----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:38:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.993057140000000 -3.742314265000001 0.000000000000000 b 4.993057140000000 3.742314265000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.828992960000001 Atomic positions (fractional): *1 K 0.02093439240075 0.31741722454300 0.75000000000000 39.098 2 K 0.97906560759925 0.68258277545701 0.25000000000000 39.098 3 K 0.31741722454299 0.02093439240075 0.25000000000000 39.098 4 K 0.68258277545701 0.97906560759925 0.75000000000000 39.098 *5 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 6 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 *7 As 0.25954111548601 0.74045888451399 0.75000000000000 74.922 8 As 0.74045888451399 0.25954111548601 0.25000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.986114280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.484628530000002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.828992960000001 Atomic positions (fractional): *1 K 0.16917580847187 0.14824141607112 0.75000000000000 39.098 > 1 2 K 0.83082419152813 0.85175858392888 0.25000000000000 39.098 > 2 3 K 0.16917580847187 0.85175858392888 0.25000000000000 39.098 > 3 4 K 0.83082419152813 0.14824141607112 0.75000000000000 39.098 > 4 5 K 0.66917580847187 0.64824141607112 0.75000000000000 39.098 > 1 6 K 0.33082419152813 0.35175858392888 0.25000000000000 39.098 > 2 7 K 0.66917580847187 0.35175858392888 0.25000000000000 39.098 > 3 8 K 0.33082419152813 0.64824141607112 0.75000000000000 39.098 > 4 *9 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 5 10 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 6 11 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 5 12 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 6 *13 As 0.50000000000000 0.24045888451399 0.75000000000000 74.922 > 7 14 As 0.50000000000000 0.75954111548601 0.25000000000000 74.922 > 8 15 As 0.00000000000000 0.74045888451399 0.75000000000000 74.922 > 7 16 As 0.00000000000000 0.25954111548601 0.25000000000000 74.922 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.972228560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.969257060000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.657985920000002 Atomic positions (fractional): *1 K 0.08458790423594 0.07412070803556 0.37500000000000 39.098 > 1 2 K 0.58458790423594 0.07412070803556 0.37500000000000 39.098 > 1 3 K 0.08458790423594 0.57412070803556 0.37500000000000 39.098 > 1 4 K 0.58458790423594 0.57412070803556 0.37500000000000 39.098 > 1 5 K 0.08458790423594 0.07412070803556 0.87500000000000 39.098 > 1 6 K 0.58458790423594 0.07412070803556 0.87500000000000 39.098 > 1 7 K 0.08458790423594 0.57412070803556 0.87500000000000 39.098 > 1 8 K 0.58458790423594 0.57412070803556 0.87500000000000 39.098 > 1 9 K 0.41541209576406 0.42587929196444 0.12500000000000 39.098 > 2 10 K 0.91541209576406 0.42587929196444 0.12500000000000 39.098 > 2 11 K 0.41541209576406 0.92587929196444 0.12500000000000 39.098 > 2 12 K 0.91541209576406 0.92587929196444 0.12500000000000 39.098 > 2 13 K 0.41541209576406 0.42587929196444 0.62500000000000 39.098 > 2 14 K 0.91541209576406 0.42587929196444 0.62500000000000 39.098 > 2 15 K 0.41541209576406 0.92587929196444 0.62500000000000 39.098 > 2 16 K 0.91541209576406 0.92587929196444 0.62500000000000 39.098 > 2 17 K 0.08458790423594 0.42587929196444 0.12500000000000 39.098 > 3 18 K 0.58458790423594 0.42587929196444 0.12500000000000 39.098 > 3 19 K 0.08458790423594 0.92587929196444 0.12500000000000 39.098 > 3 20 K 0.58458790423594 0.92587929196444 0.12500000000000 39.098 > 3 21 K 0.08458790423594 0.42587929196444 0.62500000000000 39.098 > 3 22 K 0.58458790423594 0.42587929196444 0.62500000000000 39.098 > 3 23 K 0.08458790423594 0.92587929196444 0.62500000000000 39.098 > 3 24 K 0.58458790423594 0.92587929196444 0.62500000000000 39.098 > 3 25 K 0.41541209576406 0.07412070803556 0.37500000000000 39.098 > 4 26 K 0.91541209576406 0.07412070803556 0.37500000000000 39.098 > 4 27 K 0.41541209576406 0.57412070803556 0.37500000000000 39.098 > 4 28 K 0.91541209576406 0.57412070803556 0.37500000000000 39.098 > 4 29 K 0.41541209576406 0.07412070803556 0.87500000000000 39.098 > 4 30 K 0.91541209576406 0.07412070803556 0.87500000000000 39.098 > 4 31 K 0.41541209576406 0.57412070803556 0.87500000000000 39.098 > 4 32 K 0.91541209576406 0.57412070803556 0.87500000000000 39.098 > 4 33 K 0.33458790423594 0.32412070803556 0.37500000000000 39.098 > 1 34 K 0.83458790423594 0.32412070803556 0.37500000000000 39.098 > 1 35 K 0.33458790423594 0.82412070803556 0.37500000000000 39.098 > 1 36 K 0.83458790423594 0.82412070803556 0.37500000000000 39.098 > 1 37 K 0.33458790423594 0.32412070803556 0.87500000000000 39.098 > 1 38 K 0.83458790423594 0.32412070803556 0.87500000000000 39.098 > 1 39 K 0.33458790423594 0.82412070803556 0.87500000000000 39.098 > 1 40 K 0.83458790423594 0.82412070803556 0.87500000000000 39.098 > 1 41 K 0.16541209576406 0.17587929196444 0.12500000000000 39.098 > 2 42 K 0.66541209576406 0.17587929196444 0.12500000000000 39.098 > 2 43 K 0.16541209576406 0.67587929196444 0.12500000000000 39.098 > 2 44 K 0.66541209576406 0.67587929196444 0.12500000000000 39.098 > 2 45 K 0.16541209576406 0.17587929196444 0.62500000000000 39.098 > 2 46 K 0.66541209576406 0.17587929196444 0.62500000000000 39.098 > 2 47 K 0.16541209576406 0.67587929196444 0.62500000000000 39.098 > 2 48 K 0.66541209576406 0.67587929196444 0.62500000000000 39.098 > 2 49 K 0.33458790423594 0.17587929196444 0.12500000000000 39.098 > 3 50 K 0.83458790423594 0.17587929196444 0.12500000000000 39.098 > 3 51 K 0.33458790423594 0.67587929196444 0.12500000000000 39.098 > 3 52 K 0.83458790423594 0.67587929196444 0.12500000000000 39.098 > 3 53 K 0.33458790423594 0.17587929196444 0.62500000000000 39.098 > 3 54 K 0.83458790423594 0.17587929196444 0.62500000000000 39.098 > 3 55 K 0.33458790423594 0.67587929196444 0.62500000000000 39.098 > 3 56 K 0.83458790423594 0.67587929196444 0.62500000000000 39.098 > 3 57 K 0.16541209576406 0.32412070803556 0.37500000000000 39.098 > 4 58 K 0.66541209576406 0.32412070803556 0.37500000000000 39.098 > 4 59 K 0.16541209576406 0.82412070803556 0.37500000000000 39.098 > 4 60 K 0.66541209576406 0.82412070803556 0.37500000000000 39.098 > 4 61 K 0.16541209576406 0.32412070803556 0.87500000000000 39.098 > 4 62 K 0.66541209576406 0.32412070803556 0.87500000000000 39.098 > 4 63 K 0.16541209576406 0.82412070803556 0.87500000000000 39.098 > 4 64 K 0.66541209576406 0.82412070803556 0.87500000000000 39.098 > 4 *65 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 5 66 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 5 67 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 5 68 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 5 69 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 5 70 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 5 71 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 5 72 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 5 73 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 6 74 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 6 75 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 6 76 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 6 77 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 6 78 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 6 79 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 6 80 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 6 81 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 5 82 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 5 83 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 5 84 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 5 85 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 5 86 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 5 87 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 5 88 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 5 89 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 6 90 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 6 91 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 6 92 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 6 93 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 6 94 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 6 95 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 6 96 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 6 *97 As 0.25000000000000 0.12022944225700 0.37500000000000 74.922 > 7 98 As 0.75000000000000 0.12022944225700 0.37500000000000 74.922 > 7 99 As 0.25000000000000 0.62022944225699 0.37500000000000 74.922 > 7 100 As 0.75000000000000 0.62022944225699 0.37500000000000 74.922 > 7 101 As 0.25000000000000 0.12022944225700 0.87500000000000 74.922 > 7 102 As 0.75000000000000 0.12022944225700 0.87500000000000 74.922 > 7 103 As 0.25000000000000 0.62022944225699 0.87500000000000 74.922 > 7 104 As 0.75000000000000 0.62022944225699 0.87500000000000 74.922 > 7 105 As 0.25000000000000 0.37977055774300 0.12500000000000 74.922 > 8 106 As 0.75000000000000 0.37977055774300 0.12500000000000 74.922 > 8 107 As 0.25000000000000 0.87977055774301 0.12500000000000 74.922 > 8 108 As 0.75000000000000 0.87977055774301 0.12500000000000 74.922 > 8 109 As 0.25000000000000 0.37977055774300 0.62500000000000 74.922 > 8 110 As 0.75000000000000 0.37977055774300 0.62500000000000 74.922 > 8 111 As 0.25000000000000 0.87977055774301 0.62500000000000 74.922 > 8 112 As 0.75000000000000 0.87977055774301 0.62500000000000 74.922 > 8 113 As 0.00000000000000 0.37022944225700 0.37500000000000 74.922 > 7 114 As 0.50000000000000 0.37022944225700 0.37500000000000 74.922 > 7 115 As 0.00000000000000 0.87022944225699 0.37500000000000 74.922 > 7 116 As 0.50000000000000 0.87022944225699 0.37500000000000 74.922 > 7 117 As 0.00000000000000 0.37022944225700 0.87500000000000 74.922 > 7 118 As 0.50000000000000 0.37022944225700 0.87500000000000 74.922 > 7 119 As 0.00000000000000 0.87022944225699 0.87500000000000 74.922 > 7 120 As 0.50000000000000 0.87022944225699 0.87500000000000 74.922 > 7 121 As 0.00000000000000 0.12977055774300 0.12500000000000 74.922 > 8 122 As 0.50000000000000 0.12977055774300 0.12500000000000 74.922 > 8 123 As 0.00000000000000 0.62977055774301 0.12500000000000 74.922 > 8 124 As 0.50000000000000 0.62977055774301 0.12500000000000 74.922 > 8 125 As 0.00000000000000 0.12977055774300 0.62500000000000 74.922 > 8 126 As 0.50000000000000 0.12977055774300 0.62500000000000 74.922 > 8 127 As 0.00000000000000 0.62977055774301 0.62500000000000 74.922 > 8 128 As 0.50000000000000 0.62977055774301 0.62500000000000 74.922 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3779267 0.0000000 0.0000000 0.0000000 6.9569894 0.0000000 0.0000000 0.0000000 9.3702946 -------------------------- Born effective charges -------------------------- 1 K 1.1378662 -0.1104649 0.0000000 -0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 2 K 1.1378662 -0.1104649 0.0000000 -0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 3 K 1.1378662 0.1104649 0.0000000 0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 4 K 1.1378662 0.1104649 0.0000000 0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 5 Cu -0.8341736 0.0000000 0.0000000 0.0000000 0.3026521 0.8094498 0.0000000 1.5302134 0.3837789 6 Cu -0.8341736 0.0000000 0.0000000 0.0000000 0.3026521 -0.8094498 0.0000000 -1.5302134 0.3837789 7 As -1.4415588 0.0000000 0.0000000 0.0000000 -2.5333117 0.0000000 0.0000000 0.0000000 -2.4787843 8 As -1.4415588 0.0000000 0.0000000 0.0000000 -2.5333117 0.0000000 0.0000000 0.0000000 -2.4787843 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.686 Solver_block: 160 / 160 - Time: 0.458 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.158 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yz) -0.00000000 (yz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yz) -0.00000000 (yz) 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 01:38:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:38:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.993057140000000 -3.742314265000001 0.000000000000000 b 4.993057140000000 3.742314265000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.828992960000001 Atomic positions (fractional): 1 K 0.02093439240075 0.31741722454300 0.75000000000000 39.098 2 K 0.97906560759925 0.68258277545701 0.25000000000000 39.098 3 K 0.31741722454299 0.02093439240075 0.25000000000000 39.098 4 K 0.68258277545701 0.97906560759925 0.75000000000000 39.098 5 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 6 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 7 As 0.25954111548601 0.74045888451399 0.75000000000000 74.922 8 As 0.74045888451399 0.25954111548601 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.972228560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.969257060000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.657985920000002 Atomic positions (fractional): 1 K 0.08458790423594 0.07412070803556 0.37500000000000 39.098 > 1 2 K 0.58458790423594 0.07412070803556 0.37500000000000 39.098 > 1 3 K 0.08458790423594 0.57412070803556 0.37500000000000 39.098 > 1 4 K 0.58458790423594 0.57412070803556 0.37500000000000 39.098 > 1 5 K 0.08458790423594 0.07412070803556 0.87500000000000 39.098 > 1 6 K 0.58458790423594 0.07412070803556 0.87500000000000 39.098 > 1 7 K 0.08458790423594 0.57412070803556 0.87500000000000 39.098 > 1 8 K 0.58458790423594 0.57412070803556 0.87500000000000 39.098 > 1 9 K 0.41541209576406 0.42587929196444 0.12500000000000 39.098 > 9 10 K 0.91541209576406 0.42587929196444 0.12500000000000 39.098 > 9 11 K 0.41541209576406 0.92587929196444 0.12500000000000 39.098 > 9 12 K 0.91541209576406 0.92587929196444 0.12500000000000 39.098 > 9 13 K 0.41541209576406 0.42587929196444 0.62500000000000 39.098 > 9 14 K 0.91541209576406 0.42587929196444 0.62500000000000 39.098 > 9 15 K 0.41541209576406 0.92587929196444 0.62500000000000 39.098 > 9 16 K 0.91541209576406 0.92587929196444 0.62500000000000 39.098 > 9 17 K 0.08458790423594 0.42587929196444 0.12500000000000 39.098 > 17 18 K 0.58458790423594 0.42587929196444 0.12500000000000 39.098 > 17 19 K 0.08458790423594 0.92587929196444 0.12500000000000 39.098 > 17 20 K 0.58458790423594 0.92587929196444 0.12500000000000 39.098 > 17 21 K 0.08458790423594 0.42587929196444 0.62500000000000 39.098 > 17 22 K 0.58458790423594 0.42587929196444 0.62500000000000 39.098 > 17 23 K 0.08458790423594 0.92587929196444 0.62500000000000 39.098 > 17 24 K 0.58458790423594 0.92587929196444 0.62500000000000 39.098 > 17 25 K 0.41541209576406 0.07412070803556 0.37500000000000 39.098 > 25 26 K 0.91541209576406 0.07412070803556 0.37500000000000 39.098 > 25 27 K 0.41541209576406 0.57412070803556 0.37500000000000 39.098 > 25 28 K 0.91541209576406 0.57412070803556 0.37500000000000 39.098 > 25 29 K 0.41541209576406 0.07412070803556 0.87500000000000 39.098 > 25 30 K 0.91541209576406 0.07412070803556 0.87500000000000 39.098 > 25 31 K 0.41541209576406 0.57412070803556 0.87500000000000 39.098 > 25 32 K 0.91541209576406 0.57412070803556 0.87500000000000 39.098 > 25 33 K 0.33458790423594 0.32412070803556 0.37500000000000 39.098 > 1 34 K 0.83458790423594 0.32412070803556 0.37500000000000 39.098 > 1 35 K 0.33458790423594 0.82412070803556 0.37500000000000 39.098 > 1 36 K 0.83458790423594 0.82412070803556 0.37500000000000 39.098 > 1 37 K 0.33458790423594 0.32412070803556 0.87500000000000 39.098 > 1 38 K 0.83458790423594 0.32412070803556 0.87500000000000 39.098 > 1 39 K 0.33458790423594 0.82412070803556 0.87500000000000 39.098 > 1 40 K 0.83458790423594 0.82412070803556 0.87500000000000 39.098 > 1 41 K 0.16541209576406 0.17587929196444 0.12500000000000 39.098 > 9 42 K 0.66541209576406 0.17587929196444 0.12500000000000 39.098 > 9 43 K 0.16541209576406 0.67587929196444 0.12500000000000 39.098 > 9 44 K 0.66541209576406 0.67587929196444 0.12500000000000 39.098 > 9 45 K 0.16541209576406 0.17587929196444 0.62500000000000 39.098 > 9 46 K 0.66541209576406 0.17587929196444 0.62500000000000 39.098 > 9 47 K 0.16541209576406 0.67587929196444 0.62500000000000 39.098 > 9 48 K 0.66541209576406 0.67587929196444 0.62500000000000 39.098 > 9 49 K 0.33458790423594 0.17587929196444 0.12500000000000 39.098 > 17 50 K 0.83458790423594 0.17587929196444 0.12500000000000 39.098 > 17 51 K 0.33458790423594 0.67587929196444 0.12500000000000 39.098 > 17 52 K 0.83458790423594 0.67587929196444 0.12500000000000 39.098 > 17 53 K 0.33458790423594 0.17587929196444 0.62500000000000 39.098 > 17 54 K 0.83458790423594 0.17587929196444 0.62500000000000 39.098 > 17 55 K 0.33458790423594 0.67587929196444 0.62500000000000 39.098 > 17 56 K 0.83458790423594 0.67587929196444 0.62500000000000 39.098 > 17 57 K 0.16541209576406 0.32412070803556 0.37500000000000 39.098 > 25 58 K 0.66541209576406 0.32412070803556 0.37500000000000 39.098 > 25 59 K 0.16541209576406 0.82412070803556 0.37500000000000 39.098 > 25 60 K 0.66541209576406 0.82412070803556 0.37500000000000 39.098 > 25 61 K 0.16541209576406 0.32412070803556 0.87500000000000 39.098 > 25 62 K 0.66541209576406 0.32412070803556 0.87500000000000 39.098 > 25 63 K 0.16541209576406 0.82412070803556 0.87500000000000 39.098 > 25 64 K 0.66541209576406 0.82412070803556 0.87500000000000 39.098 > 25 65 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 65 66 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 65 67 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 65 68 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 65 69 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 65 70 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 65 71 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 65 72 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 65 73 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 73 74 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 73 75 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 73 76 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 73 77 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 73 78 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 73 79 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 73 80 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 73 81 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 65 82 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 65 83 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 65 84 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 65 85 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 65 86 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 65 87 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 65 88 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 65 89 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 73 90 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 73 91 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 73 92 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 73 93 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 73 94 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 73 95 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 73 96 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 73 97 As 0.25000000000000 0.12022944225700 0.37500000000000 74.922 > 97 98 As 0.75000000000000 0.12022944225700 0.37500000000000 74.922 > 97 99 As 0.25000000000000 0.62022944225699 0.37500000000000 74.922 > 97 100 As 0.75000000000000 0.62022944225699 0.37500000000000 74.922 > 97 101 As 0.25000000000000 0.12022944225700 0.87500000000000 74.922 > 97 102 As 0.75000000000000 0.12022944225700 0.87500000000000 74.922 > 97 103 As 0.25000000000000 0.62022944225699 0.87500000000000 74.922 > 97 104 As 0.75000000000000 0.62022944225699 0.87500000000000 74.922 > 97 105 As 0.25000000000000 0.37977055774300 0.12500000000000 74.922 > 105 106 As 0.75000000000000 0.37977055774300 0.12500000000000 74.922 > 105 107 As 0.25000000000000 0.87977055774301 0.12500000000000 74.922 > 105 108 As 0.75000000000000 0.87977055774301 0.12500000000000 74.922 > 105 109 As 0.25000000000000 0.37977055774300 0.62500000000000 74.922 > 105 110 As 0.75000000000000 0.37977055774300 0.62500000000000 74.922 > 105 111 As 0.25000000000000 0.87977055774301 0.62500000000000 74.922 > 105 112 As 0.75000000000000 0.87977055774301 0.62500000000000 74.922 > 105 113 As 0.00000000000000 0.37022944225700 0.37500000000000 74.922 > 97 114 As 0.50000000000000 0.37022944225700 0.37500000000000 74.922 > 97 115 As 0.00000000000000 0.87022944225699 0.37500000000000 74.922 > 97 116 As 0.50000000000000 0.87022944225699 0.37500000000000 74.922 > 97 117 As 0.00000000000000 0.37022944225700 0.87500000000000 74.922 > 97 118 As 0.50000000000000 0.37022944225700 0.87500000000000 74.922 > 97 119 As 0.00000000000000 0.87022944225699 0.87500000000000 74.922 > 97 120 As 0.50000000000000 0.87022944225699 0.87500000000000 74.922 > 97 121 As 0.00000000000000 0.12977055774300 0.12500000000000 74.922 > 105 122 As 0.50000000000000 0.12977055774300 0.12500000000000 74.922 > 105 123 As 0.00000000000000 0.62977055774301 0.12500000000000 74.922 > 105 124 As 0.50000000000000 0.62977055774301 0.12500000000000 74.922 > 105 125 As 0.00000000000000 0.12977055774300 0.62500000000000 74.922 > 105 126 As 0.50000000000000 0.12977055774300 0.62500000000000 74.922 > 105 127 As 0.00000000000000 0.62977055774301 0.62500000000000 74.922 > 105 128 As 0.50000000000000 0.62977055774301 0.62500000000000 74.922 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3779267 0.0000000 0.0000000 0.0000000 6.9569894 0.0000000 0.0000000 0.0000000 9.3702946 -------------------------- Born effective charges -------------------------- 1 K 1.1378662 -0.1104649 0.0000000 -0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 2 K 1.1378662 -0.1104649 0.0000000 -0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 3 K 1.1378662 0.1104649 0.0000000 0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 4 K 1.1378662 0.1104649 0.0000000 0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 5 Cu -0.8341736 0.0000000 0.0000000 0.0000000 0.3026521 0.8094498 0.0000000 1.5302134 0.3837789 6 Cu -0.8341736 0.0000000 0.0000000 0.0000000 0.3026521 -0.8094498 0.0000000 -1.5302134 0.3837789 7 As -1.4415588 0.0000000 0.0000000 0.0000000 -2.5333117 0.0000000 0.0000000 0.0000000 -2.4787843 8 As -1.4415588 0.0000000 0.0000000 0.0000000 -2.5333117 0.0000000 0.0000000 0.0000000 -2.4787843 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (zyz) 0.00000003 (zyz) 0.00000003 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000006 (zy) 0.00000006 (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 01:38:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:38:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.993057140000000 -3.742314265000001 0.000000000000000 b 4.993057140000000 3.742314265000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.828992960000001 Atomic positions (fractional): 1 K 0.02093439240075 0.31741722454300 0.75000000000000 39.098 2 K 0.97906560759925 0.68258277545701 0.25000000000000 39.098 3 K 0.31741722454299 0.02093439240075 0.25000000000000 39.098 4 K 0.68258277545701 0.97906560759925 0.75000000000000 39.098 5 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 6 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 7 As 0.25954111548601 0.74045888451399 0.75000000000000 74.922 8 As 0.74045888451399 0.25954111548601 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.972228560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.969257060000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.657985920000002 Atomic positions (fractional): 1 K 0.08458790423594 0.07412070803556 0.37500000000000 39.098 > 1 2 K 0.58458790423594 0.07412070803556 0.37500000000000 39.098 > 1 3 K 0.08458790423594 0.57412070803556 0.37500000000000 39.098 > 1 4 K 0.58458790423594 0.57412070803556 0.37500000000000 39.098 > 1 5 K 0.08458790423594 0.07412070803556 0.87500000000000 39.098 > 1 6 K 0.58458790423594 0.07412070803556 0.87500000000000 39.098 > 1 7 K 0.08458790423594 0.57412070803556 0.87500000000000 39.098 > 1 8 K 0.58458790423594 0.57412070803556 0.87500000000000 39.098 > 1 9 K 0.41541209576406 0.42587929196444 0.12500000000000 39.098 > 9 10 K 0.91541209576406 0.42587929196444 0.12500000000000 39.098 > 9 11 K 0.41541209576406 0.92587929196444 0.12500000000000 39.098 > 9 12 K 0.91541209576406 0.92587929196444 0.12500000000000 39.098 > 9 13 K 0.41541209576406 0.42587929196444 0.62500000000000 39.098 > 9 14 K 0.91541209576406 0.42587929196444 0.62500000000000 39.098 > 9 15 K 0.41541209576406 0.92587929196444 0.62500000000000 39.098 > 9 16 K 0.91541209576406 0.92587929196444 0.62500000000000 39.098 > 9 17 K 0.08458790423594 0.42587929196444 0.12500000000000 39.098 > 17 18 K 0.58458790423594 0.42587929196444 0.12500000000000 39.098 > 17 19 K 0.08458790423594 0.92587929196444 0.12500000000000 39.098 > 17 20 K 0.58458790423594 0.92587929196444 0.12500000000000 39.098 > 17 21 K 0.08458790423594 0.42587929196444 0.62500000000000 39.098 > 17 22 K 0.58458790423594 0.42587929196444 0.62500000000000 39.098 > 17 23 K 0.08458790423594 0.92587929196444 0.62500000000000 39.098 > 17 24 K 0.58458790423594 0.92587929196444 0.62500000000000 39.098 > 17 25 K 0.41541209576406 0.07412070803556 0.37500000000000 39.098 > 25 26 K 0.91541209576406 0.07412070803556 0.37500000000000 39.098 > 25 27 K 0.41541209576406 0.57412070803556 0.37500000000000 39.098 > 25 28 K 0.91541209576406 0.57412070803556 0.37500000000000 39.098 > 25 29 K 0.41541209576406 0.07412070803556 0.87500000000000 39.098 > 25 30 K 0.91541209576406 0.07412070803556 0.87500000000000 39.098 > 25 31 K 0.41541209576406 0.57412070803556 0.87500000000000 39.098 > 25 32 K 0.91541209576406 0.57412070803556 0.87500000000000 39.098 > 25 33 K 0.33458790423594 0.32412070803556 0.37500000000000 39.098 > 1 34 K 0.83458790423594 0.32412070803556 0.37500000000000 39.098 > 1 35 K 0.33458790423594 0.82412070803556 0.37500000000000 39.098 > 1 36 K 0.83458790423594 0.82412070803556 0.37500000000000 39.098 > 1 37 K 0.33458790423594 0.32412070803556 0.87500000000000 39.098 > 1 38 K 0.83458790423594 0.32412070803556 0.87500000000000 39.098 > 1 39 K 0.33458790423594 0.82412070803556 0.87500000000000 39.098 > 1 40 K 0.83458790423594 0.82412070803556 0.87500000000000 39.098 > 1 41 K 0.16541209576406 0.17587929196444 0.12500000000000 39.098 > 9 42 K 0.66541209576406 0.17587929196444 0.12500000000000 39.098 > 9 43 K 0.16541209576406 0.67587929196444 0.12500000000000 39.098 > 9 44 K 0.66541209576406 0.67587929196444 0.12500000000000 39.098 > 9 45 K 0.16541209576406 0.17587929196444 0.62500000000000 39.098 > 9 46 K 0.66541209576406 0.17587929196444 0.62500000000000 39.098 > 9 47 K 0.16541209576406 0.67587929196444 0.62500000000000 39.098 > 9 48 K 0.66541209576406 0.67587929196444 0.62500000000000 39.098 > 9 49 K 0.33458790423594 0.17587929196444 0.12500000000000 39.098 > 17 50 K 0.83458790423594 0.17587929196444 0.12500000000000 39.098 > 17 51 K 0.33458790423594 0.67587929196444 0.12500000000000 39.098 > 17 52 K 0.83458790423594 0.67587929196444 0.12500000000000 39.098 > 17 53 K 0.33458790423594 0.17587929196444 0.62500000000000 39.098 > 17 54 K 0.83458790423594 0.17587929196444 0.62500000000000 39.098 > 17 55 K 0.33458790423594 0.67587929196444 0.62500000000000 39.098 > 17 56 K 0.83458790423594 0.67587929196444 0.62500000000000 39.098 > 17 57 K 0.16541209576406 0.32412070803556 0.37500000000000 39.098 > 25 58 K 0.66541209576406 0.32412070803556 0.37500000000000 39.098 > 25 59 K 0.16541209576406 0.82412070803556 0.37500000000000 39.098 > 25 60 K 0.66541209576406 0.82412070803556 0.37500000000000 39.098 > 25 61 K 0.16541209576406 0.32412070803556 0.87500000000000 39.098 > 25 62 K 0.66541209576406 0.32412070803556 0.87500000000000 39.098 > 25 63 K 0.16541209576406 0.82412070803556 0.87500000000000 39.098 > 25 64 K 0.66541209576406 0.82412070803556 0.87500000000000 39.098 > 25 65 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 65 66 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 65 67 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 65 68 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 65 69 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 65 70 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 65 71 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 65 72 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 65 73 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 73 74 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 73 75 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 73 76 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 73 77 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 73 78 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 73 79 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 73 80 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 73 81 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 65 82 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 65 83 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 65 84 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 65 85 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 65 86 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 65 87 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 65 88 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 65 89 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 73 90 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 73 91 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 73 92 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 73 93 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 73 94 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 73 95 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 73 96 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 73 97 As 0.25000000000000 0.12022944225700 0.37500000000000 74.922 > 97 98 As 0.75000000000000 0.12022944225700 0.37500000000000 74.922 > 97 99 As 0.25000000000000 0.62022944225699 0.37500000000000 74.922 > 97 100 As 0.75000000000000 0.62022944225699 0.37500000000000 74.922 > 97 101 As 0.25000000000000 0.12022944225700 0.87500000000000 74.922 > 97 102 As 0.75000000000000 0.12022944225700 0.87500000000000 74.922 > 97 103 As 0.25000000000000 0.62022944225699 0.87500000000000 74.922 > 97 104 As 0.75000000000000 0.62022944225699 0.87500000000000 74.922 > 97 105 As 0.25000000000000 0.37977055774300 0.12500000000000 74.922 > 105 106 As 0.75000000000000 0.37977055774300 0.12500000000000 74.922 > 105 107 As 0.25000000000000 0.87977055774301 0.12500000000000 74.922 > 105 108 As 0.75000000000000 0.87977055774301 0.12500000000000 74.922 > 105 109 As 0.25000000000000 0.37977055774300 0.62500000000000 74.922 > 105 110 As 0.75000000000000 0.37977055774300 0.62500000000000 74.922 > 105 111 As 0.25000000000000 0.87977055774301 0.62500000000000 74.922 > 105 112 As 0.75000000000000 0.87977055774301 0.62500000000000 74.922 > 105 113 As 0.00000000000000 0.37022944225700 0.37500000000000 74.922 > 97 114 As 0.50000000000000 0.37022944225700 0.37500000000000 74.922 > 97 115 As 0.00000000000000 0.87022944225699 0.37500000000000 74.922 > 97 116 As 0.50000000000000 0.87022944225699 0.37500000000000 74.922 > 97 117 As 0.00000000000000 0.37022944225700 0.87500000000000 74.922 > 97 118 As 0.50000000000000 0.37022944225700 0.87500000000000 74.922 > 97 119 As 0.00000000000000 0.87022944225699 0.87500000000000 74.922 > 97 120 As 0.50000000000000 0.87022944225699 0.87500000000000 74.922 > 97 121 As 0.00000000000000 0.12977055774300 0.12500000000000 74.922 > 105 122 As 0.50000000000000 0.12977055774300 0.12500000000000 74.922 > 105 123 As 0.00000000000000 0.62977055774301 0.12500000000000 74.922 > 105 124 As 0.50000000000000 0.62977055774301 0.12500000000000 74.922 > 105 125 As 0.00000000000000 0.12977055774300 0.62500000000000 74.922 > 105 126 As 0.50000000000000 0.12977055774300 0.62500000000000 74.922 > 105 127 As 0.00000000000000 0.62977055774301 0.62500000000000 74.922 > 105 128 As 0.50000000000000 0.62977055774301 0.62500000000000 74.922 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3779267 0.0000000 0.0000000 0.0000000 6.9569894 0.0000000 0.0000000 0.0000000 9.3702946 -------------------------- Born effective charges -------------------------- 1 K 1.1378662 -0.1104649 0.0000000 -0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 2 K 1.1378662 -0.1104649 0.0000000 -0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 3 K 1.1378662 0.1104649 0.0000000 0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 4 K 1.1378662 0.1104649 0.0000000 0.2451398 1.1153298 0.0000000 0.0000000 0.0000000 1.0475027 5 Cu -0.8341736 0.0000000 0.0000000 0.0000000 0.3026521 0.8094498 0.0000000 1.5302134 0.3837789 6 Cu -0.8341736 0.0000000 0.0000000 0.0000000 0.3026521 -0.8094498 0.0000000 -1.5302134 0.3837789 7 As -1.4415588 0.0000000 0.0000000 0.0000000 -2.5333117 0.0000000 0.0000000 0.0000000 -2.4787843 8 As -1.4415588 0.0000000 0.0000000 0.0000000 -2.5333117 0.0000000 0.0000000 0.0000000 -2.4787843 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zyz) 0.00000003 (zyz) 0.00000003 (zzy) Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 299, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 5.027 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 8.490 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 27.905 -6.457 0.000) 28.643 0.490 ( 6.212 -24.128 0.000) 24.915 0.666 ( 10.289 -30.842 0.000) 32.513 1.952 ( -4.579 -0.723 0.000) 4.636 2.095 ( 7.195 -4.054 0.000) 8.258 2.589 ( 2.548 13.180 0.000) 13.424 2.660 ( -4.713 2.758 0.000) 5.461 2.806 ( 0.512 3.812 0.000) 3.846 2.852 ( -7.883 -4.980 0.000) 9.325 2.880 ( -3.764 -6.687 0.000) 7.674 2.906 ( 0.899 8.660 0.000) 8.707 3.159 ( -0.407 -0.322 0.000) 0.519 3.240 ( -16.419 -9.777 0.000) 19.109 3.287 ( 2.590 -11.207 0.000) 11.502 3.547 ( -12.868 3.155 0.000) 13.249 3.691 ( 1.397 6.326 0.000) 6.479 4.037 ( 10.739 1.787 0.000) 10.887 4.130 ( -0.402 -0.153 0.000) 0.430 4.235 ( 8.875 10.393 0.000) 13.667 4.484 ( 11.061 2.251 0.000) 11.287 5.020 ( -0.292 0.578 0.000) 0.648 5.844 ( -0.425 -0.467 0.000) 0.631 7.632 ( 0.075 -0.316 0.000) 0.325 8.643 ( -6.974 -5.040 0.000) 8.604 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 24.586 -8.002 0.000) 25.856 0.950 ( 5.673 -21.635 0.000) 22.366 1.265 ( 9.264 -25.503 0.000) 27.134 1.908 ( -1.591 0.836 0.000) 1.798 2.296 ( 10.898 -4.915 0.000) 11.955 2.384 ( -2.409 10.900 0.000) 11.163 2.538 ( -5.426 3.400 0.000) 6.404 2.675 ( 0.895 11.765 0.000) 11.799 2.747 ( -10.464 1.983 0.000) 10.651 2.834 ( -0.319 1.565 0.000) 1.597 2.946 ( -5.547 -6.752 0.000) 8.738 3.162 ( -0.139 -0.525 0.000) 0.543 3.225 ( -8.146 -5.574 0.000) 9.870 3.334 ( -8.597 4.247 0.000) 9.589 3.506 ( 3.433 -10.130 0.000) 10.696 3.585 ( 2.660 8.373 0.000) 8.785 4.040 ( -1.844 5.113 0.000) 5.435 4.118 ( -1.103 0.783 0.000) 1.353 4.239 ( 7.414 1.191 0.000) 7.509 4.572 ( 7.425 1.584 0.000) 7.592 5.003 ( -0.396 0.791 0.000) 0.884 5.850 ( -0.446 -1.022 0.000) 1.115 7.640 ( 0.107 -0.449 0.000) 0.462 8.638 ( -3.209 -1.959 0.000) 3.760 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 18.395 -8.692 0.000) 20.345 1.333 ( 4.180 -15.673 0.000) 16.221 1.705 ( 7.627 -11.764 0.000) 14.020 1.905 ( 0.015 -3.098 0.000) 3.098 2.157 ( -6.125 9.099 0.000) 10.968 2.421 ( -4.504 3.765 0.000) 5.871 2.473 ( -0.152 -4.557 0.000) 4.560 2.490 ( 0.570 9.268 0.000) 9.285 2.611 ( 0.443 3.777 0.000) 3.803 2.815 ( -0.209 0.606 0.000) 0.641 2.933 ( -8.395 -2.163 0.000) 8.669 3.153 ( -5.121 0.036 0.000) 5.121 3.170 ( -0.007 -0.459 0.000) 0.459 3.272 ( -1.698 -0.790 0.000) 1.873 3.519 ( 5.111 4.433 0.000) 6.765 3.699 ( 3.120 -7.479 0.000) 8.103 3.893 ( -6.565 4.571 0.000) 8.000 4.073 ( -1.701 2.252 0.000) 2.822 4.312 ( 4.955 0.188 0.000) 4.959 4.612 ( 3.432 1.570 0.000) 3.774 4.987 ( -0.264 0.530 0.000) 0.592 5.865 ( -0.176 -0.981 0.000) 0.997 7.648 ( 0.077 -0.319 0.000) 0.328 8.630 ( -1.533 -0.709 0.000) 1.689 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 0.000 -0.000 0.000) 0.000 1.566 ( -0.000 0.000 0.000) 0.000 1.815 ( -0.000 -0.000 0.000) 0.000 1.983 ( -0.000 -0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 -0.000 0.000) 0.000 2.523 ( -0.000 -0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 -0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 -0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 -0.000 0.000) 0.000 3.791 ( 0.000 -0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 -0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 -0.000 0.000) 0.000 4.981 ( 0.000 -0.000 0.000) 0.000 5.873 ( 0.000 -0.000 0.000) 0.000 7.651 ( 0.000 -0.000 0.000) 0.000 8.626 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 13.504 -0.000 0.000) 13.504 0.395 ( 15.564 -0.000 0.000) 15.564 0.951 ( 35.689 -0.000 0.000) 35.689 1.862 ( -1.036 0.000 0.000) 1.036 2.178 ( 11.855 -0.000 0.000) 11.855 2.562 ( -13.227 0.000 0.000) 13.227 2.600 ( -7.949 0.000 0.000) 7.949 2.773 ( -2.492 0.000 0.000) 2.492 2.825 ( -0.300 0.000 0.000) 0.300 2.940 ( -4.485 0.000 0.000) 4.485 2.961 ( 4.898 -0.000 0.000) 4.898 3.080 ( 0.911 -0.000 0.000) 0.911 3.124 ( 1.386 -0.000 0.000) 1.386 3.197 ( 3.376 -0.000 0.000) 3.376 3.433 ( -7.669 0.000 0.000) 7.669 3.740 ( -1.178 0.000 0.000) 1.178 4.108 ( -16.484 0.000 0.000) 16.484 4.123 ( -0.577 0.000 0.000) 0.577 4.198 ( 9.936 -0.000 0.000) 9.936 4.849 ( 7.295 -0.000 0.000) 7.295 5.019 ( -0.591 0.000 0.000) 0.591 5.842 ( -0.079 0.000 0.000) 0.079 7.631 ( 0.152 -0.000 0.000) 0.152 8.490 ( -0.016 0.000 0.000) 0.016 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 8.952 -23.764 0.000) 25.394 0.733 ( 11.793 -15.434 0.000) 19.424 1.385 ( 29.798 -2.368 0.000) 29.892 1.872 ( -2.580 -2.052 0.000) 3.297 2.352 ( 7.465 -1.919 0.000) 7.707 2.362 ( -15.197 1.117 0.000) 15.238 2.483 ( -8.684 0.901 0.000) 8.731 2.728 ( -4.451 3.236 0.000) 5.503 2.810 ( -0.139 1.631 0.000) 1.637 2.858 ( 3.435 -1.563 0.000) 3.774 2.935 ( 1.201 11.630 0.000) 11.692 3.056 ( -1.950 -2.784 0.000) 3.399 3.151 ( -0.168 -0.569 0.000) 0.593 3.340 ( -1.935 4.434 0.000) 4.838 3.382 ( 4.303 -10.726 0.000) 11.557 3.689 ( -2.239 2.355 0.000) 3.250 3.955 ( -12.612 -2.657 0.000) 12.889 4.112 ( -1.010 0.327 0.000) 1.062 4.300 ( 5.094 -0.503 0.000) 5.119 4.820 ( 7.509 9.756 0.000) 12.311 5.007 ( -0.700 0.426 0.000) 0.820 5.838 ( -0.003 -0.005 0.000) 0.006 7.635 ( 0.187 -0.283 0.000) 0.339 8.538 ( -1.868 -4.440 0.000) 4.817 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 8.516 -16.342 0.000) 18.428 1.210 ( 7.421 -20.517 0.000) 21.818 1.741 ( 14.700 -3.066 0.000) 15.017 1.861 ( -2.998 -1.994 0.000) 3.601 2.106 ( -15.121 3.264 0.000) 15.469 2.370 ( -7.661 0.084 0.000) 7.661 2.382 ( -4.999 -0.506 0.000) 5.024 2.698 ( 0.927 12.772 0.000) 12.806 2.747 ( 10.182 -0.502 0.000) 10.195 2.821 ( -0.717 1.394 0.000) 1.568 2.937 ( 6.884 3.654 0.000) 7.794 3.043 ( -3.149 -2.070 0.000) 3.769 3.160 ( -0.043 -0.687 0.000) 0.689 3.271 ( -0.788 0.846 0.000) 1.156 3.608 ( 4.320 -9.437 0.000) 10.379 3.622 ( -1.311 3.018 0.000) 3.290 3.844 ( -7.300 0.828 0.000) 7.346 4.079 ( -1.882 1.533 0.000) 2.427 4.340 ( 0.289 -0.254 0.000) 0.385 4.745 ( 3.601 7.526 0.000) 8.343 4.991 ( -0.541 0.454 0.000) 0.706 5.847 ( 0.178 -0.895 0.000) 0.913 7.643 ( 0.159 -0.367 0.000) 0.399 8.577 ( -1.513 -2.945 0.000) 3.311 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 4.894 -9.748 0.000) 10.907 1.518 ( -5.800 -1.831 0.000) 6.082 1.680 ( -9.786 -6.633 0.000) 11.823 1.922 ( -0.694 -1.544 0.000) 1.692 2.002 ( -0.833 -1.818 0.000) 2.000 2.297 ( -5.034 -1.265 0.000) 5.190 2.409 ( 1.827 -4.814 0.000) 5.149 2.506 ( 0.671 9.463 0.000) 9.486 2.796 ( 7.286 10.186 0.000) 12.524 2.805 ( -0.524 0.060 0.000) 0.528 2.987 ( 10.979 -1.471 0.000) 11.077 3.060 ( -1.039 -0.863 0.000) 1.351 3.170 ( -0.021 -0.492 0.000) 0.492 3.273 ( -0.550 -0.731 0.000) 0.915 3.545 ( -2.594 3.385 0.000) 4.265 3.785 ( 3.608 -4.655 0.000) 5.889 3.794 ( 1.388 -0.690 0.000) 1.550 4.021 ( -2.454 1.297 0.000) 2.776 4.315 ( -4.467 0.196 0.000) 4.471 4.662 ( -0.115 4.758 0.000) 4.759 4.980 ( -0.236 0.129 0.000) 0.269 5.867 ( 0.272 -0.863 0.000) 0.905 7.650 ( 0.081 -0.200 0.000) 0.216 8.605 ( -0.394 -2.016 0.000) 2.054 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -24.494 8.329 0.000) 25.871 1.510 ( -0.065 7.354 0.000) 7.354 1.782 ( 1.778 -0.119 0.000) 1.782 1.978 ( 1.180 -0.015 0.000) 1.180 2.010 ( -3.100 -5.694 0.000) 6.483 2.322 ( -0.513 -6.867 0.000) 6.886 2.438 ( 0.774 -0.140 0.000) 0.786 2.461 ( -3.710 -0.035 0.000) 3.711 2.718 ( 7.831 7.492 0.000) 10.838 2.804 ( -0.261 -0.548 0.000) 0.607 3.074 ( 0.320 -1.895 0.000) 1.922 3.174 ( -0.033 -0.012 0.000) 0.035 3.191 ( 15.855 -1.997 0.000) 15.981 3.281 ( -1.824 -3.648 0.000) 4.079 3.460 ( -0.114 4.587 0.000) 4.588 3.790 ( -0.366 6.090 0.000) 6.101 3.875 ( 2.946 -3.892 0.000) 4.881 4.034 ( 0.288 -4.144 0.000) 4.154 4.222 ( -8.963 0.645 0.000) 8.986 4.595 ( -1.370 1.977 0.000) 2.405 4.981 ( 0.021 -0.362 0.000) 0.362 5.877 ( 0.299 0.058 0.000) 0.304 7.651 ( 0.002 0.118 0.000) 0.118 8.636 ( 0.670 -1.464 0.000) 1.610 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -23.010 10.493 0.000) 25.289 1.258 ( -1.624 19.290 0.000) 19.358 1.659 ( 1.093 19.834 0.000) 19.865 1.916 ( 0.709 1.836 0.000) 1.968 2.128 ( -4.351 -9.430 0.000) 10.385 2.337 ( -3.753 4.536 0.000) 5.887 2.478 ( -0.166 -10.511 0.000) 10.512 2.507 ( 1.813 -5.406 0.000) 5.702 2.815 ( 7.801 -4.982 0.000) 9.256 2.816 ( -0.030 -1.071 0.000) 1.071 3.085 ( 1.307 2.334 0.000) 2.675 3.171 ( 0.004 0.350 0.000) 0.350 3.372 ( -2.369 -8.142 0.000) 8.479 3.378 ( 5.235 3.550 0.000) 6.325 3.450 ( 12.429 -3.028 0.000) 12.793 3.640 ( -1.308 9.506 0.000) 9.596 3.947 ( -2.053 -3.119 0.000) 3.734 4.085 ( -10.978 0.008 0.000) 10.978 4.103 ( 0.616 -2.599 0.000) 2.671 4.558 ( -0.359 1.400 0.000) 1.446 4.992 ( 0.117 -0.810 0.000) 0.818 5.873 ( 0.333 0.842 0.000) 0.905 7.646 ( -0.031 0.401 0.000) 0.402 8.669 ( 1.155 -1.039 0.000) 1.554 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( -0.000 12.638 0.000) 12.638 0.875 ( -0.000 24.243 0.000) 24.243 1.205 ( -0.000 32.489 0.000) 32.489 1.941 ( 0.000 -2.872 0.000) 2.872 2.123 ( -0.000 4.140 0.000) 4.140 2.371 ( 0.000 -9.783 0.000) 9.783 2.620 ( 0.000 -5.534 0.000) 5.534 2.654 ( 0.000 -10.703 0.000) 10.703 2.838 ( 0.000 -1.671 0.000) 1.671 2.939 ( 0.000 -0.597 0.000) 0.597 3.029 ( -0.000 5.680 0.000) 5.680 3.165 ( -0.000 0.297 0.000) 0.297 3.427 ( 0.000 -5.236 0.000) 5.236 3.458 ( -0.000 10.910 0.000) 10.910 3.470 ( 0.000 -6.126 0.000) 6.126 3.622 ( 0.000 -4.126 0.000) 4.126 3.947 ( 0.000 -0.853 0.000) 0.853 3.995 ( 0.000 -0.654 0.000) 0.654 4.132 ( 0.000 -0.562 0.000) 0.562 4.524 ( -0.000 3.079 0.000) 3.079 5.008 ( 0.000 -0.925 0.000) 0.925 5.860 ( -0.000 0.938 0.000) 0.938 7.638 ( -0.000 0.482 0.000) 0.482 8.695 ( 0.000 -0.809 0.000) 0.809 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 15.080 -0.000 0.000) 15.080 0.773 ( 14.450 -0.000 0.000) 14.450 1.704 ( 22.403 -0.000 0.000) 22.403 1.802 ( -5.699 0.000 0.000) 5.699 2.152 ( -17.278 0.000 0.000) 17.278 2.368 ( -10.028 0.000 0.000) 10.028 2.395 ( -1.954 0.000 0.000) 1.954 2.749 ( 1.022 -0.000 0.000) 1.022 2.813 ( -0.591 0.000 0.000) 0.591 2.845 ( 7.324 -0.000 0.000) 7.324 3.110 ( 1.316 -0.000 0.000) 1.316 3.122 ( 8.393 -0.000 0.000) 8.393 3.139 ( 0.255 -0.000 0.000) 0.255 3.297 ( 3.842 -0.000 0.000) 3.842 3.419 ( 3.092 -0.000 0.000) 3.092 3.554 ( -14.646 0.000 0.000) 14.646 3.836 ( -2.793 0.000 0.000) 2.793 4.104 ( -0.802 0.000 0.000) 0.802 4.339 ( 1.114 -0.000 0.000) 1.114 4.948 ( 0.352 -0.000 0.000) 0.352 5.000 ( -0.837 0.000 0.000) 0.837 5.841 ( 0.018 -0.000 0.000) 0.018 7.635 ( 0.225 -0.000 0.000) 0.225 8.490 ( 0.016 -0.000 0.000) 0.016 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 11.689 -15.981 0.000) 19.799 1.036 ( 11.743 -9.947 0.000) 15.389 1.676 ( -17.611 -0.487 0.000) 17.618 1.903 ( 8.147 1.258 0.000) 8.244 1.996 ( -5.095 -0.287 0.000) 5.103 2.250 ( -9.440 -0.945 0.000) 9.487 2.317 ( -5.922 -0.918 0.000) 5.992 2.794 ( 2.702 -2.590 0.000) 3.743 2.802 ( -0.473 0.557 0.000) 0.731 2.962 ( 0.957 13.526 0.000) 13.560 3.024 ( 13.970 -1.677 0.000) 14.071 3.149 ( 0.001 -0.510 0.000) 0.510 3.217 ( 11.784 4.465 0.000) 12.602 3.259 ( -7.354 5.728 0.000) 9.322 3.481 ( 3.396 -11.354 0.000) 11.851 3.557 ( -2.712 -4.766 0.000) 5.483 3.809 ( -0.932 0.835 0.000) 1.251 4.084 ( -1.095 1.248 0.000) 1.660 4.322 ( -3.313 0.332 0.000) 3.329 4.880 ( -1.842 5.695 0.000) 5.986 4.988 ( -0.694 0.195 0.000) 0.721 5.842 ( 0.246 -0.169 0.000) 0.298 7.640 ( 0.197 -0.233 0.000) 0.305 8.514 ( -0.394 -2.561 0.000) 2.591 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 7.607 -11.332 0.000) 13.649 1.373 ( -11.283 -1.583 0.000) 11.393 1.434 ( -2.197 -12.229 0.000) 12.425 1.914 ( -1.049 0.873 0.000) 1.365 1.943 ( -3.719 0.077 0.000) 3.719 2.178 ( -6.962 -3.118 0.000) 7.628 2.370 ( 2.535 -5.417 0.000) 5.981 2.720 ( 0.801 13.591 0.000) 13.615 2.801 ( -0.810 0.940 0.000) 1.241 2.852 ( -2.139 -3.530 0.000) 4.128 3.111 ( 0.947 5.534 0.000) 5.615 3.160 ( -0.002 -0.683 0.000) 0.683 3.183 ( 8.012 2.108 0.000) 8.285 3.289 ( 9.230 2.641 0.000) 9.600 3.583 ( 2.468 1.043 0.000) 2.679 3.706 ( 3.239 -10.102 0.000) 10.609 3.799 ( 0.737 -0.483 0.000) 0.881 4.030 ( -1.857 3.076 0.000) 3.593 4.248 ( -7.002 0.717 0.000) 7.039 4.744 ( -2.693 6.300 0.000) 6.852 4.979 ( -0.368 0.102 0.000) 0.382 5.855 ( 0.321 -0.874 0.000) 0.931 7.647 ( 0.117 -0.279 0.000) 0.303 8.557 ( -0.300 -2.971 0.000) 2.986 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -15.675 8.364 0.000) 17.767 1.552 ( 2.503 -3.950 0.000) 4.676 1.739 ( 4.220 -9.854 0.000) 10.720 1.877 ( -3.271 -2.570 0.000) 4.160 1.956 ( -0.445 -3.847 0.000) 3.873 2.195 ( -2.523 -6.276 0.000) 6.764 2.446 ( 0.211 0.163 0.000) 0.267 2.520 ( 0.310 9.435 0.000) 9.440 2.793 ( -0.307 -0.268 0.000) 0.407 2.909 ( 1.270 -4.475 0.000) 4.652 3.017 ( 0.842 9.231 0.000) 9.270 3.159 ( -3.941 -2.595 0.000) 4.719 3.170 ( -0.016 -0.466 0.000) 0.467 3.422 ( 13.775 1.472 0.000) 13.853 3.571 ( 2.770 4.708 0.000) 5.463 3.847 ( 1.264 -2.813 0.000) 3.084 3.873 ( 3.342 -1.315 0.000) 3.591 3.953 ( -2.925 -0.943 0.000) 3.073 4.129 ( -8.260 1.693 0.000) 8.431 4.627 ( -1.590 3.994 0.000) 4.298 4.976 ( -0.090 -0.158 0.000) 0.182 5.873 ( 0.186 -0.810 0.000) 0.832 7.651 ( 0.035 -0.114 0.000) 0.119 8.604 ( 0.093 -2.766 0.000) 2.768 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -0.000 12.420 0.000) 12.420 1.509 ( -0.000 10.385 0.000) 10.385 1.816 ( -0.000 1.131 0.000) 1.131 1.952 ( 0.000 -7.961 0.000) 7.961 2.007 ( -0.000 2.259 0.000) 2.259 2.315 ( 0.000 -9.014 0.000) 9.014 2.391 ( -0.000 4.647 0.000) 4.647 2.450 ( 0.000 -0.916 0.000) 0.916 2.800 ( 0.000 -0.748 0.000) 0.748 2.839 ( -0.000 5.236 0.000) 5.236 3.058 ( 0.000 -5.981 0.000) 5.981 3.174 ( 0.000 -0.016 0.000) 0.016 3.211 ( 0.000 -6.730 0.000) 6.730 3.496 ( -0.000 5.669 0.000) 5.669 3.520 ( 0.000 -0.761 0.000) 0.761 3.784 ( -0.000 8.354 0.000) 8.354 3.897 ( 0.000 -2.250 0.000) 2.250 4.027 ( -0.000 2.277 0.000) 2.277 4.039 ( 0.000 -5.592 0.000) 5.592 4.575 ( -0.000 1.396 0.000) 1.396 4.981 ( 0.000 -0.511 0.000) 0.511 5.882 ( 0.000 -0.026 0.000) 0.026 7.651 ( -0.000 0.167 0.000) 0.167 8.647 ( 0.000 -2.170 0.000) 2.170 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 11.980 -0.000 0.000) 11.980 1.101 ( 11.078 -0.000 0.000) 11.078 1.435 ( -18.982 0.000 0.000) 18.982 1.936 ( -1.622 0.000 0.000) 1.622 2.026 ( 4.879 -0.000 0.000) 4.879 2.122 ( -8.922 0.000 0.000) 8.922 2.185 ( -9.939 0.000 0.000) 9.939 2.798 ( -0.538 0.000 0.000) 0.538 2.800 ( 1.585 -0.000 0.000) 1.585 3.140 ( 0.952 -0.000 0.000) 0.952 3.143 ( 0.099 -0.000 0.000) 0.099 3.160 ( -8.792 0.000 0.000) 8.792 3.219 ( 16.539 -0.000 0.000) 16.539 3.373 ( 2.100 -0.000 0.000) 2.100 3.470 ( 12.747 -0.000 0.000) 12.747 3.496 ( 2.463 -0.000 0.000) 2.463 3.808 ( -0.817 0.000 0.000) 0.817 4.087 ( -0.556 0.000 0.000) 0.556 4.265 ( -6.200 0.000 0.000) 6.200 4.880 ( -4.933 0.000 0.000) 4.933 4.981 ( -0.593 0.000 0.000) 0.593 5.843 ( 0.162 -0.000 0.000) 0.162 7.641 ( 0.167 -0.000 0.000) 0.167 8.491 ( 0.039 -0.000 0.000) 0.039 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -12.771 1.943 0.000) 12.918 1.254 ( 6.737 -12.455 0.000) 14.160 1.279 ( 6.321 -7.103 0.000) 9.508 1.913 ( -1.964 3.459 0.000) 3.978 1.949 ( -1.806 3.063 0.000) 3.556 2.047 ( -5.501 -2.350 0.000) 5.982 2.241 ( -0.996 -10.637 0.000) 10.683 2.791 ( -0.264 0.131 0.000) 0.295 2.805 ( -0.949 0.223 0.000) 0.975 2.980 ( 0.378 14.453 0.000) 14.458 3.079 ( -3.753 -0.488 0.000) 3.784 3.149 ( 0.015 -0.473 0.000) 0.473 3.373 ( 8.216 4.200 0.000) 9.227 3.479 ( 6.958 3.140 0.000) 7.634 3.542 ( 1.287 -12.245 0.000) 12.312 3.643 ( 7.459 -0.854 0.000) 7.507 3.792 ( -1.258 -0.128 0.000) 1.265 4.063 ( -0.492 2.165 0.000) 2.220 4.175 ( -6.378 0.984 0.000) 6.454 4.787 ( -3.650 3.646 0.000) 5.159 4.975 ( -0.286 0.018 0.000) 0.286 5.848 ( 0.156 -0.351 0.000) 0.384 7.644 ( 0.084 -0.195 0.000) 0.212 8.510 ( -0.039 -2.099 0.000) 2.099 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -0.000 5.499 0.000) 5.499 1.458 ( 0.000 -8.729 0.000) 8.729 1.548 ( 0.000 -16.068 0.000) 16.068 1.827 ( -0.000 1.354 0.000) 1.354 1.932 ( -0.000 0.246 0.000) 0.246 2.075 ( 0.000 -5.066 0.000) 5.066 2.402 ( 0.000 -7.114 0.000) 7.114 2.732 ( -0.000 14.645 0.000) 14.645 2.789 ( 0.000 -0.002 0.000) 0.002 2.805 ( 0.000 -2.942 0.000) 2.942 3.081 ( 0.000 -2.212 0.000) 2.212 3.160 ( 0.000 -0.662 0.000) 0.662 3.258 ( -0.000 12.293 0.000) 12.293 3.531 ( -0.000 0.390 0.000) 0.390 3.662 ( -0.000 3.486 0.000) 3.486 3.751 ( 0.000 -11.281 0.000) 11.281 3.809 ( 0.000 -2.467 0.000) 2.467 4.002 ( -0.000 4.541 0.000) 4.541 4.101 ( -0.000 1.855 0.000) 1.855 4.690 ( -0.000 4.876 0.000) 4.876 4.974 ( 0.000 -0.048 0.000) 0.048 5.859 ( 0.000 -0.881 0.000) 0.881 7.648 ( 0.000 -0.242 0.000) 0.242 8.554 ( 0.000 -3.036 0.000) 3.036 ======================= Grid point 38 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 -0.000 0.000) 0.000 1.189 ( 0.000 -0.000 0.000) 0.000 1.261 ( 0.000 -0.000 0.000) 0.000 1.944 ( 0.000 -0.000 0.000) 0.000 1.989 ( -0.000 0.000 0.000) 0.000 2.017 ( 0.000 -0.000 0.000) 0.000 2.068 ( 0.000 -0.000 0.000) 0.000 2.790 ( 0.000 -0.000 0.000) 0.000 2.806 ( 0.000 -0.000 0.000) 0.000 3.050 ( 0.000 -0.000 0.000) 0.000 3.144 ( 0.000 -0.000 0.000) 0.000 3.152 ( 0.000 -0.000 0.000) 0.000 3.399 ( 0.000 -0.000 0.000) 0.000 3.476 ( 0.000 -0.000 0.000) 0.000 3.531 ( 0.000 -0.000 0.000) 0.000 3.714 ( 0.000 -0.000 0.000) 0.000 3.766 ( 0.000 -0.000 0.000) 0.000 4.079 ( 0.000 -0.000 0.000) 0.000 4.140 ( -0.000 0.000 0.000) 0.000 4.791 ( 0.000 -0.000 0.000) 0.000 4.973 ( 0.000 -0.000 0.000) 0.000 5.846 ( 0.000 -0.000 0.000) 0.000 7.643 ( 0.000 -0.000 0.000) 0.000 8.491 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/105) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 0.000 0.000 16.338) 16.338 0.526 ( 0.000 0.000 27.321) 27.321 0.602 ( 0.000 0.000 30.563) 30.563 1.854 ( 0.000 0.000 -2.236) 2.236 1.976 ( 0.000 0.000 -3.419) 3.419 2.621 ( 0.000 0.000 -9.417) 9.417 2.696 ( 0.000 0.000 -8.314) 8.314 2.812 ( 0.000 0.000 -1.328) 1.328 2.813 ( 0.000 0.000 -5.351) 5.351 2.917 ( 0.000 0.000 -0.248) 0.248 3.066 ( 0.000 0.000 1.100) 1.100 3.077 ( 0.000 0.000 -3.130) 3.130 3.082 ( 0.000 0.000 -0.383) 0.383 3.287 ( 0.000 0.000 1.420) 1.420 3.585 ( 0.000 0.000 0.062) 0.062 3.786 ( 0.000 0.000 8.076) 8.076 3.922 ( 0.000 0.000 -1.729) 1.729 3.994 ( 0.000 0.000 3.257) 3.257 4.195 ( 0.000 0.000 5.005) 5.005 4.417 ( 0.000 0.000 0.151) 0.151 5.022 ( 0.000 0.000 -0.070) 0.070 5.817 ( 0.000 0.000 -2.700) 2.700 7.950 ( 0.000 0.000 1.869) 1.869 8.474 ( 0.000 0.000 -1.739) 1.739 ======================= Grid point 68 (23/105) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 5.522 -8.263 10.573) 14.510 0.572 ( 26.515 -2.846 10.073) 28.507 1.032 ( 4.527 -26.248 23.879) 35.772 1.880 ( -1.849 -1.889 -5.035) 5.686 2.061 ( 7.255 -4.139 -3.401) 9.019 2.486 ( 1.524 10.828 -8.410) 13.795 2.711 ( -7.443 5.387 0.496) 9.201 2.785 ( -3.435 1.623 -2.781) 4.708 2.802 ( -2.038 -4.233 -5.442) 7.189 2.855 ( -0.213 -1.792 -1.883) 2.608 2.936 ( 1.151 8.002 2.646) 8.507 3.096 ( -3.583 -4.232 -6.308) 8.399 3.179 ( -5.353 -6.105 -1.089) 8.192 3.303 ( -1.822 -4.439 0.245) 4.805 3.615 ( -3.136 4.139 2.104) 5.603 3.671 ( -1.700 2.380 1.375) 3.232 3.985 ( 1.200 2.404 -4.443) 5.193 4.049 ( 9.282 0.032 1.484) 9.400 4.229 ( 4.070 -0.297 1.518) 4.354 4.482 ( 5.285 -2.154 0.378) 5.720 5.049 ( -0.701 -2.257 1.416) 2.755 5.818 ( -0.317 -0.494 -2.590) 2.655 7.801 ( -2.537 7.055 9.267) 11.920 8.551 ( -1.886 -5.455 -5.871) 8.233 ======================= Grid point 69 (24/105) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 5.332 -20.369 -7.169) 22.242 0.984 ( 26.288 -5.523 5.664) 27.452 1.494 ( 5.323 -19.714 15.451) 25.607 1.869 ( -1.600 -0.416 -3.774) 4.120 2.259 ( 10.160 -4.038 -3.650) 11.526 2.321 ( -0.198 8.856 -5.647) 10.506 2.542 ( -5.656 4.262 -0.684) 7.115 2.651 ( -6.130 5.705 -1.109) 8.447 2.745 ( -4.127 4.870 0.411) 6.397 2.848 ( -0.820 1.989 1.313) 2.520 2.930 ( -1.800 -5.964 -3.030) 6.928 3.114 ( -0.583 -1.099 -4.534) 4.702 3.221 ( -3.271 -5.255 -3.284) 7.007 3.298 ( -8.398 0.489 -0.474) 8.426 3.512 ( -3.410 -1.529 2.453) 4.470 3.632 ( 5.344 5.512 1.852) 7.897 3.923 ( -4.449 1.340 -6.328) 7.851 4.131 ( 3.636 1.369 1.146) 4.051 4.272 ( 5.699 1.584 1.610) 6.131 4.575 ( 5.776 0.011 0.306) 5.784 5.059 ( -1.317 -0.639 4.414) 4.650 5.827 ( -0.379 -1.093 -2.400) 2.664 7.712 ( -0.692 2.171 6.262) 6.664 8.585 ( -2.048 -2.174 -4.865) 5.708 ======================= Grid point 70 (25/105) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 4.404 -18.343 -10.837) 21.755 1.379 ( 18.960 -6.156 3.418) 20.225 1.718 ( 2.996 0.562 -2.849) 4.173 1.919 ( 1.256 -6.046 2.312) 6.594 2.141 ( -3.695 7.654 -1.070) 8.566 2.372 ( -2.225 3.210 -4.034) 5.614 2.426 ( -2.834 2.977 -2.850) 5.001 2.566 ( -4.254 -6.151 6.628) 9.993 2.636 ( 4.657 4.279 1.174) 6.433 2.825 ( 0.206 0.826 0.973) 1.293 2.974 ( -4.481 -2.206 2.401) 5.542 3.101 ( -3.120 0.842 -4.001) 5.143 3.171 ( -1.239 1.823 -1.463) 2.646 3.248 ( -3.913 -2.606 -1.837) 5.047 3.501 ( 1.076 1.570 -1.336) 2.326 3.670 ( 4.230 -1.397 -3.014) 5.378 3.840 ( -4.976 0.995 -2.836) 5.814 4.103 ( -0.881 2.540 2.091) 3.406 4.326 ( 4.623 0.523 1.293) 4.828 4.620 ( 3.106 1.031 0.705) 3.348 5.047 ( -0.957 0.065 5.383) 5.468 5.843 ( -0.169 -1.020 -2.291) 2.513 7.687 ( -0.141 0.557 3.891) 3.933 8.587 ( -1.188 -0.717 -4.282) 4.501 ======================= Grid point 71 (26/105) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.000 0.000 -8.498) 8.498 1.529 ( -0.000 -0.000 -5.802) 5.802 1.732 ( -0.000 0.000 -4.044) 4.044 1.986 ( -0.000 0.000 0.886) 0.886 2.006 ( 0.000 -0.000 1.647) 1.647 2.296 ( 0.000 0.000 -2.042) 2.042 2.374 ( 0.000 -0.000 -3.424) 3.424 2.633 ( -0.000 -0.000 4.953) 4.953 2.654 ( 0.000 0.000 7.644) 7.644 2.820 ( 0.000 0.000 1.892) 1.892 2.918 ( 0.000 0.000 3.427) 3.427 3.079 ( -0.000 -0.000 -4.536) 4.536 3.171 ( 0.000 -0.000 -0.587) 0.587 3.235 ( 0.000 0.000 -3.737) 3.737 3.500 ( 0.000 -0.000 -2.671) 2.671 3.711 ( 0.000 -0.000 -6.920) 6.920 3.800 ( -0.000 0.000 0.670) 0.670 4.068 ( 0.000 -0.000 3.024) 3.024 4.352 ( 0.000 0.000 0.987) 0.987 4.629 ( 0.000 -0.000 1.000) 1.000 5.039 ( 0.000 -0.000 5.432) 5.432 5.851 ( 0.000 -0.000 -2.273) 2.273 7.683 ( 0.000 -0.000 3.199) 3.199 8.585 ( 0.000 -0.000 -4.148) 4.148 ======================= Grid point 77 (27/105) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 6.676 -0.000 23.711) 24.633 0.652 ( 10.758 -0.000 19.212) 22.020 1.035 ( 31.025 -0.000 9.430) 32.426 1.833 ( -1.398 0.000 -2.968) 3.281 2.148 ( 11.863 -0.000 -3.152) 12.275 2.551 ( -11.030 0.000 -1.554) 11.139 2.626 ( -11.524 0.000 -1.485) 11.620 2.719 ( 5.415 -0.000 -8.338) 9.941 2.809 ( 0.335 -0.000 -2.555) 2.577 2.886 ( -3.406 0.000 -0.390) 3.429 2.926 ( 0.020 -0.000 -3.383) 3.383 3.005 ( -6.883 0.000 -1.185) 6.985 3.118 ( 0.041 -0.000 -1.303) 1.304 3.249 ( 0.793 -0.000 2.242) 2.378 3.542 ( -5.629 0.000 7.769) 9.593 3.756 ( 3.705 -0.000 -1.165) 3.884 3.977 ( -10.014 0.000 -7.014) 12.225 4.109 ( 2.068 -0.000 0.050) 2.068 4.257 ( 6.408 -0.000 4.372) 7.757 4.636 ( 13.844 -0.000 -8.540) 16.266 5.017 ( -0.365 0.000 0.179) 0.407 5.811 ( -0.328 0.000 -2.909) 2.928 7.814 ( -5.759 0.000 9.763) 11.335 8.473 ( -0.066 0.000 -1.813) 1.814 ======================= Grid point 78 (28/105) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 11.511 -4.609 6.786) 14.135 1.040 ( 9.467 -17.188 16.284) 25.499 1.452 ( 25.734 -5.311 7.393) 27.297 1.828 ( -2.405 -1.464 -4.167) 5.029 2.321 ( 9.296 -2.206 -3.221) 10.083 2.359 ( -13.130 3.067 -0.168) 13.484 2.484 ( -9.889 0.325 -0.474) 9.906 2.706 ( 1.705 9.785 -8.511) 13.080 2.770 ( -5.089 1.740 1.367) 5.549 2.831 ( 2.152 -0.539 -0.345) 2.245 2.900 ( -2.009 -0.544 -0.938) 2.283 3.053 ( 1.017 -5.746 -5.432) 7.973 3.129 ( -0.541 -1.680 -2.345) 2.935 3.267 ( 1.038 0.257 -2.068) 2.328 3.466 ( -3.105 2.858 6.119) 7.433 3.764 ( 2.861 3.059 4.088) 5.853 3.847 ( -9.100 -1.532 -6.810) 11.469 4.131 ( -2.071 -1.544 1.092) 2.805 4.333 ( 4.195 -0.145 2.708) 4.996 4.728 ( 8.469 4.793 -5.891) 11.375 5.026 ( -0.908 -1.220 1.510) 2.143 5.810 ( -0.218 -0.450 -2.820) 2.864 7.735 ( -2.045 2.115 7.959) 8.485 8.508 ( -1.170 -3.468 -2.903) 4.671 ======================= Grid point 79 (29/105) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 9.523 -14.556 -6.047) 18.416 1.407 ( 8.513 -12.128 9.589) 17.650 1.772 ( 4.196 -0.435 -0.147) 4.221 1.842 ( 4.722 -5.851 1.526) 7.672 2.119 ( -13.690 3.823 1.260) 14.270 2.355 ( -6.876 1.381 -0.965) 7.079 2.401 ( -4.470 -2.850 1.475) 5.502 2.554 ( 1.712 10.217 -8.321) 13.287 2.735 ( 4.240 -0.163 -2.777) 5.071 2.851 ( 3.347 0.034 2.686) 4.292 2.982 ( 4.329 -3.145 -0.305) 5.360 3.097 ( 2.620 3.898 3.511) 5.864 3.143 ( -1.732 -0.750 -0.618) 1.986 3.234 ( 0.601 2.402 -4.114) 4.802 3.438 ( -4.169 -4.884 -6.916) 9.438 3.759 ( 4.448 2.831 3.172) 6.153 3.785 ( -4.515 -0.926 -2.231) 5.121 4.104 ( -3.093 0.658 1.832) 3.654 4.359 ( 0.047 0.274 1.663) 1.686 4.717 ( 3.299 4.924 -2.170) 6.312 5.028 ( -1.031 -0.651 3.405) 3.616 5.823 ( 0.079 -1.140 -2.524) 2.771 7.696 ( -0.487 0.903 5.009) 5.113 8.543 ( -1.140 -2.498 -3.428) 4.392 ======================= Grid point 80 (30/105) ======================= q-point: ( 0.50 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 6.381 -12.746 -8.961) 16.837 1.585 ( -1.606 2.433 2.147) 3.620 1.640 ( -13.215 1.310 -3.867) 13.831 1.938 ( -1.565 -2.441 2.169) 3.621 2.016 ( -0.068 -1.242 1.610) 2.035 2.262 ( -4.350 -1.246 -2.264) 5.059 2.435 ( 2.479 4.378 -3.941) 6.391 2.452 ( -1.620 -4.384 2.741) 5.419 2.779 ( 0.643 -0.704 -2.295) 2.486 2.924 ( 7.033 5.346 6.883) 11.199 3.018 ( 6.534 2.973 4.123) 8.278 3.055 ( 3.061 0.524 -0.140) 3.109 3.143 ( -0.961 -0.701 -2.603) 2.862 3.254 ( 1.815 -1.097 -1.970) 2.895 3.455 ( -2.667 -1.755 -7.257) 7.928 3.734 ( 0.127 1.557 -5.157) 5.388 3.817 ( 3.855 -1.022 2.404) 4.657 4.053 ( -2.445 0.345 2.691) 3.652 4.326 ( -4.512 0.402 1.103) 4.662 4.659 ( -0.534 3.609 -0.221) 3.655 5.030 ( -0.369 -0.770 4.654) 4.732 5.844 ( 0.266 -0.956 -2.331) 2.533 7.684 ( -0.102 0.261 3.461) 3.472 8.568 ( -0.297 -1.698 -3.811) 4.183 ======================= Grid point 81 (31/105) ======================= q-point: (-0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -22.135 8.023 5.439) 24.164 1.411 ( -0.531 12.197 -8.999) 15.167 1.660 ( 3.070 -5.885 -10.281) 12.238 1.974 ( 0.642 -0.166 -0.008) 0.663 2.024 ( -3.408 -3.853 1.364) 5.322 2.319 ( 0.426 -7.353 -1.129) 7.452 2.411 ( -2.419 1.900 -2.671) 4.074 2.492 ( -0.533 -3.874 2.227) 4.500 2.789 ( 1.974 2.386 1.105) 3.288 2.827 ( 3.728 8.053 7.451) 11.587 3.049 ( -1.343 -1.102 -3.654) 4.046 3.135 ( -0.183 0.304 -3.923) 3.939 3.214 ( 16.695 -0.624 2.032) 16.829 3.300 ( -0.040 -4.286 2.141) 4.791 3.440 ( 0.172 1.429 -1.268) 1.918 3.697 ( -0.829 3.617 -7.068) 7.983 3.884 ( 4.542 -0.900 -0.804) 4.700 4.051 ( -1.624 -2.658 1.990) 3.696 4.236 ( -8.530 0.228 1.444) 8.654 4.597 ( -2.118 1.578 0.222) 2.651 5.046 ( 0.432 -1.064 5.867) 5.979 5.856 ( 0.314 0.080 -2.245) 2.268 7.683 ( -0.007 -0.128 3.184) 3.186 8.593 ( 0.556 -1.149 -4.308) 4.493 ======================= Grid point 82 (32/105) ======================= q-point: (-0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -19.733 10.049 9.039) 23.918 1.102 ( -1.199 21.392 -11.353) 24.247 1.717 ( 1.222 5.689 0.926) 5.893 1.919 ( 0.690 5.301 1.084) 5.454 2.103 ( -3.119 -8.464 -2.349) 9.321 2.285 ( -4.996 4.912 -4.886) 8.541 2.474 ( 1.003 -9.434 -0.364) 9.494 2.564 ( 1.065 -3.848 5.141) 6.509 2.796 ( 5.912 -0.921 -0.483) 6.003 2.824 ( 0.480 -1.380 0.476) 1.536 3.027 ( 0.039 2.836 -6.214) 6.831 3.126 ( -0.190 0.467 -4.601) 4.628 3.354 ( 3.907 1.816 -1.739) 4.646 3.373 ( 2.023 -1.451 -0.033) 2.489 3.506 ( 8.095 -4.264 5.735) 10.798 3.602 ( -0.242 4.665 -3.086) 5.598 3.949 ( 2.727 -0.560 -2.149) 3.517 4.041 ( -6.724 -0.448 0.441) 6.753 4.147 ( -6.150 -2.672 2.293) 7.086 4.555 ( -1.349 1.009 -0.358) 1.723 5.071 ( 0.680 -0.803 6.564) 6.648 5.850 ( 0.289 0.966 -2.336) 2.544 7.691 ( 0.079 -0.911 4.231) 4.328 8.617 ( 0.856 -0.405 -5.079) 5.166 ======================= Grid point 83 (33/105) ======================= q-point: (-0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -0.000 9.824 13.624) 16.796 0.709 ( -0.000 23.264 -7.313) 24.386 1.449 ( -0.000 23.862 16.589) 29.062 1.898 ( 0.000 -0.625 -3.992) 4.041 2.097 ( -0.000 4.904 -2.830) 5.662 2.298 ( 0.000 -9.285 -6.865) 11.547 2.650 ( 0.000 -9.921 -0.255) 9.924 2.658 ( 0.000 -6.514 3.246) 7.278 2.850 ( 0.000 -2.339 1.126) 2.596 2.879 ( 0.000 -0.459 -5.539) 5.558 2.952 ( -0.000 6.185 -8.099) 10.190 3.122 ( 0.000 -0.264 -4.810) 4.817 3.343 ( -0.000 1.448 -3.536) 3.821 3.373 ( -0.000 5.515 -4.123) 6.885 3.518 ( 0.000 -1.686 1.629) 2.344 3.701 ( 0.000 -4.715 6.703) 8.195 3.935 ( -0.000 1.103 -3.630) 3.794 3.991 ( 0.000 -0.155 4.239) 4.241 4.159 ( 0.000 -2.950 1.352) 3.245 4.519 ( -0.000 2.712 -0.550) 2.767 5.080 ( -0.000 0.554 5.082) 5.112 5.834 ( -0.000 1.071 -2.532) 2.749 7.723 ( 0.000 -3.250 6.892) 7.620 8.619 ( -0.000 1.287 -6.457) 6.584 ======================= Grid point 86 (34/105) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 11.650 -0.000 16.681) 20.346 0.936 ( 11.748 -0.000 14.877) 18.957 1.727 ( 20.760 -0.000 2.432) 20.902 1.772 ( -4.488 0.000 -3.008) 5.403 2.178 ( -16.953 0.000 2.695) 17.166 2.360 ( -9.314 0.000 -0.611) 9.334 2.381 ( 0.119 -0.000 -1.662) 1.667 2.778 ( -0.151 0.000 2.228) 2.233 2.795 ( -2.340 0.000 -0.627) 2.423 2.870 ( 7.523 -0.000 1.174) 7.615 2.949 ( 7.772 -0.000 -14.183) 16.173 2.973 ( 1.677 -0.000 -9.671) 9.815 3.118 ( 0.142 -0.000 -2.357) 2.361 3.269 ( -0.151 0.000 -1.675) 1.682 3.542 ( 2.932 -0.000 8.304) 8.806 3.638 ( -12.693 0.000 2.152) 12.874 3.829 ( 2.151 -0.000 1.800) 2.804 4.095 ( -1.596 0.000 -0.441) 1.656 4.367 ( 0.648 -0.000 2.397) 2.483 4.849 ( 2.964 -0.000 -7.865) 8.405 5.006 ( -0.441 0.000 0.881) 0.986 5.804 ( -0.138 0.000 -3.459) 3.462 7.725 ( -1.863 0.000 7.603) 7.828 8.471 ( -0.032 0.000 -1.953) 1.953 ======================= Grid point 87 (35/105) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 12.398 -2.445 4.341) 13.361 1.266 ( 8.852 -14.883 14.744) 22.743 1.683 ( -12.807 -0.386 0.261) 12.815 1.905 ( 5.502 0.896 0.657) 5.613 2.004 ( -7.347 -0.415 0.993) 7.425 2.257 ( -8.679 0.347 1.021) 8.745 2.328 ( -4.063 -1.509 0.840) 4.415 2.732 ( 1.833 4.290 -4.899) 6.765 2.827 ( -0.094 4.766 -5.091) 6.974 2.844 ( 2.361 1.048 -1.832) 3.167 3.028 ( 13.407 -1.165 0.333) 13.461 3.119 ( -0.097 -0.860 -3.236) 3.350 3.189 ( 7.615 -5.005 -7.621) 11.879 3.278 ( -6.690 -4.933 -5.675) 10.064 3.376 ( 3.261 10.874 6.174) 12.923 3.688 ( -1.324 -5.628 3.343) 6.678 3.838 ( 2.103 1.590 4.242) 4.994 4.073 ( -2.112 0.204 -0.520) 2.185 4.344 ( -3.623 0.535 1.859) 4.107 4.819 ( -0.871 4.161 -5.266) 6.768 5.006 ( -0.608 -0.534 1.850) 2.019 5.809 ( 0.102 -0.654 -3.278) 3.344 7.702 ( -0.731 0.617 5.749) 5.828 8.491 ( -0.316 -2.145 -2.385) 3.223 ======================= Grid point 88 (36/105) ======================= q-point: ( 0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 9.209 -9.856 -4.785) 14.312 1.447 ( -18.640 3.430 4.967) 19.593 1.573 ( 5.305 -9.247 7.526) 13.049 1.896 ( -1.035 -0.170 -0.714) 1.269 1.968 ( -3.487 -0.871 2.358) 4.299 2.151 ( -7.394 -2.172 -1.623) 7.875 2.388 ( 1.846 -4.092 1.029) 4.606 2.616 ( 2.290 10.928 -7.268) 13.322 2.774 ( -0.301 0.502 -2.570) 2.636 2.889 ( -2.484 -4.229 1.803) 5.225 3.124 ( -0.409 -0.752 -3.070) 3.187 3.154 ( -4.648 0.865 1.400) 4.931 3.208 ( 13.214 2.301 1.170) 13.463 3.327 ( 8.062 6.741 3.865) 11.197 3.413 ( 5.636 -5.112 -10.315) 12.819 3.740 ( 0.448 -1.359 -2.064) 2.511 3.850 ( 2.491 -0.190 5.431) 5.978 4.034 ( -2.050 1.136 0.705) 2.447 4.261 ( -7.294 1.006 1.227) 7.465 4.715 ( -2.772 4.849 -2.731) 6.218 5.011 ( -0.324 -0.817 3.197) 3.315 5.828 ( 0.262 -1.265 -2.744) 3.033 7.688 ( -0.187 0.397 4.087) 4.111 8.527 ( -0.231 -2.513 -3.027) 3.941 ======================= Grid point 89 (37/105) ======================= q-point: (-0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -13.672 8.301 8.103) 17.930 1.472 ( 3.750 -7.161 -6.628) 10.453 1.662 ( 1.831 1.736 -8.318) 8.692 1.895 ( -2.839 -2.916 2.379) 4.714 1.985 ( -0.052 -2.819 2.675) 3.887 2.169 ( -2.656 -7.050 -1.871) 7.762 2.426 ( -0.582 1.224 -2.178) 2.565 2.496 ( 1.368 4.235 -1.401) 4.666 2.776 ( -0.240 -0.956 -1.683) 1.950 2.949 ( -1.026 -5.959 1.472) 6.224 3.094 ( 3.224 9.185 6.008) 11.439 3.131 ( -0.130 -0.198 -3.980) 3.987 3.186 ( -4.129 -0.421 3.356) 5.337 3.428 ( 13.547 0.754 0.583) 13.581 3.510 ( 3.841 1.001 -4.204) 5.782 3.744 ( 0.542 1.947 -6.643) 6.944 3.908 ( 2.534 -2.467 0.865) 3.641 3.999 ( -1.612 0.035 3.238) 3.618 4.138 ( -8.323 1.332 1.104) 8.501 4.612 ( -2.086 3.295 -1.312) 4.115 5.027 ( 0.052 -1.343 4.777) 4.963 5.851 ( 0.195 -0.970 -2.329) 2.530 7.683 ( -0.035 0.144 3.179) 3.182 8.567 ( 0.090 -2.310 -3.745) 4.402 ======================= Grid point 90 (38/105) ======================= q-point: (-0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -0.000 11.688 10.047) 15.413 1.407 ( -0.000 14.462 -9.471) 17.287 1.719 ( 0.000 -4.373 -8.736) 9.770 1.954 ( 0.000 -6.575 0.227) 6.579 1.998 ( -0.000 1.719 0.075) 1.720 2.278 ( 0.000 -5.682 -3.030) 6.439 2.375 ( -0.000 1.270 -1.577) 2.025 2.516 ( 0.000 -3.465 3.973) 5.272 2.795 ( 0.000 -1.333 -0.663) 1.489 2.911 ( -0.000 10.356 7.231) 12.631 3.026 ( 0.000 -2.626 -4.004) 4.788 3.131 ( -0.000 0.226 -4.480) 4.485 3.245 ( 0.000 -7.263 3.137) 7.911 3.475 ( -0.000 4.619 -1.430) 4.835 3.548 ( 0.000 -2.063 3.119) 3.740 3.684 ( -0.000 5.154 -6.819) 8.548 3.968 ( 0.000 -0.973 -5.035) 5.128 3.982 ( 0.000 -0.141 5.361) 5.362 4.066 ( 0.000 -1.035 2.174) 2.408 4.562 ( -0.000 1.244 -0.988) 1.589 5.053 ( 0.000 -1.542 6.315) 6.500 5.861 ( -0.000 0.030 -2.222) 2.222 7.682 ( 0.000 -0.183 3.169) 3.174 8.602 ( 0.000 -1.687 -4.475) 4.782 ======================= Grid point 95 (39/105) ======================= q-point: ( 0.38 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 10.359 -0.000 11.607) 15.557 1.212 ( 9.515 -0.000 10.666) 14.294 1.496 ( -15.671 0.000 5.833) 16.721 1.918 ( -2.871 0.000 -1.560) 3.267 1.961 ( -1.473 0.000 -3.564) 3.856 2.201 ( -9.482 0.000 1.632) 9.621 2.212 ( -1.503 0.000 5.855) 6.045 2.781 ( -0.251 0.000 -1.756) 1.774 2.789 ( 0.477 -0.000 -1.034) 1.139 3.011 ( 1.414 -0.000 -9.019) 9.130 3.088 ( -0.022 0.000 -7.029) 7.029 3.145 ( -1.999 0.000 -5.133) 5.509 3.179 ( -0.600 0.000 -6.886) 6.912 3.232 ( 16.496 -0.000 -0.064) 16.496 3.573 ( 8.134 -0.000 3.019) 8.676 3.612 ( 1.852 -0.000 8.431) 8.632 3.868 ( 0.657 -0.000 5.716) 5.753 4.058 ( -0.999 0.000 -2.164) 2.384 4.285 ( -6.478 0.000 1.717) 6.702 4.818 ( -4.259 0.000 -5.715) 7.128 4.997 ( -0.263 0.000 1.719) 1.739 5.804 ( 0.093 -0.000 -3.831) 3.832 7.699 ( -0.501 0.000 5.545) 5.567 8.471 ( 0.020 -0.000 -2.041) 2.041 ======================= Grid point 96 (40/105) ======================= q-point: ( 0.50 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 6.720 -1.751 2.782) 7.481 1.305 ( -10.878 2.220 8.685) 14.096 1.455 ( 4.945 -11.595 11.457) 17.034 1.896 ( -0.376 0.997 -1.965) 2.235 1.922 ( -2.881 0.059 -1.762) 3.378 2.048 ( -6.327 1.506 1.396) 6.652 2.301 ( 0.015 -7.721 4.327) 8.851 2.763 ( 0.580 1.494 -2.770) 3.200 2.804 ( -0.788 -0.889 -0.394) 1.252 2.873 ( -0.159 11.547 -7.866) 13.972 3.072 ( -3.557 -0.926 -0.767) 3.754 3.120 ( -0.431 -0.281 -2.972) 3.016 3.305 ( 2.226 -6.827 -13.192) 15.020 3.424 ( 11.838 -0.763 -0.962) 11.901 3.558 ( 4.317 5.717 7.822) 10.607 3.726 ( 4.240 -2.397 0.832) 4.941 3.865 ( -0.245 0.109 7.345) 7.350 4.042 ( -0.026 1.172 -1.648) 2.022 4.187 ( -6.955 1.227 1.271) 7.176 4.739 ( -3.556 2.816 -4.672) 6.512 4.998 ( -0.131 -0.387 2.312) 2.347 5.812 ( 0.114 -0.817 -3.526) 3.621 7.692 ( -0.161 0.290 4.699) 4.711 8.487 ( -0.032 -1.797 -2.323) 2.937 ======================= Grid point 97 (41/105) ======================= q-point: (-0.38 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -0.000 5.735 9.512) 11.107 1.356 ( 0.000 -8.381 -4.571) 9.547 1.651 ( 0.000 -6.338 3.550) 7.264 1.859 ( -0.000 1.037 3.258) 3.419 1.922 ( 0.000 -2.531 0.701) 2.626 2.045 ( 0.000 -4.933 -2.085) 5.356 2.412 ( 0.000 -3.909 0.037) 3.909 2.651 ( -0.000 12.171 -6.296) 13.703 2.762 ( 0.000 -0.375 -2.129) 2.162 2.840 ( 0.000 -4.340 2.690) 5.106 3.080 ( 0.000 -2.608 0.132) 2.611 3.125 ( 0.000 -0.410 -3.656) 3.678 3.327 ( -0.000 7.508 0.068) 7.508 3.522 ( 0.000 -0.292 -0.971) 1.014 3.533 ( 0.000 -0.758 -2.006) 2.145 3.768 ( -0.000 0.139 -3.499) 3.502 3.878 ( 0.000 -1.838 6.297) 6.560 4.016 ( -0.000 1.979 0.896) 2.172 4.104 ( -0.000 1.869 0.651) 1.979 4.658 ( -0.000 3.874 -3.069) 4.943 5.008 ( 0.000 -0.925 3.343) 3.469 5.832 ( 0.000 -1.324 -2.813) 3.109 7.686 ( -0.000 0.289 3.777) 3.788 8.525 ( 0.000 -2.578 -2.970) 3.933 ======================= Grid point 105 (42/105) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -0.000 0.000 10.202) 10.202 1.288 ( 0.000 -0.000 9.783) 9.783 1.350 ( 0.000 -0.000 8.626) 8.626 1.895 ( 0.000 -0.000 -4.300) 4.300 1.911 ( 0.000 -0.000 -3.049) 3.049 2.042 ( 0.000 -0.000 2.563) 2.563 2.204 ( 0.000 -0.000 8.323) 8.323 2.777 ( 0.000 -0.000 -1.438) 1.438 2.787 ( 0.000 -0.000 -1.594) 1.594 3.030 ( -0.000 0.000 -8.977) 8.977 3.042 ( 0.000 -0.000 -0.722) 0.722 3.114 ( 0.000 -0.000 -3.297) 3.297 3.206 ( -0.000 0.000 -15.101) 15.101 3.512 ( 0.000 -0.000 -1.912) 1.912 3.611 ( -0.000 0.000 9.680) 9.680 3.762 ( 0.000 -0.000 -0.367) 0.367 3.853 ( 0.000 -0.000 9.524) 9.524 4.058 ( 0.000 -0.000 -2.230) 2.230 4.148 ( -0.000 0.000 1.337) 1.337 4.736 ( -0.000 0.000 -5.354) 5.354 4.994 ( -0.000 0.000 2.095) 2.095 5.806 ( 0.000 -0.000 -3.946) 3.946 7.693 ( 0.000 -0.000 4.946) 4.946 8.472 ( 0.000 -0.000 -2.063) 2.063 ======================= Grid point 134 (43/105) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 0.000 16.250) 16.250 1.036 ( 0.000 0.000 26.039) 26.039 1.141 ( 0.000 0.000 25.173) 25.173 1.802 ( 0.000 0.000 -2.853) 2.853 1.876 ( 0.000 0.000 -7.031) 7.031 2.408 ( 0.000 0.000 -11.826) 11.826 2.483 ( 0.000 0.000 -12.659) 12.659 2.689 ( 0.000 0.000 -7.340) 7.340 2.801 ( 0.000 0.000 0.333) 0.333 2.918 ( 0.000 0.000 0.416) 0.416 2.997 ( 0.000 0.000 -4.731) 4.731 3.059 ( 0.000 0.000 -1.991) 1.991 3.119 ( 0.000 0.000 4.004) 4.004 3.313 ( 0.000 0.000 1.225) 1.225 3.565 ( 0.000 0.000 -2.259) 2.259 3.895 ( 0.000 0.000 -1.452) 1.452 3.953 ( 0.000 0.000 8.634) 8.634 4.076 ( 0.000 0.000 4.834) 4.834 4.262 ( 0.000 0.000 1.073) 1.073 4.414 ( 0.000 0.000 -0.723) 0.723 5.052 ( 0.000 0.000 3.977) 3.977 5.745 ( 0.000 0.000 -4.696) 4.696 8.000 ( 0.000 0.000 3.394) 3.394 8.425 ( 0.000 0.000 -3.259) 3.259 ======================= Grid point 135 (44/105) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 9.906 0.736 16.605) 19.349 0.850 ( 10.789 6.791 20.314) 23.983 1.460 ( 2.687 -19.013 19.855) 27.621 1.788 ( -1.788 -0.368 -4.471) 4.830 1.965 ( 7.571 -3.992 -6.590) 10.801 2.302 ( 1.875 8.552 -9.914) 13.227 2.600 ( -0.285 -7.817 -12.383) 14.647 2.685 ( -3.748 -1.854 -5.169) 6.649 2.739 ( -4.265 5.150 0.261) 6.692 2.849 ( -0.307 3.512 0.191) 3.530 2.976 ( 2.044 5.157 0.444) 5.565 2.991 ( -2.472 -0.015 -3.730) 4.474 3.185 ( -5.177 -4.880 1.332) 7.238 3.310 ( -1.365 -2.037 0.799) 2.579 3.574 ( 3.070 2.294 -3.477) 5.175 3.753 ( -10.780 1.309 3.149) 11.307 3.993 ( -0.419 4.063 3.378) 5.300 4.096 ( 4.761 -1.166 3.045) 5.770 4.263 ( 3.665 1.356 1.528) 4.196 4.478 ( 5.090 -2.046 -1.198) 5.615 5.094 ( -0.531 -4.337 4.065) 5.968 5.749 ( -0.340 -0.756 -4.574) 4.649 7.934 ( -1.506 5.096 5.645) 7.753 8.452 ( -0.441 -2.469 -4.924) 5.525 ======================= Grid point 136 (45/105) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 4.885 -4.751 9.520) 11.708 1.135 ( 21.599 -5.258 9.781) 24.287 1.669 ( -0.008 0.031 -1.271) 1.271 1.843 ( 1.090 -9.104 4.936) 10.413 2.164 ( 9.593 -5.027 -6.314) 12.537 2.199 ( 2.897 6.761 -6.145) 9.585 2.533 ( -8.119 5.277 0.309) 9.688 2.652 ( -6.130 -3.344 0.861) 7.036 2.735 ( 2.616 -0.382 -4.845) 5.519 2.820 ( 0.094 -0.096 -4.743) 4.745 2.885 ( -0.161 4.257 2.009) 4.710 3.002 ( -0.163 -1.658 -5.892) 6.123 3.173 ( -7.012 -3.856 -0.597) 8.025 3.306 ( -5.804 -1.620 0.530) 6.049 3.537 ( -2.579 2.275 -1.914) 3.936 3.644 ( -0.750 2.804 0.638) 2.972 3.897 ( -3.305 2.631 2.983) 5.172 4.148 ( 2.117 0.769 0.524) 2.313 4.308 ( 6.238 1.118 2.554) 6.833 4.571 ( 5.464 -0.670 -1.015) 5.598 5.148 ( -1.613 -3.152 5.057) 6.173 5.761 ( -0.425 -1.289 -4.417) 4.621 7.838 ( -1.035 3.899 6.606) 7.741 8.476 ( -0.895 -1.350 -6.254) 6.461 ======================= Grid point 137 (46/105) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 5.058 -12.346 -3.296) 13.743 1.449 ( 9.149 -2.128 1.962) 9.596 1.615 ( 6.531 3.869 -4.119) 8.636 1.964 ( 1.802 -2.034 1.643) 3.176 2.137 ( 0.832 3.398 0.975) 3.632 2.295 ( -1.562 0.892 -3.954) 4.344 2.378 ( -1.894 2.158 -2.190) 3.611 2.660 ( 0.710 4.777 1.722) 5.127 2.688 ( -4.878 -7.301 4.094) 9.688 2.853 ( 1.303 -1.032 2.018) 2.614 2.907 ( 2.406 -3.137 -8.951) 9.786 3.035 ( 1.769 -1.267 -4.685) 5.166 3.117 ( -5.497 1.432 -1.516) 5.879 3.236 ( -7.599 -0.609 -0.401) 7.634 3.480 ( -3.992 -1.305 -1.176) 4.362 3.604 ( 2.754 4.150 -2.999) 5.814 3.846 ( -0.876 0.475 3.696) 3.828 4.139 ( -0.015 1.299 1.603) 2.063 4.362 ( 4.145 0.623 2.566) 4.914 4.629 ( 3.110 0.202 -0.098) 3.118 5.160 ( -1.480 -0.974 6.033) 6.288 5.778 ( -0.252 -1.070 -4.453) 4.587 7.783 ( -0.386 1.756 5.856) 6.126 8.479 ( -0.668 -0.386 -6.708) 6.752 ======================= Grid point 138 (47/105) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 0.000 -8.508) 8.508 1.365 ( 0.000 -0.000 -8.392) 8.392 1.740 ( -0.000 0.000 3.197) 3.197 2.021 ( -0.000 0.000 2.832) 2.832 2.046 ( 0.000 -0.000 2.229) 2.229 2.271 ( 0.000 -0.000 -0.421) 0.421 2.323 ( -0.000 0.000 -1.586) 1.586 2.667 ( -0.000 -0.000 -1.534) 1.534 2.706 ( 0.000 0.000 -0.732) 0.732 2.896 ( 0.000 -0.000 3.802) 3.802 2.952 ( 0.000 0.000 -7.117) 7.117 3.024 ( 0.000 0.000 4.327) 4.327 3.131 ( 0.000 -0.000 -6.211) 6.211 3.133 ( -0.000 0.000 -3.853) 3.853 3.475 ( 0.000 0.000 0.471) 0.471 3.580 ( 0.000 -0.000 -5.642) 5.642 3.841 ( 0.000 0.000 4.291) 4.291 4.124 ( 0.000 -0.000 2.784) 2.784 4.384 ( 0.000 0.000 2.345) 2.345 4.646 ( 0.000 -0.000 0.439) 0.439 5.156 ( 0.000 -0.000 6.301) 6.301 5.786 ( 0.000 -0.000 -4.524) 4.524 7.766 ( 0.000 -0.000 5.421) 5.421 8.477 ( 0.000 -0.000 -6.822) 6.822 ======================= Grid point 144 (48/105) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 15.705 -0.000 12.984) 20.377 1.077 ( 3.627 -0.000 24.894) 25.157 1.317 ( 16.087 -0.000 18.126) 24.235 1.760 ( -2.212 0.000 -4.308) 4.843 2.060 ( 12.059 -0.000 -5.924) 13.436 2.464 ( 3.074 -0.000 -12.164) 12.546 2.468 ( -2.838 0.000 -7.873) 8.369 2.606 ( -5.534 0.000 -3.933) 6.789 2.740 ( -3.508 0.000 -1.932) 4.005 2.872 ( -4.974 0.000 -2.927) 5.771 2.892 ( -0.449 0.000 0.311) 0.546 3.052 ( -7.642 0.000 4.210) 8.725 3.092 ( 0.163 -0.000 -1.281) 1.291 3.258 ( -2.468 0.000 -0.486) 2.515 3.644 ( 2.783 -0.000 -7.377) 7.885 3.657 ( -5.269 0.000 3.814) 6.505 3.981 ( -6.005 0.000 3.787) 7.099 4.128 ( 1.521 -0.000 0.928) 1.782 4.328 ( 5.584 -0.000 2.845) 6.267 4.558 ( 8.722 -0.000 -1.720) 8.890 5.050 ( -0.136 0.000 3.908) 3.910 5.736 ( -0.612 0.000 -4.813) 4.852 7.950 ( -3.300 0.000 5.584) 6.486 8.422 ( -0.211 0.000 -3.397) 3.403 ======================= Grid point 145 (49/105) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 7.996 9.069 18.862) 22.405 1.297 ( 13.979 -6.612 11.017) 18.987 1.652 ( 13.062 -8.081 10.243) 18.462 1.741 ( -1.104 -2.497 -2.726) 3.858 2.232 ( 10.667 -1.961 -5.919) 12.356 2.334 ( -3.618 5.933 -3.624) 7.837 2.464 ( -7.663 -0.611 -1.229) 7.785 2.556 ( -3.950 2.700 -4.758) 6.748 2.749 ( 5.438 -3.505 -8.349) 10.562 2.815 ( -4.265 1.716 0.457) 4.620 2.900 ( -5.099 1.392 2.227) 5.736 2.947 ( -1.387 -3.633 -3.145) 5.001 3.095 ( -0.805 -1.067 -0.887) 1.605 3.236 ( -1.904 0.099 -1.892) 2.686 3.548 ( -4.437 5.538 0.215) 7.099 3.677 ( 0.631 -0.563 -4.696) 4.772 3.903 ( -1.676 1.935 5.576) 6.135 4.142 ( -1.687 -1.449 -0.333) 2.248 4.386 ( 3.879 0.571 2.922) 4.890 4.651 ( 6.195 0.793 -2.627) 6.776 5.076 ( -0.732 -2.863 4.147) 5.092 5.736 ( -0.573 -0.936 -4.831) 4.954 7.879 ( -2.416 3.031 6.879) 7.897 8.437 ( -0.587 -1.722 -4.416) 4.776 ======================= Grid point 146 (50/105) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 9.071 -2.241 7.193) 11.792 1.515 ( 5.132 -1.415 0.908) 5.401 1.717 ( 3.598 -0.410 -1.132) 3.794 1.944 ( 6.007 -5.786 5.724) 10.116 2.153 ( -10.289 4.597 2.533) 11.550 2.320 ( -0.171 1.221 -3.334) 3.555 2.403 ( 0.118 3.456 -2.737) 4.410 2.483 ( -5.371 -3.771 2.279) 6.948 2.697 ( -2.587 1.193 -0.648) 2.922 2.884 ( 1.029 -1.029 -2.092) 2.549 2.913 ( 9.302 -2.260 -4.712) 10.669 3.035 ( 3.505 -4.447 -7.699) 9.557 3.103 ( -2.265 -1.466 -1.556) 3.114 3.203 ( 2.016 3.964 -1.060) 4.572 3.398 ( -7.056 1.513 0.974) 7.282 3.676 ( 0.508 1.733 -4.514) 4.862 3.877 ( 1.989 1.948 5.405) 6.080 4.130 ( -2.515 -0.440 0.753) 2.662 4.399 ( -0.114 0.807 2.622) 2.745 4.680 ( 2.040 1.719 -1.724) 3.176 5.109 ( -1.202 -2.508 5.077) 5.789 5.753 ( -0.179 -1.560 -4.750) 5.003 7.810 ( -1.061 2.389 6.515) 7.020 8.455 ( -0.631 -1.344 -5.545) 5.740 ======================= Grid point 147 (51/105) ======================= q-point: ( 0.50 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 7.637 -8.140 -3.299) 11.639 1.458 ( -1.541 7.611 -9.061) 11.933 1.704 ( -9.951 4.329 5.923) 12.363 1.994 ( -3.081 0.261 3.164) 4.424 2.061 ( 2.303 -2.070 3.080) 4.368 2.243 ( -4.875 0.350 0.461) 4.909 2.370 ( 4.027 1.993 -2.606) 5.194 2.501 ( -6.938 -4.880 1.642) 8.640 2.717 ( 1.114 -2.142 -4.129) 4.783 2.924 ( 0.620 -1.330 -6.443) 6.608 3.039 ( 9.424 2.606 1.428) 9.882 3.073 ( -2.027 -0.324 -4.556) 4.997 3.127 ( 3.307 2.747 -2.245) 4.850 3.209 ( 10.882 0.722 -0.029) 10.906 3.370 ( -3.680 -5.809 0.590) 6.902 3.632 ( -0.200 3.509 -4.816) 5.962 3.875 ( 2.349 1.799 4.058) 5.022 4.104 ( -2.284 -0.537 2.496) 3.426 4.358 ( -4.483 0.493 2.415) 5.116 4.653 ( -1.352 1.693 -0.496) 2.223 5.135 ( -0.418 -2.005 5.951) 6.294 5.778 ( 0.207 -1.184 -4.653) 4.806 7.773 ( -0.354 1.034 5.654) 5.758 8.468 ( -0.154 -0.915 -6.374) 6.441 ======================= Grid point 148 (52/105) ======================= q-point: (-0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -1.547 12.970 -7.985) 15.309 1.385 ( -14.184 8.883 8.066) 18.578 1.471 ( 1.715 -8.431 -7.849) 11.646 1.974 ( 0.141 0.469 0.107) 0.501 2.064 ( -4.230 -0.713 2.965) 5.214 2.301 ( 3.414 -6.683 -0.156) 7.506 2.337 ( -5.792 3.318 -4.927) 8.297 2.533 ( 0.374 -6.120 2.330) 6.559 2.762 ( 0.424 -2.108 -2.977) 3.672 2.923 ( -0.982 1.320 -8.462) 8.621 2.975 ( 2.053 8.703 0.852) 8.983 3.041 ( -0.709 2.248 -2.707) 3.589 3.238 ( 11.682 0.318 0.309) 11.690 3.338 ( 7.742 -0.925 1.123) 7.878 3.465 ( 2.570 -6.022 4.027) 7.687 3.568 ( -0.445 3.178 -5.601) 6.455 3.873 ( 1.695 1.169 1.112) 2.340 4.098 ( -2.015 -1.631 2.454) 3.570 4.277 ( -7.650 -0.322 2.930) 8.198 4.599 ( -3.205 1.226 -0.273) 3.442 5.168 ( 0.757 -1.602 6.431) 6.671 5.792 ( 0.362 0.005 -4.464) 4.478 7.766 ( -0.031 -0.475 5.401) 5.422 8.483 ( 0.352 -0.651 -6.981) 7.020 ======================= Grid point 149 (53/105) ======================= q-point: (-0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -1.374 14.768 -1.841) 14.946 1.027 ( -13.720 10.088 12.428) 21.082 1.636 ( 2.142 -5.405 -7.755) 9.692 1.958 ( 0.831 4.030 2.111) 4.625 2.056 ( -2.784 -4.838 -1.843) 5.878 2.170 ( -6.093 6.118 -6.951) 11.084 2.481 ( 3.049 -9.101 1.392) 9.699 2.644 ( 0.307 -5.222 2.473) 5.786 2.801 ( 1.529 -0.611 -2.569) 3.051 2.845 ( 0.826 7.310 -0.525) 7.376 2.863 ( -1.032 3.333 -6.724) 7.575 3.017 ( -0.048 0.535 -5.076) 5.104 3.330 ( 5.255 1.569 -0.650) 5.522 3.391 ( 2.963 2.352 2.245) 4.399 3.523 ( -0.767 1.285 -3.465) 3.774 3.646 ( 9.829 -5.371 5.528) 12.491 3.886 ( -0.614 -1.372 -1.722) 2.286 4.091 ( -2.770 -0.995 3.061) 4.246 4.200 ( -6.407 -1.735 3.367) 7.443 4.538 ( -2.793 1.331 -1.590) 3.478 5.195 ( 0.958 0.193 6.138) 6.215 5.787 ( 0.276 1.045 -4.312) 4.446 7.790 ( 0.175 -2.442 5.960) 6.443 8.495 ( 0.452 -0.064 -7.248) 7.263 ======================= Grid point 150 (54/105) ======================= q-point: (-0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -0.000 5.656 11.199) 12.546 0.764 ( -0.000 8.305 16.084) 18.101 1.676 ( -0.000 4.367 2.925) 5.257 1.847 ( -0.000 7.516 2.565) 7.941 2.009 ( -0.000 6.543 -6.648) 9.328 2.154 ( 0.000 -7.447 -7.049) 10.254 2.652 ( 0.000 -7.071 -0.085) 7.071 2.723 ( 0.000 -3.235 3.483) 4.754 2.744 ( -0.000 5.500 -12.016) 13.215 2.777 ( -0.000 0.767 -5.046) 5.104 2.871 ( 0.000 -3.536 0.742) 3.613 3.015 ( 0.000 -0.013 -4.998) 4.998 3.325 ( -0.000 4.721 -1.129) 4.854 3.345 ( -0.000 3.056 2.423) 3.900 3.519 ( 0.000 -1.679 -1.376) 2.171 3.849 ( 0.000 -5.584 8.372) 10.063 3.863 ( 0.000 -1.085 -4.032) 4.176 4.083 ( 0.000 -0.014 4.680) 4.680 4.193 ( 0.000 -2.667 2.368) 3.567 4.490 ( -0.000 2.245 -2.792) 3.583 5.172 ( -0.000 3.474 4.925) 6.027 5.768 ( -0.000 1.230 -4.348) 4.518 7.853 ( 0.000 -4.802 6.512) 8.091 8.489 ( -0.000 1.305 -6.824) 6.948 ======================= Grid point 153 (55/105) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 7.267 -0.000 20.906) 22.133 1.246 ( 9.332 -0.000 15.681) 18.248 1.701 ( -2.407 0.000 -3.775) 4.477 1.796 ( 15.508 -0.000 4.554) 16.163 2.242 ( -14.090 0.000 3.433) 14.502 2.326 ( 4.526 -0.000 -3.966) 6.018 2.360 ( -6.991 0.000 1.021) 7.066 2.666 ( 7.518 -0.000 -14.233) 16.096 2.764 ( 5.335 -0.000 -8.864) 10.346 2.792 ( -1.596 0.000 -2.133) 2.664 2.811 ( -7.415 0.000 2.546) 7.840 2.928 ( 4.970 -0.000 2.153) 5.417 3.069 ( -1.553 0.000 -2.101) 2.613 3.232 ( -0.091 0.000 -2.379) 2.381 3.571 ( -6.865 0.000 -6.214) 9.260 3.649 ( 2.421 -0.000 2.338) 3.366 3.921 ( 1.650 -0.000 5.236) 5.490 4.097 ( -2.464 0.000 0.163) 2.469 4.418 ( 0.166 -0.000 3.014) 3.019 4.721 ( 2.996 -0.000 -5.026) 5.851 5.048 ( 0.020 -0.000 3.879) 3.879 5.720 ( -0.593 0.000 -5.262) 5.295 7.871 ( -2.586 0.000 7.220) 7.669 8.417 ( -0.174 0.000 -3.663) 3.667 ======================= Grid point 154 (56/105) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 9.567 7.898 14.352) 18.971 1.511 ( 4.766 -6.684 8.060) 11.504 1.689 ( -1.576 -2.838 2.648) 4.189 1.941 ( 2.931 -1.984 2.769) 4.494 2.048 ( -12.761 1.183 4.038) 13.437 2.294 ( -6.225 1.315 2.180) 6.725 2.341 ( -1.212 -2.795 0.724) 3.131 2.600 ( 3.006 9.772 -8.099) 13.043 2.719 ( 1.177 2.678 -3.562) 4.609 2.840 ( -0.614 -3.584 -2.329) 4.318 2.955 ( 4.258 -8.796 -11.621) 15.184 3.045 ( 12.015 -0.485 0.899) 12.058 3.059 ( -0.413 -0.940 -3.494) 3.642 3.223 ( -3.710 -1.106 -1.906) 4.315 3.453 ( 2.672 6.661 0.805) 7.221 3.692 ( 1.194 -0.299 -1.502) 1.942 3.937 ( 2.486 1.325 4.580) 5.377 4.077 ( -2.852 -1.153 0.518) 3.119 4.388 ( -3.832 0.849 2.977) 4.926 4.719 ( -1.050 1.553 -4.686) 5.047 5.063 ( -0.232 -1.608 4.277) 4.576 5.725 ( -0.263 -1.295 -5.345) 5.506 7.829 ( -1.465 1.599 7.049) 7.375 8.426 ( -0.239 -1.188 -4.279) 4.447 ======================= Grid point 155 (57/105) ======================= q-point: ( 0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 8.582 -0.686 4.603) 9.763 1.514 ( -4.531 3.650 -0.473) 5.837 1.675 ( -6.151 4.308 6.236) 9.761 1.944 ( -0.498 -3.560 5.389) 6.478 2.016 ( -1.680 -3.868 2.320) 4.813 2.163 ( -7.929 0.889 3.354) 8.655 2.389 ( -0.866 -2.236 -0.980) 2.591 2.496 ( 3.169 6.689 -5.049) 8.960 2.709 ( 0.504 0.174 -4.203) 4.237 2.886 ( -0.782 -2.885 -2.984) 4.224 3.033 ( -1.525 -0.563 -6.193) 6.403 3.130 ( 2.110 -3.133 -8.764) 9.543 3.193 ( -5.300 -4.913 -0.202) 7.230 3.240 ( 15.196 -0.793 -0.272) 15.219 3.458 ( 12.327 5.480 4.459) 14.208 3.680 ( 0.160 2.496 -3.339) 4.171 3.937 ( 1.874 1.963 3.539) 4.460 4.058 ( -2.695 -0.896 1.529) 3.225 4.298 ( -7.261 1.373 2.930) 7.949 4.658 ( -3.279 1.986 -2.923) 4.820 5.092 ( -0.217 -2.248 5.162) 5.634 5.753 ( 0.111 -1.941 -5.097) 5.455 7.790 ( -0.558 1.504 6.225) 6.429 8.446 ( -0.132 -1.394 -5.307) 5.488 ======================= Grid point 156 (58/105) ======================= q-point: (-0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -5.759 7.315 8.606) 12.678 1.365 ( 1.783 -4.063 -2.190) 4.948 1.488 ( -1.082 9.857 -7.155) 12.228 1.959 ( -2.249 -0.182 4.077) 4.660 2.042 ( -0.041 0.337 3.135) 3.153 2.155 ( -3.090 -7.354 0.756) 8.013 2.362 ( -1.436 2.767 -4.342) 5.345 2.484 ( 1.960 -1.589 0.090) 2.524 2.727 ( -0.008 -1.858 -3.624) 4.072 2.913 ( -0.626 -1.137 -5.124) 5.286 3.017 ( -0.753 0.445 -7.935) 7.983 3.153 ( 2.137 3.140 -2.250) 4.414 3.231 ( -3.172 -4.775 1.307) 5.879 3.439 ( 11.692 -1.614 1.341) 11.878 3.525 ( 7.317 2.135 5.287) 9.277 3.632 ( 1.947 3.718 -4.129) 5.887 3.911 ( -0.543 2.348 -0.154) 2.414 4.049 ( -1.432 -1.271 1.937) 2.724 4.180 ( -7.347 0.730 3.679) 8.249 4.586 ( -2.682 1.697 -1.273) 3.420 5.134 ( 0.149 -2.771 6.020) 6.629 5.784 ( 0.202 -1.362 -4.707) 4.904 7.767 ( -0.141 0.665 5.485) 5.527 8.469 ( 0.072 -1.293 -6.366) 6.497 ======================= Grid point 157 (59/105) ======================= q-point: (-0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.000 10.613 14.318) 17.822 1.220 ( -0.000 15.909 -8.263) 17.927 1.540 ( 0.000 -7.663 -9.107) 11.902 1.966 ( 0.000 -2.940 1.398) 3.255 2.013 ( -0.000 2.256 1.410) 2.660 2.209 ( -0.000 1.463 -4.741) 4.962 2.355 ( 0.000 -5.713 0.431) 5.729 2.562 ( 0.000 -5.171 1.341) 5.342 2.765 ( 0.000 -2.597 -2.899) 3.892 2.903 ( -0.000 1.830 -8.347) 8.545 2.993 ( -0.000 3.653 -7.372) 8.228 3.055 ( -0.000 7.070 3.003) 7.682 3.300 ( 0.000 -4.922 2.228) 5.402 3.484 ( -0.000 3.925 3.268) 5.108 3.558 ( -0.000 1.030 -5.192) 5.293 3.656 ( 0.000 -3.013 7.127) 7.738 3.860 ( -0.000 1.347 -5.467) 5.631 4.063 ( 0.000 -1.130 2.905) 3.117 4.127 ( 0.000 -0.774 4.343) 4.412 4.543 ( -0.000 1.381 -1.129) 1.784 5.181 ( 0.000 -2.269 6.514) 6.898 5.798 ( 0.000 -0.033 -4.409) 4.409 7.765 ( 0.000 -0.674 5.381) 5.423 8.489 ( 0.000 -0.939 -7.142) 7.203 ======================= Grid point 162 (60/105) ======================= q-point: ( 0.38 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 6.403 -0.000 14.233) 15.607 1.454 ( 6.844 -0.000 13.297) 14.955 1.624 ( -4.753 0.000 7.210) 8.636 1.914 ( -8.134 0.000 2.526) 8.517 1.924 ( -2.929 0.000 -0.155) 2.933 2.243 ( -7.566 0.000 2.453) 7.954 2.299 ( 1.287 -0.000 2.868) 3.144 2.738 ( -0.301 0.000 -2.366) 2.386 2.757 ( 0.410 -0.000 -3.824) 3.846 2.851 ( 1.589 -0.000 -7.665) 7.828 2.855 ( 4.033 -0.000 -12.026) 12.684 3.034 ( -1.068 0.000 -5.412) 5.516 3.143 ( -6.769 0.000 -0.984) 6.840 3.226 ( 15.036 -0.000 -0.303) 15.039 3.583 ( 8.731 -0.000 -1.000) 8.788 3.714 ( 2.310 -0.000 1.250) 2.627 3.976 ( 1.872 -0.000 4.478) 4.853 4.035 ( -2.258 0.000 -0.259) 2.273 4.332 ( -6.207 0.000 3.563) 7.157 4.697 ( -4.152 0.000 -6.193) 7.455 5.051 ( 0.138 -0.000 4.032) 4.034 5.710 ( -0.189 0.000 -5.800) 5.803 7.826 ( -1.103 0.000 7.215) 7.299 8.415 ( -0.039 0.000 -3.842) 3.842 ======================= Grid point 163 (61/105) ======================= q-point: ( 0.50 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 5.314 6.444 10.502) 13.419 1.504 ( -4.363 2.629 10.524) 11.692 1.648 ( -0.438 -3.706 7.346) 8.240 1.883 ( 0.728 -3.107 3.097) 4.447 1.914 ( -2.544 -3.863 1.309) 4.807 2.110 ( -6.280 3.603 4.679) 8.620 2.351 ( 0.699 -2.929 0.330) 3.029 2.671 ( 2.834 8.368 -7.274) 11.444 2.731 ( -0.960 3.292 -4.627) 5.760 2.817 ( -1.228 -3.256 -0.224) 3.487 3.009 ( 0.828 -2.900 -8.565) 9.081 3.055 ( 0.521 -6.021 -10.247) 11.896 3.079 ( -4.206 -1.516 0.276) 4.480 3.397 ( 10.635 -0.670 -1.829) 10.812 3.671 ( 8.527 3.202 2.194) 9.369 3.725 ( 1.356 1.645 0.257) 2.147 3.982 ( 0.934 1.275 3.925) 4.232 4.016 ( -1.773 -0.658 -1.064) 2.170 4.236 ( -6.168 1.859 4.378) 7.789 4.635 ( -3.760 0.795 -5.526) 6.731 5.062 ( 0.039 -1.177 4.426) 4.580 5.722 ( -0.014 -1.549 -5.715) 5.921 7.806 ( -0.433 1.086 6.822) 6.922 8.424 ( -0.029 -1.038 -4.290) 4.414 ======================= Grid point 164 (62/105) ======================= q-point: (-0.38 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 0.000 -0.219 3.059) 3.067 1.394 ( -0.000 6.062 13.604) 14.894 1.618 ( -0.000 5.537 -5.022) 7.475 1.944 ( 0.000 -1.358 5.184) 5.359 2.005 ( 0.000 -5.495 6.731) 8.689 2.033 ( 0.000 -2.208 1.456) 2.645 2.381 ( -0.000 0.111 -3.252) 3.254 2.542 ( -0.000 6.917 -4.863) 8.455 2.707 ( 0.000 -0.302 -3.565) 3.578 2.870 ( 0.000 -3.402 -0.840) 3.505 3.017 ( -0.000 0.225 -7.769) 7.773 3.107 ( 0.000 -4.812 3.248) 5.806 3.167 ( 0.000 -4.260 -11.407) 12.177 3.490 ( 0.000 -1.748 -2.533) 3.077 3.640 ( -0.000 5.783 6.964) 9.052 3.713 ( -0.000 2.366 -1.464) 2.782 3.952 ( -0.000 2.962 1.227) 3.206 4.019 ( 0.000 -1.208 -0.783) 1.440 4.151 ( -0.000 2.099 5.078) 5.495 4.593 ( -0.000 1.311 -3.261) 3.515 5.091 ( 0.000 -2.270 5.190) 5.664 5.755 ( 0.000 -2.114 -5.208) 5.621 7.783 ( -0.000 1.264 6.085) 6.215 8.445 ( 0.000 -1.456 -5.284) 5.481 ======================= Grid point 172 (63/105) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -0.000 0.000 13.968) 13.968 1.515 ( 0.000 -0.000 12.016) 12.016 1.550 ( 0.000 -0.000 11.263) 11.263 1.860 ( 0.000 -0.000 0.609) 0.609 1.864 ( 0.000 -0.000 0.042) 0.042 2.108 ( 0.000 -0.000 4.089) 4.089 2.321 ( 0.000 -0.000 3.144) 3.144 2.737 ( 0.000 -0.000 -2.611) 2.611 2.767 ( 0.000 -0.000 -0.142) 0.142 2.871 ( -0.000 0.000 -7.486) 7.486 2.893 ( 0.000 -0.000 -16.217) 16.217 3.028 ( 0.000 -0.000 -6.391) 6.391 3.034 ( -0.000 0.000 0.400) 0.400 3.461 ( 0.000 -0.000 -3.273) 3.273 3.752 ( 0.000 -0.000 4.426) 4.426 3.754 ( 0.000 -0.000 -0.355) 0.355 3.997 ( 0.000 -0.000 -3.957) 3.957 3.999 ( 0.000 -0.000 5.073) 5.073 4.215 ( -0.000 0.000 5.752) 5.752 4.612 ( -0.000 0.000 -6.871) 6.871 5.053 ( 0.000 -0.000 4.145) 4.145 5.708 ( 0.000 -0.000 -6.023) 6.023 7.813 ( 0.000 -0.000 7.080) 7.080 8.414 ( 0.000 -0.000 -3.892) 3.892 ======================= Grid point 201 (64/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 0.000 15.804) 15.804 1.511 ( 0.000 0.000 23.543) 23.543 1.527 ( 0.000 0.000 14.587) 14.587 1.709 ( 0.000 0.000 -10.349) 10.349 1.758 ( 0.000 0.000 -1.479) 1.479 2.202 ( 0.000 0.000 -9.113) 9.113 2.253 ( 0.000 0.000 -10.636) 10.636 2.529 ( 0.000 0.000 -10.065) 10.065 2.825 ( 0.000 0.000 2.170) 2.170 2.930 ( 0.000 0.000 -1.341) 1.341 2.933 ( 0.000 0.000 1.118) 1.118 3.009 ( 0.000 0.000 -3.106) 3.106 3.207 ( 0.000 0.000 5.056) 5.056 3.345 ( 0.000 0.000 2.761) 2.761 3.501 ( 0.000 0.000 -4.227) 4.227 3.835 ( 0.000 0.000 -5.922) 5.922 4.097 ( 0.000 0.000 6.177) 6.177 4.160 ( 0.000 0.000 3.590) 3.590 4.248 ( 0.000 0.000 -1.023) 1.023 4.384 ( 0.000 0.000 -2.454) 2.454 5.177 ( 0.000 0.000 8.488) 8.488 5.641 ( 0.000 0.000 -6.140) 6.140 8.076 ( 0.000 0.000 4.437) 4.437 8.352 ( 0.000 0.000 -4.376) 4.376 ======================= Grid point 202 (65/105) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 10.523 -3.213 14.545) 18.238 1.264 ( 3.514 14.413 20.435) 25.252 1.676 ( -2.151 2.168 -2.272) 3.806 1.778 ( 3.465 -7.921 1.619) 8.796 1.840 ( 5.843 -7.273 0.639) 9.351 2.142 ( 2.152 4.683 -6.187) 8.052 2.356 ( 1.436 -7.003 -12.196) 14.137 2.556 ( -0.630 -3.301 -9.344) 9.930 2.772 ( -4.284 4.321 2.756) 6.679 2.850 ( -2.627 2.861 0.597) 3.930 2.944 ( -1.723 -1.282 -0.043) 2.148 2.980 ( 3.145 5.028 -1.060) 6.025 3.230 ( -4.132 -3.128 3.357) 6.175 3.341 ( -3.136 -2.350 2.759) 4.793 3.500 ( 0.824 1.178 -4.158) 4.400 3.755 ( -7.867 1.727 -3.062) 8.617 4.068 ( -2.101 3.214 3.472) 5.177 4.137 ( -1.880 -1.002 0.772) 2.266 4.291 ( 6.210 0.306 1.987) 6.527 4.441 ( 6.882 -0.387 -2.347) 7.282 5.209 ( -0.547 -3.612 7.614) 8.445 5.647 ( -0.430 -0.989 -6.058) 6.153 8.037 ( -0.871 3.400 5.375) 6.419 8.355 ( -0.319 -0.387 -5.290) 5.314 ======================= Grid point 203 (66/105) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 3.117 6.965 15.409) 17.195 1.344 ( 15.710 -4.429 11.733) 20.102 1.575 ( -1.138 5.992 -5.473) 8.195 1.936 ( 3.923 -3.867 0.554) 5.536 2.036 ( 7.518 -5.540 -4.294) 10.278 2.124 ( 4.219 1.921 -1.209) 4.790 2.483 ( -1.087 -4.369 -9.831) 10.813 2.564 ( -2.569 1.529 -6.950) 7.566 2.669 ( -1.339 -2.220 -0.091) 2.594 2.790 ( -1.615 1.718 0.056) 2.359 2.915 ( 1.365 6.345 1.024) 6.571 2.955 ( -0.253 -1.543 0.940) 1.824 3.186 ( -9.460 -2.810 1.790) 10.029 3.318 ( -7.861 -1.769 0.531) 8.075 3.479 ( -0.485 1.220 -2.418) 2.751 3.637 ( -4.525 2.286 -1.712) 5.351 3.984 ( -1.939 2.275 4.857) 5.703 4.145 ( 0.046 -0.948 -0.969) 1.357 4.366 ( 6.646 0.858 3.324) 7.480 4.537 ( 6.539 -0.551 -2.346) 6.969 5.258 ( -1.450 -3.212 6.522) 7.413 5.661 ( -0.647 -1.393 -6.052) 6.244 7.963 ( -0.854 3.684 6.532) 7.548 8.352 ( -0.546 0.153 -6.743) 6.767 ======================= Grid point 204 (67/105) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 4.026 -0.980 5.896) 7.207 1.390 ( -3.382 6.872 -5.146) 9.228 1.669 ( 14.631 -4.362 7.293) 16.920 1.992 ( 2.827 -0.042 1.928) 3.422 2.179 ( 4.600 -0.836 3.283) 5.713 2.206 ( 3.955 -3.323 -5.538) 7.573 2.358 ( -5.621 4.231 0.096) 7.036 2.615 ( -1.181 -1.214 -11.176) 11.304 2.713 ( 3.791 2.989 0.058) 4.828 2.750 ( -2.718 -1.937 -3.388) 4.756 2.841 ( 0.433 -0.234 -3.270) 3.306 2.996 ( 1.268 -2.381 1.132) 2.926 3.107 ( -7.542 -0.245 -0.133) 7.547 3.200 ( -10.291 1.158 -3.157) 10.826 3.467 ( -1.497 -1.833 0.547) 2.429 3.563 ( -0.667 3.164 -1.676) 3.642 3.959 ( 0.477 0.038 7.056) 7.072 4.163 ( 0.453 -0.519 0.709) 0.988 4.421 ( 3.914 0.662 3.458) 5.265 4.610 ( 3.653 -0.356 -1.878) 4.122 5.275 ( -1.426 -1.233 6.220) 6.499 5.674 ( -0.497 -0.986 -6.346) 6.442 7.905 ( -0.415 2.113 6.866) 7.196 8.340 ( -0.403 0.345 -7.690) 7.708 ======================= Grid point 205 (68/105) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.000 0.000 -2.207) 2.207 1.262 ( 0.000 -0.000 -2.720) 2.720 1.819 ( -0.000 0.000 5.121) 5.121 2.083 ( -0.000 0.000 1.446) 1.446 2.101 ( 0.000 -0.000 5.745) 5.745 2.276 ( 0.000 -0.000 0.505) 0.505 2.316 ( -0.000 0.000 0.401) 0.401 2.581 ( 0.000 -0.000 -8.004) 8.004 2.689 ( 0.000 -0.000 -0.050) 0.050 2.758 ( 0.000 -0.000 -8.283) 8.283 2.947 ( 0.000 -0.000 -8.433) 8.433 2.986 ( -0.000 0.000 -0.979) 0.979 3.041 ( -0.000 -0.000 -2.120) 2.120 3.104 ( 0.000 0.000 0.532) 0.532 3.494 ( 0.000 0.000 0.821) 0.821 3.514 ( -0.000 -0.000 -1.570) 1.570 3.967 ( 0.000 0.000 8.166) 8.166 4.170 ( 0.000 -0.000 1.788) 1.788 4.440 ( 0.000 -0.000 3.462) 3.462 4.637 ( 0.000 -0.000 -1.536) 1.536 5.274 ( 0.000 0.000 6.211) 6.211 5.680 ( 0.000 -0.000 -6.564) 6.564 7.884 ( 0.000 -0.000 6.864) 6.864 8.334 ( 0.000 -0.000 -7.996) 7.996 ======================= Grid point 211 (69/105) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 15.272 -0.000 11.627) 19.194 1.532 ( 1.514 -0.000 21.562) 21.615 1.620 ( 8.098 -0.000 11.843) 14.347 1.684 ( -1.278 0.000 -2.658) 2.949 1.932 ( 12.190 -0.000 -7.077) 14.095 2.251 ( 3.958 -0.000 -9.408) 10.207 2.292 ( 2.508 -0.000 -9.086) 9.426 2.514 ( -1.532 0.000 -7.017) 7.182 2.750 ( -6.194 0.000 2.146) 6.555 2.806 ( -6.858 0.000 -2.108) 7.175 2.915 ( 0.223 -0.000 1.762) 1.776 3.058 ( 1.992 -0.000 -2.511) 3.205 3.145 ( -7.020 0.000 5.314) 8.804 3.260 ( -5.529 0.000 1.234) 5.665 3.522 ( 0.166 -0.000 -5.410) 5.413 3.680 ( -5.433 0.000 -1.771) 5.714 4.043 ( -5.014 0.000 2.173) 5.465 4.108 ( -0.817 0.000 -2.833) 2.949 4.384 ( 7.064 -0.000 3.451) 7.862 4.533 ( 7.299 -0.000 -1.326) 7.419 5.169 ( -0.498 0.000 8.145) 8.160 5.630 ( -0.790 0.000 -6.243) 6.293 8.050 ( -1.828 0.000 5.183) 5.496 8.346 ( -0.435 0.000 -4.566) 4.587 ======================= Grid point 212 (70/105) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 6.582 9.893 15.511) 19.539 1.496 ( 8.932 1.810 9.539) 13.193 1.647 ( 3.181 1.824 -0.729) 3.738 1.885 ( 5.769 -9.067 9.093) 14.077 2.102 ( 11.862 -1.367 -7.627) 14.168 2.235 ( 4.713 4.342 -5.017) 8.138 2.400 ( 0.008 -4.323 -7.085) 8.300 2.509 ( -3.671 -2.689 -3.067) 5.487 2.633 ( -3.273 1.865 -1.213) 3.957 2.759 ( -3.809 -1.924 -3.893) 5.776 2.936 ( 1.946 -0.801 2.003) 2.905 2.987 ( -9.513 4.386 5.016) 11.614 3.082 ( -0.016 -0.679 -0.951) 1.168 3.203 ( -5.780 -0.765 -1.221) 5.957 3.487 ( -2.786 2.020 -3.708) 5.059 3.632 ( -0.950 1.043 -2.327) 2.721 3.987 ( -1.541 1.057 2.996) 3.531 4.109 ( -1.294 -1.783 -2.878) 3.624 4.450 ( 4.161 0.732 3.727) 5.634 4.610 ( 4.874 0.098 -1.910) 5.236 5.188 ( -0.928 -2.689 7.358) 7.889 5.629 ( -0.874 -1.120 -6.318) 6.476 8.002 ( -1.724 2.568 6.175) 6.907 8.343 ( -0.557 -0.239 -5.396) 5.430 ======================= Grid point 213 (71/105) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 6.544 7.921 12.265) 16.000 1.469 ( -1.288 5.861 -3.245) 6.822 1.774 ( 9.985 -2.322 5.697) 11.728 2.030 ( 3.889 -2.162 4.155) 6.087 2.212 ( -2.279 3.066 1.757) 4.205 2.238 ( 4.883 -0.986 -3.826) 6.281 2.349 ( -1.403 2.315 -2.256) 3.523 2.525 ( -5.276 -4.640 -1.013) 7.099 2.673 ( -1.337 -1.582 -6.302) 6.633 2.748 ( -2.012 -0.246 -2.224) 3.009 2.840 ( 0.452 -0.986 -4.384) 4.517 2.994 ( 4.738 -1.141 2.476) 5.466 3.071 ( -5.064 0.520 -2.679) 5.752 3.159 ( 2.594 1.439 -2.933) 4.171 3.421 ( -2.829 0.250 1.608) 3.263 3.604 ( 0.211 2.134 -3.328) 3.959 3.971 ( 0.682 0.546 4.248) 4.337 4.130 ( -1.310 -2.303 -0.786) 2.764 4.462 ( 0.216 1.134 3.924) 4.090 4.646 ( 1.422 0.345 -1.971) 2.455 5.221 ( -1.200 -2.734 6.639) 7.279 5.645 ( -0.530 -1.698 -6.520) 6.758 7.938 ( -1.005 2.684 6.840) 7.416 8.338 ( -0.459 0.030 -6.635) 6.651 ======================= Grid point 214 (72/105) ======================= q-point: ( 0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 6.119 2.147 2.699) 7.024 1.328 ( -0.971 7.862 -3.814) 8.792 1.825 ( -3.810 3.565 6.762) 8.541 2.056 ( -6.223 3.690 3.340) 7.968 2.132 ( 5.347 -3.900 4.497) 8.002 2.269 ( -3.017 1.229 1.441) 3.562 2.332 ( 0.874 1.497 -1.494) 2.289 2.505 ( -5.494 -3.209 -2.321) 6.773 2.636 ( -1.620 -1.907 -3.016) 3.919 2.755 ( 0.228 -0.336 -9.143) 9.153 2.931 ( -2.801 0.548 -8.290) 8.767 2.999 ( 1.199 -2.216 -7.876) 8.270 3.098 ( 10.458 -0.195 2.883) 10.850 3.213 ( 9.779 1.860 -0.793) 9.986 3.432 ( 0.173 -3.402 3.683) 5.017 3.564 ( 0.322 2.999 -2.479) 3.904 3.972 ( 0.135 0.418 5.726) 5.743 4.142 ( -2.135 -1.575 1.175) 2.902 4.421 ( -3.772 0.882 4.215) 5.725 4.635 ( -1.728 0.758 -1.628) 2.492 5.251 ( -0.372 -2.225 6.352) 6.741 5.669 ( 0.060 -1.372 -6.703) 6.842 7.894 ( -0.411 1.394 6.915) 7.066 8.333 ( -0.126 -0.018 -7.616) 7.617 ======================= Grid point 215 (73/105) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 0.018 9.156 -0.764) 9.188 1.333 ( 3.910 -4.811 -4.784) 7.831 1.592 ( -13.297 8.051 11.145) 19.127 1.988 ( 0.091 1.456 1.507) 2.098 2.140 ( -5.071 1.941 5.120) 7.463 2.223 ( -6.514 5.561 -6.280) 10.621 2.327 ( 4.607 -7.000 2.303) 8.690 2.565 ( -0.402 -6.315 -1.839) 6.589 2.656 ( -0.849 0.161 -7.164) 7.216 2.759 ( 0.015 -0.599 -6.778) 6.805 2.854 ( -1.814 1.909 -6.952) 7.434 3.032 ( 0.811 1.338 -3.164) 3.529 3.244 ( 9.903 -0.113 0.798) 9.936 3.338 ( 11.581 0.265 -1.450) 11.674 3.517 ( 1.261 2.321 0.498) 2.688 3.531 ( 4.819 -3.170 1.835) 6.053 3.951 ( -1.949 0.473 6.333) 6.643 4.135 ( -2.496 -1.320 1.232) 3.080 4.347 ( -6.473 0.063 4.299) 7.771 4.579 ( -3.865 1.587 -1.919) 4.597 5.287 ( 0.770 -1.518 6.168) 6.399 5.687 ( 0.451 -0.300 -6.471) 6.494 7.884 ( -0.043 -0.570 6.870) 6.894 8.337 ( 0.188 -0.411 -8.113) 8.125 ======================= Grid point 216 (74/105) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -0.105 3.147 7.758) 8.372 1.290 ( -10.348 9.057 14.174) 19.748 1.480 ( 1.928 -7.245 -7.860) 10.862 1.966 ( -0.391 3.417 -4.056) 5.318 2.046 ( -4.132 4.155 -2.498) 6.371 2.065 ( -3.679 0.543 3.140) 4.867 2.518 ( 5.259 -7.514 0.618) 9.192 2.586 ( -1.198 5.315 -12.177) 13.340 2.642 ( -2.422 -4.266 -5.518) 7.383 2.795 ( 0.914 -1.481 -1.986) 2.640 2.821 ( -1.167 -0.408 -0.961) 1.566 3.001 ( 0.826 2.798 0.389) 2.943 3.329 ( 4.919 1.135 0.560) 5.079 3.439 ( 5.328 1.146 -1.016) 5.544 3.481 ( 0.925 2.879 2.835) 4.145 3.679 ( 8.878 -2.343 -1.112) 9.249 3.941 ( -2.354 -3.414 6.131) 7.401 4.131 ( -1.098 -1.278 0.950) 1.934 4.270 ( -5.904 -0.649 3.845) 7.076 4.492 ( -4.085 2.528 -3.229) 5.789 5.308 ( 0.868 0.637 5.976) 6.072 5.687 ( 0.371 0.856 -6.019) 6.091 7.913 ( 0.175 -2.749 6.827) 7.361 8.350 ( 0.254 -0.631 -7.901) 7.930 ======================= Grid point 217 (75/105) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 0.000 -7.774 17.081) 18.767 1.070 ( -0.000 7.902 15.817) 17.681 1.609 ( 0.000 -6.516 -5.672) 8.639 1.844 ( -0.000 6.876 -10.357) 12.432 1.967 ( -0.000 6.289 7.024) 9.427 2.063 ( 0.000 -2.908 -2.041) 3.553 2.468 ( -0.000 7.128 -13.515) 15.279 2.622 ( -0.000 2.906 -11.383) 11.748 2.706 ( 0.000 -7.570 2.822) 8.079 2.806 ( 0.000 -2.474 4.726) 5.334 2.870 ( 0.000 -4.448 -0.983) 4.556 2.974 ( -0.000 1.237 0.113) 1.242 3.324 ( -0.000 3.473 0.938) 3.598 3.413 ( -0.000 4.269 4.892) 6.493 3.475 ( 0.000 -1.150 -3.026) 3.237 3.783 ( 0.000 -2.102 -4.469) 4.939 4.001 ( 0.000 -4.983 7.193) 8.751 4.152 ( 0.000 -0.994 2.323) 2.527 4.240 ( 0.000 -0.802 2.306) 2.441 4.416 ( -0.000 2.425 -4.606) 5.205 5.279 ( -0.000 3.489 6.356) 7.251 5.670 ( -0.000 1.339 -5.860) 6.011 7.974 ( 0.000 -4.204 6.364) 7.627 8.359 ( 0.000 -0.210 -6.850) 6.854 ======================= Grid point 220 (76/105) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 8.753 -0.000 9.296) 12.768 1.550 ( -0.206 0.000 7.248) 7.251 1.712 ( 4.037 -0.000 11.475) 12.164 1.886 ( 8.966 -0.000 4.450) 10.010 2.219 ( 5.787 -0.000 -5.657) 8.093 2.302 ( -3.759 0.000 0.826) 3.849 2.392 ( 2.316 -0.000 -1.454) 2.735 2.438 ( 0.453 -0.000 -6.171) 6.188 2.629 ( 0.630 -0.000 -4.755) 4.796 2.689 ( -1.223 0.000 -7.837) 7.932 2.887 ( -10.566 0.000 5.015) 11.696 2.978 ( 5.697 -0.000 2.905) 6.395 3.051 ( -4.187 0.000 -0.107) 4.188 3.177 ( 0.974 -0.000 -3.287) 3.428 3.468 ( -2.982 0.000 -3.690) 4.744 3.641 ( 0.780 -0.000 -2.740) 2.849 3.988 ( 0.465 -0.000 1.866) 1.923 4.073 ( -1.698 0.000 -2.754) 3.235 4.486 ( 0.457 -0.000 3.974) 4.001 4.652 ( 1.474 -0.000 -2.655) 3.037 5.157 ( -0.351 0.000 7.366) 7.375 5.607 ( -0.925 0.000 -6.504) 6.569 8.000 ( -1.909 0.000 6.391) 6.670 8.334 ( -0.408 0.000 -4.950) 4.967 ======================= Grid point 221 (77/105) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 6.049 10.606 12.791) 17.682 1.548 ( 1.307 3.772 -0.139) 3.994 1.830 ( 6.372 -3.561 9.458) 11.948 2.000 ( 1.203 -4.235 3.753) 5.786 2.154 ( -11.111 1.356 6.238) 12.815 2.284 ( 1.114 1.084 -2.813) 3.214 2.383 ( -4.454 -3.338 2.608) 6.147 2.454 ( 4.880 5.130 -6.603) 9.681 2.670 ( -0.478 2.336 -4.716) 5.285 2.716 ( 2.209 -2.965 -7.747) 8.584 2.799 ( -1.280 -3.415 -3.804) 5.270 2.998 ( -5.245 -0.510 -2.916) 6.023 3.083 ( 10.597 -0.423 2.365) 10.866 3.194 ( 0.006 -1.233 -1.133) 1.675 3.445 ( 3.916 2.144 -0.319) 4.476 3.643 ( 1.269 1.468 -3.555) 4.050 3.993 ( 1.059 0.807 1.428) 1.952 4.070 ( -1.936 -2.053 -1.431) 3.164 4.461 ( -3.114 0.938 4.445) 5.507 4.647 ( -2.001 0.040 -2.955) 3.569 5.170 ( -0.389 -1.818 6.865) 7.113 5.610 ( -0.600 -1.439 -6.694) 6.873 7.962 ( -1.274 1.786 6.892) 7.233 8.331 ( -0.305 -0.140 -5.589) 5.599 ======================= Grid point 222 (78/105) ======================= q-point: ( 0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 6.176 7.727 8.631) 13.128 1.470 ( 1.906 7.792 -1.930) 8.251 1.835 ( -7.262 5.294 9.365) 12.980 2.048 ( -0.669 0.276 4.761) 4.816 2.071 ( -1.259 -5.772 4.051) 7.163 2.244 ( -4.426 1.554 3.331) 5.753 2.355 ( -4.374 1.248 -2.401) 5.144 2.432 ( 2.218 0.290 -1.327) 2.601 2.625 ( 0.575 1.061 -3.892) 4.075 2.760 ( 1.516 -0.383 -9.281) 9.412 2.891 ( -1.729 -2.198 -8.210) 8.674 2.958 ( -0.620 -2.892 -7.911) 8.445 3.207 ( 2.573 -2.087 1.355) 3.579 3.273 ( 8.828 -3.738 1.802) 9.755 3.504 ( 10.980 2.601 1.420) 11.373 3.628 ( 2.586 2.928 -2.150) 4.459 3.983 ( -0.560 1.205 1.473) 1.984 4.073 ( -3.565 -2.129 -0.357) 4.168 4.383 ( -5.466 1.635 5.759) 8.107 4.609 ( -3.627 0.030 -2.280) 4.284 5.204 ( -0.254 -2.624 6.526) 7.038 5.637 ( -0.084 -2.210 -6.920) 7.265 7.917 ( -0.583 2.005 7.053) 7.356 8.331 ( -0.134 -0.099 -6.679) 6.681 ======================= Grid point 223 (79/105) ======================= q-point: (-0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 2.893 9.028 -1.212) 9.558 1.358 ( 2.812 4.378 -0.931) 5.286 1.598 ( -8.551 8.442 12.567) 17.388 2.036 ( 1.847 2.561 3.472) 4.693 2.117 ( -3.028 0.899 5.180) 6.067 2.175 ( -5.552 -1.999 -0.359) 5.912 2.289 ( 0.491 -0.309 -1.473) 1.583 2.489 ( 1.241 -3.503 -0.709) 3.783 2.639 ( 0.243 -1.363 -5.241) 5.421 2.771 ( 0.897 1.135 -8.798) 8.916 2.849 ( -2.190 0.684 -8.456) 8.762 3.033 ( 0.859 -2.678 -7.934) 8.418 3.274 ( 0.511 -3.692 2.410) 4.439 3.431 ( 5.423 -2.193 -2.517) 6.368 3.618 ( 5.188 4.069 2.905) 7.205 3.623 ( 12.528 0.396 2.953) 12.877 3.919 ( -5.798 1.968 1.307) 6.260 4.064 ( -3.408 -2.635 -0.597) 4.349 4.287 ( -4.600 1.722 7.167) 8.689 4.560 ( -2.774 0.928 -1.647) 3.357 5.251 ( 0.147 -3.039 6.346) 7.037 5.673 ( 0.188 -1.776 -6.829) 7.059 7.886 ( -0.170 1.004 6.949) 7.023 8.333 ( 0.024 -0.265 -7.709) 7.714 ======================= Grid point 224 (80/105) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -0.000 11.079 -0.261) 11.082 1.385 ( -0.000 9.760 14.693) 17.639 1.394 ( 0.000 -4.163 -6.142) 7.420 2.017 ( -0.000 1.640 2.502) 2.991 2.056 ( -0.000 2.139 3.551) 4.145 2.094 ( -0.000 4.996 -5.490) 7.423 2.401 ( 0.000 -9.025 3.691) 9.750 2.558 ( 0.000 -3.905 -3.545) 5.274 2.647 ( -0.000 1.700 -9.598) 9.748 2.759 ( 0.000 -0.680 -5.802) 5.842 2.832 ( -0.000 0.493 -6.152) 6.171 3.048 ( -0.000 1.449 -3.835) 4.100 3.333 ( 0.000 -2.658 1.545) 3.074 3.472 ( -0.000 0.262 -3.773) 3.782 3.584 ( -0.000 4.791 5.837) 7.552 3.779 ( -0.000 2.826 -2.973) 4.102 3.810 ( 0.000 -5.321 8.277) 9.840 4.088 ( 0.000 -2.726 -0.310) 2.743 4.231 ( -0.000 0.945 6.293) 6.364 4.513 ( -0.000 2.451 -2.206) 3.298 5.299 ( 0.000 -2.125 6.112) 6.470 5.694 ( 0.000 -0.429 -6.386) 6.400 7.883 ( 0.000 -0.808 6.875) 6.923 8.340 ( 0.000 -0.587 -8.230) 8.251 ======================= Grid point 229 (81/105) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 2.406 -0.000 3.760) 4.464 1.667 ( 5.490 -0.000 7.758) 9.504 1.839 ( 4.041 -0.000 14.953) 15.489 1.955 ( -2.079 0.000 3.269) 3.875 2.024 ( -10.073 0.000 8.017) 12.874 2.277 ( -3.528 0.000 0.795) 3.616 2.323 ( -0.956 0.000 0.118) 0.963 2.575 ( 3.245 -0.000 -10.678) 11.160 2.704 ( 0.331 -0.000 -4.417) 4.429 2.719 ( -0.840 0.000 -2.509) 2.646 2.726 ( 2.706 -0.000 -6.272) 6.830 2.934 ( -4.055 0.000 -4.820) 6.299 3.145 ( -4.134 0.000 1.566) 4.421 3.225 ( 11.778 -0.000 0.224) 11.780 3.560 ( 10.387 -0.000 -0.999) 10.435 3.684 ( 3.168 -0.000 -3.346) 4.608 4.019 ( -3.095 0.000 -1.579) 3.474 4.020 ( 1.251 -0.000 0.258) 1.277 4.418 ( -4.878 0.000 4.835) 6.869 4.600 ( -4.919 0.000 -3.834) 6.236 5.154 ( -0.006 0.000 6.706) 6.706 5.589 ( -0.454 0.000 -6.781) 6.796 7.963 ( -0.969 0.000 7.094) 7.160 8.327 ( -0.149 0.000 -5.235) 5.237 ======================= Grid point 230 (82/105) ======================= q-point: ( 0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 4.127 6.889 7.676) 11.109 1.631 ( 3.891 7.101 4.559) 9.292 1.803 ( -8.630 2.993 10.208) 13.698 1.957 ( -2.245 -3.941 3.906) 5.986 2.036 ( 3.799 -4.630 9.651) 11.359 2.206 ( -5.285 1.495 4.750) 7.262 2.322 ( -0.645 -0.105 -2.650) 2.729 2.523 ( 1.515 5.921 -7.176) 9.426 2.660 ( -0.318 2.480 -2.740) 3.709 2.772 ( 1.815 -1.281 -6.145) 6.534 2.812 ( 0.037 -5.676 -8.337) 10.086 2.900 ( -2.088 -1.393 -7.799) 8.193 3.128 ( -2.350 -3.350 4.352) 5.973 3.357 ( 6.961 -1.200 -2.395) 7.459 3.676 ( 9.118 1.534 -0.077) 9.247 3.728 ( 6.342 1.749 -0.275) 6.585 3.979 ( -4.362 -1.229 -2.082) 4.988 4.012 ( -1.217 1.912 -1.148) 2.541 4.346 ( -4.102 1.439 6.212) 7.582 4.548 ( -4.012 -1.154 -3.375) 5.369 5.166 ( -0.017 -1.495 6.520) 6.690 5.601 ( -0.148 -1.726 -6.952) 7.165 7.941 ( -0.414 1.446 7.219) 7.374 8.327 ( -0.061 -0.123 -5.724) 5.726 ======================= Grid point 231 (83/105) ======================= q-point: (-0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -0.000 7.781 7.023) 10.482 1.537 ( -0.000 9.474 -2.378) 9.767 1.655 ( -0.000 5.759 13.249) 14.446 2.032 ( 0.000 -6.325 3.539) 7.248 2.109 ( -0.000 3.261 5.859) 6.705 2.129 ( 0.000 -0.460 5.792) 5.810 2.303 ( -0.000 1.366 -4.282) 4.495 2.472 ( -0.000 0.880 -2.313) 2.475 2.632 ( -0.000 0.553 -4.000) 4.038 2.798 ( -0.000 0.286 -6.113) 6.119 2.834 ( 0.000 -0.052 -10.451) 10.451 2.967 ( 0.000 -5.505 -9.382) 10.877 3.191 ( 0.000 -5.293 4.822) 7.160 3.428 ( 0.000 -2.073 -3.758) 4.292 3.728 ( -0.000 0.278 2.978) 2.991 3.733 ( -0.000 3.919 3.270) 5.104 3.929 ( -0.000 5.067 -3.035) 5.906 3.983 ( 0.000 -3.236 -3.007) 4.417 4.290 ( -0.000 1.852 8.245) 8.450 4.542 ( 0.000 -0.752 -2.125) 2.254 5.202 ( 0.000 -2.697 6.437) 6.979 5.637 ( 0.000 -2.471 -7.049) 7.470 7.910 ( -0.000 1.808 7.123) 7.349 8.329 ( 0.000 -0.158 -6.731) 6.733 ======================= Grid point 239 (84/105) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -0.000 0.000 3.411) 3.411 1.742 ( 0.000 -0.000 7.795) 7.795 1.752 ( 0.000 -0.000 12.238) 12.238 1.908 ( 0.000 -0.000 3.876) 3.876 2.004 ( -0.000 0.000 13.901) 13.901 2.184 ( 0.000 -0.000 3.337) 3.337 2.322 ( 0.000 -0.000 -2.394) 2.394 2.611 ( 0.000 -0.000 -12.358) 12.358 2.687 ( 0.000 -0.000 -2.221) 2.221 2.738 ( -0.000 0.000 -6.638) 6.638 2.761 ( -0.000 0.000 -1.292) 1.292 2.876 ( 0.000 -0.000 -9.532) 9.532 3.080 ( 0.000 -0.000 4.698) 4.698 3.391 ( 0.000 -0.000 -4.110) 4.110 3.753 ( 0.000 -0.000 0.356) 0.356 3.805 ( 0.000 -0.000 2.239) 2.239 3.913 ( -0.000 0.000 -4.654) 4.654 4.033 ( 0.000 -0.000 -1.559) 1.559 4.335 ( 0.000 -0.000 5.783) 5.783 4.502 ( 0.000 -0.000 -4.092) 4.092 5.154 ( 0.000 -0.000 6.484) 6.484 5.584 ( 0.000 -0.000 -6.905) 6.905 7.951 ( 0.000 -0.000 7.297) 7.297 8.326 ( 0.000 -0.000 -5.326) 5.326 ======================= Grid point 268 (85/105) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 0.000 14.752) 14.752 1.486 ( 0.000 0.000 -12.947) 12.947 1.697 ( 0.000 0.000 4.103) 4.103 1.731 ( 0.000 0.000 -0.509) 0.509 1.940 ( 0.000 0.000 20.104) 20.104 2.084 ( 0.000 0.000 -2.835) 2.835 2.102 ( 0.000 0.000 -4.738) 4.738 2.285 ( 0.000 0.000 -15.649) 15.649 2.879 ( 0.000 0.000 3.265) 3.265 2.943 ( 0.000 0.000 1.457) 1.457 2.945 ( 0.000 0.000 -3.545) 3.545 2.952 ( 0.000 0.000 0.548) 0.548 3.308 ( 0.000 0.000 5.423) 5.423 3.410 ( 0.000 0.000 -5.213) 5.213 3.449 ( 0.000 0.000 8.767) 8.767 3.658 ( 0.000 0.000 -11.639) 11.639 4.183 ( 0.000 0.000 2.789) 2.789 4.203 ( 0.000 0.000 0.697) 0.697 4.262 ( 0.000 0.000 2.436) 2.436 4.324 ( 0.000 0.000 -3.584) 3.584 5.349 ( 0.000 0.000 9.064) 9.064 5.510 ( 0.000 0.000 -7.672) 7.672 8.166 ( 0.000 0.000 4.975) 4.975 8.262 ( 0.000 0.000 -4.964) 4.964 ======================= Grid point 269 (86/105) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 7.316 -3.507 13.635) 15.866 1.546 ( 2.296 -1.279 -9.569) 9.923 1.564 ( 3.058 11.710 8.780) 14.952 1.678 ( 4.371 6.057 -4.363) 8.650 2.034 ( -0.156 -5.874 11.584) 12.989 2.091 ( 2.772 -1.115 2.331) 3.790 2.162 ( 1.700 -4.061 -7.675) 8.848 2.323 ( 0.563 -3.160 -14.406) 14.760 2.832 ( -3.356 3.274 3.120) 5.631 2.869 ( -4.220 2.314 -0.049) 4.813 2.950 ( 0.825 0.604 0.211) 1.044 2.959 ( 1.648 1.173 -0.553) 2.096 3.307 ( -3.152 -1.052 4.526) 5.615 3.387 ( -4.291 -0.369 -2.402) 4.931 3.469 ( -0.280 -2.076 5.736) 6.107 3.635 ( -4.262 -0.526 -8.953) 9.930 4.113 ( -4.987 0.923 1.598) 5.317 4.135 ( -6.003 0.008 -0.675) 6.041 4.341 ( 8.485 0.462 2.931) 8.989 4.394 ( 8.390 0.493 -2.555) 8.784 5.366 ( -0.594 -2.141 8.421) 8.709 5.518 ( -0.538 -1.299 -7.438) 7.570 8.142 ( -0.577 2.215 5.629) 6.077 8.250 ( -0.408 1.048 -5.646) 5.757 ======================= Grid point 270 (87/105) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 0.886 9.657 10.418) 14.233 1.457 ( -1.759 8.091 -4.772) 9.557 1.592 ( 14.033 -3.010 11.152) 18.176 1.802 ( 11.847 -3.905 -10.278) 16.163 2.093 ( 1.141 -2.013 6.971) 7.345 2.174 ( 3.263 -2.706 6.764) 7.982 2.266 ( 2.772 -4.768 -10.861) 12.181 2.367 ( -0.426 -1.176 -12.143) 12.208 2.718 ( -3.529 3.581 3.805) 6.306 2.779 ( -3.694 2.539 -2.008) 4.912 2.941 ( 2.293 3.420 1.761) 4.478 2.967 ( 1.190 -0.069 -0.485) 1.287 3.236 ( -10.244 -0.769 3.238) 10.771 3.298 ( -10.165 0.492 -2.774) 10.548 3.495 ( -1.279 -1.748 3.948) 4.503 3.581 ( -3.867 0.463 -4.084) 5.643 4.060 ( -1.801 -0.504 3.165) 3.677 4.112 ( -1.068 -2.213 -2.367) 3.412 4.430 ( 7.170 0.814 3.267) 7.921 4.488 ( 7.261 0.272 -2.793) 7.785 5.393 ( -1.247 -2.131 7.443) 7.842 5.534 ( -0.959 -1.502 -7.183) 7.400 8.090 ( -0.655 2.801 6.788) 7.373 8.221 ( -0.534 1.597 -6.927) 7.129 ======================= Grid point 271 (88/105) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 1.462 6.055 6.932) 9.320 1.300 ( -1.353 7.243 -4.855) 8.824 1.834 ( 11.007 -4.662 9.533) 15.289 1.997 ( 8.119 -2.526 -5.364) 10.053 2.155 ( 3.382 -3.178 4.741) 6.634 2.261 ( 3.247 -2.252 5.088) 6.442 2.334 ( -2.438 1.535 -6.630) 7.229 2.367 ( 1.139 -2.101 -9.554) 9.848 2.671 ( 2.223 0.067 -1.045) 2.458 2.700 ( -1.423 2.162 -3.074) 4.019 2.870 ( -2.664 5.125 4.965) 7.617 2.968 ( 0.027 2.596 -4.331) 5.050 3.119 ( -9.629 -1.281 1.275) 9.797 3.148 ( -10.121 -0.482 -1.908) 10.311 3.496 ( -1.288 -0.754 1.957) 2.461 3.532 ( -1.573 1.288 -1.722) 2.664 4.083 ( 0.615 -2.119 5.407) 5.840 4.154 ( 0.678 -2.167 -1.954) 2.996 4.490 ( 4.130 0.517 3.774) 5.619 4.560 ( 4.141 -0.080 -3.311) 5.303 5.402 ( -1.194 -0.905 7.098) 7.255 5.542 ( -0.851 -0.813 -7.373) 7.467 8.043 ( -0.362 1.804 7.561) 7.781 8.191 ( -0.335 1.150 -7.886) 7.976 ======================= Grid point 272 (89/105) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 0.000 3.216) 3.216 1.219 ( 0.000 -0.000 -2.815) 2.815 1.950 ( -0.000 0.000 8.534) 8.534 2.081 ( 0.000 -0.000 -2.984) 2.984 2.231 ( 0.000 0.000 7.365) 7.365 2.279 ( 0.000 -0.000 0.115) 0.115 2.303 ( 0.000 -0.000 -2.337) 2.337 2.387 ( -0.000 0.000 -9.720) 9.720 2.685 ( 0.000 0.000 0.617) 0.617 2.716 ( 0.000 -0.000 1.452) 1.452 2.807 ( 0.000 -0.000 -4.059) 4.059 2.869 ( -0.000 0.000 -6.934) 6.934 3.074 ( -0.000 -0.000 1.966) 1.966 3.100 ( 0.000 -0.000 -0.803) 0.803 3.501 ( 0.000 0.000 0.050) 0.050 3.502 ( -0.000 -0.000 -0.121) 0.121 4.110 ( 0.000 0.000 5.954) 5.954 4.179 ( 0.000 -0.000 -1.275) 1.275 4.513 ( 0.000 -0.000 4.066) 4.066 4.587 ( 0.000 -0.000 -3.492) 3.492 5.400 ( 0.000 -0.000 7.104) 7.104 5.542 ( -0.000 -0.000 -7.591) 7.591 8.025 ( 0.000 -0.000 7.798) 7.798 8.179 ( 0.000 -0.000 -8.215) 8.215 ======================= Grid point 278 (90/105) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 10.653 -0.000 10.625) 15.046 1.575 ( 2.460 -0.000 -6.607) 7.051 1.756 ( 6.011 -0.000 3.472) 6.941 1.813 ( 9.640 -0.000 -3.877) 10.390 1.958 ( 1.738 -0.000 18.804) 18.884 2.128 ( 3.618 -0.000 -3.204) 4.833 2.159 ( 4.033 -0.000 -3.901) 5.611 2.304 ( 1.550 -0.000 -14.487) 14.569 2.795 ( -6.816 0.000 2.040) 7.114 2.809 ( -7.678 0.000 0.791) 7.718 2.955 ( 1.314 -0.000 2.349) 2.692 3.004 ( 2.384 -0.000 -2.842) 3.710 3.245 ( -7.003 0.000 4.901) 8.548 3.299 ( -8.352 0.000 0.850) 8.395 3.461 ( 0.575 -0.000 1.195) 1.326 3.580 ( -3.152 0.000 -7.998) 8.597 4.061 ( -4.810 0.000 0.053) 4.811 4.065 ( -3.259 0.000 -0.950) 3.395 4.451 ( 7.426 -0.000 3.183) 8.080 4.501 ( 7.284 -0.000 -2.090) 7.578 5.337 ( -0.860 0.000 8.937) 8.978 5.497 ( -0.908 0.000 -7.727) 7.780 8.150 ( -1.144 0.000 5.337) 5.458 8.252 ( -0.735 0.000 -5.210) 5.261 ======================= Grid point 279 (91/105) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 4.327 5.534 6.418) 9.515 1.549 ( -0.776 4.657 -1.577) 4.978 1.780 ( 12.532 4.120 10.023) 16.567 1.948 ( 13.099 0.644 -8.195) 15.465 2.065 ( 3.045 -4.416 11.039) 12.273 2.191 ( 5.385 -0.898 1.029) 5.555 2.250 ( 5.392 -3.225 -7.128) 9.502 2.344 ( 0.823 -1.322 -12.232) 12.330 2.678 ( -7.897 0.814 3.373) 8.626 2.722 ( -7.402 -0.964 -1.199) 7.560 2.983 ( 3.020 -0.105 2.660) 4.026 3.030 ( 3.135 1.564 -1.839) 3.957 3.106 ( -11.274 1.660 4.587) 12.284 3.178 ( -10.309 0.869 -2.295) 10.597 3.468 ( -0.505 -0.595 2.410) 2.533 3.556 ( -1.021 0.145 -5.377) 5.475 4.024 ( -1.725 -0.718 1.244) 2.244 4.054 ( -1.239 -2.235 -2.335) 3.462 4.519 ( 4.409 0.685 3.269) 5.531 4.572 ( 4.519 0.366 -2.265) 5.068 5.341 ( -1.160 -1.765 8.383) 8.644 5.496 ( -1.104 -1.243 -7.638) 7.817 8.118 ( -1.162 1.823 6.106) 6.478 8.234 ( -0.782 0.909 -5.952) 6.071 ======================= Grid point 280 (92/105) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 3.317 10.642 5.840) 12.584 1.428 ( -0.081 8.403 -1.555) 8.546 1.917 ( 9.264 -1.054 9.251) 13.135 2.095 ( 9.026 -0.254 -8.162) 12.172 2.146 ( 2.503 -2.224 7.911) 8.590 2.273 ( 2.392 -0.485 2.001) 3.156 2.318 ( -2.269 0.899 -2.212) 3.294 2.367 ( 3.678 -1.380 -10.974) 11.656 2.623 ( -4.264 -3.075 1.035) 5.358 2.678 ( -2.296 -2.466 -4.424) 5.561 2.878 ( -9.750 4.910 5.640) 12.287 2.990 ( -8.433 3.692 -5.451) 10.698 3.052 ( 4.355 -0.875 2.962) 5.339 3.105 ( 4.402 0.039 -2.678) 5.153 3.471 ( -0.559 -0.768 3.434) 3.563 3.540 ( -0.197 0.960 -3.565) 3.697 4.041 ( -0.316 -2.444 3.286) 4.108 4.098 ( -0.695 -3.732 -2.541) 4.568 4.539 ( 0.969 1.003 3.834) 4.080 4.602 ( 1.316 0.431 -2.763) 3.091 5.359 ( -1.163 -2.035 7.732) 8.080 5.508 ( -0.905 -1.672 -7.660) 7.892 8.071 ( -0.755 2.190 7.075) 7.445 8.206 ( -0.542 1.257 -7.084) 7.215 ======================= Grid point 281 (93/105) ======================= q-point: ( 0.50 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 3.027 8.376 3.022) 9.405 1.293 ( 1.253 7.406 -1.386) 7.638 1.976 ( 0.222 2.740 9.209) 9.610 2.097 ( -3.463 4.278 -0.700) 5.548 2.234 ( 2.052 -3.511 4.566) 6.114 2.266 ( 1.140 -2.976 -1.000) 3.340 2.290 ( -2.897 2.987 -2.480) 4.844 2.385 ( -0.927 0.737 -7.435) 7.529 2.642 ( -1.620 -2.729 1.364) 3.454 2.663 ( -5.927 0.618 0.299) 5.967 2.796 ( -0.837 -0.638 -3.846) 3.987 2.852 ( -0.975 -1.008 -7.085) 7.222 3.148 ( 9.159 0.034 2.271) 9.436 3.186 ( 9.214 0.821 -1.799) 9.424 3.488 ( 1.394 -0.991 2.329) 2.890 3.526 ( 1.209 1.176 -1.786) 2.456 4.075 ( -1.662 -2.437 4.632) 5.492 4.138 ( -2.269 -2.823 -1.786) 4.038 4.510 ( -2.414 1.351 4.683) 5.439 4.588 ( -1.786 0.981 -3.320) 3.895 5.382 ( -0.314 -1.824 7.374) 7.603 5.528 ( -0.148 -1.505 -7.782) 7.928 8.034 ( -0.326 1.249 7.678) 7.786 8.184 ( -0.206 0.742 -7.958) 7.995 ======================= Grid point 282 (94/105) ======================= q-point: (-0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 1.114 3.787 4.396) 5.908 1.253 ( 2.151 -0.090 -4.339) 4.844 1.807 ( -9.640 7.559 10.990) 16.457 1.982 ( -5.030 5.101 -5.569) 9.073 2.169 ( -2.893 2.946 4.541) 6.137 2.258 ( -3.200 2.086 6.579) 7.608 2.343 ( 3.038 -1.296 -5.123) 6.096 2.375 ( 0.109 -1.146 -9.377) 9.448 2.604 ( -4.409 -0.907 -0.684) 4.553 2.652 ( -0.320 -3.369 -4.804) 5.876 2.822 ( 0.903 -3.192 3.731) 4.992 2.931 ( 1.032 -3.022 -6.467) 7.212 3.268 ( 9.439 0.270 1.564) 9.572 3.301 ( 10.256 0.642 -1.933) 10.457 3.539 ( 4.293 1.085 1.070) 4.555 3.548 ( 5.415 -1.041 0.148) 5.517 4.069 ( -3.607 -1.110 5.213) 6.435 4.134 ( -3.502 -1.461 -1.569) 4.106 4.437 ( -5.032 1.566 4.931) 7.218 4.523 ( -4.216 2.121 -3.894) 6.118 5.411 ( 0.681 -1.235 7.010) 7.151 5.552 ( 0.566 -0.778 -7.486) 7.548 8.025 ( -0.012 -0.495 7.845) 7.861 8.180 ( 0.068 -0.403 -8.299) 8.309 ======================= Grid point 283 (95/105) ======================= q-point: (-0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.528 -4.775 9.293) 10.461 1.338 ( 1.227 -7.035 -7.421) 10.299 1.554 ( -7.870 8.459 13.349) 17.655 1.792 ( -5.929 7.612 -11.455) 14.977 2.122 ( 0.455 2.258 8.266) 8.581 2.177 ( -2.685 1.926 8.607) 9.220 2.328 ( -0.586 4.683 -12.560) 13.417 2.384 ( 0.509 0.123 -12.246) 12.257 2.649 ( 0.173 -6.643 4.413) 7.977 2.735 ( 0.764 -5.345 -4.131) 6.799 2.872 ( -0.513 -2.302 4.693) 5.252 2.962 ( 0.060 -0.445 -4.098) 4.123 3.351 ( 4.519 0.656 1.622) 4.846 3.390 ( 4.312 0.067 -2.512) 4.991 3.576 ( 5.138 3.043 4.825) 7.677 3.645 ( 6.990 0.102 -2.458) 7.410 4.055 ( -1.656 -2.472 5.067) 5.876 4.123 ( -1.138 -1.581 -1.965) 2.767 4.344 ( -5.489 1.246 3.924) 6.861 4.421 ( -4.990 2.829 -4.055) 7.025 5.429 ( 0.715 0.449 6.755) 6.807 5.562 ( 0.539 0.518 -6.972) 7.012 8.050 ( 0.162 -2.295 7.532) 7.876 8.198 ( 0.179 -1.502 -7.937) 8.080 ======================= Grid point 284 (96/105) ======================= q-point: (-0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 0.000 -11.846 11.870) 16.770 1.361 ( -0.000 7.596 14.594) 16.453 1.497 ( 0.000 -10.167 -6.503) 12.069 1.622 ( -0.000 7.196 -12.783) 14.669 2.086 ( -0.000 1.884 4.617) 4.987 2.125 ( -0.000 3.212 10.508) 10.988 2.233 ( -0.000 5.425 -10.479) 11.800 2.369 ( -0.000 2.143 -14.133) 14.294 2.770 ( 0.000 -6.343 3.593) 7.290 2.833 ( 0.000 -5.260 -2.792) 5.955 2.896 ( 0.000 -1.615 4.422) 4.708 2.962 ( -0.000 0.272 -2.128) 2.146 3.357 ( -0.000 1.787 2.468) 3.047 3.413 ( -0.000 0.085 -3.253) 3.254 3.538 ( -0.000 4.576 7.816) 9.057 3.681 ( -0.000 0.940 -6.552) 6.619 4.113 ( 0.000 -3.795 4.400) 5.811 4.165 ( 0.000 -2.386 -1.003) 2.588 4.280 ( -0.000 1.030 2.129) 2.365 4.333 ( -0.000 1.993 -3.652) 4.161 5.410 ( -0.000 2.249 7.257) 7.598 5.547 ( -0.000 1.509 -6.954) 7.115 8.099 ( 0.000 -3.115 6.676) 7.367 8.228 ( 0.000 -1.772 -6.886) 7.111 ======================= Grid point 287 (97/105) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 0.530 -0.000 1.126) 1.245 1.593 ( 5.154 -0.000 1.774) 5.450 1.969 ( 6.893 -0.000 4.625) 8.301 2.009 ( 3.170 -0.000 9.444) 9.962 2.133 ( 9.701 -0.000 2.077) 9.921 2.286 ( 5.336 -0.000 -1.590) 5.568 2.287 ( 8.754 -0.000 -3.262) 9.342 2.358 ( 2.504 -0.000 -10.573) 10.866 2.587 ( -7.756 0.000 -0.372) 7.765 2.587 ( -8.571 0.000 -0.939) 8.622 2.985 ( -10.965 0.000 4.686) 11.925 3.037 ( 5.499 -0.000 3.382) 6.455 3.044 ( -6.892 0.000 -1.337) 7.020 3.108 ( 2.214 -0.000 -3.884) 4.470 3.457 ( -0.218 0.000 2.869) 2.877 3.554 ( 0.223 -0.000 -5.932) 5.936 4.004 ( -0.326 0.000 0.293) 0.438 4.021 ( -0.766 0.000 -1.909) 2.057 4.557 ( 0.664 -0.000 3.183) 3.251 4.607 ( 0.780 -0.000 -2.278) 2.408 5.314 ( -0.877 0.000 8.565) 8.609 5.471 ( -1.041 0.000 -7.779) 7.848 8.118 ( -1.231 0.000 6.093) 6.216 8.232 ( -0.747 0.000 -5.733) 5.781 ======================= Grid point 288 (98/105) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 1.968 5.307 2.382) 6.141 1.584 ( 4.580 8.017 1.212) 9.312 2.011 ( 5.441 0.407 8.319) 9.949 2.089 ( 0.435 -3.613 3.129) 4.799 2.210 ( 3.193 0.658 1.151) 3.457 2.274 ( -4.864 3.955 2.172) 6.635 2.365 ( 4.211 1.225 -2.797) 5.202 2.383 ( -0.429 -0.862 -4.515) 4.616 2.532 ( 0.578 -2.237 -2.686) 3.543 2.593 ( 0.374 -4.346 -6.318) 7.677 2.828 ( -8.471 2.900 4.833) 10.174 2.926 ( -8.187 1.757 -4.732) 9.618 3.131 ( 8.372 -0.586 2.499) 8.757 3.171 ( 5.327 -1.086 -1.583) 5.663 3.474 ( 3.203 -0.050 3.533) 4.768 3.561 ( 1.742 0.568 -4.904) 5.235 4.008 ( -0.321 -0.785 0.728) 1.118 4.034 ( -1.035 -2.272 -1.918) 3.148 4.540 ( -2.491 0.347 3.579) 4.374 4.597 ( -2.360 -0.206 -2.536) 3.470 5.317 ( -0.716 -1.426 8.169) 8.323 5.471 ( -0.778 -1.304 -7.807) 7.954 8.092 ( -0.856 1.436 6.700) 6.906 8.217 ( -0.516 0.764 -6.356) 6.422 ======================= Grid point 289 (99/105) ======================= q-point: ( 0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 3.151 9.391 1.310) 9.991 1.471 ( 4.452 11.180 2.284) 12.249 2.019 ( -4.330 3.836 9.680) 11.277 2.123 ( -3.754 2.839 1.556) 4.957 2.150 ( -1.057 -4.033 3.704) 5.577 2.236 ( 1.404 -1.255 -3.814) 4.254 2.322 ( -2.397 2.828 0.049) 3.707 2.394 ( 0.107 0.891 -4.790) 4.873 2.602 ( 1.815 -1.390 1.135) 2.552 2.628 ( -1.640 0.807 -2.001) 2.710 2.761 ( -1.274 -2.065 -3.585) 4.329 2.814 ( -3.274 -0.278 -6.892) 7.636 3.242 ( 5.362 -1.625 2.073) 5.974 3.277 ( 6.503 -2.322 -1.256) 7.019 3.542 ( 8.635 0.718 2.521) 9.024 3.588 ( 5.931 1.479 -2.195) 6.495 4.010 ( -3.012 -1.314 1.676) 3.689 4.047 ( -4.079 -2.728 -2.008) 5.302 4.490 ( -3.829 0.781 4.869) 6.243 4.562 ( -3.537 -0.183 -2.867) 4.557 5.341 ( -0.344 -2.259 7.791) 8.119 5.494 ( -0.273 -2.121 -7.994) 8.275 8.055 ( -0.421 1.779 7.381) 7.605 8.196 ( -0.245 1.021 -7.308) 7.383 ======================= Grid point 290 (100/105) ======================= q-point: (-0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 2.288 10.957 1.972) 11.365 1.356 ( 2.547 8.113 -0.880) 8.549 1.833 ( -6.476 7.232 11.557) 15.093 2.021 ( -3.412 5.075 -7.223) 9.464 2.181 ( 0.546 0.730 6.456) 6.520 2.248 ( -3.111 1.465 6.498) 7.352 2.310 ( 0.815 -5.090 0.059) 5.156 2.380 ( 1.315 0.871 -9.455) 9.586 2.566 ( -2.044 0.976 -1.536) 2.736 2.623 ( -0.207 1.011 -6.521) 6.602 2.774 ( -0.046 -3.355 2.238) 4.033 2.882 ( 0.820 -4.393 -7.536) 8.761 3.321 ( 2.102 -2.266 2.616) 4.049 3.375 ( 3.051 -1.661 -3.027) 4.608 3.658 ( 9.017 2.367 1.270) 9.409 3.664 ( 12.231 1.017 0.803) 12.299 3.965 ( -7.866 -1.937 3.329) 8.758 4.029 ( -5.965 -3.403 -2.888) 7.450 4.422 ( -2.889 2.211 6.276) 7.254 4.514 ( -2.586 1.426 -3.423) 4.521 5.382 ( 0.130 -2.637 7.422) 7.877 5.530 ( 0.151 -2.159 -7.928) 8.219 8.028 ( -0.126 0.949 7.815) 7.873 8.181 ( -0.050 0.508 -8.107) 8.123 ======================= Grid point 291 (101/105) ======================= q-point: (-0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.000 5.186 4.884) 7.124 1.290 ( -0.000 0.815 -5.237) 5.300 1.654 ( -0.000 8.836 13.300) 15.968 1.887 ( -0.000 7.532 -10.925) 13.270 2.172 ( -0.000 1.217 9.009) 9.091 2.182 ( -0.000 2.889 9.371) 9.806 2.378 ( 0.000 -0.190 -9.525) 9.527 2.386 ( 0.000 -0.096 -12.274) 12.274 2.550 ( 0.000 -3.031 3.593) 4.701 2.653 ( 0.000 -4.273 -5.781) 7.189 2.831 ( 0.000 -2.816 4.451) 5.267 2.943 ( 0.000 -2.227 -6.441) 6.815 3.366 ( 0.000 -1.404 2.009) 2.451 3.411 ( 0.000 -0.574 -2.729) 2.789 3.677 ( -0.000 3.239 3.817) 5.006 3.733 ( -0.000 2.749 -2.333) 3.606 3.954 ( 0.000 -5.234 6.492) 8.339 4.051 ( 0.000 -4.213 -3.594) 5.538 4.353 ( -0.000 3.265 6.152) 6.965 4.453 ( -0.000 3.605 -4.158) 5.504 5.422 ( 0.000 -1.717 6.925) 7.135 5.561 ( 0.000 -1.082 -7.392) 7.471 8.025 ( 0.000 -0.702 7.892) 7.923 8.181 ( 0.000 -0.572 -8.384) 8.403 ======================= Grid point 296 (102/105) ======================= q-point: ( 0.38 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 3.784 -0.000 4.505) 5.883 1.718 ( 4.983 -0.000 -2.091) 5.404 2.033 ( -1.248 0.000 4.049) 4.237 2.053 ( -2.273 0.000 4.250) 4.820 2.212 ( -2.427 0.000 11.355) 11.611 2.291 ( 0.373 -0.000 2.587) 2.614 2.316 ( -4.863 0.000 -1.556) 5.106 2.420 ( 2.618 -0.000 -6.090) 6.629 2.575 ( 5.300 -0.000 -7.142) 8.893 2.579 ( 3.494 -0.000 -5.662) 6.653 2.758 ( -6.443 0.000 3.946) 7.555 2.845 ( -6.905 0.000 -4.728) 8.369 3.194 ( 0.991 -0.000 2.738) 2.912 3.226 ( 6.981 -0.000 -0.530) 7.002 3.560 ( 9.830 -0.000 1.325) 9.919 3.612 ( 6.056 -0.000 -3.743) 7.119 3.993 ( -2.378 0.000 -0.572) 2.446 4.003 ( -0.621 0.000 -1.311) 1.451 4.495 ( -4.573 0.000 3.163) 5.560 4.545 ( -4.960 0.000 -2.359) 5.493 5.298 ( -0.351 0.000 8.117) 8.125 5.451 ( -0.517 0.000 -7.731) 7.748 8.095 ( -0.618 0.000 6.712) 6.741 8.218 ( -0.333 0.000 -6.163) 6.172 ======================= Grid point 297 (103/105) ======================= q-point: ( 0.50 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 4.119 5.759 4.027) 8.146 1.700 ( 3.827 8.507 -0.082) 9.329 1.980 ( -6.838 1.300 6.993) 9.867 2.027 ( -3.613 -2.769 2.033) 4.985 2.196 ( 2.863 1.583 5.251) 6.187 2.246 ( -0.233 1.278 -1.692) 2.133 2.310 ( -2.826 0.033 4.362) 5.198 2.424 ( 1.224 1.738 -4.344) 4.836 2.629 ( 3.506 -1.173 -4.392) 5.741 2.638 ( 0.796 1.377 -0.953) 1.854 2.702 ( -1.448 -2.328 -2.772) 3.899 2.762 ( -4.941 0.271 -6.253) 7.974 3.221 ( -0.035 -2.763 4.865) 5.595 3.302 ( 2.861 -1.696 -3.557) 4.869 3.689 ( 10.901 0.514 1.393) 11.002 3.716 ( 10.549 0.410 -1.086) 10.612 3.949 ( -6.085 -0.688 -0.470) 6.142 3.970 ( -4.133 1.327 -2.380) 4.950 4.444 ( -3.423 -0.350 3.838) 5.154 4.499 ( -3.676 -1.520 -2.265) 4.578 5.306 ( -0.158 -1.339 7.931) 8.045 5.459 ( -0.209 -1.447 -7.854) 7.989 8.078 ( -0.270 1.271 7.071) 7.189 8.209 ( -0.141 0.700 -6.616) 6.655 ======================= Grid point 298 (104/105) ======================= q-point: (-0.38 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -0.000 10.826 1.507) 10.931 1.545 ( -0.000 11.680 1.840) 11.824 1.885 ( -0.000 4.167 10.502) 11.299 2.036 ( 0.000 -0.628 -4.435) 4.480 2.211 ( -0.000 0.213 4.054) 4.059 2.246 ( -0.000 2.784 7.574) 8.070 2.254 ( 0.000 -1.805 -0.812) 1.979 2.406 ( -0.000 1.305 -6.945) 7.066 2.586 ( -0.000 2.876 0.462) 2.912 2.666 ( -0.000 3.050 -6.847) 7.496 2.709 ( 0.000 -3.770 0.040) 3.770 2.803 ( 0.000 -5.500 -7.702) 9.464 3.278 ( 0.000 -3.615 4.219) 5.556 3.354 ( 0.000 -2.420 -3.906) 4.595 3.790 ( -0.000 3.509 3.164) 4.725 3.810 ( 0.000 -2.744 5.129) 5.817 3.858 ( -0.000 4.454 -3.904) 5.923 3.908 ( 0.000 -3.897 -4.759) 6.151 4.426 ( -0.000 0.341 5.546) 5.556 4.501 ( 0.000 -0.938 -2.641) 2.802 5.338 ( 0.000 -2.447 7.760) 8.137 5.491 ( 0.000 -2.385 -8.087) 8.431 8.050 ( -0.000 1.666 7.513) 7.696 8.193 ( -0.000 0.953 -7.418) 7.479 ======================= Grid point 306 (105/105) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -0.000 0.000 4.799) 4.799 1.806 ( 0.000 -0.000 -1.487) 1.487 1.938 ( 0.000 -0.000 6.534) 6.534 1.977 ( 0.000 -0.000 2.114) 2.114 2.223 ( 0.000 -0.000 1.091) 1.091 2.260 ( 0.000 -0.000 -3.209) 3.209 2.289 ( -0.000 0.000 13.897) 13.897 2.455 ( 0.000 -0.000 -4.701) 4.701 2.627 ( -0.000 0.000 -3.944) 3.944 2.672 ( 0.000 -0.000 1.002) 1.002 2.680 ( 0.000 -0.000 -9.604) 9.604 2.716 ( -0.000 0.000 -2.971) 2.971 3.192 ( 0.000 -0.000 6.293) 6.293 3.303 ( 0.000 -0.000 -5.177) 5.177 3.773 ( 0.000 -0.000 1.966) 1.966 3.830 ( 0.000 -0.000 -3.857) 3.857 3.864 ( -0.000 0.000 4.217) 4.217 3.959 ( 0.000 -0.000 -5.244) 5.244 4.416 ( 0.000 -0.000 2.756) 2.756 4.453 ( 0.000 -0.000 -1.653) 1.653 5.294 ( 0.000 -0.000 7.923) 7.923 5.445 ( 0.000 -0.000 -7.692) 7.692 8.087 ( 0.000 -0.000 6.936) 6.936 8.214 ( 0.000 -0.000 -6.316) 6.316 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 270.381 214.572 202.192 0.000 0.000 -0.000 3/13824 20.0 47.269 38.585 40.307 0.000 0.000 -0.000 3/13824 30.0 19.800 16.797 18.313 0.000 0.000 -0.000 3/13824 40.0 11.866 10.224 11.462 0.000 0.000 -0.000 3/13824 50.0 8.470 7.303 8.340 0.000 0.000 -0.000 3/13824 60.0 6.631 5.692 6.588 0.000 0.000 -0.000 3/13824 70.0 5.478 4.675 5.471 0.000 0.000 -0.000 3/13824 80.0 4.683 3.976 4.697 0.000 0.000 -0.000 3/13824 90.0 4.099 3.465 4.127 0.000 0.000 -0.000 3/13824 100.0 3.649 3.074 3.690 0.000 0.000 -0.000 3/13824 110.0 3.292 2.765 3.341 0.000 0.000 -0.000 3/13824 120.0 3.000 2.515 3.057 0.000 0.000 -0.000 3/13824 130.0 2.758 2.307 2.820 0.000 0.000 -0.000 3/13824 140.0 2.552 2.132 2.618 0.000 0.000 -0.000 3/13824 150.0 2.376 1.982 2.445 0.000 0.000 -0.000 3/13824 160.0 2.223 1.852 2.293 0.000 0.000 -0.000 3/13824 170.0 2.088 1.739 2.160 0.000 0.000 -0.000 3/13824 180.0 1.969 1.639 2.042 0.000 0.000 -0.000 3/13824 190.0 1.864 1.550 1.937 0.000 0.000 -0.000 3/13824 200.0 1.769 1.470 1.842 0.000 0.000 -0.000 3/13824 210.0 1.683 1.398 1.756 0.000 0.000 -0.000 3/13824 220.0 1.606 1.333 1.678 0.000 0.000 -0.000 3/13824 230.0 1.535 1.274 1.606 0.000 0.000 -0.000 3/13824 240.0 1.470 1.220 1.541 0.000 0.000 -0.000 3/13824 250.0 1.411 1.170 1.480 0.000 0.000 -0.000 3/13824 260.0 1.356 1.125 1.425 0.000 0.000 -0.000 3/13824 270.0 1.305 1.082 1.373 0.000 0.000 -0.000 3/13824 280.0 1.258 1.043 1.325 0.000 0.000 -0.000 3/13824 290.0 1.215 1.007 1.280 0.000 0.000 -0.000 3/13824 300.0 1.174 0.973 1.238 0.000 0.000 -0.000 3/13824 310.0 1.136 0.941 1.199 0.000 0.000 -0.000 3/13824 320.0 1.100 0.912 1.162 0.000 0.000 -0.000 3/13824 330.0 1.067 0.884 1.128 0.000 0.000 -0.000 3/13824 340.0 1.035 0.858 1.095 0.000 0.000 -0.000 3/13824 350.0 1.005 0.833 1.064 0.000 0.000 -0.000 3/13824 360.0 0.977 0.810 1.035 0.000 0.000 -0.000 3/13824 370.0 0.951 0.788 1.008 0.000 0.000 -0.000 3/13824 380.0 0.926 0.767 0.982 0.000 0.000 -0.000 3/13824 390.0 0.902 0.747 0.957 0.000 0.000 -0.000 3/13824 400.0 0.879 0.728 0.933 0.000 0.000 -0.000 3/13824 410.0 0.858 0.710 0.911 0.000 0.000 -0.000 3/13824 420.0 0.837 0.693 0.889 0.000 0.000 -0.000 3/13824 430.0 0.818 0.677 0.869 0.000 0.000 -0.000 3/13824 440.0 0.799 0.662 0.850 0.000 0.000 -0.000 3/13824 450.0 0.781 0.647 0.831 0.000 0.000 -0.000 3/13824 460.0 0.764 0.633 0.813 0.000 0.000 -0.000 3/13824 470.0 0.748 0.619 0.796 0.000 0.000 -0.000 3/13824 480.0 0.733 0.606 0.780 0.000 0.000 -0.000 3/13824 490.0 0.718 0.594 0.764 0.000 0.000 -0.000 3/13824 500.0 0.703 0.582 0.749 0.000 0.000 -0.000 3/13824 510.0 0.689 0.571 0.734 0.000 0.000 -0.000 3/13824 520.0 0.676 0.560 0.720 0.000 0.000 -0.000 3/13824 530.0 0.663 0.549 0.707 0.000 0.000 -0.000 3/13824 540.0 0.651 0.539 0.694 0.000 0.000 -0.000 3/13824 550.0 0.639 0.529 0.682 0.000 0.000 -0.000 3/13824 560.0 0.628 0.520 0.670 0.000 0.000 -0.000 3/13824 570.0 0.617 0.511 0.658 0.000 0.000 -0.000 3/13824 580.0 0.606 0.502 0.647 0.000 0.000 -0.000 3/13824 590.0 0.596 0.493 0.636 0.000 0.000 -0.000 3/13824 600.0 0.586 0.485 0.625 0.000 0.000 -0.000 3/13824 610.0 0.576 0.477 0.615 0.000 0.000 -0.000 3/13824 620.0 0.567 0.469 0.605 0.000 0.000 -0.000 3/13824 630.0 0.558 0.462 0.596 0.000 0.000 -0.000 3/13824 640.0 0.549 0.455 0.587 0.000 0.000 -0.000 3/13824 650.0 0.541 0.448 0.578 0.000 0.000 -0.000 3/13824 660.0 0.533 0.441 0.569 0.000 0.000 -0.000 3/13824 670.0 0.525 0.434 0.561 0.000 0.000 -0.000 3/13824 680.0 0.517 0.428 0.552 0.000 0.000 -0.000 3/13824 690.0 0.510 0.422 0.544 0.000 0.000 -0.000 3/13824 700.0 0.502 0.416 0.537 0.000 0.000 -0.000 3/13824 710.0 0.495 0.410 0.529 0.000 0.000 -0.000 3/13824 720.0 0.488 0.404 0.522 0.000 0.000 -0.000 3/13824 730.0 0.482 0.399 0.515 0.000 0.000 -0.000 3/13824 740.0 0.475 0.393 0.508 0.000 0.000 -0.000 3/13824 750.0 0.469 0.388 0.501 0.000 0.000 -0.000 3/13824 760.0 0.463 0.383 0.495 0.000 0.000 -0.000 3/13824 770.0 0.457 0.378 0.488 0.000 0.000 -0.000 3/13824 780.0 0.451 0.373 0.482 0.000 0.000 -0.000 3/13824 790.0 0.445 0.368 0.476 0.000 0.000 -0.000 3/13824 800.0 0.439 0.364 0.470 0.000 0.000 -0.000 3/13824 810.0 0.434 0.359 0.464 0.000 0.000 -0.000 3/13824 820.0 0.429 0.355 0.459 0.000 0.000 -0.000 3/13824 830.0 0.424 0.351 0.453 0.000 0.000 -0.000 3/13824 840.0 0.419 0.346 0.448 0.000 0.000 -0.000 3/13824 850.0 0.414 0.342 0.443 0.000 0.000 -0.000 3/13824 860.0 0.409 0.338 0.438 0.000 0.000 -0.000 3/13824 870.0 0.404 0.334 0.433 0.000 0.000 -0.000 3/13824 880.0 0.400 0.331 0.428 0.000 0.000 -0.000 3/13824 890.0 0.395 0.327 0.423 0.000 0.000 -0.000 3/13824 900.0 0.391 0.323 0.418 0.000 0.000 -0.000 3/13824 910.0 0.386 0.320 0.414 0.000 0.000 -0.000 3/13824 920.0 0.382 0.316 0.409 0.000 0.000 -0.000 3/13824 930.0 0.378 0.313 0.405 0.000 0.000 -0.000 3/13824 940.0 0.374 0.310 0.401 0.000 0.000 -0.000 3/13824 950.0 0.370 0.306 0.396 0.000 0.000 -0.000 3/13824 960.0 0.366 0.303 0.392 0.000 0.000 -0.000 3/13824 970.0 0.362 0.300 0.388 0.000 0.000 -0.000 3/13824 980.0 0.359 0.297 0.384 0.000 0.000 -0.000 3/13824 990.0 0.355 0.294 0.380 0.000 0.000 -0.000 3/13824 1000.0 0.352 0.291 0.377 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:39:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|