----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:09:03]------------------------- 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 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.856659495000000 2.856659495000000 3.782799775000000 b 2.856659495000000 -2.856659495000000 3.782799775000000 c 2.856659495000000 2.856659495000000 -3.782799775000000 Atomic positions (fractional): *1 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 2 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 *3 H 0.20388653407497 0.20388653407497 0.40777306814994 1.008 4 H 0.79611346592503 0.79611346592503 0.59222693185006 1.008 5 H 0.20388653407497 0.79611346592503 1.00000000000000 1.008 6 H 0.79611346592503 0.20388653407497 1.00000000000000 1.008 *7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.713318989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.713318989999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.565599550000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 1 4 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 2 *5 H 0.20388653407497 0.20388653407497 0.00000000000000 1.008 > 3 6 H 0.29611346592503 0.29611346592503 0.50000000000000 1.008 > 4 7 H 0.29611346592503 0.70388653407497 0.50000000000000 1.008 > 5 8 H 0.70388653407497 0.29611346592503 0.50000000000000 1.008 > 6 9 H 0.70388653407497 0.70388653407497 0.50000000000000 1.008 > 3 10 H 0.79611346592503 0.79611346592503 0.00000000000000 1.008 > 4 11 H 0.79611346592503 0.20388653407497 0.00000000000000 1.008 > 5 12 H 0.20388653407497 0.79611346592503 0.00000000000000 1.008 > 6 *13 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 7 14 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.426637979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.426637979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.131199100000000 Atomic positions (fractional): *1 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 1 9 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 2 10 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 2 11 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 2 12 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 2 13 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 2 14 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 2 15 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 2 16 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 2 17 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 1 22 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 1 23 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 1 24 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 1 25 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 2 26 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 2 27 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 2 28 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 2 29 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 2 30 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 2 31 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 2 32 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 2 *33 H 0.10194326703749 0.10194326703749 0.00000000000000 1.008 > 3 34 H 0.60194326703749 0.10194326703749 0.00000000000000 1.008 > 3 35 H 0.10194326703749 0.60194326703749 0.00000000000000 1.008 > 3 36 H 0.60194326703749 0.60194326703749 0.00000000000000 1.008 > 3 37 H 0.10194326703749 0.10194326703749 0.50000000000000 1.008 > 3 38 H 0.60194326703749 0.10194326703749 0.50000000000000 1.008 > 3 39 H 0.10194326703749 0.60194326703749 0.50000000000000 1.008 > 3 40 H 0.60194326703749 0.60194326703749 0.50000000000000 1.008 > 3 41 H 0.14805673296251 0.14805673296251 0.25000000000000 1.008 > 4 42 H 0.64805673296251 0.14805673296251 0.25000000000000 1.008 > 4 43 H 0.14805673296251 0.64805673296251 0.25000000000000 1.008 > 4 44 H 0.64805673296251 0.64805673296251 0.25000000000000 1.008 > 4 45 H 0.14805673296251 0.14805673296251 0.75000000000000 1.008 > 4 46 H 0.64805673296251 0.14805673296251 0.75000000000000 1.008 > 4 47 H 0.14805673296251 0.64805673296251 0.75000000000000 1.008 > 4 48 H 0.64805673296251 0.64805673296251 0.75000000000000 1.008 > 4 49 H 0.14805673296251 0.35194326703749 0.25000000000000 1.008 > 5 50 H 0.64805673296251 0.35194326703749 0.25000000000000 1.008 > 5 51 H 0.14805673296251 0.85194326703749 0.25000000000000 1.008 > 5 52 H 0.64805673296251 0.85194326703749 0.25000000000000 1.008 > 5 53 H 0.14805673296251 0.35194326703749 0.75000000000000 1.008 > 5 54 H 0.64805673296251 0.35194326703749 0.75000000000000 1.008 > 5 55 H 0.14805673296251 0.85194326703749 0.75000000000000 1.008 > 5 56 H 0.64805673296251 0.85194326703749 0.75000000000000 1.008 > 5 57 H 0.35194326703749 0.14805673296251 0.25000000000000 1.008 > 6 58 H 0.85194326703749 0.14805673296251 0.25000000000000 1.008 > 6 59 H 0.35194326703749 0.64805673296251 0.25000000000000 1.008 > 6 60 H 0.85194326703749 0.64805673296251 0.25000000000000 1.008 > 6 61 H 0.35194326703749 0.14805673296251 0.75000000000000 1.008 > 6 62 H 0.85194326703749 0.14805673296251 0.75000000000000 1.008 > 6 63 H 0.35194326703749 0.64805673296251 0.75000000000000 1.008 > 6 64 H 0.85194326703749 0.64805673296251 0.75000000000000 1.008 > 6 65 H 0.35194326703749 0.35194326703749 0.25000000000000 1.008 > 3 66 H 0.85194326703749 0.35194326703749 0.25000000000000 1.008 > 3 67 H 0.35194326703749 0.85194326703749 0.25000000000000 1.008 > 3 68 H 0.85194326703749 0.85194326703749 0.25000000000000 1.008 > 3 69 H 0.35194326703749 0.35194326703749 0.75000000000000 1.008 > 3 70 H 0.85194326703749 0.35194326703749 0.75000000000000 1.008 > 3 71 H 0.35194326703749 0.85194326703749 0.75000000000000 1.008 > 3 72 H 0.85194326703749 0.85194326703749 0.75000000000000 1.008 > 3 73 H 0.39805673296251 0.39805673296251 0.00000000000000 1.008 > 4 74 H 0.89805673296251 0.39805673296251 0.00000000000000 1.008 > 4 75 H 0.39805673296251 0.89805673296251 0.00000000000000 1.008 > 4 76 H 0.89805673296251 0.89805673296251 0.00000000000000 1.008 > 4 77 H 0.39805673296251 0.39805673296251 0.50000000000000 1.008 > 4 78 H 0.89805673296251 0.39805673296251 0.50000000000000 1.008 > 4 79 H 0.39805673296251 0.89805673296251 0.50000000000000 1.008 > 4 80 H 0.89805673296251 0.89805673296251 0.50000000000000 1.008 > 4 81 H 0.39805673296251 0.10194326703749 0.00000000000000 1.008 > 5 82 H 0.89805673296251 0.10194326703749 0.00000000000000 1.008 > 5 83 H 0.39805673296251 0.60194326703749 0.00000000000000 1.008 > 5 84 H 0.89805673296251 0.60194326703749 0.00000000000000 1.008 > 5 85 H 0.39805673296251 0.10194326703749 0.50000000000000 1.008 > 5 86 H 0.89805673296251 0.10194326703749 0.50000000000000 1.008 > 5 87 H 0.39805673296251 0.60194326703749 0.50000000000000 1.008 > 5 88 H 0.89805673296251 0.60194326703749 0.50000000000000 1.008 > 5 89 H 0.10194326703749 0.39805673296251 0.00000000000000 1.008 > 6 90 H 0.60194326703749 0.39805673296251 0.00000000000000 1.008 > 6 91 H 0.10194326703749 0.89805673296251 0.00000000000000 1.008 > 6 92 H 0.60194326703749 0.89805673296251 0.00000000000000 1.008 > 6 93 H 0.10194326703749 0.39805673296251 0.50000000000000 1.008 > 6 94 H 0.60194326703749 0.39805673296251 0.50000000000000 1.008 > 6 95 H 0.10194326703749 0.89805673296251 0.50000000000000 1.008 > 6 96 H 0.60194326703749 0.89805673296251 0.50000000000000 1.008 > 6 *97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 7 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 7 99 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 7 100 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 7 101 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 7 102 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 7 103 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 7 104 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 7 105 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 7 106 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 7 107 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 7 108 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 7 109 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 7 110 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 7 111 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 7 112 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0588414 0.0000000 0.0000000 0.0000000 3.0588414 0.0000000 0.0000000 0.0000000 2.8422272 -------------------------- Born effective charges -------------------------- 1 K 1.0298574 0.0000000 0.0000000 0.0000000 1.0298574 0.0000000 0.0000000 0.0000000 1.0954804 2 K 1.0298574 0.0000000 0.0000000 0.0000000 1.0298574 0.0000000 0.0000000 0.0000000 1.0954804 3 H -0.4470838 -0.4692866 0.0000000 -0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 4 H -0.4470838 -0.4692866 0.0000000 -0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 5 H -0.4470838 0.4692866 0.0000000 0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 6 H -0.4470838 0.4692866 0.0000000 0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 7 Pd -0.2713798 0.0000000 0.0000000 0.0000000 -0.2713798 0.0000000 0.0000000 0.0000000 -1.2052763 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 306 Number of blocks in projector: 308 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 106 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 69 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (306, 299), data: False |-- (63, 62), data: True |-- (68, 65), data: True |-- (69, 69), data: True |-- (106, 103), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.186 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.192 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 306 Number of blocks in projector: 308 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 106 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 69 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (306, 299), data: False |-- (63, 62), data: True |-- (68, 65), data: True |-- (69, 69), data: True |-- (106, 103), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:09:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:09:08]------------------------- 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 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.856659495000000 2.856659495000000 3.782799775000000 b 2.856659495000000 -2.856659495000000 3.782799775000000 c 2.856659495000000 2.856659495000000 -3.782799775000000 Atomic positions (fractional): 1 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 2 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 3 H 0.20388653407497 0.20388653407497 0.40777306814994 1.008 4 H 0.79611346592503 0.79611346592503 0.59222693185006 1.008 5 H 0.20388653407497 0.79611346592503 1.00000000000000 1.008 6 H 0.79611346592503 0.20388653407497 1.00000000000000 1.008 7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.426637979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.426637979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.131199100000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 1 9 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 9 10 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 9 11 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 9 12 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 9 13 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 9 14 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 9 15 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 9 16 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 9 17 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 1 22 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 1 23 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 1 24 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 1 25 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 9 26 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 9 27 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 9 28 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 9 29 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 9 30 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 9 31 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 9 32 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 9 33 H 0.10194326703749 0.10194326703749 0.00000000000000 1.008 > 33 34 H 0.60194326703749 0.10194326703749 0.00000000000000 1.008 > 33 35 H 0.10194326703749 0.60194326703749 0.00000000000000 1.008 > 33 36 H 0.60194326703749 0.60194326703749 0.00000000000000 1.008 > 33 37 H 0.10194326703749 0.10194326703749 0.50000000000000 1.008 > 33 38 H 0.60194326703749 0.10194326703749 0.50000000000000 1.008 > 33 39 H 0.10194326703749 0.60194326703749 0.50000000000000 1.008 > 33 40 H 0.60194326703749 0.60194326703749 0.50000000000000 1.008 > 33 41 H 0.14805673296251 0.14805673296251 0.25000000000000 1.008 > 41 42 H 0.64805673296251 0.14805673296251 0.25000000000000 1.008 > 41 43 H 0.14805673296251 0.64805673296251 0.25000000000000 1.008 > 41 44 H 0.64805673296251 0.64805673296251 0.25000000000000 1.008 > 41 45 H 0.14805673296251 0.14805673296251 0.75000000000000 1.008 > 41 46 H 0.64805673296251 0.14805673296251 0.75000000000000 1.008 > 41 47 H 0.14805673296251 0.64805673296251 0.75000000000000 1.008 > 41 48 H 0.64805673296251 0.64805673296251 0.75000000000000 1.008 > 41 49 H 0.14805673296251 0.35194326703749 0.25000000000000 1.008 > 49 50 H 0.64805673296251 0.35194326703749 0.25000000000000 1.008 > 49 51 H 0.14805673296251 0.85194326703749 0.25000000000000 1.008 > 49 52 H 0.64805673296251 0.85194326703749 0.25000000000000 1.008 > 49 53 H 0.14805673296251 0.35194326703749 0.75000000000000 1.008 > 49 54 H 0.64805673296251 0.35194326703749 0.75000000000000 1.008 > 49 55 H 0.14805673296251 0.85194326703749 0.75000000000000 1.008 > 49 56 H 0.64805673296251 0.85194326703749 0.75000000000000 1.008 > 49 57 H 0.35194326703749 0.14805673296251 0.25000000000000 1.008 > 57 58 H 0.85194326703749 0.14805673296251 0.25000000000000 1.008 > 57 59 H 0.35194326703749 0.64805673296251 0.25000000000000 1.008 > 57 60 H 0.85194326703749 0.64805673296251 0.25000000000000 1.008 > 57 61 H 0.35194326703749 0.14805673296251 0.75000000000000 1.008 > 57 62 H 0.85194326703749 0.14805673296251 0.75000000000000 1.008 > 57 63 H 0.35194326703749 0.64805673296251 0.75000000000000 1.008 > 57 64 H 0.85194326703749 0.64805673296251 0.75000000000000 1.008 > 57 65 H 0.35194326703749 0.35194326703749 0.25000000000000 1.008 > 33 66 H 0.85194326703749 0.35194326703749 0.25000000000000 1.008 > 33 67 H 0.35194326703749 0.85194326703749 0.25000000000000 1.008 > 33 68 H 0.85194326703749 0.85194326703749 0.25000000000000 1.008 > 33 69 H 0.35194326703749 0.35194326703749 0.75000000000000 1.008 > 33 70 H 0.85194326703749 0.35194326703749 0.75000000000000 1.008 > 33 71 H 0.35194326703749 0.85194326703749 0.75000000000000 1.008 > 33 72 H 0.85194326703749 0.85194326703749 0.75000000000000 1.008 > 33 73 H 0.39805673296251 0.39805673296251 0.00000000000000 1.008 > 41 74 H 0.89805673296251 0.39805673296251 0.00000000000000 1.008 > 41 75 H 0.39805673296251 0.89805673296251 0.00000000000000 1.008 > 41 76 H 0.89805673296251 0.89805673296251 0.00000000000000 1.008 > 41 77 H 0.39805673296251 0.39805673296251 0.50000000000000 1.008 > 41 78 H 0.89805673296251 0.39805673296251 0.50000000000000 1.008 > 41 79 H 0.39805673296251 0.89805673296251 0.50000000000000 1.008 > 41 80 H 0.89805673296251 0.89805673296251 0.50000000000000 1.008 > 41 81 H 0.39805673296251 0.10194326703749 0.00000000000000 1.008 > 49 82 H 0.89805673296251 0.10194326703749 0.00000000000000 1.008 > 49 83 H 0.39805673296251 0.60194326703749 0.00000000000000 1.008 > 49 84 H 0.89805673296251 0.60194326703749 0.00000000000000 1.008 > 49 85 H 0.39805673296251 0.10194326703749 0.50000000000000 1.008 > 49 86 H 0.89805673296251 0.10194326703749 0.50000000000000 1.008 > 49 87 H 0.39805673296251 0.60194326703749 0.50000000000000 1.008 > 49 88 H 0.89805673296251 0.60194326703749 0.50000000000000 1.008 > 49 89 H 0.10194326703749 0.39805673296251 0.00000000000000 1.008 > 57 90 H 0.60194326703749 0.39805673296251 0.00000000000000 1.008 > 57 91 H 0.10194326703749 0.89805673296251 0.00000000000000 1.008 > 57 92 H 0.60194326703749 0.89805673296251 0.00000000000000 1.008 > 57 93 H 0.10194326703749 0.39805673296251 0.50000000000000 1.008 > 57 94 H 0.60194326703749 0.39805673296251 0.50000000000000 1.008 > 57 95 H 0.10194326703749 0.89805673296251 0.50000000000000 1.008 > 57 96 H 0.60194326703749 0.89805673296251 0.50000000000000 1.008 > 57 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 97 100 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 97 103 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 97 104 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 97 105 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 97 106 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 97 107 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 97 108 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 97 109 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 97 110 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 97 111 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 97 112 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0588414 0.0000000 0.0000000 0.0000000 3.0588414 0.0000000 0.0000000 0.0000000 2.8422272 -------------------------- Born effective charges -------------------------- 1 K 1.0298574 0.0000000 0.0000000 0.0000000 1.0298574 0.0000000 0.0000000 0.0000000 1.0954804 2 K 1.0298574 0.0000000 0.0000000 0.0000000 1.0298574 0.0000000 0.0000000 0.0000000 1.0954804 3 H -0.4470838 -0.4692866 0.0000000 -0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 4 H -0.4470838 -0.4692866 0.0000000 -0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 5 H -0.4470838 0.4692866 0.0000000 0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 6 H -0.4470838 0.4692866 0.0000000 0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 7 Pd -0.2713798 0.0000000 0.0000000 0.0000000 -0.2713798 0.0000000 0.0000000 0.0000000 -1.2052763 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (yxx) 0.00000003 (yxx) 0.00000003 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 21:09:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:09:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.856659495000000 2.856659495000000 3.782799775000000 b 2.856659495000000 -2.856659495000000 3.782799775000000 c 2.856659495000000 2.856659495000000 -3.782799775000000 Atomic positions (fractional): 1 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 2 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 3 H 0.20388653407497 0.20388653407497 0.40777306814994 1.008 4 H 0.79611346592503 0.79611346592503 0.59222693185006 1.008 5 H 0.20388653407497 0.79611346592503 1.00000000000000 1.008 6 H 0.79611346592503 0.20388653407497 1.00000000000000 1.008 7 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.426637979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.426637979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.131199100000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.37500000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.37500000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.37500000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.37500000000000 39.098 > 1 5 K 0.00000000000000 0.25000000000000 0.87500000000000 39.098 > 1 6 K 0.50000000000000 0.25000000000000 0.87500000000000 39.098 > 1 7 K 0.00000000000000 0.75000000000000 0.87500000000000 39.098 > 1 8 K 0.50000000000000 0.75000000000000 0.87500000000000 39.098 > 1 9 K 0.25000000000000 0.00000000000000 0.37500000000000 39.098 > 9 10 K 0.75000000000000 0.00000000000000 0.37500000000000 39.098 > 9 11 K 0.25000000000000 0.50000000000000 0.37500000000000 39.098 > 9 12 K 0.75000000000000 0.50000000000000 0.37500000000000 39.098 > 9 13 K 0.25000000000000 0.00000000000000 0.87500000000000 39.098 > 9 14 K 0.75000000000000 0.00000000000000 0.87500000000000 39.098 > 9 15 K 0.25000000000000 0.50000000000000 0.87500000000000 39.098 > 9 16 K 0.75000000000000 0.50000000000000 0.87500000000000 39.098 > 9 17 K 0.25000000000000 0.00000000000000 0.12500000000000 39.098 > 1 18 K 0.75000000000000 0.00000000000000 0.12500000000000 39.098 > 1 19 K 0.25000000000000 0.50000000000000 0.12500000000000 39.098 > 1 20 K 0.75000000000000 0.50000000000000 0.12500000000000 39.098 > 1 21 K 0.25000000000000 0.00000000000000 0.62500000000000 39.098 > 1 22 K 0.75000000000000 0.00000000000000 0.62500000000000 39.098 > 1 23 K 0.25000000000000 0.50000000000000 0.62500000000000 39.098 > 1 24 K 0.75000000000000 0.50000000000000 0.62500000000000 39.098 > 1 25 K 0.00000000000000 0.25000000000000 0.12500000000000 39.098 > 9 26 K 0.50000000000000 0.25000000000000 0.12500000000000 39.098 > 9 27 K 0.00000000000000 0.75000000000000 0.12500000000000 39.098 > 9 28 K 0.50000000000000 0.75000000000000 0.12500000000000 39.098 > 9 29 K 0.00000000000000 0.25000000000000 0.62500000000000 39.098 > 9 30 K 0.50000000000000 0.25000000000000 0.62500000000000 39.098 > 9 31 K 0.00000000000000 0.75000000000000 0.62500000000000 39.098 > 9 32 K 0.50000000000000 0.75000000000000 0.62500000000000 39.098 > 9 33 H 0.10194326703749 0.10194326703749 0.00000000000000 1.008 > 33 34 H 0.60194326703749 0.10194326703749 0.00000000000000 1.008 > 33 35 H 0.10194326703749 0.60194326703749 0.00000000000000 1.008 > 33 36 H 0.60194326703749 0.60194326703749 0.00000000000000 1.008 > 33 37 H 0.10194326703749 0.10194326703749 0.50000000000000 1.008 > 33 38 H 0.60194326703749 0.10194326703749 0.50000000000000 1.008 > 33 39 H 0.10194326703749 0.60194326703749 0.50000000000000 1.008 > 33 40 H 0.60194326703749 0.60194326703749 0.50000000000000 1.008 > 33 41 H 0.14805673296251 0.14805673296251 0.25000000000000 1.008 > 41 42 H 0.64805673296251 0.14805673296251 0.25000000000000 1.008 > 41 43 H 0.14805673296251 0.64805673296251 0.25000000000000 1.008 > 41 44 H 0.64805673296251 0.64805673296251 0.25000000000000 1.008 > 41 45 H 0.14805673296251 0.14805673296251 0.75000000000000 1.008 > 41 46 H 0.64805673296251 0.14805673296251 0.75000000000000 1.008 > 41 47 H 0.14805673296251 0.64805673296251 0.75000000000000 1.008 > 41 48 H 0.64805673296251 0.64805673296251 0.75000000000000 1.008 > 41 49 H 0.14805673296251 0.35194326703749 0.25000000000000 1.008 > 49 50 H 0.64805673296251 0.35194326703749 0.25000000000000 1.008 > 49 51 H 0.14805673296251 0.85194326703749 0.25000000000000 1.008 > 49 52 H 0.64805673296251 0.85194326703749 0.25000000000000 1.008 > 49 53 H 0.14805673296251 0.35194326703749 0.75000000000000 1.008 > 49 54 H 0.64805673296251 0.35194326703749 0.75000000000000 1.008 > 49 55 H 0.14805673296251 0.85194326703749 0.75000000000000 1.008 > 49 56 H 0.64805673296251 0.85194326703749 0.75000000000000 1.008 > 49 57 H 0.35194326703749 0.14805673296251 0.25000000000000 1.008 > 57 58 H 0.85194326703749 0.14805673296251 0.25000000000000 1.008 > 57 59 H 0.35194326703749 0.64805673296251 0.25000000000000 1.008 > 57 60 H 0.85194326703749 0.64805673296251 0.25000000000000 1.008 > 57 61 H 0.35194326703749 0.14805673296251 0.75000000000000 1.008 > 57 62 H 0.85194326703749 0.14805673296251 0.75000000000000 1.008 > 57 63 H 0.35194326703749 0.64805673296251 0.75000000000000 1.008 > 57 64 H 0.85194326703749 0.64805673296251 0.75000000000000 1.008 > 57 65 H 0.35194326703749 0.35194326703749 0.25000000000000 1.008 > 33 66 H 0.85194326703749 0.35194326703749 0.25000000000000 1.008 > 33 67 H 0.35194326703749 0.85194326703749 0.25000000000000 1.008 > 33 68 H 0.85194326703749 0.85194326703749 0.25000000000000 1.008 > 33 69 H 0.35194326703749 0.35194326703749 0.75000000000000 1.008 > 33 70 H 0.85194326703749 0.35194326703749 0.75000000000000 1.008 > 33 71 H 0.35194326703749 0.85194326703749 0.75000000000000 1.008 > 33 72 H 0.85194326703749 0.85194326703749 0.75000000000000 1.008 > 33 73 H 0.39805673296251 0.39805673296251 0.00000000000000 1.008 > 41 74 H 0.89805673296251 0.39805673296251 0.00000000000000 1.008 > 41 75 H 0.39805673296251 0.89805673296251 0.00000000000000 1.008 > 41 76 H 0.89805673296251 0.89805673296251 0.00000000000000 1.008 > 41 77 H 0.39805673296251 0.39805673296251 0.50000000000000 1.008 > 41 78 H 0.89805673296251 0.39805673296251 0.50000000000000 1.008 > 41 79 H 0.39805673296251 0.89805673296251 0.50000000000000 1.008 > 41 80 H 0.89805673296251 0.89805673296251 0.50000000000000 1.008 > 41 81 H 0.39805673296251 0.10194326703749 0.00000000000000 1.008 > 49 82 H 0.89805673296251 0.10194326703749 0.00000000000000 1.008 > 49 83 H 0.39805673296251 0.60194326703749 0.00000000000000 1.008 > 49 84 H 0.89805673296251 0.60194326703749 0.00000000000000 1.008 > 49 85 H 0.39805673296251 0.10194326703749 0.50000000000000 1.008 > 49 86 H 0.89805673296251 0.10194326703749 0.50000000000000 1.008 > 49 87 H 0.39805673296251 0.60194326703749 0.50000000000000 1.008 > 49 88 H 0.89805673296251 0.60194326703749 0.50000000000000 1.008 > 49 89 H 0.10194326703749 0.39805673296251 0.00000000000000 1.008 > 57 90 H 0.60194326703749 0.39805673296251 0.00000000000000 1.008 > 57 91 H 0.10194326703749 0.89805673296251 0.00000000000000 1.008 > 57 92 H 0.60194326703749 0.89805673296251 0.00000000000000 1.008 > 57 93 H 0.10194326703749 0.39805673296251 0.50000000000000 1.008 > 57 94 H 0.60194326703749 0.39805673296251 0.50000000000000 1.008 > 57 95 H 0.10194326703749 0.89805673296251 0.50000000000000 1.008 > 57 96 H 0.60194326703749 0.89805673296251 0.50000000000000 1.008 > 57 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 97 100 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 97 103 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 97 104 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 97 105 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 97 106 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 97 107 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 97 108 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 97 109 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 97 110 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 97 111 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 97 112 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0588414 0.0000000 0.0000000 0.0000000 3.0588414 0.0000000 0.0000000 0.0000000 2.8422272 -------------------------- Born effective charges -------------------------- 1 K 1.0298574 0.0000000 0.0000000 0.0000000 1.0298574 0.0000000 0.0000000 0.0000000 1.0954804 2 K 1.0298574 0.0000000 0.0000000 0.0000000 1.0298574 0.0000000 0.0000000 0.0000000 1.0954804 3 H -0.4470838 -0.4692866 0.0000000 -0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 4 H -0.4470838 -0.4692866 0.0000000 -0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 5 H -0.4470838 0.4692866 0.0000000 0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 6 H -0.4470838 0.4692866 0.0000000 0.4692866 -0.4470838 0.0000000 0.0000000 0.0000000 -0.2464211 7 Pd -0.2713798 0.0000000 0.0000000 0.0000000 -0.2713798 0.0000000 0.0000000 0.0000000 -1.2052763 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yxx) 0.00000003 (yxx) 0.00000003 (yxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 126 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.83, Number of G-points: 315, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 13.145 ( 0.000 0.000 0.000) 0.000 13.145 ( 0.000 0.000 0.000) 0.000 13.387 ( 0.000 0.000 0.000) 0.000 23.730 ( 0.000 0.000 0.000) 0.000 23.823 ( 0.000 0.000 0.000) 0.000 24.027 ( 0.000 0.000 0.000) 0.000 24.034 ( 0.000 0.000 0.000) 0.000 24.034 ( 0.000 0.000 0.000) 0.000 47.031 ( 0.000 0.000 0.000) 0.000 47.031 ( 0.000 0.000 0.000) 0.000 55.973 ( 0.000 0.000 0.000) 0.000 56.271 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 12.402 12.402 0.000) 17.538 0.534 ( 13.829 13.829 0.000) 19.557 0.938 ( 23.487 23.487 0.000) 33.216 2.885 ( -0.963 -0.963 0.000) 1.362 2.903 ( -0.069 -0.069 0.000) 0.098 3.341 ( -6.377 -6.377 0.000) 9.018 4.014 ( -0.822 -0.822 0.000) 1.163 4.200 ( 3.497 3.497 0.000) 4.945 4.684 ( -2.458 -2.458 0.000) 3.477 13.043 ( -5.014 -5.014 0.000) 7.091 13.257 ( 5.535 5.535 0.000) 7.828 13.407 ( 0.998 0.998 0.000) 1.412 23.750 ( 0.957 0.957 0.000) 1.353 23.820 ( -0.186 -0.186 0.000) 0.263 24.028 ( -0.318 -0.318 0.000) 0.449 24.034 ( 0.374 0.374 0.000) 0.528 24.068 ( -0.442 -0.442 0.000) 0.624 47.026 ( -0.266 -0.266 0.000) 0.376 48.745 ( -11.990 -11.990 0.000) 16.957 56.070 ( 3.856 3.856 0.000) 5.454 56.284 ( 0.833 0.833 0.000) 1.178 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 12.509 12.509 0.000) 17.691 1.073 ( 13.756 13.756 0.000) 19.453 1.799 ( 20.331 20.331 0.000) 28.752 2.817 ( -2.569 -2.569 0.000) 3.633 2.871 ( -1.975 -1.975 0.000) 2.794 3.061 ( -7.539 -7.539 0.000) 10.662 3.977 ( -0.946 -0.946 0.000) 1.339 4.321 ( 2.376 2.376 0.000) 3.361 4.568 ( -3.153 -3.153 0.000) 4.460 12.788 ( -7.538 -7.538 0.000) 10.660 13.458 ( 1.527 1.527 0.000) 2.159 13.541 ( 8.453 8.453 0.000) 11.955 23.794 ( 1.122 1.122 0.000) 1.586 23.807 ( -0.452 -0.452 0.000) 0.640 24.009 ( -0.672 -0.672 0.000) 0.951 24.042 ( -0.865 -0.865 0.000) 1.223 24.055 ( 0.683 0.683 0.000) 0.966 47.008 ( -0.655 -0.655 0.000) 0.926 48.202 ( -14.325 -14.325 0.000) 20.259 56.174 ( 1.121 1.121 0.000) 1.585 56.341 ( 1.571 1.571 0.000) 2.222 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 12.339 12.339 0.000) 17.449 1.590 ( 12.631 12.631 0.000) 17.864 2.483 ( 14.353 14.353 0.000) 20.299 2.696 ( -3.322 -3.322 0.000) 4.698 2.723 ( -5.811 -5.811 0.000) 8.218 2.768 ( -7.596 -7.596 0.000) 10.743 3.952 ( -0.284 -0.284 0.000) 0.402 4.380 ( 0.754 0.754 0.000) 1.066 4.459 ( -2.253 -2.253 0.000) 3.186 12.504 ( -6.484 -6.484 0.000) 9.169 13.517 ( 1.353 1.353 0.000) 1.914 13.862 ( 7.381 7.381 0.000) 10.438 23.790 ( -0.380 -0.380 0.000) 0.537 23.830 ( 0.686 0.686 0.000) 0.970 23.975 ( -0.978 -0.978 0.000) 1.383 24.005 ( -0.957 -0.957 0.000) 1.354 24.083 ( 0.684 0.684 0.000) 0.967 46.978 ( -0.816 -0.816 0.000) 1.155 47.722 ( -9.692 -9.692 0.000) 13.707 56.182 ( -0.465 -0.465 0.000) 0.657 56.359 ( -0.570 -0.570 0.000) 0.806 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 9.904 9.904 0.000) 14.006 2.035 ( 9.677 9.677 0.000) 13.686 2.438 ( -7.833 -7.833 0.000) 11.078 2.466 ( -7.656 -7.656 0.000) 10.828 2.592 ( -1.593 -1.593 0.000) 2.253 2.875 ( 5.328 5.328 0.000) 7.534 3.950 ( 0.057 0.057 0.000) 0.081 4.392 ( 0.060 0.060 0.000) 0.085 4.399 ( -0.824 -0.824 0.000) 1.166 12.322 ( -2.522 -2.522 0.000) 3.566 13.555 ( 0.540 0.540 0.000) 0.764 14.070 ( 2.897 2.897 0.000) 4.097 23.781 ( -0.063 -0.063 0.000) 0.089 23.847 ( 0.206 0.206 0.000) 0.292 23.942 ( -0.572 -0.572 0.000) 0.809 23.976 ( -0.431 -0.431 0.000) 0.610 24.103 ( 0.282 0.282 0.000) 0.399 46.953 ( -0.383 -0.383 0.000) 0.541 47.470 ( -3.230 -3.230 0.000) 4.567 56.151 ( -0.748 -0.748 0.000) 1.058 56.333 ( -0.398 -0.398 0.000) 0.562 ======================= Grid point 9 (6/120) ======================= q-point: ( 0.44 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 0.000 4.217 2.440) 4.872 1.446 ( 0.000 3.492 2.598) 4.352 2.873 ( -0.000 -1.575 0.421) 1.630 2.923 ( 0.000 12.291 10.365) 16.078 3.179 ( 0.000 -0.912 4.767) 4.854 3.495 ( 0.000 0.648 0.086) 0.654 3.516 ( -0.000 0.677 -3.575) 3.638 4.027 ( -0.000 -11.772 -3.596) 12.309 4.106 ( -0.000 2.344 -4.648) 5.205 12.690 ( -0.000 -2.141 -1.464) 2.594 13.486 ( 0.000 0.585 0.114) 0.596 13.646 ( 0.000 3.521 2.120) 4.110 23.862 ( 0.000 0.152 0.418) 0.444 23.922 ( 0.000 -0.382 0.589) 0.702 23.942 ( -0.000 -0.626 0.031) 0.627 24.082 ( 0.000 0.200 0.236) 0.309 24.128 ( 0.000 -0.100 0.339) 0.353 46.333 ( -0.000 -4.323 -0.195) 4.328 48.303 ( -0.000 2.393 -6.181) 6.628 56.022 ( 0.000 0.311 0.016) 0.311 56.302 ( 0.000 0.428 0.236) 0.488 ======================= Grid point 10 (7/120) ======================= q-point: (-0.56 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 7.921 1.078 -2.242) 8.303 1.602 ( 8.623 4.413 -6.335) 11.574 2.760 ( -8.205 0.383 0.923) 8.266 2.988 ( -3.770 -4.761 1.511) 6.258 3.082 ( -9.109 3.305 1.344) 9.783 3.507 ( 2.462 1.661 8.471) 8.976 3.646 ( 7.612 -2.557 -7.695) 11.122 3.841 ( 1.857 -5.686 7.084) 9.272 4.201 ( -2.286 8.384 -9.860) 13.143 12.727 ( 6.699 -1.008 3.173) 7.481 13.496 ( 0.833 -0.396 -0.070) 0.925 13.580 ( -3.317 -6.262 3.636) 7.964 23.857 ( -1.043 0.496 -0.207) 1.174 23.929 ( -0.943 1.492 -1.073) 2.065 23.951 ( 0.378 1.367 -0.362) 1.464 24.086 ( 0.050 0.157 -0.099) 0.193 24.113 ( -1.794 0.418 -0.021) 1.842 46.434 ( 10.287 4.267 0.217) 11.139 48.099 ( -13.735 -8.176 0.306) 15.987 56.049 ( 2.453 -0.443 0.149) 2.497 56.308 ( 0.064 0.107 -0.299) 0.324 ======================= Grid point 11 (8/120) ======================= q-point: (-0.56 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 7.686 -2.488 -7.018) 10.701 1.859 ( 11.288 -1.608 -10.809) 15.711 2.635 ( -4.094 0.885 -1.661) 4.506 2.782 ( -7.172 -1.619 0.392) 7.363 2.947 ( -9.018 3.196 0.690) 9.592 3.592 ( 1.195 2.254 12.930) 13.179 3.664 ( 5.409 -6.531 -0.331) 8.487 3.854 ( 4.097 -2.415 -2.878) 5.559 4.310 ( -5.798 9.533 -7.154) 13.254 12.886 ( 8.606 0.210 12.265) 14.985 13.342 ( -0.757 -10.919 -2.112) 11.147 13.502 ( 1.292 -1.139 -0.198) 1.733 23.848 ( -1.297 0.980 -0.694) 1.767 23.935 ( -1.692 1.819 -1.442) 2.872 23.996 ( -0.067 2.246 -0.572) 2.318 24.075 ( -2.581 0.972 0.054) 2.759 24.096 ( -0.431 0.554 -0.967) 1.195 46.875 ( 16.702 12.719 0.660) 21.004 47.532 ( -18.144 -15.424 3.332) 24.046 56.083 ( 2.328 -1.199 1.025) 2.812 56.309 ( -0.021 0.041 -0.601) 0.603 ======================= Grid point 15 (9/120) ======================= q-point: ( 0.44 -0.01 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -6.547 9.348 6.832) 13.301 1.448 ( -2.995 6.832 10.876) 13.189 2.581 ( -14.267 -2.730 12.769) 19.340 2.880 ( 1.398 -3.830 0.620) 4.124 3.120 ( 2.755 -7.791 1.903) 8.480 3.417 ( -3.367 1.237 7.608) 8.411 3.675 ( 0.001 9.844 -7.374) 12.300 4.002 ( -3.720 -1.504 -12.358) 12.993 4.306 ( 15.372 -3.931 3.317) 16.210 12.818 ( 3.329 7.720 -3.508) 9.109 13.451 ( -11.505 -3.757 -2.243) 12.309 13.476 ( -1.410 0.838 0.223) 1.655 23.854 ( 0.271 -0.837 0.907) 1.264 23.936 ( 2.006 -1.379 1.796) 3.025 23.978 ( 2.262 0.622 0.647) 2.433 24.079 ( -0.201 0.104 0.607) 0.648 24.117 ( 0.812 -1.950 0.844) 2.275 46.603 ( 11.645 11.364 -0.539) 16.280 47.990 ( -13.705 -14.591 -10.633) 22.666 56.046 ( -0.720 3.157 -0.732) 3.320 56.295 ( -0.426 0.212 0.644) 0.801 ======================= Grid point 16 (10/120) ======================= q-point: ( 0.44 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -7.427 7.427 9.812) 14.374 1.521 ( -9.034 9.034 12.781) 18.071 2.388 ( -6.876 6.876 14.567) 17.514 2.844 ( 4.475 -4.475 -0.269) 6.334 3.055 ( 6.619 -6.619 -0.307) 9.366 3.403 ( -4.232 4.232 11.222) 12.718 3.823 ( -5.808 5.808 -7.263) 10.965 3.903 ( 0.068 -0.068 -12.748) 12.748 4.427 ( 10.878 -10.878 2.728) 15.624 13.082 ( -2.535 2.535 4.716) 5.924 13.136 ( -5.817 5.817 -13.335) 15.668 13.471 ( -1.394 1.394 0.338) 2.000 23.847 ( 0.780 -0.780 1.112) 1.566 23.942 ( 2.091 -2.091 1.927) 3.529 24.019 ( 0.880 -0.880 0.411) 1.310 24.078 ( -0.106 0.106 1.048) 1.058 24.098 ( 2.481 -2.481 1.495) 3.814 47.057 ( -1.035 1.035 1.768) 2.295 47.462 ( 0.244 -0.244 -13.391) 13.396 56.080 ( -2.401 2.401 -1.941) 3.911 56.293 ( -0.257 0.257 0.799) 0.878 ======================= Grid point 18 (11/120) ======================= q-point: (-0.13 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -0.000 -12.646 -12.225) 17.589 0.541 ( -0.000 -13.261 -14.418) 19.590 0.959 ( -0.000 -22.385 -26.671) 34.820 2.923 ( -0.000 0.831 -2.775) 2.897 2.950 ( -0.000 -0.573 -4.270) 4.309 3.475 ( 0.000 -0.003 1.065) 1.065 3.702 ( 0.000 -10.312 14.496) 17.789 4.120 ( 0.000 -3.377 3.012) 4.525 4.874 ( -0.000 14.907 -7.208) 16.559 13.077 ( 0.000 3.186 3.584) 4.795 13.169 ( 0.000 -5.175 2.141) 5.601 13.399 ( -0.000 -1.004 -0.242) 1.032 23.828 ( -0.000 0.127 -0.687) 0.698 23.953 ( -0.000 8.763 -9.568) 12.975 24.023 ( 0.000 1.077 -0.144) 1.087 24.037 ( -0.000 -0.273 -0.593) 0.653 24.123 ( -0.000 4.761 -5.477) 7.257 46.946 ( 0.000 8.116 0.289) 8.121 48.109 ( 0.000 -50.672 51.354) 72.145 55.978 ( -0.000 -0.664 0.133) 0.677 56.268 ( 0.000 0.122 -0.001) 0.122 ======================= Grid point 20 (12/120) ======================= q-point: (-0.13 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 13.447 6.910 -9.709) 17.967 0.896 ( 13.791 11.010 -6.952) 18.967 1.580 ( 24.922 11.128 -13.260) 30.344 2.874 ( -1.948 -2.184 -1.547) 3.310 2.962 ( -0.602 0.288 -6.001) 6.038 3.268 ( -1.247 -13.415 0.361) 13.478 3.931 ( 0.269 6.267 5.448) 8.308 4.184 ( -1.765 4.841 1.010) 5.251 4.612 ( -5.358 -4.936 3.011) 7.883 12.948 ( -6.159 -4.039 -1.357) 7.489 13.348 ( 7.066 5.994 2.461) 9.587 13.435 ( 1.586 0.960 -0.205) 1.865 23.821 ( -0.210 -0.340 -0.995) 1.072 23.841 ( -0.579 -1.050 -4.864) 5.010 24.004 ( -1.843 0.720 -0.136) 1.983 24.047 ( 0.625 0.100 -0.331) 0.714 24.082 ( 0.146 -1.484 -1.036) 1.816 46.874 ( -12.761 11.158 0.241) 16.953 48.406 ( 8.571 -20.872 22.024) 31.530 56.081 ( 0.569 6.391 1.557) 6.603 56.284 ( 0.995 1.039 1.168) 1.853 ======================= Grid point 21 (13/120) ======================= q-point: (-0.13 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 13.453 9.401 -5.418) 17.284 1.394 ( 13.865 11.757 -4.536) 18.736 2.241 ( 17.765 11.904 -5.112) 21.987 2.764 ( -3.130 -3.793 -0.426) 4.936 2.895 ( -3.818 -4.012 -4.967) 7.440 2.989 ( -1.174 -11.655 -4.246) 12.460 3.964 ( -2.251 1.190 -1.714) 3.069 4.247 ( -3.447 6.441 5.157) 8.942 4.466 ( -0.729 -4.419 7.136) 8.425 12.714 ( -6.793 -5.982 -7.086) 11.495 13.490 ( 1.451 1.427 -0.118) 2.039 13.634 ( 5.513 9.475 4.412) 11.817 23.807 ( 0.007 -0.930 -0.415) 1.018 23.842 ( 1.351 -0.423 -1.591) 2.130 23.979 ( -1.741 0.355 -0.019) 1.777 24.042 ( 0.320 -2.214 -0.111) 2.239 24.073 ( 0.606 0.356 -0.292) 0.761 46.863 ( -11.379 12.143 -0.402) 16.647 48.009 ( 1.350 -24.725 7.838) 25.973 56.160 ( -1.213 2.531 0.695) 2.891 56.332 ( 0.139 1.450 1.589) 2.155 ======================= Grid point 22 (14/120) ======================= q-point: (-0.13 -0.02 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 12.071 10.014 -2.741) 15.922 1.870 ( 13.274 9.614 -3.408) 16.740 2.542 ( -4.015 -2.208 2.728) 5.332 2.657 ( -0.879 -7.987 -0.337) 8.043 2.670 ( -2.227 -6.850 -0.651) 7.233 2.861 ( 4.074 1.831 -12.279) 13.066 3.943 ( -2.572 1.853 -1.476) 3.497 4.291 ( -2.326 3.902 5.554) 7.176 4.396 ( 0.842 -3.105 5.963) 6.776 12.495 ( -4.490 -4.257 -10.232) 11.957 13.538 ( 0.672 1.216 -0.070) 1.391 13.884 ( 0.930 8.707 6.237) 10.751 23.792 ( 0.405 -0.900 -0.162) 1.000 23.859 ( 1.551 -0.865 -0.466) 1.836 23.954 ( -0.700 -0.301 -0.045) 0.764 23.999 ( -0.023 -2.098 -0.014) 2.098 24.094 ( 0.546 0.391 0.157) 0.690 46.914 ( -3.680 8.112 -1.353) 9.010 47.598 ( -2.391 -15.118 3.394) 15.677 56.156 ( -1.643 0.395 0.165) 1.698 56.333 ( -0.634 -0.117 0.749) 0.988 ======================= Grid point 23 (15/120) ======================= q-point: (-0.13 -0.02 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -0.354 0.354 -0.662) 0.829 2.203 ( 2.832 -2.832 -4.014) 5.670 2.360 ( -0.062 0.062 -0.351) 0.362 2.419 ( 3.591 -3.591 -1.365) 5.258 2.593 ( 2.394 -2.394 -0.045) 3.386 2.978 ( -0.450 0.450 -7.082) 7.110 3.936 ( -2.397 2.397 -0.912) 3.510 4.307 ( -2.117 2.117 4.885) 5.729 4.374 ( 1.849 -1.849 5.284) 5.895 12.405 ( -0.030 0.030 -11.052) 11.052 13.557 ( -0.390 0.390 -0.048) 0.554 13.981 ( -4.613 4.613 7.009) 9.575 23.788 ( 0.705 -0.705 -0.001) 0.997 23.866 ( 1.277 -1.277 -0.217) 1.818 23.945 ( 0.719 -0.719 -0.273) 1.053 23.975 ( 0.419 -0.419 0.184) 0.621 24.104 ( 0.090 -0.090 0.258) 0.288 46.985 ( 1.373 -1.373 -2.199) 2.934 47.399 ( -1.258 1.258 2.690) 3.225 56.138 ( -0.642 0.642 -0.127) 0.917 56.324 ( -0.059 0.059 0.432) 0.440 ======================= Grid point 28 (16/120) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 10.871 5.961) 12.398 1.219 ( 0.000 9.902 7.375) 12.347 2.287 ( 0.000 21.843 17.912) 28.248 2.899 ( 0.000 -2.676 1.850) 3.253 3.066 ( 0.000 -0.064 6.661) 6.662 3.477 ( -0.000 1.015 -0.388) 1.087 3.633 ( -0.000 -0.210 -7.589) 7.592 4.127 ( 0.000 -3.650 2.161) 4.242 4.399 ( -0.000 -8.273 -9.567) 12.648 12.814 ( -0.000 -5.271 -3.373) 6.258 13.461 ( 0.000 1.452 0.255) 1.475 13.471 ( 0.000 7.440 3.404) 8.182 23.845 ( 0.000 0.244 0.861) 0.895 23.908 ( 0.000 -1.056 2.597) 2.803 23.963 ( -0.000 -1.549 0.079) 1.551 24.067 ( 0.000 0.509 0.562) 0.758 24.119 ( 0.000 -0.165 0.967) 0.981 46.494 ( -0.000 -10.931 -0.406) 10.939 48.429 ( -0.000 7.980 -17.414) 19.155 56.011 ( 0.000 0.787 -0.008) 0.787 56.284 ( 0.000 0.825 0.053) 0.827 ======================= Grid point 29 (17/120) ======================= q-point: ( 0.31 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 7.277 8.719 2.003) 11.532 1.503 ( 8.515 11.693 0.020) 14.465 2.630 ( -3.358 11.742 9.831) 15.678 2.834 ( -1.704 0.948 4.099) 4.539 3.021 ( -5.506 -1.018 3.856) 6.799 3.326 ( -9.095 1.362 5.120) 10.526 3.798 ( 10.301 -1.442 -5.203) 11.631 3.968 ( 1.729 -10.256 2.141) 10.619 4.331 ( -2.014 1.792 -13.235) 13.507 12.738 ( 2.199 -5.263 2.507) 6.231 13.492 ( 0.829 0.741 0.131) 1.120 13.557 ( 1.137 0.597 3.636) 3.856 23.844 ( -1.006 0.620 0.378) 1.241 23.908 ( -0.814 1.719 0.172) 1.910 23.947 ( 0.354 -0.512 -0.104) 0.631 24.078 ( -0.023 0.511 0.256) 0.572 24.103 ( -1.576 0.212 0.454) 1.654 46.440 ( 10.119 -4.970 -0.084) 11.274 48.289 ( -16.392 -2.951 -8.379) 18.644 56.058 ( 3.222 -0.414 -0.271) 3.260 56.304 ( 0.413 0.601 -0.248) 0.770 ======================= Grid point 30 (18/120) ======================= q-point: ( 0.31 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 8.432 6.481 -3.042) 11.061 1.935 ( 12.866 9.048 -3.400) 16.093 2.577 ( -7.660 0.770 1.120) 7.779 2.808 ( -8.339 -3.036 2.772) 9.298 2.867 ( -7.845 3.104 2.871) 8.912 3.247 ( -4.285 3.951 14.239) 15.385 3.801 ( 4.892 -8.117 1.425) 9.584 4.004 ( 8.037 -1.505 -6.920) 10.712 4.344 ( -3.707 4.773 -10.585) 12.189 12.685 ( 1.259 -3.586 12.011) 12.598 13.518 ( 1.310 -0.299 -0.033) 1.344 13.561 ( 5.594 -6.241 -2.841) 8.850 23.835 ( -1.467 1.068 -0.100) 1.817 23.924 ( -1.658 1.986 -0.963) 2.761 23.962 ( 0.055 1.663 -0.216) 1.678 24.057 ( -2.755 0.343 0.376) 2.802 24.097 ( 0.047 0.592 -0.295) 0.663 46.685 ( 15.016 4.615 0.659) 15.723 47.786 ( -19.602 -10.448 -2.495) 22.352 56.095 ( 2.258 -1.303 0.195) 2.614 56.316 ( 0.050 0.144 -0.434) 0.460 ======================= Grid point 31 (19/120) ======================= q-point: (-0.69 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 3.078 -3.078 -5.737) 7.201 2.212 ( 3.966 -3.966 -8.684) 10.338 2.515 ( -5.065 5.065 6.346) 9.570 2.611 ( -4.766 4.766 1.383) 6.880 2.779 ( -5.339 5.339 1.451) 7.689 3.259 ( -3.461 3.461 15.040) 15.816 3.773 ( 6.965 -6.965 1.572) 9.974 4.073 ( 3.682 -3.682 -7.216) 8.898 4.358 ( -5.131 5.131 -9.073) 11.618 12.659 ( 1.328 -1.328 16.691) 16.796 13.528 ( 1.057 -1.057 -0.063) 1.497 13.552 ( 8.785 -8.785 -6.951) 14.236 23.831 ( -1.412 1.412 -0.337) 2.025 23.926 ( -1.937 1.937 -1.234) 3.005 23.998 ( -0.963 0.963 -0.392) 1.417 24.015 ( -2.249 2.249 0.586) 3.235 24.105 ( -0.303 0.303 -0.514) 0.669 47.114 ( -1.809 1.809 3.986) 4.737 47.252 ( 2.704 -2.704 -3.680) 5.307 56.102 ( 1.431 -1.431 0.636) 2.121 56.317 ( -0.152 0.152 -0.448) 0.496 ======================= Grid point 35 (20/120) ======================= q-point: ( 0.31 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -10.235 10.099 10.161) 17.606 1.097 ( -9.338 6.747 12.865) 17.270 1.914 ( -19.005 6.105 20.546) 28.646 2.909 ( 2.612 -3.328 1.867) 4.624 3.099 ( 1.868 2.095 7.378) 7.894 3.269 ( -0.734 -10.978 0.975) 11.045 3.800 ( -2.649 10.881 -7.924) 13.718 4.108 ( -3.362 0.129 -7.352) 8.085 4.579 ( 13.331 -6.679 0.171) 14.911 12.954 ( 5.028 3.306 -1.337) 6.164 13.282 ( -10.635 0.397 -4.377) 11.507 13.441 ( -1.524 0.934 0.345) 1.821 23.839 ( 0.229 -0.492 1.061) 1.191 23.933 ( 2.972 -2.079 3.864) 5.300 24.010 ( 2.044 0.705 0.534) 2.227 24.058 ( -0.453 -0.024 0.821) 0.938 24.111 ( 1.269 -2.006 2.007) 3.109 46.867 ( 12.902 11.781 -0.488) 17.478 47.969 ( -18.741 -13.468 -21.501) 31.542 56.048 ( -1.490 4.592 -1.652) 5.102 56.275 ( -0.452 0.337 0.286) 0.632 ======================= Grid point 37 (21/120) ======================= q-point: (-0.25 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -0.000 -10.498 -10.741) 15.020 1.035 ( -0.000 -9.544 -13.464) 16.503 1.857 ( -0.000 -21.097 -23.070) 31.262 2.950 ( -0.000 2.356 -2.630) 3.531 3.067 ( -0.000 -0.203 -6.868) 6.871 3.462 ( 0.000 -0.595 0.557) 0.815 3.607 ( 0.000 -3.110 9.204) 9.715 4.108 ( 0.000 -3.986 6.239) 7.403 4.650 ( 0.000 15.659 -0.922) 15.686 12.910 ( 0.000 4.398 5.375) 6.945 13.287 ( -0.000 -10.570 1.499) 10.676 13.431 ( -0.000 -1.537 -0.362) 1.579 23.844 ( -0.000 0.076 -1.096) 1.099 23.960 ( -0.000 4.074 -4.310) 5.931 23.998 ( 0.000 1.841 -0.270) 1.860 24.058 ( -0.000 -0.428 -0.778) 0.888 24.134 ( -0.000 1.929 -2.419) 3.094 46.730 ( 0.000 12.387 0.499) 12.397 48.122 ( 0.000 -24.347 24.580) 34.597 55.993 ( -0.000 -1.009 0.106) 1.015 56.273 ( -0.000 -0.198 -0.503) 0.541 ======================= Grid point 38 (22/120) ======================= q-point: (-0.25 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 8.216 -8.216 -13.603) 17.890 0.894 ( 9.089 -9.089 -14.897) 19.676 1.621 ( 10.039 -10.039 -27.852) 31.262 2.956 ( -2.178 2.178 -2.734) 4.118 3.090 ( 2.741 -2.741 -7.042) 8.038 3.315 ( -5.875 5.875 0.927) 8.360 3.690 ( 8.791 -8.791 8.120) 14.850 4.041 ( 2.646 -2.646 7.956) 8.792 4.833 ( -11.360 11.360 -2.946) 16.333 13.021 ( -0.022 0.022 2.826) 2.826 13.105 ( 4.978 -4.978 7.747) 10.468 13.416 ( 0.961 -0.961 -0.407) 1.418 23.844 ( -0.239 0.239 -1.161) 1.209 23.994 ( -2.682 2.682 -2.458) 4.520 24.037 ( -0.441 0.441 -0.475) 0.784 24.051 ( 0.176 -0.176 -1.022) 1.052 24.169 ( -4.651 4.651 -4.527) 7.985 47.023 ( 0.144 -0.144 0.074) 0.216 47.596 ( 14.558 -14.558 23.340) 31.122 56.005 ( 2.528 -2.528 1.254) 3.789 56.275 ( -0.304 0.304 -0.896) 0.994 ======================= Grid point 40 (23/120) ======================= q-point: (-0.25 -0.03 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 9.082 9.198 -7.639) 15.015 1.277 ( 11.178 7.283 -6.028) 14.640 2.304 ( 19.799 2.003 -15.255) 25.075 2.859 ( -2.393 -3.697 -1.479) 4.646 3.053 ( -2.178 -2.419 -5.257) 6.183 3.298 ( 1.632 -9.808 -3.919) 10.687 3.817 ( -0.372 10.823 6.763) 12.768 4.123 ( -3.513 -0.288 -0.355) 3.543 4.366 ( -6.819 -3.172 9.705) 12.278 12.847 ( -5.767 2.688 -0.349) 6.372 13.466 ( 4.712 0.461 -0.137) 4.736 13.474 ( 4.520 0.842 -0.097) 4.599 23.837 ( 0.097 -0.778 -0.828) 1.140 23.897 ( -0.646 -1.008 -2.321) 2.612 23.971 ( -1.766 0.601 -0.191) 1.875 24.068 ( 0.517 -0.008 -0.546) 0.753 24.101 ( -0.073 -1.654 -0.822) 1.848 46.611 ( -11.959 11.241 0.369) 16.416 48.238 ( 8.305 -18.062 14.810) 24.790 56.062 ( 0.107 4.370 0.905) 4.464 56.290 ( 0.855 0.590 0.198) 1.058 ======================= Grid point 41 (24/120) ======================= q-point: (-0.25 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 8.475 9.456 -2.375) 12.918 1.731 ( 11.453 12.790 -2.593) 17.363 2.556 ( 3.415 -3.661 -2.216) 5.475 2.780 ( 4.142 -4.185 -3.558) 6.880 2.867 ( -3.093 -9.319 -1.381) 9.915 3.196 ( 1.411 -4.509 -14.706) 15.446 3.933 ( -4.726 3.698 -1.266) 6.132 4.048 ( -3.714 5.878 7.111) 9.946 4.283 ( 1.633 -2.618 11.926) 12.319 12.771 ( -5.174 0.577 -10.487) 11.708 13.514 ( 0.700 1.335 -0.094) 1.510 13.608 ( 1.511 4.234 5.154) 6.839 23.820 ( 0.423 -1.327 -0.357) 1.438 23.888 ( 1.386 -1.099 -0.366) 1.806 23.954 ( -0.674 0.244 0.051) 0.719 24.053 ( 0.198 -2.619 -0.424) 2.661 24.086 ( 0.477 0.110 0.031) 0.490 46.693 ( -5.378 14.592 -0.487) 15.560 47.894 ( -0.553 -21.992 5.976) 22.796 56.120 ( -1.250 2.617 0.538) 2.949 56.313 ( 0.181 0.426 0.619) 0.773 ======================= Grid point 42 (25/120) ======================= q-point: (-0.25 -0.03 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 3.758 9.234 1.395) 10.067 2.173 ( 8.334 10.729 0.730) 13.605 2.434 ( -0.051 -6.790 -0.636) 6.820 2.616 ( -2.983 -10.523 -1.724) 11.073 2.711 ( 2.181 -7.973 -1.075) 8.335 3.200 ( 2.771 -0.820 -16.276) 16.530 3.895 ( -5.449 4.434 -1.863) 7.268 4.119 ( -1.236 3.592 9.282) 10.029 4.281 ( 2.650 -2.310 8.585) 9.277 12.693 ( -2.395 -0.125 -17.092) 17.259 13.543 ( -0.326 1.129 -0.017) 1.175 13.686 ( -4.389 6.529 10.130) 12.826 23.807 ( 0.940 -1.279 0.074) 1.589 23.892 ( 1.467 -1.443 0.376) 2.092 23.962 ( 1.438 -0.113 -0.047) 1.443 24.002 ( 0.131 -2.667 -0.156) 2.675 24.098 ( 0.366 0.045 0.373) 0.525 46.958 ( 5.457 11.186 -1.993) 12.605 47.442 ( -8.008 -13.788 2.832) 16.194 56.127 ( -1.219 1.047 -0.268) 1.629 56.316 ( -0.036 -0.060 0.479) 0.484 ======================= Grid point 46 (26/120) ======================= q-point: ( 0.18 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 15.142 6.615) 16.523 0.807 ( 0.000 14.531 10.145) 17.722 1.471 ( 0.000 27.820 16.078) 32.132 2.899 ( 0.000 -1.565 2.246) 2.738 2.955 ( 0.000 0.172 4.595) 4.598 3.477 ( -0.000 0.267 -0.815) 0.858 3.793 ( -0.000 0.860 -10.534) 10.569 4.136 ( 0.000 -2.494 3.591) 4.372 4.666 ( -0.000 -6.825 -2.295) 7.200 12.989 ( -0.000 -5.685 -2.869) 6.367 13.286 ( 0.000 6.328 1.131) 6.428 13.426 ( 0.000 1.602 0.208) 1.616 23.825 ( 0.000 -0.131 1.267) 1.274 23.855 ( 0.000 -1.419 5.703) 5.877 23.995 ( -0.000 -1.708 0.069) 1.709 24.045 ( 0.000 0.571 0.508) 0.764 24.099 ( 0.000 0.026 1.158) 1.158 46.737 ( -0.000 -12.417 -0.288) 12.420 48.654 ( -0.000 12.477 -28.513) 31.124 55.994 ( 0.000 0.914 -0.065) 0.916 56.275 ( -0.000 0.700 -0.718) 1.003 ======================= Grid point 47 (27/120) ======================= q-point: ( 0.18 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 6.441 14.389 4.020) 16.269 1.180 ( 8.578 15.508 4.317) 18.240 2.055 ( 6.639 22.931 10.006) 25.885 2.831 ( -2.922 -2.450 1.257) 4.015 2.949 ( -1.518 -0.564 4.773) 5.040 3.261 ( -15.516 0.189 0.661) 15.531 3.909 ( 5.751 -2.300 -2.678) 6.748 4.098 ( 7.000 -6.195 0.816) 9.383 4.546 ( -3.362 -1.793 -7.616) 8.516 12.818 ( -4.283 -7.079 2.122) 8.541 13.462 ( 4.634 3.233 0.141) 5.652 13.469 ( 3.326 2.560 0.340) 4.211 23.824 ( -0.732 0.489 0.416) 0.974 23.853 ( -0.636 1.704 2.063) 2.751 23.969 ( 0.548 -1.542 -0.004) 1.636 24.060 ( 0.165 0.730 0.209) 0.777 24.088 ( -1.498 0.336 0.564) 1.636 46.616 ( 11.007 -12.157 -0.185) 16.401 48.504 ( -22.555 1.024 -11.812) 25.481 56.077 ( 5.350 -0.647 -0.601) 5.423 56.302 ( 1.196 0.700 -0.910) 1.658 ======================= Grid point 48 (28/120) ======================= q-point: ( 0.18 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 7.995 13.743 0.340) 15.903 1.671 ( 10.671 14.620 3.533) 18.442 2.522 ( 3.996 9.400 0.993) 10.262 2.717 ( -2.641 -0.519 2.988) 4.022 2.836 ( -7.617 -2.170 2.051) 8.181 2.983 ( -12.452 0.585 6.973) 14.284 3.896 ( 2.691 -4.739 1.671) 5.700 4.172 ( 8.446 -3.806 -4.909) 10.484 4.468 ( -3.957 1.041 -7.102) 8.196 12.588 ( -5.076 -6.039 7.754) 11.062 13.512 ( 1.333 0.781 0.065) 1.546 13.685 ( 10.922 -0.682 -2.846) 11.308 23.815 ( -1.309 0.767 0.187) 1.529 23.882 ( -1.312 2.727 0.318) 3.043 23.955 ( 0.161 -0.569 -0.070) 0.595 24.047 ( -2.531 0.222 0.142) 2.544 24.086 ( 0.390 0.703 0.042) 0.805 46.684 ( 13.773 -5.473 0.370) 14.825 47.999 ( -23.963 -3.874 -4.447) 24.679 56.128 ( 2.603 -1.893 -0.253) 3.228 56.328 ( 0.691 -0.332 -0.760) 1.079 ======================= Grid point 49 (29/120) ======================= q-point: ( 0.18 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 7.031 8.904 -2.651) 11.651 2.131 ( 7.660 13.113 4.316) 15.788 2.449 ( -6.746 -4.274 -1.674) 8.159 2.593 ( -10.634 -3.009 0.699) 11.074 2.685 ( -6.847 1.708 1.445) 7.203 2.949 ( 1.069 4.006 9.561) 10.421 3.870 ( 4.229 -4.809 0.780) 6.451 4.240 ( 5.029 -3.084 -4.036) 7.147 4.431 ( -3.873 2.951 -6.181) 7.868 12.427 ( -2.168 -2.422 10.336) 10.835 13.542 ( 1.095 -0.262 0.025) 1.126 13.830 ( 10.453 -6.433 -5.035) 13.267 23.808 ( -1.306 1.179 -0.030) 1.760 23.899 ( -2.091 2.479 -0.332) 3.260 23.959 ( -0.411 1.243 0.223) 1.328 24.000 ( -2.255 0.077 0.033) 2.257 24.104 ( 0.098 0.456 -0.226) 0.519 46.926 ( 9.331 5.251 1.264) 10.781 47.492 ( -12.715 -8.940 -2.158) 15.692 56.123 ( 1.033 -1.625 0.164) 1.933 56.325 ( -0.046 -0.213 -0.412) 0.466 ======================= Grid point 54 (30/120) ======================= q-point: ( 0.18 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -9.931 9.931 12.730) 18.955 0.645 ( -11.771 11.771 10.665) 19.770 1.142 ( -18.016 18.016 20.523) 32.716 2.906 ( 1.324 -1.324 2.159) 2.858 2.964 ( -0.565 0.565 5.663) 5.719 3.333 ( 6.204 -6.204 -0.797) 8.810 3.872 ( -7.070 7.070 -10.723) 14.662 4.159 ( -3.262 3.262 -4.327) 6.324 4.759 ( 8.940 -8.940 5.031) 13.607 13.048 ( 3.697 -3.697 -0.140) 5.230 13.218 ( -5.408 5.408 -4.086) 8.671 13.409 ( -0.990 0.990 0.233) 1.419 23.826 ( 0.198 -0.198 0.647) 0.705 23.888 ( 4.207 -4.207 9.429) 11.149 24.030 ( 0.353 -0.353 0.255) 0.560 24.037 ( -0.257 0.257 0.400) 0.540 24.091 ( 1.476 -1.476 2.701) 3.413 47.025 ( 0.166 -0.166 -0.079) 0.247 48.209 ( -9.739 9.739 -40.324) 42.611 56.039 ( -3.841 3.841 -2.291) 5.896 56.270 ( -0.354 0.354 -0.507) 0.712 ======================= Grid point 55 (31/120) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.000 -6.056 -7.843) 9.909 1.389 ( -0.000 -2.903 -10.558) 10.950 2.615 ( -0.000 -17.760 -15.462) 23.548 2.919 ( 0.000 2.889 0.133) 2.892 3.198 ( -0.000 0.847 -6.780) 6.832 3.482 ( -0.000 -0.646 -1.056) 1.238 3.492 ( 0.000 -2.084 7.052) 7.353 4.018 ( 0.000 -3.585 12.432) 12.939 4.348 ( 0.000 17.120 -3.726) 17.521 12.738 ( 0.000 2.726 4.574) 5.325 13.467 ( -0.000 -1.310 -0.293) 1.342 13.491 ( -0.000 -11.849 1.790) 11.983 23.862 ( -0.000 0.133 -0.933) 0.943 23.955 ( -0.000 2.880 -2.377) 3.734 23.966 ( 0.000 1.769 -0.282) 1.791 24.078 ( -0.000 -0.237 -0.561) 0.609 24.137 ( -0.000 0.973 -0.906) 1.329 46.485 ( 0.000 10.762 0.449) 10.771 48.142 ( 0.000 -14.151 12.201) 18.685 56.011 ( -0.000 -0.856 0.019) 0.856 56.293 ( -0.000 -0.390 -0.792) 0.883 ======================= Grid point 56 (32/120) ======================= q-point: (-0.38 -0.05 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 8.764 -6.131 -11.540) 15.734 1.357 ( 5.707 -7.083 -14.432) 17.059 2.304 ( 1.989 -12.369 -19.708) 23.353 2.930 ( -3.989 3.063 0.098) 5.030 3.189 ( -5.097 4.343 -2.072) 7.010 3.329 ( 0.781 -5.559 -4.160) 6.987 3.659 ( 9.973 -2.030 5.626) 11.629 3.926 ( -1.258 -3.804 10.960) 11.669 4.613 ( -7.474 15.546 -3.010) 17.510 12.884 ( 9.016 3.261 6.210) 11.423 13.188 ( -3.098 -14.394 5.487) 15.713 13.448 ( 0.892 -1.426 -0.408) 1.731 23.861 ( -0.563 0.429 -1.255) 1.441 23.982 ( -1.827 2.456 -1.641) 3.473 24.024 ( 0.184 2.004 -0.896) 2.203 24.075 ( 0.163 -0.205 -0.896) 0.934 24.153 ( -2.561 3.207 -2.191) 4.652 46.855 ( 12.434 13.068 0.758) 18.054 47.641 ( -11.079 -21.087 13.114) 27.191 56.023 ( 2.890 -1.620 0.984) 3.456 56.291 ( 0.002 0.120 -1.214) 1.220 ======================= Grid point 59 (33/120) ======================= q-point: (-0.38 -0.05 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 2.458 6.671 -4.192) 8.254 1.509 ( 5.297 10.379 -1.007) 11.696 2.748 ( 1.924 -8.461 -2.631) 9.067 2.942 ( 7.697 -1.975 -5.799) 9.837 3.074 ( -2.188 -8.824 -1.732) 9.255 3.468 ( 2.175 1.405 -9.315) 9.668 3.669 ( -0.495 8.999 7.766) 11.897 4.022 ( -10.828 -0.256 2.579) 11.134 4.086 ( 2.763 -1.720 5.730) 6.590 12.760 ( -2.415 6.869 0.289) 7.287 13.494 ( 0.579 0.840 -0.116) 1.027 13.606 ( 3.625 -3.901 -0.937) 5.407 23.852 ( 0.085 -1.026 -0.401) 1.105 23.914 ( -0.136 -0.764 -0.526) 0.938 23.947 ( -0.817 0.389 -0.072) 0.908 24.083 ( 0.188 0.057 -0.253) 0.321 24.110 ( -0.069 -1.811 -0.288) 1.835 46.438 ( -4.642 10.329 0.157) 11.325 48.153 ( 2.786 -14.526 5.378) 15.738 56.053 ( 0.051 2.776 0.252) 2.788 56.303 ( 0.373 0.158 -0.140) 0.429 ======================= Grid point 60 (34/120) ======================= q-point: ( 0.62 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 1.378 9.306 2.300) 9.685 1.852 ( 2.070 14.712 4.714) 15.586 2.595 ( 1.647 -8.153 -0.490) 8.332 2.840 ( -2.367 -9.719 -0.757) 10.032 2.912 ( 1.164 -9.052 -1.010) 9.183 3.541 ( 2.472 0.386 -16.008) 16.202 3.774 ( -3.878 5.492 9.750) 11.843 3.905 ( -3.966 4.060 -2.286) 6.119 4.155 ( 6.246 -1.854 8.415) 10.642 12.890 ( -0.910 8.989 -8.029) 12.087 13.503 ( -4.742 -3.818 2.287) 6.503 13.518 ( -0.490 1.226 0.140) 1.328 23.832 ( 0.572 -1.450 0.197) 1.571 23.907 ( 1.036 -1.230 0.761) 1.779 23.957 ( 1.310 0.258 0.236) 1.356 24.063 ( 0.276 -2.900 -0.170) 2.918 24.090 ( 0.240 0.042 0.366) 0.440 46.697 ( 4.866 15.543 -0.445) 16.293 47.759 ( -7.190 -19.489 -0.045) 20.773 56.100 ( -0.614 2.390 -0.365) 2.495 56.309 ( 0.038 0.021 0.268) 0.272 ======================= Grid point 61 (35/120) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -6.238 6.238 4.727) 10.008 2.039 ( -6.424 6.424 9.404) 13.076 2.589 ( 2.937 -2.937 -1.149) 4.309 2.636 ( 5.142 -5.142 -1.186) 7.368 2.798 ( 5.900 -5.900 -0.610) 8.366 3.568 ( 1.943 -1.943 -17.104) 17.324 3.785 ( -5.228 5.228 6.553) 9.879 3.920 ( -2.739 2.739 2.563) 4.645 4.208 ( 4.306 -4.306 6.254) 8.729 13.003 ( -2.911 2.911 -18.881) 19.325 13.377 ( -4.281 4.281 11.540) 13.032 13.527 ( -1.141 1.141 0.119) 1.618 23.823 ( 1.174 -1.174 0.491) 1.732 23.904 ( 1.330 -1.330 1.016) 2.138 23.990 ( 0.924 -0.924 0.412) 1.370 24.021 ( 2.096 -2.096 -0.065) 2.965 24.094 ( 0.096 -0.096 0.581) 0.596 47.175 ( -1.878 1.878 4.250) 5.011 47.214 ( 2.203 -2.203 -6.609) 7.306 56.118 ( -1.185 1.185 -1.005) 1.954 56.309 ( 0.025 -0.025 0.339) 0.341 ======================= Grid point 64 (36/120) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 0.000 17.816 -0.000) 17.816 0.357 ( 0.000 18.187 -0.000) 18.187 0.675 ( 0.000 34.017 -0.000) 34.017 2.895 ( -0.000 -0.639 0.000) 0.639 2.903 ( 0.000 0.199 -0.000) 0.199 3.486 ( -0.000 -0.090 0.000) 0.090 4.022 ( -0.000 -1.031 0.000) 1.031 4.081 ( -0.000 -2.981 0.000) 2.981 4.726 ( -0.000 -0.990 0.000) 0.990 13.111 ( -0.000 -3.427 0.000) 3.427 13.182 ( 0.000 3.632 -0.000) 3.632 13.397 ( 0.000 1.014 -0.000) 1.014 23.741 ( 0.000 1.148 -0.000) 1.148 23.823 ( -0.000 -0.006 0.000) 0.006 24.022 ( -0.000 -1.107 0.000) 1.107 24.030 ( 0.000 0.359 -0.000) 0.359 24.080 ( 0.000 0.338 -0.000) 0.338 46.948 ( -0.000 -8.112 0.000) 8.112 49.000 ( -0.000 -0.338 0.000) 0.338 55.980 ( 0.000 0.635 -0.000) 0.635 56.275 ( 0.000 0.457 -0.000) 0.457 ======================= Grid point 65 (37/120) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 7.260 16.649 -0.000) 18.163 0.827 ( 10.900 15.737 -0.000) 19.143 1.451 ( 13.833 27.287 -0.000) 30.593 2.859 ( -1.677 -1.723 0.000) 2.405 2.901 ( -0.950 -0.120 -0.000) 0.958 3.273 ( -14.009 -1.620 -0.000) 14.102 3.987 ( -0.208 -2.110 0.000) 2.120 4.184 ( 11.186 -3.662 0.000) 11.770 4.649 ( -4.261 -1.431 -0.000) 4.495 12.930 ( -6.835 -6.516 -0.000) 9.444 13.371 ( 8.251 5.788 0.000) 10.078 13.433 ( 0.955 1.599 -0.000) 1.862 23.779 ( 0.440 2.010 -0.000) 2.057 23.818 ( -0.553 0.020 -0.000) 0.554 24.003 ( 0.701 -1.779 0.000) 1.912 24.044 ( 0.406 0.656 -0.000) 0.772 24.072 ( -1.542 0.507 -0.000) 1.623 46.876 ( 10.921 -12.712 0.000) 16.759 48.648 ( -27.112 -0.795 -0.000) 27.124 56.097 ( 6.910 -0.204 0.000) 6.913 56.302 ( 1.688 0.830 0.000) 1.881 ======================= Grid point 66 (38/120) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 8.721 15.913 -0.000) 18.146 1.349 ( 12.083 14.435 -0.000) 18.825 2.192 ( 14.554 19.209 -0.000) 24.100 2.758 ( -3.299 -3.526 0.000) 4.829 2.833 ( -4.804 -1.763 -0.000) 5.117 2.963 ( -12.716 -3.116 -0.000) 13.092 3.945 ( 0.781 -2.413 0.000) 2.536 4.298 ( 7.444 -3.472 0.000) 8.214 4.536 ( -4.768 -0.584 -0.000) 4.804 12.643 ( -7.693 -7.258 -0.000) 10.576 13.489 ( 1.429 1.472 -0.000) 2.052 13.676 ( 11.078 4.888 0.000) 12.108 23.803 ( -0.956 0.104 -0.000) 0.962 23.825 ( -0.096 2.140 -0.000) 2.142 23.979 ( 0.336 -1.689 0.000) 1.722 24.042 ( -2.309 0.275 -0.000) 2.325 24.070 ( 0.661 0.798 -0.000) 1.037 46.859 ( 11.630 -11.288 0.000) 16.207 48.088 ( -26.414 -0.999 -0.000) 26.432 56.166 ( 2.377 -1.408 0.000) 2.763 56.350 ( 1.598 -0.469 0.000) 1.666 ======================= Grid point 67 (39/120) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 8.657 14.659 -0.000) 17.024 1.837 ( 10.506 12.586 -0.000) 16.394 2.585 ( -5.999 -6.577 0.000) 8.902 2.652 ( -10.421 -4.166 -0.000) 11.222 2.666 ( -6.548 -1.086 -0.000) 6.637 2.723 ( 8.654 9.465 -0.000) 12.825 3.928 ( 2.010 -2.231 0.000) 3.003 4.344 ( 4.115 -3.056 0.000) 5.125 4.455 ( -3.749 0.922 -0.000) 3.861 12.395 ( -4.932 -4.639 -0.000) 6.771 13.537 ( 1.216 0.692 0.000) 1.400 13.943 ( 9.787 0.555 0.000) 9.803 23.791 ( -0.871 0.506 -0.000) 1.007 23.854 ( -0.916 1.889 -0.000) 2.099 23.954 ( -0.382 -0.717 0.000) 0.812 23.999 ( -2.002 -0.037 -0.000) 2.003 24.096 ( 0.460 0.597 -0.000) 0.753 46.901 ( 7.500 -3.574 0.000) 8.308 47.632 ( -15.352 -3.273 -0.000) 15.697 56.158 ( 0.340 -1.799 0.000) 1.831 56.341 ( -0.225 -0.920 0.000) 0.948 ======================= Grid point 68 (40/120) ======================= q-point: ( 0.06 -0.06 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -2.598 2.598 -0.000) 3.674 2.163 ( -0.342 0.342 -0.000) 0.483 2.350 ( -1.252 1.252 -0.000) 1.771 2.402 ( -3.978 3.978 -0.000) 5.625 2.593 ( -1.777 1.777 -0.000) 2.513 2.916 ( 1.059 -1.059 0.000) 1.498 3.928 ( 2.303 -2.303 0.000) 3.256 4.351 ( 2.674 -2.674 0.000) 3.782 4.428 ( -2.308 2.308 -0.000) 3.264 12.298 ( -0.112 0.112 -0.000) 0.158 13.557 ( 0.380 -0.380 0.000) 0.538 14.047 ( 5.211 -5.211 0.000) 7.370 23.788 ( -0.729 0.729 -0.000) 1.031 23.864 ( -1.511 1.511 -0.000) 2.137 23.942 ( -0.635 0.635 -0.000) 0.899 23.976 ( -0.427 0.427 -0.000) 0.604 24.107 ( -0.084 0.084 -0.000) 0.119 46.964 ( -1.473 1.473 -0.000) 2.084 47.425 ( 1.325 -1.325 0.000) 1.874 56.136 ( 0.689 -0.689 0.000) 0.975 56.329 ( 0.086 -0.086 0.000) 0.122 ======================= Grid point 74 (41/120) ======================= q-point: (-0.51 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -0.000 1.333 -3.251) 3.514 1.529 ( -0.000 4.800 -6.043) 7.717 2.862 ( 0.000 0.478 1.556) 1.628 3.004 ( 0.000 -4.649 2.237) 5.159 3.199 ( 0.000 3.113 3.199) 4.463 3.507 ( -0.000 0.608 -1.169) 1.318 3.514 ( -0.000 -1.800 -3.113) 3.596 3.828 ( 0.000 -6.176 8.883) 10.819 4.226 ( -0.000 9.066 -10.002) 13.499 12.658 ( 0.000 -1.110 1.863) 2.168 13.488 ( -0.000 -0.394 -0.082) 0.402 13.615 ( 0.000 -6.748 5.381) 8.631 23.868 ( -0.000 0.445 -0.210) 0.492 23.941 ( -0.000 2.227 -1.388) 2.624 23.945 ( 0.000 0.878 -0.227) 0.907 24.086 ( -0.000 0.136 -0.109) 0.174 24.131 ( 0.000 0.437 0.039) 0.439 46.330 ( 0.000 4.026 0.115) 4.027 48.240 ( -0.000 -8.636 0.423) 8.647 56.022 ( -0.000 -0.313 0.013) 0.313 56.307 ( -0.000 0.144 -0.305) 0.337 ======================= Grid point 75 (42/120) ======================= q-point: (-0.51 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 8.063 -1.446 -7.869) 11.359 1.670 ( 6.514 1.717 -12.299) 14.023 2.741 ( -6.198 -4.411 -3.378) 8.323 2.883 ( -2.629 -2.782 0.324) 3.842 3.134 ( -9.638 2.725 0.617) 10.035 3.484 ( 6.354 -5.683 2.318) 8.835 3.602 ( 4.475 0.224 1.017) 4.595 3.789 ( 1.573 -1.321 6.174) 6.507 4.414 ( -4.278 13.104 -7.358) 15.625 12.720 ( 7.110 0.239 6.528) 9.655 13.377 ( -1.966 -13.979 5.554) 15.170 13.480 ( 0.835 -1.144 -0.248) 1.438 23.870 ( -0.883 0.738 -0.778) 1.389 23.964 ( -1.077 2.057 -1.147) 2.590 23.997 ( -0.105 2.902 -1.405) 3.226 24.089 ( 0.075 0.099 -0.407) 0.426 24.131 ( -1.902 1.666 -0.549) 2.588 46.592 ( 11.193 11.274 0.591) 15.898 47.847 ( -12.715 -17.175 4.636) 21.867 56.035 ( 2.281 -1.027 0.436) 2.539 56.310 ( -0.010 0.151 -0.835) 0.848 ======================= Grid point 76 (43/120) ======================= q-point: (-0.51 -0.06 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 4.936 -4.936 -10.538) 12.641 1.769 ( 7.452 -7.452 -13.278) 16.951 2.614 ( 1.078 -1.078 -8.394) 8.531 2.821 ( -4.017 4.017 2.408) 6.171 3.046 ( -6.963 6.963 0.703) 9.872 3.495 ( 8.786 -8.786 2.146) 12.609 3.658 ( -2.150 2.150 12.688) 13.047 3.790 ( 4.022 -4.022 -5.063) 7.615 4.509 ( -10.350 10.350 -5.768) 15.733 12.865 ( 3.922 -3.922 14.911) 15.909 13.138 ( 7.806 -7.806 -1.178) 11.102 13.477 ( 1.301 -1.301 -0.313) 1.866 23.868 ( -1.008 1.008 -1.029) 1.758 23.974 ( -2.050 2.050 -1.596) 3.309 24.028 ( -0.965 0.965 -0.524) 1.462 24.089 ( -0.266 0.266 -0.303) 0.482 24.130 ( -2.938 2.938 -1.523) 4.425 47.095 ( 2.096 -2.096 -2.111) 3.639 47.258 ( 0.722 -0.722 8.276) 8.339 56.051 ( 2.078 -2.078 1.089) 3.134 56.312 ( -0.195 0.195 -1.030) 1.066 ======================= Grid point 80 (44/120) ======================= q-point: ( 0.49 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -6.226 8.846 6.802) 12.778 1.663 ( -6.110 12.306 9.572) 16.744 2.543 ( -6.949 -0.457 7.675) 10.363 2.779 ( 0.968 -6.234 0.374) 6.320 2.951 ( 4.018 -8.641 0.158) 9.531 3.466 ( -2.278 2.504 14.953) 15.331 3.840 ( 1.320 6.276 -11.018) 12.748 3.973 ( -4.788 -0.620 -10.848) 11.874 4.214 ( 10.507 -5.001 2.287) 11.859 13.005 ( 4.651 10.220 1.709) 11.358 13.362 ( -10.958 -4.556 -5.945) 13.273 13.498 ( -1.274 1.350 0.217) 1.869 23.833 ( 0.575 -1.156 0.808) 1.523 23.908 ( 1.288 -1.394 1.495) 2.416 23.987 ( 2.111 0.228 0.420) 2.165 24.067 ( 0.642 -2.811 0.956) 3.038 24.083 ( -0.132 0.054 0.305) 0.337 46.880 ( 12.315 15.540 0.130) 19.829 47.641 ( -11.649 -19.296 -8.126) 23.960 56.108 ( -0.592 2.667 -1.559) 3.145 56.300 ( -0.416 0.343 0.238) 0.589 ======================= Grid point 83 (45/120) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -0.000 0.000 -18.233) 18.233 0.345 ( -0.000 0.000 -18.233) 18.233 0.727 ( -0.000 0.000 -37.871) 37.871 2.931 ( -0.000 0.000 -2.976) 2.976 2.931 ( -0.000 0.000 -2.976) 2.976 3.476 ( 0.000 -0.000 1.165) 1.165 3.476 ( 0.000 -0.000 1.165) 1.165 4.074 ( 0.000 -0.000 3.818) 3.818 5.116 ( -0.000 0.000 -0.080) 0.080 13.108 ( 0.000 -0.000 3.831) 3.831 13.108 ( 0.000 -0.000 3.831) 3.831 13.389 ( -0.000 0.000 -0.253) 0.253 23.830 ( -0.000 0.000 -0.669) 0.669 24.031 ( -0.000 0.000 -0.464) 0.464 24.037 ( -0.000 0.000 -0.331) 0.331 24.037 ( -0.000 0.000 -0.331) 0.331 24.353 ( -0.000 0.000 -0.081) 0.081 47.028 ( 0.000 -0.000 0.283) 0.283 47.028 ( 0.000 -0.000 0.283) 0.283 55.971 ( 0.000 -0.000 0.164) 0.164 56.276 ( -0.000 0.000 -0.569) 0.569 ======================= Grid point 85 (46/120) ======================= q-point: (-0.07 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 11.281 11.281 -8.539) 18.095 1.134 ( 12.880 12.880 -6.258) 19.259 1.879 ( 18.301 18.301 -8.417) 27.216 2.823 ( -2.929 -2.929 -0.663) 4.195 2.955 ( -1.385 -1.385 -8.404) 8.629 3.061 ( -7.340 -7.340 0.049) 10.381 3.984 ( 0.298 0.298 -0.246) 0.487 4.269 ( 2.103 2.103 5.431) 6.192 4.511 ( -4.316 -4.316 5.181) 8.006 12.844 ( -6.319 -6.319 -5.482) 10.484 13.460 ( 1.596 1.596 -0.060) 2.258 13.494 ( 8.077 8.077 4.844) 12.407 23.813 ( -0.489 -0.489 -0.553) 0.885 23.829 ( -0.023 -0.023 -3.279) 3.279 24.009 ( -0.703 -0.703 -0.108) 1.000 24.040 ( -0.539 -0.539 -0.086) 0.767 24.065 ( 0.107 0.107 -0.739) 0.754 47.013 ( -0.451 -0.451 -0.554) 0.845 48.060 ( -10.289 -10.289 13.643) 19.946 56.162 ( 1.554 1.554 1.331) 2.569 56.315 ( 1.616 1.616 2.132) 3.125 ======================= Grid point 86 (47/120) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 11.764 11.764 -5.655) 17.572 1.624 ( 12.088 12.088 -3.542) 17.458 2.475 ( 10.493 10.493 -0.073) 14.839 2.689 ( -3.768 -3.768 0.662) 5.369 2.776 ( -7.247 -7.247 -0.773) 10.278 2.849 ( -2.941 -2.941 -12.134) 12.827 3.971 ( -0.455 -0.455 -1.973) 2.075 4.319 ( 0.610 0.610 6.326) 6.385 4.398 ( -1.743 -1.743 6.243) 6.712 12.597 ( -5.844 -5.844 -9.464) 12.564 13.518 ( 1.341 1.341 -0.103) 1.899 13.802 ( 7.030 7.030 6.333) 11.787 23.793 ( -0.447 -0.447 -0.338) 0.716 23.840 ( 0.392 0.392 -1.049) 1.187 23.976 ( -0.965 -0.965 -0.065) 1.367 24.005 ( -0.989 -0.989 -0.028) 1.399 24.083 ( 0.572 0.572 0.007) 0.809 46.992 ( -0.588 -0.588 -1.476) 1.694 47.667 ( -8.566 -8.566 5.553) 13.326 56.178 ( -0.372 -0.372 0.434) 0.683 56.344 ( -0.201 -0.201 1.376) 1.404 ======================= Grid point 87 (48/120) ======================= q-point: (-0.07 -0.07 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 9.521 9.521 -4.043) 14.058 2.053 ( 9.395 9.395 -1.879) 13.419 2.461 ( -6.711 -6.711 -1.676) 9.637 2.471 ( -7.346 -7.346 -0.454) 10.399 2.587 ( -1.857 -1.857 0.464) 2.667 2.943 ( 3.980 3.980 -7.731) 9.563 3.961 ( -0.112 -0.112 -1.165) 1.176 4.329 ( 0.032 0.032 6.660) 6.660 4.359 ( -0.411 -0.411 4.005) 4.047 12.429 ( -2.379 -2.379 -11.041) 11.542 13.556 ( 0.535 0.535 -0.064) 0.759 13.999 ( 2.736 2.736 7.450) 8.395 23.782 ( -0.111 -0.111 -0.076) 0.174 23.852 ( 0.154 0.154 -0.488) 0.535 23.943 ( -0.544 -0.544 -0.169) 0.788 23.975 ( -0.456 -0.456 0.145) 0.661 24.101 ( 0.260 0.260 0.240) 0.439 46.974 ( -0.280 -0.280 -2.192) 2.228 47.440 ( -2.943 -2.943 3.034) 5.151 56.151 ( -0.666 -0.666 0.016) 0.943 56.328 ( -0.299 -0.299 0.542) 0.688 ======================= Grid point 92 (49/120) ======================= q-point: ( 0.37 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.000 9.259 1.390) 9.363 1.429 ( 0.000 11.700 -0.500) 11.711 2.666 ( 0.000 16.072 15.058) 22.024 2.851 ( 0.000 -2.139 1.695) 2.729 3.071 ( 0.000 0.653 5.911) 5.947 3.501 ( -0.000 1.468 -0.678) 1.617 3.610 ( -0.000 -1.746 -5.517) 5.787 3.956 ( 0.000 -11.786 4.563) 12.638 4.352 ( -0.000 1.794 -13.652) 13.770 12.712 ( -0.000 -5.063 -0.888) 5.140 13.484 ( 0.000 0.755 0.114) 0.763 13.549 ( 0.000 0.065 7.391) 7.391 23.854 ( 0.000 0.711 0.368) 0.801 23.916 ( 0.000 1.767 0.103) 1.770 23.943 ( -0.000 -0.395 -0.128) 0.415 24.077 ( 0.000 0.508 0.291) 0.585 24.119 ( 0.000 0.194 0.548) 0.582 46.337 ( -0.000 -4.584 -0.213) 4.589 48.459 ( -0.000 -4.360 -9.673) 10.610 56.022 ( 0.000 0.300 0.033) 0.302 56.300 ( 0.000 0.745 -0.068) 0.748 ======================= Grid point 93 (50/120) ======================= q-point: ( 0.37 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 7.630 6.460 -3.141) 10.479 1.727 ( 7.075 11.036 -6.543) 14.651 2.723 ( -7.067 0.730 2.888) 7.669 2.887 ( -0.537 0.527 8.182) 8.217 3.031 ( -7.238 2.468 3.555) 8.433 3.364 ( -7.814 2.950 5.771) 10.152 3.718 ( 3.776 -8.952 0.225) 9.718 3.820 ( 9.981 -2.292 -3.881) 10.951 4.409 ( -2.590 6.148 -11.186) 13.025 12.647 ( 2.156 -3.979 4.957) 6.712 13.483 ( 2.202 -7.774 5.719) 9.899 13.498 ( 0.925 -0.575 0.193) 1.106 23.860 ( -1.053 1.049 -0.123) 1.491 23.948 ( -0.521 1.338 -0.712) 1.602 23.964 ( -0.463 3.063 -1.101) 3.287 24.087 ( -0.102 0.434 0.002) 0.446 24.110 ( -1.493 0.643 0.323) 1.657 46.430 ( 10.029 3.953 0.189) 10.782 48.130 ( -14.000 -12.985 -3.162) 19.354 56.047 ( 2.304 -0.730 0.076) 2.418 56.314 ( 0.119 0.446 -0.318) 0.561 ======================= Grid point 94 (51/120) ======================= q-point: (-0.63 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 6.515 1.716 -7.801) 10.308 2.058 ( 9.898 2.671 -9.921) 14.266 2.614 ( -5.747 2.946 3.332) 7.267 2.747 ( -6.716 -2.432 3.527) 7.966 2.921 ( -8.812 3.406 2.059) 9.669 3.340 ( -4.880 5.379 12.049) 14.069 3.632 ( 7.162 -9.120 1.097) 11.648 3.971 ( 6.884 -2.259 -5.736) 9.241 4.469 ( -5.873 7.856 -9.005) 13.315 12.630 ( 1.911 -2.130 13.419) 13.721 13.377 ( 8.293 -11.935 -1.094) 14.575 13.505 ( 1.230 -1.022 -0.133) 1.605 23.859 ( -1.419 1.359 -0.497) 2.027 23.963 ( -1.620 2.132 -1.445) 3.043 24.008 ( -0.671 2.355 -0.668) 2.538 24.070 ( -2.585 1.104 0.396) 2.839 24.112 ( -0.571 1.105 -0.587) 1.376 46.859 ( 16.468 12.595 0.864) 20.750 47.505 ( -17.159 -17.693 -0.078) 24.647 56.069 ( 2.036 -1.480 0.578) 2.582 56.321 ( -0.204 0.354 -0.539) 0.677 ======================= Grid point 99 (52/120) ======================= q-point: ( 0.37 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -9.500 9.500 9.783) 16.620 1.297 ( -10.964 10.964 10.611) 18.789 2.103 ( -13.013 13.013 14.528) 23.446 2.838 ( 3.798 -3.798 0.730) 5.421 3.059 ( 6.882 -6.882 -0.161) 9.735 3.163 ( -0.670 0.670 12.800) 12.835 3.952 ( -4.236 4.236 -4.547) 7.521 4.121 ( -1.292 1.292 -9.982) 10.148 4.423 ( 8.441 -8.441 -2.738) 12.248 12.968 ( 2.659 -2.659 6.910) 7.867 13.355 ( -7.254 7.254 -9.610) 14.057 13.465 ( -1.490 1.490 0.273) 2.125 23.827 ( 0.599 -0.599 0.953) 1.275 23.895 ( 1.631 -1.631 3.201) 3.946 24.013 ( 0.782 -0.782 0.248) 1.134 24.052 ( 0.568 -0.568 1.220) 1.461 24.079 ( 0.659 -0.659 0.769) 1.208 47.029 ( -0.137 0.137 1.170) 1.186 47.755 ( 3.770 -3.770 -17.004) 17.820 56.123 ( -2.385 2.385 -2.508) 4.204 56.288 ( -0.929 0.929 -0.445) 1.388 ======================= Grid point 101 (53/120) ======================= q-point: (-0.20 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -0.000 -7.050 -15.574) 17.096 0.829 ( -0.000 -11.286 -15.929) 19.522 1.527 ( -0.000 -11.539 -31.202) 33.267 2.987 ( -0.000 1.353 -3.423) 3.681 3.044 ( -0.000 -2.526 -5.179) 5.763 3.454 ( 0.000 -0.256 0.875) 0.911 3.516 ( 0.000 -5.476 6.633) 8.601 4.016 ( 0.000 -4.424 7.487) 8.696 4.957 ( 0.000 14.346 -2.518) 14.565 12.979 ( 0.000 2.506 6.670) 7.125 13.094 ( 0.000 -8.372 5.736) 10.148 13.406 ( -0.000 -0.971 -0.428) 1.061 23.846 ( -0.000 0.136 -1.192) 1.199 24.029 ( -0.000 1.253 -0.459) 1.334 24.030 ( -0.000 2.041 -1.564) 2.572 24.051 ( -0.000 -0.297 -0.865) 0.915 24.233 ( -0.000 8.516 -4.362) 9.567 46.938 ( 0.000 8.124 0.513) 8.140 47.492 ( 0.000 -37.259 18.609) 41.648 55.975 ( -0.000 -0.738 0.217) 0.769 56.280 ( -0.000 0.831 -1.073) 1.357 ======================= Grid point 104 (54/120) ======================= q-point: (-0.20 -0.09 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 9.232 9.755 -7.254) 15.265 1.507 ( 11.192 12.033 -7.115) 17.907 2.377 ( 13.633 5.651 -8.839) 17.202 2.772 ( -2.543 -5.018 -0.418) 5.641 2.942 ( -4.830 -8.035 -0.875) 9.415 3.179 ( 0.666 -3.138 -14.174) 14.532 3.979 ( -0.610 5.244 2.003) 5.646 4.126 ( -2.252 0.940 6.412) 6.861 4.293 ( -3.646 -3.812 9.775) 11.107 12.879 ( -5.616 -0.259 -9.258) 10.831 13.491 ( 1.895 1.616 0.479) 2.536 13.515 ( 6.981 4.193 7.369) 10.983 23.818 ( -0.241 -1.012 -0.734) 1.273 23.876 ( -0.194 -0.954 -1.865) 2.104 23.981 ( -1.906 0.353 -0.189) 1.948 24.049 ( 0.132 -2.296 -0.710) 2.407 24.079 ( 0.295 -0.034 -0.236) 0.379 46.873 ( -11.717 13.606 -0.554) 17.964 47.824 ( 6.510 -21.496 10.659) 24.861 56.139 ( -0.419 2.786 1.534) 3.208 56.305 ( 0.698 0.904 0.878) 1.441 ======================= Grid point 105 (55/120) ======================= q-point: (-0.20 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 7.433 11.863 -3.433) 14.414 1.950 ( 12.701 9.234 -4.498) 16.334 2.503 ( -4.779 -1.727 1.419) 5.275 2.666 ( 2.536 -7.805 -0.578) 8.227 2.686 ( -4.132 -8.473 -1.031) 9.483 3.152 ( 1.832 -0.054 -17.912) 18.006 3.982 ( -3.365 1.625 -2.570) 4.535 4.134 ( -0.734 2.154 11.117) 11.348 4.249 ( 1.007 -0.410 8.883) 8.949 12.755 ( -3.889 -1.858 -16.481) 17.035 13.540 ( 0.618 1.215 -0.093) 1.366 13.710 ( 1.941 5.560 11.993) 13.361 23.796 ( 0.140 -0.997 -0.259) 1.040 23.870 ( 0.793 -0.720 -0.568) 1.213 23.955 ( -0.734 -0.104 -0.082) 0.746 24.001 ( -0.033 -2.395 -0.147) 2.399 24.091 ( 0.399 0.251 0.194) 0.510 46.949 ( -4.085 9.963 -2.150) 10.981 47.515 ( 0.007 -14.989 4.962) 15.789 56.151 ( -1.129 0.579 0.401) 1.331 56.318 ( -0.154 0.022 0.739) 0.755 ======================= Grid point 106 (56/120) ======================= q-point: (-0.20 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( -4.424 4.424 -1.299) 6.390 2.297 ( 5.642 -5.642 -5.446) 9.660 2.343 ( -2.942 2.942 2.397) 4.802 2.440 ( 3.101 -3.101 -1.036) 4.507 2.593 ( 3.760 -3.760 0.182) 5.320 3.193 ( 0.409 -0.409 -15.303) 15.314 3.964 ( -2.608 2.608 -2.115) 4.252 4.147 ( 0.010 -0.010 12.087) 12.087 4.263 ( 0.031 -0.031 5.988) 5.988 12.694 ( -0.429 0.429 -18.714) 18.724 13.558 ( -0.417 0.417 -0.056) 0.592 13.785 ( -3.054 3.054 13.573) 14.244 23.788 ( 0.636 -0.636 0.015) 0.899 23.871 ( 0.751 -0.751 -0.278) 1.097 23.952 ( 0.874 -0.874 -0.423) 1.307 23.970 ( 0.403 -0.403 0.329) 0.657 24.098 ( 0.081 -0.081 0.369) 0.387 47.045 ( 1.191 -1.191 -4.181) 4.507 47.328 ( -1.061 1.061 4.702) 4.935 56.141 ( -0.502 0.502 -0.173) 0.731 56.315 ( -0.003 0.003 0.504) 0.504 ======================= Grid point 111 (57/120) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.000 14.617 3.219) 14.967 1.111 ( 0.000 16.704 3.995) 17.175 1.990 ( 0.000 24.841 12.175) 27.664 2.863 ( 0.000 -2.096 1.645) 2.664 2.961 ( 0.000 0.447 4.187) 4.211 3.488 ( -0.000 0.910 -0.581) 1.079 3.774 ( -0.000 -2.413 -7.276) 7.666 4.035 ( 0.000 -7.177 6.178) 9.470 4.581 ( -0.000 -2.441 -7.777) 8.151 12.863 ( -0.000 -7.025 -1.761) 7.242 13.390 ( 0.000 3.696 4.162) 5.566 13.457 ( 0.000 1.548 0.150) 1.556 23.832 ( 0.000 0.780 0.436) 0.894 23.861 ( 0.000 1.643 2.252) 2.788 23.963 ( -0.000 -1.397 -0.028) 1.397 24.058 ( 0.000 0.710 0.369) 0.800 24.104 ( 0.000 0.318 0.568) 0.651 46.500 ( -0.000 -11.039 -0.243) 11.041 48.748 ( -0.000 -1.231 -14.387) 14.440 56.011 ( 0.000 0.726 -0.002) 0.726 56.290 ( -0.000 0.761 -0.590) 0.963 ======================= Grid point 112 (58/120) ======================= q-point: ( 0.24 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 7.724 12.879 0.161) 15.019 1.500 ( 5.498 17.134 0.482) 18.000 2.444 ( 3.086 16.386 8.050) 18.516 2.782 ( -3.308 -2.411 1.756) 4.454 2.944 ( -3.384 0.208 3.585) 4.934 3.269 ( -16.005 0.619 1.410) 16.079 3.840 ( 3.798 -5.064 0.250) 6.335 3.974 ( 10.711 -5.871 -2.023) 12.381 4.536 ( -2.720 0.909 -7.864) 8.371 12.680 ( -4.028 -6.869 3.018) 8.516 13.488 ( 3.551 -0.213 0.997) 3.694 13.494 ( 5.345 -0.866 1.815) 5.711 23.839 ( -1.045 0.983 0.144) 1.441 23.905 ( -0.976 3.537 0.143) 3.672 23.950 ( 0.321 -0.351 -0.123) 0.491 24.075 ( 0.122 0.727 0.043) 0.739 24.094 ( -1.454 0.308 0.447) 1.552 46.441 ( 9.852 -5.180 -0.038) 11.131 48.437 ( -18.537 -8.022 -6.401) 21.188 56.062 ( 3.565 -0.802 -0.155) 3.657 56.312 ( 0.754 0.372 -0.448) 0.953 ======================= Grid point 113 (59/120) ======================= q-point: ( 0.24 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 7.991 10.824 -3.968) 14.027 1.959 ( 8.839 14.733 0.973) 17.208 2.571 ( -5.587 -1.457 -1.044) 5.868 2.734 ( -1.707 -1.566 4.634) 5.181 2.827 ( -8.365 1.800 1.367) 8.665 3.032 ( -10.541 5.024 7.907) 14.102 3.781 ( 4.610 -6.976 0.663) 8.388 4.105 ( 8.966 -3.109 -3.707) 10.188 4.515 ( -4.396 3.901 -6.713) 8.922 12.485 ( -3.611 -4.441 8.180) 9.984 13.518 ( 1.260 -0.174 -0.005) 1.272 13.600 ( 12.382 -8.039 -1.260) 14.816 23.836 ( -1.497 1.401 -0.056) 2.051 23.942 ( -2.002 2.930 -0.876) 3.655 23.964 ( -0.296 1.862 0.062) 1.886 24.051 ( -2.670 0.189 0.274) 2.691 24.100 ( 0.257 0.772 -0.107) 0.821 46.675 ( 14.407 4.521 0.418) 15.105 47.836 ( -20.218 -12.829 -2.270) 24.052 56.092 ( 2.157 -1.716 0.110) 2.758 56.324 ( 0.150 0.009 -0.368) 0.398 ======================= Grid point 114 (60/120) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 0.116 -0.116 -7.140) 7.142 2.356 ( 0.844 -0.844 -6.220) 6.334 2.369 ( -5.162 5.162 8.631) 11.305 2.583 ( -2.891 2.891 1.582) 4.383 2.748 ( -5.042 5.042 1.584) 7.304 3.026 ( -4.844 4.844 8.934) 11.258 3.760 ( 6.413 -6.413 0.147) 9.070 4.166 ( 4.759 -4.759 -2.991) 7.365 4.511 ( -5.100 5.100 -6.220) 9.524 12.402 ( 0.182 -0.182 9.908) 9.911 13.529 ( 0.995 -0.995 -0.022) 1.407 13.644 ( 12.141 -12.141 -3.005) 17.431 23.835 ( -1.569 1.569 -0.170) 2.226 23.950 ( -2.585 2.585 -1.313) 3.884 24.000 ( -2.196 2.196 0.926) 3.241 24.004 ( -1.006 1.006 -0.238) 1.442 24.112 ( -0.359 0.359 -0.251) 0.566 47.061 ( -1.920 1.920 1.747) 3.229 47.308 ( 3.261 -3.261 -2.147) 5.088 56.093 ( 1.525 -1.525 0.333) 2.183 56.324 ( -0.156 0.156 -0.319) 0.387 ======================= Grid point 121 (61/120) ======================= q-point: (-0.33 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -0.000 -5.965 -12.607) 13.947 1.305 ( -0.000 -6.511 -14.963) 16.318 2.289 ( -0.000 -14.319 -21.595) 25.911 2.977 ( 0.000 2.885 0.256) 2.897 3.198 ( -0.000 -1.670 -6.421) 6.634 3.441 ( 0.000 -2.291 8.328) 8.637 3.470 ( -0.000 -0.528 -1.783) 1.859 3.940 ( 0.000 -4.460 10.394) 11.310 4.690 ( 0.000 17.430 -2.963) 17.680 12.791 ( 0.000 2.528 7.088) 7.526 13.220 ( 0.000 -14.893 5.721) 15.954 13.439 ( -0.000 -1.438 -0.432) 1.502 23.867 ( -0.000 0.281 -1.293) 1.323 24.005 ( 0.000 2.034 -0.504) 2.095 24.018 ( -0.000 2.851 -2.144) 3.567 24.073 ( -0.000 -0.244 -0.820) 0.855 24.180 ( -0.000 3.977 -2.228) 4.559 46.719 ( 0.000 12.327 0.587) 12.341 47.761 ( 0.000 -24.341 13.959) 28.059 55.991 ( -0.000 -1.126 0.115) 1.132 56.291 ( -0.000 0.338 -1.347) 1.389 ======================= Grid point 122 (62/120) ======================= q-point: (-0.33 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 5.883 -5.883 -14.567) 16.775 1.188 ( 7.401 -7.401 -15.924) 19.056 2.136 ( 4.932 -4.932 -25.821) 26.746 2.987 ( -2.684 2.684 0.123) 3.797 3.193 ( 5.972 -5.972 -2.379) 8.774 3.309 ( -6.126 6.126 -0.610) 8.685 3.584 ( 5.729 -5.729 2.076) 8.364 3.869 ( 1.869 -1.869 9.891) 10.238 4.879 ( -10.766 10.766 -2.151) 15.377 12.932 ( 4.146 -4.146 10.390) 11.930 12.942 ( 4.000 -4.000 5.405) 7.825 13.424 ( 0.913 -0.913 -0.491) 1.381 23.869 ( -0.322 0.322 -1.438) 1.509 24.023 ( -1.607 1.607 -1.104) 2.527 24.047 ( -0.539 0.539 -0.622) 0.984 24.071 ( 0.210 -0.210 -1.021) 1.064 24.236 ( -4.495 4.495 -2.529) 6.842 47.023 ( 0.666 -0.666 -0.031) 0.942 47.283 ( 9.220 -9.220 11.240) 17.215 55.989 ( 1.650 -1.650 0.607) 2.410 56.299 ( -0.517 0.517 -1.496) 1.665 ======================= Grid point 125 (63/120) ======================= q-point: (-0.33 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 3.337 9.714 -2.932) 10.681 1.778 ( 5.349 14.716 -2.882) 15.921 2.590 ( -0.543 -7.294 -1.073) 7.393 2.835 ( 4.052 -8.092 -1.573) 9.185 2.898 ( -1.295 -9.132 -1.860) 9.409 3.501 ( 1.677 1.169 -16.619) 16.744 3.816 ( -1.207 5.334 12.190) 13.361 4.028 ( -7.813 0.919 -0.162) 7.868 4.059 ( 3.714 -0.302 7.160) 8.072 12.928 ( -3.071 9.308 -4.384) 10.737 13.511 ( 3.081 -3.304 2.449) 5.139 13.518 ( 1.401 -0.339 1.144) 1.840 23.827 ( -0.049 -1.404 -0.348) 1.447 23.896 ( 0.050 -0.995 -0.464) 1.099 23.954 ( -0.945 0.294 -0.091) 0.994 24.061 ( -0.052 -2.886 -0.380) 2.911 24.086 ( 0.184 0.092 -0.038) 0.209 46.700 ( -5.170 15.395 -0.135) 16.241 47.797 ( 3.420 -20.286 3.861) 20.932 56.109 ( -0.297 2.533 0.574) 2.614 56.307 ( 0.209 0.153 0.080) 0.271 ======================= Grid point 126 (64/120) ======================= q-point: ( 0.67 -0.10 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -0.632 11.030 1.156) 11.108 2.115 ( -0.931 11.425 4.408) 12.281 2.460 ( 4.865 -5.185 -1.551) 7.278 2.651 ( -2.388 -10.038 -1.652) 10.449 2.721 ( 2.412 -9.483 0.037) 9.785 3.534 ( 1.530 -0.685 -18.310) 18.387 3.848 ( -1.543 1.842 14.697) 14.892 3.976 ( -3.280 3.156 -2.778) 5.333 4.143 ( 2.654 0.489 5.888) 6.478 13.032 ( -1.234 4.803 -17.084) 17.789 13.458 ( -2.580 -0.274 12.955) 13.212 13.543 ( -0.428 1.155 0.032) 1.232 23.805 ( 0.594 -1.233 0.154) 1.377 23.886 ( 0.616 -0.883 0.332) 1.127 23.961 ( 1.248 0.091 0.145) 1.260 24.004 ( 0.195 -2.881 -0.092) 2.889 24.091 ( 0.143 0.062 0.298) 0.336 46.990 ( 5.656 13.320 -0.990) 14.505 47.404 ( -6.393 -15.612 0.617) 16.882 56.133 ( -0.552 1.006 -0.390) 1.212 56.309 ( 0.012 -0.054 0.222) 0.228 ======================= Grid point 130 (65/120) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.000 18.748 -0.000) 18.748 0.704 ( 0.000 17.418 -0.000) 17.418 1.310 ( 0.000 31.027 -0.000) 31.027 2.877 ( -0.000 -1.252 0.000) 1.252 2.909 ( 0.000 0.413 -0.000) 0.413 3.486 ( 0.000 0.127 -0.000) 0.127 3.988 ( -0.000 -2.514 0.000) 2.514 4.002 ( -0.000 -4.869 0.000) 4.869 4.697 ( -0.000 -1.901 0.000) 1.901 13.016 ( -0.000 -6.143 0.000) 6.143 13.270 ( 0.000 4.835 -0.000) 4.835 13.424 ( 0.000 1.625 -0.000) 1.625 23.775 ( 0.000 2.339 -0.000) 2.339 23.824 ( 0.000 0.202 -0.000) 0.202 23.994 ( -0.000 -1.672 0.000) 1.672 24.040 ( 0.000 0.637 -0.000) 0.637 24.089 ( 0.000 0.495 -0.000) 0.495 46.740 ( -0.000 -12.425 0.000) 12.425 48.979 ( -0.000 -2.237 0.000) 2.237 55.995 ( 0.000 0.877 -0.000) 0.877 56.286 ( 0.000 0.623 -0.000) 0.623 ======================= Grid point 131 (66/120) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 4.465 18.728 -0.000) 19.253 1.133 ( 9.393 15.480 -0.000) 18.107 1.957 ( 8.811 24.019 -0.000) 25.585 2.818 ( -2.618 -2.425 -0.000) 3.569 2.901 ( -2.132 0.134 -0.000) 2.136 3.257 ( -16.717 -0.257 -0.000) 16.719 3.929 ( 0.744 -3.936 0.000) 4.006 4.095 ( 12.938 -5.043 0.000) 13.886 4.622 ( -3.544 -1.245 -0.000) 3.756 12.793 ( -7.254 -7.440 0.000) 10.391 13.461 ( 10.007 2.898 0.000) 10.419 13.465 ( 0.900 1.554 -0.000) 1.795 23.823 ( -0.884 0.482 -0.000) 1.007 23.829 ( -0.274 3.194 -0.000) 3.206 23.970 ( 0.536 -1.482 0.000) 1.576 24.059 ( 0.434 0.807 -0.000) 0.916 24.082 ( -1.608 0.449 -0.000) 1.669 46.618 ( 10.900 -12.225 0.000) 16.379 48.625 ( -24.896 -2.956 -0.000) 25.070 56.083 ( 5.656 -0.975 0.000) 5.740 56.313 ( 1.569 0.336 0.000) 1.605 ======================= Grid point 132 (67/120) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 5.779 17.798 -0.000) 18.713 1.626 ( 11.176 13.761 -0.000) 17.728 2.517 ( 9.791 13.415 -0.000) 16.608 2.682 ( -4.626 -4.152 -0.000) 6.215 2.809 ( -6.820 -0.565 -0.000) 6.843 2.926 ( -15.703 -0.791 -0.000) 15.723 3.879 ( 2.743 -4.382 0.000) 5.170 4.220 ( 8.904 -4.204 0.000) 9.846 4.537 ( -4.423 0.882 -0.000) 4.510 12.510 ( -6.805 -6.262 -0.000) 9.248 13.512 ( 1.327 0.812 0.000) 1.556 13.712 ( 13.183 -1.519 0.000) 13.271 23.813 ( -1.324 0.883 -0.000) 1.592 23.878 ( -1.399 3.335 -0.000) 3.616 23.956 ( 0.119 -0.558 0.000) 0.570 24.046 ( -2.539 0.173 -0.000) 2.545 24.086 ( 0.568 0.806 -0.000) 0.987 46.681 ( 13.447 -5.498 0.000) 14.527 48.043 ( -24.869 -5.216 -0.000) 25.410 56.130 ( 2.580 -2.092 0.000) 3.321 56.336 ( 0.788 -0.695 0.000) 1.050 ======================= Grid point 133 (68/120) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 4.440 14.415 -0.000) 15.083 2.064 ( 8.200 9.941 -0.000) 12.887 2.469 ( -7.821 -4.984 -0.000) 9.274 2.586 ( -11.437 -2.519 -0.000) 11.711 2.669 ( -6.148 1.450 -0.000) 6.317 2.857 ( 3.380 4.520 -0.000) 5.644 3.863 ( 4.184 -4.439 0.000) 6.100 4.278 ( 5.154 -3.779 0.000) 6.391 4.492 ( -4.133 3.039 -0.000) 5.130 12.326 ( -2.768 -2.343 -0.000) 3.627 13.542 ( 1.082 -0.238 0.000) 1.108 13.877 ( 11.844 -7.250 0.000) 13.887 23.808 ( -1.318 1.262 -0.000) 1.825 23.903 ( -2.423 3.045 -0.000) 3.892 23.956 ( -0.484 0.973 -0.000) 1.086 24.000 ( -2.071 0.080 -0.000) 2.073 24.106 ( 0.133 0.473 -0.000) 0.491 46.914 ( 8.698 5.220 0.000) 10.144 47.514 ( -12.471 -9.297 -0.000) 15.555 56.122 ( 1.024 -1.760 0.000) 2.036 56.329 ( -0.043 -0.317 0.000) 0.320 ======================= Grid point 139 (69/120) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -0.000 -1.132 -8.601) 8.676 1.610 ( -0.000 2.618 -12.647) 12.915 2.829 ( -0.000 -11.248 -6.359) 12.921 2.889 ( 0.000 2.014 3.006) 3.618 3.258 ( 0.000 3.083 3.147) 4.406 3.419 ( -0.000 -7.490 -1.532) 7.645 3.519 ( -0.000 0.599 -2.683) 2.749 3.781 ( 0.000 -0.399 10.667) 10.674 4.458 ( -0.000 14.365 -7.265) 16.098 12.646 ( 0.000 -0.120 4.993) 4.994 13.398 ( 0.000 -14.826 7.775) 16.741 13.472 ( -0.000 -1.147 -0.266) 1.177 23.879 ( -0.000 0.614 -0.797) 1.006 23.974 ( 0.000 1.993 -0.460) 2.045 24.000 ( -0.000 3.371 -2.339) 4.103 24.088 ( -0.000 0.059 -0.432) 0.436 24.150 ( 0.000 1.810 -0.457) 1.867 46.477 ( 0.000 10.553 0.385) 10.560 47.978 ( -0.000 -17.895 5.346) 18.677 56.010 ( -0.000 -0.909 0.028) 0.909 56.310 ( -0.000 0.218 -0.921) 0.946 ======================= Grid point 140 (70/120) ======================= q-point: (-0.45 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 7.276 -2.458 -12.189) 14.407 1.634 ( 4.596 -5.759 -14.794) 16.527 2.620 ( -1.294 -5.202 -12.741) 13.823 2.896 ( -3.268 2.232 3.550) 5.316 3.207 ( -8.989 5.009 0.310) 10.295 3.328 ( 7.494 -9.193 3.496) 12.365 3.630 ( 5.853 1.702 0.833) 6.152 3.749 ( -0.655 -3.110 4.285) 5.335 4.685 ( -6.919 13.907 -4.500) 16.172 12.731 ( 7.436 0.647 9.454) 12.045 13.074 ( 0.307 -15.884 6.549) 17.184 13.455 ( 0.845 -1.315 -0.386) 1.610 23.884 ( -0.649 0.720 -1.194) 1.538 24.007 ( -1.087 2.207 -1.105) 2.697 24.042 ( -0.673 1.466 -1.011) 1.904 24.090 ( 0.115 0.004 -0.652) 0.662 24.187 ( -2.501 4.082 -1.434) 4.998 46.839 ( 12.581 13.077 0.889) 18.168 47.465 ( -10.584 -20.855 6.002) 24.144 56.009 ( 1.925 -1.543 0.507) 2.519 56.316 ( -0.221 0.519 -1.328) 1.443 ======================= Grid point 145 (71/120) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -8.851 8.851 5.007) 13.481 1.866 ( -8.648 8.648 8.650) 14.980 2.565 ( -1.050 1.050 3.039) 3.382 2.656 ( 4.905 -4.905 -1.006) 7.009 2.802 ( 6.409 -6.409 0.227) 9.067 3.497 ( -0.810 0.810 18.738) 18.773 3.883 ( 0.693 -0.693 -15.712) 15.743 4.018 ( -4.224 4.224 -6.842) 9.082 4.124 ( 4.257 -4.257 1.633) 6.238 13.123 ( 0.226 -0.226 14.984) 14.987 13.346 ( -4.587 4.587 -16.906) 18.107 13.524 ( -1.226 1.226 0.146) 1.740 23.813 ( 0.896 -0.896 0.587) 1.396 23.886 ( 0.787 -0.787 1.022) 1.511 23.983 ( 0.915 -0.915 0.313) 1.332 24.017 ( 1.712 -1.712 0.449) 2.463 24.085 ( -0.155 0.155 0.264) 0.343 47.097 ( -0.929 0.929 3.877) 4.094 47.360 ( 3.601 -3.601 -8.655) 10.042 56.140 ( -0.690 0.690 -1.324) 1.645 56.306 ( -0.215 0.215 -0.151) 0.339 ======================= Grid point 158 (72/120) ======================= q-point: ( 0.42 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -0.000 6.447 -3.281) 7.234 1.663 ( -0.000 11.820 -7.656) 14.082 2.821 ( 0.000 -0.952 2.629) 2.796 2.865 ( 0.000 3.583 10.777) 11.357 3.101 ( 0.000 2.449 5.982) 6.463 3.534 ( -0.000 1.895 -1.570) 2.461 3.583 ( -0.000 -0.917 -3.500) 3.618 3.727 ( -0.000 -10.611 2.687) 10.946 4.435 ( -0.000 6.672 -11.286) 13.111 12.623 ( 0.000 -4.051 1.785) 4.426 13.463 ( 0.000 -8.872 9.785) 13.208 13.489 ( -0.000 -0.220 -0.043) 0.224 23.871 ( 0.000 1.003 -0.132) 1.011 23.950 ( 0.000 1.094 -0.327) 1.142 23.972 ( -0.000 3.678 -1.757) 4.076 24.087 ( 0.000 0.441 0.009) 0.441 24.127 ( 0.000 0.622 0.448) 0.766 46.328 ( 0.000 3.751 0.035) 3.751 48.275 ( -0.000 -14.210 -3.523) 14.640 56.022 ( -0.000 -0.306 0.031) 0.308 56.312 ( -0.000 0.588 -0.252) 0.640 ======================= Grid point 159 (73/120) ======================= q-point: (-0.58 -0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 7.565 3.166 -7.822) 11.334 1.903 ( 5.129 5.796 -12.125) 14.385 2.731 ( -5.888 0.393 3.126) 6.678 2.837 ( -2.279 -3.762 5.319) 6.902 3.085 ( -6.643 2.836 4.252) 8.381 3.434 ( -4.124 2.348 2.864) 5.543 3.529 ( 1.943 -8.122 2.407) 8.691 3.810 ( 9.310 -0.025 -3.852) 10.075 4.568 ( -3.918 9.999 -8.503) 13.697 12.585 ( 2.444 -2.490 7.388) 8.171 13.255 ( 4.007 -14.690 6.758) 16.659 13.485 ( 0.803 -1.001 -0.178) 1.296 23.883 ( -0.924 1.192 -0.573) 1.613 23.981 ( -0.331 2.113 -0.707) 2.253 24.029 ( -1.243 2.849 -1.823) 3.603 24.094 ( -0.172 0.324 -0.179) 0.408 24.136 ( -1.576 2.426 -0.020) 2.893 46.582 ( 10.862 10.966 0.444) 15.442 47.804 ( -11.989 -19.904 0.432) 23.240 56.029 ( 1.793 -1.160 0.235) 2.148 56.324 ( -0.120 0.621 -0.625) 0.889 ======================= Grid point 160 (74/120) ======================= q-point: (-0.58 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 2.699 -2.699 -11.049) 11.690 2.015 ( 6.153 -6.153 -12.605) 15.317 2.675 ( -3.241 3.241 2.023) 5.010 2.749 ( -2.398 2.398 5.178) 6.190 3.022 ( -7.050 7.050 1.962) 10.161 3.448 ( -5.394 5.394 8.879) 11.706 3.451 ( 9.116 -9.116 0.463) 12.900 3.906 ( 4.564 -4.564 -5.233) 8.309 4.634 ( -8.565 8.565 -7.008) 13.993 12.594 ( 1.938 -1.938 13.185) 13.467 13.132 ( 12.096 -12.096 1.408) 17.163 13.482 ( 1.213 -1.213 -0.231) 1.731 23.885 ( -1.234 1.234 -0.771) 1.908 24.004 ( -1.867 1.867 -1.537) 3.055 24.038 ( -1.025 1.025 -0.498) 1.533 24.092 ( -0.768 0.768 -0.041) 1.087 24.151 ( -2.960 2.960 -0.788) 4.259 47.134 ( 3.113 -3.113 -1.940) 4.811 47.143 ( 0.717 -0.717 4.118) 4.241 56.036 ( 1.819 -1.819 0.555) 2.631 56.329 ( -0.508 0.508 -0.794) 1.070 ======================= Grid point 167 (75/120) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -0.000 0.000 -18.051) 18.051 0.688 ( -0.000 0.000 -18.051) 18.051 1.419 ( -0.000 0.000 -35.080) 35.080 3.000 ( -0.000 0.000 -3.748) 3.748 3.000 ( -0.000 0.000 -3.748) 3.748 3.451 ( 0.000 -0.000 1.025) 1.025 3.451 ( 0.000 -0.000 1.025) 1.025 3.969 ( 0.000 -0.000 7.274) 7.274 5.118 ( -0.000 0.000 -0.087) 0.087 13.003 ( 0.000 -0.000 7.117) 7.117 13.003 ( 0.000 -0.000 7.117) 7.117 13.396 ( -0.000 0.000 -0.449) 0.449 23.848 ( -0.000 0.000 -1.222) 1.222 24.044 ( -0.000 0.000 -0.834) 0.834 24.046 ( -0.000 0.000 -0.588) 0.588 24.046 ( -0.000 0.000 -0.588) 0.588 24.355 ( -0.000 0.000 -0.082) 0.082 47.020 ( 0.000 -0.000 0.506) 0.506 47.020 ( 0.000 -0.000 0.506) 0.506 55.967 ( 0.000 -0.000 0.267) 0.267 56.292 ( -0.000 0.000 -1.065) 1.065 ======================= Grid point 170 (76/120) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 10.571 10.571 -6.436) 16.276 1.721 ( 10.634 10.634 -6.583) 16.417 2.503 ( 5.730 5.730 -2.845) 8.589 2.674 ( -4.412 -4.412 0.871) 6.299 2.792 ( -6.806 -6.806 -0.768) 9.656 3.142 ( -0.818 -0.818 -17.997) 18.034 4.020 ( -0.394 -0.394 -2.936) 2.988 4.146 ( 0.149 0.149 11.832) 11.834 4.242 ( -0.867 -0.867 9.574) 9.653 12.834 ( -3.771 -3.771 -14.824) 15.754 13.520 ( 1.319 1.319 -0.121) 1.870 13.625 ( 6.020 6.020 12.223) 14.896 23.801 ( -0.633 -0.633 -0.550) 1.051 23.864 ( -0.222 -0.222 -1.288) 1.326 23.978 ( -0.937 -0.937 -0.173) 1.336 24.008 ( -1.220 -1.220 -0.345) 1.759 24.083 ( 0.353 0.353 -0.020) 0.499 47.033 ( 0.043 0.043 -2.843) 2.843 47.528 ( -6.020 -6.020 8.648) 12.136 56.164 ( 0.030 0.030 1.080) 1.081 56.318 ( 0.271 0.271 1.105) 1.169 ======================= Grid point 171 (77/120) ======================= q-point: (-0.14 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 9.013 9.013 -4.467) 13.507 2.105 ( 8.582 8.582 -3.573) 12.652 2.474 ( -5.407 -5.407 0.520) 7.665 2.480 ( -6.277 -6.277 -0.411) 8.887 2.577 ( -2.761 -2.761 0.501) 3.937 3.173 ( 1.548 1.548 -16.075) 16.223 3.994 ( -0.430 -0.430 -2.400) 2.476 4.145 ( -0.068 -0.068 12.595) 12.596 4.258 ( 0.638 0.638 6.306) 6.370 12.716 ( -1.821 -1.821 -18.547) 18.725 13.557 ( 0.519 0.519 -0.083) 0.739 13.793 ( 2.292 2.292 14.261) 14.625 23.784 ( -0.234 -0.234 -0.111) 0.349 23.863 ( 0.050 0.050 -0.623) 0.627 23.948 ( -0.481 -0.481 -0.311) 0.748 23.971 ( -0.564 -0.564 0.233) 0.831 24.095 ( 0.195 0.195 0.308) 0.413 47.033 ( -0.001 -0.001 -4.082) 4.082 47.360 ( -2.258 -2.258 5.221) 6.120 56.150 ( -0.424 -0.424 0.099) 0.608 56.316 ( -0.128 -0.128 0.605) 0.631 ======================= Grid point 176 (78/120) ======================= q-point: ( 0.29 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 0.000 12.815 0.545) 12.827 1.450 ( 0.000 17.970 -1.318) 18.018 2.414 ( 0.000 18.113 10.341) 20.857 2.820 ( 0.000 -2.341 1.407) 2.731 2.974 ( 0.000 0.971 3.908) 4.027 3.515 ( -0.000 1.846 -0.606) 1.942 3.709 ( -0.000 -3.934 -4.787) 6.196 3.875 ( 0.000 -9.044 4.031) 9.902 4.564 ( -0.000 0.790 -8.156) 8.194 12.724 ( -0.000 -7.084 -0.384) 7.094 13.407 ( 0.000 -2.441 6.488) 6.932 13.482 ( 0.000 0.872 0.072) 0.875 23.850 ( 0.000 1.061 0.108) 1.067 23.915 ( 0.000 3.826 0.060) 3.827 23.946 ( -0.000 -0.238 -0.138) 0.275 24.072 ( 0.000 0.729 0.209) 0.758 24.110 ( 0.000 0.291 0.427) 0.517 46.340 ( -0.000 -4.761 -0.140) 4.763 48.631 ( -0.000 -10.506 -7.464) 12.887 56.021 ( 0.000 0.288 0.026) 0.289 56.304 ( -0.000 0.632 -0.275) 0.689 ======================= Grid point 177 (79/120) ======================= q-point: ( 0.29 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 8.249 10.222 -2.468) 13.366 1.833 ( 3.869 16.696 -4.257) 17.659 2.651 ( -2.087 3.935 4.432) 6.284 2.748 ( -1.502 -0.879 4.900) 5.200 2.961 ( -4.438 1.605 3.311) 5.764 3.296 ( -15.248 2.632 1.859) 15.585 3.706 ( 2.807 -8.374 0.621) 8.854 3.892 ( 12.707 -2.464 -2.970) 13.280 4.589 ( -2.874 4.548 -7.105) 8.912 12.557 ( -3.374 -5.719 4.075) 7.791 13.382 ( 9.000 -9.267 4.151) 13.569 13.498 ( 0.812 -0.121 -0.005) 0.821 23.862 ( -1.074 1.401 -0.083) 1.767 23.957 ( 0.032 1.164 -0.296) 1.202 23.986 ( -1.507 4.520 -1.062) 4.882 24.088 ( -0.315 0.526 -0.084) 0.619 24.101 ( -1.013 0.624 0.553) 1.312 46.428 ( 9.773 3.766 0.097) 10.474 48.195 ( -14.723 -16.605 -3.011) 22.396 56.046 ( 2.242 -0.905 0.043) 2.418 56.319 ( 0.252 0.497 -0.241) 0.607 ======================= Grid point 178 (80/120) ======================= q-point: ( 0.29 -0.15 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 6.853 5.549 -7.359) 11.485 2.212 ( 7.316 9.545 -5.446) 13.202 2.538 ( -7.282 -1.432 3.267) 8.108 2.658 ( -3.451 -4.225 5.452) 7.713 2.879 ( -7.738 3.616 2.054) 8.784 3.166 ( -9.574 8.054 6.122) 13.928 3.631 ( 6.357 -8.195 -0.545) 10.385 4.047 ( 7.623 -3.110 -2.496) 8.604 4.618 ( -5.489 6.462 -6.012) 10.393 12.417 ( -1.719 -2.438 8.368) 8.883 13.384 ( 13.779 -13.586 0.104) 19.351 13.507 ( 1.184 -0.933 -0.063) 1.508 23.866 ( -1.512 1.612 -0.261) 2.226 23.986 ( -0.757 2.301 -0.928) 2.594 24.022 ( -1.947 2.617 -0.850) 3.371 24.060 ( -2.787 1.126 0.697) 3.085 24.119 ( -0.399 1.287 -0.205) 1.363 46.846 ( 15.865 12.406 0.468) 20.145 47.518 ( -16.584 -19.029 -0.863) 25.257 56.061 ( 1.843 -1.591 0.279) 2.451 56.329 ( -0.251 0.478 -0.318) 0.627 ======================= Grid point 185 (81/120) ======================= q-point: (-0.27 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -0.000 -3.753 -16.204) 16.632 1.136 ( -0.000 -9.465 -16.485) 19.009 2.093 ( -0.000 -5.837 -28.082) 28.682 3.024 ( 0.000 1.749 0.243) 1.766 3.114 ( -0.000 -5.971 -1.040) 6.061 3.436 ( 0.000 1.485 1.468) 2.089 3.462 ( -0.000 -0.295 -2.274) 2.293 3.852 ( 0.000 -4.120 9.436) 10.296 4.991 ( 0.000 12.295 -1.349) 12.369 12.831 ( 0.000 1.518 8.718) 8.849 12.958 ( 0.000 -10.746 8.467) 13.681 13.415 ( -0.000 -0.921 -0.519) 1.057 23.872 ( -0.000 0.226 -1.491) 1.508 24.040 ( -0.000 1.446 -0.686) 1.600 24.052 ( -0.000 0.811 -0.962) 1.258 24.068 ( -0.000 -0.284 -0.956) 0.998 24.287 ( 0.000 5.919 -1.735) 6.168 46.927 ( 0.000 8.125 0.624) 8.148 47.266 ( -0.000 -23.275 7.315) 24.398 55.971 ( -0.000 -0.832 0.230) 0.863 56.305 ( -0.000 0.870 -1.520) 1.751 ======================= Grid point 189 (82/120) ======================= q-point: (-0.27 -0.16 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 3.878 12.102 -2.587) 12.969 2.031 ( 8.210 10.481 -4.252) 13.976 2.483 ( -5.759 -3.301 0.907) 6.700 2.670 ( 2.512 -8.879 0.350) 9.234 2.708 ( -3.081 -9.630 -1.191) 10.181 3.510 ( 0.846 0.102 -19.296) 19.315 3.866 ( -0.735 0.402 16.196) 16.217 4.046 ( -3.807 0.767 -2.868) 4.827 4.091 ( 3.045 2.898 6.595) 7.821 13.072 ( -2.966 4.329 -14.971) 15.864 13.449 ( 3.641 -0.771 14.019) 14.504 13.542 ( 0.519 1.181 -0.044) 1.291 23.801 ( -0.214 -1.133 -0.242) 1.179 23.879 ( 0.058 -0.643 -0.412) 0.766 23.958 ( -0.941 0.067 -0.141) 0.954 24.004 ( -0.128 -2.749 -0.145) 2.756 24.088 ( 0.156 0.139 -0.001) 0.209 46.986 ( -4.957 12.614 -1.394) 13.625 47.431 ( 3.364 -15.749 3.389) 16.457 56.142 ( -0.304 0.835 0.500) 1.020 56.308 ( 0.022 0.006 0.235) 0.236 ======================= Grid point 190 (83/120) ======================= q-point: ( 0.73 -0.16 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -7.228 7.228 -0.847) 10.258 2.274 ( -5.546 5.546 4.571) 9.077 2.391 ( 6.629 -6.629 -4.084) 10.226 2.462 ( 3.448 -3.448 -1.216) 5.026 2.584 ( 4.562 -4.562 0.678) 6.487 3.522 ( 0.495 -0.495 -18.523) 18.536 3.861 ( -0.043 0.043 16.990) 16.990 4.027 ( -1.924 1.924 -3.680) 4.577 4.155 ( -0.217 0.217 5.093) 5.103 13.080 ( -1.012 1.012 -21.366) 21.414 13.477 ( -1.099 1.099 18.733) 18.797 13.559 ( -0.452 0.452 -0.014) 0.639 23.787 ( 0.527 -0.527 0.053) 0.747 23.875 ( 0.284 -0.284 -0.079) 0.409 23.960 ( 0.916 -0.916 -0.395) 1.354 23.963 ( 0.397 -0.397 0.405) 0.692 24.092 ( 0.015 -0.015 0.218) 0.219 47.139 ( 1.189 -1.189 -5.617) 5.863 47.229 ( -0.752 0.752 5.607) 5.707 56.144 ( -0.262 0.262 -0.180) 0.411 56.307 ( 0.032 -0.032 0.211) 0.216 ======================= Grid point 194 (84/120) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.000 16.065 -0.000) 16.065 1.072 ( 0.000 19.822 -0.000) 19.822 1.869 ( 0.000 26.129 -0.000) 26.129 2.846 ( -0.000 -1.838 0.000) 1.838 2.919 ( 0.000 0.669 -0.000) 0.669 3.494 ( 0.000 0.830 -0.000) 0.830 3.897 ( -0.000 -5.842 0.000) 5.842 3.921 ( -0.000 -4.479 0.000) 4.479 4.659 ( -0.000 -1.737 0.000) 1.737 12.880 ( -0.000 -7.650 0.000) 7.650 13.346 ( 0.000 2.344 -0.000) 2.344 13.456 ( 0.000 1.582 -0.000) 1.582 23.832 ( 0.000 0.628 -0.000) 0.628 23.833 ( 0.000 3.590 -0.000) 3.590 23.963 ( -0.000 -1.345 0.000) 1.345 24.054 ( 0.000 0.788 -0.000) 0.788 24.098 ( 0.000 0.448 -0.000) 0.448 46.502 ( -0.000 -11.075 0.000) 11.075 48.897 ( -0.000 -6.614 0.000) 6.614 56.011 ( 0.000 0.702 -0.000) 0.702 56.298 ( 0.000 0.519 -0.000) 0.519 ======================= Grid point 195 (85/120) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 8.922 13.975 -0.000) 16.580 1.492 ( 2.783 19.779 -0.000) 19.974 2.364 ( 5.437 17.316 -0.000) 18.149 2.765 ( -3.649 -2.938 -0.000) 4.685 2.908 ( -3.126 0.632 -0.000) 3.189 3.258 ( -17.794 0.349 -0.000) 17.797 3.832 ( 1.858 -5.955 0.000) 6.238 3.998 ( 13.560 -4.717 0.000) 14.357 4.613 ( -3.007 0.679 -0.000) 3.083 12.648 ( -6.751 -7.323 0.000) 9.960 13.465 ( 11.128 -2.926 0.000) 11.507 13.490 ( 0.845 0.888 -0.000) 1.226 23.838 ( -1.080 1.067 -0.000) 1.518 23.903 ( -1.057 4.386 -0.000) 4.512 23.951 ( 0.303 -0.307 0.000) 0.431 24.075 ( 0.460 0.850 -0.000) 0.966 24.089 ( -1.647 0.256 -0.000) 1.667 46.442 ( 9.738 -5.250 0.000) 11.063 48.502 ( -19.520 -10.172 -0.000) 22.011 56.064 ( 3.677 -0.948 0.000) 3.798 56.317 ( 0.926 0.143 0.000) 0.937 ======================= Grid point 196 (86/120) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 10.882 11.546 -0.000) 15.866 1.925 ( 3.431 17.802 -0.000) 18.129 2.602 ( -6.001 -3.866 -0.000) 7.138 2.667 ( 3.362 0.761 0.000) 3.447 2.813 ( -7.589 1.087 -0.000) 7.666 2.958 ( -14.426 5.218 -0.000) 15.340 3.775 ( 4.580 -6.332 0.000) 7.814 4.140 ( 9.144 -3.850 0.000) 9.921 4.580 ( -4.640 3.683 -0.000) 5.924 12.404 ( -5.114 -4.570 -0.000) 6.858 13.518 ( 1.235 -0.134 0.000) 1.242 13.611 ( 14.715 -8.794 0.000) 17.142 23.837 ( -1.513 1.512 -0.000) 2.139 23.953 ( -2.572 4.244 -0.000) 4.963 23.961 ( -0.057 1.069 -0.000) 1.071 24.048 ( -2.609 0.035 -0.000) 2.609 24.101 ( 0.374 0.828 -0.000) 0.908 46.671 ( 14.163 4.512 0.000) 14.864 47.859 ( -20.563 -13.728 -0.000) 24.724 56.091 ( 2.117 -1.849 0.000) 2.811 56.328 ( 0.200 -0.103 0.000) 0.225 ======================= Grid point 197 (87/120) ======================= q-point: ( 0.17 -0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 0.120 -0.120 0.000) 0.170 2.228 ( -6.154 6.154 -0.000) 8.703 2.424 ( -2.156 2.156 -0.000) 3.050 2.562 ( -0.128 0.128 -0.000) 0.181 2.730 ( -5.058 5.058 -0.000) 7.153 2.939 ( -5.497 5.497 -0.000) 7.774 3.759 ( 6.071 -6.071 0.000) 8.586 4.193 ( 5.115 -5.115 0.000) 7.234 4.572 ( -5.053 5.053 -0.000) 7.146 12.305 ( -0.239 0.239 -0.000) 0.337 13.529 ( 0.972 -0.972 0.000) 1.374 13.672 ( 13.387 -13.387 0.000) 18.932 23.837 ( -1.625 1.625 -0.000) 2.298 23.969 ( -3.585 3.585 -0.000) 5.070 23.985 ( -1.427 1.427 -0.000) 2.018 24.006 ( -1.024 1.024 -0.000) 1.448 24.114 ( -0.358 0.358 -0.000) 0.506 47.045 ( -2.027 2.027 -0.000) 2.866 47.329 ( 3.457 -3.457 0.000) 4.889 56.090 ( 1.548 -1.548 0.000) 2.189 56.328 ( -0.137 0.137 -0.000) 0.194 ======================= Grid point 204 (88/120) ======================= q-point: (-0.40 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -0.000 -2.118 -12.931) 13.103 1.593 ( -0.000 -4.931 -15.435) 16.203 2.638 ( -0.000 -6.996 -14.432) 16.038 2.932 ( 0.000 2.236 4.363) 4.903 3.245 ( 0.000 -9.537 4.531) 10.558 3.334 ( 0.000 4.500 0.574) 4.537 3.530 ( -0.000 0.580 -4.258) 4.297 3.762 ( 0.000 -2.120 7.129) 7.437 4.755 ( 0.000 15.283 -3.925) 15.779 12.650 ( 0.000 0.429 7.537) 7.549 13.076 ( 0.000 -17.110 9.229) 19.440 13.447 ( -0.000 -1.322 -0.411) 1.384 23.891 ( -0.000 0.595 -1.239) 1.375 24.016 ( 0.000 2.209 -0.643) 2.301 24.051 ( -0.000 1.644 -1.523) 2.241 24.088 ( -0.000 -0.030 -0.698) 0.699 24.214 ( 0.000 4.646 -1.298) 4.824 46.708 ( 0.000 12.237 0.547) 12.249 47.574 ( -0.000 -22.388 6.379) 23.280 55.989 ( -0.000 -1.227 0.095) 1.231 56.318 ( -0.000 0.695 -1.425) 1.585 ======================= Grid point 205 (89/120) ======================= q-point: (-0.40 -0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 3.914 -3.914 -14.785) 15.787 1.487 ( 6.296 -6.296 -15.623) 17.982 2.569 ( 0.650 -0.650 -19.084) 19.106 2.940 ( -2.114 2.114 4.735) 5.600 3.155 ( 7.792 -7.792 4.886) 12.054 3.328 ( -7.164 7.164 -0.425) 10.140 3.628 ( 3.805 -3.805 -5.553) 7.732 3.692 ( 0.803 -0.803 7.799) 7.881 4.919 ( -9.233 9.233 -2.143) 13.232 12.724 ( 2.917 -2.917 11.252) 11.984 12.823 ( 7.293 -7.293 7.007) 12.468 13.433 ( 0.856 -0.856 -0.474) 1.300 23.896 ( -0.449 0.449 -1.427) 1.562 24.043 ( -1.304 1.304 -1.029) 2.112 24.060 ( -0.607 0.607 -0.657) 1.082 24.089 ( 0.142 -0.142 -0.823) 0.847 24.269 ( -3.660 3.660 -1.154) 5.303 47.025 ( 1.349 -1.349 -0.168) 1.915 47.132 ( 5.090 -5.090 5.449) 9.028 55.980 ( 1.281 -1.281 0.323) 1.840 56.328 ( -0.584 0.584 -1.533) 1.742 ======================= Grid point 222 (90/120) ======================= q-point: (-0.52 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -0.000 3.424 -7.908) 8.617 1.856 ( -0.000 6.808 -13.048) 14.718 2.814 ( 0.000 0.226 4.519) 4.525 2.839 ( 0.000 -4.231 4.917) 6.487 3.144 ( 0.000 1.766 6.748) 6.975 3.471 ( -0.000 -9.788 -2.195) 10.031 3.574 ( -0.000 2.158 -2.936) 3.644 3.660 ( 0.000 2.273 2.266) 3.209 4.608 ( -0.000 10.832 -8.215) 13.595 12.557 ( 0.000 -2.711 4.315) 5.096 13.218 ( 0.000 -15.663 10.484) 18.848 13.476 ( -0.000 -0.995 -0.194) 1.014 23.892 ( -0.000 1.090 -0.591) 1.240 23.983 ( 0.000 2.168 -0.495) 2.223 24.043 ( -0.000 3.044 -2.264) 3.794 24.094 ( -0.000 0.329 -0.255) 0.416 24.153 ( 0.000 2.589 0.152) 2.593 46.471 ( 0.000 10.347 0.262) 10.350 47.927 ( -0.000 -20.911 0.604) 20.919 56.010 ( -0.000 -0.934 0.029) 0.935 56.325 ( -0.000 0.750 -0.654) 0.995 ======================= Grid point 223 (91/120) ======================= q-point: (-0.52 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 6.622 0.777 -11.683) 13.451 1.910 ( 3.194 -5.148 -14.253) 15.487 2.742 ( -3.362 1.281 0.435) 3.624 2.801 ( -2.250 0.205 6.403) 6.790 3.156 ( -4.020 4.502 4.253) 7.384 3.305 ( 3.528 -9.374 -1.727) 10.164 3.547 ( -4.610 4.022 3.834) 7.220 3.795 ( 6.459 -1.781 -4.334) 7.980 4.778 ( -5.643 10.861 -5.180) 13.291 12.548 ( 2.607 -1.405 9.337) 9.795 12.948 ( 6.259 -15.803 6.534) 18.209 13.462 ( 0.799 -1.211 -0.294) 1.480 23.905 ( -0.743 1.024 -0.921) 1.565 24.025 ( -0.403 2.288 -0.853) 2.475 24.062 ( -1.311 0.765 -1.024) 1.831 24.100 ( -0.083 0.202 -0.371) 0.430 24.207 ( -2.312 4.349 -0.683) 4.972 46.824 ( 12.251 12.914 0.674) 17.813 47.395 ( -10.179 -20.845 1.841) 23.271 56.003 ( 1.456 -1.483 0.250) 2.093 56.338 ( -0.383 0.849 -0.994) 1.362 ======================= Grid point 241 (92/120) ======================= q-point: ( 0.35 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 0.000 10.199 -2.139) 10.421 1.798 ( -0.000 17.255 -5.951) 18.253 2.665 ( 0.000 6.993 8.901) 11.319 2.774 ( 0.000 -2.261 1.986) 3.010 3.000 ( 0.000 1.671 4.187) 4.509 3.560 ( -0.000 2.792 -1.047) 2.982 3.639 ( -0.000 -2.829 -2.330) 3.665 3.694 ( -0.000 -9.027 1.247) 9.112 4.618 ( -0.000 4.777 -7.255) 8.687 12.594 ( -0.000 -6.096 1.103) 6.195 13.287 ( 0.000 -9.799 7.635) 12.422 13.489 ( -0.000 -0.098 -0.016) 0.099 23.874 ( 0.000 1.347 -0.093) 1.350 23.956 ( 0.000 1.234 -0.243) 1.258 24.003 ( 0.000 4.947 -1.399) 5.141 24.086 ( 0.000 0.655 0.048) 0.657 24.116 ( 0.000 0.423 0.618) 0.749 46.328 ( 0.000 3.556 -0.003) 3.556 48.347 ( -0.000 -18.437 -3.394) 18.747 56.021 ( -0.000 -0.297 0.025) 0.298 56.317 ( 0.000 0.738 -0.165) 0.756 ======================= Grid point 242 (93/120) ======================= q-point: ( 0.35 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 8.144 6.971 -5.487) 12.042 2.115 ( 2.840 10.690 -9.788) 14.770 2.652 ( -4.217 -1.799 5.120) 6.872 2.708 ( -1.941 -3.373 6.459) 7.541 3.003 ( -4.066 2.746 3.676) 6.131 3.384 ( -12.487 6.174 1.696) 14.033 3.532 ( 3.353 -9.097 -1.178) 9.767 3.867 ( 10.738 -0.492 -2.030) 10.939 4.709 ( -3.533 7.562 -5.732) 10.125 12.461 ( -2.434 -4.050 5.119) 6.966 13.144 ( 9.937 -14.659 4.493) 18.271 13.487 ( 0.778 -0.897 -0.091) 1.191 23.891 ( -0.960 1.497 -0.311) 1.805 23.991 ( -0.025 2.248 -0.388) 2.281 24.062 ( -1.801 2.341 -1.612) 3.365 24.096 ( -0.698 0.408 0.096) 0.814 24.132 ( -1.001 3.178 0.392) 3.355 46.575 ( 10.627 10.798 0.210) 15.152 47.812 ( -11.907 -21.998 -0.820) 25.028 56.026 ( 1.548 -1.209 0.110) 1.967 56.333 ( -0.140 0.889 -0.319) 0.955 ======================= Grid point 243 (94/120) ======================= q-point: (-0.65 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 1.390 -1.390 -9.915) 10.108 2.239 ( 5.172 -5.172 -11.023) 13.229 2.571 ( -4.729 4.729 7.496) 10.046 2.627 ( -0.747 0.747 7.585) 7.658 2.976 ( -6.145 6.145 2.448) 9.029 3.333 ( -9.056 9.056 3.445) 13.262 3.474 ( 7.540 -7.540 -1.959) 10.842 3.972 ( 4.784 -4.784 -2.012) 7.059 4.752 ( -6.864 6.864 -4.862) 10.856 12.390 ( 0.395 -0.395 7.822) 7.842 13.099 ( 14.836 -14.836 1.672) 21.048 13.486 ( 1.149 -1.149 -0.121) 1.629 23.896 ( -1.399 1.399 -0.410) 2.020 24.030 ( -1.554 1.554 -1.103) 2.460 24.046 ( -1.060 1.060 -0.305) 1.530 24.091 ( -1.197 1.197 0.133) 1.699 24.161 ( -2.971 2.971 -0.261) 4.210 47.092 ( 0.558 -0.558 1.516) 1.708 47.164 ( 3.850 -3.850 -1.172) 5.569 56.029 ( 1.662 -1.662 0.245) 2.363 56.341 ( -0.685 0.685 -0.415) 1.053 ======================= Grid point 250 (95/120) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -0.000 0.000 -17.615) 17.615 1.025 ( -0.000 0.000 -17.615) 17.615 2.041 ( -0.000 0.000 -30.571) 30.571 3.041 ( 0.000 -0.000 0.234) 0.234 3.041 ( 0.000 -0.000 0.234) 0.234 3.459 ( -0.000 0.000 -2.456) 2.456 3.459 ( -0.000 0.000 -2.456) 2.456 3.805 ( 0.000 -0.000 9.857) 9.857 5.119 ( 0.000 -0.000 0.005) 0.005 12.846 ( 0.000 -0.000 9.281) 9.281 12.846 ( 0.000 -0.000 9.281) 9.281 13.406 ( -0.000 0.000 -0.548) 0.548 23.874 ( -0.000 0.000 -1.550) 1.550 24.058 ( -0.000 0.000 -0.719) 0.719 24.058 ( -0.000 0.000 -0.719) 0.719 24.062 ( -0.000 0.000 -1.036) 1.036 24.355 ( 0.000 -0.000 0.014) 0.014 47.009 ( 0.000 -0.000 0.624) 0.624 47.009 ( 0.000 -0.000 0.624) 0.624 55.962 ( 0.000 -0.000 0.282) 0.282 56.315 ( -0.000 0.000 -1.404) 1.404 ======================= Grid point 254 (96/120) ======================= q-point: (-0.21 -0.21 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 8.641 8.641 -1.638) 12.330 2.184 ( 7.305 7.305 -4.691) 11.346 2.448 ( -6.096 -6.096 2.104) 8.875 2.480 ( -4.500 -4.500 0.522) 6.386 2.574 ( -4.177 -4.177 -0.249) 5.912 3.514 ( 0.326 0.326 -19.014) 19.020 3.863 ( -0.265 -0.265 16.964) 16.968 4.050 ( -0.479 -0.479 -3.106) 3.179 4.141 ( 1.773 1.773 5.298) 5.861 13.097 ( -0.650 -0.650 -20.927) 20.948 13.471 ( 1.681 1.681 19.383) 19.528 13.559 ( 0.482 0.482 -0.033) 0.682 23.786 ( -0.386 -0.386 -0.095) 0.554 23.872 ( -0.056 -0.056 -0.329) 0.339 23.955 ( -0.423 -0.423 -0.397) 0.718 23.966 ( -0.766 -0.766 0.295) 1.123 24.091 ( 0.094 0.094 0.108) 0.171 47.124 ( 0.373 0.373 -5.332) 5.358 47.251 ( -1.564 -1.564 6.079) 6.469 56.147 ( -0.074 -0.074 0.172) 0.202 56.308 ( -0.046 -0.046 0.242) 0.250 ======================= Grid point 259 (97/120) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.000 14.102 -0.000) 14.102 1.465 ( 0.000 20.460 -0.000) 20.460 2.311 ( 0.000 18.827 -0.000) 18.827 2.805 ( -0.000 -2.390 0.000) 2.390 2.935 ( 0.000 0.977 -0.000) 0.977 3.521 ( 0.000 1.949 -0.000) 1.949 3.778 ( -0.000 -6.261 0.000) 6.261 3.814 ( -0.000 -6.505 0.000) 6.505 4.643 ( 0.000 0.543 -0.000) 0.543 12.727 ( -0.000 -7.805 0.000) 7.805 13.340 ( -0.000 -3.314 0.000) 3.314 13.481 ( 0.000 0.914 -0.000) 0.914 23.849 ( 0.000 1.110 -0.000) 1.110 23.914 ( 0.000 4.808 -0.000) 4.808 23.947 ( -0.000 -0.184 0.000) 0.184 24.070 ( 0.000 0.811 -0.000) 0.811 24.105 ( 0.000 0.273 -0.000) 0.273 46.342 ( -0.000 -4.823 0.000) 4.823 48.707 ( -0.000 -13.170 0.000) 13.170 56.021 ( 0.000 0.283 -0.000) 0.283 56.307 ( 0.000 0.470 -0.000) 0.470 ======================= Grid point 260 (98/120) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 8.894 11.601 -0.000) 14.619 1.875 ( 1.638 19.348 -0.000) 19.417 2.599 ( 2.624 5.866 -0.000) 6.426 2.706 ( -4.419 -3.108 -0.000) 5.402 2.927 ( -3.627 1.391 -0.000) 3.884 3.280 ( -17.401 2.476 -0.000) 17.577 3.700 ( 2.819 -7.572 0.000) 8.080 3.921 ( 13.290 -2.938 0.000) 13.610 4.658 ( -3.035 4.069 -0.000) 5.076 12.515 ( -5.731 -6.218 0.000) 8.456 13.341 ( 11.873 -9.702 0.000) 15.333 13.498 ( 0.799 -0.073 0.000) 0.803 23.863 ( -1.085 1.513 -0.000) 1.862 23.960 ( 0.115 1.191 -0.000) 1.197 23.997 ( -1.859 5.138 -0.000) 5.464 24.092 ( -1.674 0.044 -0.000) 1.674 24.092 ( 0.530 0.950 -0.000) 1.087 46.427 ( 9.674 3.708 0.000) 10.360 48.226 ( -15.095 -17.993 0.000) 23.486 56.046 ( 2.220 -0.962 0.000) 2.420 56.322 ( 0.325 0.456 -0.000) 0.559 ======================= Grid point 261 (99/120) ======================= q-point: ( 0.22 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 9.569 7.593 0.000) 12.215 2.248 ( 1.203 14.835 -0.000) 14.883 2.537 ( -6.701 -2.793 -0.000) 7.260 2.572 ( -0.393 -8.903 0.000) 8.912 2.857 ( -7.096 3.514 -0.000) 7.919 3.109 ( -11.793 9.292 -0.000) 15.013 3.638 ( 5.967 -7.492 0.000) 9.577 4.070 ( 7.799 -3.593 0.000) 8.587 4.677 ( -5.364 6.011 -0.000) 8.057 12.336 ( -2.851 -2.362 -0.000) 3.702 13.382 ( 15.626 -14.285 0.000) 21.172 13.508 ( 1.165 -0.897 0.000) 1.471 23.869 ( -1.548 1.699 -0.000) 2.298 23.995 ( -0.069 2.328 -0.000) 2.329 24.036 ( -3.122 3.953 -0.000) 5.037 24.048 ( -2.552 -0.063 -0.000) 2.553 24.121 ( -0.301 1.321 -0.000) 1.355 46.842 ( 15.627 12.359 0.000) 19.923 47.527 ( -16.447 -19.520 0.000) 25.525 56.058 ( 1.774 -1.617 0.000) 2.400 56.332 ( -0.251 0.498 -0.000) 0.558 ======================= Grid point 268 (100/120) ======================= q-point: (-0.34 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -0.000 -1.539 -15.769) 15.844 1.446 ( -0.000 -8.340 -16.158) 18.183 2.567 ( -0.000 -1.022 -21.508) 21.532 2.968 ( 0.000 1.363 5.328) 5.499 3.066 ( 0.000 -7.809 5.167) 9.364 3.441 ( 0.000 6.243 0.359) 6.253 3.540 ( -0.000 0.396 -5.489) 5.503 3.694 ( 0.000 -4.734 5.503) 7.259 5.013 ( 0.000 10.195 -1.106) 10.255 12.659 ( 0.000 0.407 9.191) 9.200 12.783 ( 0.000 -11.671 9.744) 15.204 13.425 ( -0.000 -0.862 -0.503) 0.998 23.901 ( -0.000 0.369 -1.498) 1.543 24.054 ( -0.000 1.552 -0.751) 1.724 24.069 ( -0.000 0.399 -0.850) 0.939 24.086 ( -0.000 -0.183 -0.883) 0.901 24.308 ( 0.000 4.281 -0.648) 4.330 46.915 ( 0.000 8.109 0.606) 8.132 47.173 ( -0.000 -16.783 3.161) 17.078 55.967 ( -0.000 -0.918 0.183) 0.936 56.334 ( -0.000 0.790 -1.549) 1.739 ======================= Grid point 287 (101/120) ======================= q-point: (-0.47 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -0.000 1.220 -11.798) 11.861 1.882 ( -0.000 -4.332 -15.067) 15.677 2.782 ( 0.000 -0.449 0.586) 0.739 2.825 ( 0.000 0.750 6.560) 6.602 3.151 ( 0.000 -2.977 3.226) 4.390 3.320 ( -0.000 -3.165 0.885) 3.287 3.615 ( -0.000 1.998 -4.381) 4.816 3.698 ( 0.000 0.853 0.290) 0.901 4.836 ( -0.000 11.776 -4.416) 12.577 12.516 ( 0.000 -1.492 6.385) 6.557 12.890 ( 0.000 -16.970 9.878) 19.635 13.454 ( -0.000 -1.212 -0.315) 1.253 23.912 ( -0.000 0.928 -0.966) 1.340 24.028 ( 0.000 2.319 -0.608) 2.397 24.077 ( -0.000 0.713 -1.210) 1.405 24.099 ( -0.000 0.184 -0.480) 0.514 24.231 ( 0.000 4.793 -0.581) 4.828 46.699 ( 0.000 12.134 0.410) 12.141 47.499 ( -0.000 -21.803 2.075) 21.902 55.987 ( -0.000 -1.293 0.062) 1.295 56.342 ( -0.000 1.010 -1.062) 1.466 ======================= Grid point 288 (102/120) ======================= q-point: (-0.47 -0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 2.565 -2.565 -13.952) 14.416 1.772 ( 5.495 -5.495 -14.381) 16.346 2.784 ( -2.448 2.448 -1.065) 3.622 2.819 ( -1.257 1.257 7.760) 7.961 3.117 ( 7.207 -7.207 -4.107) 10.989 3.284 ( -5.733 5.733 5.116) 9.587 3.614 ( -2.710 2.710 0.394) 3.852 3.740 ( 3.629 -3.629 -5.352) 7.416 4.961 ( -7.171 7.171 -2.280) 10.395 12.522 ( 1.513 -1.513 9.691) 9.925 12.689 ( 9.433 -9.433 6.748) 14.950 13.442 ( 0.802 -0.802 -0.367) 1.193 23.921 ( -0.593 0.593 -1.135) 1.411 24.061 ( -1.052 1.052 -0.919) 1.748 24.071 ( -0.632 0.632 -0.553) 1.051 24.102 ( -0.005 0.005 -0.554) 0.554 24.284 ( -3.089 3.089 -0.447) 4.391 47.029 ( 2.057 -2.057 -0.234) 2.919 47.060 ( 2.955 -2.955 2.471) 4.855 55.976 ( 1.135 -1.135 0.168) 1.613 56.354 ( -0.671 0.671 -1.199) 1.530 ======================= Grid point 305 (103/120) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -0.000 7.170 -5.120) 8.811 2.089 ( -0.000 11.241 -11.072) 15.778 2.691 ( 0.000 -2.845 9.104) 9.538 2.734 ( 0.000 -1.860 3.536) 3.995 3.036 ( 0.000 2.142 4.281) 4.787 3.503 ( -0.000 -8.932 -1.299) 9.026 3.621 ( -0.000 3.316 -1.815) 3.781 3.650 ( 0.000 2.208 -0.145) 2.213 4.745 ( -0.000 7.991 -5.599) 9.758 12.491 ( 0.000 -4.524 2.517) 5.177 13.039 ( 0.000 -15.178 7.510) 16.934 13.479 ( -0.000 -0.887 -0.100) 0.893 23.901 ( 0.000 1.411 -0.325) 1.448 23.991 ( 0.000 2.270 -0.327) 2.294 24.083 ( -0.000 2.085 -1.899) 2.820 24.097 ( 0.000 0.521 -0.102) 0.531 24.145 ( 0.000 3.627 0.747) 3.704 46.468 ( 0.000 10.194 0.128) 10.195 47.934 ( -0.000 -23.283 -0.860) 23.299 56.009 ( -0.000 -0.940 0.019) 0.940 56.334 ( 0.000 1.085 -0.314) 1.130 ======================= Grid point 306 (104/120) ======================= q-point: (-0.60 -0.26 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 7.229 3.778 -8.655) 11.893 2.168 ( 1.418 -5.538 -13.018) 14.218 2.639 ( -1.738 1.538 9.577) 9.854 2.670 ( -3.011 -0.290 5.832) 6.570 3.078 ( -3.021 5.080 3.517) 6.878 3.365 ( 2.956 -7.759 -3.431) 8.984 3.513 ( -9.378 6.638 0.418) 11.497 3.855 ( 7.237 -1.122 -1.930) 7.574 4.866 ( -4.420 8.037 -3.688) 9.886 12.400 ( -1.230 -2.253 5.830) 6.370 12.843 ( 10.614 -15.378 4.179) 19.147 13.466 ( 0.765 -1.136 -0.157) 1.378 23.918 ( -0.820 1.245 -0.500) 1.572 24.038 ( -0.010 2.386 -0.472) 2.433 24.079 ( -1.556 0.108 -0.740) 1.726 24.104 ( -0.287 0.393 -0.105) 0.497 24.215 ( -2.199 4.498 -0.222) 5.012 46.814 ( 11.979 12.775 0.308) 17.516 47.379 ( -9.882 -21.302 0.222) 23.484 55.999 ( 1.241 -1.446 0.106) 1.908 56.353 ( -0.484 1.094 -0.512) 1.301 ======================= Grid point 323 (105/120) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 0.000 11.620 -0.000) 11.620 1.860 ( 0.000 19.831 -0.000) 19.831 2.574 ( 0.000 7.298 -0.000) 7.298 2.754 ( -0.000 -2.825 0.000) 2.825 2.958 ( 0.000 1.408 -0.000) 1.408 3.570 ( 0.000 3.107 -0.000) 3.107 3.672 ( -0.000 -7.348 0.000) 7.348 3.672 ( -0.000 -4.412 0.000) 4.412 4.689 ( 0.000 4.190 -0.000) 4.190 12.584 ( -0.000 -6.828 0.000) 6.828 13.210 ( -0.000 -10.005 0.000) 10.005 13.490 ( -0.000 -0.054 0.000) 0.054 23.874 ( 0.000 1.455 -0.000) 1.455 23.958 ( 0.000 1.281 -0.000) 1.281 24.018 ( 0.000 5.708 -0.000) 5.708 24.085 ( 0.000 0.734 -0.000) 0.734 24.108 ( 0.000 0.046 -0.000) 0.046 46.328 ( 0.000 3.486 -0.000) 3.486 48.382 ( -0.000 -20.069 0.000) 20.069 56.021 ( -0.000 -0.292 0.000) 0.292 56.318 ( 0.000 0.740 -0.000) 0.740 ======================= Grid point 324 (106/120) ======================= q-point: ( 0.28 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 8.806 8.722 0.000) 12.394 2.226 ( 0.784 16.142 -0.000) 16.161 2.576 ( -0.091 -7.582 0.000) 7.583 2.648 ( -4.563 -2.716 -0.000) 5.310 2.966 ( -3.445 2.797 -0.000) 4.437 3.370 ( -14.296 6.539 -0.000) 15.721 3.545 ( 3.190 -8.009 0.000) 8.621 3.886 ( 11.041 -0.860 0.000) 11.075 4.766 ( -3.428 6.706 -0.000) 7.531 12.410 ( -4.369 -4.474 0.000) 6.253 13.100 ( 12.284 -14.604 0.000) 19.083 13.488 ( 0.768 -0.859 0.000) 1.152 23.894 ( -0.975 1.600 -0.000) 1.874 23.995 ( 0.045 2.296 -0.000) 2.296 24.083 ( -1.628 2.440 -0.000) 2.933 24.091 ( -1.652 -0.141 -0.000) 1.658 24.127 ( -0.361 3.715 -0.000) 3.733 46.573 ( 10.556 10.750 -0.000) 15.066 47.821 ( -11.959 -22.819 0.000) 25.763 56.025 ( 1.469 -1.220 0.000) 1.909 56.336 ( -0.133 0.969 -0.000) 0.978 ======================= Grid point 325 (107/120) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 1.566 -1.566 0.000) 2.215 2.394 ( 6.574 -6.574 0.000) 9.298 2.472 ( -5.582 5.582 -0.000) 7.894 2.504 ( -1.905 1.905 -0.000) 2.694 2.950 ( -5.679 5.679 -0.000) 8.031 3.304 ( -10.526 10.526 -0.000) 14.887 3.496 ( 6.651 -6.651 0.000) 9.406 3.990 ( 4.891 -4.891 0.000) 6.917 4.800 ( -6.239 6.239 -0.000) 8.823 12.314 ( -0.191 0.191 -0.000) 0.270 13.082 ( 15.774 -15.774 0.000) 22.307 13.487 ( 1.125 -1.125 0.000) 1.591 23.900 ( -1.458 1.458 -0.000) 2.062 24.041 ( -1.324 1.324 -0.000) 1.873 24.049 ( -1.072 1.072 -0.000) 1.516 24.089 ( -1.449 1.449 -0.000) 2.050 24.163 ( -2.979 2.979 -0.000) 4.213 47.079 ( 0.492 -0.492 0.000) 0.696 47.175 ( 4.120 -4.120 0.000) 5.826 56.027 ( 1.607 -1.607 0.000) 2.272 56.345 ( -0.739 0.739 -0.000) 1.044 ======================= Grid point 335 (108/120) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -0.000 0.000 -16.767) 16.767 1.350 ( -0.000 0.000 -16.767) 16.767 2.563 ( -0.000 0.000 -24.539) 24.539 2.982 ( 0.000 -0.000 5.679) 5.679 2.982 ( 0.000 -0.000 5.679) 5.679 3.544 ( -0.000 0.000 -5.957) 5.957 3.544 ( -0.000 0.000 -5.957) 5.957 3.606 ( 0.000 -0.000 10.864) 10.864 5.118 ( 0.000 -0.000 0.156) 0.156 12.664 ( 0.000 -0.000 9.763) 9.763 12.664 ( 0.000 -0.000 9.763) 9.763 13.416 ( -0.000 0.000 -0.535) 0.535 23.904 ( -0.000 0.000 -1.580) 1.580 24.072 ( -0.000 0.000 -0.703) 0.703 24.072 ( -0.000 0.000 -0.703) 0.703 24.082 ( -0.000 0.000 -1.032) 1.032 24.354 ( 0.000 -0.000 0.144) 0.144 46.998 ( 0.000 -0.000 0.615) 0.615 46.998 ( 0.000 -0.000 0.615) 0.615 55.957 ( 0.000 -0.000 0.225) 0.225 56.343 ( -0.000 0.000 -1.494) 1.494 ======================= Grid point 353 (109/120) ======================= q-point: (-0.41 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -0.000 0.211 -14.305) 14.307 1.741 ( -0.000 -7.859 -14.996) 16.931 2.811 ( 0.000 2.474 0.998) 2.668 2.839 ( 0.000 0.560 7.974) 7.994 3.034 ( -0.000 -6.447 -7.425) 9.833 3.355 ( 0.000 4.176 7.199) 8.323 3.648 ( -0.000 1.230 -5.446) 5.583 3.687 ( -0.000 -1.717 -2.975) 3.435 5.034 ( 0.000 7.797 -1.096) 7.874 12.496 ( 0.000 -0.612 7.736) 7.760 12.605 ( 0.000 -11.178 8.766) 14.206 13.433 ( -0.000 -0.805 -0.393) 0.896 23.927 ( -0.000 0.534 -1.206) 1.319 24.067 ( -0.000 1.556 -0.633) 1.680 24.083 ( -0.000 0.103 -0.684) 0.691 24.101 ( -0.000 -0.016 -0.670) 0.670 24.315 ( 0.000 3.414 -0.174) 3.418 46.905 ( 0.000 8.081 0.473) 8.095 47.133 ( -0.000 -14.359 1.279) 14.416 55.964 ( -0.000 -0.978 0.114) 0.985 56.361 ( -0.000 0.808 -1.246) 1.485 ======================= Grid point 371 (110/120) ======================= q-point: (-0.54 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -0.000 4.240 -8.149) 9.186 2.158 ( -0.000 -4.750 -13.996) 14.780 2.656 ( 0.000 0.780 10.414) 10.443 2.703 ( 0.000 -1.221 5.642) 5.773 3.096 ( 0.000 4.207 2.946) 5.136 3.347 ( -0.000 -6.645 -2.980) 7.283 3.684 ( -0.000 3.020 -2.631) 4.005 3.706 ( 0.000 2.751 -0.405) 2.781 4.911 ( -0.000 8.506 -3.180) 9.081 12.419 ( 0.000 -2.842 3.680) 4.649 12.729 ( 0.000 -15.699 6.472) 16.981 13.459 ( -0.000 -1.133 -0.169) 1.146 23.926 ( -0.000 1.173 -0.530) 1.287 24.038 ( 0.000 2.364 -0.374) 2.393 24.096 ( -0.000 0.005 -0.719) 0.719 24.106 ( -0.000 0.348 -0.234) 0.419 24.237 ( 0.000 4.891 -0.176) 4.894 46.693 ( 0.000 12.051 0.217) 12.053 47.480 ( -0.000 -22.209 0.307) 22.211 55.986 ( -0.000 -1.325 0.029) 1.325 56.358 ( -0.000 1.271 -0.547) 1.384 ======================= Grid point 372 (111/120) ======================= q-point: (-0.54 -0.32 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 1.836 -1.836 -10.779) 11.087 2.019 ( 5.099 -5.099 -11.226) 13.342 2.663 ( -0.865 0.865 8.138) 8.229 2.687 ( -0.814 0.814 7.443) 7.531 3.181 ( -3.966 3.966 4.573) 7.237 3.249 ( 3.148 -3.148 -6.616) 7.974 3.635 ( -5.756 5.756 -1.498) 8.277 3.815 ( 3.099 -3.099 -2.520) 5.055 5.000 ( -5.199 5.199 -1.670) 7.539 12.374 ( 0.368 -0.368 5.651) 5.675 12.583 ( 10.487 -10.487 4.195) 15.412 13.447 ( 0.763 -0.763 -0.199) 1.098 23.938 ( -0.708 0.708 -0.626) 1.181 24.076 ( -0.811 0.811 -0.569) 1.280 24.080 ( -0.629 0.629 -0.318) 0.944 24.110 ( -0.158 0.158 -0.260) 0.344 24.289 ( -2.790 2.790 -0.126) 3.948 47.030 ( 2.103 -2.103 0.900) 3.108 47.033 ( 2.599 -2.599 -0.168) 3.680 55.973 ( 1.076 -1.076 0.070) 1.524 56.372 ( -0.774 0.774 -0.650) 1.273 ======================= Grid point 389 (112/120) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 0.000 8.816 -0.000) 8.816 2.219 ( 0.000 16.496 -0.000) 16.496 2.577 ( -0.000 -6.551 0.000) 6.551 2.697 ( -0.000 -2.946 0.000) 2.946 2.994 ( 0.000 2.452 -0.000) 2.452 3.516 ( -0.000 -7.793 0.000) 7.793 3.638 ( 0.000 3.734 -0.000) 3.734 3.651 ( 0.000 1.664 -0.000) 1.664 4.801 ( 0.000 6.960 -0.000) 6.960 12.466 ( -0.000 -5.175 0.000) 5.175 12.964 ( -0.000 -14.785 0.000) 14.785 13.480 ( -0.000 -0.848 0.000) 0.848 23.904 ( 0.000 1.521 -0.000) 1.521 23.994 ( 0.000 2.303 -0.000) 2.303 24.098 ( 0.000 0.591 -0.000) 0.591 24.107 ( -0.000 -0.166 0.000) 0.166 24.132 ( 0.000 5.876 -0.000) 5.876 46.466 ( 0.000 10.138 -0.000) 10.138 47.944 ( -0.000 -24.220 0.000) 24.220 56.009 ( -0.000 -0.939 0.000) 0.939 56.337 ( 0.000 1.195 -0.000) 1.195 ======================= Grid point 390 (113/120) ======================= q-point: ( 0.33 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 8.223 5.589 0.000) 9.943 2.360 ( -0.782 -12.989 0.000) 13.012 2.475 ( 0.325 8.848 -0.000) 8.854 2.606 ( -3.852 -1.508 -0.000) 4.136 3.042 ( -2.882 5.000 -0.000) 5.771 3.402 ( 2.659 -6.370 0.000) 6.903 3.512 ( -10.642 7.525 -0.000) 13.034 3.872 ( 7.260 -0.970 0.000) 7.325 4.903 ( -3.945 6.923 -0.000) 7.968 12.343 ( -2.583 -2.397 -0.000) 3.524 12.802 ( 12.106 -15.195 0.000) 19.428 13.468 ( 0.753 -1.108 0.000) 1.340 23.923 ( -0.850 1.325 -0.000) 1.574 24.043 ( 0.098 2.416 -0.000) 2.418 24.087 ( -1.582 -0.239 -0.000) 1.600 24.105 ( -0.376 0.543 -0.000) 0.661 24.217 ( -2.166 4.571 -0.000) 5.058 46.812 ( 11.909 12.733 -0.000) 17.434 47.378 ( -9.795 -21.578 0.000) 23.697 55.998 ( 1.176 -1.432 0.000) 1.853 56.358 ( -0.518 1.186 -0.000) 1.294 ======================= Grid point 420 (114/120) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -0.000 0.000 -15.158) 15.158 1.654 ( -0.000 0.000 -15.158) 15.158 2.844 ( 0.000 -0.000 8.459) 8.459 2.844 ( 0.000 -0.000 8.459) 8.459 2.960 ( -0.000 0.000 -17.220) 17.220 3.410 ( 0.000 -0.000 9.569) 9.569 3.660 ( -0.000 0.000 -5.831) 5.831 3.660 ( -0.000 0.000 -5.831) 5.831 5.113 ( 0.000 -0.000 0.262) 0.262 12.491 ( 0.000 -0.000 8.205) 8.205 12.491 ( 0.000 -0.000 8.205) 8.205 13.425 ( -0.000 0.000 -0.419) 0.419 23.932 ( -0.000 0.000 -1.287) 1.287 24.084 ( -0.000 0.000 -0.552) 0.552 24.084 ( -0.000 0.000 -0.552) 0.552 24.099 ( -0.000 0.000 -0.824) 0.824 24.350 ( 0.000 -0.000 0.210) 0.210 46.987 ( 0.000 -0.000 0.486) 0.486 46.987 ( 0.000 -0.000 0.486) 0.486 55.954 ( 0.000 -0.000 0.140) 0.140 56.370 ( -0.000 0.000 -1.268) 1.268 ======================= Grid point 440 (115/120) ======================= q-point: (-0.48 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -0.000 1.852 -10.461) 10.624 2.001 ( -0.000 -8.364 -11.885) 14.533 2.679 ( 0.000 0.583 8.645) 8.665 2.686 ( 0.000 -0.556 7.421) 7.442 3.187 ( -0.000 3.961 -1.750) 4.330 3.257 ( -0.000 -2.198 -0.917) 2.381 3.732 ( -0.000 1.807 -3.222) 3.694 3.742 ( -0.000 0.990 -2.231) 2.441 5.053 ( 0.000 5.514 -0.805) 5.573 12.379 ( 0.000 -1.331 4.442) 4.637 12.468 ( 0.000 -10.093 5.253) 11.378 13.439 ( -0.000 -0.764 -0.214) 0.793 23.945 ( -0.000 0.665 -0.671) 0.945 24.077 ( 0.000 1.505 -0.361) 1.548 24.094 ( -0.000 -0.129 -0.389) 0.410 24.111 ( -0.000 0.143 -0.359) 0.387 24.317 ( 0.000 2.989 -0.008) 2.989 46.898 ( 0.000 8.054 0.258) 8.058 47.119 ( -0.000 -13.771 0.406) 13.777 55.962 ( -0.000 -1.010 0.050) 1.012 56.380 ( -0.000 0.894 -0.693) 1.131 ======================= Grid point 458 (116/120) ======================= q-point: ( 0.39 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 0.000 5.890 -0.000) 5.890 2.371 ( -0.000 -12.933 0.000) 12.933 2.473 ( 0.000 9.033 -0.000) 9.033 2.643 ( -0.000 -2.524 0.000) 2.524 3.063 ( 0.000 4.836 -0.000) 4.836 3.382 ( -0.000 -5.651 0.000) 5.651 3.708 ( 0.000 3.393 -0.000) 3.393 3.709 ( 0.000 3.385 -0.000) 3.385 4.943 ( 0.000 7.181 -0.000) 7.181 12.384 ( -0.000 -3.329 0.000) 3.329 12.665 ( -0.000 -15.006 0.000) 15.006 13.460 ( -0.000 -1.105 0.000) 1.105 23.932 ( 0.000 1.261 -0.000) 1.261 24.041 ( 0.000 2.373 -0.000) 2.373 24.103 ( -0.000 -0.283 0.000) 0.283 24.108 ( 0.000 0.411 -0.000) 0.411 24.239 ( 0.000 4.950 -0.000) 4.950 46.691 ( 0.000 12.020 -0.000) 12.020 47.478 ( -0.000 -22.511 0.000) 22.511 55.986 ( -0.000 -1.333 0.000) 1.333 56.363 ( 0.000 1.376 -0.000) 1.376 ======================= Grid point 461 (117/120) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 1.691 -1.691 0.000) 2.391 2.145 ( 5.352 -5.352 0.000) 7.569 2.565 ( -1.154 1.154 -0.000) 1.632 2.598 ( -0.633 0.633 -0.000) 0.895 3.136 ( -3.519 3.519 -0.000) 4.977 3.316 ( 2.092 -2.092 0.000) 2.958 3.651 ( -6.608 6.608 -0.000) 9.345 3.838 ( 2.753 -2.753 0.000) 3.893 5.017 ( -4.362 4.362 -0.000) 6.169 12.319 ( -0.077 0.077 -0.000) 0.109 12.542 ( 10.778 -10.778 0.000) 15.242 13.449 ( 0.749 -0.749 0.000) 1.059 23.944 ( -0.753 0.753 -0.000) 1.064 24.081 ( -0.700 0.700 -0.000) 0.991 24.083 ( -0.623 0.623 -0.000) 0.882 24.112 ( -0.231 0.231 -0.000) 0.326 24.290 ( -2.699 2.699 -0.000) 3.817 47.022 ( 1.899 -1.899 0.000) 2.686 47.034 ( 2.803 -2.803 0.000) 3.964 55.973 ( 1.060 -1.060 0.000) 1.499 56.378 ( -0.820 0.820 -0.000) 1.160 ======================= Grid point 508 (118/120) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -0.000 0.000 -11.320) 11.320 1.910 ( -0.000 0.000 -11.320) 11.320 2.681 ( 0.000 -0.000 8.101) 8.101 2.681 ( 0.000 -0.000 8.101) 8.101 3.207 ( -0.000 0.000 -8.901) 8.901 3.262 ( 0.000 -0.000 5.693) 5.693 3.750 ( -0.000 0.000 -3.433) 3.433 3.750 ( -0.000 0.000 -3.433) 3.433 5.109 ( 0.000 -0.000 0.212) 0.212 12.366 ( 0.000 -0.000 4.707) 4.707 12.366 ( 0.000 -0.000 4.707) 4.707 13.431 ( -0.000 0.000 -0.229) 0.229 23.951 ( -0.000 0.000 -0.722) 0.722 24.092 ( -0.000 0.000 -0.302) 0.302 24.092 ( -0.000 0.000 -0.302) 0.302 24.112 ( -0.000 0.000 -0.456) 0.456 24.347 ( 0.000 -0.000 0.153) 0.153 46.980 ( 0.000 -0.000 0.267) 0.267 46.980 ( 0.000 -0.000 0.267) 0.267 55.952 ( 0.000 -0.000 0.062) 0.062 56.389 ( -0.000 0.000 -0.732) 0.732 ======================= Grid point 530 (119/120) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 0.000 2.944 -0.000) 2.944 2.135 ( -0.000 -9.868 0.000) 9.868 2.573 ( 0.000 2.102 -0.000) 2.102 2.603 ( -0.000 -1.476 0.000) 1.476 3.164 ( 0.000 4.447 -0.000) 4.447 3.306 ( -0.000 -2.118 0.000) 2.118 3.763 ( 0.000 2.012 -0.000) 2.012 3.763 ( 0.000 2.025 -0.000) 2.025 5.061 ( 0.000 4.522 -0.000) 4.522 12.336 ( -0.000 -1.591 0.000) 1.591 12.417 ( -0.000 -9.552 0.000) 9.552 13.441 ( -0.000 -0.749 0.000) 0.749 23.951 ( 0.000 0.715 -0.000) 0.715 24.080 ( 0.000 1.475 -0.000) 1.475 24.097 ( -0.000 -0.222 0.000) 0.222 24.114 ( 0.000 0.210 -0.000) 0.210 24.317 ( 0.000 2.862 -0.000) 2.862 46.895 ( 0.000 8.043 -0.000) 8.043 47.115 ( -0.000 -13.724 0.000) 13.724 55.962 ( -0.000 -1.020 0.000) 1.020 56.386 ( 0.000 0.941 -0.000) 0.941 ======================= Grid point 599 (120/120) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 0.000 -0.000 0.000) 0.000 2.032 ( 0.000 -0.000 0.000) 0.000 2.589 ( 0.000 -0.000 0.000) 0.000 2.589 ( 0.000 -0.000 0.000) 0.000 3.206 ( 0.000 -0.000 0.000) 0.000 3.292 ( -0.000 0.000 -0.000) 0.000 3.783 ( 0.000 -0.000 0.000) 0.000 3.783 ( 0.000 -0.000 0.000) 0.000 5.106 ( 0.000 -0.000 0.000) 0.000 12.321 ( 0.000 -0.000 0.000) 0.000 12.321 ( 0.000 -0.000 0.000) 0.000 13.434 ( 0.000 -0.000 0.000) 0.000 23.958 ( 0.000 -0.000 0.000) 0.000 24.095 ( 0.000 -0.000 0.000) 0.000 24.095 ( 0.000 -0.000 0.000) 0.000 24.116 ( 0.000 -0.000 0.000) 0.000 24.345 ( 0.000 -0.000 0.000) 0.000 46.977 ( 0.000 -0.000 0.000) 0.000 46.977 ( 0.000 -0.000 0.000) 0.000 55.951 ( 0.000 -0.000 0.000) 0.000 56.396 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/23814 10.0 632.973 632.973 663.833 -0.000 0.000 0.000 3/23814 20.0 170.384 170.384 175.446 -0.000 0.000 0.000 3/23814 30.0 63.582 63.582 65.548 -0.000 0.000 0.000 3/23814 40.0 36.903 36.903 37.894 -0.000 0.000 0.000 3/23814 50.0 26.158 26.158 26.937 -0.000 0.000 0.000 3/23814 60.0 20.461 20.461 21.196 -0.000 0.000 0.000 3/23814 70.0 16.898 16.898 17.613 -0.000 0.000 0.000 3/23814 80.0 14.422 14.422 15.114 -0.000 0.000 0.000 3/23814 90.0 12.581 12.581 13.245 -0.000 0.000 0.000 3/23814 100.0 11.152 11.152 11.784 -0.000 0.000 0.000 3/23814 110.0 10.011 10.011 10.610 -0.000 0.000 0.000 3/23814 120.0 9.079 9.079 9.647 -0.000 0.000 0.000 3/23814 130.0 8.305 8.305 8.844 -0.000 0.000 0.000 3/23814 140.0 7.654 7.654 8.166 -0.000 0.000 0.000 3/23814 150.0 7.100 7.100 7.587 -0.000 0.000 0.000 3/23814 160.0 6.623 6.623 7.086 -0.000 0.000 0.000 3/23814 170.0 6.207 6.207 6.649 -0.000 0.000 0.000 3/23814 180.0 5.842 5.842 6.265 -0.000 0.000 0.000 3/23814 190.0 5.520 5.520 5.924 -0.000 0.000 0.000 3/23814 200.0 5.232 5.232 5.620 -0.000 0.000 0.000 3/23814 210.0 4.975 4.975 5.346 -0.000 0.000 0.000 3/23814 220.0 4.742 4.742 5.099 -0.000 0.000 0.000 3/23814 230.0 4.531 4.531 4.875 -0.000 0.000 0.000 3/23814 240.0 4.339 4.339 4.670 -0.000 0.000 0.000 3/23814 250.0 4.164 4.164 4.482 -0.000 0.000 0.000 3/23814 260.0 4.002 4.002 4.309 -0.000 0.000 0.000 3/23814 270.0 3.854 3.854 4.150 -0.000 0.000 0.000 3/23814 280.0 3.717 3.717 4.002 -0.000 0.000 0.000 3/23814 290.0 3.589 3.589 3.865 -0.000 0.000 0.000 3/23814 300.0 3.471 3.471 3.737 -0.000 0.000 0.000 3/23814 310.0 3.361 3.361 3.617 -0.000 0.000 0.000 3/23814 320.0 3.258 3.258 3.506 -0.000 0.000 0.000 3/23814 330.0 3.162 3.162 3.401 -0.000 0.000 0.000 3/23814 340.0 3.072 3.072 3.302 -0.000 0.000 0.000 3/23814 350.0 2.987 2.987 3.210 -0.000 0.000 0.000 3/23814 360.0 2.907 2.907 3.122 -0.000 0.000 0.000 3/23814 370.0 2.832 2.832 3.039 -0.000 0.000 0.000 3/23814 380.0 2.761 2.761 2.961 -0.000 0.000 0.000 3/23814 390.0 2.694 2.694 2.887 -0.000 0.000 0.000 3/23814 400.0 2.631 2.631 2.816 -0.000 0.000 0.000 3/23814 410.0 2.571 2.571 2.750 -0.000 0.000 0.000 3/23814 420.0 2.514 2.514 2.686 -0.000 0.000 0.000 3/23814 430.0 2.459 2.459 2.625 -0.000 0.000 0.000 3/23814 440.0 2.408 2.408 2.567 -0.000 0.000 0.000 3/23814 450.0 2.359 2.359 2.512 -0.000 0.000 0.000 3/23814 460.0 2.312 2.312 2.459 -0.000 0.000 0.000 3/23814 470.0 2.267 2.267 2.409 -0.000 0.000 0.000 3/23814 480.0 2.224 2.224 2.360 -0.000 0.000 0.000 3/23814 490.0 2.183 2.183 2.314 -0.000 0.000 0.000 3/23814 500.0 2.144 2.144 2.269 -0.000 0.000 0.000 3/23814 510.0 2.107 2.107 2.226 -0.000 0.000 0.000 3/23814 520.0 2.071 2.071 2.185 -0.000 0.000 0.000 3/23814 530.0 2.036 2.036 2.146 -0.000 0.000 0.000 3/23814 540.0 2.003 2.003 2.107 -0.000 0.000 0.000 3/23814 550.0 1.971 1.971 2.071 -0.000 0.000 0.000 3/23814 560.0 1.940 1.940 2.035 -0.000 0.000 0.000 3/23814 570.0 1.911 1.911 2.001 -0.000 0.000 0.000 3/23814 580.0 1.882 1.882 1.968 -0.000 0.000 0.000 3/23814 590.0 1.855 1.855 1.936 -0.000 0.000 0.000 3/23814 600.0 1.828 1.828 1.905 -0.000 0.000 0.000 3/23814 610.0 1.802 1.802 1.875 -0.000 0.000 0.000 3/23814 620.0 1.777 1.777 1.847 -0.000 0.000 0.000 3/23814 630.0 1.753 1.753 1.819 -0.000 0.000 0.000 3/23814 640.0 1.730 1.730 1.792 -0.000 0.000 0.000 3/23814 650.0 1.708 1.708 1.765 -0.000 0.000 0.000 3/23814 660.0 1.686 1.686 1.740 -0.000 0.000 0.000 3/23814 670.0 1.665 1.665 1.715 -0.000 0.000 0.000 3/23814 680.0 1.644 1.644 1.691 -0.000 0.000 0.000 3/23814 690.0 1.624 1.624 1.668 -0.000 0.000 0.000 3/23814 700.0 1.605 1.605 1.645 -0.000 0.000 0.000 3/23814 710.0 1.586 1.586 1.623 -0.000 0.000 0.000 3/23814 720.0 1.567 1.567 1.602 -0.000 0.000 0.000 3/23814 730.0 1.550 1.550 1.581 -0.000 0.000 0.000 3/23814 740.0 1.532 1.532 1.560 -0.000 0.000 0.000 3/23814 750.0 1.515 1.515 1.541 -0.000 0.000 0.000 3/23814 760.0 1.499 1.499 1.521 -0.000 0.000 0.000 3/23814 770.0 1.483 1.483 1.503 -0.000 0.000 0.000 3/23814 780.0 1.467 1.467 1.484 -0.000 0.000 0.000 3/23814 790.0 1.452 1.452 1.467 -0.000 0.000 0.000 3/23814 800.0 1.437 1.437 1.449 -0.000 0.000 0.000 3/23814 810.0 1.423 1.423 1.432 -0.000 0.000 0.000 3/23814 820.0 1.409 1.409 1.416 -0.000 0.000 0.000 3/23814 830.0 1.395 1.395 1.399 -0.000 0.000 0.000 3/23814 840.0 1.381 1.381 1.384 -0.000 0.000 0.000 3/23814 850.0 1.368 1.368 1.368 -0.000 0.000 0.000 3/23814 860.0 1.355 1.355 1.353 -0.000 0.000 0.000 3/23814 870.0 1.342 1.342 1.338 -0.000 0.000 0.000 3/23814 880.0 1.330 1.330 1.324 -0.000 0.000 0.000 3/23814 890.0 1.318 1.318 1.310 -0.000 0.000 0.000 3/23814 900.0 1.306 1.306 1.296 -0.000 0.000 0.000 3/23814 910.0 1.294 1.294 1.282 -0.000 0.000 0.000 3/23814 920.0 1.283 1.283 1.269 -0.000 0.000 0.000 3/23814 930.0 1.272 1.272 1.256 -0.000 0.000 0.000 3/23814 940.0 1.261 1.261 1.243 -0.000 0.000 0.000 3/23814 950.0 1.250 1.250 1.231 -0.000 0.000 0.000 3/23814 960.0 1.240 1.240 1.219 -0.000 0.000 0.000 3/23814 970.0 1.230 1.230 1.207 -0.000 0.000 0.000 3/23814 980.0 1.220 1.220 1.195 -0.000 0.000 0.000 3/23814 990.0 1.210 1.210 1.184 -0.000 0.000 0.000 3/23814 1000.0 1.200 1.200 1.173 -0.000 0.000 0.000 3/23814 Thermal conductivity related properties were written into "kappa-m19126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:09:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|