----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:15:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.996269244999999 -6.447625130000001 0.000000000000000 b 1.996269244999999 6.447625130000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.852041820000000 Atomic positions (fractional): *1 Se 0.08345388590577 0.91654611409423 0.25000000000000 78.960 2 Se 0.91654611409423 0.08345388590577 0.75000000000000 78.960 *3 Se 0.64386122634956 0.35613877365044 0.56052691727323 78.960 4 Se 0.35613877365044 0.64386122634956 0.43947308272677 78.960 5 Se 0.64386122634956 0.35613877365044 0.93947308272677 78.960 6 Se 0.35613877365044 0.64386122634956 0.06052691727323 78.960 *7 Pr 0.25198390875584 0.74801609124416 0.75000000000000 140.908 8 Pr 0.74801609124416 0.25198390875584 0.25000000000000 140.908 *9 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 10 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.992538489999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.895250260000003 0.000000000000000 c 0.000000000000000 0.000000000000000 9.852041820000000 Atomic positions (fractional): *1 Se 0.50000000000000 0.41654611409423 0.25000000000000 78.960 > 1 2 Se 0.00000000000000 0.08345388590577 0.75000000000000 78.960 > 2 *3 Se 0.00000000000000 0.35613877365044 0.56052691727323 78.960 > 3 4 Se 0.50000000000000 0.14386122634956 0.43947308272677 78.960 > 4 5 Se 0.00000000000000 0.35613877365044 0.93947308272677 78.960 > 5 6 Se 0.50000000000000 0.14386122634956 0.06052691727323 78.960 > 6 7 Se 0.00000000000000 0.91654611409423 0.25000000000000 78.960 > 1 8 Se 0.50000000000000 0.58345388590577 0.75000000000000 78.960 > 2 9 Se 0.50000000000000 0.85613877365044 0.56052691727323 78.960 > 3 10 Se 0.00000000000000 0.64386122634956 0.43947308272677 78.960 > 4 11 Se 0.50000000000000 0.85613877365044 0.93947308272677 78.960 > 5 12 Se 0.00000000000000 0.64386122634956 0.06052691727323 78.960 > 6 *13 Pr 0.50000000000000 0.24801609124416 0.75000000000000 140.908 > 7 14 Pr 0.00000000000000 0.25198390875584 0.25000000000000 140.908 > 8 15 Pr 0.00000000000000 0.74801609124416 0.75000000000000 140.908 > 7 16 Pr 0.50000000000000 0.75198390875584 0.25000000000000 140.908 > 8 *17 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 9 18 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 10 19 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 9 20 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.977615469999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.895250260000003 0.000000000000000 c 0.000000000000000 0.000000000000000 19.704083640000000 Atomic positions (fractional): *1 Se 0.16666666666667 0.41654611409423 0.12500000000000 78.960 > 1 2 Se 0.50000000000000 0.41654611409423 0.12500000000000 78.960 > 1 3 Se 0.83333333333333 0.41654611409423 0.12500000000000 78.960 > 1 4 Se 0.16666666666667 0.41654611409423 0.62500000000000 78.960 > 1 5 Se 0.50000000000000 0.41654611409423 0.62500000000000 78.960 > 1 6 Se 0.83333333333333 0.41654611409423 0.62500000000000 78.960 > 1 7 Se 0.00000000000000 0.08345388590577 0.37500000000000 78.960 > 2 8 Se 0.33333333333333 0.08345388590577 0.37500000000000 78.960 > 2 9 Se 0.66666666666667 0.08345388590577 0.37500000000000 78.960 > 2 10 Se 0.00000000000000 0.08345388590577 0.87500000000000 78.960 > 2 11 Se 0.33333333333333 0.08345388590577 0.87500000000000 78.960 > 2 12 Se 0.66666666666667 0.08345388590577 0.87500000000000 78.960 > 2 *13 Se 0.00000000000000 0.35613877365044 0.28026345863661 78.960 > 3 14 Se 0.33333333333333 0.35613877365044 0.28026345863661 78.960 > 3 15 Se 0.66666666666667 0.35613877365044 0.28026345863661 78.960 > 3 16 Se 0.00000000000000 0.35613877365044 0.78026345863661 78.960 > 3 17 Se 0.33333333333333 0.35613877365044 0.78026345863661 78.960 > 3 18 Se 0.66666666666667 0.35613877365044 0.78026345863661 78.960 > 3 19 Se 0.16666666666667 0.14386122634956 0.21973654136339 78.960 > 4 20 Se 0.50000000000000 0.14386122634956 0.21973654136339 78.960 > 4 21 Se 0.83333333333333 0.14386122634956 0.21973654136339 78.960 > 4 22 Se 0.16666666666667 0.14386122634956 0.71973654136339 78.960 > 4 23 Se 0.50000000000000 0.14386122634956 0.71973654136339 78.960 > 4 24 Se 0.83333333333333 0.14386122634956 0.71973654136339 78.960 > 4 25 Se 0.00000000000000 0.35613877365044 0.46973654136339 78.960 > 5 26 Se 0.33333333333333 0.35613877365044 0.46973654136339 78.960 > 5 27 Se 0.66666666666667 0.35613877365044 0.46973654136339 78.960 > 5 28 Se 0.00000000000000 0.35613877365044 0.96973654136339 78.960 > 5 29 Se 0.33333333333333 0.35613877365044 0.96973654136339 78.960 > 5 30 Se 0.66666666666667 0.35613877365044 0.96973654136339 78.960 > 5 31 Se 0.16666666666667 0.14386122634956 0.03026345863661 78.960 > 6 32 Se 0.50000000000000 0.14386122634956 0.03026345863661 78.960 > 6 33 Se 0.83333333333333 0.14386122634956 0.03026345863661 78.960 > 6 34 Se 0.16666666666667 0.14386122634956 0.53026345863661 78.960 > 6 35 Se 0.50000000000000 0.14386122634956 0.53026345863661 78.960 > 6 36 Se 0.83333333333333 0.14386122634956 0.53026345863661 78.960 > 6 37 Se 0.00000000000000 0.91654611409423 0.12500000000000 78.960 > 1 38 Se 0.33333333333333 0.91654611409423 0.12500000000000 78.960 > 1 39 Se 0.66666666666667 0.91654611409423 0.12500000000000 78.960 > 1 40 Se 0.00000000000000 0.91654611409423 0.62500000000000 78.960 > 1 41 Se 0.33333333333333 0.91654611409423 0.62500000000000 78.960 > 1 42 Se 0.66666666666667 0.91654611409423 0.62500000000000 78.960 > 1 43 Se 0.16666666666667 0.58345388590577 0.37500000000000 78.960 > 2 44 Se 0.50000000000000 0.58345388590577 0.37500000000000 78.960 > 2 45 Se 0.83333333333333 0.58345388590577 0.37500000000000 78.960 > 2 46 Se 0.16666666666667 0.58345388590577 0.87500000000000 78.960 > 2 47 Se 0.50000000000000 0.58345388590577 0.87500000000000 78.960 > 2 48 Se 0.83333333333333 0.58345388590577 0.87500000000000 78.960 > 2 49 Se 0.16666666666667 0.85613877365044 0.28026345863661 78.960 > 3 50 Se 0.50000000000000 0.85613877365044 0.28026345863661 78.960 > 3 51 Se 0.83333333333333 0.85613877365044 0.28026345863661 78.960 > 3 52 Se 0.16666666666667 0.85613877365044 0.78026345863661 78.960 > 3 53 Se 0.50000000000000 0.85613877365044 0.78026345863661 78.960 > 3 54 Se 0.83333333333333 0.85613877365044 0.78026345863661 78.960 > 3 55 Se 0.00000000000000 0.64386122634956 0.21973654136339 78.960 > 4 56 Se 0.33333333333333 0.64386122634956 0.21973654136339 78.960 > 4 57 Se 0.66666666666667 0.64386122634956 0.21973654136339 78.960 > 4 58 Se 0.00000000000000 0.64386122634956 0.71973654136339 78.960 > 4 59 Se 0.33333333333333 0.64386122634956 0.71973654136339 78.960 > 4 60 Se 0.66666666666667 0.64386122634956 0.71973654136339 78.960 > 4 61 Se 0.16666666666667 0.85613877365044 0.46973654136339 78.960 > 5 62 Se 0.50000000000000 0.85613877365044 0.46973654136339 78.960 > 5 63 Se 0.83333333333333 0.85613877365044 0.46973654136339 78.960 > 5 64 Se 0.16666666666667 0.85613877365044 0.96973654136339 78.960 > 5 65 Se 0.50000000000000 0.85613877365044 0.96973654136339 78.960 > 5 66 Se 0.83333333333333 0.85613877365044 0.96973654136339 78.960 > 5 67 Se 0.00000000000000 0.64386122634956 0.03026345863661 78.960 > 6 68 Se 0.33333333333333 0.64386122634956 0.03026345863661 78.960 > 6 69 Se 0.66666666666667 0.64386122634956 0.03026345863661 78.960 > 6 70 Se 0.00000000000000 0.64386122634956 0.53026345863661 78.960 > 6 71 Se 0.33333333333333 0.64386122634956 0.53026345863661 78.960 > 6 72 Se 0.66666666666667 0.64386122634956 0.53026345863661 78.960 > 6 *73 Pr 0.16666666666667 0.24801609124416 0.37500000000000 140.908 > 7 74 Pr 0.50000000000000 0.24801609124416 0.37500000000000 140.908 > 7 75 Pr 0.83333333333333 0.24801609124416 0.37500000000000 140.908 > 7 76 Pr 0.16666666666667 0.24801609124416 0.87500000000000 140.908 > 7 77 Pr 0.50000000000000 0.24801609124416 0.87500000000000 140.908 > 7 78 Pr 0.83333333333333 0.24801609124416 0.87500000000000 140.908 > 7 79 Pr 0.00000000000000 0.25198390875584 0.12500000000000 140.908 > 8 80 Pr 0.33333333333333 0.25198390875584 0.12500000000000 140.908 > 8 81 Pr 0.66666666666667 0.25198390875584 0.12500000000000 140.908 > 8 82 Pr 0.00000000000000 0.25198390875584 0.62500000000000 140.908 > 8 83 Pr 0.33333333333333 0.25198390875584 0.62500000000000 140.908 > 8 84 Pr 0.66666666666667 0.25198390875584 0.62500000000000 140.908 > 8 85 Pr 0.00000000000000 0.74801609124416 0.37500000000000 140.908 > 7 86 Pr 0.33333333333333 0.74801609124416 0.37500000000000 140.908 > 7 87 Pr 0.66666666666667 0.74801609124416 0.37500000000000 140.908 > 7 88 Pr 0.00000000000000 0.74801609124416 0.87500000000000 140.908 > 7 89 Pr 0.33333333333333 0.74801609124416 0.87500000000000 140.908 > 7 90 Pr 0.66666666666667 0.74801609124416 0.87500000000000 140.908 > 7 91 Pr 0.16666666666667 0.75198390875584 0.12500000000000 140.908 > 8 92 Pr 0.50000000000000 0.75198390875584 0.12500000000000 140.908 > 8 93 Pr 0.83333333333333 0.75198390875584 0.12500000000000 140.908 > 8 94 Pr 0.16666666666667 0.75198390875584 0.62500000000000 140.908 > 8 95 Pr 0.50000000000000 0.75198390875584 0.62500000000000 140.908 > 8 96 Pr 0.83333333333333 0.75198390875584 0.62500000000000 140.908 > 8 *97 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 9 98 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 9 99 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 9 100 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 9 101 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 9 102 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 9 103 Lu 0.00000000000000 0.00000000000000 0.25000000000000 174.967 > 10 104 Lu 0.33333333333333 0.00000000000000 0.25000000000000 174.967 > 10 105 Lu 0.66666666666667 0.00000000000000 0.25000000000000 174.967 > 10 106 Lu 0.00000000000000 0.00000000000000 0.75000000000000 174.967 > 10 107 Lu 0.33333333333333 0.00000000000000 0.75000000000000 174.967 > 10 108 Lu 0.66666666666667 0.00000000000000 0.75000000000000 174.967 > 10 109 Lu 0.16666666666667 0.50000000000000 0.00000000000000 174.967 > 9 110 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 9 111 Lu 0.83333333333333 0.50000000000000 0.00000000000000 174.967 > 9 112 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 9 113 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 9 114 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 9 115 Lu 0.16666666666667 0.50000000000000 0.25000000000000 174.967 > 10 116 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 10 117 Lu 0.83333333333333 0.50000000000000 0.25000000000000 174.967 > 10 118 Lu 0.16666666666667 0.50000000000000 0.75000000000000 174.967 > 10 119 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 10 120 Lu 0.83333333333333 0.50000000000000 0.75000000000000 174.967 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.4569690 0.0000000 0.0000000 0.0000000 8.8817460 0.0000000 0.0000000 0.0000000 9.3250904 -------------------------- Born effective charges -------------------------- 1 Se -2.2007877 0.0000000 0.0000000 0.0000000 -2.7426621 0.0000000 0.0000000 0.0000000 -3.1669045 2 Se -2.2007877 0.0000000 0.0000000 0.0000000 -2.7426621 0.0000000 0.0000000 0.0000000 -3.1669045 3 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 0.5179288 0.0000000 0.8603562 -2.2744852 4 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 0.5179288 0.0000000 0.8603562 -2.2744852 5 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 -0.5179288 0.0000000 -0.8603562 -2.2744852 6 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 -0.5179288 0.0000000 -0.8603562 -2.2744852 7 Pr 4.6949783 0.0000000 0.0000000 0.0000000 3.7629210 0.0000000 0.0000000 0.0000000 3.8976836 8 Pr 4.6949783 0.0000000 0.0000000 0.0000000 3.7629210 0.0000000 0.0000000 0.0000000 3.8976836 9 Lu 4.6229906 0.0000000 0.0000000 0.0000000 4.1052155 -0.8649278 0.0000000 -0.2004046 3.8181913 10 Lu 4.6229906 0.0000000 0.0000000 0.0000000 4.1052155 0.8649278 0.0000000 0.2004046 3.8181913 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 6798/6798 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 106 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (804, 788), data: False |-- (90, 90), data: True |-- (106, 106), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (188, 184), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.812 Solver_block: 160 / 160 - Time: 0.523 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.349 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 6798/6798 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 804 Number of blocks in projector: 804 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 106 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (804, 788), data: False |-- (90, 90), data: True |-- (106, 106), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (140, 136), data: True |-- (188, 184), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:15:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:15:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.996269244999999 -6.447625130000001 0.000000000000000 b 1.996269244999999 6.447625130000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.852041820000000 Atomic positions (fractional): 1 Se 0.08345388590577 0.91654611409423 0.25000000000000 78.960 2 Se 0.91654611409423 0.08345388590577 0.75000000000000 78.960 3 Se 0.64386122634956 0.35613877365044 0.56052691727323 78.960 4 Se 0.35613877365044 0.64386122634956 0.43947308272677 78.960 5 Se 0.64386122634956 0.35613877365044 0.93947308272677 78.960 6 Se 0.35613877365044 0.64386122634956 0.06052691727323 78.960 7 Pr 0.25198390875584 0.74801609124416 0.75000000000000 140.908 8 Pr 0.74801609124416 0.25198390875584 0.25000000000000 140.908 9 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 10 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.977615469999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.895250260000003 0.000000000000000 c 0.000000000000000 0.000000000000000 19.704083640000000 Atomic positions (fractional): 1 Se 0.16666666666667 0.41654611409423 0.12500000000000 78.960 > 1 2 Se 0.50000000000000 0.41654611409423 0.12500000000000 78.960 > 1 3 Se 0.83333333333333 0.41654611409423 0.12500000000000 78.960 > 1 4 Se 0.16666666666667 0.41654611409423 0.62500000000000 78.960 > 1 5 Se 0.50000000000000 0.41654611409423 0.62500000000000 78.960 > 1 6 Se 0.83333333333333 0.41654611409423 0.62500000000000 78.960 > 1 7 Se 0.00000000000000 0.08345388590577 0.37500000000000 78.960 > 7 8 Se 0.33333333333333 0.08345388590577 0.37500000000000 78.960 > 7 9 Se 0.66666666666667 0.08345388590577 0.37500000000000 78.960 > 7 10 Se 0.00000000000000 0.08345388590577 0.87500000000000 78.960 > 7 11 Se 0.33333333333333 0.08345388590577 0.87500000000000 78.960 > 7 12 Se 0.66666666666667 0.08345388590577 0.87500000000000 78.960 > 7 13 Se 0.00000000000000 0.35613877365044 0.28026345863661 78.960 > 13 14 Se 0.33333333333333 0.35613877365044 0.28026345863661 78.960 > 13 15 Se 0.66666666666667 0.35613877365044 0.28026345863661 78.960 > 13 16 Se 0.00000000000000 0.35613877365044 0.78026345863661 78.960 > 13 17 Se 0.33333333333333 0.35613877365044 0.78026345863661 78.960 > 13 18 Se 0.66666666666667 0.35613877365044 0.78026345863661 78.960 > 13 19 Se 0.16666666666667 0.14386122634956 0.21973654136339 78.960 > 19 20 Se 0.50000000000000 0.14386122634956 0.21973654136339 78.960 > 19 21 Se 0.83333333333333 0.14386122634956 0.21973654136339 78.960 > 19 22 Se 0.16666666666667 0.14386122634956 0.71973654136339 78.960 > 19 23 Se 0.50000000000000 0.14386122634956 0.71973654136339 78.960 > 19 24 Se 0.83333333333333 0.14386122634956 0.71973654136339 78.960 > 19 25 Se 0.00000000000000 0.35613877365044 0.46973654136339 78.960 > 25 26 Se 0.33333333333333 0.35613877365044 0.46973654136339 78.960 > 25 27 Se 0.66666666666667 0.35613877365044 0.46973654136339 78.960 > 25 28 Se 0.00000000000000 0.35613877365044 0.96973654136339 78.960 > 25 29 Se 0.33333333333333 0.35613877365044 0.96973654136339 78.960 > 25 30 Se 0.66666666666667 0.35613877365044 0.96973654136339 78.960 > 25 31 Se 0.16666666666667 0.14386122634956 0.03026345863661 78.960 > 31 32 Se 0.50000000000000 0.14386122634956 0.03026345863661 78.960 > 31 33 Se 0.83333333333333 0.14386122634956 0.03026345863661 78.960 > 31 34 Se 0.16666666666667 0.14386122634956 0.53026345863661 78.960 > 31 35 Se 0.50000000000000 0.14386122634956 0.53026345863661 78.960 > 31 36 Se 0.83333333333333 0.14386122634956 0.53026345863661 78.960 > 31 37 Se 0.00000000000000 0.91654611409423 0.12500000000000 78.960 > 1 38 Se 0.33333333333333 0.91654611409423 0.12500000000000 78.960 > 1 39 Se 0.66666666666667 0.91654611409423 0.12500000000000 78.960 > 1 40 Se 0.00000000000000 0.91654611409423 0.62500000000000 78.960 > 1 41 Se 0.33333333333333 0.91654611409423 0.62500000000000 78.960 > 1 42 Se 0.66666666666667 0.91654611409423 0.62500000000000 78.960 > 1 43 Se 0.16666666666667 0.58345388590577 0.37500000000000 78.960 > 7 44 Se 0.50000000000000 0.58345388590577 0.37500000000000 78.960 > 7 45 Se 0.83333333333333 0.58345388590577 0.37500000000000 78.960 > 7 46 Se 0.16666666666667 0.58345388590577 0.87500000000000 78.960 > 7 47 Se 0.50000000000000 0.58345388590577 0.87500000000000 78.960 > 7 48 Se 0.83333333333333 0.58345388590577 0.87500000000000 78.960 > 7 49 Se 0.16666666666667 0.85613877365044 0.28026345863661 78.960 > 13 50 Se 0.50000000000000 0.85613877365044 0.28026345863661 78.960 > 13 51 Se 0.83333333333333 0.85613877365044 0.28026345863661 78.960 > 13 52 Se 0.16666666666667 0.85613877365044 0.78026345863661 78.960 > 13 53 Se 0.50000000000000 0.85613877365044 0.78026345863661 78.960 > 13 54 Se 0.83333333333333 0.85613877365044 0.78026345863661 78.960 > 13 55 Se 0.00000000000000 0.64386122634956 0.21973654136339 78.960 > 19 56 Se 0.33333333333333 0.64386122634956 0.21973654136339 78.960 > 19 57 Se 0.66666666666667 0.64386122634956 0.21973654136339 78.960 > 19 58 Se 0.00000000000000 0.64386122634956 0.71973654136339 78.960 > 19 59 Se 0.33333333333333 0.64386122634956 0.71973654136339 78.960 > 19 60 Se 0.66666666666667 0.64386122634956 0.71973654136339 78.960 > 19 61 Se 0.16666666666667 0.85613877365044 0.46973654136339 78.960 > 25 62 Se 0.50000000000000 0.85613877365044 0.46973654136339 78.960 > 25 63 Se 0.83333333333333 0.85613877365044 0.46973654136339 78.960 > 25 64 Se 0.16666666666667 0.85613877365044 0.96973654136339 78.960 > 25 65 Se 0.50000000000000 0.85613877365044 0.96973654136339 78.960 > 25 66 Se 0.83333333333333 0.85613877365044 0.96973654136339 78.960 > 25 67 Se 0.00000000000000 0.64386122634956 0.03026345863661 78.960 > 31 68 Se 0.33333333333333 0.64386122634956 0.03026345863661 78.960 > 31 69 Se 0.66666666666667 0.64386122634956 0.03026345863661 78.960 > 31 70 Se 0.00000000000000 0.64386122634956 0.53026345863661 78.960 > 31 71 Se 0.33333333333333 0.64386122634956 0.53026345863661 78.960 > 31 72 Se 0.66666666666667 0.64386122634956 0.53026345863661 78.960 > 31 73 Pr 0.16666666666667 0.24801609124416 0.37500000000000 140.908 > 73 74 Pr 0.50000000000000 0.24801609124416 0.37500000000000 140.908 > 73 75 Pr 0.83333333333333 0.24801609124416 0.37500000000000 140.908 > 73 76 Pr 0.16666666666667 0.24801609124416 0.87500000000000 140.908 > 73 77 Pr 0.50000000000000 0.24801609124416 0.87500000000000 140.908 > 73 78 Pr 0.83333333333333 0.24801609124416 0.87500000000000 140.908 > 73 79 Pr 0.00000000000000 0.25198390875584 0.12500000000000 140.908 > 79 80 Pr 0.33333333333333 0.25198390875584 0.12500000000000 140.908 > 79 81 Pr 0.66666666666667 0.25198390875584 0.12500000000000 140.908 > 79 82 Pr 0.00000000000000 0.25198390875584 0.62500000000000 140.908 > 79 83 Pr 0.33333333333333 0.25198390875584 0.62500000000000 140.908 > 79 84 Pr 0.66666666666667 0.25198390875584 0.62500000000000 140.908 > 79 85 Pr 0.00000000000000 0.74801609124416 0.37500000000000 140.908 > 73 86 Pr 0.33333333333333 0.74801609124416 0.37500000000000 140.908 > 73 87 Pr 0.66666666666667 0.74801609124416 0.37500000000000 140.908 > 73 88 Pr 0.00000000000000 0.74801609124416 0.87500000000000 140.908 > 73 89 Pr 0.33333333333333 0.74801609124416 0.87500000000000 140.908 > 73 90 Pr 0.66666666666667 0.74801609124416 0.87500000000000 140.908 > 73 91 Pr 0.16666666666667 0.75198390875584 0.12500000000000 140.908 > 79 92 Pr 0.50000000000000 0.75198390875584 0.12500000000000 140.908 > 79 93 Pr 0.83333333333333 0.75198390875584 0.12500000000000 140.908 > 79 94 Pr 0.16666666666667 0.75198390875584 0.62500000000000 140.908 > 79 95 Pr 0.50000000000000 0.75198390875584 0.62500000000000 140.908 > 79 96 Pr 0.83333333333333 0.75198390875584 0.62500000000000 140.908 > 79 97 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 97 98 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 97 99 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 97 100 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 97 101 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 97 102 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 97 103 Lu 0.00000000000000 0.00000000000000 0.25000000000000 174.967 > 103 104 Lu 0.33333333333333 0.00000000000000 0.25000000000000 174.967 > 103 105 Lu 0.66666666666667 0.00000000000000 0.25000000000000 174.967 > 103 106 Lu 0.00000000000000 0.00000000000000 0.75000000000000 174.967 > 103 107 Lu 0.33333333333333 0.00000000000000 0.75000000000000 174.967 > 103 108 Lu 0.66666666666667 0.00000000000000 0.75000000000000 174.967 > 103 109 Lu 0.16666666666667 0.50000000000000 0.00000000000000 174.967 > 97 110 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 97 111 Lu 0.83333333333333 0.50000000000000 0.00000000000000 174.967 > 97 112 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 97 113 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 97 114 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 97 115 Lu 0.16666666666667 0.50000000000000 0.25000000000000 174.967 > 103 116 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 103 117 Lu 0.83333333333333 0.50000000000000 0.25000000000000 174.967 > 103 118 Lu 0.16666666666667 0.50000000000000 0.75000000000000 174.967 > 103 119 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 103 120 Lu 0.83333333333333 0.50000000000000 0.75000000000000 174.967 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.4569690 0.0000000 0.0000000 0.0000000 8.8817460 0.0000000 0.0000000 0.0000000 9.3250904 -------------------------- Born effective charges -------------------------- 1 Se -2.2007877 0.0000000 0.0000000 0.0000000 -2.7426621 0.0000000 0.0000000 0.0000000 -3.1669045 2 Se -2.2007877 0.0000000 0.0000000 0.0000000 -2.7426621 0.0000000 0.0000000 0.0000000 -3.1669045 3 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 0.5179288 0.0000000 0.8603562 -2.2744852 4 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 0.5179288 0.0000000 0.8603562 -2.2744852 5 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 -0.5179288 0.0000000 -0.8603562 -2.2744852 6 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 -0.5179288 0.0000000 -0.8603562 -2.2744852 7 Pr 4.6949783 0.0000000 0.0000000 0.0000000 3.7629210 0.0000000 0.0000000 0.0000000 3.8976836 8 Pr 4.6949783 0.0000000 0.0000000 0.0000000 3.7629210 0.0000000 0.0000000 0.0000000 3.8976836 9 Lu 4.6229906 0.0000000 0.0000000 0.0000000 4.1052155 -0.8649278 0.0000000 -0.2004046 3.8181913 10 Lu 4.6229906 0.0000000 0.0000000 0.0000000 4.1052155 0.8649278 0.0000000 0.2004046 3.8181913 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (yxx) -0.00000002 (yxx) -0.00000002 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:15:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:15:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.996269244999999 -6.447625130000001 0.000000000000000 b 1.996269244999999 6.447625130000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.852041820000000 Atomic positions (fractional): 1 Se 0.08345388590577 0.91654611409423 0.25000000000000 78.960 2 Se 0.91654611409423 0.08345388590577 0.75000000000000 78.960 3 Se 0.64386122634956 0.35613877365044 0.56052691727323 78.960 4 Se 0.35613877365044 0.64386122634956 0.43947308272677 78.960 5 Se 0.64386122634956 0.35613877365044 0.93947308272677 78.960 6 Se 0.35613877365044 0.64386122634956 0.06052691727323 78.960 7 Pr 0.25198390875584 0.74801609124416 0.75000000000000 140.908 8 Pr 0.74801609124416 0.25198390875584 0.25000000000000 140.908 9 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 10 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.977615469999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.895250260000003 0.000000000000000 c 0.000000000000000 0.000000000000000 19.704083640000000 Atomic positions (fractional): 1 Se 0.16666666666667 0.41654611409423 0.12500000000000 78.960 > 1 2 Se 0.50000000000000 0.41654611409423 0.12500000000000 78.960 > 1 3 Se 0.83333333333333 0.41654611409423 0.12500000000000 78.960 > 1 4 Se 0.16666666666667 0.41654611409423 0.62500000000000 78.960 > 1 5 Se 0.50000000000000 0.41654611409423 0.62500000000000 78.960 > 1 6 Se 0.83333333333333 0.41654611409423 0.62500000000000 78.960 > 1 7 Se 0.00000000000000 0.08345388590577 0.37500000000000 78.960 > 7 8 Se 0.33333333333333 0.08345388590577 0.37500000000000 78.960 > 7 9 Se 0.66666666666667 0.08345388590577 0.37500000000000 78.960 > 7 10 Se 0.00000000000000 0.08345388590577 0.87500000000000 78.960 > 7 11 Se 0.33333333333333 0.08345388590577 0.87500000000000 78.960 > 7 12 Se 0.66666666666667 0.08345388590577 0.87500000000000 78.960 > 7 13 Se 0.00000000000000 0.35613877365044 0.28026345863661 78.960 > 13 14 Se 0.33333333333333 0.35613877365044 0.28026345863661 78.960 > 13 15 Se 0.66666666666667 0.35613877365044 0.28026345863661 78.960 > 13 16 Se 0.00000000000000 0.35613877365044 0.78026345863661 78.960 > 13 17 Se 0.33333333333333 0.35613877365044 0.78026345863661 78.960 > 13 18 Se 0.66666666666667 0.35613877365044 0.78026345863661 78.960 > 13 19 Se 0.16666666666667 0.14386122634956 0.21973654136339 78.960 > 19 20 Se 0.50000000000000 0.14386122634956 0.21973654136339 78.960 > 19 21 Se 0.83333333333333 0.14386122634956 0.21973654136339 78.960 > 19 22 Se 0.16666666666667 0.14386122634956 0.71973654136339 78.960 > 19 23 Se 0.50000000000000 0.14386122634956 0.71973654136339 78.960 > 19 24 Se 0.83333333333333 0.14386122634956 0.71973654136339 78.960 > 19 25 Se 0.00000000000000 0.35613877365044 0.46973654136339 78.960 > 25 26 Se 0.33333333333333 0.35613877365044 0.46973654136339 78.960 > 25 27 Se 0.66666666666667 0.35613877365044 0.46973654136339 78.960 > 25 28 Se 0.00000000000000 0.35613877365044 0.96973654136339 78.960 > 25 29 Se 0.33333333333333 0.35613877365044 0.96973654136339 78.960 > 25 30 Se 0.66666666666667 0.35613877365044 0.96973654136339 78.960 > 25 31 Se 0.16666666666667 0.14386122634956 0.03026345863661 78.960 > 31 32 Se 0.50000000000000 0.14386122634956 0.03026345863661 78.960 > 31 33 Se 0.83333333333333 0.14386122634956 0.03026345863661 78.960 > 31 34 Se 0.16666666666667 0.14386122634956 0.53026345863661 78.960 > 31 35 Se 0.50000000000000 0.14386122634956 0.53026345863661 78.960 > 31 36 Se 0.83333333333333 0.14386122634956 0.53026345863661 78.960 > 31 37 Se 0.00000000000000 0.91654611409423 0.12500000000000 78.960 > 1 38 Se 0.33333333333333 0.91654611409423 0.12500000000000 78.960 > 1 39 Se 0.66666666666667 0.91654611409423 0.12500000000000 78.960 > 1 40 Se 0.00000000000000 0.91654611409423 0.62500000000000 78.960 > 1 41 Se 0.33333333333333 0.91654611409423 0.62500000000000 78.960 > 1 42 Se 0.66666666666667 0.91654611409423 0.62500000000000 78.960 > 1 43 Se 0.16666666666667 0.58345388590577 0.37500000000000 78.960 > 7 44 Se 0.50000000000000 0.58345388590577 0.37500000000000 78.960 > 7 45 Se 0.83333333333333 0.58345388590577 0.37500000000000 78.960 > 7 46 Se 0.16666666666667 0.58345388590577 0.87500000000000 78.960 > 7 47 Se 0.50000000000000 0.58345388590577 0.87500000000000 78.960 > 7 48 Se 0.83333333333333 0.58345388590577 0.87500000000000 78.960 > 7 49 Se 0.16666666666667 0.85613877365044 0.28026345863661 78.960 > 13 50 Se 0.50000000000000 0.85613877365044 0.28026345863661 78.960 > 13 51 Se 0.83333333333333 0.85613877365044 0.28026345863661 78.960 > 13 52 Se 0.16666666666667 0.85613877365044 0.78026345863661 78.960 > 13 53 Se 0.50000000000000 0.85613877365044 0.78026345863661 78.960 > 13 54 Se 0.83333333333333 0.85613877365044 0.78026345863661 78.960 > 13 55 Se 0.00000000000000 0.64386122634956 0.21973654136339 78.960 > 19 56 Se 0.33333333333333 0.64386122634956 0.21973654136339 78.960 > 19 57 Se 0.66666666666667 0.64386122634956 0.21973654136339 78.960 > 19 58 Se 0.00000000000000 0.64386122634956 0.71973654136339 78.960 > 19 59 Se 0.33333333333333 0.64386122634956 0.71973654136339 78.960 > 19 60 Se 0.66666666666667 0.64386122634956 0.71973654136339 78.960 > 19 61 Se 0.16666666666667 0.85613877365044 0.46973654136339 78.960 > 25 62 Se 0.50000000000000 0.85613877365044 0.46973654136339 78.960 > 25 63 Se 0.83333333333333 0.85613877365044 0.46973654136339 78.960 > 25 64 Se 0.16666666666667 0.85613877365044 0.96973654136339 78.960 > 25 65 Se 0.50000000000000 0.85613877365044 0.96973654136339 78.960 > 25 66 Se 0.83333333333333 0.85613877365044 0.96973654136339 78.960 > 25 67 Se 0.00000000000000 0.64386122634956 0.03026345863661 78.960 > 31 68 Se 0.33333333333333 0.64386122634956 0.03026345863661 78.960 > 31 69 Se 0.66666666666667 0.64386122634956 0.03026345863661 78.960 > 31 70 Se 0.00000000000000 0.64386122634956 0.53026345863661 78.960 > 31 71 Se 0.33333333333333 0.64386122634956 0.53026345863661 78.960 > 31 72 Se 0.66666666666667 0.64386122634956 0.53026345863661 78.960 > 31 73 Pr 0.16666666666667 0.24801609124416 0.37500000000000 140.908 > 73 74 Pr 0.50000000000000 0.24801609124416 0.37500000000000 140.908 > 73 75 Pr 0.83333333333333 0.24801609124416 0.37500000000000 140.908 > 73 76 Pr 0.16666666666667 0.24801609124416 0.87500000000000 140.908 > 73 77 Pr 0.50000000000000 0.24801609124416 0.87500000000000 140.908 > 73 78 Pr 0.83333333333333 0.24801609124416 0.87500000000000 140.908 > 73 79 Pr 0.00000000000000 0.25198390875584 0.12500000000000 140.908 > 79 80 Pr 0.33333333333333 0.25198390875584 0.12500000000000 140.908 > 79 81 Pr 0.66666666666667 0.25198390875584 0.12500000000000 140.908 > 79 82 Pr 0.00000000000000 0.25198390875584 0.62500000000000 140.908 > 79 83 Pr 0.33333333333333 0.25198390875584 0.62500000000000 140.908 > 79 84 Pr 0.66666666666667 0.25198390875584 0.62500000000000 140.908 > 79 85 Pr 0.00000000000000 0.74801609124416 0.37500000000000 140.908 > 73 86 Pr 0.33333333333333 0.74801609124416 0.37500000000000 140.908 > 73 87 Pr 0.66666666666667 0.74801609124416 0.37500000000000 140.908 > 73 88 Pr 0.00000000000000 0.74801609124416 0.87500000000000 140.908 > 73 89 Pr 0.33333333333333 0.74801609124416 0.87500000000000 140.908 > 73 90 Pr 0.66666666666667 0.74801609124416 0.87500000000000 140.908 > 73 91 Pr 0.16666666666667 0.75198390875584 0.12500000000000 140.908 > 79 92 Pr 0.50000000000000 0.75198390875584 0.12500000000000 140.908 > 79 93 Pr 0.83333333333333 0.75198390875584 0.12500000000000 140.908 > 79 94 Pr 0.16666666666667 0.75198390875584 0.62500000000000 140.908 > 79 95 Pr 0.50000000000000 0.75198390875584 0.62500000000000 140.908 > 79 96 Pr 0.83333333333333 0.75198390875584 0.62500000000000 140.908 > 79 97 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 97 98 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 97 99 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 97 100 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 97 101 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 97 102 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 97 103 Lu 0.00000000000000 0.00000000000000 0.25000000000000 174.967 > 103 104 Lu 0.33333333333333 0.00000000000000 0.25000000000000 174.967 > 103 105 Lu 0.66666666666667 0.00000000000000 0.25000000000000 174.967 > 103 106 Lu 0.00000000000000 0.00000000000000 0.75000000000000 174.967 > 103 107 Lu 0.33333333333333 0.00000000000000 0.75000000000000 174.967 > 103 108 Lu 0.66666666666667 0.00000000000000 0.75000000000000 174.967 > 103 109 Lu 0.16666666666667 0.50000000000000 0.00000000000000 174.967 > 97 110 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 97 111 Lu 0.83333333333333 0.50000000000000 0.00000000000000 174.967 > 97 112 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 97 113 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 97 114 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 97 115 Lu 0.16666666666667 0.50000000000000 0.25000000000000 174.967 > 103 116 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 103 117 Lu 0.83333333333333 0.50000000000000 0.25000000000000 174.967 > 103 118 Lu 0.16666666666667 0.50000000000000 0.75000000000000 174.967 > 103 119 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 103 120 Lu 0.83333333333333 0.50000000000000 0.75000000000000 174.967 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.4569690 0.0000000 0.0000000 0.0000000 8.8817460 0.0000000 0.0000000 0.0000000 9.3250904 -------------------------- Born effective charges -------------------------- 1 Se -2.2007877 0.0000000 0.0000000 0.0000000 -2.7426621 0.0000000 0.0000000 0.0000000 -3.1669045 2 Se -2.2007877 0.0000000 0.0000000 0.0000000 -2.7426621 0.0000000 0.0000000 0.0000000 -3.1669045 3 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 0.5179288 0.0000000 0.8603562 -2.2744852 4 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 0.5179288 0.0000000 0.8603562 -2.2744852 5 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 -0.5179288 0.0000000 -0.8603562 -2.2744852 6 Se -3.5585906 0.0000000 0.0000000 0.0000000 -2.5627372 -0.5179288 0.0000000 -0.8603562 -2.2744852 7 Pr 4.6949783 0.0000000 0.0000000 0.0000000 3.7629210 0.0000000 0.0000000 0.0000000 3.8976836 8 Pr 4.6949783 0.0000000 0.0000000 0.0000000 3.7629210 0.0000000 0.0000000 0.0000000 3.8976836 9 Lu 4.6229906 0.0000000 0.0000000 0.0000000 4.1052155 -0.8649278 0.0000000 -0.2004046 3.8181913 10 Lu 4.6229906 0.0000000 0.0000000 0.0000000 4.1052155 0.8649278 0.0000000 0.2004046 3.8181913 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yxx) -0.00000002 (yxx) -0.00000002 (yxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/147) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.513 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 6.314 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/147) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 19.571 -5.966 0.000) 20.460 0.457 ( 24.057 1.560 0.000) 24.108 0.844 ( 38.829 -13.760 0.000) 41.195 1.433 ( 3.172 -0.683 0.000) 3.245 1.781 ( 3.122 0.727 0.000) 3.206 2.027 ( -0.008 5.878 0.000) 5.878 2.094 ( 2.833 -3.502 0.000) 4.504 2.191 ( 1.405 6.413 0.000) 6.565 2.339 ( 3.439 -6.406 0.000) 7.271 2.538 ( 4.262 8.237 0.000) 9.275 2.924 ( -4.068 -0.701 0.000) 4.128 3.163 ( 3.003 -4.342 0.000) 5.279 3.284 ( -1.715 -2.279 0.000) 2.852 3.365 ( -4.314 10.659 0.000) 11.499 3.520 ( -2.969 -9.488 0.000) 9.942 3.961 ( 6.693 0.126 0.000) 6.694 4.097 ( 4.639 0.322 0.000) 4.650 4.119 ( 9.527 -0.046 0.000) 9.527 4.420 ( -2.386 2.688 0.000) 3.594 4.527 ( 0.894 0.085 0.000) 0.899 4.606 ( 0.472 -1.027 0.000) 1.130 4.716 ( -1.570 3.200 0.000) 3.565 4.893 ( 5.046 4.851 0.000) 7.000 5.061 ( -2.306 0.830 0.000) 2.451 5.073 ( -1.110 0.535 0.000) 1.232 5.444 ( -2.889 -2.598 0.000) 3.885 5.497 ( -3.978 0.184 0.000) 3.983 6.313 ( -0.055 0.023 0.000) 0.059 6.331 ( -1.137 2.949 0.000) 3.161 6.437 ( -2.007 0.452 0.000) 2.057 ======================= Grid point 2 (3/147) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 17.539 -5.226 0.000) 18.301 0.903 ( 22.936 1.472 0.000) 22.983 1.534 ( 6.894 -0.956 0.000) 6.960 1.642 ( 35.580 -10.705 0.000) 37.155 1.856 ( 5.043 1.158 0.000) 5.175 1.976 ( -0.145 8.120 0.000) 8.121 2.184 ( 3.928 -4.119 0.000) 5.692 2.199 ( 3.072 5.428 0.000) 6.237 2.453 ( 4.234 -5.005 0.000) 6.555 2.618 ( 7.483 4.480 0.000) 8.722 2.831 ( -4.599 0.566 0.000) 4.634 3.198 ( -7.315 6.962 0.000) 10.099 3.245 ( -2.517 -0.106 0.000) 2.519 3.271 ( 4.736 -0.464 0.000) 4.758 3.501 ( -3.484 -5.895 0.000) 6.848 4.100 ( 5.861 -1.327 0.000) 6.010 4.209 ( 6.750 0.348 0.000) 6.759 4.337 ( 12.029 1.079 0.000) 12.077 4.366 ( -0.019 1.912 0.000) 1.912 4.523 ( -1.597 -1.447 0.000) 2.155 4.649 ( 3.444 -0.432 0.000) 3.471 4.665 ( -2.297 0.766 0.000) 2.422 4.959 ( 2.039 2.866 0.000) 3.518 5.007 ( -1.092 -0.249 0.000) 1.120 5.038 ( -1.790 1.274 0.000) 2.197 5.376 ( -6.543 -1.275 0.000) 6.667 5.393 ( -5.535 -0.946 0.000) 5.615 6.271 ( -2.683 5.152 0.000) 5.808 6.311 ( -0.166 0.157 0.000) 0.229 6.386 ( -2.692 0.462 0.000) 2.731 ======================= Grid point 3 (4/147) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 13.826 -4.084 0.000) 14.417 1.314 ( 20.209 1.202 0.000) 20.245 1.708 ( 10.217 -1.502 0.000) 10.327 1.932 ( 2.029 7.913 0.000) 8.169 1.955 ( 5.882 1.121 0.000) 5.988 2.243 ( 4.308 3.996 0.000) 5.876 2.256 ( 9.858 -2.537 0.000) 10.179 2.347 ( 20.225 -5.870 0.000) 21.059 2.539 ( 1.985 -2.340 0.000) 3.068 2.746 ( 1.069 -2.137 0.000) 2.390 2.753 ( 2.186 -0.357 0.000) 2.215 3.008 ( -9.602 1.402 0.000) 9.704 3.166 ( -3.340 4.577 0.000) 5.666 3.360 ( 4.782 1.341 0.000) 4.967 3.464 ( -2.457 -1.051 0.000) 2.672 4.171 ( 1.068 -3.692 0.000) 3.844 4.338 ( 6.355 0.311 0.000) 6.363 4.438 ( 6.908 0.212 0.000) 6.911 4.476 ( -0.598 0.018 0.000) 0.598 4.540 ( 6.020 1.250 0.000) 6.148 4.625 ( -1.561 -1.104 0.000) 1.912 4.734 ( 4.687 -1.571 0.000) 4.943 4.906 ( -3.251 1.228 0.000) 3.475 5.001 ( -0.588 2.121 0.000) 2.201 5.050 ( 2.220 0.279 0.000) 2.238 5.220 ( -8.081 1.870 0.000) 8.294 5.305 ( -4.726 -1.494 0.000) 4.956 6.165 ( -4.475 7.117 0.000) 8.407 6.303 ( -0.533 0.553 0.000) 0.768 6.340 ( -1.797 -0.110 0.000) 1.800 ======================= Grid point 4 (5/147) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 8.643 -2.613 0.000) 9.030 1.655 ( 15.546 0.675 0.000) 15.561 1.932 ( 11.276 -2.151 0.000) 11.480 1.948 ( 3.591 5.473 0.000) 6.546 2.070 ( 6.819 0.997 0.000) 6.891 2.304 ( 3.272 1.843 0.000) 3.756 2.357 ( 3.291 0.942 0.000) 3.423 2.549 ( -1.317 0.508 0.000) 1.412 2.610 ( 1.264 2.003 0.000) 2.368 2.615 ( -6.358 -1.164 0.000) 6.464 2.825 ( -9.330 -2.841 0.000) 9.753 2.971 ( 6.351 -3.067 0.000) 7.053 3.162 ( 9.467 2.499 0.000) 9.791 3.415 ( -2.252 3.063 0.000) 3.802 3.458 ( 5.050 -4.335 0.000) 6.656 4.229 ( 3.772 -2.057 0.000) 4.296 4.419 ( 1.726 0.814 0.000) 1.909 4.451 ( -1.487 -0.999 0.000) 1.792 4.557 ( 3.820 -1.444 0.000) 4.083 4.608 ( 2.535 3.238 0.000) 4.112 4.658 ( 4.978 -1.506 0.000) 5.201 4.828 ( 2.999 -2.652 0.000) 4.003 4.847 ( -2.426 -0.474 0.000) 2.472 5.001 ( -7.266 0.564 0.000) 7.288 5.005 ( 2.394 2.671 0.000) 3.587 5.126 ( 0.479 2.466 0.000) 2.512 5.240 ( -2.416 -0.569 0.000) 2.482 6.013 ( -6.490 8.380 0.000) 10.599 6.286 ( -0.576 0.623 0.000) 0.849 6.318 ( -0.797 -0.403 0.000) 0.893 ======================= Grid point 5 (6/147) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 3.889 -1.186 0.000) 4.066 1.894 ( 9.225 0.204 0.000) 9.227 1.985 ( 2.675 4.407 0.000) 5.155 2.132 ( 7.223 -0.755 0.000) 7.262 2.207 ( 6.975 -0.103 0.000) 6.976 2.320 ( -0.621 -0.698 0.000) 0.934 2.328 ( -4.945 8.576 0.000) 9.900 2.420 ( -6.284 -2.710 0.000) 6.843 2.522 ( 0.200 0.999 0.000) 1.018 2.696 ( -6.045 -3.163 0.000) 6.823 2.721 ( 6.581 -2.502 0.000) 7.040 3.012 ( -0.396 -1.901 0.000) 1.942 3.305 ( 1.315 -2.122 0.000) 2.497 3.335 ( -3.391 4.814 0.000) 5.889 3.626 ( 9.148 -1.698 0.000) 9.305 4.343 ( 4.989 -2.423 0.000) 5.546 4.420 ( 1.522 2.959 0.000) 3.327 4.435 ( -0.736 -0.634 0.000) 0.972 4.589 ( -1.086 0.771 0.000) 1.332 4.628 ( 1.642 2.138 0.000) 2.696 4.791 ( 6.565 -3.940 0.000) 7.657 4.804 ( -3.439 2.064 0.000) 4.010 4.883 ( 1.572 -2.200 0.000) 2.704 4.910 ( -0.192 -4.324 0.000) 4.328 5.036 ( 1.773 2.292 0.000) 2.898 5.125 ( 0.169 1.997 0.000) 2.004 5.217 ( -0.338 -0.273 0.000) 0.435 5.820 ( -8.114 8.464 0.000) 11.725 6.278 ( 0.008 0.403 0.000) 0.403 6.307 ( -0.658 -0.303 0.000) 0.724 ======================= Grid point 6 (7/147) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 1.001 -0.288 0.000) 1.042 1.955 ( -0.661 2.966 0.000) 3.038 2.034 ( 3.437 0.015 0.000) 3.437 2.183 ( -1.073 0.003 0.000) 1.073 2.202 ( -2.823 1.857 0.000) 3.379 2.269 ( 1.793 -0.035 0.000) 1.793 2.366 ( -1.428 -0.389 0.000) 1.480 2.397 ( 4.849 -0.512 0.000) 4.876 2.532 ( 0.144 -0.371 0.000) 0.398 2.625 ( -2.532 -1.270 0.000) 2.833 2.875 ( 7.206 -1.425 0.000) 7.345 2.988 ( -3.427 -0.656 0.000) 3.489 3.251 ( -2.149 2.610 0.000) 3.381 3.290 ( -2.103 -1.674 0.000) 2.688 3.763 ( 4.021 0.479 0.000) 4.050 4.369 ( -0.630 -0.846 0.000) 1.055 4.428 ( -0.210 -0.149 0.000) 0.257 4.469 ( 0.840 1.811 0.000) 1.997 4.579 ( 2.691 0.728 0.000) 2.788 4.646 ( 0.811 0.638 0.000) 1.032 4.716 ( -3.647 0.718 0.000) 3.717 4.919 ( 0.982 -1.097 0.000) 1.473 4.928 ( 3.046 -3.854 0.000) 4.912 4.995 ( 5.225 -2.776 0.000) 5.917 5.040 ( 0.024 1.154 0.000) 1.154 5.097 ( -2.151 1.773 0.000) 2.787 5.227 ( 0.804 -0.687 0.000) 1.057 5.630 ( -5.614 5.058 0.000) 7.556 6.279 ( 0.255 0.202 0.000) 0.325 6.297 ( -0.444 -0.169 0.000) 0.475 ======================= Grid point 14 (8/147) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 18.607 0.000 0.000) 18.607 0.917 ( 22.700 0.000 0.000) 22.700 1.529 ( 6.947 0.000 0.000) 6.947 1.573 ( 38.736 0.000 0.000) 38.736 1.863 ( 4.915 0.000 0.000) 4.915 2.034 ( -0.971 -0.000 0.000) 0.971 2.150 ( 4.191 0.000 0.000) 4.191 2.237 ( 1.855 0.000 0.000) 1.855 2.417 ( 5.658 0.000 0.000) 5.658 2.647 ( 5.124 0.000 0.000) 5.124 2.833 ( -5.410 -0.000 0.000) 5.410 3.244 ( -1.918 -0.000 0.000) 1.918 3.248 ( -10.359 -0.000 0.000) 10.359 3.266 ( 7.428 0.000 0.000) 7.428 3.457 ( -0.790 -0.000 0.000) 0.790 4.091 ( 5.132 0.000 0.000) 5.132 4.212 ( 6.762 0.000 0.000) 6.762 4.344 ( 12.555 0.000 0.000) 12.555 4.378 ( -0.906 -0.000 0.000) 0.906 4.514 ( -1.857 -0.000 0.000) 1.857 4.647 ( 3.491 0.000 0.000) 3.491 4.670 ( -3.145 -0.000 0.000) 3.145 4.982 ( 4.195 0.000 0.000) 4.195 4.999 ( -4.064 -0.000 0.000) 4.064 5.046 ( -1.722 -0.000 0.000) 1.722 5.365 ( -4.374 -0.000 0.000) 4.374 5.390 ( -6.789 -0.000 0.000) 6.789 6.303 ( -2.737 -0.000 0.000) 2.737 6.312 ( -0.108 -0.000 0.000) 0.108 6.389 ( -2.857 -0.000 0.000) 2.857 ======================= Grid point 15 (9/147) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 14.903 -1.473 0.000) 14.975 1.327 ( 19.801 0.686 0.000) 19.813 1.696 ( 10.074 -0.521 0.000) 10.087 1.964 ( 5.667 0.365 0.000) 5.679 2.003 ( -0.030 3.454 0.000) 3.454 2.239 ( 9.380 0.018 0.000) 9.380 2.279 ( 3.088 1.764 0.000) 3.556 2.283 ( 26.485 -4.074 0.000) 26.796 2.517 ( 3.621 -1.162 0.000) 3.803 2.728 ( -5.190 -0.794 0.000) 5.250 2.752 ( 5.854 -0.006 0.000) 5.854 3.021 ( -12.213 0.627 0.000) 12.229 3.208 ( -1.103 2.122 0.000) 2.391 3.368 ( 1.922 0.189 0.000) 1.931 3.453 ( -0.225 -0.547 0.000) 0.592 4.138 ( 1.267 -1.549 0.000) 2.001 4.340 ( 6.165 0.046 0.000) 6.165 4.440 ( 6.161 0.065 0.000) 6.161 4.472 ( -2.169 -0.322 0.000) 2.192 4.559 ( 8.856 1.119 0.000) 8.927 4.619 ( -1.711 -0.138 0.000) 1.716 4.719 ( 3.621 -0.832 0.000) 3.715 4.914 ( -4.419 0.195 0.000) 4.423 5.018 ( -0.516 0.734 0.000) 0.897 5.052 ( 2.328 0.086 0.000) 2.330 5.245 ( -6.958 1.877 0.000) 7.207 5.285 ( -4.354 -1.552 0.000) 4.622 6.225 ( -4.685 2.588 0.000) 5.352 6.308 ( -0.263 0.273 0.000) 0.379 6.338 ( -2.227 -0.115 0.000) 2.230 ======================= Grid point 16 (10/147) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 9.612 -1.461 0.000) 9.722 1.661 ( 15.019 0.323 0.000) 15.023 1.911 ( 11.263 -1.239 0.000) 11.331 1.998 ( 1.597 2.748 0.000) 3.178 2.080 ( 6.711 0.547 0.000) 6.734 2.323 ( 1.742 1.165 0.000) 2.096 2.359 ( 5.697 -0.138 0.000) 5.699 2.554 ( -0.029 0.354 0.000) 0.356 2.605 ( -4.092 -0.151 0.000) 4.094 2.639 ( 1.773 1.712 0.000) 2.465 2.798 ( -10.382 -1.597 0.000) 10.504 2.943 ( 8.702 -1.678 0.000) 8.863 3.211 ( 5.661 5.719 0.000) 8.047 3.387 ( 2.359 -7.236 0.000) 7.611 3.442 ( -1.056 1.485 0.000) 1.822 4.210 ( 4.904 -1.151 0.000) 5.037 4.433 ( 3.267 1.306 0.000) 3.519 4.438 ( -1.631 -0.916 0.000) 1.871 4.535 ( 2.689 -1.874 0.000) 3.278 4.650 ( 5.453 -0.104 0.000) 5.454 4.653 ( 2.981 3.715 0.000) 4.764 4.793 ( 2.632 -2.873 0.000) 3.897 4.834 ( -4.033 -1.273 0.000) 4.229 5.014 ( -6.363 1.210 0.000) 6.477 5.029 ( 2.169 1.409 0.000) 2.586 5.156 ( -0.081 2.479 0.000) 2.480 5.228 ( -2.305 -1.330 0.000) 2.661 6.091 ( -6.985 4.497 0.000) 8.308 6.294 ( -0.662 0.755 0.000) 1.004 6.312 ( -0.820 -0.638 0.000) 1.039 ======================= Grid point 17 (11/147) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 4.578 -0.874 0.000) 4.661 1.893 ( 8.957 -0.202 0.000) 8.959 2.024 ( 2.083 2.063 0.000) 2.932 2.121 ( 8.754 -0.985 0.000) 8.810 2.208 ( 5.753 0.192 0.000) 5.757 2.316 ( -1.019 -0.162 0.000) 1.032 2.402 ( -7.440 -0.334 0.000) 7.448 2.438 ( -2.015 9.285 0.000) 9.501 2.533 ( -0.752 0.831 0.000) 1.121 2.663 ( -5.022 -2.213 0.000) 5.488 2.694 ( 5.213 -2.024 0.000) 5.592 2.996 ( -0.066 -0.899 0.000) 0.901 3.234 ( -4.235 -8.340 0.000) 9.353 3.383 ( -3.651 3.127 0.000) 4.807 3.636 ( 15.464 2.400 0.000) 15.650 4.312 ( 3.594 -2.452 0.000) 4.350 4.421 ( -0.874 -1.333 0.000) 1.595 4.464 ( 3.363 4.158 0.000) 5.348 4.590 ( 0.519 -0.752 0.000) 0.914 4.668 ( 1.656 4.084 0.000) 4.407 4.755 ( 3.353 -2.017 0.000) 3.913 4.807 ( 0.427 -2.072 0.000) 2.116 4.849 ( 1.466 -3.233 0.000) 3.550 4.880 ( -4.094 -0.230 0.000) 4.100 5.060 ( 1.375 1.609 0.000) 2.116 5.150 ( 0.095 2.120 0.000) 2.122 5.210 ( -0.457 -0.892 0.000) 1.002 5.904 ( -9.182 5.512 0.000) 10.710 6.283 ( -0.096 0.505 0.000) 0.514 6.303 ( -0.604 -0.445 0.000) 0.750 ======================= Grid point 18 (12/147) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 1.379 -0.258 0.000) 1.403 1.987 ( -0.954 1.706 0.000) 1.954 2.038 ( 1.764 0.887 0.000) 1.975 2.187 ( -0.983 0.699 0.000) 1.206 2.224 ( -5.334 1.736 0.000) 5.609 2.264 ( 2.025 -0.794 0.000) 2.175 2.391 ( 5.123 -0.549 0.000) 5.153 2.396 ( 0.385 5.692 0.000) 5.705 2.527 ( 0.178 -0.359 0.000) 0.401 2.613 ( -1.147 -0.753 0.000) 1.372 2.851 ( 7.913 -2.998 0.000) 8.462 2.981 ( -2.402 -0.438 0.000) 2.442 3.200 ( -4.252 -11.229 0.000) 12.007 3.280 ( -4.632 2.156 0.000) 5.109 3.825 ( 7.142 8.128 0.000) 10.819 4.353 ( 0.257 -1.742 0.000) 1.761 4.417 ( -0.532 -1.505 0.000) 1.596 4.492 ( -1.347 1.919 0.000) 2.344 4.589 ( 2.225 1.027 0.000) 2.450 4.673 ( 1.068 3.586 0.000) 3.742 4.726 ( -4.463 0.858 0.000) 4.545 4.874 ( 5.451 -4.881 0.000) 7.317 4.893 ( 1.090 -3.024 0.000) 3.215 4.958 ( 5.778 -3.294 0.000) 6.651 5.056 ( -0.672 1.350 0.000) 1.508 5.123 ( -1.681 2.466 0.000) 2.985 5.216 ( 0.478 -1.086 0.000) 1.186 5.688 ( -9.231 4.367 0.000) 10.212 6.282 ( -0.001 0.176 0.000) 0.176 6.295 ( -0.227 -0.157 0.000) 0.277 ======================= Grid point 19 (13/147) ======================= q-point: (-0.54 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -0.627 0.246 0.000) 0.674 1.928 ( -2.251 -1.333 0.000) 2.616 2.031 ( -3.908 -0.701 0.000) 3.971 2.182 ( 0.273 -1.389 0.000) 1.415 2.187 ( 0.925 0.715 0.000) 1.169 2.265 ( -1.503 -0.678 0.000) 1.648 2.401 ( 3.621 5.356 0.000) 6.465 2.402 ( -4.103 0.234 0.000) 4.110 2.536 ( -0.175 0.326 0.000) 0.370 2.642 ( 4.226 1.547 0.000) 4.500 2.887 ( -6.078 0.502 0.000) 6.099 2.996 ( 4.724 0.636 0.000) 4.766 3.220 ( -0.889 -2.494 0.000) 2.648 3.229 ( 0.361 -10.206 0.000) 10.212 3.821 ( -1.896 8.719 0.000) 8.923 4.371 ( 1.175 -0.498 0.000) 1.277 4.419 ( -0.203 -1.605 0.000) 1.618 4.453 ( -2.030 -0.739 0.000) 2.160 4.570 ( -3.398 -0.840 0.000) 3.501 4.660 ( -0.509 2.792 0.000) 2.838 4.711 ( 2.520 -0.176 0.000) 2.527 4.916 ( -0.528 -1.704 0.000) 1.784 4.956 ( 1.002 0.632 0.000) 1.185 5.026 ( -3.881 2.327 0.000) 4.525 5.033 ( -1.059 -0.044 0.000) 1.060 5.084 ( 1.811 -0.217 0.000) 1.824 5.231 ( -0.377 -0.189 0.000) 0.422 5.574 ( -0.027 -4.103 0.000) 4.103 6.277 ( -0.373 -0.178 0.000) 0.413 6.299 ( 0.518 0.138 0.000) 0.536 ======================= Grid point 20 (14/147) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -3.048 1.197 0.000) 3.275 1.886 ( -8.266 -1.420 0.000) 8.387 1.926 ( -4.695 -4.962 0.000) 6.831 2.136 ( -5.904 0.002 0.000) 5.904 2.210 ( -7.776 0.333 0.000) 7.784 2.235 ( 2.730 -6.900 0.000) 7.421 2.334 ( 0.245 1.712 0.000) 1.729 2.472 ( 7.310 6.050 0.000) 9.489 2.510 ( -1.228 -1.142 0.000) 1.677 2.738 ( 7.161 3.886 0.000) 8.148 2.753 ( -6.249 2.639 0.000) 6.784 3.040 ( 1.289 2.641 0.000) 2.939 3.271 ( 2.735 -5.939 0.000) 6.539 3.276 ( -2.920 -6.227 0.000) 6.878 3.678 ( -7.530 6.053 0.000) 9.661 4.358 ( -7.054 -0.314 0.000) 7.061 4.404 ( 1.896 0.689 0.000) 2.017 4.430 ( 0.498 -1.436 0.000) 1.520 4.573 ( 1.561 -1.798 0.000) 2.381 4.624 ( -1.565 1.538 0.000) 2.194 4.773 ( 2.591 -2.667 0.000) 3.718 4.850 ( -7.186 5.642 0.000) 9.136 4.898 ( -1.446 0.221 0.000) 1.463 4.965 ( 0.462 4.589 0.000) 4.612 5.009 ( -2.421 -2.015 0.000) 3.150 5.104 ( -0.396 -1.414 0.000) 1.468 5.217 ( -0.064 -0.228 0.000) 0.237 5.706 ( 6.531 -10.425 0.000) 12.302 6.274 ( -0.053 -0.263 0.000) 0.269 6.310 ( 0.637 0.140 0.000) 0.652 ======================= Grid point 21 (15/147) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -7.193 3.215 0.000) 7.879 1.648 ( -15.558 -0.422 0.000) 15.564 1.872 ( -5.417 -7.104 0.000) 8.934 1.959 ( -11.143 2.312 0.000) 11.381 2.057 ( -7.099 -1.205 0.000) 7.201 2.282 ( -5.307 -1.663 0.000) 5.561 2.319 ( -0.089 -5.949 0.000) 5.950 2.543 ( 2.636 -0.532 0.000) 2.689 2.606 ( 3.741 2.374 0.000) 4.431 2.640 ( 1.079 2.666 0.000) 2.876 2.865 ( 8.073 3.768 0.000) 8.909 3.014 ( -3.820 4.137 0.000) 5.631 3.144 ( -10.347 -0.948 0.000) 10.390 3.369 ( 3.862 -4.686 0.000) 6.072 3.488 ( -9.384 0.843 0.000) 9.422 4.254 ( -2.532 1.827 0.000) 3.123 4.415 ( -1.403 0.109 0.000) 1.407 4.454 ( 1.107 -0.861 0.000) 1.403 4.563 ( -4.292 -0.457 0.000) 4.317 4.587 ( -1.895 0.136 0.000) 1.900 4.694 ( -4.022 4.645 0.000) 6.145 4.836 ( 1.639 -2.177 0.000) 2.725 4.854 ( -3.050 1.799 0.000) 3.541 4.967 ( -2.890 -3.600 0.000) 4.617 5.012 ( 6.564 2.391 0.000) 6.986 5.099 ( -0.497 -1.854 0.000) 1.919 5.241 ( 2.511 -0.302 0.000) 2.529 5.895 ( 5.925 -11.234 0.000) 12.701 6.280 ( 0.507 -0.415 0.000) 0.655 6.322 ( 0.713 0.126 0.000) 0.724 ======================= Grid point 22 (16/147) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -12.007 5.840 0.000) 13.352 1.307 ( -19.358 0.636 0.000) 19.369 1.731 ( -10.422 2.162 0.000) 10.644 1.824 ( -4.164 -9.848 0.000) 10.692 1.937 ( -6.357 -1.797 0.000) 6.606 2.191 ( -5.600 -4.500 0.000) 7.184 2.283 ( -5.693 0.978 0.000) 5.776 2.415 ( -16.874 5.518 0.000) 17.753 2.567 ( 0.002 2.207 0.000) 2.207 2.762 ( -1.470 1.340 0.000) 1.988 2.781 ( -5.942 3.620 0.000) 6.958 2.991 ( 5.727 -1.301 0.000) 5.873 3.109 ( 3.459 -4.493 0.000) 5.670 3.335 ( -6.328 -2.688 0.000) 6.875 3.474 ( 5.670 0.409 0.000) 5.685 4.217 ( -0.917 3.573 0.000) 3.688 4.331 ( -6.781 -0.841 0.000) 6.833 4.435 ( -7.707 -0.206 0.000) 7.710 4.463 ( -2.929 -2.081 0.000) 3.593 4.544 ( -1.115 1.806 0.000) 2.122 4.649 ( 0.837 3.034 0.000) 3.147 4.752 ( -5.698 1.322 0.000) 5.850 4.883 ( 1.913 -2.575 0.000) 3.208 4.968 ( 0.753 -3.277 0.000) 3.363 5.044 ( -2.450 -0.741 0.000) 2.560 5.204 ( 9.030 -0.764 0.000) 9.062 5.321 ( 5.898 1.385 0.000) 6.059 6.061 ( 4.592 -10.137 0.000) 11.128 6.296 ( 0.717 -0.515 0.000) 0.883 6.340 ( 1.336 -0.121 0.000) 1.342 ======================= Grid point 23 (17/147) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -15.048 8.721 0.000) 17.392 0.909 ( -20.364 3.383 0.000) 20.644 1.551 ( -6.790 1.753 0.000) 7.013 1.789 ( -21.988 8.198 0.000) 23.466 1.835 ( -5.454 -2.372 0.000) 5.947 1.872 ( -8.564 -4.193 0.000) 9.536 2.127 ( -4.342 -6.204 0.000) 7.573 2.226 ( -4.381 2.103 0.000) 4.859 2.518 ( -2.349 5.533 0.000) 6.011 2.556 ( -12.683 -5.002 0.000) 13.633 2.814 ( 2.243 -2.337 0.000) 3.240 3.107 ( 3.712 -7.743 0.000) 8.586 3.241 ( 6.036 -1.313 0.000) 6.177 3.274 ( -1.334 0.361 0.000) 1.382 3.573 ( 6.164 5.631 0.000) 8.349 4.118 ( -7.808 1.379 0.000) 7.929 4.208 ( -6.378 0.392 0.000) 6.390 4.322 ( -10.859 -1.126 0.000) 10.917 4.337 ( -1.793 -2.692 0.000) 3.234 4.544 ( 0.602 1.823 0.000) 1.919 4.657 ( 0.295 -0.417 0.000) 0.510 4.658 ( -2.781 1.090 0.000) 2.987 4.920 ( -1.937 -3.657 0.000) 4.138 4.999 ( -0.926 -1.463 0.000) 1.731 5.016 ( 1.985 -2.391 0.000) 3.108 5.374 ( 7.343 -1.270 0.000) 7.452 5.431 ( 6.704 4.787 0.000) 8.237 6.192 ( 3.449 -7.650 0.000) 8.391 6.308 ( 0.312 -0.234 0.000) 0.389 6.378 ( 2.257 -0.855 0.000) 2.414 ======================= Grid point 24 (18/147) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -15.337 11.527 0.000) 19.185 0.543 ( -14.688 13.112 0.000) 19.689 1.085 ( -31.379 23.931 0.000) 39.463 1.449 ( -2.877 1.868 0.000) 3.430 1.763 ( -3.286 -2.352 0.000) 4.041 1.931 ( 0.171 -9.810 0.000) 9.811 2.100 ( -2.619 -7.877 0.000) 8.301 2.136 ( -3.060 3.154 0.000) 4.395 2.384 ( -9.536 -15.515 0.000) 18.212 2.430 ( -2.083 7.989 0.000) 8.256 2.905 ( 5.060 -4.477 0.000) 6.756 3.227 ( 2.474 -11.783 0.000) 12.040 3.241 ( 0.408 7.245 0.000) 7.256 3.332 ( 3.964 4.841 0.000) 6.257 3.632 ( 4.105 8.612 0.000) 9.541 3.957 ( -7.478 -0.645 0.000) 7.506 4.091 ( -4.953 -0.532 0.000) 4.982 4.121 ( -8.898 0.354 0.000) 8.905 4.369 ( 1.163 -4.970 0.000) 5.105 4.522 ( -1.887 -0.797 0.000) 2.048 4.631 ( 0.585 3.231 0.000) 3.284 4.651 ( -3.817 -6.373 0.000) 7.428 4.830 ( -8.603 -4.516 0.000) 9.717 5.035 ( 1.405 -3.405 0.000) 3.684 5.060 ( 1.225 -1.546 0.000) 1.973 5.487 ( 3.496 -0.161 0.000) 3.500 5.504 ( 4.167 5.769 0.000) 7.117 6.284 ( 2.502 -4.170 0.000) 4.863 6.313 ( 0.095 -0.051 0.000) 0.108 6.427 ( 1.821 -1.256 0.000) 2.212 ======================= Grid point 25 (19/147) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 0.000 20.653 0.000) 20.653 0.301 ( 0.000 24.832 0.000) 24.832 0.433 ( 0.000 36.167 0.000) 36.167 1.411 ( 0.000 1.628 0.000) 1.628 1.742 ( -0.000 -1.635 0.000) 1.635 1.930 ( -0.000 -5.747 0.000) 5.747 2.082 ( 0.000 3.960 0.000) 3.960 2.125 ( -0.000 -8.747 0.000) 8.747 2.357 ( 0.000 8.859 0.000) 8.859 2.414 ( -0.000 -17.486 0.000) 17.486 3.059 ( -0.000 -9.784 0.000) 9.784 3.216 ( 0.000 10.275 0.000) 10.275 3.329 ( -0.000 -13.059 0.000) 13.059 3.344 ( 0.000 6.341 0.000) 6.341 3.618 ( 0.000 10.089 0.000) 10.089 3.880 ( -0.000 -1.508 0.000) 1.508 4.022 ( 0.000 0.782 0.000) 0.782 4.037 ( -0.000 -0.308 0.000) 0.308 4.336 ( 0.000 1.458 0.000) 1.458 4.507 ( -0.000 -1.040 0.000) 1.040 4.522 ( -0.000 -5.825 0.000) 5.825 4.620 ( 0.000 2.895 0.000) 2.895 4.741 ( -0.000 -0.997 0.000) 0.997 5.069 ( -0.000 -2.943 0.000) 2.943 5.080 ( -0.000 -0.953 0.000) 0.953 5.498 ( 0.000 5.245 0.000) 5.245 5.530 ( -0.000 -0.006 0.000) 0.006 6.314 ( -0.000 -0.010 0.000) 0.010 6.330 ( -0.000 -1.064 0.000) 1.064 6.453 ( -0.000 -1.035 0.000) 1.035 ======================= Grid point 28 (20/147) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 9.952 0.000 0.000) 9.952 1.663 ( 14.765 0.000 0.000) 14.765 1.903 ( 11.241 0.000 0.000) 11.241 2.014 ( 0.686 0.000 0.000) 0.686 2.083 ( 6.690 0.000 0.000) 6.690 2.330 ( 1.148 0.000 0.000) 1.148 2.358 ( 6.626 0.000 0.000) 6.626 2.556 ( 0.560 0.000 0.000) 0.560 2.605 ( -6.727 -0.000 0.000) 6.727 2.648 ( 6.248 0.000 0.000) 6.248 2.789 ( -10.834 -0.000 0.000) 10.834 2.932 ( 9.503 0.000 0.000) 9.503 3.294 ( 12.938 0.000 0.000) 12.938 3.295 ( -7.880 -0.000 0.000) 7.880 3.451 ( -0.609 -0.000 0.000) 0.609 4.203 ( 5.298 0.000 0.000) 5.298 4.432 ( -1.681 -0.000 0.000) 1.681 4.443 ( 4.651 0.000 0.000) 4.651 4.522 ( 1.639 0.000 0.000) 1.639 4.650 ( 5.511 0.000 0.000) 5.511 4.680 ( 3.388 0.000 0.000) 3.388 4.771 ( 2.224 0.000 0.000) 2.224 4.825 ( -4.659 -0.000 0.000) 4.659 5.022 ( -5.901 -0.000 0.000) 5.901 5.038 ( 2.099 0.000 0.000) 2.099 5.175 ( -0.352 -0.000 0.000) 0.352 5.216 ( -2.301 -0.000 0.000) 2.301 6.118 ( -7.184 -0.000 0.000) 7.184 6.303 ( -0.357 -0.000 0.000) 0.357 6.304 ( -1.164 -0.000 0.000) 1.164 ======================= Grid point 29 (21/147) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 4.964 -0.322 0.000) 4.975 1.891 ( 8.791 -0.118 0.000) 8.792 2.038 ( 1.748 0.452 0.000) 1.805 2.112 ( 9.558 -0.423 0.000) 9.567 2.210 ( 5.054 0.116 0.000) 5.055 2.315 ( -1.211 -0.013 0.000) 1.211 2.402 ( -6.590 0.119 0.000) 6.591 2.533 ( 3.265 5.331 0.000) 6.251 2.541 ( -1.491 0.371 0.000) 1.537 2.644 ( -4.255 -0.846 0.000) 4.338 2.673 ( 0.168 -1.356 0.000) 1.366 2.991 ( -0.279 0.027 0.000) 0.280 3.144 ( -7.536 -4.990 0.000) 9.038 3.409 ( -3.718 1.085 0.000) 3.873 3.662 ( 19.505 1.354 0.000) 19.552 4.290 ( 2.824 -1.040 0.000) 3.009 4.409 ( -0.956 -0.584 0.000) 1.120 4.512 ( 3.668 3.498 0.000) 5.069 4.571 ( 2.627 -2.139 0.000) 3.388 4.714 ( 1.812 3.017 0.000) 3.519 4.743 ( -1.417 -0.193 0.000) 1.430 4.777 ( 4.441 -1.941 0.000) 4.846 4.811 ( 1.203 -2.596 0.000) 2.861 4.886 ( -6.413 0.558 0.000) 6.437 5.073 ( 1.184 0.567 0.000) 1.313 5.174 ( 0.039 1.836 0.000) 1.837 5.196 ( -0.429 -1.396 0.000) 1.460 5.949 ( -9.731 1.913 0.000) 9.917 6.289 ( -0.216 0.498 0.000) 0.543 6.297 ( -0.511 -0.478 0.000) 0.700 ======================= Grid point 30 (22/147) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 1.660 -0.153 0.000) 1.667 1.994 ( 0.938 -0.017 0.000) 0.938 2.052 ( -0.274 1.105 0.000) 1.139 2.198 ( -0.983 1.046 0.000) 1.436 2.241 ( -6.750 0.989 0.000) 6.822 2.251 ( 2.422 -1.165 0.000) 2.688 2.385 ( 4.978 -0.316 0.000) 4.988 2.500 ( 0.639 11.266 0.000) 11.284 2.524 ( 0.309 -0.230 0.000) 0.385 2.607 ( -0.281 -0.309 0.000) 0.418 2.790 ( 6.682 -7.968 0.000) 10.399 2.978 ( -1.452 -0.075 0.000) 1.454 3.072 ( -3.935 -8.461 0.000) 9.332 3.300 ( -6.222 1.221 0.000) 6.340 3.920 ( 9.067 6.635 0.000) 11.235 4.331 ( 0.929 -1.826 0.000) 2.049 4.400 ( -0.655 -1.177 0.000) 1.347 4.510 ( -3.407 1.091 0.000) 3.577 4.603 ( 1.430 1.288 0.000) 1.925 4.723 ( 1.259 4.443 0.000) 4.618 4.736 ( -4.496 0.811 0.000) 4.569 4.819 ( 6.775 -3.992 0.000) 7.864 4.851 ( 0.900 -3.854 0.000) 3.958 4.923 ( 5.848 -2.261 0.000) 6.270 5.069 ( -1.014 0.797 0.000) 1.289 5.153 ( -1.153 2.353 0.000) 2.620 5.201 ( 0.036 -1.450 0.000) 1.451 5.730 ( -11.135 2.477 0.000) 11.407 6.283 ( -0.368 0.102 0.000) 0.382 6.294 ( 0.113 -0.095 0.000) 0.148 ======================= Grid point 31 (23/147) ======================= q-point: (-0.62 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -0.340 0.158 0.000) 0.375 1.924 ( -4.890 0.520 0.000) 4.918 2.017 ( -4.678 -1.522 0.000) 4.919 2.169 ( -1.639 -0.803 0.000) 1.825 2.199 ( 0.361 1.278 0.000) 1.328 2.253 ( -0.887 -1.221 0.000) 1.509 2.403 ( -3.285 0.001 0.000) 3.285 2.490 ( 4.848 9.415 0.000) 10.590 2.539 ( -0.176 0.237 0.000) 0.295 2.660 ( 5.902 1.292 0.000) 6.042 2.881 ( -3.985 -2.340 0.000) 4.621 2.999 ( 5.990 -0.623 0.000) 6.022 3.093 ( 0.069 -10.361 0.000) 10.361 3.193 ( -3.835 -1.808 0.000) 4.240 3.932 ( -2.698 8.688 0.000) 9.098 4.359 ( 1.008 -1.453 0.000) 1.769 4.397 ( -0.425 -1.712 0.000) 1.764 4.450 ( -1.571 0.236 0.000) 1.589 4.559 ( -4.356 -0.923 0.000) 4.452 4.705 ( -0.391 4.483 0.000) 4.500 4.712 ( 1.447 0.345 0.000) 1.487 4.882 ( -0.267 -3.651 0.000) 3.660 4.952 ( 4.047 -0.663 0.000) 4.101 5.036 ( 2.217 -0.773 0.000) 2.347 5.036 ( -1.779 0.457 0.000) 1.837 5.100 ( -1.673 2.703 0.000) 3.179 5.220 ( 0.639 -1.519 0.000) 1.648 5.537 ( -6.329 -2.084 0.000) 6.663 6.275 ( -0.403 -0.119 0.000) 0.420 6.300 ( 0.510 0.085 0.000) 0.517 ======================= Grid point 32 (24/147) ======================= q-point: (-0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -2.247 0.939 0.000) 2.436 1.853 ( -4.210 -3.626 0.000) 5.556 1.884 ( -9.897 -2.132 0.000) 10.124 2.134 ( -5.537 -0.361 0.000) 5.549 2.163 ( -0.446 -5.167 0.000) 5.186 2.213 ( -7.796 0.106 0.000) 7.796 2.360 ( 0.685 2.558 0.000) 2.648 2.495 ( -2.605 -1.363 0.000) 2.940 2.562 ( 7.790 8.700 0.000) 11.677 2.783 ( -5.168 2.375 0.000) 5.688 2.787 ( 8.552 4.292 0.000) 9.569 3.073 ( 2.461 2.699 0.000) 3.652 3.176 ( -0.268 -9.795 0.000) 9.798 3.197 ( 1.443 -6.179 0.000) 6.345 3.748 ( -11.032 5.139 0.000) 12.170 4.346 ( -4.711 -1.098 0.000) 4.837 4.407 ( 0.323 -2.128 0.000) 2.152 4.425 ( 1.087 2.259 0.000) 2.507 4.548 ( 1.361 -2.483 0.000) 2.832 4.659 ( -1.502 3.924 0.000) 4.202 4.746 ( 1.399 -1.771 0.000) 2.257 4.884 ( -1.263 -2.572 0.000) 2.866 4.922 ( -5.925 6.071 0.000) 8.483 4.993 ( -3.062 -0.616 0.000) 3.123 5.015 ( 1.720 3.638 0.000) 4.024 5.094 ( -0.581 0.003 0.000) 0.582 5.213 ( -0.769 -0.501 0.000) 0.918 5.576 ( 4.326 -11.010 0.000) 11.830 6.271 ( -0.044 -0.129 0.000) 0.136 6.311 ( 0.560 0.013 0.000) 0.560 ======================= Grid point 33 (25/147) ======================= q-point: (-0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -5.492 3.121 0.000) 6.317 1.650 ( -14.119 0.857 0.000) 14.145 1.787 ( -6.609 -6.796 0.000) 9.480 1.983 ( -10.764 1.521 0.000) 10.870 2.043 ( -7.593 -1.134 0.000) 7.678 2.221 ( 0.875 -9.753 0.000) 9.792 2.268 ( -7.548 -0.585 0.000) 7.570 2.536 ( 3.797 -0.539 0.000) 3.835 2.662 ( -3.830 5.158 0.000) 6.424 2.678 ( 7.045 4.825 0.000) 8.539 2.915 ( 6.660 4.585 0.000) 8.086 3.068 ( -2.630 4.707 0.000) 5.392 3.130 ( -7.085 -1.865 0.000) 7.327 3.304 ( 5.611 -6.080 0.000) 8.273 3.482 ( -14.155 -1.543 0.000) 14.239 4.269 ( -2.060 0.625 0.000) 2.153 4.420 ( -2.219 0.691 0.000) 2.324 4.433 ( 0.829 -2.163 0.000) 2.316 4.550 ( -3.691 -1.695 0.000) 4.061 4.610 ( -1.256 3.299 0.000) 3.530 4.751 ( -2.603 2.538 0.000) 3.636 4.820 ( 0.898 1.959 0.000) 2.155 4.867 ( -2.057 0.034 0.000) 2.057 4.923 ( -4.384 -3.336 0.000) 5.509 5.043 ( 2.469 1.628 0.000) 2.958 5.090 ( 2.031 1.231 0.000) 2.375 5.234 ( 2.837 -0.786 0.000) 2.944 5.750 ( 5.488 -12.858 0.000) 13.980 6.276 ( 0.470 -0.196 0.000) 0.509 6.322 ( 0.587 -0.099 0.000) 0.595 ======================= Grid point 34 (26/147) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -9.887 6.488 0.000) 11.825 1.338 ( -16.052 4.759 0.000) 16.743 1.704 ( -6.262 -9.877 0.000) 11.695 1.757 ( -10.586 1.978 0.000) 10.770 1.914 ( -7.018 -2.000 0.000) 7.298 2.140 ( -6.727 -3.902 0.000) 7.776 2.256 ( -2.943 -5.841 0.000) 6.541 2.483 ( -13.146 5.889 0.000) 14.405 2.590 ( 1.748 1.618 0.000) 2.382 2.784 ( 1.830 2.393 0.000) 3.012 2.834 ( -13.063 5.153 0.000) 14.043 2.979 ( 1.780 -0.676 0.000) 1.904 3.064 ( -0.259 -3.087 0.000) 3.098 3.299 ( -5.098 -3.268 0.000) 6.056 3.471 ( 8.840 -0.906 0.000) 8.886 4.248 ( -0.975 1.529 0.000) 1.814 4.317 ( -7.303 -1.445 0.000) 7.445 4.436 ( -7.786 0.349 0.000) 7.794 4.437 ( -3.117 -1.964 0.000) 3.684 4.576 ( 0.309 3.430 0.000) 3.444 4.694 ( -0.823 4.008 0.000) 4.091 4.765 ( -6.483 0.738 0.000) 6.525 4.851 ( 1.279 -2.197 0.000) 2.542 4.924 ( 1.052 -4.083 0.000) 4.216 5.032 ( -2.790 -1.119 0.000) 3.006 5.199 ( 7.675 -0.371 0.000) 7.684 5.342 ( 8.505 2.269 0.000) 8.802 5.930 ( 5.518 -11.553 0.000) 12.803 6.291 ( 0.787 -0.336 0.000) 0.855 6.337 ( 0.945 -0.355 0.000) 1.009 ======================= Grid point 35 (27/147) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -13.967 11.044 0.000) 17.806 1.015 ( -12.366 10.011 0.000) 15.910 1.574 ( -6.740 2.031 0.000) 7.040 1.690 ( -2.082 -13.255 0.000) 13.417 1.801 ( -6.110 -3.130 0.000) 6.865 2.010 ( -24.100 15.299 0.000) 28.546 2.056 ( -5.096 -5.625 0.000) 7.590 2.219 ( -6.125 -3.493 0.000) 7.051 2.519 ( -16.928 -0.666 0.000) 16.941 2.580 ( -0.665 4.768 0.000) 4.814 2.778 ( -0.917 -3.593 0.000) 3.708 3.021 ( 0.790 -6.611 0.000) 6.658 3.202 ( 8.594 -5.234 0.000) 10.063 3.284 ( 1.457 1.025 0.000) 1.782 3.629 ( 7.892 3.580 0.000) 8.666 4.121 ( -9.726 -1.097 0.000) 9.787 4.229 ( -5.776 3.214 0.000) 6.610 4.305 ( -3.028 -2.554 0.000) 3.961 4.314 ( -9.435 -0.234 0.000) 9.438 4.563 ( -1.827 1.228 0.000) 2.201 4.657 ( -1.960 0.526 0.000) 2.029 4.676 ( -0.685 1.980 0.000) 2.095 4.875 ( -1.970 -3.574 0.000) 4.080 4.975 ( -2.954 -2.551 0.000) 3.903 4.982 ( 2.290 -3.205 0.000) 3.939 5.351 ( 6.628 -2.596 0.000) 7.119 5.497 ( 9.205 6.189 0.000) 11.092 6.097 ( 5.617 -8.028 0.000) 9.798 6.306 ( 0.479 -0.213 0.000) 0.525 6.366 ( 1.693 -1.091 0.000) 2.014 ======================= Grid point 36 (28/147) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -4.620 20.360 0.000) 20.877 0.713 ( -10.532 14.640 0.000) 18.034 1.383 ( -25.079 25.224 0.000) 35.569 1.475 ( -2.385 2.492 0.000) 3.449 1.724 ( -3.810 -4.033 0.000) 5.548 1.794 ( 2.061 -13.217 0.000) 13.377 2.011 ( -3.202 -6.915 0.000) 7.621 2.130 ( -6.672 -8.378 0.000) 10.711 2.234 ( -12.249 -4.517 0.000) 13.056 2.522 ( -1.147 7.328 0.000) 7.417 2.827 ( 2.297 -7.870 0.000) 8.198 3.092 ( 1.082 -10.602 0.000) 10.657 3.314 ( 3.198 4.556 0.000) 5.567 3.373 ( 6.632 0.980 0.000) 6.704 3.721 ( 4.557 6.259 0.000) 7.742 3.945 ( -8.618 -1.445 0.000) 8.738 4.088 ( -5.757 0.204 0.000) 5.760 4.129 ( -8.010 1.119 0.000) 8.088 4.317 ( 1.217 -3.271 0.000) 3.490 4.507 ( -2.939 -1.651 0.000) 3.371 4.588 ( -7.541 -3.728 0.000) 8.412 4.680 ( 1.736 4.681 0.000) 4.993 4.785 ( -7.405 -3.345 0.000) 8.126 4.986 ( 0.591 -4.595 0.000) 4.633 5.037 ( 1.437 -2.365 0.000) 2.767 5.467 ( 3.573 -2.582 0.000) 4.408 5.596 ( 5.210 8.592 0.000) 10.048 6.236 ( 4.946 -3.932 0.000) 6.319 6.312 ( 0.163 -0.036 0.000) 0.167 6.408 ( 1.500 -1.783 0.000) 2.330 ======================= Grid point 37 (29/147) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 19.197 0.000) 19.197 0.588 ( 0.000 23.183 0.000) 23.183 0.861 ( 0.000 35.559 0.000) 35.559 1.438 ( 0.000 2.829 0.000) 2.829 1.711 ( -0.000 -3.761 0.000) 3.761 1.856 ( -0.000 -6.370 0.000) 6.370 2.024 ( -0.000 -7.967 0.000) 7.967 2.125 ( 0.000 3.083 0.000) 3.083 2.161 ( -0.000 -23.734 0.000) 23.734 2.462 ( 0.000 8.498 0.000) 8.498 2.929 ( -0.000 -11.444 0.000) 11.444 3.175 ( -0.000 -12.485 0.000) 12.485 3.330 ( 0.000 7.386 0.000) 7.386 3.418 ( 0.000 5.807 0.000) 5.807 3.724 ( 0.000 7.702 0.000) 7.702 3.856 ( -0.000 -2.378 0.000) 2.378 4.031 ( -0.000 -0.693 0.000) 0.693 4.036 ( 0.000 1.526 0.000) 1.526 4.360 ( 0.000 2.458 0.000) 2.458 4.439 ( -0.000 -7.163 0.000) 7.163 4.488 ( -0.000 -1.981 0.000) 1.981 4.668 ( 0.000 4.948 0.000) 4.948 4.724 ( -0.000 -1.837 0.000) 1.837 5.022 ( -0.000 -4.697 0.000) 4.697 5.063 ( -0.000 -1.802 0.000) 1.802 5.514 ( -0.000 -1.661 0.000) 1.661 5.592 ( 0.000 8.844 0.000) 8.844 6.312 ( -0.000 -2.084 0.000) 2.084 6.313 ( 0.000 0.006 0.000) 0.006 6.436 ( -0.000 -1.836 0.000) 1.836 ======================= Grid point 42 (30/147) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 1.765 0.000 0.000) 1.765 1.993 ( 1.360 0.000 0.000) 1.360 2.059 ( -0.474 -0.000 0.000) 0.474 2.207 ( -1.351 -0.000 0.000) 1.351 2.242 ( 2.971 0.000 0.000) 2.971 2.247 ( -7.129 -0.000 0.000) 7.129 2.383 ( 4.851 0.000 0.000) 4.851 2.522 ( 0.388 0.000 0.000) 0.388 2.605 ( 0.005 0.000 0.000) 0.005 2.627 ( -1.313 -0.000 0.000) 1.313 2.682 ( 6.414 0.000 0.000) 6.414 2.979 ( -0.605 -0.000 0.000) 0.605 3.021 ( -2.731 -0.000 0.000) 2.731 3.308 ( -6.766 -0.000 0.000) 6.766 3.963 ( 9.857 0.000 0.000) 9.857 4.318 ( 1.112 0.000 0.000) 1.112 4.392 ( -0.681 -0.000 0.000) 0.681 4.517 ( -4.186 -0.000 0.000) 4.186 4.613 ( 0.561 0.000 0.000) 0.561 4.743 ( -4.588 -0.000 0.000) 4.588 4.761 ( 1.647 0.000 0.000) 1.647 4.791 ( 7.842 0.000 0.000) 7.842 4.817 ( 0.480 0.000 0.000) 0.480 4.909 ( 5.752 0.000 0.000) 5.752 5.074 ( -1.119 -0.000 0.000) 1.119 5.174 ( -1.054 -0.000 0.000) 1.054 5.185 ( -0.027 -0.000 0.000) 0.027 5.745 ( -11.726 -0.000 0.000) 11.726 6.284 ( -0.577 -0.000 0.000) 0.577 6.293 ( 0.313 0.000 0.000) 0.313 ======================= Grid point 43 (31/147) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -0.187 0.053 0.000) 0.194 1.934 ( -5.963 0.799 0.000) 6.016 2.000 ( -5.749 -1.076 0.000) 5.849 2.163 ( -2.591 -0.270 0.000) 2.605 2.216 ( -1.138 1.487 0.000) 1.873 2.237 ( 0.642 -1.459 0.000) 1.594 2.403 ( -2.791 -0.033 0.000) 2.792 2.541 ( -0.153 0.089 0.000) 0.177 2.614 ( 4.310 9.885 0.000) 10.784 2.671 ( 7.020 0.505 0.000) 7.039 2.810 ( 1.986 -8.548 0.000) 8.776 2.974 ( 0.708 -1.882 0.000) 2.011 3.033 ( 2.708 -0.896 0.000) 2.852 3.178 ( -5.725 -0.664 0.000) 5.763 4.009 ( -4.246 3.608 0.000) 5.572 4.343 ( 1.066 -0.875 0.000) 1.379 4.382 ( -0.492 -0.679 0.000) 0.838 4.454 ( -0.612 0.255 0.000) 0.663 4.550 ( -5.226 -0.462 0.000) 5.247 4.716 ( 0.684 0.266 0.000) 0.734 4.759 ( -0.427 4.053 0.000) 4.076 4.835 ( -0.191 -3.747 0.000) 3.752 4.947 ( 5.803 -0.206 0.000) 5.806 5.022 ( 5.290 -0.946 0.000) 5.374 5.041 ( -2.067 0.215 0.000) 2.078 5.133 ( -2.464 2.144 0.000) 3.267 5.199 ( 1.039 -1.613 0.000) 1.919 5.522 ( -10.186 -0.516 0.000) 10.199 6.274 ( -0.400 -0.041 0.000) 0.402 6.301 ( 0.485 0.028 0.000) 0.486 ======================= Grid point 44 (32/147) ======================= q-point: (-0.62 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -1.675 0.507 0.000) 1.750 1.817 ( -6.035 -2.070 0.000) 6.380 1.864 ( -8.781 -1.233 0.000) 8.868 2.114 ( -3.245 -2.873 0.000) 4.335 2.130 ( -5.588 -0.278 0.000) 5.595 2.213 ( -7.764 -0.050 0.000) 7.764 2.391 ( 2.803 2.343 0.000) 3.653 2.478 ( -4.993 -1.418 0.000) 5.191 2.668 ( 6.271 8.133 0.000) 10.270 2.812 ( -2.232 2.903 0.000) 3.662 2.836 ( 10.566 3.570 0.000) 11.152 3.051 ( 1.565 -10.127 0.000) 10.247 3.102 ( 3.921 1.596 0.000) 4.233 3.130 ( -0.680 -4.701 0.000) 4.750 3.794 ( -14.672 2.554 0.000) 14.893 4.336 ( -3.220 -0.554 0.000) 3.268 4.385 ( 0.299 -1.339 0.000) 1.372 4.453 ( 0.616 2.466 0.000) 2.541 4.516 ( 0.941 -2.736 0.000) 2.893 4.711 ( -1.524 4.499 0.000) 4.750 4.731 ( 0.523 -0.742 0.000) 0.908 4.843 ( -1.348 -3.977 0.000) 4.199 4.979 ( -2.081 2.917 0.000) 3.583 4.991 ( -3.294 0.038 0.000) 3.294 5.056 ( -1.102 3.119 0.000) 3.308 5.108 ( 2.650 2.333 0.000) 3.530 5.207 ( -1.483 -0.464 0.000) 1.554 5.453 ( 1.199 -9.010 0.000) 9.090 6.270 ( -0.008 -0.040 0.000) 0.040 6.310 ( 0.474 -0.030 0.000) 0.475 ======================= Grid point 45 (33/147) ======================= q-point: (-0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -3.896 2.286 0.000) 4.517 1.666 ( -10.953 1.256 0.000) 11.024 1.721 ( -7.227 -3.440 0.000) 8.004 1.996 ( -10.316 0.720 0.000) 10.341 2.029 ( -8.214 -1.128 0.000) 8.291 2.102 ( -1.341 -9.575 0.000) 9.669 2.269 ( -9.574 0.520 0.000) 9.588 2.530 ( 4.819 -0.486 0.000) 4.843 2.695 ( -3.680 1.725 0.000) 4.064 2.774 ( 5.365 9.392 0.000) 10.817 2.974 ( 4.740 5.340 0.000) 7.140 3.085 ( -4.934 -4.248 0.000) 6.511 3.131 ( 1.131 4.063 0.000) 4.217 3.226 ( 7.680 -6.777 0.000) 10.242 3.458 ( -18.616 -2.278 0.000) 18.754 4.271 ( -2.333 -0.201 0.000) 2.342 4.409 ( 1.035 -1.656 0.000) 1.953 4.430 ( -3.801 0.938 0.000) 3.915 4.526 ( -2.166 -2.083 0.000) 3.005 4.658 ( -0.991 4.609 0.000) 4.715 4.742 ( -0.382 -1.829 0.000) 1.868 4.841 ( -0.881 -4.141 0.000) 4.233 4.893 ( -1.614 7.626 0.000) 7.795 4.903 ( -6.011 -0.217 0.000) 6.015 5.040 ( -0.453 -1.257 0.000) 1.336 5.132 ( 2.721 4.393 0.000) 5.167 5.229 ( 4.713 0.511 0.000) 4.741 5.594 ( 5.211 -12.983 0.000) 13.990 6.275 ( 0.462 -0.038 0.000) 0.464 6.320 ( 0.458 -0.183 0.000) 0.494 ======================= Grid point 46 (34/147) ======================= q-point: (-0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -7.827 5.856 0.000) 9.776 1.421 ( -10.871 8.876 0.000) 14.034 1.597 ( -8.204 -7.553 0.000) 11.151 1.774 ( -10.705 0.774 0.000) 10.733 1.892 ( -7.572 -1.571 0.000) 7.733 2.101 ( -7.901 -2.491 0.000) 8.284 2.150 ( -1.754 -11.480 0.000) 11.614 2.548 ( -10.374 4.686 0.000) 11.383 2.606 ( 3.036 1.004 0.000) 3.198 2.819 ( -0.560 3.351 0.000) 3.397 2.895 ( -13.477 4.699 0.000) 14.273 2.975 ( -1.611 -0.065 0.000) 1.612 3.035 ( -6.441 -1.763 0.000) 6.678 3.261 ( -1.659 -2.855 0.000) 3.302 3.454 ( 11.535 -1.845 0.000) 11.681 4.255 ( -1.330 -0.216 0.000) 1.347 4.297 ( -7.869 -1.881 0.000) 8.091 4.419 ( -2.049 -1.027 0.000) 2.292 4.444 ( -6.896 0.864 0.000) 6.950 4.622 ( 0.196 4.207 0.000) 4.211 4.727 ( -1.708 0.890 0.000) 1.926 4.770 ( -7.061 0.024 0.000) 7.061 4.847 ( -0.163 1.922 0.000) 1.929 4.873 ( 1.518 -4.346 0.000) 4.603 5.019 ( -3.237 -1.106 0.000) 3.421 5.193 ( 4.992 -0.664 0.000) 5.036 5.379 ( 11.431 4.073 0.000) 12.135 5.790 ( 7.298 -11.647 0.000) 13.745 6.288 ( 0.787 -0.142 0.000) 0.799 6.332 ( 0.651 -0.443 0.000) 0.787 ======================= Grid point 47 (35/147) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -10.314 9.301 0.000) 13.888 1.163 ( -7.472 16.459 0.000) 18.076 1.531 ( -4.226 -12.907 0.000) 13.581 1.596 ( -6.759 1.425 0.000) 6.907 1.765 ( -6.686 -2.651 0.000) 7.193 1.994 ( -5.711 -4.743 0.000) 7.424 2.131 ( -6.450 -5.842 0.000) 8.702 2.187 ( -21.023 8.609 0.000) 22.718 2.542 ( -18.181 4.077 0.000) 18.632 2.630 ( 0.848 3.583 0.000) 3.682 2.735 ( -3.919 -3.161 0.000) 5.035 2.952 ( -1.592 -4.801 0.000) 5.059 3.123 ( 7.996 -7.566 0.000) 11.008 3.294 ( 3.086 0.583 0.000) 3.141 3.658 ( 9.131 1.376 0.000) 9.234 4.098 ( -10.564 -2.461 0.000) 10.847 4.270 ( -9.595 0.728 0.000) 9.623 4.283 ( 1.026 1.349 0.000) 1.694 4.318 ( -7.935 0.893 0.000) 7.985 4.572 ( -4.974 0.412 0.000) 4.991 4.668 ( -3.621 1.157 0.000) 3.801 4.704 ( 1.964 2.627 0.000) 3.280 4.840 ( -2.189 -2.166 0.000) 3.080 4.941 ( -4.617 -2.986 0.000) 5.498 4.941 ( 2.699 -3.581 0.000) 4.484 5.314 ( 5.630 -3.381 0.000) 6.567 5.575 ( 11.207 6.737 0.000) 13.076 6.003 ( 8.376 -7.700 0.000) 11.377 6.303 ( 0.617 -0.137 0.000) 0.632 6.353 ( 1.150 -1.083 0.000) 1.580 ======================= Grid point 48 (36/147) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -8.009 13.130 0.000) 15.380 0.962 ( -1.147 21.357 0.000) 21.387 1.504 ( -1.808 2.126 0.000) 2.791 1.603 ( 1.720 -13.089 0.000) 13.201 1.672 ( -4.827 -4.302 0.000) 6.466 1.685 ( -17.801 18.966 0.000) 26.011 1.936 ( -3.444 -5.833 0.000) 6.774 1.994 ( -14.031 -10.364 0.000) 17.443 2.239 ( -8.944 2.121 0.000) 9.192 2.603 ( -0.317 6.106 0.000) 6.114 2.731 ( -0.272 -7.796 0.000) 7.801 2.978 ( -0.050 -8.405 0.000) 8.405 3.321 ( 5.435 -5.846 0.000) 7.982 3.369 ( 6.376 0.935 0.000) 6.444 3.781 ( 5.118 3.835 0.000) 6.396 3.920 ( -9.017 -2.624 0.000) 9.391 4.093 ( -7.317 0.343 0.000) 7.325 4.149 ( -7.273 2.125 0.000) 7.577 4.302 ( 2.080 1.088 0.000) 2.347 4.484 ( -3.904 -2.161 0.000) 4.462 4.564 ( -7.878 -0.584 0.000) 7.900 4.738 ( 2.692 4.898 0.000) 5.589 4.748 ( -6.524 -2.860 0.000) 7.123 4.931 ( 0.130 -4.358 0.000) 4.359 5.005 ( 1.719 -2.840 0.000) 3.320 5.427 ( 3.311 -4.165 0.000) 5.321 5.702 ( 6.378 9.006 0.000) 11.035 6.188 ( 6.624 -4.256 0.000) 7.873 6.312 ( 0.244 0.011 0.000) 0.244 6.386 ( 1.122 -1.911 0.000) 2.216 ======================= Grid point 49 (37/147) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 16.634 0.000) 16.634 0.849 ( 0.000 20.310 0.000) 20.310 1.279 ( 0.000 34.263 0.000) 34.263 1.476 ( 0.000 3.325 0.000) 3.325 1.653 ( -0.000 -5.778 0.000) 5.778 1.782 ( -0.000 -5.912 0.000) 5.912 1.865 ( -0.000 -25.258 0.000) 25.258 1.938 ( -0.000 -6.451 0.000) 6.451 2.154 ( 0.000 1.725 0.000) 1.725 2.557 ( 0.000 7.432 0.000) 7.432 2.794 ( -0.000 -10.847 0.000) 10.847 3.037 ( -0.000 -10.490 0.000) 10.490 3.379 ( 0.000 0.708 0.000) 0.708 3.464 ( 0.000 1.023 0.000) 1.023 3.803 ( 0.000 5.550 0.000) 5.550 3.826 ( -0.000 -2.530 0.000) 2.530 4.021 ( -0.000 -1.007 0.000) 1.007 4.058 ( 0.000 2.158 0.000) 2.158 4.376 ( -0.000 -2.647 0.000) 2.647 4.393 ( 0.000 2.873 0.000) 2.873 4.460 ( -0.000 -2.701 0.000) 2.701 4.698 ( -0.000 -2.384 0.000) 2.384 4.732 ( 0.000 5.688 0.000) 5.688 4.963 ( -0.000 -4.902 0.000) 4.902 5.038 ( -0.000 -2.410 0.000) 2.410 5.483 ( -0.000 -3.585 0.000) 3.585 5.706 ( 0.000 9.922 0.000) 9.922 6.281 ( -0.000 -3.060 0.000) 3.060 6.314 ( 0.000 0.050 0.000) 0.050 6.411 ( -0.000 -2.223 0.000) 2.223 ======================= Grid point 56 (38/147) ======================= q-point: (-0.69 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -1.468 -0.000 0.000) 1.468 1.805 ( -7.315 -0.000 0.000) 7.315 1.856 ( -7.672 -0.000 0.000) 7.672 2.097 ( -4.409 -0.000 0.000) 4.409 2.128 ( -5.639 -0.000 0.000) 5.639 2.212 ( -7.785 -0.000 0.000) 7.785 2.408 ( 5.492 0.000 0.000) 5.492 2.467 ( -7.690 -0.000 0.000) 7.690 2.722 ( 2.339 0.000 0.000) 2.339 2.847 ( 3.910 0.000 0.000) 3.910 2.860 ( 12.141 0.000 0.000) 12.141 2.967 ( 0.789 0.000 0.000) 0.789 3.099 ( -2.331 -0.000 0.000) 2.331 3.113 ( 4.263 0.000 0.000) 4.263 3.809 ( -16.105 -0.000 0.000) 16.105 4.333 ( -2.763 -0.000 0.000) 2.763 4.377 ( 0.310 0.000 0.000) 0.310 4.482 ( -0.297 -0.000 0.000) 0.297 4.485 ( 1.513 0.000 0.000) 1.513 4.727 ( 0.218 0.000 0.000) 0.218 4.749 ( -1.553 -0.000 0.000) 1.553 4.807 ( -1.405 -0.000 0.000) 1.405 4.991 ( -3.339 -0.000 0.000) 3.339 4.994 ( 0.046 0.000 0.000) 0.046 5.075 ( -4.074 -0.000 0.000) 4.074 5.133 ( 6.520 0.000 0.000) 6.520 5.203 ( -1.472 -0.000 0.000) 1.472 5.390 ( -1.543 -0.000 0.000) 1.543 6.270 ( 0.011 0.000 0.000) 0.011 6.310 ( 0.436 0.000 0.000) 0.436 ======================= Grid point 58 (39/147) ======================= q-point: (-0.62 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -2.893 0.843 0.000) 3.013 1.658 ( -8.565 -1.270 0.000) 8.659 1.722 ( -5.951 1.681 0.000) 6.184 2.004 ( -10.221 0.783 0.000) 10.251 2.011 ( -4.873 -4.707 0.000) 6.775 2.016 ( -8.556 -1.105 0.000) 8.627 2.276 ( -10.783 0.431 0.000) 10.791 2.525 ( 5.527 -0.215 0.000) 5.531 2.709 ( -3.348 0.567 0.000) 3.396 2.883 ( 2.955 7.886 0.000) 8.421 3.017 ( -0.188 -6.102 0.000) 6.105 3.038 ( 0.371 4.762 0.000) 4.776 3.150 ( 12.062 -5.359 0.000) 13.199 3.171 ( 2.130 2.036 0.000) 2.947 3.435 ( -21.923 -1.192 0.000) 21.955 4.268 ( -2.717 -0.192 0.000) 2.724 4.396 ( 1.286 -0.583 0.000) 1.411 4.441 ( -5.901 0.666 0.000) 5.938 4.505 ( -0.028 -1.190 0.000) 1.190 4.715 ( -0.527 4.628 0.000) 4.658 4.726 ( -0.397 -0.697 0.000) 0.802 4.786 ( -1.730 -4.627 0.000) 4.940 4.904 ( -5.809 0.102 0.000) 5.810 4.971 ( -2.999 4.762 0.000) 5.628 5.021 ( 0.447 -1.893 0.000) 1.945 5.164 ( -0.966 0.712 0.000) 1.201 5.267 ( 8.932 5.183 0.000) 10.327 5.454 ( 4.580 -9.158 0.000) 10.239 6.275 ( 0.469 0.008 0.000) 0.469 6.318 ( 0.375 -0.091 0.000) 0.386 ======================= Grid point 59 (40/147) ======================= q-point: (-0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -6.176 3.667 0.000) 7.183 1.495 ( -8.702 -1.235 0.000) 8.790 1.577 ( -6.206 8.298 0.000) 10.363 1.776 ( -10.885 -0.137 0.000) 10.886 1.877 ( -7.830 -1.016 0.000) 7.895 1.998 ( -2.372 -12.928 0.000) 13.144 2.081 ( -8.993 -0.896 0.000) 9.038 2.590 ( -8.878 2.247 0.000) 9.158 2.615 ( 3.806 0.473 0.000) 3.836 2.863 ( -4.178 3.757 0.000) 5.619 2.934 ( -13.031 1.353 0.000) 13.101 2.976 ( -4.036 0.167 0.000) 4.039 3.021 ( -10.528 -0.572 0.000) 10.544 3.234 ( 1.778 -1.581 0.000) 2.380 3.432 ( 13.495 -1.516 0.000) 13.580 4.249 ( -0.760 -0.454 0.000) 0.885 4.276 ( -9.301 -1.499 0.000) 9.421 4.411 ( -1.016 -0.324 0.000) 1.067 4.453 ( -5.785 0.641 0.000) 5.821 4.675 ( -0.650 4.531 0.000) 4.577 4.722 ( -0.767 -0.869 0.000) 1.159 4.762 ( -6.513 -1.542 0.000) 6.693 4.826 ( 1.462 -3.141 0.000) 3.465 4.884 ( -2.805 3.233 0.000) 4.280 5.007 ( -4.095 -0.859 0.000) 4.184 5.184 ( 3.231 -0.606 0.000) 3.287 5.441 ( 12.860 6.261 0.000) 14.303 5.657 ( 9.510 -10.550 0.000) 14.203 6.287 ( 0.761 -0.021 0.000) 0.761 6.327 ( 0.474 -0.314 0.000) 0.569 ======================= Grid point 60 (41/147) ======================= q-point: (-0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -9.338 6.679 0.000) 11.481 1.353 ( -4.787 6.565 0.000) 8.125 1.414 ( -5.583 2.180 0.000) 5.993 1.608 ( -6.458 0.744 0.000) 6.500 1.740 ( -6.861 -1.715 0.000) 7.072 1.945 ( -6.573 -3.324 0.000) 7.366 2.010 ( -6.140 -12.169 0.000) 13.630 2.283 ( -18.532 5.560 0.000) 19.348 2.601 ( -15.726 4.547 0.000) 16.370 2.665 ( 2.106 2.219 0.000) 3.059 2.715 ( -6.846 0.627 0.000) 6.874 2.907 ( -3.369 -2.836 0.000) 4.404 3.029 ( 3.936 -7.929 0.000) 8.852 3.297 ( 3.891 0.079 0.000) 3.892 3.665 ( 10.035 0.051 0.000) 10.035 4.069 ( -11.055 -2.165 0.000) 11.265 4.252 ( -5.651 -1.654 0.000) 5.888 4.325 ( -1.814 3.242 0.000) 3.715 4.332 ( -6.604 1.328 0.000) 6.736 4.574 ( -7.392 -0.075 0.000) 7.392 4.681 ( -3.847 0.911 0.000) 3.953 4.736 ( 3.648 2.661 0.000) 4.515 4.828 ( -3.188 0.191 0.000) 3.194 4.899 ( 3.204 -3.330 0.000) 4.621 4.905 ( -5.591 -2.981 0.000) 6.336 5.274 ( 4.410 -3.052 0.000) 5.363 5.657 ( 12.528 6.909 0.000) 14.307 5.913 ( 10.808 -7.334 0.000) 13.062 6.302 ( 0.697 -0.061 0.000) 0.700 6.342 ( 0.744 -0.801 0.000) 1.093 ======================= Grid point 61 (42/147) ======================= q-point: (-0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -6.852 9.378 0.000) 11.615 1.201 ( -2.837 17.727 0.000) 17.952 1.406 ( 0.244 -15.782 0.000) 15.784 1.523 ( -1.536 1.082 0.000) 1.879 1.632 ( -5.512 -2.082 0.000) 5.892 1.830 ( -14.459 -3.203 0.000) 14.810 1.870 ( -3.673 -5.199 0.000) 6.365 1.981 ( -8.804 12.547 0.000) 15.328 2.277 ( -11.290 5.252 0.000) 12.452 2.650 ( -2.116 -5.314 0.000) 5.720 2.667 ( 0.421 4.616 0.000) 4.635 2.893 ( -0.882 -5.846 0.000) 5.913 3.199 ( 5.469 -13.488 0.000) 14.554 3.380 ( 4.871 0.517 0.000) 4.898 3.815 ( 5.953 1.902 0.000) 6.250 3.887 ( -8.847 -2.715 0.000) 9.254 4.091 ( -8.146 -0.657 0.000) 8.173 4.178 ( -6.849 2.677 0.000) 7.354 4.338 ( 3.082 4.159 0.000) 5.177 4.457 ( -4.837 -2.221 0.000) 5.323 4.569 ( -7.063 1.361 0.000) 7.193 4.717 ( -6.385 -2.160 0.000) 6.740 4.793 ( 3.378 4.173 0.000) 5.369 4.885 ( -0.010 -3.239 0.000) 3.239 4.971 ( 2.049 -2.834 0.000) 3.497 5.372 ( 2.869 -4.787 0.000) 5.581 5.807 ( 7.289 8.552 0.000) 11.237 6.134 ( 7.602 -4.915 0.000) 9.052 6.312 ( 0.326 0.054 0.000) 0.331 6.364 ( 0.766 -1.608 0.000) 1.781 ======================= Grid point 62 (43/147) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 12.575 0.000) 12.575 1.067 ( 0.000 15.996 0.000) 15.996 1.514 ( 0.000 3.050 0.000) 3.050 1.557 ( -0.000 -20.441 0.000) 20.441 1.582 ( -0.000 -5.388 0.000) 5.388 1.688 ( 0.000 28.753 0.000) 28.753 1.719 ( -0.000 -4.538 0.000) 4.538 1.867 ( -0.000 -5.593 0.000) 5.593 2.167 ( 0.000 0.418 0.000) 0.418 2.637 ( 0.000 5.954 0.000) 5.954 2.677 ( -0.000 -8.544 0.000) 8.544 2.928 ( -0.000 -7.740 0.000) 7.740 3.331 ( -0.000 -9.670 0.000) 9.670 3.453 ( -0.000 -1.546 0.000) 1.546 3.797 ( -0.000 -2.147 0.000) 2.147 3.859 ( 0.000 3.824 0.000) 3.824 4.008 ( -0.000 -1.082 0.000) 1.082 4.087 ( 0.000 2.521 0.000) 2.521 4.384 ( 0.000 3.720 0.000) 3.720 4.425 ( -0.000 -3.027 0.000) 3.027 4.427 ( 0.000 2.785 0.000) 2.785 4.669 ( -0.000 -2.526 0.000) 2.526 4.798 ( 0.000 5.190 0.000) 5.190 4.909 ( -0.000 -3.980 0.000) 3.980 5.007 ( -0.000 -2.621 0.000) 2.621 5.430 ( -0.000 -4.983 0.000) 4.983 5.824 ( 0.000 9.607 0.000) 9.607 6.239 ( -0.000 -4.035 0.000) 4.035 6.315 ( 0.000 0.103 0.000) 0.103 6.384 ( -0.000 -2.117 0.000) 2.117 ======================= Grid point 71 (44/147) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -5.491 -0.000 0.000) 5.491 1.477 ( -9.812 -0.000 0.000) 9.812 1.664 ( -1.447 -0.000 0.000) 1.447 1.775 ( -11.004 -0.000 0.000) 11.004 1.870 ( -7.921 -0.000 0.000) 7.921 1.894 ( -4.722 -0.000 0.000) 4.722 2.077 ( -9.438 -0.000 0.000) 9.438 2.603 ( -8.408 -0.000 0.000) 8.408 2.617 ( 4.062 0.000 0.000) 4.062 2.893 ( -4.364 -0.000 0.000) 4.364 2.934 ( -15.706 -0.000 0.000) 15.706 2.977 ( -4.957 -0.000 0.000) 4.957 3.019 ( -10.250 -0.000 0.000) 10.250 3.225 ( 3.017 0.000 0.000) 3.017 3.422 ( 14.257 0.000 0.000) 14.257 4.246 ( 0.516 0.000 0.000) 0.516 4.266 ( -10.911 -0.000 0.000) 10.911 4.410 ( -0.600 -0.000 0.000) 0.600 4.457 ( -5.314 -0.000 0.000) 5.314 4.716 ( -0.424 -0.000 0.000) 0.424 4.727 ( -5.017 -0.000 0.000) 5.017 4.727 ( -0.529 -0.000 0.000) 0.529 4.807 ( -0.311 -0.000 0.000) 0.311 4.906 ( -3.599 -0.000 0.000) 3.599 5.001 ( -4.772 -0.000 0.000) 4.772 5.180 ( 2.758 0.000 0.000) 2.758 5.511 ( 13.165 0.000 0.000) 13.165 5.560 ( 10.533 0.000 0.000) 10.533 6.287 ( 0.746 0.000 0.000) 0.746 6.325 ( 0.416 0.000 0.000) 0.416 ======================= Grid point 73 (45/147) ======================= q-point: (-0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -9.343 2.410 0.000) 9.649 1.302 ( -8.489 -3.497 0.000) 9.181 1.591 ( -2.478 14.533 0.000) 14.743 1.616 ( -5.428 0.573 0.000) 5.459 1.723 ( -7.086 -0.982 0.000) 7.154 1.856 ( -4.677 -12.256 0.000) 13.118 1.917 ( -7.421 -1.144 0.000) 7.508 2.322 ( -18.231 1.396 0.000) 18.285 2.626 ( -11.159 0.318 0.000) 11.164 2.683 ( 2.881 0.754 0.000) 2.978 2.756 ( -7.799 4.343 0.000) 8.927 2.884 ( -4.369 -0.931 0.000) 4.467 2.945 ( -2.057 -5.167 0.000) 5.561 3.297 ( 4.260 -0.045 0.000) 4.260 3.664 ( 10.549 -0.147 0.000) 10.550 4.050 ( -11.294 -0.847 0.000) 11.325 4.237 ( -5.240 -0.645 0.000) 5.280 4.345 ( -5.773 0.634 0.000) 5.808 4.352 ( -1.344 1.178 0.000) 1.788 4.572 ( -8.648 -0.107 0.000) 8.649 4.688 ( -3.125 0.273 0.000) 3.137 4.763 ( 4.183 1.474 0.000) 4.435 4.842 ( -4.698 2.004 0.000) 5.107 4.867 ( 3.681 -1.727 0.000) 4.066 4.871 ( -5.662 -2.703 0.000) 6.274 5.247 ( 3.476 -1.275 0.000) 3.702 5.739 ( 12.955 6.685 0.000) 14.578 5.828 ( 12.422 -6.802 0.000) 14.163 6.302 ( 0.725 -0.014 0.000) 0.726 6.335 ( 0.538 -0.296 0.000) 0.614 ======================= Grid point 74 (46/147) ======================= q-point: (-0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -6.816 4.247 0.000) 8.031 1.227 ( -2.892 -9.824 0.000) 10.241 1.401 ( -8.201 11.815 0.000) 14.382 1.539 ( -1.797 1.844 0.000) 2.575 1.617 ( -4.807 -0.964 0.000) 4.902 1.760 ( -9.688 -5.908 0.000) 11.348 1.815 ( -4.310 -3.752 0.000) 5.714 2.099 ( -1.838 4.871 0.000) 5.207 2.380 ( -12.010 10.151 0.000) 15.725 2.620 ( -3.355 1.281 0.000) 3.591 2.712 ( 1.161 2.912 0.000) 3.135 2.838 ( -1.587 -3.361 0.000) 3.716 3.018 ( 2.314 -15.855 0.000) 16.023 3.383 ( 4.321 -0.031 0.000) 4.321 3.830 ( 6.763 0.705 0.000) 6.800 3.860 ( -8.500 -1.590 0.000) 8.648 4.082 ( -8.184 -0.653 0.000) 8.210 4.208 ( -6.637 2.027 0.000) 6.940 4.384 ( 3.795 2.977 0.000) 4.823 4.434 ( -5.611 -1.579 0.000) 5.829 4.590 ( -6.079 1.709 0.000) 6.314 4.697 ( -6.736 -1.169 0.000) 6.837 4.835 ( 3.730 2.775 0.000) 4.649 4.856 ( 0.052 -1.654 0.000) 1.655 4.940 ( 2.368 -2.174 0.000) 3.215 5.320 ( 2.381 -3.449 0.000) 4.191 5.904 ( 7.850 7.595 0.000) 10.923 6.070 ( 8.125 -5.656 0.000) 9.900 6.313 ( 0.403 0.059 0.000) 0.408 6.349 ( 0.500 -0.928 0.000) 1.055 ======================= Grid point 75 (47/147) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.000 6.844 0.000) 6.844 1.224 ( 0.000 10.091 0.000) 10.091 1.307 ( -0.000 -18.272 0.000) 18.272 1.538 ( -0.000 -1.705 0.000) 1.705 1.546 ( 0.000 2.118 0.000) 2.118 1.677 ( -0.000 -2.415 0.000) 2.415 1.802 ( -0.000 -5.236 0.000) 5.236 2.042 ( 0.000 27.307 0.000) 27.307 2.166 ( -0.000 -0.396 0.000) 0.396 2.600 ( -0.000 -3.810 0.000) 3.810 2.699 ( 0.000 4.369 0.000) 4.369 2.852 ( -0.000 -5.092 0.000) 5.092 3.159 ( -0.000 -17.972 0.000) 17.972 3.439 ( -0.000 -0.921 0.000) 0.921 3.776 ( -0.000 -1.416 0.000) 1.416 3.895 ( 0.000 2.312 0.000) 2.312 3.996 ( -0.000 -0.840 0.000) 0.840 4.116 ( 0.000 2.295 0.000) 2.295 4.391 ( -0.000 -2.651 0.000) 2.651 4.446 ( 0.000 5.640 0.000) 5.640 4.457 ( 0.000 2.211 0.000) 2.211 4.640 ( -0.000 -2.123 0.000) 2.123 4.853 ( 0.000 3.853 0.000) 3.853 4.870 ( -0.000 -2.467 0.000) 2.467 4.977 ( -0.000 -2.335 0.000) 2.335 5.370 ( -0.000 -4.795 0.000) 4.795 5.933 ( 0.000 8.609 0.000) 8.609 6.185 ( -0.000 -5.032 0.000) 5.032 6.316 ( 0.000 0.134 0.000) 0.134 6.362 ( -0.000 -1.543 0.000) 1.543 ======================= Grid point 86 (48/147) ======================= q-point: (-0.54 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -7.037 -0.000 0.000) 7.037 1.164 ( -4.150 -0.000 0.000) 4.150 1.483 ( -13.468 -0.000 0.000) 13.468 1.556 ( -1.755 -0.000 0.000) 1.755 1.608 ( -4.205 -0.000 0.000) 4.205 1.717 ( -4.947 -0.000 0.000) 4.947 1.790 ( -4.884 -0.000 0.000) 4.884 2.122 ( -1.112 -0.000 0.000) 1.112 2.445 ( -8.945 -0.000 0.000) 8.945 2.665 ( -3.525 -0.000 0.000) 3.525 2.732 ( 1.774 0.000 0.000) 1.774 2.816 ( -2.166 -0.000 0.000) 2.166 2.886 ( -0.634 -0.000 0.000) 0.634 3.382 ( 4.132 0.000 0.000) 4.132 3.834 ( 7.100 0.000 0.000) 7.100 3.851 ( -8.327 -0.000 0.000) 8.327 4.078 ( -8.135 -0.000 0.000) 8.135 4.221 ( -6.553 -0.000 0.000) 6.553 4.402 ( 4.028 0.000 0.000) 4.028 4.424 ( -5.937 -0.000 0.000) 5.937 4.602 ( -5.560 -0.000 0.000) 5.560 4.690 ( -6.981 -0.000 0.000) 6.981 4.846 ( 0.104 0.000 0.000) 0.104 4.853 ( 3.832 0.000 0.000) 3.832 4.925 ( 2.501 0.000 0.000) 2.501 5.298 ( 2.150 0.000 0.000) 2.150 5.974 ( 7.849 0.000 0.000) 7.849 6.012 ( 8.481 0.000 0.000) 8.481 6.313 ( 0.443 0.000 0.000) 0.443 6.343 ( 0.393 0.000 0.000) 0.393 ======================= Grid point 88 (49/147) ======================= q-point: (-0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.000 1.730 0.000) 1.730 1.149 ( -0.000 -7.165 0.000) 7.165 1.304 ( 0.000 3.317 0.000) 3.317 1.537 ( 0.000 0.802 0.000) 0.802 1.563 ( 0.000 0.756 0.000) 0.756 1.660 ( -0.000 -0.550 0.000) 0.550 1.750 ( -0.000 -2.807 0.000) 2.807 2.161 ( -0.000 -0.313 0.000) 0.313 2.291 ( 0.000 11.485 0.000) 11.485 2.609 ( 0.000 5.602 0.000) 5.602 2.741 ( 0.000 2.498 0.000) 2.498 2.805 ( -0.000 -2.653 0.000) 2.653 2.940 ( -0.000 -15.634 0.000) 15.634 3.431 ( -0.000 -0.367 0.000) 0.367 3.764 ( -0.000 -0.493 0.000) 0.493 3.914 ( 0.000 0.785 0.000) 0.785 3.989 ( -0.000 -0.318 0.000) 0.318 4.137 ( 0.000 1.014 0.000) 1.014 4.367 ( -0.000 -1.142 0.000) 1.142 4.477 ( 0.000 0.922 0.000) 0.922 4.499 ( 0.000 2.588 0.000) 2.588 4.621 ( -0.000 -0.907 0.000) 0.907 4.851 ( -0.000 -0.804 0.000) 0.804 4.888 ( 0.000 1.740 0.000) 1.740 4.954 ( -0.000 -1.254 0.000) 1.254 5.326 ( -0.000 -2.099 0.000) 2.099 6.026 ( 0.000 6.703 0.000) 6.703 6.120 ( -0.000 -5.474 0.000) 5.474 6.318 ( 0.000 0.080 0.000) 0.080 6.349 ( -0.000 -0.584 0.000) 0.584 ======================= Grid point 175 (50/147) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.000 0.000 18.990) 18.990 0.427 ( 0.000 0.000 20.481) 20.481 0.830 ( 0.000 0.000 38.286) 38.286 1.335 ( 0.000 0.000 -6.579) 6.579 1.567 ( 0.000 0.000 -15.811) 15.811 1.977 ( 0.000 0.000 0.153) 0.153 2.031 ( 0.000 0.000 -1.375) 1.375 2.213 ( 0.000 0.000 -6.095) 6.095 2.283 ( 0.000 0.000 4.778) 4.778 2.763 ( 0.000 0.000 18.532) 18.532 2.955 ( 0.000 0.000 -3.252) 3.252 3.008 ( 0.000 0.000 -5.836) 5.836 3.267 ( 0.000 0.000 -2.110) 2.110 3.550 ( 0.000 0.000 3.241) 3.241 3.787 ( 0.000 0.000 0.298) 0.298 3.899 ( 0.000 0.000 0.982) 0.982 4.020 ( 0.000 0.000 -1.714) 1.714 4.047 ( 0.000 0.000 2.675) 2.675 4.283 ( 0.000 0.000 -3.576) 3.576 4.288 ( 0.000 0.000 -15.109) 15.109 4.556 ( 0.000 0.000 3.485) 3.485 4.734 ( 0.000 0.000 -1.322) 1.322 4.887 ( 0.000 0.000 0.846) 0.846 5.054 ( 0.000 0.000 -2.947) 2.947 5.111 ( 0.000 0.000 2.051) 2.051 5.212 ( 0.000 0.000 -0.579) 0.579 5.468 ( 0.000 0.000 0.385) 0.385 5.519 ( 0.000 0.000 -1.342) 1.342 6.545 ( 0.000 0.000 7.443) 7.443 6.959 ( 0.000 0.000 -3.035) 3.035 ======================= Grid point 176 (51/147) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 16.859 -0.051 11.127) 20.200 0.633 ( 14.985 -5.930 12.964) 20.683 1.149 ( 25.817 -7.466 26.353) 37.640 1.377 ( 4.160 -1.091 -5.386) 6.892 1.593 ( 3.088 1.420 -15.360) 15.731 2.019 ( 4.399 3.633 0.525) 5.729 2.071 ( 2.903 -2.743 -1.974) 4.455 2.218 ( 2.272 8.013 0.823) 8.369 2.312 ( 2.306 -7.620 -0.977) 8.020 2.718 ( 1.910 11.505 14.506) 18.612 2.948 ( -4.083 0.533 1.202) 4.290 3.041 ( 3.701 -7.860 -8.124) 11.894 3.257 ( -1.759 -1.670 -2.314) 3.352 3.470 ( -5.881 10.796 5.266) 13.374 3.594 ( -7.816 -8.817 5.369) 12.948 3.960 ( 5.256 0.342 -0.435) 5.285 4.078 ( 4.981 0.427 -1.621) 5.256 4.152 ( 9.646 -0.095 2.994) 10.100 4.264 ( -1.336 1.444 -13.686) 13.826 4.465 ( 5.119 0.066 -5.598) 7.586 4.610 ( 2.735 -0.577 1.293) 3.080 4.712 ( -1.826 1.087 -0.629) 2.217 4.906 ( 4.148 3.509 1.425) 5.617 5.063 ( -1.587 1.475 -0.184) 2.174 5.096 ( -1.481 0.383 1.835) 2.389 5.420 ( -0.629 -2.124 -4.383) 4.911 5.479 ( -3.842 0.057 -1.361) 4.077 5.575 ( 16.391 -6.070 -21.555) 27.751 6.524 ( -1.898 0.460 7.460) 7.712 6.790 ( -10.218 3.624 7.652) 13.270 ======================= Grid point 177 (52/147) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 20.220 0.723 4.435) 20.714 0.977 ( 16.529 -5.211 10.838) 20.441 1.495 ( 8.239 -0.862 -3.419) 8.962 1.630 ( 7.063 -0.008 -8.785) 11.272 1.773 ( 23.790 -4.191 6.200) 24.939 2.107 ( 8.769 3.112 7.164) 11.744 2.158 ( 4.021 -2.841 -2.284) 5.427 2.224 ( 2.749 5.539 2.239) 6.576 2.421 ( 3.889 -5.111 -2.210) 6.791 2.731 ( 4.839 6.875 9.726) 12.856 2.873 ( -3.313 -1.407 3.969) 5.357 3.161 ( 4.193 1.532 -5.978) 7.461 3.219 ( -2.118 -0.401 -2.223) 3.096 3.291 ( -6.177 3.924 4.421) 8.550 3.513 ( -5.938 -4.742 0.521) 7.617 4.026 ( 0.085 -0.511 -9.268) 9.282 4.194 ( 6.943 0.610 -1.222) 7.076 4.265 ( 4.750 0.519 -6.218) 7.842 4.379 ( 11.842 1.459 2.958) 12.293 4.520 ( 0.794 -0.973 -0.503) 1.353 4.662 ( 2.783 -0.867 0.863) 3.039 4.666 ( -1.945 -0.213 0.384) 1.994 4.968 ( 1.423 3.274 1.260) 3.786 5.015 ( -0.180 0.207 0.740) 0.789 5.053 ( -2.379 0.804 1.493) 2.922 5.365 ( -5.221 -2.176 -1.514) 5.855 5.370 ( -6.711 0.297 -1.301) 6.843 5.817 ( 6.832 0.074 -22.811) 23.813 6.475 ( -2.598 0.629 7.425) 7.891 6.612 ( -6.287 3.323 9.693) 12.022 ======================= Grid point 178 (53/147) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 15.275 -0.829 7.851) 17.195 1.338 ( 18.081 -2.288 4.916) 18.877 1.689 ( 10.964 -1.471 -1.904) 11.225 1.729 ( 6.215 3.437 -9.891) 12.177 2.045 ( 5.705 2.306 2.817) 6.768 2.238 ( 3.445 1.189 -1.244) 3.851 2.273 ( 4.746 0.986 0.837) 4.919 2.414 ( 12.304 0.477 1.347) 12.386 2.540 ( 9.492 -5.411 5.526) 12.244 2.799 ( 3.269 -1.678 4.210) 5.588 2.834 ( -1.071 -0.456 8.128) 8.211 3.059 ( -8.069 1.700 4.049) 9.187 3.155 ( -2.749 4.570 -0.551) 5.362 3.330 ( 6.096 0.449 -2.849) 6.744 3.428 ( -3.994 -1.165 -3.405) 5.376 4.018 ( 0.087 -2.399 -14.936) 15.128 4.324 ( 6.133 0.013 -0.946) 6.205 4.390 ( 6.589 0.443 -3.151) 7.317 4.513 ( 0.426 -1.107 2.234) 2.529 4.553 ( 3.280 0.014 0.515) 3.321 4.648 ( 1.629 0.082 2.698) 3.153 4.752 ( 5.081 -1.845 0.956) 5.489 4.905 ( -3.477 2.082 0.414) 4.074 4.996 ( -1.953 1.972 -0.339) 2.796 5.076 ( 3.264 0.398 2.950) 4.417 5.214 ( -8.022 1.008 -0.132) 8.086 5.281 ( -4.519 -1.081 -2.047) 5.077 5.876 ( 0.952 3.387 -18.001) 18.342 6.424 ( -2.142 0.491 7.123) 7.454 6.495 ( -4.044 3.075 8.683) 10.060 ======================= Grid point 179 (54/147) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 10.453 -0.247 10.621) 14.904 1.666 ( 14.372 -1.446 2.871) 14.727 1.831 ( 6.446 3.456 -7.429) 10.425 1.924 ( 11.769 -1.945 -0.756) 11.953 2.118 ( 4.355 1.804 2.497) 5.334 2.290 ( 2.853 2.894 -1.164) 4.227 2.360 ( 3.758 0.235 0.007) 3.765 2.468 ( -1.382 -0.354 -4.613) 4.828 2.661 ( 0.097 1.424 4.498) 4.719 2.693 ( -8.994 1.752 5.293) 10.582 2.888 ( -6.988 -3.403 4.861) 9.168 2.999 ( 2.390 -2.293 2.952) 4.437 3.192 ( 10.626 1.398 2.843) 11.088 3.347 ( -2.673 1.677 -4.859) 5.794 3.475 ( 7.065 -2.985 0.129) 7.671 4.084 ( 5.748 -0.728 -13.996) 15.147 4.402 ( 1.414 0.037 -1.064) 1.770 4.444 ( -0.161 0.955 -1.198) 1.541 4.563 ( 2.993 -2.739 0.903) 4.156 4.587 ( 2.024 -1.607 -0.863) 2.725 4.714 ( 4.800 1.456 4.058) 6.452 4.826 ( -2.765 -0.202 -1.256) 3.043 4.855 ( 2.637 -1.227 1.883) 3.465 4.942 ( -3.496 1.572 -2.847) 4.775 5.073 ( -2.665 1.031 3.920) 4.851 5.131 ( 1.437 2.137 1.186) 2.835 5.221 ( -1.867 -0.475 -1.458) 2.416 5.827 ( -3.040 5.709 -13.814) 15.253 6.388 ( -1.403 0.395 6.638) 6.797 6.416 ( -2.517 2.216 7.122) 7.872 ======================= Grid point 180 (55/147) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 5.137 0.567 13.099) 14.081 1.894 ( 8.039 -0.721 1.295) 8.174 1.919 ( 4.494 3.139 -4.609) 7.162 2.138 ( 8.116 -1.275 -0.104) 8.216 2.211 ( 5.781 0.193 0.415) 5.799 2.285 ( -1.020 4.831 -1.150) 5.070 2.365 ( -5.534 2.222 0.730) 6.008 2.396 ( -2.595 -1.155 -0.968) 3.000 2.537 ( -2.128 1.871 1.831) 3.374 2.688 ( 0.217 -2.941 0.711) 3.033 2.804 ( -1.564 -3.492 5.578) 6.765 3.019 ( -0.349 -1.722 0.778) 1.921 3.263 ( -4.250 1.370 -5.566) 7.136 3.308 ( -0.047 -0.115 -0.573) 0.586 3.678 ( 10.754 -0.578 4.211) 11.563 4.237 ( 9.001 -0.050 -10.875) 14.117 4.396 ( -0.743 1.045 -1.187) 1.748 4.422 ( -1.135 0.667 -1.174) 1.764 4.598 ( -1.118 0.115 0.853) 1.411 4.641 ( 2.180 -0.080 1.167) 2.473 4.767 ( -3.276 0.955 -2.281) 4.105 4.819 ( 5.486 -2.109 2.559) 6.411 4.869 ( 0.048 -3.329 -1.991) 3.879 4.913 ( 1.115 -1.778 0.745) 2.227 5.065 ( 1.211 1.676 2.209) 3.026 5.135 ( 0.088 1.959 1.141) 2.269 5.210 ( 0.103 -0.220 -0.177) 0.300 5.700 ( -5.927 6.702 -9.935) 13.370 6.361 ( -1.032 1.029 6.224) 6.392 6.374 ( -1.075 0.469 5.314) 5.441 ======================= Grid point 181 (56/147) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 1.583 0.320 14.413) 14.504 1.929 ( -0.136 2.559 -2.370) 3.490 2.007 ( 2.513 -0.436 -0.632) 2.628 2.192 ( -1.000 0.739 -0.343) 1.290 2.209 ( -2.416 0.755 2.006) 3.230 2.291 ( 2.550 -0.265 1.872) 3.175 2.350 ( 0.025 0.355 -0.617) 0.712 2.384 ( 3.185 0.193 -1.289) 3.441 2.527 ( -0.063 -0.191 -0.273) 0.339 2.657 ( -2.616 -1.807 2.435) 4.004 2.894 ( 6.147 -1.715 1.640) 6.589 3.000 ( -2.897 -0.624 1.132) 3.172 3.176 ( -2.510 2.162 -6.046) 6.894 3.273 ( -2.468 -1.420 -2.128) 3.555 3.831 ( 4.503 0.653 5.633) 7.241 4.357 ( 0.424 -2.146 -1.962) 2.939 4.396 ( 0.884 1.342 -3.989) 4.300 4.408 ( 2.536 2.046 -6.571) 7.335 4.548 ( -1.891 0.705 0.659) 2.123 4.657 ( -0.746 0.477 -0.220) 0.912 4.709 ( -1.092 0.189 0.936) 1.451 4.906 ( 1.876 -2.634 -1.968) 3.785 4.936 ( 0.583 -0.909 1.070) 1.520 4.982 ( 5.745 -3.310 -0.454) 6.646 5.072 ( 0.300 0.655 2.301) 2.412 5.106 ( -1.922 2.007 1.094) 2.986 5.223 ( 0.808 -0.614 -0.181) 1.030 5.549 ( -4.660 4.265 -7.041) 9.459 6.342 ( -0.353 0.465 5.042) 5.076 6.360 ( -0.312 0.022 5.070) 5.080 ======================= Grid point 189 (57/147) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 17.746 0.000 10.648) 20.695 0.958 ( 20.193 0.000 3.931) 20.572 1.492 ( 8.085 0.000 -3.443) 8.788 1.618 ( 12.879 0.000 -2.264) 13.076 1.754 ( 21.471 0.000 1.404) 21.517 2.131 ( 4.312 0.000 -1.856) 4.694 2.136 ( 7.034 0.000 6.220) 9.390 2.268 ( 1.103 0.000 3.136) 3.324 2.379 ( 5.588 0.000 -3.128) 6.404 2.781 ( 2.106 0.000 12.918) 13.088 2.858 ( -4.517 -0.000 1.021) 4.631 3.164 ( 9.490 0.000 -7.966) 12.390 3.216 ( -2.217 -0.000 -2.083) 3.042 3.328 ( -11.405 -0.000 6.135) 12.950 3.475 ( -2.715 -0.000 0.485) 2.758 4.023 ( -0.454 -0.000 -8.663) 8.675 4.197 ( 6.808 0.000 -1.160) 6.906 4.269 ( 4.395 0.000 -6.866) 8.152 4.389 ( 12.155 0.000 2.822) 12.478 4.513 ( 0.329 0.000 -0.229) 0.401 4.656 ( 3.144 0.000 0.779) 3.239 4.666 ( -2.767 -0.000 -0.137) 2.770 4.995 ( 4.582 0.000 1.659) 4.873 5.008 ( -3.995 -0.000 0.854) 4.085 5.058 ( -2.386 -0.000 1.160) 2.654 5.352 ( -4.445 -0.000 -1.329) 4.640 5.372 ( -6.845 -0.000 -1.306) 6.969 5.817 ( 8.158 0.000 -23.588) 24.958 6.478 ( -2.694 -0.000 7.536) 8.003 6.633 ( -6.790 -0.000 9.527) 11.699 ======================= Grid point 190 (58/147) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 15.774 -1.248 11.487) 19.553 1.334 ( 18.493 0.294 0.784) 18.512 1.679 ( 11.009 -0.288 -1.504) 11.115 1.754 ( 6.060 0.931 -10.117) 11.830 2.068 ( 5.919 1.276 1.232) 6.179 2.227 ( 5.025 -1.276 -1.727) 5.465 2.296 ( 2.885 1.457 1.494) 3.561 2.432 ( 15.947 2.688 5.946) 17.231 2.480 ( 9.497 -4.521 3.003) 10.939 2.783 ( -3.003 -0.737 3.879) 4.961 2.832 ( 3.070 -0.012 8.648) 9.177 3.075 ( -11.657 0.803 4.611) 12.561 3.198 ( -0.705 2.144 -0.693) 2.361 3.329 ( 5.204 -0.291 -3.853) 6.482 3.417 ( -3.053 -0.536 -3.342) 4.559 3.997 ( 0.178 -0.987 -14.129) 14.164 4.323 ( 5.806 -0.091 -1.112) 5.912 4.395 ( 7.164 0.300 -3.270) 7.881 4.500 ( -1.151 -0.690 2.003) 2.411 4.552 ( 1.727 -0.120 -0.496) 1.801 4.660 ( 4.851 1.238 3.371) 6.036 4.730 ( 3.975 -1.413 0.816) 4.297 4.922 ( -4.411 0.728 0.974) 4.575 5.012 ( -1.902 0.704 -0.261) 2.045 5.078 ( 3.394 0.022 3.114) 4.606 5.228 ( -7.087 1.030 -1.047) 7.237 5.268 ( -4.267 -0.926 -1.560) 4.637 5.903 ( 1.611 1.125 -18.856) 18.958 6.428 ( -2.295 0.172 7.460) 7.807 6.522 ( -4.555 1.221 8.706) 9.901 ======================= Grid point 191 (59/147) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 11.164 -0.377 13.691) 17.670 1.654 ( 14.341 -0.649 -0.108) 14.356 1.862 ( 5.888 1.680 -7.844) 9.951 1.906 ( 11.735 -0.958 -0.361) 11.780 2.133 ( 3.398 0.693 1.856) 3.934 2.320 ( 3.337 2.121 -0.754) 4.025 2.354 ( 4.089 -0.845 -0.138) 4.178 2.466 ( -1.672 0.005 -4.526) 4.825 2.681 ( -0.123 2.018 4.540) 4.970 2.714 ( -5.286 0.831 5.827) 7.912 2.857 ( -8.053 -1.628 5.399) 9.831 2.977 ( 4.329 -1.303 3.282) 5.586 3.220 ( 3.545 3.319 0.371) 4.870 3.349 ( 3.332 -1.787 -2.275) 4.413 3.437 ( 3.397 -2.464 -1.131) 4.346 4.079 ( 7.108 -0.182 -13.143) 14.943 4.403 ( 1.858 0.093 -1.094) 2.158 4.460 ( -0.065 1.731 -0.358) 1.769 4.526 ( 2.082 -3.386 0.251) 3.982 4.572 ( 3.214 -0.837 -2.770) 4.324 4.743 ( 4.141 2.964 3.684) 6.286 4.809 ( 0.191 -2.228 0.693) 2.341 4.846 ( -1.279 -0.557 1.843) 2.311 4.962 ( -4.188 1.391 -2.773) 5.211 5.084 ( -1.507 0.769 3.859) 4.213 5.156 ( 1.024 1.958 0.625) 2.296 5.212 ( -1.890 -1.090 -1.359) 2.570 5.878 ( -2.816 2.869 -14.937) 15.468 6.391 ( -1.455 0.165 6.966) 7.119 6.439 ( -3.202 1.463 7.607) 8.382 ======================= Grid point 192 (60/147) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 5.316 0.426 15.526) 16.416 1.881 ( 8.352 -1.211 -0.216) 8.443 1.950 ( 4.017 1.858 -5.299) 6.904 2.123 ( 9.179 -1.164 -0.024) 9.253 2.211 ( 4.212 -0.089 0.083) 4.214 2.323 ( -0.430 1.711 0.376) 1.803 2.373 ( -6.870 -0.040 -1.996) 7.154 2.431 ( 1.797 5.148 -1.033) 5.549 2.568 ( -4.557 3.260 3.214) 6.460 2.659 ( -1.359 -1.966 0.569) 2.457 2.769 ( -0.855 -2.243 5.805) 6.281 3.003 ( -0.096 -0.967 0.780) 1.246 3.198 ( -5.404 -8.219 -3.365) 10.396 3.352 ( -2.404 4.134 -2.885) 5.585 3.684 ( 14.959 1.150 4.079) 15.548 4.231 ( 7.334 -0.821 -9.201) 11.795 4.409 ( -0.125 0.383 -1.096) 1.167 4.438 ( -0.109 2.665 -1.614) 3.117 4.585 ( 0.847 -2.050 0.392) 2.252 4.646 ( 3.343 0.614 -1.159) 3.591 4.760 ( -2.430 -1.957 -1.836) 3.620 4.813 ( 4.001 0.397 3.053) 5.048 4.845 ( -4.190 -0.132 -1.713) 4.528 4.889 ( 1.467 -2.252 1.746) 3.205 5.084 ( 0.985 1.417 2.025) 2.660 5.157 ( 0.008 1.693 0.749) 1.851 5.205 ( 0.047 -0.664 0.132) 0.679 5.765 ( -6.446 4.223 -11.158) 13.561 6.369 ( -0.813 0.311 6.290) 6.350 6.383 ( -1.938 0.860 6.082) 6.441 ======================= Grid point 193 (61/147) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 1.080 0.156 15.303) 15.342 1.957 ( -1.276 1.566 -2.735) 3.400 2.002 ( 2.574 -0.010 -1.503) 2.981 2.197 ( -0.786 0.434 0.341) 0.960 2.223 ( -4.528 1.239 0.601) 4.733 2.282 ( 2.786 -1.174 1.561) 3.402 2.374 ( 3.162 1.650 -0.831) 3.663 2.403 ( 0.749 4.863 0.101) 4.921 2.528 ( 0.003 0.384 0.198) 0.432 2.638 ( -0.715 -1.382 1.986) 2.523 2.864 ( 6.509 -3.585 1.363) 7.555 2.993 ( -1.904 -0.510 1.036) 2.227 3.139 ( -5.067 -7.587 -4.565) 10.201 3.272 ( -2.731 1.588 -1.915) 3.694 3.872 ( 6.244 5.417 4.114) 9.233 4.327 ( 1.391 -2.699 -3.815) 4.876 4.399 ( -0.902 -0.243 -1.375) 1.663 4.446 ( 1.859 3.472 -6.923) 7.965 4.551 ( -2.892 -0.232 0.806) 3.011 4.670 ( -1.055 1.522 -1.027) 2.118 4.720 ( -0.292 1.733 0.798) 1.931 4.865 ( 3.948 -3.874 -1.037) 5.627 4.913 ( 1.709 -2.859 1.463) 3.638 4.945 ( 4.962 -2.695 -0.550) 5.673 5.084 ( -0.233 1.065 2.139) 2.401 5.132 ( -1.595 2.233 0.927) 2.897 5.213 ( 0.463 -0.977 0.032) 1.082 5.597 ( -7.600 3.632 -7.800) 11.479 6.348 ( -0.918 0.411 5.212) 5.308 6.361 ( -0.316 0.046 5.258) 5.267 ======================= Grid point 194 (62/147) ======================= q-point: (-0.54 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( -1.984 -0.495 13.473) 13.627 1.905 ( -2.304 -1.368 -2.090) 3.398 2.008 ( -2.467 -0.295 -0.195) 2.492 2.177 ( -0.250 -1.333 -0.423) 1.421 2.208 ( 1.015 0.416 2.164) 2.426 2.288 ( -1.812 -0.859 2.076) 2.886 2.367 ( -2.023 1.681 -1.716) 3.140 2.394 ( 0.208 3.151 -1.189) 3.374 2.533 ( -0.089 0.675 -0.188) 0.707 2.680 ( 4.771 1.997 2.717) 5.842 2.907 ( -4.732 0.272 1.613) 5.007 3.007 ( 4.163 0.433 1.105) 4.329 3.119 ( -0.482 -6.492 -5.572) 8.569 3.269 ( 2.004 -2.252 -0.330) 3.033 3.862 ( -3.504 5.445 3.731) 7.473 4.352 ( -0.564 -2.922 -3.747) 4.785 4.386 ( -1.606 -0.090 -3.391) 3.753 4.404 ( -2.784 1.132 -5.253) 6.051 4.534 ( 0.768 -1.600 0.652) 1.890 4.659 ( 0.997 0.634 -1.194) 1.680 4.718 ( 0.686 1.865 1.994) 2.815 4.924 ( -0.391 0.137 -1.349) 1.411 4.935 ( 0.804 -0.797 0.221) 1.153 5.015 ( -3.115 1.587 -0.628) 3.552 5.071 ( -0.640 0.305 2.532) 2.629 5.090 ( 0.698 -0.205 1.003) 1.239 5.226 ( -0.447 -0.212 -0.320) 0.589 5.501 ( -0.074 -3.516 -6.346) 7.255 6.337 ( -0.162 -0.404 4.882) 4.901 6.360 ( 0.250 0.003 4.894) 4.901 ======================= Grid point 195 (63/147) ======================= q-point: (-0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -4.986 -0.745 10.534) 11.679 1.870 ( -4.215 -4.058 -3.738) 6.943 1.905 ( -8.293 0.184 2.998) 8.820 2.149 ( -6.518 0.399 0.328) 6.539 2.207 ( -7.410 -0.923 -0.085) 7.467 2.219 ( 0.897 -4.836 -0.675) 4.965 2.347 ( 2.042 -0.642 1.422) 2.569 2.432 ( 4.449 3.861 -2.574) 6.429 2.524 ( 1.524 -0.192 1.283) 2.001 2.730 ( -0.533 4.064 1.018) 4.224 2.849 ( 3.308 3.809 5.941) 7.794 3.043 ( 0.995 2.175 0.386) 2.423 3.194 ( 2.675 -7.297 -4.373) 8.918 3.317 ( -0.207 -1.389 0.838) 1.636 3.703 ( -9.349 3.411 2.355) 10.227 4.231 ( -9.063 -0.837 -11.820) 14.918 4.393 ( 1.703 0.438 -0.848) 1.952 4.412 ( 0.952 -1.069 -1.464) 2.047 4.583 ( 1.887 -2.124 1.242) 3.100 4.653 ( -1.204 1.786 1.816) 2.817 4.748 ( 2.418 -1.706 -1.229) 3.204 4.863 ( -6.515 4.795 1.334) 8.199 4.903 ( -1.467 1.579 -0.889) 2.332 4.933 ( -0.469 1.823 -1.044) 2.153 5.051 ( -1.236 -0.263 2.517) 2.817 5.111 ( -0.254 -2.037 0.992) 2.280 5.210 ( -0.428 -0.223 -0.317) 0.577 5.608 ( 4.951 -8.520 -8.309) 12.890 6.347 ( 0.743 -1.180 5.653) 5.823 6.370 ( 0.689 -0.244 4.898) 4.952 ======================= Grid point 196 (64/147) ======================= q-point: (-0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -10.234 -0.204 6.554) 12.154 1.690 ( -12.838 2.573 6.839) 14.772 1.781 ( -7.236 -4.796 -6.643) 10.931 1.951 ( -11.492 2.538 -0.902) 11.804 2.091 ( -5.269 -2.589 2.554) 6.402 2.251 ( -2.614 -3.878 -1.973) 5.077 2.340 ( -2.965 -3.118 1.095) 4.440 2.472 ( 0.253 0.076 -4.603) 4.611 2.652 ( 6.790 0.796 4.374) 8.116 2.692 ( 3.576 1.710 4.046) 5.664 2.935 ( 5.558 4.273 4.912) 8.560 3.030 ( -0.999 2.975 2.187) 3.825 3.179 ( -10.721 -1.230 3.293) 11.283 3.318 ( 3.234 -3.012 -4.295) 6.162 3.497 ( -9.945 0.530 0.221) 9.962 4.095 ( -4.160 1.116 -14.726) 15.343 4.403 ( -1.356 0.210 -0.937) 1.662 4.434 ( 0.185 -0.911 -1.694) 1.933 4.584 ( -2.998 -0.024 1.441) 3.326 4.606 ( -1.791 2.023 1.459) 3.070 4.720 ( -4.422 2.462 2.595) 5.688 4.814 ( 2.458 -1.606 -1.038) 3.114 4.874 ( -2.880 1.659 1.063) 3.490 4.926 ( 0.832 -1.423 -2.701) 3.164 5.066 ( 4.247 0.246 3.407) 5.450 5.105 ( -1.593 -2.189 1.408) 3.052 5.223 ( 1.875 -0.264 -1.413) 2.363 5.743 ( 3.308 -8.268 -11.990) 14.935 6.379 ( 1.625 -1.325 6.768) 7.085 6.393 ( 1.416 -1.407 5.734) 6.071 ======================= Grid point 197 (65/147) ======================= q-point: (-0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -16.052 -0.082 3.098) 16.348 1.395 ( -14.571 6.486 10.083) 18.869 1.673 ( -6.806 -5.719 -9.310) 12.873 1.715 ( -10.827 2.800 -1.462) 11.279 2.012 ( -5.391 -3.361 4.007) 7.511 2.197 ( -4.279 -4.425 0.288) 6.163 2.274 ( -5.132 -0.139 -0.963) 5.223 2.414 ( -8.514 0.189 -2.179) 8.790 2.606 ( -6.821 5.460 6.369) 10.812 2.815 ( -9.171 0.913 5.417) 10.691 2.851 ( 3.800 2.681 6.115) 7.682 3.039 ( 3.005 -1.480 3.476) 4.827 3.100 ( 2.776 -4.408 -0.190) 5.213 3.314 ( -6.072 -2.250 -1.981) 6.771 3.442 ( 6.006 1.121 -3.054) 6.830 4.049 ( -0.114 2.549 -15.886) 16.090 4.321 ( -6.795 -0.586 -0.628) 6.849 4.387 ( -5.940 0.011 -2.906) 6.612 4.511 ( -4.779 -1.457 2.818) 5.736 4.564 ( -1.280 2.123 1.342) 2.818 4.664 ( -0.118 2.364 1.768) 2.954 4.771 ( -5.624 1.481 0.997) 5.900 4.875 ( 2.459 -2.764 0.056) 3.700 4.967 ( 1.908 -2.820 -0.231) 3.413 5.066 ( -3.114 -1.180 2.427) 4.121 5.206 ( 8.511 -0.414 0.521) 8.537 5.293 ( 5.545 1.113 -2.341) 6.121 5.822 ( 0.410 -5.572 -16.254) 17.187 6.417 ( 1.891 -0.728 6.589) 6.894 6.454 ( 3.286 -3.624 8.331) 9.662 ======================= Grid point 198 (66/147) ======================= q-point: (-0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -17.754 2.260 4.860) 18.546 1.065 ( -14.450 9.287 10.979) 20.386 1.516 ( -7.986 2.513 -3.159) 8.948 1.596 ( -4.519 -5.069 -12.314) 14.063 1.850 ( -16.989 6.728 6.215) 19.301 2.064 ( -13.298 -3.147 8.373) 16.026 2.155 ( -3.722 -5.218 1.982) 6.709 2.199 ( -5.184 3.171 -1.968) 6.388 2.478 ( -2.958 4.159 -2.128) 5.530 2.643 ( -10.791 -7.044 7.512) 14.916 2.882 ( 1.285 0.075 6.078) 6.213 3.111 ( 1.127 -6.343 -1.150) 6.544 3.218 ( 4.857 -0.869 -2.304) 5.445 3.271 ( 1.781 0.306 1.101) 2.117 3.566 ( 7.748 3.753 -0.868) 8.653 4.036 ( -1.246 1.292 -10.609) 10.759 4.183 ( -7.036 -1.179 -1.367) 7.263 4.257 ( -5.867 -0.780 -4.660) 7.533 4.361 ( -10.970 -1.331 3.161) 11.493 4.532 ( -2.170 1.032 -1.177) 2.676 4.668 ( 1.080 0.510 1.060) 1.597 4.679 ( -2.701 1.562 1.361) 3.404 4.924 ( -1.087 -3.895 1.003) 4.166 4.998 ( -1.097 -2.440 -0.053) 2.676 5.041 ( 1.853 -1.245 2.377) 3.261 5.363 ( 6.670 -1.059 -1.005) 6.828 5.402 ( 6.723 4.037 -2.291) 8.170 5.814 ( -3.447 -0.476 -20.728) 21.018 6.464 ( 2.327 -1.137 7.134) 7.589 6.561 ( 5.271 -4.860 9.818) 12.157 ======================= Grid point 199 (67/147) ======================= q-point: (-0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -12.050 7.584 10.415) 17.641 0.743 ( -11.813 12.003 12.301) 20.856 1.298 ( -21.018 15.340 17.853) 31.556 1.406 ( -6.125 4.375 -1.994) 7.787 1.560 ( -2.573 -3.947 -15.291) 16.001 1.962 ( -4.398 -5.912 2.281) 7.713 2.105 ( -2.907 2.463 -2.690) 4.664 2.124 ( -3.243 -7.431 1.570) 8.259 2.399 ( -2.251 6.779 -2.260) 7.492 2.533 ( -6.557 -17.301 10.936) 21.492 2.932 ( 2.995 -2.345 2.808) 4.728 3.128 ( -0.101 3.286 -4.889) 5.892 3.289 ( 3.654 2.920 -2.789) 5.446 3.357 ( 4.704 -5.586 4.936) 8.814 3.679 ( 6.535 5.300 3.036) 8.945 3.952 ( -5.854 -0.884 -0.837) 5.979 4.071 ( -5.203 -0.671 -1.686) 5.511 4.155 ( -9.024 0.472 3.038) 9.533 4.236 ( 1.456 -2.822 -11.382) 11.817 4.459 ( -5.414 -1.022 -5.487) 7.775 4.620 ( -3.795 0.670 0.951) 3.970 4.694 ( 1.385 -1.113 1.031) 2.054 4.853 ( -6.928 -4.374 2.598) 8.596 5.030 ( 0.941 -3.847 -0.494) 3.991 5.087 ( 1.513 -1.138 2.158) 2.870 5.458 ( 3.129 2.515 -3.366) 5.239 5.484 ( 3.288 2.214 -1.889) 4.391 5.680 ( -7.444 9.846 -22.259) 25.452 6.513 ( 1.773 -1.290 7.428) 7.745 6.720 ( 7.373 -7.312 9.479) 14.060 ======================= Grid point 200 (68/147) ======================= q-point: (-0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.000 11.146 14.760) 18.496 0.517 ( 0.000 13.506 16.387) 21.235 0.930 ( 0.000 15.806 33.941) 37.441 1.346 ( 0.000 1.883 -6.376) 6.648 1.554 ( -0.000 -2.293 -15.805) 15.970 1.939 ( -0.000 -4.656 0.934) 4.749 2.059 ( 0.000 3.122 -2.048) 3.734 2.139 ( -0.000 -8.714 -0.098) 8.714 2.338 ( 0.000 6.017 -0.653) 6.052 2.589 ( -0.000 -19.791 13.248) 23.816 2.988 ( -0.000 -2.087 0.041) 2.088 3.085 ( 0.000 10.615 -5.279) 11.856 3.301 ( 0.000 4.957 -3.107) 5.850 3.485 ( -0.000 -9.980 3.976) 10.743 3.759 ( -0.000 -0.894 4.069) 4.166 3.890 ( -0.000 -1.331 1.076) 1.711 4.015 ( -0.000 -0.704 -1.641) 1.785 4.054 ( 0.000 1.074 2.548) 2.765 4.290 ( 0.000 1.143 -3.663) 3.837 4.315 ( 0.000 1.744 -15.330) 15.429 4.552 ( -0.000 -0.742 3.560) 3.636 4.728 ( -0.000 -0.931 -1.285) 1.587 4.788 ( -0.000 -7.540 7.025) 10.305 5.055 ( -0.000 -2.309 -1.671) 2.850 5.107 ( -0.000 -0.748 2.170) 2.296 5.393 ( 0.000 18.509 -14.337) 23.412 5.496 ( 0.000 2.678 -1.376) 3.011 5.541 ( 0.000 6.988 -3.394) 7.768 6.539 ( -0.000 -1.004 7.467) 7.534 6.881 ( -0.000 -10.894 3.356) 11.399 ======================= Grid point 203 (69/147) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 11.594 0.000 14.717) 18.735 1.650 ( 14.088 0.000 -1.101) 14.131 1.872 ( 5.694 0.000 -7.939) 9.770 1.901 ( 11.666 0.000 -0.179) 11.667 2.137 ( 2.939 0.000 1.515) 3.306 2.339 ( 6.606 0.000 -1.859) 6.862 2.343 ( 1.178 0.000 1.067) 1.590 2.466 ( -1.721 -0.000 -4.476) 4.795 2.704 ( -4.583 -0.000 5.254) 6.972 2.709 ( 0.915 0.000 5.119) 5.200 2.849 ( -8.093 -0.000 5.949) 10.044 2.969 ( 5.268 0.000 3.400) 6.270 3.253 ( -8.419 -0.000 -3.724) 9.206 3.322 ( 15.682 0.000 3.132) 15.992 3.424 ( 0.359 0.000 -3.006) 3.027 4.078 ( 7.585 0.000 -12.774) 14.856 4.403 ( 2.018 0.000 -0.986) 2.246 4.487 ( 1.098 0.000 2.354) 2.598 4.487 ( 0.649 0.000 -2.436) 2.521 4.567 ( 3.674 0.000 -3.573) 5.125 4.777 ( 0.918 0.000 0.427) 1.013 4.780 ( 4.644 0.000 4.608) 6.542 4.842 ( -3.264 -0.000 1.765) 3.710 4.970 ( -4.206 -0.000 -2.728) 5.014 5.089 ( -1.109 -0.000 3.799) 3.958 5.171 ( 1.060 0.000 0.369) 1.123 5.202 ( -2.163 -0.000 -1.322) 2.535 5.895 ( -2.729 -0.000 -15.305) 15.546 6.392 ( -1.485 -0.000 7.123) 7.276 6.449 ( -3.461 -0.000 7.720) 8.461 ======================= Grid point 204 (70/147) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 5.420 0.189 17.265) 18.097 1.870 ( 8.306 -0.582 -1.761) 8.510 1.964 ( 3.858 0.548 -5.238) 6.528 2.113 ( 9.658 -0.455 0.125) 9.670 2.210 ( 3.744 -0.055 -0.229) 3.751 2.334 ( -0.807 0.380 1.166) 1.468 2.375 ( -6.055 0.149 -1.911) 6.351 2.479 ( 5.699 2.182 -3.079) 6.835 2.607 ( -4.451 2.459 3.357) 6.093 2.641 ( -3.493 -0.856 0.522) 3.634 2.753 ( -2.818 -0.509 6.976) 7.541 2.997 ( -0.332 -0.056 0.584) 0.674 3.111 ( -6.727 -4.855 -2.757) 8.742 3.387 ( -3.419 1.521 -2.843) 4.699 3.697 ( 18.332 0.661 3.329) 18.643 4.222 ( 5.947 -0.470 -8.041) 10.012 4.408 ( -0.570 -0.136 0.026) 0.586 4.478 ( 0.955 3.125 -3.823) 5.030 4.554 ( 2.964 -2.712 0.808) 4.098 4.653 ( 4.315 0.499 -3.232) 5.414 4.735 ( -2.916 -1.501 -0.877) 3.395 4.827 ( 2.129 1.864 3.000) 4.124 4.852 ( -6.335 0.509 -1.850) 6.619 4.860 ( 2.233 -2.317 3.048) 4.433 5.096 ( 0.850 0.524 2.001) 2.236 5.175 ( -0.225 1.179 -0.302) 1.238 5.195 ( 0.285 -0.845 1.014) 1.350 5.799 ( -6.655 1.434 -11.808) 13.630 6.371 ( -0.754 0.067 6.349) 6.394 6.391 ( -2.399 0.380 6.493) 6.932 ======================= Grid point 205 (71/147) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.656 0.078 16.014) 16.028 1.962 ( 0.147 -0.274 -2.737) 2.755 2.009 ( 1.346 0.835 -2.560) 3.010 2.206 ( -0.726 1.098 0.480) 1.401 2.233 ( -4.481 0.084 -0.208) 4.487 2.267 ( 1.773 -1.050 1.396) 2.489 2.382 ( 3.494 0.255 -0.661) 3.566 2.500 ( 0.291 10.069 -0.388) 10.081 2.535 ( -0.139 0.702 1.097) 1.310 2.626 ( 0.964 -0.504 1.373) 1.752 2.796 ( 4.164 -8.254 1.398) 9.351 2.989 ( -1.006 -0.125 0.915) 1.366 3.048 ( -3.163 -6.087 -1.711) 7.070 3.292 ( -4.717 1.296 -1.851) 5.230 3.938 ( 7.797 4.740 1.734) 9.288 4.297 ( 1.441 -2.064 -4.376) 5.048 4.395 ( -1.070 -0.368 -0.426) 1.208 4.484 ( 0.257 2.676 -6.989) 7.488 4.545 ( -3.534 -0.590 1.170) 3.769 4.687 ( -1.771 1.088 -2.205) 3.030 4.748 ( 2.417 2.628 0.499) 3.605 4.821 ( 4.571 -3.306 -0.130) 5.643 4.875 ( 2.206 -2.904 1.842) 4.086 4.919 ( 3.482 -1.602 0.112) 3.835 5.095 ( -0.595 0.684 2.038) 2.231 5.158 ( -0.947 2.005 0.452) 2.263 5.199 ( -0.123 -1.257 0.387) 1.321 5.632 ( -9.088 2.038 -8.365) 12.519 6.352 ( -1.386 0.241 5.343) 5.525 6.361 ( -0.272 0.041 5.403) 5.410 ======================= Grid point 206 (72/147) ======================= q-point: (-0.62 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -2.229 -0.463 12.657) 12.860 1.898 ( -4.484 0.073 -2.316) 5.047 2.000 ( -2.915 -0.933 0.259) 3.072 2.164 ( -1.918 -0.920 -0.447) 2.173 2.217 ( 0.236 1.000 1.816) 2.087 2.272 ( -0.750 -1.549 1.938) 2.593 2.375 ( -3.869 0.186 -2.297) 4.504 2.466 ( 2.346 7.880 -1.339) 8.330 2.542 ( -0.195 0.819 0.257) 0.880 2.704 ( 6.758 1.817 2.562) 7.452 2.888 ( -1.353 -4.260 0.767) 4.535 3.006 ( 4.461 -1.032 0.850) 4.657 3.047 ( -0.547 -3.868 -2.337) 4.552 3.234 ( -0.826 -2.953 1.352) 3.351 3.939 ( -3.869 6.466 0.798) 7.577 4.316 ( -1.671 -2.852 -5.974) 6.827 4.378 ( -0.545 -0.857 -1.334) 1.677 4.426 ( -3.257 1.983 -4.931) 6.234 4.513 ( -0.079 -1.821 0.954) 2.057 4.668 ( 0.812 0.732 -2.249) 2.501 4.752 ( 0.304 3.696 2.617) 4.539 4.901 ( -0.378 -3.252 1.599) 3.644 4.933 ( 3.187 0.344 -1.754) 3.654 5.011 ( 1.725 -1.890 -1.301) 2.871 5.077 ( -0.468 0.575 2.536) 2.642 5.108 ( -2.070 2.756 0.991) 3.587 5.215 ( 0.469 -1.507 -0.342) 1.615 5.469 ( -5.493 -1.814 -5.936) 8.288 6.333 ( -0.541 -0.265 4.764) 4.802 6.360 ( 0.167 0.010 4.767) 4.770 ======================= Grid point 207 (73/147) ======================= q-point: (-0.54 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -4.949 -0.775 8.215) 9.622 1.823 ( -5.210 -3.617 -3.025) 7.027 1.905 ( -7.120 -0.120 4.736) 8.552 2.148 ( -5.858 -0.601 1.071) 5.986 2.154 ( -0.558 -4.561 -0.671) 4.644 2.213 ( -8.621 0.390 -0.043) 8.630 2.348 ( 1.495 0.721 -0.142) 1.665 2.462 ( -1.237 0.454 -2.699) 3.004 2.550 ( 5.780 5.040 0.210) 7.671 2.782 ( 0.197 4.570 1.403) 4.785 2.892 ( 5.494 3.451 6.423) 9.129 3.068 ( 1.775 1.568 -0.728) 2.478 3.108 ( 2.723 -6.504 -2.464) 7.469 3.273 ( 0.137 -5.587 3.123) 6.402 3.748 ( -11.611 3.687 0.235) 12.185 4.220 ( -7.622 -0.907 -12.043) 14.281 4.393 ( 1.085 -1.129 -1.043) 1.882 4.408 ( 1.385 1.141 -1.342) 2.241 4.553 ( 1.822 -2.687 1.417) 3.542 4.677 ( -0.089 1.842 0.037) 1.844 4.737 ( 0.296 0.339 0.798) 0.916 4.895 ( -1.486 -1.702 0.418) 2.298 4.930 ( -5.393 4.920 0.898) 7.356 4.954 ( -0.852 1.698 -2.132) 2.855 5.063 ( -0.128 2.148 2.641) 3.407 5.089 ( -0.729 -1.282 0.143) 1.482 5.205 ( -1.026 -0.572 -0.486) 1.271 5.501 ( 3.366 -9.220 -6.528) 11.788 6.335 ( 0.373 -0.884 5.076) 5.166 6.368 ( 0.511 -0.187 4.586) 4.618 ======================= Grid point 208 (74/147) ======================= q-point: (-0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -9.637 -0.013 3.529) 10.263 1.709 ( -9.186 -2.982 0.723) 9.684 1.740 ( -8.660 1.588 3.429) 9.448 1.980 ( -11.086 2.024 -0.536) 11.282 2.061 ( -6.291 -2.398 1.772) 6.962 2.192 ( -1.130 -6.337 -1.922) 6.718 2.297 ( -4.831 -3.288 2.108) 6.212 2.466 ( -0.330 -1.081 -4.689) 4.823 2.688 ( 10.061 4.615 1.956) 11.241 2.729 ( -0.594 4.582 4.729) 6.612 2.986 ( 3.887 4.130 5.371) 7.811 3.069 ( -0.520 3.579 0.515) 3.653 3.153 ( -5.280 -3.426 2.024) 6.612 3.280 ( 1.716 -3.092 -1.929) 4.028 3.489 ( -13.079 -1.626 0.435) 13.187 4.107 ( -3.276 0.799 -14.874) 15.251 4.405 ( -1.766 -0.073 -1.041) 2.051 4.425 ( 0.579 -0.255 -1.070) 1.243 4.565 ( -3.096 -2.607 1.726) 4.400 4.639 ( -1.479 3.329 1.941) 4.128 4.741 ( -2.067 -0.488 -0.355) 2.153 4.822 ( 0.278 4.376 0.857) 4.468 4.889 ( -0.814 -0.047 1.224) 1.471 4.905 ( -3.485 -1.273 -1.721) 4.090 5.077 ( -0.637 -1.761 2.504) 3.127 5.084 ( 3.824 2.089 0.263) 4.365 5.216 ( 2.123 -0.710 -1.255) 2.566 5.632 ( 3.546 -10.084 -9.719) 14.447 6.359 ( 1.417 -1.683 6.157) 6.538 6.383 ( 0.877 -0.534 4.955) 5.061 ======================= Grid point 209 (75/147) ======================= q-point: (-0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -13.867 2.545 1.633) 14.193 1.483 ( -11.628 8.083 11.555) 18.277 1.599 ( -7.800 -6.302 -7.766) 12.684 1.751 ( -10.466 2.961 -0.618) 10.894 1.966 ( -5.948 -4.162 3.755) 8.173 2.143 ( -5.263 -4.475 0.002) 6.908 2.254 ( -3.963 -3.780 -0.118) 5.478 2.414 ( -6.527 -0.186 -4.742) 8.070 2.670 ( -4.169 5.295 6.474) 9.345 2.829 ( -4.647 1.646 4.377) 6.592 2.888 ( -3.185 2.849 5.125) 6.673 3.027 ( -2.632 -0.586 2.752) 3.853 3.056 ( 0.547 -2.630 0.755) 2.790 3.279 ( -4.075 -3.376 -1.790) 5.586 3.452 ( 7.887 0.403 -1.993) 8.145 4.075 ( -0.081 1.655 -16.257) 16.342 4.311 ( -7.669 -1.036 -0.126) 7.740 4.390 ( -5.361 0.445 -2.475) 5.922 4.489 ( -5.474 -2.035 2.945) 6.541 4.597 ( -0.855 3.191 1.184) 3.509 4.694 ( -1.189 2.161 0.690) 2.562 4.787 ( -5.713 1.146 1.027) 5.917 4.847 ( 1.623 -1.260 0.571) 2.133 4.931 ( 1.884 -3.119 0.374) 3.663 5.049 ( -2.966 -1.664 1.764) 3.831 5.201 ( 7.173 -0.697 0.323) 7.215 5.311 ( 7.869 1.968 -2.477) 8.481 5.744 ( 2.464 -7.337 -13.777) 15.803 6.407 ( 1.802 -0.949 6.283) 6.605 6.414 ( 2.374 -2.923 7.273) 8.190 ======================= Grid point 210 (76/147) ======================= q-point: (-0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -12.904 7.443 3.661) 15.340 1.192 ( -11.933 11.650 11.127) 20.048 1.513 ( -5.598 -6.613 -9.760) 13.051 1.560 ( -6.703 2.827 -3.087) 7.903 1.875 ( -6.339 -3.046 4.502) 8.351 2.054 ( -12.593 -0.928 3.743) 13.170 2.110 ( -9.531 0.008 2.543) 9.864 2.224 ( -6.927 0.194 0.405) 6.941 2.513 ( -8.334 1.834 -0.557) 8.552 2.587 ( -11.638 -1.560 3.969) 12.395 2.877 ( -0.532 -0.739 8.004) 8.055 3.031 ( 0.039 -6.419 0.530) 6.441 3.194 ( 7.972 -3.184 -1.147) 8.661 3.279 ( 2.729 0.595 0.301) 2.809 3.602 ( 7.780 2.306 -2.654) 8.538 4.056 ( -2.237 1.896 -11.520) 11.887 4.166 ( -6.550 -1.737 -1.942) 7.049 4.249 ( -7.558 -0.579 -2.958) 8.137 4.350 ( -9.562 -0.333 3.040) 10.039 4.542 ( -4.209 0.639 -1.824) 4.631 4.677 ( -0.279 0.883 1.647) 1.890 4.699 ( -1.869 1.864 1.383) 2.980 4.879 ( -1.030 -3.543 0.933) 3.806 4.962 ( -2.039 -3.420 -0.582) 4.024 5.022 ( 1.273 -1.879 3.244) 3.959 5.344 ( 6.458 -1.964 -0.476) 6.767 5.458 ( 8.461 5.065 -3.383) 10.426 5.804 ( 0.811 -1.274 -17.862) 17.926 6.448 ( 1.940 -1.418 6.768) 7.181 6.503 ( 4.370 -4.582 9.425) 11.354 ======================= Grid point 211 (77/147) ======================= q-point: (-0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -6.206 13.702 6.886) 16.543 0.908 ( -8.636 15.129 11.088) 20.650 1.412 ( -4.736 3.655 -4.285) 7.359 1.502 ( -2.670 -4.844 -13.588) 14.670 1.551 ( -17.228 18.267 14.246) 28.870 1.878 ( -3.627 -8.095 4.001) 9.731 2.035 ( -5.046 -6.757 2.174) 8.709 2.134 ( -2.951 1.253 -2.500) 4.065 2.332 ( -10.931 -15.327 9.244) 20.972 2.471 ( -1.672 5.079 -3.752) 6.532 2.896 ( 1.271 -3.409 5.946) 6.971 3.088 ( 0.872 -7.812 -0.512) 7.877 3.303 ( 3.809 0.406 -2.142) 4.389 3.370 ( 5.874 3.935 0.513) 7.089 3.720 ( 5.592 1.768 -0.601) 5.895 3.941 ( -7.080 -0.951 -0.855) 7.195 4.066 ( -5.506 -0.019 -1.687) 5.759 4.163 ( -8.020 0.775 2.704) 8.499 4.203 ( 1.802 -2.295 -9.451) 9.891 4.443 ( -6.133 -1.384 -4.900) 7.971 4.616 ( -5.486 -1.261 1.817) 5.915 4.698 ( 0.934 1.418 0.338) 1.731 4.812 ( -5.747 -2.310 3.228) 6.984 4.977 ( 0.462 -4.892 -0.682) 4.961 5.070 ( 1.582 -1.659 2.883) 3.683 5.456 ( 3.681 -1.560 -0.842) 4.085 5.548 ( 4.220 6.880 -4.748) 9.364 5.785 ( -0.872 7.328 -20.287) 21.587 6.494 ( 1.553 -1.849 7.381) 7.766 6.632 ( 5.115 -6.931 10.179) 13.334 ======================= Grid point 212 (78/147) ======================= q-point: (-0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 15.645 9.281) 18.191 0.711 ( 0.000 17.835 10.734) 20.816 1.173 ( 0.000 23.488 25.306) 34.526 1.377 ( 0.000 3.176 -5.860) 6.665 1.514 ( -0.000 -4.296 -15.025) 15.628 1.880 ( -0.000 -5.070 2.220) 5.535 2.028 ( -0.000 -9.991 1.973) 10.184 2.093 ( 0.000 2.370 -2.979) 3.806 2.329 ( -0.000 -17.273 10.586) 20.259 2.430 ( 0.000 3.305 -1.852) 3.788 2.944 ( -0.000 -4.837 2.666) 5.523 3.135 ( -0.000 -3.558 -2.571) 4.390 3.355 ( 0.000 0.754 -2.753) 2.854 3.408 ( 0.000 2.445 1.427) 2.831 3.772 ( 0.000 1.771 2.555) 3.109 3.869 ( -0.000 -2.147 1.292) 2.506 4.006 ( -0.000 -0.873 -1.886) 2.078 4.070 ( 0.000 1.558 2.662) 3.084 4.301 ( -0.000 -3.566 -12.538) 13.035 4.308 ( 0.000 1.747 -3.897) 4.270 4.540 ( -0.000 -1.275 3.772) 3.981 4.712 ( -0.000 -1.712 -1.178) 2.078 4.751 ( 0.000 0.530 6.254) 6.276 5.011 ( -0.000 -4.648 -1.022) 4.759 5.094 ( -0.000 -1.368 2.646) 2.978 5.498 ( -0.000 -0.656 -1.223) 1.388 5.537 ( 0.000 8.372 -7.199) 11.042 5.702 ( 0.000 14.374 -18.131) 23.137 6.522 ( -0.000 -1.801 7.529) 7.742 6.748 ( -0.000 -10.264 8.891) 13.579 ======================= Grid point 217 (79/147) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.485 0.000 16.311) 16.318 1.960 ( 0.819 0.000 -2.922) 3.035 2.015 ( 0.952 0.000 -2.759) 2.919 2.218 ( -0.724 -0.000 1.269) 1.461 2.227 ( -2.685 -0.000 -1.144) 2.919 2.261 ( -0.327 -0.000 1.261) 1.303 2.383 ( 3.393 0.000 -0.533) 3.434 2.536 ( 0.224 0.000 0.925) 0.952 2.592 ( -1.173 -0.000 -0.294) 1.210 2.642 ( 4.990 0.000 -3.789) 6.266 2.699 ( -0.435 -0.000 6.343) 6.358 2.990 ( -0.113 -0.000 0.954) 0.961 3.010 ( -1.761 -0.000 -0.684) 1.889 3.300 ( -5.442 -0.000 -1.785) 5.728 3.969 ( 8.495 0.000 0.699) 8.524 4.283 ( 1.336 0.000 -4.472) 4.668 4.392 ( -1.093 -0.000 0.008) 1.093 4.502 ( -0.589 -0.000 -8.002) 8.024 4.540 ( -3.771 -0.000 2.146) 4.339 4.694 ( -1.836 -0.000 -2.554) 3.146 4.771 ( 6.686 0.000 -0.836) 6.738 4.795 ( 1.959 0.000 0.885) 2.149 4.855 ( 1.557 0.000 2.505) 2.950 4.909 ( 3.225 0.000 0.400) 3.250 5.099 ( -0.718 -0.000 2.008) 2.133 5.176 ( 0.043 0.000 -0.812) 0.813 5.186 ( -1.074 -0.000 1.584) 1.914 5.644 ( -9.536 -0.000 -8.573) 12.823 6.353 ( -1.573 -0.000 5.393) 5.617 6.362 ( -0.242 -0.000 5.458) 5.463 ======================= Grid point 218 (80/147) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -2.359 -0.186 12.181) 12.408 1.902 ( -5.542 0.351 -2.788) 6.214 1.990 ( -3.535 -0.589 0.782) 3.668 2.156 ( -2.809 -0.326 -0.533) 2.878 2.231 ( -1.590 1.259 1.466) 2.503 2.253 ( 1.321 -1.488 1.912) 2.760 2.376 ( -3.765 0.057 -2.304) 4.414 2.538 ( -1.520 1.365 -0.842) 2.210 2.571 ( 2.071 5.257 -0.935) 5.727 2.724 ( 6.643 1.685 -0.235) 6.858 2.809 ( 5.288 -7.018 3.154) 9.336 2.992 ( 0.466 -0.592 1.648) 1.812 3.031 ( 2.974 -0.156 -0.112) 2.980 3.208 ( -3.515 -1.184 1.450) 3.982 3.999 ( -4.787 2.887 -0.833) 5.651 4.289 ( -1.591 -1.326 -6.730) 7.041 4.370 ( -0.662 -0.378 -0.794) 1.101 4.446 ( -3.230 1.237 -5.760) 6.719 4.493 ( -0.439 -1.198 2.270) 2.604 4.674 ( 0.430 0.337 -2.637) 2.693 4.802 ( 0.091 4.389 2.602) 5.103 4.855 ( -0.042 -4.221 1.932) 4.642 4.941 ( 4.734 0.845 -0.743) 4.866 4.985 ( 3.224 -1.842 -2.121) 4.276 5.082 ( -0.261 0.238 2.552) 2.576 5.142 ( -2.325 2.432 1.051) 3.525 5.193 ( 0.931 -1.917 -0.472) 2.183 5.456 ( -8.854 -0.453 -5.796) 10.592 6.331 ( -0.742 -0.091 4.703) 4.762 6.361 ( 0.111 0.005 4.703) 4.704 ======================= Grid point 219 (81/147) ======================= q-point: (-0.62 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -4.987 -0.473 6.666) 8.339 1.788 ( -6.629 -2.072 -2.643) 7.432 1.903 ( -5.278 -0.113 6.063) 8.039 2.108 ( -2.857 -2.730 -0.114) 3.954 2.142 ( -5.857 -0.399 0.823) 5.928 2.217 ( -8.661 0.155 0.249) 8.666 2.361 ( 2.787 1.297 -1.764) 3.544 2.455 ( -5.452 -1.103 -1.943) 5.892 2.622 ( 6.592 5.782 -1.838) 8.959 2.829 ( 2.746 2.822 0.982) 4.058 2.928 ( 6.988 2.053 6.026) 9.453 3.033 ( 2.703 -3.388 0.315) 4.346 3.096 ( 3.103 1.336 -0.476) 3.412 3.197 ( -0.313 -6.349 4.175) 7.605 3.783 ( -14.602 2.023 -0.840) 14.765 4.212 ( -6.163 -0.508 -12.136) 13.621 4.380 ( 0.903 -0.878 -0.506) 1.357 4.425 ( 1.398 1.401 -2.179) 2.944 4.523 ( 1.367 -2.167 1.773) 3.115 4.689 ( 0.829 0.265 -2.222) 2.386 4.761 ( -1.458 3.368 2.757) 4.590 4.860 ( -1.541 -3.704 1.387) 4.245 4.969 ( -0.577 1.607 -1.304) 2.148 4.982 ( -3.369 1.984 -0.526) 3.945 5.079 ( -2.450 0.679 1.299) 2.855 5.103 ( 2.481 3.234 0.610) 4.121 5.197 ( -1.729 -0.616 -0.776) 1.993 5.396 ( 0.987 -7.703 -4.938) 9.203 6.326 ( 0.144 -0.456 4.676) 4.700 6.366 ( 0.395 -0.111 4.384) 4.403 ======================= Grid point 220 (82/147) ======================= q-point: (-0.54 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -7.934 0.561 1.885) 8.174 1.658 ( -8.589 -3.902 -3.237) 9.973 1.784 ( -6.302 4.299 9.883) 12.485 1.997 ( -10.738 0.840 -0.037) 10.770 2.036 ( -7.619 -1.721 0.818) 7.854 2.103 ( -1.125 -7.844 0.244) 7.928 2.274 ( -7.753 -0.627 0.834) 7.823 2.450 ( 0.334 -1.420 -5.260) 5.459 2.740 ( 7.471 3.587 1.683) 8.457 2.805 ( 0.438 7.827 4.193) 8.890 3.027 ( 0.784 2.112 4.759) 5.266 3.100 ( 0.297 -4.808 1.126) 4.947 3.114 ( 0.128 3.759 -1.245) 3.962 3.244 ( 2.511 -3.139 0.984) 4.139 3.464 ( -16.220 -2.336 0.705) 16.403 4.113 ( -3.195 0.244 -14.556) 14.904 4.398 ( -0.754 -0.736 -0.695) 1.262 4.432 ( -0.425 1.402 -0.530) 1.558 4.529 ( -2.850 -3.255 1.375) 4.540 4.681 ( -0.913 3.204 0.479) 3.366 4.726 ( -1.148 -0.705 0.160) 1.357 4.855 ( -1.084 -4.046 0.603) 4.232 4.889 ( -2.915 4.500 0.229) 5.367 4.921 ( -2.441 3.634 1.021) 4.495 5.051 ( -1.114 -2.254 0.931) 2.681 5.122 ( 2.439 3.316 -0.714) 4.178 5.211 ( 3.819 0.331 -1.127) 3.995 5.507 ( 3.701 -10.568 -7.331) 13.384 6.343 ( 1.087 -1.042 5.356) 5.564 6.377 ( 0.711 -0.354 4.627) 4.694 ======================= Grid point 221 (83/147) ======================= q-point: (-0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -10.111 5.243 0.308) 11.394 1.518 ( -8.285 -5.037 -3.318) 10.248 1.595 ( -9.277 8.771 9.801) 16.096 1.779 ( -10.013 1.516 0.459) 10.137 1.918 ( -6.819 -3.763 2.302) 8.122 2.092 ( -5.489 -4.140 -0.777) 6.919 2.181 ( -3.528 -7.819 2.797) 9.023 2.413 ( -5.438 0.034 -7.041) 8.897 2.732 ( -3.535 5.163 6.426) 8.970 2.855 ( -2.372 2.587 2.647) 4.396 2.908 ( -7.475 0.262 3.768) 8.375 3.019 ( -7.804 -0.886 -0.109) 7.855 3.045 ( -1.811 0.786 4.257) 4.692 3.238 ( -0.646 -3.266 -2.058) 3.914 3.452 ( 9.174 -0.263 -0.506) 9.192 4.088 ( 0.182 0.511 -15.891) 15.900 4.298 ( -8.664 -1.028 0.601) 8.745 4.397 ( -4.778 0.813 -1.962) 5.229 4.466 ( -4.628 -1.779 2.275) 5.455 4.636 ( -1.684 3.192 0.074) 3.610 4.706 ( -1.281 -0.011 -0.017) 1.282 4.792 ( -5.099 -0.448 0.595) 5.153 4.857 ( -1.190 2.587 1.722) 3.327 4.896 ( 2.170 -2.348 1.697) 3.620 5.029 ( -3.179 -1.671 1.028) 3.736 5.189 ( 5.330 -1.165 -0.344) 5.467 5.342 ( 10.202 3.339 -2.901) 11.119 5.650 ( 5.042 -8.247 -11.012) 14.653 6.383 ( 2.193 -2.012 6.720) 7.349 6.399 ( 1.207 -0.710 5.411) 5.590 ======================= Grid point 222 (84/147) ======================= q-point: (-0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -8.298 10.727 1.615) 13.658 1.337 ( -9.576 12.483 10.893) 19.136 1.424 ( -5.633 -7.609 -7.537) 12.101 1.601 ( -6.871 3.417 -0.379) 7.683 1.817 ( -6.188 -5.292 4.147) 9.138 2.006 ( -6.169 -5.263 1.496) 8.246 2.135 ( -6.921 -0.976 -0.354) 6.999 2.204 ( -13.855 -1.339 0.771) 13.941 2.546 ( -17.771 3.653 1.683) 18.220 2.594 ( -5.621 2.200 0.069) 6.037 2.868 ( -1.319 -0.679 9.668) 9.781 2.966 ( -1.682 -4.293 1.141) 4.750 3.143 ( 7.810 -5.208 1.310) 9.478 3.283 ( 3.800 0.060 -0.364) 3.817 3.621 ( 7.810 1.029 -3.589) 8.657 4.077 ( -3.893 1.360 -9.527) 10.381 4.144 ( -4.531 -1.672 -4.593) 6.665 4.245 ( -9.086 0.144 -2.021) 9.310 4.351 ( -7.930 0.400 2.463) 8.313 4.548 ( -6.094 0.314 -2.188) 6.483 4.687 ( -2.376 0.725 1.662) 2.990 4.722 ( -0.113 1.902 0.945) 2.127 4.844 ( -1.267 -2.165 0.908) 2.668 4.921 ( -3.141 -3.388 -0.764) 4.683 4.997 ( 1.277 -2.275 4.105) 4.864 5.317 ( 6.104 -2.445 0.381) 6.587 5.520 ( 9.940 5.347 -4.764) 12.251 5.783 ( 4.958 -2.287 -14.688) 15.670 6.431 ( 1.578 -1.430 6.506) 6.846 6.456 ( 3.643 -3.331 8.506) 9.835 ======================= Grid point 223 (85/147) ======================= q-point: (-0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -3.676 14.554 4.093) 15.558 1.094 ( -6.516 15.697 9.091) 19.275 1.396 ( -2.081 -6.604 -10.633) 12.688 1.484 ( -3.399 2.436 -4.780) 6.351 1.762 ( -7.947 10.803 8.643) 15.954 1.774 ( -8.551 -5.184 5.126) 11.237 1.970 ( -6.057 -3.172 2.871) 7.416 2.093 ( -5.651 -9.447 5.431) 12.275 2.224 ( -12.080 -0.577 0.866) 12.125 2.517 ( -1.666 2.471 -4.575) 5.460 2.858 ( -0.376 -2.717 8.616) 9.042 2.995 ( 0.542 -6.789 1.975) 7.092 3.290 ( 3.762 -3.333 -3.344) 6.036 3.397 ( 7.563 0.258 2.696) 8.034 3.734 ( 4.725 1.154 -4.543) 6.655 3.927 ( -8.255 -1.393 0.036) 8.372 4.069 ( -6.819 0.392 -1.869) 7.081 4.161 ( -1.922 -0.776 -4.342) 4.812 4.201 ( -2.395 1.829 -3.477) 4.601 4.429 ( -6.209 -0.967 -4.148) 7.529 4.600 ( -6.137 -1.169 2.400) 6.693 4.710 ( -2.112 -0.013 -1.463) 2.569 4.801 ( -1.672 0.512 3.396) 3.820 4.918 ( 0.131 -4.789 -0.906) 4.876 5.049 ( 1.783 -1.748 3.985) 4.702 5.430 ( 3.626 -2.612 0.642) 4.514 5.634 ( 5.350 7.231 -6.523) 11.111 5.853 ( 2.726 4.204 -17.127) 17.844 6.471 ( 1.310 -1.951 7.336) 7.703 6.558 ( 3.901 -5.394 9.726) 11.786 ======================= Grid point 224 (86/147) ======================= q-point: (-0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.000 15.677 6.674) 17.039 0.923 ( 0.000 17.189 6.801) 18.486 1.418 ( 0.000 3.510 -5.248) 6.313 1.419 ( 0.000 2.549 -7.623) 8.038 1.497 ( 0.000 15.278 10.785) 18.702 1.822 ( -0.000 -4.470 3.563) 5.717 1.900 ( -0.000 -10.816 3.958) 11.518 2.115 ( 0.000 1.313 -3.654) 3.883 2.116 ( -0.000 -16.227 11.367) 19.812 2.484 ( 0.000 3.764 -5.343) 6.535 2.883 ( -0.000 -4.955 6.895) 8.491 3.048 ( -0.000 -8.279 1.312) 8.382 3.344 ( -0.000 -1.731 -3.610) 4.003 3.474 ( 0.000 4.706 0.095) 4.707 3.784 ( 0.000 0.308 -1.712) 1.740 3.842 ( -0.000 -2.327 1.527) 2.783 3.995 ( -0.000 -1.005 -2.141) 2.365 4.091 ( 0.000 1.966 2.731) 3.365 4.257 ( -0.000 -2.729 -10.894) 11.231 4.329 ( 0.000 1.541 -4.147) 4.424 4.523 ( -0.000 -1.332 4.027) 4.242 4.688 ( -0.000 -2.213 -1.013) 2.434 4.778 ( 0.000 3.375 3.804) 5.086 4.952 ( -0.000 -5.137 -0.928) 5.220 5.076 ( -0.000 -1.570 3.534) 3.867 5.480 ( -0.000 -2.187 0.223) 2.198 5.637 ( 0.000 8.334 -7.266) 11.057 5.838 ( 0.000 8.602 -18.264) 20.188 6.497 ( -0.000 -2.174 7.605) 7.910 6.643 ( -0.000 -7.492 9.854) 12.378 ======================= Grid point 231 (87/147) ======================= q-point: (-0.69 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -5.008 -0.000 6.157) 7.936 1.775 ( -7.306 -0.000 -2.595) 7.753 1.903 ( -4.301 -0.000 6.620) 7.894 2.091 ( -3.912 -0.000 -0.104) 3.914 2.140 ( -5.956 -0.000 0.832) 6.014 2.217 ( -8.617 -0.000 0.396) 8.626 2.371 ( 4.437 0.000 -2.470) 5.078 2.446 ( -7.664 -0.000 -1.703) 7.851 2.662 ( 5.638 0.000 -2.770) 6.282 2.845 ( 6.506 0.000 -0.403) 6.519 2.935 ( 3.830 0.000 5.005) 6.302 3.024 ( 6.454 0.000 4.692) 7.979 3.104 ( 3.418 0.000 -0.767) 3.503 3.149 ( -2.284 -0.000 3.951) 4.563 3.795 ( -15.877 -0.000 -1.127) 15.917 4.209 ( -5.587 -0.000 -12.178) 13.399 4.375 ( 0.888 0.000 -0.290) 0.934 4.435 ( 1.459 0.000 -2.881) 3.229 4.508 ( 1.040 0.000 2.290) 2.515 4.690 ( 0.796 0.000 -2.539) 2.661 4.800 ( -1.873 -0.000 3.407) 3.887 4.819 ( -1.481 -0.000 1.185) 1.897 4.984 ( -0.042 -0.000 -1.036) 1.037 4.986 ( -2.324 -0.000 -0.892) 2.489 5.087 ( -3.463 -0.000 0.900) 3.578 5.131 ( 4.407 0.000 0.595) 4.447 5.193 ( -1.925 -0.000 -0.959) 2.150 5.342 ( -1.112 -0.000 -4.224) 4.368 6.324 ( 0.070 0.000 4.533) 4.534 6.365 ( 0.351 0.000 4.316) 4.330 ======================= Grid point 233 (88/147) ======================= q-point: (-0.62 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -6.176 0.411 1.204) 6.306 1.625 ( -8.723 -1.478 -2.938) 9.323 1.831 ( -3.009 2.892 10.993) 11.759 2.005 ( -10.432 0.802 0.120) 10.463 2.018 ( -8.815 -1.414 0.168) 8.929 2.024 ( -3.667 -4.398 1.591) 5.943 2.274 ( -9.278 0.274 0.077) 9.283 2.436 ( 1.233 -0.717 -5.938) 6.107 2.770 ( 5.095 1.368 2.905) 6.022 2.904 ( 1.692 8.364 2.453) 8.880 2.997 ( 0.953 -6.702 1.497) 6.933 3.079 ( -2.245 0.803 2.838) 3.707 3.152 ( 1.552 2.159 -1.733) 3.174 3.209 ( 6.836 -2.222 3.023) 7.798 3.441 ( -18.685 -1.181 0.940) 18.746 4.115 ( -3.382 0.010 -14.230) 14.626 4.392 ( -0.102 -0.317 -0.221) 0.399 4.455 ( -0.886 2.354 -0.584) 2.582 4.490 ( -2.739 -3.050 1.231) 4.280 4.696 ( -0.440 -0.089 -2.322) 2.365 4.749 ( -1.583 4.013 2.372) 4.923 4.803 ( -1.614 -4.544 1.416) 5.026 4.913 ( -4.354 0.676 0.697) 4.461 4.982 ( -0.940 4.711 0.574) 4.838 5.023 ( -1.037 -2.556 0.480) 2.800 5.146 ( -1.302 0.497 -1.696) 2.195 5.239 ( 7.613 3.943 -1.932) 8.789 5.393 ( 3.314 -7.466 -5.168) 9.666 6.334 ( 0.937 -0.342 4.910) 5.010 6.375 ( 0.623 -0.131 4.457) 4.503 ======================= Grid point 234 (89/147) ======================= q-point: (-0.54 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -6.650 4.868 -0.582) 8.262 1.466 ( -8.843 -3.168 -2.965) 9.850 1.706 ( -7.598 8.862 10.342) 15.596 1.791 ( -8.383 1.006 2.014) 8.680 1.878 ( -7.708 -2.732 0.273) 8.182 2.020 ( -2.282 -8.978 1.835) 9.443 2.107 ( -8.064 -2.980 2.737) 9.023 2.413 ( -4.497 0.008 -8.422) 9.548 2.790 ( -3.306 4.327 7.324) 9.126 2.883 ( -2.488 1.384 2.619) 3.868 2.898 ( -12.032 -1.065 0.176) 12.080 3.012 ( -9.692 -0.271 -0.626) 9.716 3.057 ( -2.423 0.722 5.486) 6.040 3.207 ( 2.325 -1.825 -2.520) 3.885 3.448 ( 9.828 -0.339 0.889) 9.874 4.089 ( 0.487 -0.099 -15.252) 15.260 4.288 ( -9.556 -0.632 1.311) 9.667 4.410 ( -4.265 1.240 -1.439) 4.669 4.446 ( -3.623 -1.614 1.234) 4.154 4.664 ( -3.197 0.979 -2.647) 4.265 4.711 ( -0.072 1.674 1.378) 2.169 4.777 ( -4.002 -2.092 0.527) 4.546 4.867 ( -0.281 -0.866 3.523) 3.639 4.903 ( -1.818 2.817 1.734) 3.774 5.011 ( -4.015 -1.273 0.306) 4.223 5.176 ( 4.459 -0.940 -0.923) 4.650 5.392 ( 11.158 4.994 -3.995) 12.861 5.552 ( 7.737 -8.033 -8.387) 13.954 6.365 ( 1.878 -0.966 5.969) 6.331 6.392 ( 1.049 -0.407 5.146) 5.268 ======================= Grid point 235 (90/147) ======================= q-point: (-0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -6.244 9.463 0.737) 11.362 1.340 ( -6.434 -5.789 -3.210) 9.230 1.480 ( -8.324 10.352 6.956) 14.995 1.645 ( -5.781 4.909 2.457) 7.972 1.762 ( -6.491 -3.814 3.124) 8.152 1.948 ( -6.798 -4.100 0.549) 7.957 2.054 ( -4.782 -10.159 3.837) 11.866 2.216 ( -14.924 1.626 -5.515) 15.994 2.568 ( -13.479 0.160 -0.560) 13.491 2.647 ( -8.745 5.631 -0.248) 10.404 2.864 ( -0.635 0.086 11.091) 11.109 2.931 ( -3.107 -1.434 1.841) 3.886 3.077 ( 3.851 -5.577 4.019) 7.879 3.281 ( 4.465 -0.242 -0.949) 4.572 3.628 ( 8.147 0.123 -3.712) 8.953 4.083 ( -8.273 -0.284 -2.115) 8.544 4.130 ( 0.054 -0.678 -10.995) 11.016 4.253 ( -9.466 1.133 -2.710) 9.911 4.356 ( -6.569 0.301 1.702) 6.792 4.551 ( -7.303 0.155 -2.315) 7.663 4.693 ( -3.568 0.265 1.346) 3.823 4.743 ( 1.168 1.505 0.208) 1.916 4.828 ( -1.990 -0.575 0.451) 2.120 4.885 ( -4.753 -2.461 -0.498) 5.376 4.970 ( 2.073 -2.115 4.989) 5.802 5.290 ( 5.671 -2.081 1.389) 6.198 5.583 ( 10.805 5.114 -6.538) 13.626 5.750 ( 8.409 -3.218 -11.467) 14.579 6.415 ( 1.838 -1.269 6.785) 7.143 6.425 ( 2.558 -1.702 7.093) 7.730 ======================= Grid point 236 (91/147) ======================= q-point: (-0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -3.700 11.234 3.890) 12.451 1.270 ( -6.266 12.550 5.972) 15.245 1.302 ( -1.968 -7.404 -6.828) 10.262 1.519 ( -4.270 3.038 -2.402) 5.765 1.674 ( -5.072 -6.333 3.970) 9.033 1.838 ( -8.005 -1.308 2.690) 8.546 1.937 ( -7.307 -8.565 3.206) 11.706 2.031 ( -3.324 4.390 4.122) 6.878 2.271 ( -12.732 7.459 1.125) 14.799 2.534 ( -2.271 1.064 -3.837) 4.584 2.836 ( -1.468 -0.860 8.131) 8.307 2.934 ( 0.682 -3.408 5.226) 6.276 3.212 ( 3.812 -9.755 -0.068) 10.474 3.388 ( 6.288 -1.191 1.977) 6.699 3.749 ( 4.840 1.245 -6.006) 7.813 3.909 ( -8.494 -1.500 1.269) 8.719 4.068 ( -8.213 -0.696 -1.960) 8.473 4.167 ( 0.380 2.070 -7.505) 7.795 4.228 ( -2.860 2.216 -3.619) 5.117 4.419 ( -6.037 -0.731 -3.355) 6.945 4.590 ( -6.349 -0.376 1.985) 6.663 4.700 ( -4.822 -1.165 -1.270) 5.121 4.815 ( 1.375 1.311 1.362) 2.338 4.866 ( -0.042 -3.758 -1.222) 3.952 5.030 ( 2.107 -1.405 5.327) 5.899 5.397 ( 3.581 -2.729 2.526) 5.162 5.716 ( 6.039 6.353 -8.633) 12.303 5.887 ( 4.913 1.585 -13.639) 14.583 6.450 ( 1.137 -1.468 7.274) 7.507 6.504 ( 3.129 -3.813 8.955) 10.223 ======================= Grid point 237 (92/147) ======================= q-point: (-0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.000 12.970 6.236) 14.391 1.111 ( 0.000 13.928 4.097) 14.518 1.345 ( -0.000 -8.630 -11.391) 14.291 1.457 ( 0.000 2.866 -4.734) 5.534 1.652 ( -0.000 -3.097 4.562) 5.514 1.777 ( -0.000 -2.994 4.823) 5.677 1.880 ( 0.000 14.463 10.856) 18.084 1.954 ( -0.000 -10.095 9.482) 13.850 2.124 ( 0.000 0.330 -3.965) 3.979 2.511 ( 0.000 0.867 -5.517) 5.585 2.835 ( -0.000 -2.941 7.982) 8.507 2.967 ( -0.000 -4.878 4.813) 6.853 3.299 ( -0.000 -6.433 -3.582) 7.362 3.488 ( -0.000 -2.296 3.480) 4.169 3.794 ( 0.000 1.973 -6.246) 6.551 3.815 ( -0.000 -2.005 1.717) 2.640 3.982 ( -0.000 -1.015 -2.257) 2.474 4.116 ( 0.000 2.207 2.598) 3.409 4.248 ( 0.000 1.170 -12.412) 12.467 4.342 ( 0.000 0.539 -4.053) 4.089 4.511 ( -0.000 -0.692 3.992) 4.051 4.661 ( -0.000 -2.329 -0.806) 2.464 4.818 ( 0.000 2.983 1.379) 3.286 4.893 ( -0.000 -4.519 -1.130) 4.659 5.058 ( -0.000 -1.343 4.824) 5.008 5.449 ( -0.000 -2.798 2.122) 3.512 5.732 ( 0.000 7.498 -8.949) 11.675 5.915 ( 0.000 4.519 -15.191) 15.849 6.472 ( -0.000 -1.933 7.642) 7.883 6.567 ( -0.000 -5.336 9.390) 10.800 ======================= Grid point 246 (93/147) ======================= q-point: (-0.62 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -9.313 -0.000 -2.602) 9.670 1.456 ( -4.842 -0.000 -0.457) 4.864 1.760 ( -11.363 -0.000 3.733) 11.960 1.823 ( -1.378 -0.000 9.559) 9.657 1.860 ( -8.293 -0.000 -0.938) 8.346 1.932 ( -3.654 -0.000 3.392) 4.986 2.094 ( -9.272 -0.000 1.685) 9.424 2.413 ( -4.114 -0.000 -8.882) 9.789 2.823 ( -1.294 -0.000 10.207) 10.288 2.875 ( -8.883 -0.000 -0.080) 8.883 2.902 ( -11.058 -0.000 -1.184) 11.121 3.011 ( -9.856 -0.000 -0.612) 9.875 3.061 ( -1.091 -0.000 5.863) 5.963 3.196 ( 3.164 0.000 -2.728) 4.177 3.446 ( 10.001 0.000 1.481) 10.110 4.088 ( 0.608 0.000 -14.953) 14.965 4.284 ( -9.930 -0.000 1.613) 10.060 4.424 ( -5.755 -0.000 -2.524) 6.285 4.429 ( -1.472 -0.000 2.053) 2.526 4.666 ( -3.032 -0.000 -3.363) 4.528 4.738 ( -0.793 -0.000 0.948) 1.236 4.749 ( -2.758 -0.000 1.228) 3.019 4.862 ( -0.434 -0.000 4.383) 4.404 4.923 ( -3.011 -0.000 1.625) 3.422 5.002 ( -4.810 -0.000 -0.065) 4.810 5.170 ( 4.363 0.000 -1.161) 4.515 5.457 ( 12.153 0.000 -4.494) 12.957 5.468 ( 8.105 0.000 -7.380) 10.961 6.359 ( 1.781 0.000 5.700) 5.972 6.389 ( 0.990 0.000 5.054) 5.150 ======================= Grid point 248 (94/147) ======================= q-point: (-0.54 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -7.388 -2.058 -1.174) 7.758 1.340 ( -6.499 3.668 2.305) 7.811 1.562 ( -7.348 3.296 0.441) 8.066 1.707 ( -7.564 -0.268 -1.129) 7.653 1.759 ( -3.058 8.628 9.616) 13.277 1.907 ( -4.819 -6.512 3.147) 8.691 1.926 ( -7.802 -6.582 2.637) 10.543 2.229 ( -14.198 0.494 -7.327) 15.984 2.565 ( -11.703 -0.256 -1.348) 11.783 2.697 ( -8.012 2.199 -2.666) 8.726 2.868 ( 1.114 0.385 12.508) 12.563 2.932 ( -3.375 1.144 1.698) 3.948 3.018 ( -2.021 -3.651 6.761) 7.945 3.278 ( 4.813 -0.146 -1.237) 4.971 3.627 ( 8.411 -0.079 -3.608) 9.152 4.077 ( -10.717 -0.407 2.149) 10.938 4.125 ( 2.151 -0.186 -13.741) 13.909 4.267 ( -8.872 0.818 -4.110) 9.812 4.358 ( -5.877 -0.026 1.311) 6.021 4.552 ( -7.788 0.053 -2.328) 8.128 4.695 ( -3.745 0.044 1.150) 3.917 4.756 ( 1.685 0.574 -0.548) 1.863 4.826 ( -2.064 0.018 -0.431) 2.109 4.865 ( -7.244 -0.828 0.098) 7.292 4.951 ( 3.363 -0.961 5.762) 6.740 5.271 ( 5.369 -0.826 2.124) 5.833 5.639 ( 10.474 3.836 -9.391) 14.581 5.709 ( 11.076 -3.204 -7.812) 13.928 6.403 ( 2.521 -0.542 7.088) 7.543 6.413 ( 1.420 -0.460 6.116) 6.295 ======================= Grid point 249 (95/147) ======================= q-point: (-0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -4.430 3.229 3.357) 6.428 1.215 ( -3.488 -4.088 1.124) 5.490 1.404 ( -7.073 8.133 1.132) 10.838 1.556 ( -6.449 2.800 -1.832) 7.265 1.633 ( -6.159 -0.316 3.570) 7.126 1.806 ( -4.683 -3.234 1.557) 5.900 1.827 ( -8.132 -8.030 3.104) 11.843 2.075 ( 0.190 1.810 -1.651) 2.457 2.367 ( -9.589 6.209 0.401) 11.431 2.562 ( -3.300 4.216 -2.249) 5.807 2.842 ( -1.969 2.473 7.056) 7.732 2.909 ( 1.020 -1.029 8.391) 8.515 3.071 ( 1.512 -13.032 4.405) 13.839 3.376 ( 4.898 -0.741 0.191) 4.957 3.760 ( 5.170 0.536 -5.756) 7.756 3.895 ( -7.826 -0.881 2.012) 8.128 4.058 ( -8.000 -0.779 -2.320) 8.366 4.202 ( -0.455 3.236 -7.498) 8.179 4.245 ( -1.654 0.438 -6.095) 6.331 4.412 ( -6.088 -0.421 -2.709) 6.677 4.589 ( -6.262 0.153 1.179) 6.374 4.688 ( -6.005 -0.823 -0.852) 6.121 4.822 ( 1.139 -0.669 -1.061) 1.694 4.835 ( 0.978 -0.874 -1.204) 1.780 5.017 ( 2.443 -0.757 6.510) 6.994 5.370 ( 3.588 -1.733 4.336) 5.889 5.781 ( 6.142 4.328 -11.521) 13.755 5.894 ( 6.472 -0.259 -9.792) 11.740 6.438 ( 1.080 -0.529 7.149) 7.249 6.467 ( 2.563 -2.245 8.395) 9.060 ======================= Grid point 250 (96/147) ======================= q-point: (-0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 7.386 6.955) 10.145 1.235 ( -0.000 -9.151 -4.480) 10.188 1.248 ( 0.000 8.846 2.286) 9.137 1.484 ( 0.000 1.693 -4.364) 4.681 1.578 ( -0.000 -4.220 2.173) 4.746 1.752 ( -0.000 -1.147 5.746) 5.859 1.822 ( -0.000 -9.474 1.358) 9.571 2.124 ( -0.000 -0.282 -3.956) 3.966 2.133 ( 0.000 19.710 9.276) 21.783 2.518 ( 0.000 1.380 -3.455) 3.720 2.816 ( 0.000 0.007 6.026) 6.026 2.930 ( -0.000 -1.724 8.761) 8.929 3.178 ( -0.000 -13.725 0.860) 13.752 3.449 ( -0.000 -3.003 2.112) 3.672 3.795 ( -0.000 -1.340 1.840) 2.276 3.825 ( 0.000 2.603 -6.961) 7.431 3.971 ( -0.000 -0.777 -2.279) 2.408 4.142 ( 0.000 1.969 2.324) 3.046 4.276 ( 0.000 2.937 -15.609) 15.883 4.341 ( -0.000 -0.523 -3.314) 3.355 4.508 ( 0.000 0.194 3.357) 3.363 4.635 ( -0.000 -1.936 -0.585) 2.022 4.841 ( -0.000 -0.759 -1.069) 1.311 4.851 ( -0.000 -0.914 -1.380) 1.655 5.045 ( -0.000 -0.826 6.226) 6.281 5.418 ( -0.000 -2.307 4.373) 4.945 5.812 ( 0.000 5.575 -11.490) 12.771 5.951 ( 0.000 1.772 -11.490) 11.626 6.454 ( -0.000 -1.079 7.579) 7.655 6.514 ( -0.000 -3.573 8.856) 9.550 ======================= Grid point 261 (97/147) ======================= q-point: (-0.54 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -3.721 -0.000 0.902) 3.828 1.220 ( -5.595 -0.000 6.432) 8.525 1.456 ( -7.866 -0.000 -0.819) 7.909 1.568 ( -6.107 -0.000 -2.469) 6.587 1.652 ( -9.275 -0.000 5.833) 10.957 1.755 ( -5.450 -0.000 -1.731) 5.718 1.793 ( -4.062 -0.000 4.431) 6.011 2.084 ( 0.418 0.000 -2.703) 2.735 2.400 ( -7.047 -0.000 -1.203) 7.149 2.602 ( -2.915 -0.000 -3.182) 4.316 2.892 ( 0.036 0.000 11.573) 11.573 2.907 ( 0.546 0.000 4.204) 4.239 2.945 ( -2.252 -0.000 8.367) 8.665 3.371 ( 4.469 0.000 -0.396) 4.487 3.763 ( 5.221 0.000 -5.516) 7.595 3.889 ( -7.364 -0.000 2.206) 7.687 4.053 ( -7.812 -0.000 -2.470) 8.193 4.234 ( -6.182 -0.000 1.398) 6.338 4.237 ( 4.158 0.000 -15.761) 16.300 4.410 ( -6.134 -0.000 -2.517) 6.631 4.591 ( -6.163 -0.000 0.758) 6.209 4.683 ( -6.412 -0.000 -0.721) 6.453 4.814 ( 0.108 0.000 -1.682) 1.686 4.834 ( 2.119 0.000 -1.542) 2.620 5.012 ( 2.593 0.000 6.984) 7.450 5.359 ( 3.608 0.000 5.115) 6.259 5.810 ( 5.847 0.000 -14.085) 15.250 5.890 ( 7.327 0.000 -6.882) 10.052 6.436 ( 1.036 0.000 6.963) 7.040 6.453 ( 2.378 0.000 8.317) 8.650 ======================= Grid point 263 (98/147) ======================= q-point: (-0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.000 -2.907 1.080) 3.101 1.164 ( 0.000 0.376 7.464) 7.473 1.319 ( 0.000 2.929 1.393) 3.243 1.498 ( 0.000 0.558 -4.149) 4.186 1.572 ( 0.000 1.979 1.730) 2.628 1.725 ( -0.000 -5.752 -2.244) 6.174 1.746 ( -0.000 -0.114 6.137) 6.138 2.120 ( -0.000 -0.230 -3.834) 3.841 2.294 ( 0.000 6.171 2.663) 6.721 2.561 ( 0.000 4.600 -2.401) 5.188 2.849 ( 0.000 6.493 6.545) 9.219 2.919 ( -0.000 -0.304 10.726) 10.730 2.995 ( -0.000 -15.323 5.544) 16.295 3.426 ( -0.000 -0.964 0.190) 0.983 3.784 ( -0.000 -0.470 1.897) 1.954 3.848 ( 0.000 1.017 -6.393) 6.473 3.965 ( -0.000 -0.294 -2.272) 2.291 4.160 ( 0.000 0.858 2.078) 2.248 4.305 ( 0.000 1.487 -17.956) 18.018 4.334 ( -0.000 -0.455 -2.552) 2.592 4.512 ( 0.000 0.290 2.685) 2.701 4.617 ( -0.000 -0.817 -0.417) 0.918 4.820 ( -0.000 -1.109 -1.731) 2.056 4.856 ( 0.000 0.279 -2.487) 2.503 5.039 ( -0.000 -0.261 7.141) 7.145 5.398 ( -0.000 -0.878 5.997) 6.061 5.860 ( 0.000 2.259 -14.467) 14.643 5.962 ( 0.000 0.233 -7.896) 7.899 6.447 ( -0.000 -0.140 7.397) 7.398 6.483 ( -0.000 -1.479 8.668) 8.793 ======================= Grid point 350 (99/147) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 0.000 19.466) 19.466 0.819 ( 0.000 0.000 17.778) 17.778 1.135 ( 0.000 0.000 -12.969) 12.969 1.158 ( 0.000 0.000 -16.989) 16.989 1.570 ( 0.000 0.000 26.767) 26.767 1.984 ( 0.000 0.000 0.584) 0.584 2.002 ( 0.000 0.000 -1.267) 1.267 2.007 ( 0.000 0.000 -15.120) 15.120 2.432 ( 0.000 0.000 10.181) 10.181 2.695 ( 0.000 0.000 -14.881) 14.881 3.056 ( 0.000 0.000 4.127) 4.127 3.098 ( 0.000 0.000 5.384) 5.384 3.290 ( 0.000 0.000 11.782) 11.782 3.554 ( 0.000 0.000 -5.664) 5.664 3.802 ( 0.000 0.000 1.724) 1.724 3.929 ( 0.000 0.000 2.019) 2.019 3.943 ( 0.000 0.000 -14.810) 14.810 3.976 ( 0.000 0.000 -2.434) 2.434 4.117 ( 0.000 0.000 4.009) 4.009 4.202 ( 0.000 0.000 -4.233) 4.233 4.631 ( 0.000 0.000 3.539) 3.539 4.694 ( 0.000 0.000 -2.579) 2.579 4.920 ( 0.000 0.000 2.444) 2.444 4.984 ( 0.000 0.000 -3.582) 3.582 5.154 ( 0.000 0.000 2.003) 2.003 5.190 ( 0.000 0.000 -1.506) 1.506 5.478 ( 0.000 0.000 0.635) 0.635 5.495 ( 0.000 0.000 -0.997) 0.997 6.715 ( 0.000 0.000 8.469) 8.469 6.866 ( 0.000 0.000 -6.122) 6.122 ======================= Grid point 351 (100/147) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 7.474 -0.989 12.889) 14.932 0.883 ( 6.988 -3.588 10.342) 12.987 1.222 ( 7.839 -0.789 -8.189) 11.364 1.266 ( 8.678 0.858 -14.040) 16.528 1.706 ( 12.181 -3.722 23.416) 26.656 2.002 ( 2.527 -1.198 -5.748) 6.392 2.048 ( 7.040 1.226 1.949) 7.407 2.138 ( 9.093 0.246 -6.829) 11.374 2.407 ( -1.113 0.545 9.768) 9.846 2.679 ( 1.011 4.836 -15.112) 15.899 3.048 ( -0.363 -0.352 5.137) 5.162 3.094 ( -0.769 -2.817 5.579) 6.296 3.253 ( -2.618 1.485 8.865) 9.362 3.490 ( -3.593 6.728 -5.182) 9.221 3.691 ( -9.434 -3.613 4.552) 11.081 3.854 ( -6.204 0.036 -12.123) 13.618 4.035 ( 6.821 0.126 -1.943) 7.094 4.046 ( 6.104 -0.699 -2.145) 6.508 4.236 ( 10.533 0.024 4.877) 11.607 4.345 ( 9.914 0.125 -5.749) 11.461 4.649 ( 1.243 -0.298 2.177) 2.525 4.689 ( -0.601 -0.016 -1.609) 1.718 4.955 ( 4.012 1.557 3.424) 5.500 5.032 ( 2.514 1.320 -3.228) 4.299 5.139 ( -1.432 -0.237 2.549) 2.934 5.225 ( 3.729 -2.585 -7.196) 8.507 5.454 ( -2.703 -0.730 -0.324) 2.819 5.460 ( -3.561 -1.246 -0.824) 3.862 6.689 ( -2.347 0.701 7.781) 8.157 6.810 ( -4.599 1.579 -3.528) 6.008 ======================= Grid point 352 (101/147) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 14.194 -1.042 6.231) 15.537 1.122 ( 13.879 -4.888 2.599) 14.942 1.414 ( 11.165 -0.634 -3.595) 11.746 1.433 ( 9.722 2.363 -6.997) 12.209 1.971 ( 10.185 -2.132 8.428) 13.391 2.089 ( 4.914 -1.706 -4.114) 6.632 2.238 ( 10.819 1.164 3.729) 11.503 2.272 ( 6.028 5.268 0.873) 8.053 2.458 ( 7.543 -4.805 10.230) 13.588 2.735 ( 7.219 1.586 -11.288) 13.492 3.069 ( 3.059 0.806 5.706) 6.524 3.105 ( 0.272 -1.451 4.468) 4.705 3.188 ( -2.839 1.682 5.277) 6.224 3.366 ( -4.611 6.748 -0.081) 8.174 3.518 ( -10.788 -4.061 1.293) 11.599 3.710 ( -7.785 0.096 -17.898) 19.518 4.177 ( 7.684 0.140 -0.189) 7.687 4.191 ( 7.883 -0.527 -1.691) 8.080 4.446 ( 9.898 0.995 3.170) 10.441 4.497 ( 5.446 0.084 -1.796) 5.735 4.675 ( 0.031 -1.030 0.590) 1.187 4.679 ( 1.255 -1.301 0.344) 1.840 5.004 ( -0.702 3.124 1.681) 3.617 5.024 ( -0.236 1.867 -0.203) 1.892 5.127 ( 1.341 -0.366 6.733) 6.875 5.296 ( -0.791 -0.140 -6.499) 6.549 5.364 ( -6.188 -1.002 0.727) 6.310 5.449 ( 2.559 -1.861 -10.973) 11.420 6.627 ( -3.162 1.241 6.409) 7.254 6.701 ( -4.969 2.316 -0.247) 5.487 ======================= Grid point 353 (102/147) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 15.037 0.031 2.982) 15.330 1.428 ( 14.278 -3.157 -2.032) 14.763 1.620 ( 11.281 1.791 0.409) 11.430 1.652 ( 12.804 -0.830 -1.912) 12.972 2.114 ( 5.100 0.520 3.873) 6.426 2.187 ( 4.386 -0.014 -3.234) 5.450 2.311 ( 3.247 2.534 2.562) 4.850 2.369 ( 3.254 1.877 -3.098) 4.869 2.733 ( 10.618 -3.267 9.566) 14.660 2.849 ( 2.030 -2.519 -0.936) 3.368 3.111 ( 1.044 2.828 15.076) 15.375 3.115 ( 0.134 2.023 5.126) 5.512 3.167 ( 1.397 3.334 -0.655) 3.674 3.283 ( 2.180 -1.685 1.321) 3.056 3.340 ( -8.361 -1.502 -4.573) 9.648 3.610 ( -1.143 -1.536 -23.159) 23.238 4.314 ( 6.073 -0.195 0.186) 6.079 4.336 ( 6.455 0.056 -1.957) 6.746 4.548 ( 0.876 -1.381 1.055) 1.946 4.557 ( 1.015 -1.272 -0.032) 1.627 4.713 ( 4.012 0.130 2.866) 4.932 4.752 ( 4.629 -1.156 -0.978) 4.870 4.935 ( -3.482 2.426 2.220) 4.789 4.978 ( -2.979 2.223 -1.665) 4.073 5.168 ( 0.611 1.830 4.289) 4.703 5.227 ( -4.447 0.579 -1.929) 4.882 5.266 ( -2.694 -1.379 6.570) 7.233 5.519 ( 2.943 1.246 -16.160) 16.473 6.561 ( -2.782 1.477 5.062) 5.962 6.600 ( -3.923 2.549 1.504) 4.915 ======================= Grid point 354 (103/147) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 12.034 1.407 1.152) 12.170 1.676 ( 10.425 0.756 -4.519) 11.388 1.849 ( 12.365 -0.586 5.834) 13.685 1.906 ( 12.548 -1.160 -1.112) 12.651 2.181 ( 2.824 1.189 4.048) 5.076 2.255 ( 3.198 2.709 -2.633) 4.950 2.362 ( 2.459 0.007 0.644) 2.542 2.395 ( 0.070 -0.033 -2.571) 2.572 2.752 ( -3.970 0.548 3.750) 5.489 2.786 ( -8.427 1.382 1.532) 8.676 3.020 ( -6.036 0.476 9.458) 11.230 3.099 ( -4.728 -2.609 5.705) 7.855 3.216 ( -0.543 -2.436 -3.415) 4.230 3.257 ( 1.791 2.833 -3.118) 4.578 3.489 ( 14.821 -2.331 4.124) 15.559 3.728 ( 11.684 -0.065 -18.000) 21.459 4.391 ( 1.567 0.375 0.202) 1.624 4.411 ( 1.337 1.169 -1.620) 2.404 4.580 ( 1.335 -3.300 0.590) 3.608 4.586 ( 2.183 -3.540 0.187) 4.163 4.786 ( 2.959 0.249 2.600) 3.947 4.817 ( -0.647 -0.092 -0.168) 0.674 4.875 ( 0.405 1.024 0.277) 1.136 4.897 ( -3.516 2.187 -1.527) 4.414 5.121 ( -1.938 1.269 1.664) 2.853 5.160 ( -1.826 0.994 -1.634) 2.644 5.276 ( 1.337 0.897 9.798) 9.930 5.532 ( -0.226 3.331 -14.360) 14.743 6.505 ( -2.040 1.362 3.845) 4.561 6.521 ( -2.822 2.276 2.447) 4.374 ======================= Grid point 355 (104/147) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 7.182 2.074 0.188) 7.478 1.825 ( 5.992 2.256 -3.149) 7.136 2.055 ( 7.338 0.142 7.478) 10.478 2.124 ( 8.301 -0.381 -1.250) 8.403 2.233 ( 4.102 0.869 2.030) 4.659 2.268 ( 1.178 4.336 -0.975) 4.597 2.363 ( -3.638 -2.017 0.512) 4.191 2.387 ( -0.333 -0.499 -1.110) 1.261 2.623 ( -5.473 1.763 6.040) 8.340 2.698 ( -1.708 -2.501 -0.747) 3.119 2.926 ( -3.249 -1.485 6.548) 7.459 3.035 ( -2.437 -0.475 -1.275) 2.791 3.164 ( -3.961 -0.142 -1.374) 4.195 3.248 ( -3.464 -2.394 -5.692) 7.080 3.783 ( 13.228 0.583 6.545) 14.770 3.973 ( 12.339 0.984 -12.470) 17.570 4.385 ( -1.085 0.852 0.049) 1.381 4.397 ( -1.209 1.206 -1.063) 2.012 4.622 ( -0.077 -0.588 1.503) 1.615 4.651 ( 1.245 -1.175 -0.844) 1.909 4.757 ( -1.995 -1.006 1.733) 2.827 4.814 ( -0.937 -2.534 -3.139) 4.141 4.879 ( 3.869 -0.679 2.772) 4.808 4.917 ( 2.033 -0.630 -0.760) 2.260 5.104 ( 0.561 1.298 1.752) 2.251 5.139 ( -0.026 1.127 -1.355) 1.763 5.277 ( -0.466 1.590 7.519) 7.699 5.476 ( -3.030 4.154 -11.190) 12.315 6.464 ( -1.696 1.500 3.015) 3.770 6.467 ( -1.352 1.033 2.774) 3.255 ======================= Grid point 356 (105/147) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 1.939 1.241 -0.503) 2.357 1.879 ( 1.197 1.587 -1.796) 2.678 2.118 ( 0.803 0.382 5.801) 5.868 2.175 ( -0.292 0.946 -1.296) 1.630 2.283 ( 0.201 -0.037 4.060) 4.065 2.335 ( 4.015 -0.268 -0.507) 4.056 2.346 ( 2.030 -0.514 1.784) 2.751 2.370 ( -0.781 0.769 0.391) 1.163 2.561 ( -1.214 0.113 5.636) 5.767 2.677 ( -2.019 -1.776 -2.088) 3.405 2.938 ( 2.852 -1.082 2.891) 4.203 3.012 ( -0.458 -0.078 -2.566) 2.608 3.081 ( -3.707 0.641 0.535) 3.800 3.182 ( -3.344 -1.471 -6.520) 7.474 3.963 ( 5.305 0.601 7.357) 9.090 4.150 ( 5.475 0.209 -11.470) 12.712 4.358 ( -0.837 0.725 -0.055) 1.108 4.369 ( -0.811 0.654 -1.096) 1.512 4.583 ( -1.924 0.699 2.077) 2.916 4.626 ( -1.816 0.590 -2.071) 2.817 4.767 ( 0.745 -0.748 3.876) 4.017 4.846 ( 1.191 -1.547 -3.679) 4.165 4.958 ( 1.423 -1.194 1.072) 2.145 4.975 ( 3.606 -2.548 -0.524) 4.446 5.113 ( 0.770 0.522 1.648) 1.893 5.132 ( -0.346 0.967 0.302) 1.071 5.251 ( -0.809 0.776 4.192) 4.339 5.386 ( -2.995 2.760 -8.163) 9.123 6.435 ( -0.613 0.563 3.133) 3.241 6.445 ( -0.455 0.354 2.252) 2.325 ======================= Grid point 364 (106/147) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 14.404 0.000 5.198) 15.313 1.091 ( 14.667 0.000 3.358) 15.046 1.412 ( 11.475 0.000 -3.136) 11.896 1.448 ( 9.707 0.000 -7.515) 12.277 1.957 ( 11.798 0.000 9.445) 15.113 2.077 ( 5.102 0.000 -3.608) 6.249 2.246 ( 10.874 0.000 3.898) 11.551 2.312 ( 6.926 0.000 -3.185) 7.623 2.421 ( 5.895 0.000 13.986) 15.177 2.744 ( 4.914 0.000 -13.801) 14.650 3.078 ( 4.230 0.000 1.107) 4.372 3.092 ( 1.473 0.000 8.675) 8.799 3.198 ( -3.356 -0.000 7.567) 8.277 3.438 ( -4.274 -0.000 -5.537) 6.994 3.463 ( -12.184 -0.000 7.162) 14.133 3.711 ( -8.139 -0.000 -18.428) 20.145 4.178 ( 7.391 0.000 -0.479) 7.406 4.187 ( 8.228 0.000 -1.588) 8.380 4.453 ( 9.985 0.000 2.935) 10.407 4.497 ( 4.998 0.000 -1.427) 5.198 4.669 ( -0.640 -0.000 0.329) 0.719 4.670 ( 1.876 0.000 0.400) 1.918 5.028 ( -2.766 -0.000 0.842) 2.892 5.032 ( 1.288 0.000 0.775) 1.504 5.124 ( 1.759 0.000 6.741) 6.967 5.295 ( -0.386 -0.000 -6.058) 6.070 5.358 ( -6.118 -0.000 0.339) 6.128 5.437 ( 3.574 0.000 -11.267) 11.820 6.635 ( -3.209 -0.000 6.673) 7.404 6.715 ( -5.144 -0.000 -0.628) 5.182 ======================= Grid point 365 (107/147) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 15.513 -0.202 1.926) 15.633 1.399 ( 15.763 -1.368 -0.525) 15.831 1.640 ( 10.734 1.167 -0.889) 10.834 1.650 ( 12.785 0.037 -1.299) 12.851 2.115 ( 5.284 -0.033 3.374) 6.269 2.180 ( 5.140 -0.581 -2.814) 5.888 2.336 ( 2.035 1.285 2.285) 3.319 2.387 ( 2.040 0.924 -2.886) 3.653 2.703 ( 14.879 -1.504 10.553) 18.304 2.827 ( 1.589 -1.004 -1.016) 2.136 3.120 ( -2.447 0.224 16.646) 16.827 3.155 ( 3.014 2.675 4.374) 5.948 3.207 ( 2.594 2.984 -1.448) 4.211 3.246 ( -2.311 -3.524 1.502) 4.474 3.330 ( -7.489 -0.439 -5.056) 9.047 3.598 ( -1.255 -0.486 -23.258) 23.297 4.312 ( 6.106 -0.108 0.257) 6.113 4.337 ( 6.943 0.076 -2.168) 7.274 4.534 ( -0.335 -0.687 1.119) 1.355 4.546 ( -0.212 -0.553 -0.252) 0.644 4.719 ( 5.460 0.714 1.971) 5.848 4.739 ( 4.502 -0.891 -0.124) 4.591 4.956 ( -3.935 0.979 2.194) 4.610 4.997 ( -3.035 0.893 -1.516) 3.508 5.185 ( 0.849 0.830 4.114) 4.282 5.229 ( -4.254 -0.041 -1.900) 4.660 5.254 ( -2.278 -0.587 7.399) 7.764 5.529 ( 3.915 0.406 -17.069) 17.517 6.573 ( -2.924 0.545 5.518) 6.269 6.622 ( -4.207 0.960 1.089) 4.451 ======================= Grid point 366 (108/147) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 12.471 0.577 0.580) 12.498 1.677 ( 11.752 -0.268 -3.520) 12.271 1.849 ( 11.731 0.384 5.309) 12.882 1.898 ( 12.597 -0.263 -0.623) 12.615 2.186 ( 2.588 -0.087 4.264) 4.989 2.276 ( 4.637 0.885 -3.601) 5.938 2.363 ( 1.142 0.251 1.006) 1.542 2.397 ( -0.682 0.285 -2.378) 2.490 2.768 ( -4.628 1.841 3.412) 6.037 2.799 ( -6.393 0.312 1.099) 6.495 3.034 ( -6.084 1.559 11.100) 12.754 3.072 ( -3.995 -1.736 6.340) 7.692 3.181 ( -4.382 -2.928 -3.747) 6.467 3.291 ( 0.364 2.440 -6.946) 7.371 3.459 ( 17.123 -2.383 6.967) 18.639 3.730 ( 12.948 0.270 -18.250) 22.378 4.397 ( 2.339 0.588 0.656) 2.500 4.427 ( 1.931 1.409 -2.033) 3.138 4.541 ( 0.721 -2.836 0.547) 2.977 4.546 ( 1.561 -2.773 -0.141) 3.185 4.790 ( 1.297 0.306 1.575) 2.063 4.817 ( 1.578 0.101 -0.546) 1.673 4.886 ( -1.426 0.688 1.926) 2.494 4.922 ( -3.625 1.689 -1.461) 4.258 5.134 ( -1.950 0.802 1.283) 2.468 5.167 ( -1.884 0.261 -1.783) 2.607 5.284 ( 1.913 0.460 10.984) 11.159 5.562 ( 0.098 1.691 -15.408) 15.500 6.518 ( -2.276 0.791 4.364) 4.985 6.543 ( -3.249 1.348 2.115) 4.105 ======================= Grid point 367 (109/147) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 7.093 1.325 -0.194) 7.218 1.845 ( 6.036 0.976 -3.294) 6.945 2.057 ( 8.171 0.253 8.688) 11.929 2.120 ( 9.194 -0.361 -0.448) 9.212 2.236 ( 3.260 -0.158 3.914) 5.096 2.316 ( 0.217 3.420 -1.486) 3.735 2.349 ( -3.937 -0.363 -0.114) 3.955 2.384 ( 1.581 0.052 -3.334) 3.691 2.644 ( -6.383 1.519 3.261) 7.327 2.673 ( -3.514 -1.695 0.210) 3.907 2.924 ( -3.156 1.300 9.091) 9.710 3.027 ( -1.779 -0.840 0.576) 2.050 3.128 ( -4.521 -5.430 -1.429) 7.209 3.241 ( -3.556 0.978 -8.443) 9.213 3.791 ( 14.479 0.594 6.735) 15.980 3.982 ( 11.807 0.562 -12.348) 17.093 4.399 ( -0.689 1.452 0.273) 1.630 4.414 ( -1.214 1.553 -0.995) 2.208 4.604 ( 2.533 -2.235 1.178) 3.577 4.628 ( 3.629 -2.349 -0.991) 4.435 4.746 ( -3.150 -0.853 1.114) 3.448 4.793 ( -2.894 -0.825 -2.856) 4.148 4.881 ( 1.797 0.687 2.744) 3.351 4.912 ( 1.421 -0.284 -0.084) 1.452 5.119 ( 0.443 1.099 1.402) 1.836 5.149 ( -0.070 0.577 -1.435) 1.548 5.293 ( -0.544 1.004 8.724) 8.798 5.516 ( -3.289 2.619 -12.438) 13.129 6.476 ( -1.598 0.722 3.267) 3.708 6.481 ( -2.309 1.158 2.758) 3.779 ======================= Grid point 368 (110/147) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 0.779 0.919 -0.513) 1.310 1.897 ( 0.029 1.186 -2.236) 2.531 2.121 ( 0.100 0.205 6.951) 6.955 2.185 ( -1.261 0.817 -1.313) 1.996 2.280 ( -0.556 -0.233 4.471) 4.512 2.325 ( 3.827 -1.028 2.111) 4.490 2.351 ( 2.523 0.534 -0.583) 2.644 2.398 ( 0.926 4.006 -1.340) 4.325 2.566 ( -1.377 0.530 4.432) 4.671 2.652 ( -0.425 -2.320 -1.844) 2.993 2.922 ( 2.466 -1.528 4.895) 5.690 3.008 ( -0.671 -0.547 -1.165) 1.451 3.069 ( -3.728 -2.696 -0.091) 4.601 3.173 ( -2.099 0.153 -7.531) 7.820 3.976 ( 5.144 1.489 6.199) 8.192 4.144 ( 4.279 -1.055 -10.586) 11.467 4.373 ( -0.952 1.509 -0.394) 1.827 4.380 ( -1.208 1.296 -0.956) 2.013 4.590 ( -2.549 0.426 2.245) 3.423 4.634 ( -2.145 0.782 -2.100) 3.102 4.763 ( 2.625 -0.011 2.897) 3.910 4.824 ( 3.350 -2.140 -2.836) 4.883 4.938 ( 1.763 -2.311 0.804) 3.015 4.944 ( 2.936 -2.177 0.107) 3.657 5.122 ( 0.379 0.887 1.497) 1.781 5.145 ( -0.264 0.962 -0.437) 1.089 5.259 ( -1.865 0.616 5.549) 5.887 5.417 ( -4.862 2.293 -9.108) 10.576 6.441 ( -1.252 0.508 3.086) 3.368 6.450 ( -0.843 0.332 2.419) 2.583 ======================= Grid point 369 (111/147) ======================= q-point: (-0.54 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -3.532 -1.226 -0.539) 3.778 1.863 ( -2.629 -1.163 -1.497) 3.241 2.111 ( -1.246 -0.724 5.120) 5.319 2.163 ( -0.824 -1.115 -1.167) 1.812 2.278 ( -1.952 -0.707 3.405) 3.988 2.330 ( -4.435 -0.628 -2.143) 4.966 2.361 ( 0.596 0.441 4.307) 4.370 2.386 ( 1.152 4.116 0.462) 4.300 2.564 ( 0.898 0.520 5.358) 5.458 2.692 ( 3.528 0.691 -3.232) 4.834 2.947 ( -1.127 0.386 2.612) 2.871 3.010 ( -0.083 -0.213 -3.224) 3.232 3.066 ( 3.642 -1.500 3.763) 5.447 3.194 ( 4.049 0.152 -6.777) 7.896 3.963 ( -5.615 0.729 6.335) 8.497 4.138 ( -6.025 -1.648 -11.149) 12.779 4.357 ( 0.412 0.357 -0.252) 0.601 4.364 ( 0.269 -0.048 -1.001) 1.037 4.574 ( 1.084 -0.842 2.388) 2.754 4.621 ( 1.189 -0.234 -2.201) 2.512 4.783 ( 0.260 1.925 3.869) 4.329 4.862 ( 0.316 1.267 -3.747) 3.968 4.962 ( -0.450 -0.723 1.604) 1.816 4.994 ( -1.247 0.216 -1.414) 1.898 5.114 ( -1.470 0.932 1.657) 2.404 5.126 ( -0.148 -0.042 1.195) 1.205 5.240 ( -0.215 -1.042 2.942) 3.129 5.354 ( -0.038 -2.439 -7.303) 7.699 6.429 ( -0.049 -0.479 3.184) 3.220 6.442 ( 0.038 -0.289 2.081) 2.102 ======================= Grid point 370 (112/147) ======================= q-point: (-0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -7.273 -2.621 0.278) 7.736 1.794 ( -6.159 -2.871 -2.751) 7.331 2.054 ( -6.105 -0.039 6.393) 8.840 2.127 ( -6.438 0.081 -2.064) 6.761 2.218 ( -5.652 -1.452 0.475) 5.855 2.218 ( -2.204 -3.720 0.351) 4.338 2.386 ( 0.866 0.680 1.331) 1.727 2.398 ( 1.385 1.883 -0.660) 2.429 2.610 ( 5.301 -0.074 7.943) 9.550 2.733 ( 1.764 3.342 -2.165) 4.355 2.954 ( 3.927 3.121 4.183) 6.531 3.035 ( 2.776 -0.448 -3.039) 4.141 3.153 ( 3.547 -1.226 3.295) 4.994 3.275 ( 3.338 1.312 -5.491) 6.559 3.778 ( -12.589 -0.148 5.610) 13.784 3.959 ( -12.270 -1.276 -12.459) 17.533 4.379 ( 1.398 -0.126 -0.313) 1.438 4.385 ( 1.231 -0.771 -0.908) 1.713 4.618 ( 1.571 -1.163 1.958) 2.767 4.655 ( 0.832 -0.291 -1.477) 1.720 4.771 ( 0.447 1.309 3.220) 3.504 4.844 ( -0.131 2.320 -3.577) 4.265 4.901 ( -5.083 2.927 1.802) 6.135 4.928 ( -2.445 1.277 -0.609) 2.825 5.091 ( -0.792 -0.754 1.758) 2.070 5.123 ( -0.275 -1.390 -0.891) 1.673 5.255 ( 0.303 -2.064 5.830) 6.191 5.419 ( 2.556 -5.316 -9.436) 11.128 6.445 ( 1.152 -1.557 3.149) 3.697 6.455 ( 0.905 -0.986 2.336) 2.693 ======================= Grid point 371 (113/147) ======================= q-point: (-0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -11.609 -2.033 1.351) 11.863 1.656 ( -9.590 -2.488 -4.639) 10.940 1.868 ( -11.566 2.561 5.831) 13.203 1.928 ( -11.632 2.490 -1.436) 11.982 2.155 ( -3.423 -3.196 3.489) 5.840 2.212 ( -2.594 -4.351 -2.077) 5.475 2.359 ( -3.216 -0.736 1.039) 3.459 2.396 ( -1.394 -0.104 -2.747) 3.083 2.758 ( 4.967 1.409 4.194) 6.651 2.779 ( 8.736 0.821 2.951) 9.257 3.024 ( 3.830 1.036 6.242) 7.396 3.127 ( 5.520 1.609 3.700) 6.837 3.209 ( 2.046 -2.850 -2.508) 4.312 3.251 ( -6.374 1.251 0.060) 6.496 3.510 ( -13.729 1.072 3.216) 14.142 3.733 ( -9.549 0.795 -17.889) 20.294 4.389 ( -1.162 0.023 -0.160) 1.173 4.401 ( -0.756 -0.527 -1.260) 1.561 4.610 ( -1.910 1.381 1.163) 2.628 4.625 ( -2.114 2.778 -0.007) 3.490 4.783 ( -2.709 -0.562 3.148) 4.191 4.821 ( 0.810 1.105 1.071) 1.739 4.864 ( -0.744 -0.863 -1.827) 2.154 4.881 ( 1.421 0.075 -1.443) 2.027 5.105 ( 1.723 -1.416 1.705) 2.807 5.143 ( 1.600 -1.867 -1.176) 2.726 5.263 ( -0.454 -1.297 7.964) 8.082 5.483 ( 0.699 -4.797 -12.633) 13.531 6.487 ( 1.740 -1.594 3.170) 3.952 6.491 ( 2.263 -2.539 2.816) 4.415 ======================= Grid point 372 (114/147) ======================= q-point: (-0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -14.023 -0.495 3.804) 14.538 1.458 ( -11.588 1.011 -5.677) 12.943 1.614 ( -12.316 1.860 4.193) 13.142 1.678 ( -12.066 3.547 -2.232) 12.772 2.095 ( -4.909 -2.813 4.086) 6.979 2.170 ( -3.712 -3.129 -3.050) 5.733 2.285 ( -4.821 -1.550 2.385) 5.598 2.348 ( -4.216 -1.568 -3.497) 5.697 2.773 ( -5.436 3.292 8.137) 10.324 2.883 ( -3.206 2.847 -1.427) 4.519 3.066 ( -1.363 -3.930 8.581) 9.536 3.096 ( -2.217 -1.796 8.109) 8.596 3.140 ( -1.819 -1.238 3.044) 3.755 3.277 ( -2.113 -2.143 -1.026) 3.180 3.371 ( 7.217 3.259 -1.679) 8.094 3.633 ( 0.460 2.308 -22.616) 22.738 4.316 ( -6.173 0.061 0.300) 6.180 4.337 ( -5.861 0.310 -1.829) 6.148 4.557 ( -3.471 0.028 1.604) 3.824 4.576 ( -2.020 1.774 -0.217) 2.697 4.719 ( -2.478 1.138 3.054) 4.094 4.767 ( -4.216 1.281 -1.430) 4.633 4.903 ( 2.857 -2.473 2.342) 4.446 4.949 ( 2.741 -2.447 -1.725) 4.059 5.143 ( -0.459 -2.441 4.372) 5.028 5.214 ( 4.482 -1.530 -2.170) 5.210 5.284 ( 3.873 1.471 5.292) 6.721 5.499 ( -1.124 -2.124 -14.429) 14.628 6.539 ( 2.541 -2.000 4.307) 5.386 6.564 ( 3.482 -3.320 2.129) 5.261 ======================= Grid point 373 (115/147) ======================= q-point: (-0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -12.875 2.102 7.487) 15.041 1.199 ( -11.950 7.303 -0.138) 14.005 1.401 ( -9.998 -2.147 -4.068) 11.005 1.437 ( -10.274 3.441 -4.323) 11.666 1.993 ( -6.899 0.798 6.305) 9.380 2.102 ( -4.487 -0.255 -4.605) 6.435 2.206 ( -6.212 -5.463 3.627) 9.033 2.226 ( -9.553 -0.592 1.810) 9.741 2.519 ( -10.348 5.124 8.225) 14.177 2.707 ( -11.930 -2.883 -5.212) 13.334 3.063 ( -0.570 -0.307 6.618) 6.650 3.116 ( 1.494 -0.223 6.699) 6.867 3.158 ( 2.490 -2.858 -0.819) 3.878 3.304 ( 2.163 -3.008 -0.730) 3.776 3.547 ( 10.426 0.862 0.196) 10.464 3.710 ( 7.095 0.130 -17.077) 18.493 4.175 ( -7.892 -0.247 0.399) 7.906 4.197 ( -7.761 0.444 -1.805) 7.981 4.433 ( -9.642 -1.065 3.562) 10.334 4.495 ( -6.350 -0.194 -2.478) 6.819 4.691 ( 0.078 1.500 0.919) 1.761 4.697 ( -1.846 1.678 0.360) 2.521 4.961 ( 0.088 -3.996 2.020) 4.479 4.991 ( -0.387 -3.470 -0.867) 3.598 5.129 ( -0.237 -0.034 6.881) 6.885 5.297 ( 2.249 -0.099 -7.034) 7.386 5.382 ( 6.162 2.031 1.195) 6.597 5.477 ( -0.109 2.674 -10.337) 10.678 6.607 ( 3.029 -2.135 5.725) 6.820 6.664 ( 4.554 -3.769 0.658) 5.947 ======================= Grid point 374 (116/147) ======================= q-point: (-0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -6.632 3.856 12.675) 14.816 0.960 ( -6.564 8.820 8.141) 13.681 1.236 ( -7.566 -0.126 -9.919) 12.476 1.258 ( -7.048 1.452 -10.931) 13.087 1.784 ( -10.548 8.596 19.888) 24.097 2.019 ( -4.673 -1.918 -1.400) 5.242 2.028 ( -5.322 1.480 -0.085) 5.525 2.124 ( -6.667 -2.391 -3.290) 7.810 2.401 ( -1.875 -0.107 4.775) 5.131 2.579 ( -4.314 -10.887 -8.442) 14.436 3.059 ( 0.741 1.479 8.292) 8.455 3.139 ( 1.571 2.984 4.392) 5.537 3.225 ( 2.425 -2.179 0.441) 3.290 3.386 ( 2.633 -8.810 -4.362) 10.177 3.729 ( 8.453 1.518 2.636) 8.984 3.853 ( 6.582 -0.220 -9.596) 11.639 4.035 ( -6.214 0.069 -0.871) 6.275 4.055 ( -6.032 0.492 -3.117) 6.808 4.237 ( -9.682 0.148 4.746) 10.784 4.342 ( -9.271 -0.322 -5.583) 10.828 4.654 ( -2.205 0.370 1.986) 2.991 4.689 ( -0.148 -0.039 -1.222) 1.231 4.926 ( -3.950 -2.901 4.213) 6.463 5.002 ( -1.278 -3.501 -2.662) 4.580 5.145 ( 1.384 0.755 3.914) 4.219 5.275 ( -1.679 5.170 -9.674) 11.097 5.466 ( 3.269 1.329 0.383) 3.549 5.493 ( 3.126 4.131 -2.408) 5.713 6.673 ( 2.298 -1.915 7.239) 7.833 6.775 ( 4.176 -3.980 -2.178) 6.167 ======================= Grid point 375 (117/147) ======================= q-point: (-0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 3.048 17.791) 18.050 0.860 ( 0.000 6.522 16.345) 17.598 1.155 ( 0.000 3.270 -12.296) 12.723 1.156 ( -0.000 -0.323 -17.268) 17.271 1.616 ( 0.000 7.505 26.199) 27.253 1.967 ( -0.000 -2.097 1.795) 2.760 2.011 ( 0.000 0.829 -2.444) 2.580 2.021 ( 0.000 1.938 -12.715) 12.862 2.408 ( -0.000 -3.558 8.033) 8.785 2.621 ( -0.000 -11.319 -10.262) 15.278 3.063 ( 0.000 1.124 6.337) 6.436 3.134 ( 0.000 4.867 3.563) 6.032 3.268 ( -0.000 -3.016 5.897) 6.624 3.481 ( -0.000 -10.316 -6.128) 11.999 3.816 ( 0.000 2.155 3.492) 4.104 3.923 ( -0.000 -1.031 2.100) 2.339 3.971 ( -0.000 -0.819 -2.472) 2.604 3.982 ( 0.000 4.442 -14.271) 14.946 4.123 ( 0.000 1.000 3.987) 4.111 4.208 ( 0.000 0.994 -4.249) 4.364 4.627 ( -0.000 -0.661 3.524) 3.586 4.689 ( -0.000 -0.779 -2.532) 2.649 4.897 ( -0.000 -2.513 4.676) 5.309 4.991 ( -0.000 -0.233 -4.356) 4.362 5.156 ( 0.000 0.457 2.663) 2.702 5.223 ( 0.000 5.401 -4.474) 7.013 5.489 ( 0.000 1.410 0.469) 1.486 5.508 ( 0.000 2.557 -1.207) 2.828 6.707 ( -0.000 -1.395 8.163) 8.281 6.845 ( -0.000 -3.413 -4.990) 6.046 ======================= Grid point 378 (118/147) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 12.730 0.000 0.243) 12.733 1.675 ( 12.319 0.000 -2.961) 12.670 1.853 ( 11.264 0.000 5.041) 12.341 1.897 ( 12.457 0.000 -0.389) 12.463 2.185 ( 2.538 0.000 4.298) 4.992 2.280 ( 5.395 0.000 -4.036) 6.737 2.366 ( 0.505 0.000 1.199) 1.301 2.399 ( -0.892 -0.000 -2.276) 2.445 2.786 ( -5.236 -0.000 2.565) 5.831 2.794 ( -5.378 -0.000 2.095) 5.772 3.045 ( -4.354 -0.000 10.258) 11.143 3.062 ( -3.541 -0.000 8.366) 9.084 3.159 ( -8.221 -0.000 -5.171) 9.712 3.307 ( -0.553 -0.000 -9.178) 9.194 3.443 ( 19.103 0.000 9.410) 21.295 3.732 ( 13.302 0.000 -18.393) 22.699 4.402 ( 2.857 0.000 0.913) 2.999 4.438 ( 2.431 0.000 -2.404) 3.419 4.521 ( 0.423 0.000 0.836) 0.937 4.529 ( 0.851 0.000 -0.454) 0.965 4.792 ( 0.298 0.000 1.197) 1.233 4.818 ( 2.828 0.000 -0.653) 2.902 4.890 ( -2.153 -0.000 2.589) 3.367 4.933 ( -3.641 -0.000 -1.500) 3.937 5.139 ( -1.949 -0.000 1.061) 2.219 5.168 ( -1.860 -0.000 -1.763) 2.563 5.287 ( 2.111 0.000 11.381) 11.575 5.572 ( 0.214 0.000 -15.757) 15.758 6.523 ( -2.364 -0.000 4.558) 5.134 6.551 ( -3.411 -0.000 1.983) 3.945 ======================= Grid point 379 (119/147) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 7.148 0.561 -0.812) 7.216 1.850 ( 5.893 0.053 -2.936) 6.584 2.060 ( 8.743 0.166 9.415) 12.850 2.116 ( 9.591 -0.156 0.028) 9.593 2.233 ( 2.855 -0.203 4.903) 5.678 2.343 ( -1.919 1.100 -0.373) 2.243 2.349 ( -3.832 0.042 -0.468) 3.860 2.388 ( 5.219 0.468 -6.127) 8.062 2.656 ( -6.704 0.449 1.215) 6.828 2.659 ( -5.516 -0.619 0.766) 5.603 2.953 ( -4.181 2.924 11.033) 12.156 3.019 ( -1.280 -0.171 1.924) 2.317 3.059 ( -4.176 -4.974 -0.752) 6.538 3.254 ( -3.852 0.700 -10.857) 11.541 3.796 ( 15.474 0.241 6.683) 16.857 3.986 ( 11.235 0.171 -12.179) 16.570 4.414 ( -0.639 0.823 0.588) 1.196 4.431 ( -1.248 1.002 -1.097) 1.940 4.579 ( 4.260 -1.471 1.128) 4.646 4.604 ( 5.050 -1.326 -1.659) 5.479 4.739 ( -3.790 -0.321 1.521) 4.096 4.790 ( -4.168 0.030 -3.073) 5.178 4.889 ( 0.902 0.410 2.329) 2.531 4.909 ( 0.875 -0.109 0.656) 1.099 5.129 ( 0.379 0.441 1.104) 1.248 5.153 ( -0.021 0.146 -1.343) 1.351 5.301 ( -0.572 0.342 9.339) 9.363 5.538 ( -3.398 0.891 -13.080) 13.543 6.482 ( -1.771 0.263 3.501) 3.932 6.491 ( -2.635 0.432 2.651) 3.762 ======================= Grid point 380 (120/147) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 0.111 0.732 -0.817) 1.103 1.905 ( -0.330 0.142 -2.233) 2.261 2.124 ( -0.752 0.234 7.921) 7.960 2.195 ( -2.141 0.685 -1.454) 2.677 2.282 ( 0.503 0.557 4.876) 4.934 2.310 ( 2.928 -1.409 3.273) 4.611 2.356 ( 2.176 0.304 -0.780) 2.331 2.455 ( 2.631 4.955 -4.642) 7.281 2.573 ( -1.252 0.713 2.408) 2.806 2.621 ( 0.346 -2.891 -1.942) 3.500 2.902 ( 0.064 -1.654 8.901) 9.054 3.001 ( -0.550 -0.468 -0.663) 0.980 3.033 ( -1.225 -2.699 1.564) 3.351 3.180 ( -2.491 0.686 -9.421) 9.769 3.994 ( 5.247 1.312 4.157) 6.822 4.129 ( 3.126 -1.135 -9.340) 9.915 4.388 ( -1.477 0.901 -0.067) 1.732 4.398 ( -1.366 1.445 -1.407) 2.435 4.594 ( -2.862 0.175 2.676) 3.922 4.643 ( -2.065 0.628 -2.195) 3.079 4.764 ( 5.411 0.199 1.315) 5.572 4.799 ( 5.322 -1.893 -1.795) 5.927 4.911 ( 1.386 -1.702 1.409) 2.608 4.925 ( 0.591 -1.058 0.027) 1.212 5.132 ( 0.130 0.589 1.340) 1.470 5.154 ( 0.074 0.514 -0.867) 1.011 5.265 ( -2.582 0.361 6.513) 7.015 5.439 ( -5.812 1.277 -9.793) 11.459 6.446 ( -1.712 0.304 3.054) 3.514 6.453 ( -1.116 0.204 2.538) 2.780 ======================= Grid point 381 (121/147) ======================= q-point: (-0.62 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -4.813 -0.717 -0.427) 4.885 1.852 ( -4.033 -0.600 -1.581) 4.373 2.102 ( -1.480 -0.780 4.892) 5.170 2.150 ( -1.842 -0.935 -1.041) 2.313 2.271 ( -3.121 -0.345 2.698) 4.140 2.322 ( -3.759 -0.686 -2.279) 4.449 2.364 ( 1.056 0.263 6.412) 6.504 2.446 ( 0.365 5.202 -1.533) 5.436 2.574 ( 1.081 1.181 4.283) 4.573 2.689 ( 4.608 -1.319 -4.472) 6.556 2.947 ( 2.503 -0.289 4.893) 5.503 3.012 ( 0.175 0.656 -1.589) 1.728 3.050 ( 3.562 -1.239 4.094) 5.566 3.185 ( 3.052 -1.389 -6.513) 7.326 3.978 ( -5.884 1.543 3.644) 7.091 4.114 ( -5.991 -2.126 -10.006) 11.855 4.360 ( -0.348 0.125 -0.261) 0.452 4.369 ( -0.319 0.731 -1.197) 1.439 4.564 ( 0.264 -0.706 2.951) 3.046 4.620 ( 0.491 0.039 -2.497) 2.545 4.813 ( 0.805 3.066 3.278) 4.560 4.880 ( 1.348 1.807 -3.146) 3.870 4.941 ( 0.762 -2.708 1.970) 3.434 4.980 ( 1.384 -2.383 -1.771) 3.276 5.130 ( 0.037 0.679 1.764) 1.891 5.135 ( -1.729 2.222 1.281) 3.093 5.225 ( -1.097 -1.546 2.436) 3.087 5.331 ( -3.743 -1.448 -6.913) 7.994 6.424 ( -0.587 -0.309 3.227) 3.294 6.439 ( -0.314 -0.181 1.946) 1.980 ======================= Grid point 382 (122/147) ======================= q-point: (-0.54 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -7.398 -2.356 0.206) 7.766 1.760 ( -6.738 -2.648 -2.380) 7.620 2.054 ( -4.468 0.146 5.638) 7.195 2.123 ( -3.364 -0.986 -2.038) 4.055 2.182 ( -4.825 -2.217 1.502) 5.519 2.205 ( -7.080 -0.626 -0.822) 7.155 2.383 ( -0.601 -0.720 2.369) 2.547 2.416 ( -1.476 0.625 -1.576) 2.248 2.627 ( 6.628 2.822 8.149) 10.877 2.774 ( 4.027 3.291 -3.720) 6.395 2.994 ( 4.430 3.091 2.629) 6.008 3.031 ( 2.159 0.326 -1.940) 2.920 3.140 ( 3.945 -0.900 5.907) 7.160 3.272 ( 3.081 -1.937 -4.208) 5.563 3.780 ( -12.987 0.352 3.865) 13.554 3.943 ( -11.513 -1.273 -12.426) 16.988 4.377 ( 1.378 -0.440 -0.400) 1.501 4.382 ( 1.475 0.282 -0.921) 1.761 4.598 ( 1.642 -1.863 2.586) 3.586 4.648 ( 1.394 -0.835 -2.172) 2.712 4.791 ( -0.811 2.188 3.650) 4.332 4.866 ( -0.918 1.290 -3.264) 3.628 4.936 ( -2.675 1.671 0.492) 3.192 4.946 ( -3.120 2.015 0.038) 3.714 5.090 ( -1.254 0.546 1.249) 1.852 5.112 ( -1.074 -0.011 -0.057) 1.075 5.228 ( 0.037 -2.446 3.913) 4.615 5.351 ( 1.826 -5.870 -7.400) 9.621 6.429 ( 0.619 -1.213 3.266) 3.539 6.444 ( 0.550 -0.784 1.917) 2.143 ======================= Grid point 383 (123/147) ======================= q-point: (-0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -10.744 -1.766 0.957) 10.930 1.621 ( -9.343 -3.123 -3.817) 10.565 1.908 ( -9.233 3.973 5.300) 11.363 1.962 ( -10.323 3.002 -1.246) 10.823 2.110 ( -4.542 -3.953 2.756) 6.622 2.156 ( -2.590 -4.794 -1.744) 5.721 2.341 ( -3.754 -2.263 2.003) 4.819 2.387 ( -2.511 -1.482 -2.909) 4.118 2.782 ( 9.579 2.841 5.805) 11.555 2.815 ( 4.226 4.956 2.666) 7.038 3.044 ( 1.481 2.263 2.468) 3.662 3.125 ( 6.064 -2.121 -1.511) 6.599 3.183 ( -0.265 -1.208 4.534) 4.700 3.259 ( -6.320 -0.221 -0.626) 6.355 3.516 ( -12.820 -0.070 3.998) 13.429 3.745 ( -7.465 1.133 -17.840) 19.372 4.390 ( -1.001 0.124 -0.203) 1.029 4.399 ( -0.097 0.391 -1.060) 1.134 4.609 ( -2.167 -1.396 2.293) 3.450 4.648 ( -1.669 0.909 -1.237) 2.268 4.772 ( -1.303 -0.745 3.373) 3.692 4.843 ( -2.078 0.770 -2.202) 3.124 4.864 ( 0.566 2.544 1.046) 2.808 4.897 ( -0.602 2.244 -0.860) 2.477 5.089 ( 0.807 -1.321 1.135) 1.919 5.118 ( 1.312 -2.090 -0.788) 2.591 5.245 ( 0.676 -1.555 5.841) 6.082 5.419 ( 1.254 -5.836 -10.306) 11.910 6.462 ( 1.792 -2.210 3.141) 4.238 6.469 ( 1.395 -1.428 2.468) 3.175 ======================= Grid point 384 (124/147) ======================= q-point: (-0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -12.188 0.479 3.201) 12.610 1.448 ( -9.930 -2.056 -6.172) 11.871 1.670 ( -11.556 6.806 5.458) 14.480 1.731 ( -10.848 5.030 -1.511) 12.052 2.047 ( -5.107 -4.897 3.983) 8.119 2.118 ( -3.836 -5.084 -2.682) 6.911 2.269 ( -5.268 -1.491 1.988) 5.824 2.328 ( -4.762 -1.960 -3.599) 6.283 2.811 ( -3.460 3.046 6.605) 8.055 2.911 ( -5.718 1.753 -2.125) 6.347 3.022 ( 0.788 -3.119 8.678) 9.255 3.081 ( -5.902 -0.670 4.557) 7.486 3.130 ( -2.217 -0.599 5.513) 5.972 3.243 ( 0.909 -3.144 -1.393) 3.557 3.409 ( 5.083 3.110 0.222) 5.964 3.662 ( -0.365 2.415 -21.692) 21.829 4.316 ( -6.417 0.060 0.747) 6.460 4.343 ( -5.596 0.706 -1.919) 5.958 4.549 ( -4.738 -1.304 2.775) 5.643 4.594 ( -3.260 1.042 -1.454) 3.718 4.734 ( -1.641 1.135 2.769) 3.413 4.781 ( -3.586 0.910 -1.474) 3.982 4.885 ( 1.659 -0.224 2.416) 2.939 4.925 ( 2.083 -1.282 -1.208) 2.728 5.111 ( -0.360 -2.962 4.195) 5.148 5.191 ( 4.514 -2.374 -2.677) 5.760 5.300 ( 5.359 1.299 3.734) 6.660 5.469 ( 1.313 -2.912 -12.029) 12.446 6.515 ( 2.262 -2.034 3.488) 4.628 6.525 ( 3.034 -3.173 2.701) 5.155 ======================= Grid point 385 (125/147) ======================= q-point: (-0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -10.275 3.872 6.572) 12.797 1.268 ( -8.709 2.830 -6.847) 11.434 1.410 ( -10.827 5.020 3.786) 12.521 1.496 ( -9.664 6.120 -3.791) 12.050 1.976 ( -4.757 -3.793 5.169) 7.983 2.077 ( -3.691 -3.969 -4.246) 6.885 2.152 ( -8.025 -3.093 4.410) 9.665 2.219 ( -7.541 -1.234 -1.823) 7.856 2.578 ( -13.030 4.673 6.742) 15.397 2.671 ( -14.571 -2.953 0.356) 14.871 3.050 ( 2.203 -2.572 3.630) 4.964 3.096 ( -2.185 -1.679 11.506) 11.831 3.140 ( 4.582 -0.418 -2.785) 5.378 3.295 ( 3.119 0.963 -1.548) 3.612 3.545 ( 8.049 -0.847 -0.867) 8.140 3.712 ( 6.192 0.129 -17.327) 18.401 4.169 ( -8.230 -0.664 1.096) 8.329 4.200 ( -8.136 0.161 -1.931) 8.363 4.422 ( -9.019 -0.734 3.742) 9.792 4.493 ( -7.094 -0.240 -3.044) 7.723 4.708 ( -0.736 1.284 1.126) 1.860 4.717 ( -2.243 1.478 0.289) 2.702 4.913 ( -0.454 -3.768 1.968) 4.275 4.946 ( -1.519 -3.873 -1.159) 4.318 5.126 ( 1.292 -0.575 7.264) 7.401 5.293 ( 4.291 -0.511 -6.898) 8.140 5.410 ( 6.203 2.594 0.972) 6.793 5.509 ( 2.977 2.579 -9.478) 10.264 6.579 ( 2.832 -2.476 4.869) 6.153 6.616 ( 4.088 -4.066 1.623) 5.990 ======================= Grid point 386 (126/147) ======================= q-point: (-0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -5.044 6.841 10.072) 13.179 1.080 ( -5.616 10.622 3.709) 12.574 1.222 ( -7.143 -0.628 -7.675) 10.503 1.306 ( -6.060 5.556 -7.766) 11.310 1.885 ( -5.935 6.825 12.257) 15.233 1.977 ( -6.394 -4.219 5.147) 9.229 2.054 ( -3.737 -0.139 -2.655) 4.586 2.081 ( -5.953 -2.834 0.569) 6.618 2.403 ( -3.875 -1.694 -0.217) 4.235 2.453 ( -9.345 -6.828 -1.359) 11.654 3.076 ( 0.078 0.345 12.530) 12.535 3.119 ( 1.808 -4.573 4.354) 6.568 3.222 ( 3.482 -0.924 -5.252) 6.369 3.327 ( 1.384 1.018 -7.778) 7.966 3.720 ( 8.083 -2.867 2.436) 8.916 3.848 ( 6.107 -0.741 -8.677) 10.636 4.033 ( -5.770 -0.567 -0.674) 5.837 4.053 ( -6.585 -0.896 -2.756) 7.194 4.241 ( -8.548 0.666 4.429) 9.651 4.339 ( -8.404 -0.144 -5.095) 9.829 4.654 ( -3.495 -0.388 1.924) 4.008 4.687 ( -1.414 -0.239 -1.187) 1.861 4.892 ( -2.717 -2.739 3.887) 5.476 4.953 ( -0.606 -4.547 -1.972) 4.993 5.157 ( 1.618 1.114 6.116) 6.423 5.334 ( 1.143 4.417 -11.139) 12.037 5.487 ( 3.324 2.330 1.621) 4.371 5.553 ( 3.559 5.630 -4.973) 8.312 6.645 ( 2.199 -2.642 6.383) 7.250 6.721 ( 3.633 -4.881 -0.453) 6.102 ======================= Grid point 387 (127/147) ======================= q-point: (-0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 6.654 13.302) 14.874 0.964 ( 0.000 10.385 13.030) 16.662 1.151 ( -0.000 -0.490 -16.085) 16.092 1.208 ( 0.000 5.438 -10.538) 11.858 1.737 ( 0.000 11.986 22.916) 25.861 1.940 ( -0.000 -2.419 3.516) 4.268 2.018 ( 0.000 0.339 -4.042) 4.057 2.031 ( -0.000 -1.474 -4.983) 5.196 2.369 ( -0.000 -1.887 1.126) 2.197 2.455 ( -0.000 -15.348 -3.355) 15.710 3.078 ( 0.000 0.906 10.894) 10.931 3.161 ( -0.000 -2.428 5.496) 6.008 3.257 ( 0.000 2.345 -5.697) 6.161 3.360 ( -0.000 -7.536 -7.892) 10.912 3.833 ( -0.000 -0.055 4.962) 4.963 3.906 ( -0.000 -1.689 2.321) 2.871 3.958 ( -0.000 -1.274 -2.628) 2.921 4.015 ( 0.000 0.482 -13.032) 13.041 4.139 ( 0.000 1.612 3.963) 4.278 4.224 ( 0.000 1.571 -4.271) 4.550 4.616 ( -0.000 -1.175 3.472) 3.665 4.676 ( -0.000 -1.421 -2.394) 2.784 4.874 ( -0.000 -1.403 5.589) 5.763 4.968 ( -0.000 -3.232 -3.446) 4.725 5.166 ( 0.000 1.151 4.657) 4.797 5.304 ( 0.000 7.287 -9.642) 12.086 5.508 ( 0.000 1.858 1.527) 2.405 5.557 ( 0.000 5.378 -3.163) 6.239 6.683 ( -0.000 -2.438 7.387) 7.779 6.792 ( -0.000 -5.172 -2.636) 5.805 ======================= Grid point 392 (128/147) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -0.594 -0.000 -1.240) 1.375 1.903 ( 0.191 0.000 -1.861) 1.871 2.125 ( -1.195 -0.000 8.219) 8.305 2.199 ( -2.623 -0.000 -1.655) 3.101 2.289 ( 2.868 0.000 6.868) 7.443 2.297 ( 0.794 0.000 2.108) 2.253 2.358 ( 2.089 0.000 -0.782) 2.231 2.493 ( 3.880 0.000 -7.237) 8.211 2.585 ( -0.236 -0.000 0.003) 0.236 2.591 ( -0.950 -0.000 -0.090) 0.955 2.891 ( -1.602 -0.000 11.719) 11.828 2.998 ( -0.443 -0.000 -0.760) 0.879 3.016 ( 0.475 0.000 2.157) 2.209 3.184 ( -2.830 -0.000 -10.128) 10.515 4.002 ( 5.395 0.000 3.143) 6.244 4.122 ( 2.613 0.000 -8.750) 9.132 4.393 ( -1.705 -0.000 0.193) 1.716 4.408 ( -1.587 -0.000 -1.674) 2.307 4.595 ( -2.932 -0.000 2.904) 4.127 4.647 ( -1.919 -0.000 -2.256) 2.962 4.766 ( 7.222 0.000 0.416) 7.234 4.786 ( 5.834 0.000 -1.247) 5.966 4.901 ( 0.330 0.000 1.742) 1.773 4.919 ( 0.019 0.000 0.020) 0.028 5.135 ( 0.028 0.000 1.276) 1.277 5.157 ( 0.235 0.000 -1.003) 1.030 5.268 ( -2.824 -0.000 6.850) 7.410 5.446 ( -6.099 -0.000 -10.038) 11.745 6.448 ( -1.880 -0.000 3.042) 3.576 6.454 ( -1.215 -0.000 2.581) 2.852 ======================= Grid point 393 (129/147) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -5.331 -0.245 -0.273) 5.344 1.848 ( -5.063 -0.127 -1.800) 5.375 2.094 ( -1.596 -0.342 4.875) 5.140 2.142 ( -2.426 -0.365 -0.998) 2.649 2.269 ( -3.933 -0.065 2.098) 4.458 2.315 ( -2.916 -0.313 -1.796) 3.439 2.366 ( 0.881 0.118 7.500) 7.553 2.495 ( -2.213 2.459 -3.791) 5.032 2.592 ( 1.890 1.695 2.709) 3.713 2.664 ( 6.004 -2.239 -3.812) 7.456 2.944 ( 5.940 -0.067 8.183) 10.112 3.023 ( 1.909 0.863 -0.507) 2.155 3.037 ( 2.398 -0.837 2.808) 3.786 3.169 ( 1.384 -0.950 -6.297) 6.517 3.995 ( -6.037 0.958 1.282) 6.246 4.093 ( -5.850 -1.140 -8.946) 10.749 4.361 ( -0.810 0.039 0.052) 0.813 4.377 ( -0.792 0.360 -1.599) 1.820 4.558 ( -0.245 -0.278 3.374) 3.394 4.621 ( -0.002 0.058 -2.767) 2.767 4.853 ( 1.014 3.549 2.626) 4.530 4.901 ( -0.387 -2.916 1.979) 3.545 4.908 ( 3.796 2.171 -2.146) 4.871 4.944 ( 2.543 -3.217 -1.896) 4.518 5.136 ( 0.498 0.323 2.272) 2.348 5.162 ( 0.131 1.873 -0.186) 1.887 5.205 ( -2.935 -1.532 3.327) 4.694 5.320 ( -6.287 -0.423 -6.934) 9.369 6.421 ( -0.886 -0.105 3.250) 3.370 6.437 ( -0.515 -0.061 1.873) 1.944 ======================= Grid point 394 (130/147) ======================= q-point: (-0.62 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -7.647 -1.294 0.042) 7.756 1.734 ( -7.312 -1.659 -2.068) 7.778 2.058 ( -2.829 0.364 5.035) 5.787 2.106 ( -2.046 -1.497 -0.637) 2.614 2.165 ( -6.469 -0.730 1.586) 6.700 2.203 ( -7.628 0.138 -1.816) 7.842 2.374 ( -1.154 -0.685 2.464) 2.806 2.415 ( -4.666 -0.569 -1.797) 5.032 2.667 ( 7.530 3.257 6.809) 10.661 2.803 ( 7.273 1.321 -4.296) 8.550 3.017 ( 2.001 1.234 2.769) 3.632 3.056 ( 3.088 3.163 -0.774) 4.488 3.131 ( 5.287 -0.557 5.877) 7.925 3.234 ( 2.526 -3.827 -1.860) 4.948 3.785 ( -14.046 0.406 2.211) 14.224 3.930 ( -10.445 -0.838 -12.455) 16.276 4.372 ( 1.435 -0.246 -0.001) 1.456 4.386 ( 1.655 0.354 -1.392) 2.192 4.578 ( 1.128 -1.356 3.155) 3.614 4.638 ( 1.162 -0.613 -2.701) 3.004 4.822 ( -1.547 2.860 3.103) 4.495 4.873 ( -1.946 -0.319 -1.069) 2.243 4.943 ( -0.280 0.397 -0.155) 0.510 4.963 ( -1.701 0.188 -1.382) 2.200 5.104 ( -2.688 1.850 1.779) 3.717 5.130 ( -1.360 2.809 0.140) 3.124 5.197 ( -0.236 -2.670 2.043) 3.370 5.283 ( 0.948 -5.250 -5.547) 7.696 6.417 ( 0.265 -0.654 3.328) 3.402 6.436 ( 0.302 -0.431 1.636) 1.718 ======================= Grid point 395 (131/147) ======================= q-point: (-0.54 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -9.306 -0.902 0.177) 9.351 1.587 ( -9.013 -2.397 -2.783) 9.732 1.957 ( -6.612 3.981 4.279) 8.825 1.992 ( -9.596 1.788 -0.478) 9.773 2.067 ( -5.962 -3.001 2.318) 7.066 2.105 ( -2.231 -3.338 -0.722) 4.079 2.310 ( -4.922 -2.555 2.344) 6.021 2.362 ( -2.889 -2.403 -3.195) 4.932 2.823 ( 10.016 3.540 6.681) 12.550 2.887 ( 3.414 6.567 1.955) 7.655 3.074 ( 0.590 2.183 -1.057) 2.496 3.088 ( 4.205 -2.959 -0.790) 5.201 3.170 ( -2.745 -1.342 5.511) 6.301 3.246 ( -5.006 -1.791 -1.251) 5.462 3.512 ( -11.438 -0.460 5.627) 12.755 3.758 ( -6.145 0.869 -17.707) 18.763 4.392 ( -0.435 0.199 0.209) 0.522 4.408 ( 0.213 0.988 -1.298) 1.645 4.584 ( -2.353 -2.490 3.361) 4.799 4.647 ( -1.273 -0.753 -2.728) 3.103 4.775 ( -1.756 1.285 3.407) 4.043 4.839 ( -2.303 -0.874 -2.332) 3.392 4.908 ( -0.500 3.142 1.460) 3.500 4.931 ( 0.202 3.525 -0.348) 3.548 5.070 ( -0.976 -1.850 1.125) 2.375 5.102 ( 0.152 -0.429 -1.608) 1.671 5.228 ( 2.256 -1.130 3.636) 4.426 5.347 ( 1.856 -5.971 -7.526) 9.785 6.440 ( 1.432 -1.456 3.301) 3.882 6.455 ( 1.156 -0.975 1.963) 2.478 ======================= Grid point 396 (132/147) ======================= q-point: (-0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -9.578 2.239 1.382) 9.933 1.424 ( -8.935 -1.712 -3.983) 9.931 1.757 ( -10.367 6.847 3.820) 12.998 1.787 ( -9.417 4.010 -0.013) 10.235 1.989 ( -5.145 -4.432 4.343) 8.061 2.063 ( -4.111 -3.497 -2.507) 5.951 2.240 ( -4.940 -3.700 2.558) 6.681 2.300 ( -5.422 -2.583 -3.961) 7.194 2.847 ( -5.899 2.949 4.992) 8.272 2.922 ( -12.094 0.133 -1.109) 12.145 2.997 ( 3.234 -0.957 6.394) 7.229 3.076 ( -4.544 -0.346 3.797) 5.931 3.122 ( -1.743 -0.833 4.269) 4.685 3.208 ( 3.946 -2.619 -0.124) 4.738 3.443 ( 3.538 2.512 1.753) 4.680 3.688 ( -0.778 1.900 -20.564) 20.666 4.318 ( -6.880 0.248 1.361) 7.017 4.353 ( -5.714 0.966 -2.097) 6.163 4.529 ( -4.541 -1.943 3.608) 6.117 4.599 ( -3.944 -0.163 -3.047) 4.987 4.743 ( -1.013 0.424 2.586) 2.809 4.785 ( -3.018 -0.252 -1.281) 3.288 4.901 ( -0.991 2.612 2.023) 3.449 4.923 ( 0.970 0.987 0.258) 1.408 5.073 ( -0.313 -3.376 3.738) 5.047 5.160 ( 4.834 -2.775 -3.420) 6.539 5.315 ( 6.719 1.256 1.839) 7.078 5.431 ( 4.065 -3.318 -9.156) 10.553 6.490 ( 2.492 -2.277 3.105) 4.586 6.494 ( 2.201 -1.705 2.776) 3.931 ======================= Grid point 397 (133/147) ======================= q-point: (-0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -7.311 6.041 3.619) 10.151 1.276 ( -6.778 -0.194 -6.073) 9.102 1.505 ( -10.463 9.121 5.077) 14.780 1.574 ( -9.123 6.647 -2.202) 11.501 1.916 ( -5.052 -5.430 5.324) 9.130 2.014 ( -3.580 -5.934 -2.963) 7.537 2.129 ( -8.734 -1.420 1.770) 9.024 2.186 ( -7.726 -4.387 -2.572) 9.249 2.625 ( -14.171 2.729 3.901) 14.949 2.640 ( -12.923 -1.985 2.644) 13.339 3.012 ( -0.068 -2.783 4.059) 4.922 3.085 ( -0.429 -0.698 4.551) 4.624 3.144 ( 3.581 1.245 5.936) 7.044 3.310 ( 6.315 1.138 0.588) 6.443 3.534 ( 5.116 -0.683 -2.570) 5.766 3.714 ( 4.678 0.199 -18.898) 19.470 4.159 ( -8.969 -1.046 1.870) 9.222 4.201 ( -8.890 -0.055 -2.210) 9.160 4.415 ( -8.032 -0.493 3.649) 8.835 4.490 ( -7.375 -0.257 -3.449) 8.146 4.720 ( -2.228 0.652 1.260) 2.641 4.732 ( -2.018 1.111 0.040) 2.304 4.873 ( -1.483 -2.878 1.612) 3.617 4.902 ( -3.026 -3.310 -1.164) 4.633 5.117 ( 3.006 -0.900 7.791) 8.399 5.285 ( 6.109 -0.750 -6.353) 8.846 5.441 ( 6.622 2.509 0.254) 7.086 5.537 ( 6.069 1.963 -8.392) 10.541 6.550 ( 2.619 -2.237 4.085) 5.344 6.570 ( 3.658 -3.430 2.346) 5.536 ======================= Grid point 398 (134/147) ======================= q-point: (-0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -3.300 8.888 5.788) 11.108 1.171 ( -3.249 2.795 -7.289) 8.455 1.261 ( -8.545 8.550 4.748) 12.987 1.379 ( -6.294 6.399 -5.767) 10.669 1.882 ( -2.099 -7.433 5.970) 9.762 1.956 ( -7.595 0.443 6.503) 10.009 1.993 ( -2.818 -6.515 -1.300) 7.216 2.078 ( -5.471 -2.039 -3.707) 6.916 2.356 ( -10.703 -0.072 7.989) 13.356 2.458 ( -6.053 2.917 -2.216) 7.075 3.025 ( -1.026 -6.038 7.626) 9.781 3.108 ( 2.153 0.285 8.283) 8.563 3.197 ( 2.029 -1.393 -3.416) 4.210 3.386 ( 3.453 6.626 -8.427) 11.262 3.668 ( 7.047 -5.336 2.578) 9.208 3.834 ( 5.488 -1.554 -10.507) 11.955 4.016 ( -5.854 -2.286 -0.863) 6.343 4.038 ( -7.987 -1.400 -2.032) 8.360 4.252 ( -7.535 1.103 3.941) 8.574 4.339 ( -7.517 0.210 -4.498) 8.763 4.646 ( -4.461 -0.890 2.107) 5.013 4.682 ( -3.004 -0.638 -1.433) 3.388 4.861 ( -1.192 -2.409 2.354) 3.573 4.897 ( -0.340 -4.598 -1.278) 4.785 5.170 ( 2.198 1.090 8.189) 8.549 5.375 ( 3.236 2.325 -10.331) 11.072 5.522 ( 3.583 3.465 1.847) 5.316 5.621 ( 4.465 5.524 -6.919) 9.916 6.612 ( 2.059 -2.731 5.489) 6.468 6.664 ( 3.161 -4.561 0.925) 5.626 ======================= Grid point 399 (135/147) ======================= q-point: (-0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 9.423 7.727) 12.186 1.095 ( 0.000 11.096 9.345) 14.507 1.148 ( 0.000 0.104 -12.316) 12.316 1.278 ( 0.000 5.975 -8.275) 10.207 1.860 ( 0.000 4.624 14.610) 15.324 1.912 ( -0.000 -2.113 5.052) 5.476 1.981 ( -0.000 -4.806 1.826) 5.142 2.020 ( -0.000 -0.011 -5.328) 5.328 2.285 ( -0.000 -10.888 4.695) 11.857 2.380 ( 0.000 3.153 -4.828) 5.766 3.052 ( -0.000 -5.873 9.963) 11.565 3.133 ( -0.000 -0.185 7.689) 7.691 3.237 ( -0.000 -4.142 -6.385) 7.611 3.375 ( 0.000 7.375 -11.012) 13.254 3.804 ( -0.000 -4.914 5.474) 7.356 3.885 ( -0.000 -1.873 2.609) 3.212 3.942 ( -0.000 -1.400 -2.876) 3.199 3.997 ( -0.000 -3.070 -12.651) 13.019 4.160 ( 0.000 1.852 3.902) 4.319 4.243 ( 0.000 1.617 -4.211) 4.511 4.600 ( -0.000 -1.405 3.345) 3.629 4.656 ( -0.000 -1.806 -2.171) 2.824 4.860 ( -0.000 -1.095 3.791) 3.946 4.922 ( -0.000 -4.335 -2.193) 4.858 5.183 ( 0.000 1.611 7.279) 7.455 5.381 ( 0.000 5.127 -11.889) 12.947 5.537 ( 0.000 3.181 2.955) 4.341 5.629 ( 0.000 6.445 -5.781) 8.658 6.651 ( -0.000 -2.894 6.438) 7.059 6.728 ( -0.000 -5.299 -0.531) 5.325 ======================= Grid point 406 (136/147) ======================= q-point: (-0.69 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( -7.803 -0.000 -0.062) 7.803 1.723 ( -7.520 -0.000 -1.921) 7.762 2.061 ( -1.907 -0.000 4.756) 5.124 2.095 ( -2.409 -0.000 0.082) 2.411 2.161 ( -6.733 -0.000 1.552) 6.910 2.205 ( -7.554 -0.000 -2.129) 7.848 2.369 ( -1.102 -0.000 2.241) 2.497 2.410 ( -6.055 -0.000 -1.743) 6.301 2.689 ( 7.581 0.000 5.887) 9.599 2.809 ( 8.798 0.000 -3.849) 9.603 3.027 ( 1.040 0.000 3.648) 3.793 3.080 ( 2.282 0.000 -1.739) 2.869 3.130 ( 7.931 0.000 5.467) 9.633 3.203 ( 1.306 0.000 -0.205) 1.322 3.788 ( -14.648 -0.000 1.571) 14.732 3.925 ( -9.895 -0.000 -12.488) 15.933 4.371 ( 1.479 0.000 0.176) 1.490 4.389 ( 1.745 0.000 -1.616) 2.378 4.570 ( 0.834 0.000 3.395) 3.496 4.635 ( 0.993 0.000 -2.918) 3.082 4.852 ( -1.874 -0.000 1.767) 2.576 4.858 ( -2.284 -0.000 1.789) 2.901 4.953 ( -0.287 -0.000 -1.672) 1.697 4.955 ( -0.072 -0.000 -1.508) 1.509 5.121 ( -3.830 -0.000 2.525) 4.587 5.166 ( 2.138 0.000 2.682) 3.430 5.166 ( -3.277 -0.000 -1.698) 3.691 5.244 ( 0.507 0.000 -4.855) 4.881 6.413 ( 0.141 0.000 3.346) 3.349 6.434 ( 0.213 0.000 1.538) 1.552 ======================= Grid point 408 (137/147) ======================= q-point: (-0.62 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -8.029 -0.203 -0.490) 8.046 1.567 ( -8.701 -0.884 -2.075) 8.989 1.989 ( -6.939 1.016 1.831) 7.248 2.005 ( -8.488 0.329 -0.369) 8.502 2.050 ( -4.909 0.800 3.398) 6.024 2.075 ( -2.650 -2.163 1.985) 3.955 2.289 ( -6.366 -0.839 1.483) 6.590 2.337 ( -2.780 -1.462 -3.499) 4.702 2.857 ( 9.552 1.679 6.992) 11.956 2.960 ( 5.634 5.007 -0.280) 7.542 3.042 ( 1.724 -3.343 2.829) 4.707 3.106 ( 0.530 1.466 -2.620) 3.049 3.155 ( -6.208 -0.711 4.219) 7.540 3.222 ( -3.644 -1.630 -1.735) 4.352 3.507 ( -10.235 -0.223 6.922) 12.358 3.765 ( -5.568 0.311 -17.570) 18.434 4.394 ( 0.008 0.121 0.623) 0.635 4.419 ( 0.584 0.628 -1.791) 1.986 4.559 ( -2.669 -1.294 4.167) 5.115 4.638 ( -1.315 -0.530 -3.426) 3.708 4.797 ( -2.389 2.050 2.165) 3.821 4.823 ( -2.435 -1.622 -0.007) 2.926 4.932 ( -0.253 1.029 1.393) 1.750 4.969 ( 2.464 1.899 -1.736) 3.563 5.053 ( -3.306 -0.716 2.182) 4.025 5.101 ( -2.492 0.073 -2.466) 3.507 5.224 ( 4.302 0.569 1.045) 4.463 5.285 ( 2.226 -3.795 -4.647) 6.399 6.428 ( 1.253 -0.503 3.362) 3.623 6.447 ( 1.028 -0.345 1.696) 2.013 ======================= Grid point 409 (138/147) ======================= q-point: (-0.54 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -7.290 1.943 -0.721) 7.579 1.411 ( -7.540 -0.002 -1.821) 7.757 1.798 ( -10.856 0.464 1.829) 11.018 1.830 ( -8.703 1.771 -1.064) 8.945 1.966 ( -3.654 1.939 6.595) 7.785 2.041 ( -3.260 -0.621 -0.696) 3.391 2.184 ( -6.038 -4.977 3.888) 8.737 2.270 ( -5.823 -2.219 -5.446) 8.275 2.879 ( -10.922 2.276 3.175) 11.599 2.917 ( -16.698 -0.855 0.687) 16.734 2.997 ( 2.526 0.566 3.844) 4.635 3.073 ( 0.524 -0.036 6.206) 6.228 3.109 ( -0.578 -1.232 0.050) 1.362 3.183 ( 6.113 -1.453 1.311) 6.419 3.468 ( 2.570 1.490 2.860) 4.124 3.706 ( -0.811 1.000 -19.554) 19.596 4.321 ( -7.474 0.296 1.923) 7.723 4.365 ( -6.094 0.889 -2.349) 6.591 4.506 ( -3.664 -1.602 4.092) 5.721 4.593 ( -3.783 -0.685 -4.075) 5.602 4.749 ( -1.246 0.788 1.878) 2.388 4.777 ( -2.692 -0.986 -0.682) 2.947 4.934 ( -4.364 2.469 2.155) 5.457 4.948 ( 0.315 3.014 1.680) 3.465 5.031 ( -0.387 -3.600 2.990) 4.696 5.128 ( 5.891 -2.257 -4.433) 7.710 5.331 ( 7.317 1.543 -0.413) 7.489 5.393 ( 6.769 -3.027 -6.061) 9.577 6.468 ( 2.395 -1.247 3.280) 4.249 6.478 ( 1.907 -0.870 2.346) 3.146 ======================= Grid point 410 (139/147) ======================= q-point: (-0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -5.198 5.861 0.325) 7.841 1.280 ( -5.443 1.474 -2.139) 6.032 1.589 ( -9.471 3.802 3.768) 10.878 1.647 ( -8.566 4.774 -1.896) 9.988 1.871 ( -6.098 -0.795 5.842) 8.482 1.955 ( -5.627 -3.179 -1.291) 6.590 2.106 ( -5.856 -3.510 -0.153) 6.828 2.119 ( -11.101 -5.576 -2.171) 12.611 2.613 ( -12.806 -1.731 3.755) 13.457 2.652 ( -10.718 1.108 -0.041) 10.775 2.990 ( -1.256 -0.973 4.459) 4.734 3.077 ( -0.782 -0.574 -0.601) 1.141 3.166 ( 3.957 2.092 13.561) 14.280 3.316 ( 7.631 -0.119 3.534) 8.410 3.530 ( 3.595 -0.117 -4.084) 5.442 3.718 ( 3.032 0.474 -20.847) 21.072 4.146 ( -9.914 -0.998 2.598) 10.298 4.200 ( -9.737 -0.055 -2.666) 10.095 4.410 ( -7.002 -0.378 3.488) 7.831 4.487 ( -7.254 -0.205 -3.748) 8.168 4.724 ( -2.898 0.150 1.381) 3.214 4.742 ( -1.584 0.494 -0.356) 1.697 4.846 ( -3.182 -1.743 1.162) 3.810 4.870 ( -4.956 -1.978 -1.063) 5.441 5.106 ( 4.624 -0.836 8.343) 9.575 5.277 ( 7.409 -0.649 -5.808) 9.437 5.468 ( 7.161 1.823 -0.582) 7.412 5.555 ( 8.610 1.149 -7.258) 11.319 6.527 ( 2.488 -1.515 3.516) 4.566 6.536 ( 3.257 -2.249 2.768) 4.830 ======================= Grid point 411 (140/147) ======================= q-point: (-0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -2.202 8.720 1.832) 9.178 1.190 ( -2.732 1.831 -3.797) 5.023 1.375 ( -8.680 8.825 4.033) 13.019 1.452 ( -7.289 5.490 -3.714) 9.852 1.775 ( -5.428 -9.159 6.172) 12.306 1.898 ( -3.952 -9.629 -3.930) 11.125 1.943 ( -6.793 -2.170 4.392) 8.375 2.044 ( -3.186 -2.224 -3.688) 5.357 2.403 ( -8.479 5.552 8.482) 13.216 2.494 ( -4.538 3.022 -1.417) 5.633 2.970 ( -1.461 -2.754 7.070) 7.727 3.094 ( 1.190 -2.386 0.369) 2.692 3.206 ( 1.972 2.415 8.627) 9.173 3.456 ( 6.172 4.011 -2.799) 7.875 3.605 ( 4.215 -4.246 -1.522) 6.173 3.813 ( 5.020 -1.857 -14.777) 15.717 3.983 ( -7.274 -2.923 0.167) 7.841 4.022 ( -8.479 -1.242 -2.440) 8.910 4.266 ( -6.739 1.072 3.439) 7.641 4.343 ( -6.823 0.310 -3.953) 7.891 4.635 ( -5.113 -0.791 2.192) 5.618 4.673 ( -4.410 -0.791 -1.503) 4.726 4.834 ( -0.142 -2.175 0.615) 2.265 4.846 ( -0.255 -3.752 -0.727) 3.830 5.181 ( 2.860 0.776 9.559) 10.007 5.393 ( 4.307 0.919 -8.381) 9.467 5.565 ( 4.180 3.362 1.096) 5.475 5.680 ( 5.472 4.229 -7.772) 10.403 6.582 ( 1.910 -2.173 4.720) 5.536 6.615 ( 2.777 -3.502 1.840) 4.833 ======================= Grid point 412 (141/147) ======================= q-point: (-0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 10.197 2.925) 10.609 1.155 ( 0.000 1.233 -6.783) 6.895 1.219 ( 0.000 9.328 6.106) 11.149 1.345 ( 0.000 5.021 -6.072) 7.879 1.789 ( -0.000 -11.678 7.832) 14.061 1.891 ( -0.000 -1.282 6.179) 6.311 1.920 ( -0.000 -9.516 -3.789) 10.243 2.019 ( -0.000 -0.146 -6.087) 6.089 2.263 ( 0.000 7.152 13.817) 15.558 2.428 ( 0.000 4.257 -3.894) 5.769 2.980 ( -0.000 -5.094 8.045) 9.523 3.124 ( -0.000 -2.224 2.136) 3.084 3.215 ( 0.000 0.954 3.300) 3.435 3.473 ( 0.000 8.306 -11.044) 13.819 3.721 ( -0.000 -8.520 5.544) 10.165 3.863 ( -0.000 -1.657 2.875) 3.319 3.926 ( -0.000 -1.268 -3.115) 3.363 3.950 ( -0.000 -4.588 -14.760) 15.457 4.182 ( 0.000 1.795 3.706) 4.118 4.261 ( 0.000 1.232 -3.957) 4.144 4.584 ( -0.000 -1.261 3.089) 3.336 4.634 ( -0.000 -1.841 -1.872) 2.625 4.845 ( -0.000 -1.465 1.268) 1.937 4.870 ( -0.000 -4.171 -1.171) 4.332 5.202 ( 0.000 1.481 9.343) 9.459 5.424 ( 0.000 2.357 -10.522) 10.783 5.582 ( 0.000 4.129 2.601) 4.880 5.704 ( 0.000 5.773 -7.529) 9.488 6.617 ( -0.000 -2.663 5.546) 6.152 6.669 ( -0.000 -4.461 0.889) 4.549 ======================= Grid point 421 (142/147) ======================= q-point: (-0.62 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -7.557 -0.000 -0.656) 7.586 1.422 ( -5.515 -0.000 -1.998) 5.865 1.797 ( -10.924 -0.000 1.601) 11.041 1.832 ( -9.265 -0.000 -1.706) 9.421 2.013 ( -2.331 -0.000 3.682) 4.358 2.020 ( -1.551 -0.000 4.797) 5.041 2.148 ( -8.238 -0.000 3.842) 9.090 2.255 ( -5.942 -0.000 -6.627) 8.901 2.896 ( -13.791 -0.000 1.662) 13.891 2.908 ( -17.627 -0.000 1.692) 17.708 3.001 ( 1.009 0.000 3.118) 3.277 3.074 ( 3.995 0.000 10.609) 11.336 3.099 ( -0.511 -0.000 -4.659) 4.687 3.175 ( 7.048 0.000 1.733) 7.258 3.477 ( 2.256 0.000 3.249) 3.956 3.712 ( -0.772 -0.000 -19.136) 19.151 4.323 ( -7.774 -0.000 2.167) 8.070 4.371 ( -6.377 -0.000 -2.540) 6.864 4.496 ( -3.114 -0.000 4.317) 5.323 4.588 ( -3.559 -0.000 -4.371) 5.636 4.759 ( -1.645 -0.000 0.863) 1.858 4.766 ( -2.534 -0.000 0.246) 2.546 4.951 ( -6.290 -0.000 2.766) 6.871 4.986 ( 5.041 0.000 5.836) 7.711 4.990 ( -5.407 -0.000 -1.237) 5.547 5.113 ( 6.968 0.000 -5.132) 8.654 5.348 ( 5.966 0.000 -2.600) 6.508 5.367 ( 9.421 0.000 -3.526) 10.059 6.461 ( 2.327 0.000 3.329) 4.062 6.473 ( 1.842 0.000 2.199) 2.868 ======================= Grid point 423 (143/147) ======================= q-point: (-0.54 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -4.968 0.619 1.338) 5.182 1.328 ( -3.586 3.430 -2.477) 5.546 1.605 ( -8.548 -0.012 3.086) 9.088 1.667 ( -7.888 -0.578 -2.706) 8.359 1.914 ( -8.462 6.995 4.669) 11.931 1.942 ( -7.629 0.559 1.781) 7.854 2.018 ( -6.799 -8.657 2.552) 11.299 2.089 ( -9.195 -1.349 -5.495) 10.796 2.598 ( -11.659 -0.667 3.850) 12.296 2.658 ( -9.418 0.149 -1.787) 9.587 2.985 ( -1.244 -0.148 4.249) 4.430 3.072 ( -1.724 -0.192 -2.289) 2.872 3.187 ( 5.113 1.079 17.274) 18.047 3.312 ( 6.860 -0.344 4.715) 8.331 3.530 ( 3.383 0.006 -4.577) 5.691 3.723 ( 2.116 0.287 -22.012) 22.115 4.137 ( -10.584 -0.415 3.064) 11.026 4.200 ( -10.317 0.004 -3.088) 10.769 4.406 ( -6.340 -0.168 3.431) 7.211 4.485 ( -7.023 -0.078 -3.927) 8.047 4.725 ( -2.948 -0.004 1.389) 3.259 4.745 ( -1.000 0.044 -0.626) 1.181 4.832 ( -4.646 -0.573 0.941) 4.775 4.855 ( -6.586 -0.568 -1.045) 6.692 5.098 ( 5.678 -0.345 8.725) 10.415 5.271 ( 8.098 -0.253 -5.494) 9.789 5.483 ( 7.472 0.671 -1.174) 7.593 5.564 ( 10.087 0.364 -6.475) 11.992 6.515 ( 2.612 -0.445 3.188) 4.146 6.517 ( 2.821 -0.865 2.985) 4.198 ======================= Grid point 424 (144/147) ======================= q-point: (-0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -2.372 2.247 1.779) 3.720 1.243 ( -1.863 5.962 -1.021) 6.329 1.452 ( -7.584 3.854 2.872) 8.979 1.506 ( -8.310 3.276 -2.581) 9.298 1.690 ( -9.419 -3.896 3.234) 10.693 1.780 ( -7.846 -9.250 -4.396) 12.901 1.919 ( -4.185 -1.536 5.711) 7.245 2.027 ( -1.359 -0.799 -4.093) 4.386 2.450 ( -4.817 2.084 6.150) 8.085 2.531 ( -3.516 2.838 -1.821) 4.872 2.960 ( -1.154 0.790 6.056) 6.215 3.062 ( 0.043 -2.702 -1.622) 3.152 3.242 ( 2.262 3.175 17.628) 18.054 3.455 ( 6.663 -3.384 7.718) 10.743 3.595 ( 3.286 1.832 -10.120) 10.796 3.792 ( 4.263 -1.422 -21.193) 21.664 3.953 ( -8.449 -1.951 1.907) 8.879 4.010 ( -8.767 -0.750 -3.143) 9.344 4.276 ( -6.154 0.629 3.114) 6.926 4.346 ( -6.473 0.193 -3.540) 7.380 4.628 ( -5.497 -0.401 2.111) 5.902 4.665 ( -5.385 -0.536 -1.434) 5.598 4.808 ( 0.007 -2.046 -0.189) 2.054 4.814 ( 0.120 -1.519 -0.749) 1.698 5.188 ( 3.345 0.380 10.262) 10.799 5.400 ( 4.821 0.321 -7.023) 8.524 5.597 ( 4.692 1.977 0.562) 5.122 5.720 ( 6.230 2.269 -7.984) 10.378 6.563 ( 1.798 -1.120 4.130) 4.642 6.582 ( 2.494 -1.977 2.429) 4.004 ======================= Grid point 425 (145/147) ======================= q-point: (-0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 0.000 4.047 0.514) 4.080 1.191 ( 0.000 6.764 -1.116) 6.856 1.311 ( 0.000 5.981 3.736) 7.052 1.394 ( 0.000 3.180 -4.360) 5.396 1.652 ( -0.000 -9.925 5.790) 11.490 1.780 ( -0.000 -12.243 -5.458) 13.404 1.882 ( -0.000 -0.364 6.742) 6.751 2.017 ( -0.000 -0.145 -6.291) 6.293 2.368 ( 0.000 7.628 10.060) 12.625 2.476 ( 0.000 4.046 -1.931) 4.483 2.945 ( -0.000 -0.529 7.702) 7.720 3.087 ( -0.000 -3.625 -3.066) 4.748 3.245 ( 0.000 3.285 14.481) 14.849 3.552 ( 0.000 1.786 0.466) 1.846 3.628 ( -0.000 -3.586 -5.038) 6.184 3.846 ( -0.000 -1.135 3.065) 3.268 3.892 ( -0.000 -4.934 -19.227) 19.850 3.913 ( -0.000 -0.896 -3.281) 3.401 4.202 ( 0.000 1.399 3.362) 3.642 4.272 ( 0.000 0.640 -3.483) 3.541 4.571 ( -0.000 -0.786 2.683) 2.796 4.614 ( -0.000 -1.451 -1.525) 2.105 4.825 ( -0.000 -2.552 -0.375) 2.580 4.828 ( -0.000 -1.989 -0.685) 2.104 5.217 ( 0.000 0.959 10.493) 10.537 5.443 ( 0.000 0.975 -8.464) 8.520 5.628 ( 0.000 3.220 1.717) 3.649 5.762 ( 0.000 3.909 -8.279) 9.156 6.590 ( -0.000 -1.792 4.804) 5.128 6.624 ( -0.000 -3.053 1.792) 3.540 ======================= Grid point 436 (146/147) ======================= q-point: (-0.54 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -2.050 -0.000 3.872) 4.382 1.282 ( -2.220 -0.000 -0.945) 2.413 1.473 ( -6.489 -0.000 2.434) 6.931 1.524 ( -7.537 -0.000 -2.113) 7.828 1.691 ( -13.178 -0.000 -0.979) 13.214 1.699 ( -9.111 -0.000 -2.339) 9.407 1.910 ( -2.675 -0.000 6.172) 6.727 2.022 ( -0.824 -0.000 -4.314) 4.392 2.461 ( -3.772 -0.000 5.732) 6.862 2.550 ( -2.755 -0.000 -2.756) 3.896 2.971 ( -0.119 -0.000 4.454) 4.455 3.041 ( -1.110 -0.000 -0.465) 1.203 3.266 ( 2.580 0.000 22.640) 22.786 3.425 ( 5.037 0.000 6.742) 8.416 3.611 ( 4.735 0.000 -9.058) 10.221 3.783 ( 3.613 0.000 -25.350) 25.607 3.941 ( -8.890 -0.000 2.898) 9.351 4.005 ( -8.884 -0.000 -3.453) 9.532 4.280 ( -5.917 -0.000 3.018) 6.642 4.347 ( -6.391 -0.000 -3.382) 7.230 4.626 ( -5.620 -0.000 2.040) 5.979 4.661 ( -5.748 -0.000 -1.385) 5.912 4.795 ( -0.062 -0.000 -0.145) 0.157 4.805 ( 0.333 0.000 -1.063) 1.114 5.191 ( 3.519 0.000 10.474) 11.049 5.402 ( 4.986 0.000 -6.583) 8.258 5.610 ( 4.879 0.000 0.403) 4.895 5.733 ( 6.511 0.000 -8.003) 10.317 6.556 ( 1.749 0.000 3.857) 4.235 6.570 ( 2.393 0.000 2.688) 3.599 ======================= Grid point 438 (147/147) ======================= q-point: (-0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.000 1.668 4.310) 4.622 1.260 ( 0.000 3.131 0.179) 3.136 1.359 ( 0.000 2.010 2.525) 3.227 1.420 ( 0.000 1.073 -3.445) 3.608 1.581 ( -0.000 -1.159 1.105) 1.602 1.653 ( -0.000 -8.087 -4.746) 9.377 1.880 ( 0.000 0.017 6.851) 6.851 2.015 ( -0.000 -0.064 -6.205) 6.206 2.421 ( 0.000 1.729 7.321) 7.522 2.520 ( 0.000 2.363 -2.571) 3.491 2.962 ( 0.000 2.609 5.443) 6.036 3.043 ( -0.000 -3.353 -0.795) 3.446 3.283 ( 0.000 2.470 22.082) 22.220 3.497 ( -0.000 -4.772 8.223) 9.507 3.664 ( 0.000 3.769 -11.697) 12.289 3.837 ( -0.000 -0.404 3.160) 3.185 3.840 ( -0.000 -3.117 -25.373) 25.564 3.905 ( -0.000 -0.326 -3.362) 3.377 4.214 ( 0.000 0.558 3.044) 3.095 4.277 ( 0.000 0.157 -3.034) 3.038 4.565 ( -0.000 -0.233 2.307) 2.318 4.601 ( -0.000 -0.579 -1.244) 1.373 4.800 ( -0.000 -1.122 -0.139) 1.131 4.813 ( -0.000 -0.657 -1.451) 1.593 5.224 ( 0.000 0.322 10.972) 10.977 5.450 ( 0.000 0.283 -7.431) 7.436 5.655 ( 0.000 1.180 1.356) 1.797 5.794 ( 0.000 1.379 -8.511) 8.622 6.576 ( -0.000 -0.581 4.296) 4.335 6.598 ( -0.000 -1.141 2.329) 2.594 =================== 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 3/25350 10.0 590.316 976.124 290.506 0.000 0.000 0.000 3/25350 20.0 110.586 113.347 51.233 0.000 0.000 0.000 3/25350 30.0 48.721 41.725 22.892 0.000 0.000 0.000 3/25350 40.0 29.507 23.086 14.183 0.000 0.000 0.000 3/25350 50.0 20.887 15.489 10.372 0.000 0.000 0.000 3/25350 60.0 16.185 11.583 8.309 0.000 0.000 0.000 3/25350 70.0 13.266 9.258 7.014 0.000 0.000 0.000 3/25350 80.0 11.283 7.730 6.114 0.000 0.000 0.000 3/25350 90.0 9.846 6.651 5.443 0.000 0.000 0.000 3/25350 100.0 8.752 5.848 4.918 0.000 0.000 0.000 3/25350 110.0 7.889 5.226 4.492 0.000 0.000 0.000 3/25350 120.0 7.189 4.730 4.138 0.000 0.000 0.000 3/25350 130.0 6.608 4.323 3.838 0.000 0.000 0.000 3/25350 140.0 6.118 3.984 3.580 0.000 0.000 0.000 3/25350 150.0 5.698 3.696 3.355 0.000 0.000 0.000 3/25350 160.0 5.333 3.449 3.158 0.000 0.000 0.000 3/25350 170.0 5.014 3.233 2.982 0.000 0.000 0.000 3/25350 180.0 4.732 3.044 2.826 0.000 0.000 0.000 3/25350 190.0 4.480 2.876 2.685 0.000 0.000 0.000 3/25350 200.0 4.255 2.726 2.557 0.000 0.000 0.000 3/25350 210.0 4.051 2.592 2.441 0.000 0.000 0.000 3/25350 220.0 3.867 2.470 2.336 0.000 0.000 0.000 3/25350 230.0 3.698 2.360 2.239 0.000 0.000 0.000 3/25350 240.0 3.544 2.259 2.150 0.000 0.000 0.000 3/25350 250.0 3.403 2.167 2.067 0.000 0.000 0.000 3/25350 260.0 3.272 2.082 1.991 0.000 0.000 0.000 3/25350 270.0 3.151 2.003 1.920 0.000 0.000 0.000 3/25350 280.0 3.039 1.930 1.854 0.000 0.000 0.000 3/25350 290.0 2.935 1.863 1.792 0.000 0.000 0.000 3/25350 300.0 2.838 1.800 1.735 0.000 0.000 0.000 3/25350 310.0 2.747 1.741 1.681 0.000 0.000 0.000 3/25350 320.0 2.661 1.686 1.630 0.000 0.000 0.000 3/25350 330.0 2.581 1.635 1.582 0.000 0.000 0.000 3/25350 340.0 2.506 1.586 1.537 0.000 0.000 0.000 3/25350 350.0 2.434 1.540 1.495 0.000 0.000 0.000 3/25350 360.0 2.367 1.497 1.454 0.000 0.000 0.000 3/25350 370.0 2.304 1.457 1.416 0.000 0.000 0.000 3/25350 380.0 2.244 1.418 1.380 0.000 0.000 0.000 3/25350 390.0 2.186 1.381 1.346 0.000 0.000 0.000 3/25350 400.0 2.132 1.347 1.313 0.000 0.000 0.000 3/25350 410.0 2.080 1.314 1.282 0.000 0.000 0.000 3/25350 420.0 2.031 1.282 1.252 0.000 0.000 0.000 3/25350 430.0 1.984 1.252 1.224 0.000 0.000 0.000 3/25350 440.0 1.940 1.224 1.196 0.000 0.000 0.000 3/25350 450.0 1.897 1.197 1.171 0.000 0.000 0.000 3/25350 460.0 1.856 1.171 1.146 0.000 0.000 0.000 3/25350 470.0 1.817 1.146 1.122 0.000 0.000 0.000 3/25350 480.0 1.779 1.122 1.099 0.000 0.000 0.000 3/25350 490.0 1.743 1.099 1.077 0.000 0.000 0.000 3/25350 500.0 1.708 1.077 1.056 0.000 0.000 0.000 3/25350 510.0 1.675 1.056 1.036 0.000 0.000 0.000 3/25350 520.0 1.643 1.035 1.016 0.000 0.000 0.000 3/25350 530.0 1.612 1.016 0.997 0.000 0.000 0.000 3/25350 540.0 1.583 0.997 0.979 0.000 0.000 0.000 3/25350 550.0 1.554 0.979 0.962 0.000 0.000 0.000 3/25350 560.0 1.527 0.961 0.945 0.000 0.000 0.000 3/25350 570.0 1.500 0.944 0.929 0.000 0.000 0.000 3/25350 580.0 1.474 0.928 0.913 0.000 0.000 0.000 3/25350 590.0 1.449 0.912 0.898 0.000 0.000 0.000 3/25350 600.0 1.425 0.897 0.883 0.000 0.000 0.000 3/25350 610.0 1.402 0.883 0.869 0.000 0.000 0.000 3/25350 620.0 1.380 0.868 0.855 0.000 0.000 0.000 3/25350 630.0 1.358 0.855 0.842 0.000 0.000 0.000 3/25350 640.0 1.337 0.841 0.829 0.000 0.000 0.000 3/25350 650.0 1.317 0.828 0.817 0.000 0.000 0.000 3/25350 660.0 1.297 0.816 0.804 0.000 0.000 0.000 3/25350 670.0 1.277 0.804 0.793 0.000 0.000 0.000 3/25350 680.0 1.259 0.792 0.781 0.000 0.000 0.000 3/25350 690.0 1.241 0.780 0.770 0.000 0.000 0.000 3/25350 700.0 1.223 0.769 0.759 0.000 0.000 0.000 3/25350 710.0 1.206 0.758 0.749 0.000 0.000 0.000 3/25350 720.0 1.189 0.748 0.738 0.000 0.000 0.000 3/25350 730.0 1.173 0.738 0.728 0.000 0.000 0.000 3/25350 740.0 1.157 0.728 0.719 0.000 0.000 0.000 3/25350 750.0 1.142 0.718 0.709 0.000 0.000 0.000 3/25350 760.0 1.127 0.708 0.700 0.000 0.000 0.000 3/25350 770.0 1.113 0.699 0.691 0.000 0.000 0.000 3/25350 780.0 1.098 0.690 0.682 0.000 0.000 0.000 3/25350 790.0 1.085 0.682 0.674 0.000 0.000 0.000 3/25350 800.0 1.071 0.673 0.666 0.000 0.000 0.000 3/25350 810.0 1.058 0.665 0.657 0.000 0.000 0.000 3/25350 820.0 1.045 0.657 0.650 0.000 0.000 0.000 3/25350 830.0 1.033 0.649 0.642 0.000 0.000 0.000 3/25350 840.0 1.020 0.641 0.634 0.000 0.000 0.000 3/25350 850.0 1.008 0.634 0.627 0.000 0.000 0.000 3/25350 860.0 0.997 0.626 0.620 0.000 0.000 0.000 3/25350 870.0 0.985 0.619 0.613 0.000 0.000 0.000 3/25350 880.0 0.974 0.612 0.606 0.000 0.000 0.000 3/25350 890.0 0.963 0.605 0.599 0.000 0.000 0.000 3/25350 900.0 0.953 0.598 0.593 0.000 0.000 0.000 3/25350 910.0 0.942 0.592 0.586 0.000 0.000 0.000 3/25350 920.0 0.932 0.585 0.580 0.000 0.000 0.000 3/25350 930.0 0.922 0.579 0.574 0.000 0.000 0.000 3/25350 940.0 0.912 0.573 0.568 0.000 0.000 0.000 3/25350 950.0 0.903 0.567 0.562 0.000 0.000 0.000 3/25350 960.0 0.893 0.561 0.556 0.000 0.000 0.000 3/25350 970.0 0.884 0.555 0.550 0.000 0.000 0.000 3/25350 980.0 0.875 0.550 0.545 0.000 0.000 0.000 3/25350 990.0 0.866 0.544 0.539 0.000 0.000 0.000 3/25350 1000.0 0.858 0.539 0.534 0.000 0.000 0.000 3/25350 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:16:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|