.601 ( 3.351 -3.351 -4.340) 6.427 5.588 ( -7.251 7.251 -25.203) 27.209 5.653 ( 9.374 -9.374 0.589) 13.270 6.047 ( -0.717 0.717 7.963) 8.027 6.051 ( -1.995 1.995 2.139) 3.541 6.928 ( 60.537 -60.537 2.160) 85.640 7.123 ( -3.352 3.352 1.855) 5.091 7.525 ( 1.455 -1.455 10.073) 10.281 8.926 ( 27.948 -27.948 0.342) 39.527 15.611 ( 0.614 -0.614 2.256) 2.417 15.629 ( 1.778 -1.778 1.563) 2.961 16.513 ( -56.305 56.305 0.394) 79.628 17.481 ( -21.750 21.750 -2.368) 30.850 17.756 ( 2.376 -2.376 2.167) 3.999 18.032 ( -7.022 7.022 -1.169) 9.999 19.287 ( -3.067 3.067 -0.221) 4.343 19.763 ( 22.361 -22.361 1.401) 31.654 20.972 ( 0.257 -0.257 0.019) 0.364 21.026 ( 1.638 -1.638 0.487) 2.367 23.401 ( -27.789 27.789 -0.019) 39.300 25.219 ( 10.466 -10.466 -1.792) 14.909 26.264 ( 25.944 -25.944 0.033) 36.690 27.778 ( 4.117 -4.117 -0.960) 5.902 28.043 ( 21.725 -21.725 1.922) 30.784 30.847 ( -8.488 8.488 -1.527) 12.101 31.648 ( 5.557 -5.557 -0.503) 7.875 ======================= Grid point 389 (112/120) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.156 ( -0.000 10.611 0.000) 10.611 3.494 ( -0.000 4.097 0.000) 4.097 3.706 ( 0.000 -2.091 -0.000) 2.091 4.292 ( -0.000 10.530 0.000) 10.530 4.536 ( -0.000 2.167 0.000) 2.167 5.366 ( -0.000 21.419 0.000) 21.419 5.509 ( -0.000 11.731 0.000) 11.731 6.029 ( 0.000 -6.584 -0.000) 6.584 7.109 ( -0.000 4.861 0.000) 4.861 7.397 ( -0.000 1.013 0.000) 1.013 7.776 ( 0.000 -58.343 -0.000) 58.343 8.694 ( 0.000 -55.321 -0.000) 55.321 10.704 ( 0.000 -70.414 -0.000) 70.414 15.231 ( -0.000 37.220 0.000) 37.220 15.599 ( -0.000 70.432 0.000) 70.432 15.635 ( 0.000 -2.143 -0.000) 2.143 15.715 ( 0.000 -4.063 -0.000) 4.063 16.297 ( -0.000 52.089 0.000) 52.089 17.885 ( 0.000 -5.848 -0.000) 5.848 19.120 ( -0.000 7.022 0.000) 7.022 20.792 ( 0.000 -15.794 -0.000) 15.794 21.038 ( 0.000 -0.141 -0.000) 0.141 21.106 ( 0.000 -13.047 -0.000) 13.047 22.550 ( -0.000 18.385 0.000) 18.385 25.777 ( 0.000 -16.483 -0.000) 16.483 26.955 ( -0.000 9.273 0.000) 9.273 28.655 ( 0.000 -46.382 -0.000) 46.382 28.807 ( 0.000 -28.378 -0.000) 28.378 31.098 ( -0.000 17.685 0.000) 17.685 31.260 ( 0.000 -11.159 -0.000) 11.159 ======================= Grid point 390 (113/120) ======================= q-point: ( 0.33 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.319 ( -0.217 5.109 0.000) 5.113 3.526 ( -0.322 0.470 0.000) 0.570 3.657 ( 0.167 -2.208 -0.000) 2.214 4.315 ( -9.230 6.992 0.000) 11.579 4.683 ( 7.118 -0.779 -0.000) 7.160 5.702 ( -6.740 17.193 0.000) 18.467 5.759 ( 1.494 10.123 0.000) 10.233 5.929 ( -3.144 -1.428 0.000) 3.453 6.283 ( -10.821 -47.702 -0.000) 48.914 6.981 ( -12.895 4.098 0.000) 13.531 7.525 ( 8.456 -2.786 -0.000) 8.903 8.284 ( 69.625 -69.675 -0.000) 98.500 9.713 ( 21.983 -51.043 -0.000) 55.576 15.328 ( -60.122 59.712 0.000) 84.736 15.606 ( 0.542 -1.059 -0.000) 1.190 15.676 ( 3.241 -3.984 -0.000) 5.136 16.885 ( -14.244 38.658 0.000) 41.198 17.521 ( 17.328 42.997 0.000) 46.358 17.799 ( 1.762 -4.163 -0.000) 4.521 19.218 ( -2.023 4.634 0.000) 5.056 20.291 ( 3.464 -28.740 -0.000) 28.948 20.988 ( -0.083 -1.708 -0.000) 1.710 21.055 ( 2.545 -1.440 -0.000) 2.924 22.839 ( -15.824 26.132 0.000) 30.550 25.519 ( 7.335 -16.306 -0.000) 17.880 26.757 ( -5.889 -21.041 -0.000) 21.849 27.880 ( 4.458 -6.392 -0.000) 7.793 28.616 ( 25.447 -35.105 -0.000) 43.358 30.691 ( -21.218 6.949 0.000) 22.327 31.767 ( 21.800 -4.999 -0.000) 22.366 ======================= Grid point 420 (114/120) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 0.000 0.000 -22.573) 22.573 2.970 ( 0.000 0.000 -22.573) 22.573 3.687 ( -0.000 -0.000 5.123) 5.123 4.385 ( 0.000 0.000 -7.304) 7.304 4.385 ( 0.000 0.000 -7.304) 7.304 5.120 ( 0.000 0.000 -42.512) 42.512 5.569 ( -0.000 -0.000 5.923) 5.923 5.569 ( -0.000 -0.000 5.923) 5.923 6.203 ( -0.000 -0.000 7.040) 7.040 6.203 ( -0.000 -0.000 7.040) 7.040 7.085 ( 0.000 0.000 -6.192) 6.192 7.963 ( -0.000 -0.000 21.385) 21.385 8.342 ( -0.000 -0.000 1.188) 1.188 15.662 ( -0.000 -0.000 4.303) 4.303 15.662 ( -0.000 -0.000 4.303) 4.303 17.758 ( -0.000 -0.000 3.555) 3.555 17.903 ( 0.000 0.000 -7.231) 7.231 18.084 ( 0.000 0.000 -0.087) 0.087 18.084 ( 0.000 0.000 -0.087) 0.087 18.931 ( -0.000 -0.000 1.805) 1.805 19.399 ( -0.000 -0.000 2.967) 2.967 20.966 ( 0.000 0.000 -0.077) 0.077 21.011 ( -0.000 -0.000 1.135) 1.135 24.595 ( -0.000 -0.000 2.001) 2.001 24.951 ( 0.000 0.000 -2.397) 2.397 24.951 ( 0.000 0.000 -2.397) 2.397 27.682 ( 0.000 0.000 -0.860) 0.860 27.682 ( 0.000 0.000 -0.860) 0.860 30.866 ( 0.000 0.000 -3.315) 3.315 31.641 ( -0.000 -0.000 0.204) 0.204 ======================= Grid point 440 (115/120) ======================= q-point: (-0.48 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.330 ( 0.000 -0.466 -9.163) 9.175 3.380 ( 0.000 -4.999 -10.155) 11.319 3.615 ( -0.000 -0.705 1.533) 1.687 4.499 ( 0.000 0.996 -3.873) 3.999 4.512 ( 0.000 -1.278 -3.920) 4.123 5.649 ( 0.000 5.342 -23.259) 23.865 5.744 ( 0.000 -21.460 -1.130) 21.490 6.026 ( 0.000 -30.408 -8.434) 31.556 6.048 ( -0.000 -2.067 8.631) 8.875 6.166 ( -0.000 -17.169 10.627) 20.192 7.176 ( 0.000 0.058 -2.721) 2.722 7.506 ( -0.000 2.924 16.841) 17.093 8.642 ( 0.000 -31.081 0.535) 31.086 15.603 ( -0.000 -0.504 2.179) 2.236 15.613 ( -0.000 -1.469 2.024) 2.501 17.305 ( -0.000 54.895 0.182) 54.896 17.641 ( -0.000 31.191 -1.340) 31.220 17.732 ( -0.000 -2.258 1.958) 2.989 17.935 ( -0.000 20.602 -2.256) 20.725 19.318 ( -0.000 3.247 0.509) 3.287 19.539 ( 0.000 -40.594 1.257) 40.613 20.971 ( 0.000 -0.433 -0.032) 0.434 21.007 ( -0.000 -1.090 0.562) 1.226 23.732 ( -0.000 44.355 -0.273) 44.356 25.125 ( 0.000 -12.774 -1.132) 12.824 25.935 ( 0.000 -54.930 -0.437) 54.932 27.709 ( 0.000 -2.078 -0.568) 2.154 27.848 ( 0.000 -15.275 0.826) 15.297 30.949 ( 0.000 -3.176 -2.074) 3.794 31.578 ( -0.000 6.041 0.075) 6.042 ======================= Grid point 458 (116/120) ======================= q-point: ( 0.39 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.320 ( -0.000 6.218 0.000) 6.218 3.525 ( 0.000 -0.899 -0.000) 0.899 3.657 ( 0.000 -2.664 -0.000) 2.664 4.460 ( -0.000 6.334 0.000) 6.334 4.560 ( -0.000 0.308 0.000) 0.308 5.747 ( -0.000 11.591 0.000) 11.591 5.771 ( -0.000 18.373 0.000) 18.373 5.957 ( 0.000 -0.573 -0.000) 0.573 6.643 ( 0.000 -53.096 -0.000) 53.096 7.179 ( -0.000 2.173 0.000) 2.173 7.328 ( 0.000 -74.246 -0.000) 74.246 7.375 ( 0.000 -2.801 -0.000) 2.801 9.487 ( 0.000 -52.829 -0.000) 52.829 15.601 ( 0.000 -1.311 -0.000) 1.311 15.643 ( 0.000 -3.140 -0.000) 3.140 16.184 ( -0.000 55.200 0.000) 55.200 16.818 ( -0.000 51.868 0.000) 51.868 17.291 ( -0.000 44.940 0.000) 44.940 17.781 ( 0.000 -4.468 -0.000) 4.468 19.239 ( -0.000 4.876 0.000) 4.876 20.271 ( 0.000 -33.484 -0.000) 33.484 20.991 ( 0.000 -1.940 -0.000) 1.940 21.025 ( 0.000 -1.070 -0.000) 1.070 23.009 ( -0.000 29.111 0.000) 29.111 25.443 ( 0.000 -16.916 -0.000) 16.916 26.838 ( 0.000 -27.539 -0.000) 27.539 27.898 ( 0.000 -22.811 -0.000) 22.811 28.247 ( 0.000 -25.925 -0.000) 25.925 31.074 ( 0.000 -7.356 -0.000) 7.356 31.397 ( -0.000 12.201 0.000) 12.201 ======================= Grid point 461 (117/120) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.390 ( -2.223 2.223 0.000) 3.143 3.505 ( 1.916 -1.916 -0.000) 2.710 3.620 ( 1.337 -1.337 -0.000) 1.890 4.428 ( -5.129 5.129 0.000) 7.254 4.643 ( 3.474 -3.474 -0.000) 4.913 5.657 ( 11.634 -11.634 -0.000) 16.453 5.897 ( -3.973 3.973 0.000) 5.618 5.958 ( -2.897 2.897 0.000) 4.097 5.985 ( -9.285 9.285 0.000) 13.131 6.906 ( 63.313 -63.313 -0.000) 89.538 7.085 ( -6.590 6.590 0.000) 9.320 7.427 ( 6.753 -6.753 -0.000) 9.551 8.922 ( 28.069 -28.069 -0.000) 39.695 15.590 ( 0.634 -0.634 -0.000) 0.896 15.614 ( 2.136 -2.136 -0.000) 3.020 16.509 ( -56.418 56.418 0.000) 79.788 17.503 ( -21.876 21.876 0.000) 30.937 17.735 ( 2.237 -2.237 -0.000) 3.163 18.044 ( -7.148 7.148 0.000) 10.109 19.289 ( -2.398 2.398 0.000) 3.391 19.749 ( 22.221 -22.221 -0.000) 31.425 20.972 ( 0.229 -0.229 -0.000) 0.324 21.021 ( 1.694 -1.694 -0.000) 2.396 23.402 ( -27.781 27.781 0.000) 39.288 25.236 ( 10.653 -10.653 -0.000) 15.066 26.264 ( 25.666 -25.666 -0.000) 36.298 27.788 ( 4.360 -4.360 -0.000) 6.166 28.026 ( 20.989 -20.989 -0.000) 29.683 30.862 ( -8.866 8.866 0.000) 12.539 31.653 ( 5.994 -5.994 -0.000) 8.477 ======================= Grid point 508 (118/120) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( 0.000 0.000 -13.057) 13.057 3.318 ( 0.000 0.000 -13.057) 13.057 3.610 ( -0.000 -0.000 2.814) 2.814 4.493 ( 0.000 0.000 -3.913) 3.913 4.493 ( 0.000 0.000 -3.913) 3.913 5.483 ( -0.000 -0.000 2.944) 2.944 5.483 ( -0.000 -0.000 2.944) 2.944 5.850 ( 0.000 0.000 -32.335) 32.335 6.075 ( -0.000 -0.000 5.595) 5.595 6.075 ( -0.000 -0.000 5.595) 5.595 7.174 ( 0.000 0.000 -3.097) 3.097 7.539 ( -0.000 -0.000 21.612) 21.612 8.324 ( -0.000 -0.000 0.661) 0.661 15.598 ( -0.000 -0.000 2.296) 2.296 15.598 ( -0.000 -0.000 2.296) 2.296 17.706 ( -0.000 -0.000 1.842) 1.842 18.013 ( 0.000 0.000 -4.028) 4.028 18.085 ( 0.000 0.000 -0.051) 0.051 18.085 ( 0.000 0.000 -0.051) 0.051 18.904 ( -0.000 -0.000 0.989) 0.989 19.354 ( -0.000 -0.000 1.659) 1.659 20.967 ( 0.000 0.000 -0.043) 0.043 20.995 ( -0.000 -0.000 0.593) 0.593 24.565 ( -0.000 -0.000 1.114) 1.114 24.988 ( 0.000 0.000 -1.341) 1.341 24.988 ( 0.000 0.000 -1.341) 1.341 27.695 ( 0.000 0.000 -0.496) 0.496 27.695 ( 0.000 0.000 -0.496) 0.496 30.918 ( 0.000 0.000 -1.924) 1.924 31.638 ( -0.000 -0.000 0.113) 0.113 ======================= Grid point 530 (119/120) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( -0.000 3.236 0.000) 3.236 3.480 ( 0.000 -2.813 -0.000) 2.813 3.607 ( 0.000 -2.145 -0.000) 2.145 4.537 ( -0.000 1.216 0.000) 1.216 4.550 ( 0.000 -1.182 -0.000) 1.182 5.776 ( 0.000 -31.723 -0.000) 31.723 5.919 ( 0.000 -30.408 -0.000) 30.408 5.941 ( -0.000 7.316 0.000) 7.316 5.985 ( -0.000 2.491 0.000) 2.491 6.172 ( 0.000 -9.818 -0.000) 9.818 7.202 ( -0.000 0.391 0.000) 0.391 7.308 ( 0.000 -3.255 -0.000) 3.255 8.637 ( 0.000 -31.163 -0.000) 31.163 15.582 ( 0.000 -0.623 -0.000) 0.623 15.594 ( 0.000 -1.727 -0.000) 1.727 17.303 ( -0.000 54.942 0.000) 54.942 17.654 ( -0.000 32.177 0.000) 32.177 17.712 ( 0.000 -2.406 -0.000) 2.406 17.959 ( -0.000 20.325 0.000) 20.325 19.312 ( -0.000 2.533 0.000) 2.533 19.527 ( 0.000 -40.467 -0.000) 40.467 20.971 ( 0.000 -0.426 -0.000) 0.426 21.001 ( 0.000 -1.125 -0.000) 1.125 23.735 ( -0.000 43.974 0.000) 43.974 25.137 ( 0.000 -12.635 -0.000) 12.635 25.940 ( 0.000 -55.045 -0.000) 55.045 27.715 ( 0.000 -2.096 -0.000) 2.096 27.841 ( 0.000 -14.142 -0.000) 14.142 30.969 ( 0.000 -3.355 -0.000) 3.355 31.578 ( -0.000 6.007 0.000) 6.007 ======================= Grid point 599 (120/120) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.447 ( -0.000 -0.000 0.000) 0.000 3.447 ( -0.000 -0.000 0.000) 0.000 3.583 ( -0.000 -0.000 0.000) 0.000 4.531 ( -0.000 -0.000 0.000) 0.000 4.531 ( -0.000 -0.000 0.000) 0.000 5.455 ( 0.000 0.000 -0.000) 0.000 5.455 ( 0.000 0.000 -0.000) 0.000 6.017 ( -0.000 -0.000 0.000) 0.000 6.017 ( -0.000 -0.000 0.000) 0.000 6.220 ( -0.000 -0.000 0.000) 0.000 7.204 ( -0.000 -0.000 0.000) 0.000 7.271 ( 0.000 0.000 -0.000) 0.000 8.318 ( -0.000 -0.000 0.000) 0.000 15.576 ( -0.000 -0.000 0.000) 0.000 15.576 ( -0.000 -0.000 0.000) 0.000 17.688 ( -0.000 -0.000 0.000) 0.000 18.053 ( -0.000 -0.000 0.000) 0.000 18.086 ( -0.000 -0.000 0.000) 0.000 18.086 ( -0.000 -0.000 0.000) 0.000 18.894 ( -0.000 -0.000 0.000) 0.000 19.338 ( -0.000 -0.000 0.000) 0.000 20.968 ( -0.000 -0.000 0.000) 0.000 20.989 ( -0.000 -0.000 0.000) 0.000 24.554 ( -0.000 -0.000 0.000) 0.000 25.001 ( -0.000 -0.000 0.000) 0.000 25.001 ( -0.000 -0.000 0.000) 0.000 27.700 ( -0.000 -0.000 0.000) 0.000 27.700 ( -0.000 -0.000 0.000) 0.000 30.937 ( -0.000 -0.000 0.000) 0.000 31.637 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/34020 10.0 2540.113 2540.113 6180.439 -0.000 -0.000 -0.000 3/34020 20.0 1318.007 1318.007 1111.160 -0.000 -0.000 -0.000 3/34020 30.0 411.494 411.494 301.304 -0.000 -0.000 -0.000 3/34020 40.0 164.132 164.132 125.960 -0.000 -0.000 -0.000 3/34020 50.0 89.135 89.135 72.782 -0.000 -0.000 -0.000 3/34020 60.0 58.935 58.935 50.531 -0.000 -0.000 -0.000 3/34020 70.0 44.198 44.198 38.904 -0.000 -0.000 -0.000 3/34020 80.0 36.140 36.140 31.832 -0.000 -0.000 -0.000 3/34020 90.0 31.457 31.457 27.061 -0.000 -0.000 -0.000 3/34020 100.0 28.658 28.658 23.604 -0.000 -0.000 -0.000 3/34020 110.0 26.968 26.968 20.971 -0.000 -0.000 -0.000 3/34020 120.0 25.937 25.937 18.890 -0.000 -0.000 -0.000 3/34020 130.0 25.289 25.289 17.200 -0.000 -0.000 -0.000 3/34020 140.0 24.851 24.851 15.797 -0.000 -0.000 -0.000 3/34020 150.0 24.517 24.517 14.612 -0.000 -0.000 -0.000 3/34020 160.0 24.222 24.222 13.596 -0.000 -0.000 -0.000 3/34020 170.0 23.930 23.930 12.715 -0.000 -0.000 -0.000 3/34020 180.0 23.622 23.622 11.944 -0.000 -0.000 -0.000 3/34020 190.0 23.291 23.291 11.262 -0.000 -0.000 -0.000 3/34020 200.0 22.935 22.935 10.655 0.000 -0.000 -0.000 3/34020 210.0 22.556 22.556 10.111 0.000 -0.000 -0.000 3/34020 220.0 22.159 22.159 9.621 0.000 -0.000 -0.000 3/34020 230.0 21.749 21.749 9.176 0.000 -0.000 -0.000 3/34020 240.0 21.328 21.328 8.772 0.000 -0.000 -0.000 3/34020 250.0 20.903 20.903 8.402 0.000 -0.000 -0.000 3/34020 260.0 20.476 20.476 8.062 0.000 -0.000 -0.000 3/34020 270.0 20.051 20.051 7.750 0.000 -0.000 -0.000 3/34020 280.0 19.629 19.629 7.461 0.000 -0.000 -0.000 3/34020 290.0 19.213 19.213 7.193 0.000 -0.000 -0.000 3/34020 300.0 18.805 18.805 6.945 0.000 -0.000 -0.000 3/34020 310.0 18.405 18.405 6.713 0.000 -0.000 -0.000 3/34020 320.0 18.014 18.014 6.496 0.000 -0.000 -0.000 3/34020 330.0 17.634 17.634 6.294 0.000 -0.000 -0.000 3/34020 340.0 17.263 17.263 6.103 0.000 -0.000 -0.000 3/34020 350.0 16.904 16.904 5.925 0.000 -0.000 -0.000 3/34020 360.0 16.554 16.554 5.756 0.000 -0.000 -0.000 3/34020 370.0 16.216 16.216 5.598 0.000 -0.000 -0.000 3/34020 380.0 15.888 15.888 5.448 0.000 -0.000 -0.000 3/34020 390.0 15.570 15.570 5.306 0.000 -0.000 -0.000 3/34020 400.0 15.262 15.262 5.171 0.000 -0.000 -0.000 3/34020 410.0 14.964 14.964 5.043 0.000 -0.000 -0.000 3/34020 420.0 14.676 14.676 4.921 0.000 -0.000 -0.000 3/34020 430.0 14.397 14.397 4.806 0.000 -0.000 -0.000 3/34020 440.0 14.127 14.127 4.695 0.000 -0.000 -0.000 3/34020 450.0 13.866 13.866 4.590 0.000 -0.000 -0.000 3/34020 460.0 13.612 13.612 4.490 0.000 -0.000 -0.000 3/34020 470.0 13.367 13.367 4.393 0.000 -0.000 -0.000 3/34020 480.0 13.130 13.130 4.301 0.000 -0.000 -0.000 3/34020 490.0 12.900 12.900 4.213 0.000 -0.000 -0.000 3/34020 500.0 12.677 12.677 4.129 0.000 -0.000 -0.000 3/34020 510.0 12.462 12.462 4.047 0.000 -0.000 -0.000 3/34020 520.0 12.252 12.252 3.969 0.000 -0.000 -0.000 3/34020 530.0 12.049 12.049 3.894 0.000 -0.000 -0.000 3/34020 540.0 11.853 11.853 3.822 0.000 -0.000 -0.000 3/34020 550.0 11.662 11.662 3.753 0.000 -0.000 -0.000 3/34020 560.0 11.477 11.477 3.686 0.000 -0.000 -0.000 3/34020 570.0 11.297 11.297 3.621 0.000 -0.000 -0.000 3/34020 580.0 11.122 11.122 3.558 0.000 -0.000 -0.000 3/34020 590.0 10.952 10.952 3.498 0.000 -0.000 -0.000 3/34020 600.0 10.787 10.787 3.440 0.000 -0.000 -0.000 3/34020 610.0 10.627 10.627 3.384 0.000 -0.000 -0.000 3/34020 620.0 10.471 10.471 3.329 0.000 -0.000 -0.000 3/34020 630.0 10.320 10.320 3.276 0.000 -0.000 -0.000 3/34020 640.0 10.172 10.172 3.225 0.000 -0.000 -0.000 3/34020 650.0 10.029 10.029 3.176 0.000 -0.000 -0.000 3/34020 660.0 9.889 9.889 3.128 0.000 -0.000 -0.000 3/34020 670.0 9.753 9.753 3.081 0.000 -0.000 -0.000 3/34020 680.0 9.621 9.621 3.036 0.000 -0.000 -0.000 3/34020 690.0 9.492 9.492 2.992 0.000 -0.000 -0.000 3/34020 700.0 9.366 9.366 2.950 0.000 -0.000 -0.000 3/34020 710.0 9.243 9.243 2.908 0.000 -0.000 -0.000 3/34020 720.0 9.124 9.124 2.868 0.000 -0.000 -0.000 3/34020 730.0 9.007 9.007 2.829 0.000 -0.000 -0.000 3/34020 740.0 8.893 8.893 2.791 0.000 -0.000 -0.000 3/34020 750.0 8.782 8.782 2.754 0.000 -0.000 -0.000 3/34020 760.0 8.674 8.674 2.718 0.000 -0.000 -0.000 3/34020 770.0 8.568 8.568 2.683 0.000 -0.000 -0.000 3/34020 780.0 8.464 8.464 2.648 0.000 -0.000 -0.000 3/34020 790.0 8.363 8.363 2.615 0.000 -0.000 -0.000 3/34020 800.0 8.265 8.265 2.582 0.000 -0.000 -0.000 3/34020 810.0 8.168 8.168 2.551 0.000 -0.000 -0.000 3/34020 820.0 8.074 8.074 2.520 0.000 -0.000 -0.000 3/34020 830.0 7.982 7.982 2.489 0.000 -0.000 -0.000 3/34020 840.0 7.892 7.892 2.460 0.000 -0.000 -0.000 3/34020 850.0 7.803 7.803 2.431 0.000 -0.000 -0.000 3/34020 860.0 7.717 7.717 2.403 0.000 -0.000 -0.000 3/34020 870.0 7.633 7.633 2.375 0.000 -0.000 -0.000 3/34020 880.0 7.550 7.550 2.349 0.000 -0.000 -0.000 3/34020 890.0 7.469 7.469 2.322 0.000 -0.000 -0.000 3/34020 900.0 7.390 7.390 2.297 0.000 -0.000 -0.000 3/34020 910.0 7.312 7.312 2.272 0.000 -0.000 -0.000 3/34020 920.0 7.236 7.236 2.247 0.000 -0.000 -0.000 3/34020 930.0 7.161 7.161 2.223 0.000 -0.000 -0.000 3/34020 940.0 7.088 7.088 2.199 0.000 -0.000 -0.000 3/34020 950.0 7.017 7.017 2.176 0.000 -0.000 -0.000 3/34020 960.0 6.947 6.947 2.154 0.000 -0.000 -0.000 3/34020 970.0 6.878 6.878 2.132 0.000 -0.000 -0.000 3/34020 980.0 6.810 6.810 2.110 0.000 -0.000 -0.000 3/34020 990.0 6.744 6.744 2.089 0.000 -0.000 -0.000 3/34020 1000.0 6.679 6.679 2.068 0.000 -0.000 -0.000 3/34020 Thermal conductivity related properties were written into "kappa-m19126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:00:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|