----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:45:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.861709175000001 2.861709175000001 5.380205760000000 b 2.861709175000001 -2.861709175000001 5.380205760000000 c 2.861709175000001 2.861709175000001 -5.380205760000000 Atomic positions (fractional): *1 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 *2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 *3 Se 0.86245164220926 0.39565508032221 0.97763683738783 78.960 4 Se 0.41801824293438 0.88481480482144 0.02236316261217 78.960 5 Se 0.11518519517856 0.13754835779074 0.53320343811295 78.960 6 Se 0.60434491967779 0.58198175706562 0.46679656188705 78.960 *7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.723418350000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.723418350000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.760411520000000 Atomic positions (fractional): *1 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 1 *2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 2 3 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 1 4 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 2 *5 Se 0.25542013775039 0.72221669963744 0.14023494257182 78.960 > 3 6 Se 0.74457986224961 0.27778330036256 0.14023494257182 78.960 > 4 7 Se 0.77778330036256 0.75542013775039 0.35976505742818 78.960 > 5 8 Se 0.22221669963744 0.24457986224961 0.35976505742818 78.960 > 6 9 Se 0.75542013775039 0.22221669963744 0.64023494257182 78.960 > 3 10 Se 0.24457986224961 0.77778330036256 0.64023494257182 78.960 > 4 11 Se 0.27778330036256 0.25542013775039 0.85976505742818 78.960 > 5 12 Se 0.72221669963744 0.74457986224961 0.85976505742818 78.960 > 6 *13 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 7 14 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.446836700000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.446836700000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.520823040000000 Atomic positions (fractional): *1 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 1 *9 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 2 10 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 2 11 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 2 12 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 2 13 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 2 14 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 2 15 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 2 16 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 2 17 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 1 25 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 2 26 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 2 27 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 2 28 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 2 29 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 2 30 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 2 31 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 2 32 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 2 *33 Se 0.12771006887519 0.36110834981872 0.07011747128591 78.960 > 3 34 Se 0.62771006887519 0.36110834981872 0.07011747128591 78.960 > 3 35 Se 0.12771006887519 0.86110834981872 0.07011747128591 78.960 > 3 36 Se 0.62771006887519 0.86110834981872 0.07011747128591 78.960 > 3 37 Se 0.12771006887519 0.36110834981872 0.57011747128591 78.960 > 3 38 Se 0.62771006887519 0.36110834981872 0.57011747128591 78.960 > 3 39 Se 0.12771006887519 0.86110834981872 0.57011747128591 78.960 > 3 40 Se 0.62771006887519 0.86110834981872 0.57011747128591 78.960 > 3 41 Se 0.37228993112481 0.13889165018128 0.07011747128591 78.960 > 4 42 Se 0.87228993112481 0.13889165018128 0.07011747128591 78.960 > 4 43 Se 0.37228993112481 0.63889165018128 0.07011747128591 78.960 > 4 44 Se 0.87228993112481 0.63889165018128 0.07011747128591 78.960 > 4 45 Se 0.37228993112481 0.13889165018128 0.57011747128591 78.960 > 4 46 Se 0.87228993112481 0.13889165018128 0.57011747128591 78.960 > 4 47 Se 0.37228993112481 0.63889165018128 0.57011747128591 78.960 > 4 48 Se 0.87228993112481 0.63889165018128 0.57011747128591 78.960 > 4 49 Se 0.38889165018128 0.37771006887519 0.17988252871409 78.960 > 5 50 Se 0.88889165018128 0.37771006887519 0.17988252871409 78.960 > 5 51 Se 0.38889165018128 0.87771006887519 0.17988252871409 78.960 > 5 52 Se 0.88889165018128 0.87771006887519 0.17988252871409 78.960 > 5 53 Se 0.38889165018128 0.37771006887519 0.67988252871409 78.960 > 5 54 Se 0.88889165018128 0.37771006887519 0.67988252871409 78.960 > 5 55 Se 0.38889165018128 0.87771006887519 0.67988252871409 78.960 > 5 56 Se 0.88889165018128 0.87771006887519 0.67988252871409 78.960 > 5 57 Se 0.11110834981872 0.12228993112481 0.17988252871409 78.960 > 6 58 Se 0.61110834981872 0.12228993112481 0.17988252871409 78.960 > 6 59 Se 0.11110834981872 0.62228993112481 0.17988252871409 78.960 > 6 60 Se 0.61110834981872 0.62228993112481 0.17988252871409 78.960 > 6 61 Se 0.11110834981872 0.12228993112481 0.67988252871409 78.960 > 6 62 Se 0.61110834981872 0.12228993112481 0.67988252871409 78.960 > 6 63 Se 0.11110834981872 0.62228993112481 0.67988252871409 78.960 > 6 64 Se 0.61110834981872 0.62228993112481 0.67988252871409 78.960 > 6 65 Se 0.37771006887519 0.11110834981872 0.32011747128591 78.960 > 3 66 Se 0.87771006887519 0.11110834981872 0.32011747128591 78.960 > 3 67 Se 0.37771006887519 0.61110834981872 0.32011747128591 78.960 > 3 68 Se 0.87771006887519 0.61110834981872 0.32011747128591 78.960 > 3 69 Se 0.37771006887519 0.11110834981872 0.82011747128591 78.960 > 3 70 Se 0.87771006887519 0.11110834981872 0.82011747128591 78.960 > 3 71 Se 0.37771006887519 0.61110834981872 0.82011747128591 78.960 > 3 72 Se 0.87771006887519 0.61110834981872 0.82011747128591 78.960 > 3 73 Se 0.12228993112481 0.38889165018128 0.32011747128591 78.960 > 4 74 Se 0.62228993112481 0.38889165018128 0.32011747128591 78.960 > 4 75 Se 0.12228993112481 0.88889165018128 0.32011747128591 78.960 > 4 76 Se 0.62228993112481 0.88889165018128 0.32011747128591 78.960 > 4 77 Se 0.12228993112481 0.38889165018128 0.82011747128591 78.960 > 4 78 Se 0.62228993112481 0.38889165018128 0.82011747128591 78.960 > 4 79 Se 0.12228993112481 0.88889165018128 0.82011747128591 78.960 > 4 80 Se 0.62228993112481 0.88889165018128 0.82011747128591 78.960 > 4 81 Se 0.13889165018128 0.12771006887519 0.42988252871409 78.960 > 5 82 Se 0.63889165018128 0.12771006887519 0.42988252871409 78.960 > 5 83 Se 0.13889165018128 0.62771006887519 0.42988252871409 78.960 > 5 84 Se 0.63889165018128 0.62771006887519 0.42988252871409 78.960 > 5 85 Se 0.13889165018128 0.12771006887519 0.92988252871409 78.960 > 5 86 Se 0.63889165018128 0.12771006887519 0.92988252871409 78.960 > 5 87 Se 0.13889165018128 0.62771006887519 0.92988252871409 78.960 > 5 88 Se 0.63889165018128 0.62771006887519 0.92988252871409 78.960 > 5 89 Se 0.36110834981872 0.37228993112481 0.42988252871409 78.960 > 6 90 Se 0.86110834981872 0.37228993112481 0.42988252871409 78.960 > 6 91 Se 0.36110834981872 0.87228993112481 0.42988252871409 78.960 > 6 92 Se 0.86110834981872 0.87228993112481 0.42988252871409 78.960 > 6 93 Se 0.36110834981872 0.37228993112481 0.92988252871409 78.960 > 6 94 Se 0.86110834981872 0.37228993112481 0.92988252871409 78.960 > 6 95 Se 0.36110834981872 0.87228993112481 0.92988252871409 78.960 > 6 96 Se 0.86110834981872 0.87228993112481 0.92988252871409 78.960 > 6 *97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 7 98 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 7 99 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 7 100 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 7 101 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 7 102 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 7 103 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 7 104 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 7 105 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 7 106 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 7 107 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 7 108 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 7 109 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 7 110 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 7 111 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 7 112 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1935110 0.0000002 0.0000000 -0.0000002 8.1935110 0.0000000 0.0000000 0.0000000 7.8342370 -------------------------- Born effective charges -------------------------- 1 Ga 2.4966970 -0.2160904 0.0000000 0.2160904 2.4966970 0.0000000 0.0000000 0.0000000 2.7414802 2 Ga 2.5806038 0.6464701 0.0000000 -0.6464701 2.5806038 0.0000000 0.0000000 0.0000000 2.7618657 3 Se -1.6710895 0.3559662 -0.3031471 0.4168816 -2.0421900 -0.5065717 -0.4547230 -0.5010188 -1.8834935 4 Se -1.6710895 0.3559662 0.3031471 0.4168816 -2.0421900 0.5065717 0.4547230 0.5010188 -1.8834935 5 Se -2.0421900 -0.4168816 -0.5065717 -0.3559662 -1.6710895 0.3031471 -0.5010188 0.4547230 -1.8834935 6 Se -2.0421900 -0.4168816 0.5065717 -0.3559662 -1.6710895 -0.3031471 0.5010188 -0.4547230 -1.8834935 7 Cd 2.3492582 -0.3085489 0.0000000 0.3085489 2.3492582 0.0000000 0.0000000 0.0000000 2.0306280 ---------------------------------------------------------------------------- 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: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.238 Solver_block: 200 / 240 - Time: 0.250 Solver_block: 240 / 240 - Time: 0.131 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.634 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 2 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (2, 2), data: True |-- (123, 119), data: True |-- (192, 188), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:45:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:45:28]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.861709175000001 2.861709175000001 5.380205760000000 b 2.861709175000001 -2.861709175000001 5.380205760000000 c 2.861709175000001 2.861709175000001 -5.380205760000000 Atomic positions (fractional): 1 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 3 Se 0.86245164220926 0.39565508032221 0.97763683738783 78.960 4 Se 0.41801824293438 0.88481480482144 0.02236316261217 78.960 5 Se 0.11518519517856 0.13754835779074 0.53320343811295 78.960 6 Se 0.60434491967779 0.58198175706562 0.46679656188705 78.960 7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.446836700000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.446836700000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.520823040000000 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 1 9 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 9 10 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 9 11 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 9 12 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 9 13 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 9 14 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 9 15 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 9 16 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 9 17 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 1 25 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 9 26 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 9 27 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 9 28 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 9 29 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 9 30 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 9 31 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 9 32 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 9 33 Se 0.12771006887519 0.36110834981872 0.07011747128591 78.960 > 33 34 Se 0.62771006887519 0.36110834981872 0.07011747128591 78.960 > 33 35 Se 0.12771006887519 0.86110834981872 0.07011747128591 78.960 > 33 36 Se 0.62771006887519 0.86110834981872 0.07011747128591 78.960 > 33 37 Se 0.12771006887519 0.36110834981872 0.57011747128591 78.960 > 33 38 Se 0.62771006887519 0.36110834981872 0.57011747128591 78.960 > 33 39 Se 0.12771006887519 0.86110834981872 0.57011747128591 78.960 > 33 40 Se 0.62771006887519 0.86110834981872 0.57011747128591 78.960 > 33 41 Se 0.37228993112481 0.13889165018128 0.07011747128591 78.960 > 41 42 Se 0.87228993112481 0.13889165018128 0.07011747128591 78.960 > 41 43 Se 0.37228993112481 0.63889165018128 0.07011747128591 78.960 > 41 44 Se 0.87228993112481 0.63889165018128 0.07011747128591 78.960 > 41 45 Se 0.37228993112481 0.13889165018128 0.57011747128591 78.960 > 41 46 Se 0.87228993112481 0.13889165018128 0.57011747128591 78.960 > 41 47 Se 0.37228993112481 0.63889165018128 0.57011747128591 78.960 > 41 48 Se 0.87228993112481 0.63889165018128 0.57011747128591 78.960 > 41 49 Se 0.38889165018128 0.37771006887519 0.17988252871409 78.960 > 49 50 Se 0.88889165018128 0.37771006887519 0.17988252871409 78.960 > 49 51 Se 0.38889165018128 0.87771006887519 0.17988252871409 78.960 > 49 52 Se 0.88889165018128 0.87771006887519 0.17988252871409 78.960 > 49 53 Se 0.38889165018128 0.37771006887519 0.67988252871409 78.960 > 49 54 Se 0.88889165018128 0.37771006887519 0.67988252871409 78.960 > 49 55 Se 0.38889165018128 0.87771006887519 0.67988252871409 78.960 > 49 56 Se 0.88889165018128 0.87771006887519 0.67988252871409 78.960 > 49 57 Se 0.11110834981872 0.12228993112481 0.17988252871409 78.960 > 57 58 Se 0.61110834981872 0.12228993112481 0.17988252871409 78.960 > 57 59 Se 0.11110834981872 0.62228993112481 0.17988252871409 78.960 > 57 60 Se 0.61110834981872 0.62228993112481 0.17988252871409 78.960 > 57 61 Se 0.11110834981872 0.12228993112481 0.67988252871409 78.960 > 57 62 Se 0.61110834981872 0.12228993112481 0.67988252871409 78.960 > 57 63 Se 0.11110834981872 0.62228993112481 0.67988252871409 78.960 > 57 64 Se 0.61110834981872 0.62228993112481 0.67988252871409 78.960 > 57 65 Se 0.37771006887519 0.11110834981872 0.32011747128591 78.960 > 33 66 Se 0.87771006887519 0.11110834981872 0.32011747128591 78.960 > 33 67 Se 0.37771006887519 0.61110834981872 0.32011747128591 78.960 > 33 68 Se 0.87771006887519 0.61110834981872 0.32011747128591 78.960 > 33 69 Se 0.37771006887519 0.11110834981872 0.82011747128591 78.960 > 33 70 Se 0.87771006887519 0.11110834981872 0.82011747128591 78.960 > 33 71 Se 0.37771006887519 0.61110834981872 0.82011747128591 78.960 > 33 72 Se 0.87771006887519 0.61110834981872 0.82011747128591 78.960 > 33 73 Se 0.12228993112481 0.38889165018128 0.32011747128591 78.960 > 41 74 Se 0.62228993112481 0.38889165018128 0.32011747128591 78.960 > 41 75 Se 0.12228993112481 0.88889165018128 0.32011747128591 78.960 > 41 76 Se 0.62228993112481 0.88889165018128 0.32011747128591 78.960 > 41 77 Se 0.12228993112481 0.38889165018128 0.82011747128591 78.960 > 41 78 Se 0.62228993112481 0.38889165018128 0.82011747128591 78.960 > 41 79 Se 0.12228993112481 0.88889165018128 0.82011747128591 78.960 > 41 80 Se 0.62228993112481 0.88889165018128 0.82011747128591 78.960 > 41 81 Se 0.13889165018128 0.12771006887519 0.42988252871409 78.960 > 49 82 Se 0.63889165018128 0.12771006887519 0.42988252871409 78.960 > 49 83 Se 0.13889165018128 0.62771006887519 0.42988252871409 78.960 > 49 84 Se 0.63889165018128 0.62771006887519 0.42988252871409 78.960 > 49 85 Se 0.13889165018128 0.12771006887519 0.92988252871409 78.960 > 49 86 Se 0.63889165018128 0.12771006887519 0.92988252871409 78.960 > 49 87 Se 0.13889165018128 0.62771006887519 0.92988252871409 78.960 > 49 88 Se 0.63889165018128 0.62771006887519 0.92988252871409 78.960 > 49 89 Se 0.36110834981872 0.37228993112481 0.42988252871409 78.960 > 57 90 Se 0.86110834981872 0.37228993112481 0.42988252871409 78.960 > 57 91 Se 0.36110834981872 0.87228993112481 0.42988252871409 78.960 > 57 92 Se 0.86110834981872 0.87228993112481 0.42988252871409 78.960 > 57 93 Se 0.36110834981872 0.37228993112481 0.92988252871409 78.960 > 57 94 Se 0.86110834981872 0.37228993112481 0.92988252871409 78.960 > 57 95 Se 0.36110834981872 0.87228993112481 0.92988252871409 78.960 > 57 96 Se 0.86110834981872 0.87228993112481 0.92988252871409 78.960 > 57 97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 97 98 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 97 99 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 97 100 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 97 102 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 97 103 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 97 104 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 97 105 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 97 106 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 97 107 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 97 108 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 97 109 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 97 110 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 97 111 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 97 112 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1935110 0.0000002 0.0000000 -0.0000002 8.1935110 0.0000000 0.0000000 0.0000000 7.8342370 -------------------------- Born effective charges -------------------------- 1 Ga 2.4966970 -0.2160904 0.0000000 0.2160904 2.4966970 0.0000000 0.0000000 0.0000000 2.7414802 2 Ga 2.5806038 0.6464701 0.0000000 -0.6464701 2.5806038 0.0000000 0.0000000 0.0000000 2.7618657 3 Se -1.6710895 0.3559662 -0.3031471 0.4168816 -2.0421900 -0.5065717 -0.4547230 -0.5010188 -1.8834935 4 Se -1.6710895 0.3559662 0.3031471 0.4168816 -2.0421900 0.5065717 0.4547230 0.5010188 -1.8834935 5 Se -2.0421900 -0.4168816 -0.5065717 -0.3559662 -1.6710895 0.3031471 -0.5010188 0.4547230 -1.8834935 6 Se -2.0421900 -0.4168816 0.5065717 -0.3559662 -1.6710895 -0.3031471 0.5010188 -0.4547230 -1.8834935 7 Cd 2.3492582 -0.3085489 0.0000000 0.3085489 2.3492582 0.0000000 0.0000000 0.0000000 2.0306280 ---------------------------------------------------------------------------- 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[ 9, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000008 (xy) -0.00000008 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:45:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:45:37]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.861709175000001 2.861709175000001 5.380205760000000 b 2.861709175000001 -2.861709175000001 5.380205760000000 c 2.861709175000001 2.861709175000001 -5.380205760000000 Atomic positions (fractional): 1 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 3 Se 0.86245164220926 0.39565508032221 0.97763683738783 78.960 4 Se 0.41801824293438 0.88481480482144 0.02236316261217 78.960 5 Se 0.11518519517856 0.13754835779074 0.53320343811295 78.960 6 Se 0.60434491967779 0.58198175706562 0.46679656188705 78.960 7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.446836700000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.446836700000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.520823040000000 Atomic positions (fractional): 1 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 1 2 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 1 3 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 1 4 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 1 5 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 1 6 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 1 7 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 1 8 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 1 9 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 9 10 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 9 11 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 9 12 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 9 13 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 9 14 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 9 15 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 9 16 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 9 17 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 1 18 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 1 19 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 1 20 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 1 21 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 1 22 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 1 23 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 1 24 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 1 25 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 9 26 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 9 27 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 9 28 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 9 29 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 9 30 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 9 31 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 9 32 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 9 33 Se 0.12771006887519 0.36110834981872 0.07011747128591 78.960 > 33 34 Se 0.62771006887519 0.36110834981872 0.07011747128591 78.960 > 33 35 Se 0.12771006887519 0.86110834981872 0.07011747128591 78.960 > 33 36 Se 0.62771006887519 0.86110834981872 0.07011747128591 78.960 > 33 37 Se 0.12771006887519 0.36110834981872 0.57011747128591 78.960 > 33 38 Se 0.62771006887519 0.36110834981872 0.57011747128591 78.960 > 33 39 Se 0.12771006887519 0.86110834981872 0.57011747128591 78.960 > 33 40 Se 0.62771006887519 0.86110834981872 0.57011747128591 78.960 > 33 41 Se 0.37228993112481 0.13889165018128 0.07011747128591 78.960 > 41 42 Se 0.87228993112481 0.13889165018128 0.07011747128591 78.960 > 41 43 Se 0.37228993112481 0.63889165018128 0.07011747128591 78.960 > 41 44 Se 0.87228993112481 0.63889165018128 0.07011747128591 78.960 > 41 45 Se 0.37228993112481 0.13889165018128 0.57011747128591 78.960 > 41 46 Se 0.87228993112481 0.13889165018128 0.57011747128591 78.960 > 41 47 Se 0.37228993112481 0.63889165018128 0.57011747128591 78.960 > 41 48 Se 0.87228993112481 0.63889165018128 0.57011747128591 78.960 > 41 49 Se 0.38889165018128 0.37771006887519 0.17988252871409 78.960 > 49 50 Se 0.88889165018128 0.37771006887519 0.17988252871409 78.960 > 49 51 Se 0.38889165018128 0.87771006887519 0.17988252871409 78.960 > 49 52 Se 0.88889165018128 0.87771006887519 0.17988252871409 78.960 > 49 53 Se 0.38889165018128 0.37771006887519 0.67988252871409 78.960 > 49 54 Se 0.88889165018128 0.37771006887519 0.67988252871409 78.960 > 49 55 Se 0.38889165018128 0.87771006887519 0.67988252871409 78.960 > 49 56 Se 0.88889165018128 0.87771006887519 0.67988252871409 78.960 > 49 57 Se 0.11110834981872 0.12228993112481 0.17988252871409 78.960 > 57 58 Se 0.61110834981872 0.12228993112481 0.17988252871409 78.960 > 57 59 Se 0.11110834981872 0.62228993112481 0.17988252871409 78.960 > 57 60 Se 0.61110834981872 0.62228993112481 0.17988252871409 78.960 > 57 61 Se 0.11110834981872 0.12228993112481 0.67988252871409 78.960 > 57 62 Se 0.61110834981872 0.12228993112481 0.67988252871409 78.960 > 57 63 Se 0.11110834981872 0.62228993112481 0.67988252871409 78.960 > 57 64 Se 0.61110834981872 0.62228993112481 0.67988252871409 78.960 > 57 65 Se 0.37771006887519 0.11110834981872 0.32011747128591 78.960 > 33 66 Se 0.87771006887519 0.11110834981872 0.32011747128591 78.960 > 33 67 Se 0.37771006887519 0.61110834981872 0.32011747128591 78.960 > 33 68 Se 0.87771006887519 0.61110834981872 0.32011747128591 78.960 > 33 69 Se 0.37771006887519 0.11110834981872 0.82011747128591 78.960 > 33 70 Se 0.87771006887519 0.11110834981872 0.82011747128591 78.960 > 33 71 Se 0.37771006887519 0.61110834981872 0.82011747128591 78.960 > 33 72 Se 0.87771006887519 0.61110834981872 0.82011747128591 78.960 > 33 73 Se 0.12228993112481 0.38889165018128 0.32011747128591 78.960 > 41 74 Se 0.62228993112481 0.38889165018128 0.32011747128591 78.960 > 41 75 Se 0.12228993112481 0.88889165018128 0.32011747128591 78.960 > 41 76 Se 0.62228993112481 0.88889165018128 0.32011747128591 78.960 > 41 77 Se 0.12228993112481 0.38889165018128 0.82011747128591 78.960 > 41 78 Se 0.62228993112481 0.38889165018128 0.82011747128591 78.960 > 41 79 Se 0.12228993112481 0.88889165018128 0.82011747128591 78.960 > 41 80 Se 0.62228993112481 0.88889165018128 0.82011747128591 78.960 > 41 81 Se 0.13889165018128 0.12771006887519 0.42988252871409 78.960 > 49 82 Se 0.63889165018128 0.12771006887519 0.42988252871409 78.960 > 49 83 Se 0.13889165018128 0.62771006887519 0.42988252871409 78.960 > 49 84 Se 0.63889165018128 0.62771006887519 0.42988252871409 78.960 > 49 85 Se 0.13889165018128 0.12771006887519 0.92988252871409 78.960 > 49 86 Se 0.63889165018128 0.12771006887519 0.92988252871409 78.960 > 49 87 Se 0.13889165018128 0.62771006887519 0.92988252871409 78.960 > 49 88 Se 0.63889165018128 0.62771006887519 0.92988252871409 78.960 > 49 89 Se 0.36110834981872 0.37228993112481 0.42988252871409 78.960 > 57 90 Se 0.86110834981872 0.37228993112481 0.42988252871409 78.960 > 57 91 Se 0.36110834981872 0.87228993112481 0.42988252871409 78.960 > 57 92 Se 0.86110834981872 0.87228993112481 0.42988252871409 78.960 > 57 93 Se 0.36110834981872 0.37228993112481 0.92988252871409 78.960 > 57 94 Se 0.86110834981872 0.37228993112481 0.92988252871409 78.960 > 57 95 Se 0.36110834981872 0.87228993112481 0.92988252871409 78.960 > 57 96 Se 0.86110834981872 0.87228993112481 0.92988252871409 78.960 > 57 97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 97 98 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 97 99 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 97 100 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 97 102 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 97 103 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 97 104 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 97 105 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 97 106 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 97 107 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 97 108 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 97 109 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 97 110 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 97 111 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 97 112 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.1935110 0.0000002 0.0000000 -0.0000002 8.1935110 0.0000000 0.0000000 0.0000000 7.8342370 -------------------------- Born effective charges -------------------------- 1 Ga 2.4966970 -0.2160904 0.0000000 0.2160904 2.4966970 0.0000000 0.0000000 0.0000000 2.7414802 2 Ga 2.5806038 0.6464701 0.0000000 -0.6464701 2.5806038 0.0000000 0.0000000 0.0000000 2.7618657 3 Se -1.6710895 0.3559662 -0.3031471 0.4168816 -2.0421900 -0.5065717 -0.4547230 -0.5010188 -1.8834935 4 Se -1.6710895 0.3559662 0.3031471 0.4168816 -2.0421900 0.5065717 0.4547230 0.5010188 -1.8834935 5 Se -2.0421900 -0.4168816 -0.5065717 -0.3559662 -1.6710895 0.3031471 -0.5010188 0.4547230 -1.8834935 6 Se -2.0421900 -0.4168816 0.5065717 -0.3559662 -1.6710895 -0.3031471 0.5010188 -0.4547230 -1.8834935 7 Cd 2.3492582 -0.3085489 0.0000000 0.3085489 2.3492582 0.0000000 0.0000000 0.0000000 2.0306280 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 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: 0.74, Number of G-points: 287, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 3.506 ( -0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 5.167 ( -0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.907 ( 0.000 -0.000 0.000) 0.000 6.907 ( 0.000 0.000 0.000) 0.000 7.341 ( 0.000 0.000 0.000) 0.000 7.341 ( 0.000 0.000 0.000) 0.000 7.643 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 10.788 12.590 0.000) 16.580 0.650 ( 15.647 16.762 0.000) 22.930 0.893 ( 21.491 20.400 0.000) 29.631 1.893 ( 0.575 -1.085 -0.000) 1.228 1.937 ( -0.887 -0.999 -0.000) 1.336 2.142 ( -0.934 0.219 0.000) 0.959 2.819 ( -3.004 -4.725 -0.000) 5.599 2.845 ( -3.214 -1.629 -0.000) 3.604 3.534 ( 0.927 1.438 0.000) 1.711 4.034 ( 1.183 0.962 0.000) 1.525 5.095 ( -5.569 -5.519 -0.000) 7.841 5.149 ( -1.583 -1.096 -0.000) 1.925 5.479 ( 1.887 1.844 0.000) 2.638 5.717 ( 1.704 0.893 0.000) 1.924 5.849 ( -0.585 -0.230 -0.000) 0.628 6.251 ( -0.391 -0.181 -0.000) 0.431 6.923 ( 0.472 1.040 0.000) 1.142 7.173 ( 1.665 0.135 -0.000) 1.670 7.374 ( 1.082 2.140 0.000) 2.398 7.611 ( -1.752 -1.240 -0.000) 2.147 7.841 ( -0.748 -1.545 -0.000) 1.717 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 6.989 9.493 0.000) 11.788 1.217 ( 12.386 12.010 0.000) 17.253 1.540 ( 12.762 9.521 0.000) 15.923 1.836 ( -6.031 -0.170 0.000) 6.033 1.893 ( 5.091 -5.418 -0.000) 7.434 2.111 ( -4.922 0.889 0.000) 5.001 2.629 ( -5.090 -5.716 -0.000) 7.654 2.744 ( -2.279 -1.724 -0.000) 2.858 3.573 ( 0.298 1.042 0.000) 1.084 4.128 ( 4.564 3.622 0.000) 5.827 4.936 ( -3.013 -0.877 0.000) 3.138 5.094 ( -1.748 -1.305 -0.000) 2.181 5.498 ( 1.315 -2.373 -0.000) 2.713 5.733 ( -1.100 -0.876 -0.000) 1.406 5.853 ( -0.027 1.609 0.000) 1.610 6.258 ( 0.825 0.912 0.000) 1.230 6.954 ( 0.236 1.054 0.000) 1.080 7.201 ( 1.585 -0.818 -0.000) 1.783 7.444 ( 0.466 2.042 0.000) 2.095 7.549 ( -2.090 -0.335 0.000) 2.116 7.786 ( -0.352 -2.387 -0.000) 2.413 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 1.220 5.966 0.000) 6.090 1.498 ( 5.848 -2.305 -0.000) 6.286 1.660 ( -1.659 -5.532 -0.000) 5.775 1.761 ( -2.033 -1.742 -0.000) 2.677 1.936 ( -2.610 0.013 0.000) 2.610 1.982 ( 0.287 1.355 0.000) 1.386 2.439 ( -5.793 -1.828 0.000) 6.074 2.738 ( 1.733 0.761 0.000) 1.893 3.603 ( 1.266 1.130 0.000) 1.697 4.353 ( 7.686 6.533 0.000) 10.088 4.946 ( 0.166 3.398 0.000) 3.402 5.042 ( -2.134 0.316 0.000) 2.157 5.442 ( 1.489 -6.817 -0.000) 6.978 5.646 ( -3.674 -1.951 -0.000) 4.160 5.905 ( 0.457 2.955 0.000) 2.990 6.320 ( 2.328 1.928 0.000) 3.023 6.965 ( -0.392 0.195 0.000) 0.438 7.202 ( 1.044 -1.414 -0.000) 1.758 7.407 ( -4.846 -0.392 0.000) 4.862 7.545 ( 0.783 -0.230 -0.000) 0.816 7.773 ( 1.798 0.170 -0.000) 1.806 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.745 2.224 0.000) 2.345 1.408 ( -6.351 -6.235 -0.000) 8.900 1.521 ( 4.271 -1.946 -0.000) 4.694 1.659 ( -2.696 -3.172 -0.000) 4.163 1.880 ( 0.127 0.118 0.000) 0.173 2.052 ( -1.101 0.904 0.000) 1.425 2.383 ( -0.339 1.268 0.000) 1.312 2.777 ( 0.548 0.444 0.000) 0.705 3.655 ( 1.131 0.846 0.000) 1.413 4.625 ( 6.305 5.062 0.000) 8.086 4.952 ( -1.996 -1.229 -0.000) 2.344 5.088 ( -1.012 6.564 0.000) 6.642 5.288 ( 0.015 -8.658 -0.000) 8.658 5.571 ( -1.273 -0.568 -0.000) 1.394 5.964 ( 0.401 1.569 0.000) 1.619 6.393 ( 1.320 0.991 0.000) 1.650 6.957 ( -0.146 -0.063 -0.000) 0.159 7.197 ( 0.611 -0.721 -0.000) 0.945 7.303 ( -3.259 -0.659 0.000) 3.325 7.548 ( 0.417 -0.480 -0.000) 0.636 7.827 ( 1.238 0.886 0.000) 1.522 ======================= Grid point 9 (6/126) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.046 17.948 -3.243) 18.239 0.930 ( 0.875 13.990 12.916) 19.061 1.362 ( -0.584 19.634 16.028) 25.352 1.819 ( -0.488 -2.524 1.005) 2.760 2.010 ( -1.644 1.435 -2.167) 3.075 2.136 ( 1.840 2.569 -0.034) 3.160 2.707 ( -0.223 -5.926 -2.192) 6.322 2.853 ( 0.129 -0.613 -1.339) 1.478 3.495 ( 0.433 -0.284 -2.656) 2.706 4.061 ( -0.291 1.004 1.606) 1.916 4.990 ( 1.117 -8.482 -2.355) 8.873 5.109 ( -0.266 -2.583 1.164) 2.845 5.500 ( -1.319 1.343 -5.588) 5.896 5.650 ( -0.032 1.100 -0.645) 1.276 5.873 ( 0.651 -2.099 3.658) 4.267 6.306 ( 0.159 -2.537 6.099) 6.607 6.980 ( 0.907 2.944 -0.095) 3.082 7.165 ( -1.841 1.894 -1.036) 2.837 7.422 ( 0.818 2.415 1.377) 2.898 7.556 ( 0.708 -0.519 -0.496) 1.008 7.850 ( -0.762 -2.490 -0.345) 2.627 ======================= Grid point 10 (7/126) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 5.011 11.953 -6.552) 14.523 1.178 ( 0.208 11.396 6.012) 12.887 1.624 ( 2.759 2.880 8.337) 9.242 1.785 ( -2.458 0.149 -1.198) 2.738 1.999 ( -2.997 3.011 1.987) 4.690 2.238 ( -0.080 3.617 2.279) 4.275 2.595 ( -0.991 -3.225 -0.069) 3.374 2.796 ( -4.331 -0.338 -1.063) 4.472 3.513 ( 2.847 -1.662 -1.925) 3.817 4.125 ( 3.134 3.934 1.032) 5.134 4.866 ( 2.466 -6.238 -3.289) 7.470 5.060 ( 0.057 -1.817 0.923) 2.039 5.427 ( -2.322 -3.391 -2.644) 4.887 5.689 ( 0.104 0.697 -0.626) 0.943 5.883 ( 1.998 0.058 1.821) 2.704 6.294 ( 0.700 0.367 2.926) 3.031 7.030 ( -1.479 2.399 0.344) 2.839 7.173 ( -0.442 1.105 -0.739) 1.401 7.479 ( 0.398 1.331 0.410) 1.449 7.550 ( 1.459 -1.290 1.627) 2.538 7.775 ( -2.899 -1.177 -1.583) 3.507 ======================= Grid point 11 (8/126) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 0.279 -1.557 0.469) 1.650 1.382 ( 2.573 6.297 -0.719) 6.840 1.666 ( -3.218 -1.076 2.010) 3.943 1.788 ( -3.463 5.463 -1.156) 6.571 1.941 ( -0.874 -0.211 -0.254) 0.935 2.172 ( -7.874 -0.192 4.027) 8.846 2.533 ( -3.948 -1.331 0.717) 4.228 2.734 ( -1.795 0.935 -1.860) 2.748 3.550 ( 4.733 -1.583 0.475) 5.013 4.344 ( 7.203 7.198 1.228) 10.257 4.849 ( 6.212 -5.424 -4.179) 9.246 5.061 ( 0.175 2.074 -0.561) 2.156 5.301 ( -1.521 -5.608 0.968) 5.890 5.659 ( -2.655 -0.719 -0.712) 2.842 5.938 ( 2.235 0.991 1.024) 2.651 6.341 ( 1.290 2.193 0.917) 2.704 7.019 ( -2.002 0.401 0.456) 2.092 7.182 ( -0.775 0.913 -0.217) 1.217 7.484 ( -2.597 0.778 -1.233) 2.978 7.542 ( -0.578 -0.809 0.832) 1.297 7.736 ( 1.275 -0.007 -0.058) 1.276 ======================= Grid point 12 (9/126) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 1.790 -2.877 0.608) 3.443 1.421 ( -4.099 -4.475 -0.366) 6.080 1.580 ( -1.842 6.381 0.699) 6.679 1.761 ( -4.795 4.222 2.959) 7.041 1.995 ( -3.295 1.491 0.618) 3.669 2.080 ( -1.904 2.919 1.151) 3.670 2.413 ( -3.788 -1.335 -1.058) 4.153 2.717 ( -0.978 -0.013 -4.048) 4.165 3.619 ( 4.647 -1.819 2.128) 5.425 4.615 ( 6.777 4.694 1.867) 8.453 4.851 ( 6.156 -7.145 -3.896) 10.204 5.061 ( -3.166 -4.080 -1.418) 5.356 5.226 ( 1.145 2.904 1.488) 3.458 5.594 ( -2.608 0.101 -0.417) 2.643 5.986 ( 1.072 -0.036 1.154) 1.576 6.405 ( 0.581 1.813 -0.019) 1.904 6.992 ( -0.992 0.467 0.114) 1.102 7.175 ( -1.007 -0.005 0.057) 1.009 7.400 ( -5.447 1.112 -1.106) 5.668 7.546 ( 0.155 1.037 -0.028) 1.049 7.786 ( 2.896 -0.626 0.263) 2.975 ======================= Grid point 13 (10/126) ======================= q-point: ( 0.21 -0.01 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.629 -1.645 2.274) 2.876 1.437 ( 5.594 6.476 0.816) 8.596 1.671 ( -0.650 2.198 -2.824) 3.637 1.746 ( -5.912 5.200 1.143) 7.956 1.987 ( -2.381 3.246 -0.268) 4.034 2.064 ( -3.623 2.236 2.558) 4.966 2.366 ( -0.230 0.732 1.097) 1.339 2.717 ( 0.452 0.779 -4.034) 4.133 3.629 ( 1.921 -3.824 1.856) 4.665 4.657 ( -3.947 -6.151 2.877) 7.854 4.800 ( 4.645 -8.049 -5.117) 10.609 4.963 ( 1.450 0.057 1.490) 2.080 5.367 ( 3.138 5.096 -2.118) 6.349 5.575 ( -0.966 1.534 0.038) 1.814 5.962 ( -0.978 -2.429 1.730) 3.139 6.415 ( -1.605 -0.045 -0.134) 1.612 7.002 ( -1.120 2.027 0.049) 2.316 7.163 ( 1.729 -0.619 0.073) 1.838 7.363 ( -3.165 3.349 -0.103) 4.609 7.570 ( -0.463 1.364 -0.643) 1.578 7.797 ( 1.049 -1.973 -0.013) 2.235 ======================= Grid point 14 (11/126) ======================= q-point: ( 0.21 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -2.083 1.085 3.260) 4.018 1.514 ( -7.807 -5.923 -7.733) 12.483 1.727 ( 1.778 3.444 2.755) 4.755 1.784 ( 3.129 4.297 0.262) 5.321 1.978 ( -5.804 4.675 2.154) 7.758 2.087 ( -0.935 4.343 -0.246) 4.449 2.459 ( 3.447 4.806 4.583) 7.482 2.750 ( -0.070 1.742 -1.924) 2.596 3.561 ( 0.455 -4.632 0.170) 4.657 4.380 ( -7.620 -7.339 1.815) 10.735 4.750 ( 4.964 -5.913 -4.661) 9.018 5.016 ( 2.334 0.255 2.329) 3.308 5.499 ( 2.853 1.550 -4.953) 5.922 5.610 ( 0.085 2.569 1.112) 2.801 5.885 ( -0.586 -2.858 2.413) 3.786 6.352 ( -2.662 -1.367 0.677) 3.068 7.012 ( -1.936 2.063 0.126) 2.832 7.217 ( 2.232 0.715 -0.237) 2.356 7.393 ( -0.009 2.902 1.117) 3.110 7.557 ( -1.425 -1.225 -0.366) 1.914 7.785 ( 0.222 0.359 -0.811) 0.915 ======================= Grid point 15 (12/126) ======================= q-point: ( 0.21 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -9.883 -0.560 0.839) 9.934 1.165 ( -14.191 -4.183 -2.513) 15.006 1.676 ( -2.275 -4.733 8.645) 10.115 1.856 ( -5.915 1.216 1.533) 6.231 2.004 ( 0.839 2.276 -0.635) 2.507 2.141 ( -1.989 3.174 2.127) 4.308 2.604 ( 3.731 1.739 -0.228) 4.123 2.796 ( -0.060 3.826 -0.097) 3.827 3.502 ( 1.193 -2.796 -1.862) 3.565 4.146 ( -4.489 -3.745 0.959) 5.924 4.805 ( 7.510 -0.429 -3.365) 8.240 5.063 ( 2.530 -0.140 1.884) 3.158 5.532 ( 0.238 -0.761 -5.804) 5.859 5.653 ( 0.498 0.874 1.172) 1.545 5.850 ( 0.860 -1.137 2.431) 2.818 6.293 ( -0.649 -0.770 2.749) 2.927 7.005 ( -2.606 1.781 -0.271) 3.168 7.231 ( -1.073 -0.706 -0.066) 1.286 7.455 ( -0.553 1.190 1.228) 1.797 7.505 ( 1.378 -0.852 0.683) 1.759 7.816 ( 0.523 1.448 -1.508) 2.155 ======================= Grid point 17 (13/126) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -11.420 11.052 3.244) 16.220 0.650 ( -8.501 8.650 14.241) 18.705 1.183 ( -16.946 16.687 19.213) 30.574 1.892 ( 0.585 -0.232 -0.117) 0.640 1.930 ( 0.734 0.350 -0.574) 0.995 2.125 ( -0.985 0.078 -1.541) 1.831 2.796 ( 3.446 -3.069 -2.634) 5.314 2.829 ( 1.894 -2.244 -1.785) 3.436 3.508 ( -0.906 0.548 -3.243) 3.412 4.058 ( -0.437 0.594 2.325) 2.439 5.077 ( 4.543 -5.231 -1.338) 7.057 5.148 ( 1.169 -1.125 -0.213) 1.637 5.455 ( -2.231 2.681 -2.086) 4.064 5.653 ( 0.120 0.504 -5.971) 5.993 5.915 ( 1.590 -2.041 5.646) 6.210 6.358 ( 3.119 -3.312 8.691) 9.810 6.927 ( -1.169 0.360 0.314) 1.263 7.150 ( -1.122 2.900 -2.316) 3.877 7.396 ( -1.962 0.914 2.324) 3.176 7.541 ( -2.695 2.372 -3.824) 5.244 7.881 ( 3.944 -3.387 2.180) 5.637 ======================= Grid point 18 (14/126) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.085 4.257 -2.458) 4.917 1.492 ( 1.663 4.947 6.090) 8.020 1.725 ( -2.232 0.351 0.702) 2.366 1.931 ( -0.719 1.119 3.471) 3.716 2.089 ( -2.309 -0.347 -0.953) 2.522 2.293 ( 4.373 3.531 1.637) 5.854 2.556 ( -0.394 -0.441 -1.088) 1.238 2.826 ( -0.453 0.029 -0.780) 0.902 3.389 ( 0.082 -1.691 -1.930) 2.567 4.234 ( -0.785 5.932 2.393) 6.445 4.576 ( 1.420 -7.685 -3.703) 8.649 5.071 ( 0.010 -0.691 1.593) 1.737 5.382 ( -1.493 -0.895 -2.330) 2.909 5.707 ( 0.290 0.106 0.700) 0.765 5.868 ( 0.602 -0.057 0.564) 0.827 6.330 ( 0.015 0.174 1.130) 1.143 7.062 ( 0.478 0.867 -0.170) 1.004 7.220 ( -1.050 0.776 -0.311) 1.342 7.493 ( 0.006 -0.153 0.516) 0.538 7.532 ( 1.333 -0.246 1.618) 2.111 7.767 ( -0.861 -0.353 -1.674) 1.915 ======================= Grid point 19 (15/126) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 1.061 -3.953 -1.570) 4.384 1.485 ( -4.345 0.223 -1.911) 4.752 1.755 ( 1.418 -0.426 2.882) 3.240 1.918 ( -5.024 -0.463 -1.499) 5.263 2.036 ( -2.145 4.375 2.705) 5.574 2.301 ( -3.441 -1.302 -4.193) 5.578 2.540 ( -1.079 -0.964 1.098) 1.817 2.793 ( -2.703 0.339 -0.363) 2.748 3.407 ( 5.376 -2.028 1.673) 5.984 4.344 ( 5.324 -1.661 -2.269) 6.021 4.560 ( 3.043 2.728 -0.711) 4.148 5.097 ( 0.494 2.072 -0.525) 2.194 5.309 ( -1.451 -2.736 4.541) 5.497 5.698 ( -2.159 0.584 -0.761) 2.362 5.900 ( 2.520 0.160 -0.387) 2.555 6.363 ( 0.633 2.234 -1.385) 2.703 7.036 ( -1.247 -1.847 0.352) 2.256 7.228 ( -0.241 0.681 0.017) 0.723 7.510 ( -0.208 1.008 -0.940) 1.394 7.537 ( -0.509 0.573 -1.018) 1.274 7.742 ( -0.801 -0.038 0.665) 1.042 ======================= Grid point 20 (16/126) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 2.142 -3.718 -2.546) 4.989 1.360 ( -2.418 -4.305 -5.335) 7.269 1.725 ( -2.353 1.581 1.116) 3.047 1.875 ( 0.016 0.934 -0.241) 0.964 2.014 ( -4.248 -1.937 -4.427) 6.434 2.266 ( -2.443 4.211 -2.090) 5.298 2.502 ( -1.819 1.328 6.846) 7.207 2.743 ( -3.331 0.800 -1.836) 3.887 3.483 ( 6.647 -3.458 2.990) 8.068 4.365 ( 7.507 -7.996 -5.373) 12.213 4.728 ( 1.841 6.556 1.521) 6.978 5.080 ( -3.377 -1.839 0.497) 3.878 5.293 ( 1.738 1.062 4.926) 5.331 5.655 ( -2.875 0.868 -0.987) 3.161 5.955 ( 2.169 -0.124 -0.245) 2.186 6.421 ( -0.090 2.440 -2.427) 3.443 6.987 ( 0.153 -1.108 -0.199) 1.136 7.209 ( -1.358 -1.337 0.552) 1.984 7.493 ( -3.272 2.314 -2.338) 4.640 7.562 ( 0.402 1.277 -1.002) 1.672 7.744 ( 0.410 -0.001 0.889) 0.978 ======================= Grid point 21 (17/126) ======================= q-point: (-0.58 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 4.647 -1.634 -2.649) 5.593 1.412 ( 7.620 4.965 -4.472) 10.135 1.676 ( -5.375 -0.749 -1.793) 5.716 1.908 ( -0.528 2.610 -1.640) 3.127 1.944 ( 0.920 0.628 -4.172) 4.318 2.292 ( -3.541 3.946 1.505) 5.511 2.531 ( -0.652 3.123 6.883) 7.586 2.708 ( -1.642 1.376 -2.027) 2.949 3.498 ( 3.877 -5.728 2.345) 7.304 4.343 ( 6.638 -8.016 -5.547) 11.794 4.772 ( -5.076 -1.500 3.158) 6.164 5.007 ( -0.713 1.562 1.969) 2.612 5.344 ( 1.721 0.014 0.862) 1.924 5.650 ( -0.992 2.632 -0.261) 2.825 5.950 ( -0.496 -2.097 0.390) 2.189 6.430 ( -2.101 0.492 -2.633) 3.405 7.020 ( 2.202 1.618 -0.702) 2.822 7.149 ( -0.421 -1.637 1.135) 2.036 7.487 ( -2.673 2.751 -1.027) 3.971 7.597 ( -0.895 1.923 -1.033) 2.359 7.735 ( 0.474 -1.303 -0.350) 1.430 ======================= Grid point 22 (18/126) ======================= q-point: (-0.58 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 3.353 -1.647 -2.177) 4.324 1.530 ( -4.913 1.772 -1.912) 5.562 1.712 ( 6.918 2.044 0.075) 7.214 1.912 ( -3.275 2.922 1.751) 4.725 2.047 ( 2.753 3.344 -4.418) 6.187 2.287 ( -4.027 3.522 2.306) 5.825 2.558 ( -0.367 0.717 1.653) 1.839 2.763 ( 2.000 3.163 -0.010) 3.742 3.427 ( 1.180 -5.601 0.516) 5.747 4.326 ( 3.964 -4.802 -3.375) 7.082 4.572 ( -5.983 -3.563 1.958) 7.233 5.049 ( 0.340 1.439 2.083) 2.554 5.372 ( 2.258 -0.905 -1.359) 2.787 5.691 ( -0.671 2.352 0.107) 2.448 5.886 ( -0.756 -1.981 1.057) 2.370 6.372 ( -2.582 -0.933 -1.749) 3.255 7.065 ( -0.215 0.486 -0.365) 0.645 7.181 ( 3.002 1.411 0.821) 3.417 7.491 ( -1.302 1.544 0.247) 2.035 7.561 ( -2.793 -0.831 -0.094) 2.915 7.750 ( 1.283 0.545 -1.434) 2.000 ======================= Grid point 24 (19/126) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -9.747 3.839 -1.044) 10.528 1.347 ( -9.205 -2.802 10.052) 13.915 1.706 ( 1.464 -1.679 -0.856) 2.386 1.808 ( -2.982 -2.207 5.492) 6.627 2.024 ( -0.841 -3.559 0.090) 3.659 2.296 ( -3.072 2.420 3.348) 5.148 2.590 ( 1.882 1.572 -0.581) 2.520 2.766 ( 0.193 -4.360 -2.008) 4.804 3.461 ( 0.163 3.622 -3.577) 5.093 4.159 ( -4.155 3.148 2.740) 5.889 4.795 ( 8.004 2.557 -3.880) 9.255 5.072 ( 1.134 -1.784 0.146) 2.119 5.369 ( 0.442 -0.288 -3.095) 3.140 5.687 ( -0.989 -1.323 0.337) 1.686 5.908 ( 1.008 1.960 0.719) 2.318 6.363 ( 2.172 0.559 4.109) 4.681 7.037 ( -2.352 -0.880 0.393) 2.541 7.155 ( -1.488 -0.439 -1.116) 1.911 7.492 ( -0.331 0.065 0.991) 1.047 7.590 ( 1.346 0.581 2.393) 2.806 7.742 ( 1.194 -1.918 -1.585) 2.760 ======================= Grid point 25 (20/126) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -7.704 7.421 -0.407) 10.705 1.142 ( -6.074 3.687 9.331) 11.728 1.736 ( 1.315 1.822 2.839) 3.620 1.811 ( 3.026 0.474 2.551) 3.986 1.947 ( -0.777 -1.107 -0.121) 1.358 2.266 ( -2.865 0.207 5.393) 6.110 2.640 ( 0.285 -1.363 -3.345) 3.624 2.718 ( 3.399 -1.742 0.940) 3.933 3.495 ( -2.936 2.364 -4.226) 5.663 4.164 ( -3.607 4.368 2.534) 6.205 4.879 ( 1.741 -4.828 -1.888) 5.469 5.081 ( 2.459 -0.311 -1.305) 2.801 5.393 ( 0.601 0.901 -5.394) 5.502 5.650 ( -0.138 -0.307 0.436) 0.551 5.940 ( -0.443 -0.158 1.528) 1.599 6.394 ( 1.265 -1.641 4.783) 5.213 6.967 ( -1.567 0.007 0.532) 1.655 7.182 ( 0.606 2.628 -1.013) 2.881 7.484 ( 0.033 -0.678 2.293) 2.391 7.564 ( -1.242 -1.273 1.078) 2.080 7.768 ( 2.834 -1.018 -0.709) 3.093 ======================= Grid point 26 (21/126) ======================= q-point: ( 0.42 -0.02 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -3.807 9.924 -2.185) 10.852 1.288 ( 4.194 8.078 9.009) 12.806 1.771 ( -0.908 -0.152 0.927) 1.306 1.893 ( 2.115 3.167 1.241) 4.005 2.018 ( 3.851 4.175 3.658) 6.756 2.199 ( -1.235 -1.389 3.676) 4.119 2.588 ( -0.733 -1.722 -1.642) 2.490 2.790 ( 3.398 0.372 -0.606) 3.472 3.448 ( -3.540 -0.055 -3.878) 5.251 4.179 ( -3.843 4.954 2.713) 6.832 4.742 ( -0.437 -8.824 -2.905) 9.301 5.100 ( 0.484 -1.414 1.837) 2.368 5.404 ( -0.705 0.410 -7.547) 7.591 5.678 ( 1.894 0.565 1.468) 2.463 5.892 ( -1.739 -1.244 1.752) 2.764 6.356 ( -0.448 -2.029 3.770) 4.305 7.000 ( 1.368 2.453 -0.293) 2.824 7.226 ( -0.810 1.407 -0.498) 1.698 7.484 ( 0.217 0.932 1.679) 1.933 7.532 ( 0.900 -2.181 2.292) 3.289 7.781 ( 0.777 -1.004 -2.031) 2.395 ======================= Grid point 27 (22/126) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.221 -10.181 -0.350) 10.190 1.362 ( -2.052 -7.975 -10.274) 13.166 1.737 ( 1.846 0.719 -1.591) 2.541 1.876 ( 3.687 -4.545 -3.828) 6.993 2.069 ( 0.079 -3.110 -2.666) 4.097 2.213 ( -3.960 -4.247 -1.991) 6.139 2.578 ( 0.135 2.291 1.842) 2.943 2.819 ( 0.700 -0.477 2.260) 2.413 3.417 ( -0.513 0.846 4.110) 4.227 4.135 ( 0.605 -3.626 -2.555) 4.477 4.753 ( -1.486 9.870 3.287) 10.508 5.098 ( 0.704 1.812 -1.771) 2.629 5.384 ( 1.096 -0.425 5.897) 6.013 5.700 ( -0.157 -1.263 -1.232) 1.771 5.880 ( -0.576 1.568 -1.177) 2.043 6.354 ( -0.234 2.537 -4.184) 4.898 7.029 ( -1.367 -2.397 0.376) 2.785 7.190 ( 2.512 -2.111 0.733) 3.362 7.484 ( -0.352 -1.101 -1.178) 1.650 7.564 ( -1.765 2.168 -3.144) 4.207 7.778 ( 1.194 1.305 2.302) 2.903 ======================= Grid point 28 (23/126) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 4.399 -6.933 -6.849) 10.693 1.111 ( -3.041 -9.879 -12.217) 16.003 1.717 ( 3.517 -7.937 -7.997) 11.803 1.848 ( -0.225 1.085 -1.321) 1.724 1.959 ( -2.119 -2.145 -0.008) 3.016 2.179 ( 4.870 -3.584 -3.304) 6.891 2.646 ( -0.281 4.085 3.582) 5.440 2.781 ( -2.722 -0.449 2.018) 3.418 3.439 ( 2.431 -1.051 5.430) 6.041 4.115 ( 1.579 -1.644 -2.174) 3.149 4.915 ( -1.889 8.697 1.533) 9.031 5.121 ( -1.500 0.870 -0.252) 1.752 5.391 ( 0.679 -0.847 7.603) 7.680 5.648 ( 0.089 -2.550 -0.991) 2.737 5.933 ( 0.142 2.859 -2.109) 3.556 6.416 ( -0.908 4.034 -5.773) 7.101 6.955 ( -0.438 -1.925 -0.012) 1.975 7.179 ( 1.169 -3.354 1.413) 3.823 7.467 ( 1.233 -0.617 -2.989) 3.292 7.556 ( -0.449 -0.382 -1.538) 1.647 7.822 ( -2.233 3.443 0.772) 4.176 ======================= Grid point 29 (24/126) ======================= q-point: (-0.37 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 7.063 -4.262 -7.123) 10.899 1.136 ( 11.823 3.069 -12.849) 17.728 1.673 ( 5.104 -3.749 -7.753) 10.011 1.825 ( -3.531 0.925 0.596) 3.699 1.977 ( 3.407 1.660 -1.584) 4.107 2.200 ( 5.975 -5.208 -3.466) 8.651 2.651 ( -4.006 0.145 3.597) 5.386 2.772 ( -0.211 2.978 2.280) 3.757 3.447 ( 1.529 -2.395 5.443) 6.140 4.109 ( 1.095 -1.479 -2.249) 2.906 4.943 ( -7.135 1.487 1.857) 7.522 5.104 ( -1.891 1.973 0.588) 2.795 5.374 ( -0.071 -0.741 5.846) 5.893 5.649 ( 2.763 -0.231 -0.629) 2.844 5.940 ( -2.344 -0.116 -1.761) 2.934 6.421 ( -3.786 0.934 -5.847) 7.028 6.980 ( 3.057 0.952 -0.401) 3.226 7.133 ( 1.107 -1.764 1.649) 2.657 7.480 ( 0.861 -0.895 -2.598) 2.879 7.578 ( 2.438 0.013 -1.481) 2.853 7.805 ( -4.862 2.411 0.498) 5.450 ======================= Grid point 31 (25/126) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 4.041 2.997 3.134) 5.928 1.424 ( 6.029 -3.815 -3.808) 8.087 1.783 ( 0.823 2.577 -0.921) 2.857 1.893 ( -2.388 -5.031 -1.047) 5.667 2.077 ( 0.225 -3.192 1.344) 3.471 2.200 ( 3.488 -4.103 -4.662) 7.123 2.565 ( -0.921 -0.229 0.434) 1.043 2.790 ( -0.602 -3.740 0.128) 3.790 3.442 ( -0.507 5.032 1.925) 5.412 4.295 ( 6.045 5.292 -2.593) 8.442 4.587 ( -6.433 2.449 3.277) 7.624 5.069 ( -1.543 -0.264 -2.285) 2.770 5.403 ( -0.733 0.459 5.103) 5.176 5.681 ( 0.201 -2.198 -1.018) 2.431 5.880 ( -0.126 1.830 -1.676) 2.485 6.341 ( 0.469 1.030 -0.927) 1.463 7.043 ( 1.862 -1.352 0.365) 2.330 7.228 ( -1.322 -0.274 -0.032) 1.351 7.481 ( -0.596 -2.197 -2.040) 3.056 7.523 ( 1.295 1.209 -0.358) 1.807 7.768 ( -0.618 -0.499 1.956) 2.112 ======================= Grid point 32 (26/126) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -4.273 2.053 -1.532) 4.982 1.520 ( 3.006 0.120 6.951) 7.574 1.620 ( -5.994 -5.534 -2.156) 8.437 1.852 ( 4.382 -3.647 -1.016) 5.791 1.980 ( -1.870 -3.231 5.238) 6.432 2.213 ( 4.696 -3.802 -3.559) 7.013 2.508 ( 0.631 -4.275 -4.758) 6.427 2.696 ( -0.201 -3.628 2.551) 4.439 3.551 ( -1.504 6.559 -0.712) 6.767 4.464 ( -4.635 9.091 4.339) 11.088 4.662 ( 5.203 5.376 -3.169) 8.125 5.019 ( -1.713 -1.683 -1.949) 3.094 5.374 ( -1.342 -0.942 2.669) 3.133 5.634 ( 0.622 -3.296 -0.550) 3.399 5.937 ( 0.673 2.965 -1.295) 3.305 6.392 ( 1.774 1.033 1.271) 2.414 7.039 ( 0.468 -1.947 0.436) 2.049 7.166 ( -2.209 -0.272 -0.640) 2.316 7.439 ( 1.943 -3.587 -0.800) 4.157 7.571 ( 1.361 -0.155 0.794) 1.583 7.754 ( -1.017 1.315 0.945) 1.912 ======================= Grid point 33 (27/126) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -5.326 4.254 -2.115) 7.137 1.364 ( -2.767 0.315 1.520) 3.172 1.668 ( 3.525 -2.362 1.764) 4.595 1.851 ( 3.269 -2.801 0.812) 4.381 1.951 ( 1.910 0.622 4.882) 5.279 2.203 ( 3.142 -4.523 -0.134) 5.509 2.460 ( 2.736 -3.526 -6.923) 8.236 2.670 ( 3.492 -2.416 3.483) 5.492 3.598 ( -4.845 4.320 -1.919) 6.769 4.522 ( -8.221 9.829 6.194) 14.232 4.772 ( -2.178 -1.639 -3.127) 4.148 5.010 ( 3.424 1.724 -1.474) 4.107 5.319 ( -0.707 -2.561 -1.589) 3.095 5.604 ( 2.073 -1.828 0.278) 2.777 5.985 ( -0.895 1.411 -0.236) 1.687 6.417 ( 0.295 -0.770 1.620) 1.817 6.997 ( -0.666 -0.661 0.553) 1.089 7.176 ( 1.569 0.843 -0.738) 1.928 7.421 ( 3.640 -3.352 1.136) 5.077 7.565 ( 0.243 -1.345 0.614) 1.498 7.767 ( -1.701 1.717 -0.126) 2.420 ======================= Grid point 34 (28/126) ======================= q-point: ( 0.63 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -2.843 5.659 -1.944) 6.624 1.421 ( 1.743 1.077 3.226) 3.822 1.708 ( 6.242 -0.295 -2.539) 6.745 1.849 ( 1.669 -1.784 1.065) 2.665 1.987 ( 2.707 -4.393 0.234) 5.165 2.217 ( 4.714 -0.267 1.981) 5.120 2.499 ( 3.209 1.352 -2.751) 4.438 2.716 ( 4.708 -1.661 2.097) 5.415 3.536 ( -7.112 1.960 -1.631) 7.555 4.480 ( -8.409 0.310 1.166) 8.495 4.645 ( -5.473 1.236 2.219) 6.034 5.087 ( 1.499 -1.370 1.267) 2.394 5.290 ( 0.679 1.179 -5.169) 5.345 5.643 ( 3.273 -0.215 0.738) 3.362 5.954 ( -2.817 -0.167 0.460) 2.859 6.382 ( -1.170 -1.495 0.739) 2.038 7.013 ( 1.119 1.399 -0.146) 1.797 7.208 ( 1.620 -1.323 -0.158) 2.097 7.462 ( 3.983 -0.786 2.211) 4.623 7.546 ( -0.464 -0.144 -0.141) 0.506 7.746 ( -1.523 -0.003 -0.871) 1.755 ======================= Grid point 35 (29/126) ======================= q-point: (-0.37 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -3.001 -3.338 2.146) 4.975 1.462 ( 3.537 -2.418 -5.330) 6.838 1.713 ( 0.239 -3.194 -0.223) 3.210 1.889 ( 3.080 -4.064 -3.842) 6.385 2.007 ( 5.224 1.722 0.431) 5.517 2.318 ( 2.098 0.245 0.048) 2.113 2.566 ( -0.867 1.268 -0.126) 1.541 2.775 ( 4.287 -1.081 1.180) 4.576 3.443 ( -4.923 1.553 1.090) 5.276 4.267 ( -4.077 -6.466 -2.626) 8.082 4.639 ( -4.811 7.646 4.755) 10.209 5.067 ( 0.525 -0.700 -0.177) 0.893 5.352 ( 1.402 1.504 -0.656) 2.158 5.693 ( 1.650 -0.001 0.067) 1.651 5.899 ( -2.353 0.056 0.134) 2.358 6.341 ( -0.980 0.008 -1.413) 1.720 7.058 ( 0.903 0.186 -0.372) 0.994 7.195 ( 1.288 -2.348 0.625) 2.750 7.494 ( 0.366 -0.181 0.106) 0.422 7.554 ( -0.827 1.659 -0.804) 2.020 7.739 ( 1.443 -0.269 0.411) 1.525 ======================= Grid point 36 (30/126) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -0.388 -9.780 -11.384) 15.013 0.646 ( 0.836 -14.779 -17.383) 22.831 0.934 ( -0.632 -22.846 -22.780) 32.269 1.874 ( 0.348 2.301 -0.303) 2.346 1.952 ( 0.132 -3.956 1.622) 4.277 2.120 ( -0.247 0.385 2.236) 2.282 2.817 ( 0.059 4.655 2.927) 5.499 2.863 ( -0.049 0.324 2.649) 2.670 3.501 ( -0.131 0.904 3.244) 3.370 4.053 ( 0.038 0.112 -2.926) 2.928 5.132 ( -0.114 5.184 2.036) 5.570 5.153 ( -0.112 1.869 -0.046) 1.873 5.424 ( 0.083 -5.824 1.505) 6.016 5.654 ( 0.296 1.436 6.971) 7.124 5.939 ( -0.136 4.984 -7.327) 8.862 6.402 ( -0.084 9.060 -10.870) 14.151 6.930 ( -0.479 -1.995 -0.167) 2.058 7.115 ( 0.895 -4.373 3.816) 5.873 7.382 ( -0.552 -1.572 -2.240) 2.792 7.500 ( 0.023 -7.073 4.536) 8.402 7.929 ( 0.171 5.666 -2.554) 6.218 ======================= Grid point 38 (31/126) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 15.736 8.579 4.343) 18.441 0.892 ( 13.801 1.122 -8.626) 16.314 1.497 ( 14.816 9.744 -13.806) 22.474 1.834 ( -3.190 0.496 -0.432) 3.258 1.989 ( 3.130 -3.520 2.078) 5.148 2.123 ( -0.048 0.843 -2.407) 2.551 2.698 ( -5.715 -1.269 1.950) 6.170 2.803 ( -0.787 -4.301 0.434) 4.394 3.515 ( -0.070 2.074 2.649) 3.365 4.082 ( 2.124 1.908 -1.241) 3.113 4.950 ( -7.304 -2.326 1.931) 7.905 5.112 ( -2.352 -0.218 -0.584) 2.433 5.506 ( 2.314 -0.590 3.714) 4.415 5.663 ( 0.025 0.792 2.955) 3.059 5.876 ( -1.761 0.895 -3.469) 3.992 6.305 ( -1.860 0.005 -5.576) 5.877 6.955 ( 2.300 -0.954 0.018) 2.490 7.199 ( 2.126 0.850 0.643) 2.378 7.423 ( 1.834 1.086 -1.584) 2.655 7.548 ( -1.625 -0.105 0.500) 1.704 7.832 ( -1.492 -2.280 0.285) 2.740 ======================= Grid point 39 (32/126) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 6.302 1.531 -5.210) 8.319 1.323 ( 11.762 9.316 9.807) 17.926 1.732 ( -0.422 -0.824 -1.420) 1.696 1.787 ( 3.924 -3.947 -1.727) 5.827 1.952 ( -1.060 -2.832 0.988) 3.181 2.094 ( -2.640 -1.829 -6.388) 7.150 2.545 ( -5.208 -4.065 -3.319) 7.394 2.734 ( 1.227 -1.862 1.160) 2.514 3.563 ( 0.156 3.068 0.774) 3.168 4.240 ( 6.479 5.825 -1.028) 8.773 4.840 ( -4.245 3.038 3.421) 6.241 5.060 ( -2.069 -0.534 -1.213) 2.457 5.508 ( 1.351 -3.002 3.912) 5.112 5.641 ( -2.463 -0.640 1.605) 3.009 5.887 ( -0.599 2.379 -2.965) 3.848 6.313 ( 1.215 1.234 -2.500) 3.042 6.977 ( 1.590 -0.963 -0.237) 1.874 7.226 ( 0.921 -1.070 0.177) 1.423 7.427 ( -2.560 -1.419 -0.807) 3.036 7.535 ( 0.452 1.572 -0.329) 1.668 7.782 ( 0.381 -1.489 0.808) 1.737 ======================= Grid point 40 (33/126) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 0.744 2.294 -4.502) 5.107 1.547 ( -2.500 -5.212 1.118) 5.888 1.614 ( 3.415 -4.328 1.596) 5.739 1.718 ( -2.956 -3.542 0.137) 4.615 1.913 ( 3.450 -1.067 -1.534) 3.923 2.033 ( 0.358 -1.480 -0.565) 1.624 2.387 ( -2.620 -2.082 -2.675) 4.284 2.727 ( -0.323 -0.839 3.989) 4.089 3.640 ( 0.644 3.314 -1.757) 3.806 4.528 ( 8.192 7.587 -2.723) 11.493 4.875 ( -2.956 6.315 4.697) 8.407 5.012 ( -2.491 0.183 -1.579) 2.954 5.414 ( -1.454 -6.900 3.704) 7.965 5.577 ( -1.292 -0.938 0.271) 1.619 5.944 ( 0.663 2.928 -2.432) 3.864 6.378 ( 2.085 1.247 -0.752) 2.544 6.977 ( 1.014 -1.402 -0.473) 1.794 7.202 ( -1.155 -0.711 0.643) 1.501 7.338 ( -1.300 -2.555 -0.497) 2.910 7.559 ( 0.654 -0.723 0.416) 1.060 7.800 ( 0.746 1.624 0.062) 1.788 ======================= Grid point 41 (34/126) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -1.611 3.439 -5.316) 6.533 1.364 ( 0.513 -0.577 -1.584) 1.762 1.571 ( -0.727 -6.457 0.692) 6.535 1.662 ( 4.983 -2.274 -1.368) 5.646 1.949 ( 0.602 -1.273 -4.919) 5.117 2.036 ( 2.970 -0.921 2.311) 3.875 2.372 ( 0.628 0.618 1.295) 1.566 2.707 ( 0.080 -0.181 6.673) 6.676 3.681 ( -1.703 1.444 -2.678) 3.487 4.718 ( -2.256 -0.225 -3.754) 4.386 4.913 ( -0.099 2.344 1.776) 2.942 5.038 ( -1.896 8.441 2.178) 8.921 5.239 ( -0.299 -7.163 2.377) 7.553 5.561 ( 0.681 -0.124 0.302) 0.755 5.994 ( 0.083 0.769 -1.926) 2.076 6.411 ( 0.140 -0.444 -0.227) 0.518 6.971 ( 1.001 -1.076 -0.249) 1.490 7.177 ( -1.102 0.737 0.302) 1.359 7.311 ( 3.283 -1.732 0.311) 3.725 7.548 ( 0.015 -0.742 0.324) 0.809 7.829 ( -1.245 0.971 -0.209) 1.593 ======================= Grid point 43 (35/126) ======================= q-point: (-0.16 -0.04 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.057 -0.630 -3.705) 3.759 1.442 ( -3.540 -1.488 1.075) 3.988 1.561 ( 7.170 5.265 -0.325) 8.901 1.715 ( 2.616 -0.507 -1.270) 2.952 1.953 ( 1.348 -2.865 1.090) 3.349 2.043 ( 3.035 -0.405 -2.529) 3.971 2.434 ( 4.966 1.055 -0.766) 5.134 2.720 ( 0.266 0.234 3.999) 4.015 3.634 ( -3.692 -0.233 -1.934) 4.174 4.500 ( -8.525 -6.749 -2.081) 11.071 4.944 ( -2.663 1.949 2.197) 3.965 5.061 ( -0.324 -2.838 2.849) 4.034 5.278 ( 1.232 7.183 -0.069) 7.289 5.603 ( 2.767 0.908 0.844) 3.032 5.972 ( -1.224 -1.423 -1.616) 2.477 6.370 ( -1.601 -1.740 -0.915) 2.535 6.981 ( 1.685 -0.656 -0.520) 1.881 7.178 ( -0.365 0.587 0.263) 0.739 7.394 ( 5.592 0.220 0.932) 5.673 7.539 ( -0.226 0.297 -0.267) 0.459 7.786 ( -2.916 -0.577 -0.209) 2.980 ======================= Grid point 44 (36/126) ======================= q-point: (-0.16 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -0.462 -9.758 -4.481) 10.748 1.282 ( -8.639 -7.066 7.234) 13.300 1.669 ( -1.454 -0.702 -3.695) 4.032 1.743 ( 2.061 2.376 3.420) 4.646 1.944 ( 1.867 -0.785 -2.398) 3.139 2.180 ( 5.716 -0.035 -5.309) 7.801 2.567 ( 3.109 2.821 -2.496) 4.884 2.719 ( 1.962 -0.369 1.499) 2.496 3.568 ( -2.561 0.184 0.800) 2.690 4.220 ( -6.467 -5.420 -0.928) 8.489 4.906 ( -1.415 0.793 2.696) 3.146 5.057 ( 0.362 1.554 0.616) 1.711 5.405 ( -0.054 4.773 1.668) 5.056 5.674 ( 1.759 0.493 1.891) 2.629 5.917 ( -1.363 -1.078 -2.065) 2.699 6.311 ( -1.117 -0.889 -2.698) 3.053 6.993 ( 1.805 -2.008 -0.570) 2.760 7.180 ( -0.882 0.610 0.418) 1.151 7.471 ( 1.708 -0.619 0.238) 1.832 7.556 ( 0.812 0.260 -1.057) 1.358 7.743 ( -0.314 1.008 0.609) 1.219 ======================= Grid point 45 (37/126) ======================= q-point: (-0.16 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -8.921 -15.639 5.037) 18.696 0.912 ( -0.802 -15.191 -8.997) 17.674 1.478 ( -9.099 -12.419 -13.036) 20.173 1.829 ( -1.361 3.945 -0.574) 4.212 1.950 ( 3.672 -1.704 -0.301) 4.060 2.166 ( -0.833 -3.253 -0.656) 3.422 2.691 ( 1.351 6.019 0.879) 6.231 2.807 ( 4.245 0.796 1.457) 4.558 3.525 ( -1.992 -0.405 2.803) 3.463 4.074 ( -1.826 -1.479 -1.379) 2.724 4.977 ( 2.279 5.449 1.563) 6.110 5.107 ( 0.126 2.677 -0.038) 2.680 5.472 ( 0.866 0.908 3.772) 3.975 5.665 ( -1.117 -1.351 2.575) 3.116 5.891 ( -0.821 0.859 -3.217) 3.430 6.308 ( 0.052 1.795 -5.657) 5.935 6.972 ( 1.306 -3.079 -0.403) 3.368 7.161 ( -1.324 -0.361 1.171) 1.804 7.441 ( -0.894 -2.368 -1.459) 2.922 7.568 ( -0.164 0.041 0.300) 0.344 7.812 ( 2.458 2.818 0.245) 3.747 ======================= Grid point 46 (38/126) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 1.175 20.758 0.000) 20.792 0.434 ( 1.261 20.859 0.000) 20.898 0.617 ( -1.035 30.645 0.000) 30.662 1.871 ( -0.690 -2.636 -0.000) 2.725 1.977 ( 0.004 3.264 0.000) 3.264 2.142 ( 0.364 -1.115 -0.000) 1.173 2.843 ( -0.194 -5.041 -0.000) 5.044 2.887 ( 0.114 -1.019 -0.000) 1.025 3.514 ( 0.247 0.588 0.000) 0.638 4.024 ( -0.059 0.684 0.000) 0.687 5.145 ( -0.701 -2.439 -0.000) 2.538 5.179 ( 0.872 -7.808 -0.000) 7.856 5.470 ( 0.269 6.315 0.000) 6.320 5.676 ( -0.542 -1.032 -0.000) 1.165 5.853 ( 0.089 -0.770 -0.000) 0.776 6.251 ( 0.111 -0.804 -0.000) 0.812 6.928 ( 0.325 2.113 0.000) 2.137 7.157 ( -0.793 0.618 0.000) 1.006 7.361 ( 0.544 1.935 0.000) 2.010 7.622 ( 0.184 -2.085 -0.000) 2.094 7.861 ( -0.353 -0.300 -0.000) 0.463 ======================= Grid point 47 (39/126) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 1.928 16.434 0.000) 16.546 0.973 ( 12.114 16.009 0.000) 20.076 1.285 ( 12.023 17.884 0.000) 21.550 1.821 ( 2.106 -3.912 -0.000) 4.443 1.953 ( -5.517 0.733 0.000) 5.566 2.161 ( -0.392 2.095 0.000) 2.131 2.697 ( -2.362 -6.538 -0.000) 6.952 2.822 ( -4.254 -1.110 0.000) 4.397 3.550 ( 1.955 0.063 -0.000) 1.956 4.061 ( 2.138 1.926 0.000) 2.878 4.993 ( -2.599 -4.895 -0.000) 5.542 5.106 ( 0.409 -3.005 -0.000) 3.033 5.504 ( -2.237 -0.296 0.000) 2.257 5.710 ( 3.282 -0.769 -0.000) 3.371 5.848 ( 0.525 0.159 -0.000) 0.549 6.247 ( 0.480 0.112 -0.000) 0.493 6.968 ( -1.424 3.094 0.000) 3.406 7.172 ( 1.083 0.047 -0.000) 1.084 7.428 ( 0.918 2.914 0.000) 3.055 7.575 ( -0.199 -2.250 -0.000) 2.259 7.814 ( -2.403 -1.277 -0.000) 2.722 ======================= Grid point 48 (40/126) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 0.846 10.904 0.000) 10.936 1.378 ( 6.653 3.187 0.000) 7.377 1.622 ( 4.731 0.662 -0.000) 4.777 1.813 ( 1.566 -1.394 -0.000) 2.097 1.884 ( -3.087 3.464 0.000) 4.640 2.125 ( -7.453 0.255 0.000) 7.457 2.543 ( -3.865 -2.478 -0.000) 4.591 2.731 ( -2.071 0.357 0.000) 2.101 3.574 ( 1.761 -0.828 -0.000) 1.946 4.213 ( 6.431 5.246 0.000) 8.300 4.932 ( 1.257 -0.171 -0.000) 1.269 5.063 ( 0.014 -1.428 -0.000) 1.428 5.422 ( 0.008 -5.613 -0.000) 5.613 5.700 ( -1.519 -2.020 -0.000) 2.528 5.890 ( 1.269 2.051 0.000) 2.411 6.284 ( 1.376 1.903 0.000) 2.348 6.987 ( -1.847 1.995 0.000) 2.719 7.184 ( 0.698 -0.663 -0.000) 0.963 7.475 ( -1.295 1.202 0.000) 1.767 7.544 ( -0.590 -0.346 -0.000) 0.684 7.750 ( -0.160 -1.183 -0.000) 1.194 ======================= Grid point 49 (41/126) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -1.526 1.698 0.000) 2.283 1.452 ( 2.815 1.165 0.000) 3.046 1.557 ( -7.090 -5.463 -0.000) 8.950 1.699 ( -3.323 -2.416 -0.000) 4.108 1.948 ( -6.372 0.914 0.000) 6.437 2.038 ( 2.991 3.227 0.000) 4.400 2.429 ( -4.630 0.203 0.000) 4.635 2.757 ( 1.217 0.773 0.000) 1.442 3.613 ( 3.000 -0.119 -0.000) 3.002 4.481 ( 7.887 6.556 0.000) 10.256 4.962 ( 1.593 -1.850 -0.000) 2.441 5.092 ( 0.604 4.330 0.000) 4.372 5.280 ( 0.277 -9.206 -0.000) 9.210 5.612 ( -2.831 -1.382 -0.000) 3.151 5.954 ( 0.850 1.831 0.000) 2.019 6.361 ( 1.708 2.248 0.000) 2.823 6.976 ( -1.694 0.799 0.000) 1.873 7.181 ( 0.485 -0.674 -0.000) 0.831 7.404 ( -6.057 -0.007 0.000) 6.057 7.537 ( 0.640 -0.233 -0.000) 0.681 7.784 ( 2.880 0.485 -0.000) 2.920 ======================= Grid point 50 (42/126) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -0.934 -1.461 -0.000) 1.734 1.348 ( -0.629 0.727 0.000) 0.961 1.577 ( 0.105 6.685 0.000) 6.686 1.645 ( -3.072 1.982 0.000) 3.656 1.895 ( -1.164 1.639 0.000) 2.011 2.066 ( -2.655 0.387 0.000) 2.683 2.387 ( -0.545 -0.997 -0.000) 1.136 2.775 ( 0.718 -0.683 -0.000) 0.990 3.652 ( 1.496 -1.164 -0.000) 1.896 4.681 ( 1.488 0.206 -0.000) 1.502 4.930 ( -0.125 -0.784 -0.000) 0.794 5.058 ( 1.372 -9.243 -0.000) 9.344 5.267 ( 2.132 6.393 0.000) 6.739 5.565 ( -0.693 0.043 0.000) 0.694 5.973 ( -0.439 -0.651 -0.000) 0.785 6.408 ( -0.262 0.605 0.000) 0.660 6.968 ( -1.110 1.181 0.000) 1.621 7.180 ( 1.420 -0.924 -0.000) 1.694 7.314 ( -3.679 1.735 0.000) 4.067 7.551 ( 0.057 0.862 0.000) 0.864 7.826 ( 1.252 -0.924 -0.000) 1.556 ======================= Grid point 52 (43/126) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -0.997 -1.620 -0.000) 1.902 1.556 ( 6.724 7.749 0.000) 10.259 1.615 ( -5.797 5.788 0.000) 8.192 1.735 ( 2.815 3.451 0.000) 4.454 1.887 ( -2.741 1.156 0.000) 2.975 2.041 ( -1.421 0.377 0.000) 1.470 2.360 ( 1.783 -0.095 -0.000) 1.786 2.764 ( -0.577 -0.545 -0.000) 0.793 3.621 ( -0.405 -2.552 -0.000) 2.584 4.503 ( -7.588 -7.095 -0.000) 10.388 4.934 ( 1.650 -6.279 -0.000) 6.492 4.984 ( 3.559 -0.404 -0.000) 3.582 5.452 ( 1.229 7.510 0.000) 7.610 5.582 ( 2.158 0.409 -0.000) 2.197 5.917 ( -0.952 -3.036 -0.000) 3.182 6.370 ( -2.612 -1.290 -0.000) 2.913 6.972 ( -1.131 1.485 0.000) 1.867 7.209 ( 1.189 0.588 0.000) 1.326 7.334 ( 1.379 2.235 0.000) 2.626 7.564 ( -0.897 0.799 0.000) 1.201 7.800 ( -0.717 -1.376 -0.000) 1.552 ======================= Grid point 53 (44/126) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -7.320 -2.077 0.000) 7.609 1.444 ( -10.874 -7.383 -0.000) 13.144 1.701 ( 1.072 -6.372 -0.000) 6.461 1.782 ( -5.227 5.191 0.000) 7.367 1.975 ( 6.458 2.131 -0.000) 6.801 2.008 ( -4.482 4.797 0.000) 6.565 2.510 ( 6.371 5.117 0.000) 8.172 2.744 ( -1.451 1.600 0.000) 2.160 3.569 ( 0.438 -2.325 -0.000) 2.366 4.232 ( -6.113 -5.711 -0.000) 8.365 4.877 ( 3.223 -3.021 -0.000) 4.418 5.045 ( 3.004 0.122 -0.000) 3.007 5.539 ( -2.485 3.529 0.000) 4.316 5.673 ( 4.697 0.225 -0.000) 4.703 5.849 ( 0.134 -2.462 -0.000) 2.465 6.287 ( -2.293 -1.461 -0.000) 2.719 6.974 ( -1.661 1.236 0.000) 2.070 7.227 ( -0.978 0.952 0.000) 1.365 7.420 ( 2.853 0.954 -0.000) 3.009 7.532 ( -0.819 -1.554 -0.000) 1.757 7.790 ( -0.424 1.851 0.000) 1.899 ======================= Grid point 54 (45/126) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -15.243 -2.164 0.000) 15.396 0.963 ( -16.389 -12.633 -0.000) 20.693 1.311 ( -19.612 -12.004 -0.000) 22.994 1.829 ( 3.713 -0.971 -0.000) 3.838 2.012 ( -5.539 5.418 0.000) 7.748 2.099 ( 3.509 -0.193 -0.000) 3.514 2.716 ( 6.223 2.241 0.000) 6.614 2.806 ( 1.234 4.420 0.000) 4.589 3.539 ( 0.438 -2.067 -0.000) 2.113 4.071 ( -2.628 -2.203 -0.000) 3.429 4.972 ( 6.647 2.614 0.000) 7.143 5.105 ( 3.005 -0.197 -0.000) 3.012 5.534 ( -3.338 2.054 0.000) 3.919 5.711 ( 2.279 -3.471 -0.000) 4.153 5.834 ( 0.783 -0.268 -0.000) 0.828 6.244 ( -0.093 -0.550 -0.000) 0.558 6.955 ( -2.497 1.188 0.000) 2.765 7.204 ( -1.542 -0.764 -0.000) 1.721 7.409 ( -2.275 -1.041 -0.000) 2.502 7.557 ( 3.458 0.436 -0.000) 3.486 7.834 ( 0.144 2.241 0.000) 2.246 ======================= Grid point 56 (46/126) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -0.208 13.760 -7.045) 15.460 1.177 ( 1.331 11.613 8.308) 14.341 1.602 ( -1.588 3.944 11.170) 11.952 1.836 ( -2.401 3.956 0.888) 4.712 2.032 ( 0.025 2.690 0.775) 2.800 2.204 ( 2.891 3.766 -0.179) 4.752 2.614 ( -0.525 -3.236 -1.656) 3.673 2.842 ( 0.102 -0.400 -0.463) 0.620 3.475 ( 0.454 -1.886 -2.117) 2.871 4.101 ( -0.672 3.445 1.084) 3.674 4.821 ( 1.848 -8.765 -3.462) 9.603 5.060 ( -0.131 -2.265 2.023) 3.040 5.486 ( -3.311 -2.277 -4.796) 6.257 5.675 ( 1.127 1.040 1.433) 2.099 5.850 ( 1.070 -0.417 1.753) 2.096 6.286 ( 0.068 0.382 2.828) 2.854 7.035 ( 0.928 2.385 -0.248) 2.571 7.201 ( -2.055 1.767 -0.419) 2.743 7.468 ( 0.509 2.073 0.575) 2.210 7.517 ( 1.620 -2.606 1.789) 3.552 7.820 ( -1.207 -0.940 -1.913) 2.449 ======================= Grid point 57 (47/126) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 1.333 0.761 -5.300) 5.518 1.360 ( -0.698 7.836 4.693) 9.161 1.674 ( 1.985 3.200 4.231) 5.664 1.825 ( -1.794 3.659 2.120) 4.594 2.029 ( -5.968 -0.315 -1.382) 6.134 2.293 ( -3.508 2.053 1.878) 4.478 2.569 ( -0.540 -0.184 -0.375) 0.683 2.796 ( -3.626 0.297 -0.858) 3.737 3.462 ( 3.878 -3.508 -0.824) 5.294 4.233 ( 3.905 7.139 1.057) 8.205 4.730 ( 5.463 -7.574 -4.460) 10.349 5.048 ( 1.040 0.738 1.499) 1.968 5.347 ( -3.228 -4.739 0.013) 5.733 5.695 ( -0.923 0.323 -0.191) 0.996 5.891 ( 2.476 0.535 0.826) 2.665 6.323 ( 0.604 2.535 0.530) 2.659 7.052 ( -1.258 -0.144 0.272) 1.295 7.204 ( -1.351 1.857 -0.372) 2.326 7.496 ( 0.517 0.885 -0.065) 1.027 7.535 ( 1.543 -0.275 0.984) 1.850 7.758 ( -2.786 -0.683 -1.198) 3.109 ======================= Grid point 58 (48/126) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -0.384 -2.332 -2.730) 3.612 1.479 ( -1.151 1.817 -2.279) 3.134 1.644 ( -4.613 -0.338 3.522) 5.814 1.858 ( -4.844 1.969 0.448) 5.248 1.991 ( 2.016 4.471 -0.003) 4.905 2.187 ( -7.711 1.874 3.494) 8.671 2.497 ( -3.986 -2.570 -1.806) 5.074 2.750 ( -2.511 0.570 -1.217) 2.848 3.507 ( 6.613 -2.851 1.297) 7.317 4.482 ( 6.608 5.862 0.317) 8.839 4.718 ( 6.863 -6.619 -4.148) 10.398 5.108 ( -0.862 1.171 -1.155) 1.857 5.207 ( -0.076 -2.811 3.723) 4.665 5.654 ( -3.298 0.296 -0.436) 3.340 5.951 ( 2.446 0.282 0.559) 2.525 6.393 ( 0.549 3.038 -0.482) 3.125 7.010 ( -0.950 -1.060 0.163) 1.433 7.206 ( -1.764 0.993 0.048) 2.025 7.499 ( -3.777 0.797 -1.573) 4.168 7.543 ( 0.017 1.248 0.190) 1.262 7.735 ( 1.610 -0.210 0.298) 1.651 ======================= Grid point 59 (49/126) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -0.177 0.132 -4.223) 4.229 1.377 ( 0.082 1.001 -0.135) 1.014 1.689 ( -0.673 4.255 -0.260) 4.316 1.843 ( -3.507 2.851 1.766) 4.853 2.033 ( -2.405 2.551 -2.555) 4.339 2.140 ( -4.128 3.438 4.287) 6.873 2.393 ( -2.362 -0.094 0.273) 2.379 2.719 ( -0.788 0.051 -1.408) 1.614 3.562 ( 5.014 -3.990 1.597) 6.604 4.620 ( 7.173 -7.023 -3.369) 10.589 4.738 ( 1.501 -1.183 0.142) 1.916 4.986 ( -3.358 -2.609 0.984) 4.365 5.300 ( 3.669 3.302 0.575) 4.969 5.611 ( -2.593 1.703 -0.315) 3.119 5.971 ( 0.217 -1.397 0.972) 1.716 6.439 ( -0.961 1.628 -0.734) 2.028 7.004 ( 0.770 0.955 -0.247) 1.251 7.165 ( -1.674 -1.246 0.462) 2.138 7.443 ( -4.778 3.115 -0.986) 5.788 7.576 ( -0.148 1.940 -0.551) 2.022 7.764 ( 2.038 -1.376 0.109) 2.461 ======================= Grid point 60 (50/126) ======================= q-point: ( 0.27 -0.07 -0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.455 1.185 -0.172) 1.281 1.581 ( 5.513 6.546 0.930) 8.609 1.655 ( -3.158 -2.498 -6.100) 7.309 1.819 ( -3.360 2.316 2.367) 4.718 2.072 ( -1.486 3.887 -3.545) 5.467 2.133 ( -4.824 5.729 3.555) 8.291 2.417 ( 0.689 4.235 4.277) 6.059 2.737 ( 1.265 1.284 -1.401) 2.283 3.537 ( 2.294 -5.550 0.597) 6.035 4.508 ( -3.454 -8.197 -0.167) 8.897 4.662 ( 2.237 -5.922 -2.796) 6.920 4.978 ( 1.374 0.985 2.259) 2.821 5.420 ( 4.554 0.468 -2.093) 5.033 5.625 ( -1.287 3.348 0.433) 3.613 5.909 ( -1.679 -2.700 1.384) 3.467 6.409 ( -3.111 -0.449 -0.611) 3.202 7.045 ( -1.168 2.236 -0.232) 2.534 7.154 ( 3.307 -0.231 0.554) 3.361 7.430 ( -3.301 3.333 0.269) 4.698 7.586 ( -1.525 -0.223 -0.680) 1.685 7.770 ( 1.256 -0.326 -0.695) 1.472 ======================= Grid point 61 (51/126) ======================= q-point: ( 0.27 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -2.350 1.244 -0.253) 2.671 1.408 ( -10.313 -3.512 -4.069) 11.630 1.711 ( -2.604 -3.353 6.626) 7.870 1.850 ( 4.547 1.458 3.344) 5.830 2.085 ( -6.345 5.017 -0.418) 8.100 2.184 ( -2.755 5.426 -1.958) 6.393 2.545 ( 2.615 3.378 2.097) 4.759 2.797 ( 0.430 2.783 -0.472) 2.855 3.472 ( 1.914 -4.172 -1.158) 4.734 4.258 ( -6.874 -4.889 1.306) 8.536 4.663 ( 6.905 -2.694 -4.227) 8.532 5.020 ( 1.785 0.208 2.670) 3.218 5.486 ( 4.041 -2.401 -3.608) 5.926 5.661 ( -1.216 2.347 1.069) 2.851 5.846 ( -0.452 -0.911 1.717) 1.996 6.329 ( -2.932 -0.908 0.391) 3.094 7.049 ( -1.810 1.524 -0.262) 2.381 7.227 ( 1.873 0.285 0.065) 1.896 7.446 ( -0.400 2.412 1.497) 2.867 7.521 ( -1.787 -1.874 -0.079) 2.591 7.804 ( 0.829 0.978 -1.589) 2.042 ======================= Grid point 65 (52/126) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -0.572 -2.740 -3.289) 4.319 1.552 ( -1.167 1.569 0.490) 2.015 1.720 ( 0.771 -1.644 0.147) 1.821 1.959 ( 1.124 1.915 1.122) 2.488 2.075 ( -1.035 -0.984 0.141) 1.435 2.333 ( 0.564 0.337 -2.264) 2.358 2.552 ( -0.595 0.023 -0.542) 0.805 2.808 ( 1.107 -1.984 0.917) 2.450 3.359 ( -0.779 -1.393 1.206) 2.001 4.284 ( 0.564 -2.925 -2.714) 4.030 4.533 ( -0.329 5.371 0.655) 5.421 5.076 ( 1.370 1.229 1.175) 2.184 5.344 ( -1.860 -2.895 1.554) 3.776 5.718 ( 0.225 0.959 -0.528) 1.118 5.869 ( 0.399 0.249 0.363) 0.594 6.359 ( -0.268 2.692 -1.827) 3.264 7.059 ( -0.935 -1.186 0.177) 1.520 7.214 ( 1.554 -1.310 0.317) 2.057 7.503 ( 0.196 0.860 -0.583) 1.058 7.551 ( -0.412 2.484 -0.169) 2.523 7.756 ( -0.263 -0.830 -0.621) 1.070 ======================= Grid point 66 (53/126) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.121 -3.250 -6.707) 7.453 1.443 ( -5.391 -4.795 -7.379) 10.320 1.745 ( 0.726 0.627 2.930) 3.083 1.895 ( -2.678 -1.913 0.094) 3.292 2.086 ( -2.099 -0.620 -1.073) 2.437 2.279 ( 0.400 -0.812 -5.056) 5.136 2.538 ( -1.734 0.760 3.463) 3.947 2.780 ( -0.230 -1.669 0.316) 1.714 3.367 ( 4.478 -2.129 4.530) 6.716 4.245 ( 4.552 -5.802 -4.207) 8.490 4.706 ( 0.453 9.686 1.004) 9.749 5.129 ( -1.156 0.585 -1.229) 1.786 5.265 ( 0.614 -1.235 7.045) 7.179 5.706 ( -2.085 -0.199 -1.467) 2.557 5.910 ( 2.087 1.093 -0.144) 2.360 6.423 ( -0.225 3.860 -3.256) 5.055 6.995 ( -0.964 -2.258 0.229) 2.466 7.215 ( 0.949 -2.048 0.631) 2.343 7.515 ( 0.547 0.240 -1.614) 1.721 7.584 ( -2.468 2.746 -3.009) 4.763 7.747 ( -0.358 1.120 1.482) 1.891 ======================= Grid point 67 (54/126) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.318 0.163 -10.004) 10.010 1.300 ( 3.158 -0.739 -7.123) 7.826 1.751 ( -2.025 0.744 -0.114) 2.161 1.890 ( 1.484 0.130 -2.131) 2.600 1.960 ( -2.444 -2.008 -3.777) 4.927 2.327 ( 1.132 0.955 -1.106) 1.848 2.532 ( -0.573 1.528 7.342) 7.521 2.741 ( -1.025 -0.812 -0.570) 1.427 3.408 ( 5.058 -4.101 4.689) 8.024 4.228 ( 4.869 -5.581 -4.137) 8.483 4.852 ( -3.196 5.580 1.028) 6.512 5.046 ( -3.104 -0.812 2.308) 3.952 5.306 ( 2.136 -0.129 3.561) 4.154 5.671 ( -0.988 0.660 -1.525) 1.933 5.952 ( 0.244 -0.113 0.212) 0.342 6.471 ( -2.067 2.599 -3.377) 4.737 6.976 ( 1.908 0.082 -0.408) 1.953 7.162 ( -0.385 -3.202 1.032) 3.386 7.534 ( -1.747 1.199 -2.929) 3.615 7.590 ( 1.106 1.670 -1.577) 2.549 7.756 ( -2.486 1.433 0.549) 2.921 ======================= Grid point 68 (55/126) ======================= q-point: (-0.52 -0.08 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 3.929 -0.690 -6.596) 7.708 1.517 ( 7.435 4.122 -7.400) 11.271 1.674 ( -4.291 1.123 1.262) 4.611 1.926 ( 2.800 0.779 -5.114) 5.883 2.001 ( 1.143 3.699 1.287) 4.081 2.334 ( -0.544 0.042 -0.527) 0.758 2.563 ( 0.457 0.226 2.682) 2.730 2.731 ( 0.789 1.235 1.641) 2.200 3.392 ( 2.474 -4.752 3.453) 6.373 4.225 ( 4.967 -3.869 -4.270) 7.608 4.735 ( -9.406 -1.849 2.359) 9.872 5.056 ( -0.914 3.049 1.992) 3.755 5.325 ( 2.389 -1.792 1.556) 3.367 5.698 ( 0.256 2.076 -0.790) 2.236 5.910 ( -1.705 -1.808 0.382) 2.514 6.435 ( -3.753 -0.066 -3.408) 5.070 7.043 ( 2.455 0.028 -0.329) 2.477 7.133 ( 1.725 0.757 1.231) 2.250 7.514 ( -1.002 0.234 -1.347) 1.695 7.629 ( -3.091 0.855 -1.536) 3.556 7.727 ( 0.115 0.623 -0.182) 0.659 ======================= Grid point 71 (56/126) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -8.589 6.046 -4.737) 11.523 1.300 ( -8.667 -1.048 6.783) 11.056 1.674 ( 3.887 -1.407 -1.379) 4.358 1.787 ( -0.851 -0.438 6.511) 6.581 1.955 ( 0.568 -3.113 -0.807) 3.265 2.273 ( 1.694 -4.495 3.494) 5.939 2.619 ( 2.715 -0.661 0.836) 2.916 2.674 ( 0.321 -3.495 -1.704) 3.901 3.542 ( -1.676 4.382 -2.016) 5.106 4.257 ( -5.931 6.929 3.327) 9.708 4.841 ( 2.791 1.698 -3.954) 5.129 5.039 ( 1.284 -1.246 -1.384) 2.262 5.369 ( 1.739 0.060 -1.858) 2.546 5.651 ( 0.086 -2.295 -0.491) 2.349 5.946 ( -0.199 1.821 0.888) 2.036 6.372 ( 0.869 0.396 3.483) 3.611 7.006 ( -2.059 -1.691 0.778) 2.775 7.168 ( 0.451 1.251 -0.850) 1.578 7.472 ( 0.815 -2.374 0.429) 2.547 7.577 ( 0.435 -1.490 1.142) 1.928 7.734 ( 0.419 1.189 -0.299) 1.296 ======================= Grid point 72 (57/126) ======================= q-point: ( 0.48 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -5.745 8.152 -4.981) 11.148 1.251 ( -1.501 7.014 5.058) 8.776 1.735 ( 4.387 -0.604 -0.290) 4.438 1.852 ( 1.932 1.599 3.486) 4.294 1.945 ( 3.142 1.530 1.107) 3.666 2.202 ( 1.471 -5.618 4.718) 7.482 2.591 ( 1.107 -3.250 -0.544) 3.476 2.710 ( 3.955 0.168 -0.023) 3.958 3.535 ( -4.888 1.721 -2.294) 5.667 4.280 ( -6.410 7.341 3.412) 10.325 4.773 ( -2.724 -5.777 -3.272) 7.176 5.079 ( 1.692 -0.344 0.605) 1.830 5.403 ( 0.949 0.073 -6.461) 6.531 5.637 ( 2.062 -0.804 0.703) 2.322 5.935 ( -2.315 -0.320 1.923) 3.026 6.368 ( -0.674 -0.830 3.119) 3.297 6.982 ( 0.373 1.390 0.305) 1.471 7.220 ( 1.254 0.990 -0.510) 1.677 7.452 ( 2.440 -2.205 1.885) 3.791 7.545 ( -1.281 -0.373 0.724) 1.517 7.763 ( 0.584 0.217 -1.117) 1.279 ======================= Grid point 74 (58/126) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -0.282 -7.267 -9.835) 12.232 1.184 ( -1.152 -10.436 -13.389) 17.015 1.638 ( 1.972 -11.996 -11.703) 16.874 1.840 ( 0.670 1.712 -0.720) 1.974 1.993 ( -0.546 -3.643 -1.693) 4.054 2.130 ( -0.719 -4.199 0.242) 4.267 2.650 ( -0.183 4.708 3.685) 5.982 2.807 ( 0.290 -0.772 3.664) 3.756 3.417 ( -0.331 -0.795 5.685) 5.750 4.098 ( 0.199 -0.315 -2.225) 2.256 4.945 ( -0.949 9.499 2.163) 9.789 5.133 ( 0.469 1.698 -1.313) 2.197 5.374 ( 0.748 -0.541 7.613) 7.669 5.646 ( -0.000 -4.024 -0.778) 4.098 5.935 ( -0.321 4.080 -2.288) 4.689 6.428 ( -0.222 5.124 -6.317) 8.137 6.977 ( -1.306 -2.679 0.246) 2.990 7.139 ( 2.204 -3.262 1.622) 4.258 7.460 ( -0.665 -1.166 -2.668) 2.987 7.570 ( -0.714 -2.110 -2.073) 3.043 7.839 ( 0.646 4.986 0.776) 5.087 ======================= Grid point 75 (59/126) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.563 0.032 -17.588) 17.597 0.944 ( 4.923 -4.715 -15.897) 17.297 1.515 ( 10.810 -11.720 -15.916) 22.528 1.883 ( -1.203 1.117 0.818) 1.834 1.926 ( 0.782 -0.875 -0.384) 1.235 2.101 ( 3.495 -3.185 0.341) 4.741 2.720 ( -2.362 2.657 5.349) 6.423 2.777 ( -0.585 0.301 3.790) 3.846 3.412 ( 1.670 -1.451 6.767) 7.119 4.105 ( -0.275 0.182 -2.274) 2.298 5.060 ( -4.458 5.374 0.439) 6.997 5.139 ( -1.643 1.206 0.871) 2.216 5.371 ( 0.490 -1.168 7.018) 7.132 5.592 ( 2.686 -2.683 -0.330) 3.811 5.994 ( -2.820 2.993 -2.297) 4.710 6.506 ( -4.598 4.774 -6.634) 9.378 6.933 ( 1.446 -0.215 -0.295) 1.492 7.100 ( 2.530 -4.487 2.614) 5.776 7.458 ( 1.392 -0.490 -4.194) 4.447 7.521 ( 2.610 -2.532 -1.333) 3.873 7.902 ( -4.378 4.016 -0.206) 5.945 ======================= Grid point 78 (60/126) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 2.195 2.540 0.196) 3.363 1.398 ( 7.491 2.164 2.656) 8.238 1.737 ( -0.401 -8.587 1.007) 8.655 1.815 ( -3.730 -0.850 -2.572) 4.610 1.994 ( 1.283 -4.973 0.717) 5.186 2.135 ( 1.106 -2.729 -5.176) 5.955 2.530 ( -2.640 -3.468 -1.595) 4.641 2.706 ( -0.603 -4.335 1.832) 4.745 3.559 ( 0.554 6.336 0.631) 6.392 4.430 ( 7.163 8.357 -3.392) 11.517 4.665 ( -4.827 5.329 3.708) 8.090 5.058 ( -1.818 -0.944 -1.959) 2.834 5.395 ( -0.824 -1.421 5.871) 6.097 5.628 ( -0.035 -3.078 -0.868) 3.198 5.930 ( -0.041 3.014 -2.100) 3.674 6.367 ( 0.696 1.491 -0.849) 1.851 7.014 ( 1.735 -1.534 -0.044) 2.316 7.212 ( -1.792 -1.238 0.274) 2.195 7.422 ( -0.400 -3.536 -1.960) 4.063 7.550 ( 0.757 0.904 0.308) 1.218 7.765 ( -0.139 0.696 1.166) 1.365 ======================= Grid point 79 (61/126) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -3.738 4.233 -4.476) 7.206 1.455 ( -5.950 -4.962 -0.375) 7.756 1.598 ( 3.516 0.859 4.220) 5.560 1.761 ( 4.376 -5.537 -0.150) 7.059 1.929 ( 0.673 -1.331 3.161) 3.495 2.149 ( 3.040 -2.795 -2.679) 4.922 2.415 ( 0.817 -4.485 -4.510) 6.412 2.625 ( 1.011 -3.540 4.845) 6.085 3.663 ( -1.779 4.729 -1.317) 5.221 4.662 ( -5.346 10.759 5.150) 13.071 4.765 ( 3.475 4.753 -4.453) 7.382 4.987 ( -1.791 -1.334 -1.130) 2.503 5.323 ( -0.026 -4.589 2.268) 5.119 5.578 ( 0.678 -2.109 -0.293) 2.234 5.992 ( 0.086 2.481 -1.150) 2.736 6.408 ( 0.671 0.575 0.639) 1.091 7.001 ( 0.443 -1.806 0.231) 1.874 7.166 ( -0.709 0.223 -0.231) 0.778 7.364 ( 2.062 -3.855 -0.294) 4.382 7.557 ( 0.441 -0.986 0.707) 1.291 7.795 ( -0.946 2.439 0.177) 2.622 ======================= Grid point 80 (62/126) ======================= q-point: ( 0.69 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -4.734 5.421 -3.966) 8.218 1.416 ( -0.618 4.297 -0.371) 4.357 1.583 ( 5.201 -5.442 0.349) 7.536 1.791 ( 4.904 -3.436 -0.145) 5.990 1.948 ( 1.211 -1.293 3.708) 4.110 2.139 ( 2.901 -1.842 -1.384) 3.704 2.422 ( 4.294 0.122 -2.933) 5.202 2.628 ( 4.067 -1.575 4.477) 6.250 3.659 ( -5.113 1.797 -1.663) 5.669 4.655 ( -9.131 -0.566 -1.323) 9.244 4.762 ( -6.252 4.760 3.991) 8.813 5.042 ( 2.968 0.426 0.558) 3.050 5.266 ( 2.284 -1.621 -2.868) 4.009 5.584 ( 2.411 -0.313 0.528) 2.488 6.002 ( -1.901 0.257 -0.183) 1.927 6.403 ( -0.907 -0.690 0.298) 1.178 6.993 ( 1.018 0.073 0.098) 1.025 7.178 ( 1.085 -0.473 -0.349) 1.234 7.376 ( 4.484 -1.141 1.406) 4.835 7.546 ( 0.242 -0.498 -0.104) 0.564 7.792 ( -2.683 0.693 -0.351) 2.793 ======================= Grid point 81 (63/126) ======================= q-point: (-0.31 -0.09 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -4.485 -1.754 2.077) 5.244 1.409 ( 1.081 -1.930 -4.185) 4.734 1.664 ( 4.927 -3.478 2.064) 6.374 1.822 ( 3.827 -1.771 -3.978) 5.797 1.930 ( 1.982 0.438 0.244) 2.044 2.234 ( 5.732 1.652 -1.524) 6.157 2.551 ( 3.031 3.594 -0.564) 4.735 2.687 ( 4.074 -1.199 2.293) 4.826 3.557 ( -6.246 0.129 -0.117) 6.248 4.386 ( -7.942 -6.883 -3.401) 11.047 4.752 ( -6.439 6.266 5.668) 10.623 5.047 ( 1.563 -1.916 1.074) 2.696 5.329 ( 1.207 2.294 -1.998) 3.273 5.646 ( 3.039 0.373 0.679) 3.137 5.950 ( -2.698 -0.245 0.011) 2.709 6.365 ( -1.398 -0.208 -1.500) 2.061 7.030 ( 1.901 -0.064 -0.586) 1.991 7.176 ( 0.608 -1.350 0.425) 1.540 7.459 ( 3.391 0.374 1.293) 3.648 7.557 ( 0.476 1.121 -0.757) 1.435 7.740 ( -1.774 -0.566 -0.496) 1.927 ======================= Grid point 83 (64/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -0.000 -0.000 -22.773) 22.773 0.436 ( -0.000 -0.000 -22.773) 22.773 0.589 ( -0.000 -0.000 -31.263) 31.263 1.896 ( 0.000 0.000 0.022) 0.022 1.896 ( 0.000 0.000 0.022) 0.022 2.128 ( 0.000 0.000 2.788) 2.788 2.864 ( 0.000 0.000 3.258) 3.258 2.864 ( 0.000 0.000 3.258) 3.258 3.528 ( 0.000 0.000 6.392) 6.392 4.058 ( -0.000 -0.000 -3.625) 3.625 5.168 ( -0.000 -0.000 -0.122) 0.122 5.168 ( -0.000 -0.000 -0.122) 0.122 5.351 ( -0.000 -0.000 -1.503) 1.503 5.678 ( 0.000 0.000 11.086) 11.086 6.019 ( -0.000 -0.000 -5.618) 5.618 6.708 ( -0.000 -0.000 -0.844) 0.844 6.910 ( -0.000 -0.000 -0.282) 0.282 6.910 ( -0.000 -0.000 -0.282) 0.282 7.366 ( -0.000 -0.000 -2.651) 2.651 7.366 ( -0.000 -0.000 -2.651) 2.651 8.018 ( 0.000 0.000 0.363) 0.363 ======================= Grid point 85 (65/126) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 6.202 8.196 -6.495) 12.159 1.075 ( 12.981 12.688 8.848) 20.194 1.641 ( 7.353 3.903 -6.586) 10.616 1.814 ( -3.557 -3.195 1.406) 4.983 1.931 ( 2.005 -0.836 -2.183) 3.079 2.156 ( -2.145 2.091 -5.028) 5.853 2.645 ( -4.162 -4.312 -1.310) 6.135 2.731 ( -1.963 -2.043 1.313) 3.122 3.554 ( 0.907 1.549 2.051) 2.725 4.134 ( 4.331 3.465 -0.819) 5.607 4.916 ( -3.674 -0.978 1.862) 4.234 5.094 ( -1.298 -1.650 0.178) 2.107 5.477 ( 1.287 -2.544 2.795) 3.992 5.674 ( -0.561 0.363 3.446) 3.510 5.897 ( -0.227 1.046 -2.939) 3.128 6.304 ( -0.159 -0.014 -4.367) 4.369 6.958 ( 0.152 1.214 -0.409) 1.291 7.196 ( 1.938 -0.796 0.508) 2.156 7.453 ( 0.054 1.428 -1.028) 1.760 7.552 ( -1.668 0.400 -0.327) 1.746 7.780 ( -0.563 -2.625 0.554) 2.741 ======================= Grid point 86 (66/126) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 1.179 5.537 -4.345) 7.136 1.449 ( 7.960 1.796 5.558) 9.873 1.653 ( -3.110 -4.191 1.142) 5.342 1.735 ( 1.312 -2.555 -0.087) 2.874 1.920 ( -1.887 -0.076 0.472) 1.947 2.058 ( -4.617 -1.692 -5.490) 7.370 2.470 ( -5.568 -2.978 -3.153) 7.058 2.721 ( 0.880 0.028 2.127) 2.302 3.612 ( 2.025 1.903 -0.813) 2.896 4.365 ( 8.233 6.877 -1.547) 10.838 4.913 ( -0.800 3.963 3.235) 5.178 5.045 ( -1.006 -0.795 0.003) 1.282 5.418 ( 0.757 -6.271 2.480) 6.786 5.624 ( -3.041 -1.109 1.657) 3.637 5.934 ( 0.515 2.340 -2.440) 3.420 6.339 ( 1.779 1.478 -1.852) 2.963 6.970 ( -0.407 0.273 -0.597) 0.772 7.199 ( 0.918 -1.457 0.330) 1.753 7.405 ( -4.454 -0.868 0.181) 4.542 7.548 ( 0.277 -0.234 -0.290) 0.464 7.772 ( 1.907 0.447 0.141) 1.964 ======================= Grid point 87 (67/126) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.214 3.081 -5.911) 6.670 1.424 ( -5.902 -5.655 -1.579) 8.325 1.524 ( 4.706 -2.981 -0.466) 5.590 1.660 ( -3.453 -1.886 0.035) 3.934 1.927 ( 1.018 1.251 -4.131) 4.434 2.022 ( -1.137 0.322 2.349) 2.630 2.375 ( -1.093 0.209 0.534) 1.234 2.712 ( -0.521 -0.672 6.486) 6.541 3.684 ( 1.336 1.111 -2.679) 3.193 4.658 ( 7.072 5.359 -3.466) 9.526 4.939 ( -2.204 -0.192 1.308) 2.570 5.072 ( -0.311 6.037 1.922) 6.343 5.251 ( -1.200 -9.117 3.182) 9.731 5.565 ( -1.030 -0.404 0.490) 1.210 5.988 ( 0.518 1.410 -2.156) 2.627 6.398 ( 1.123 0.838 -0.544) 1.504 6.962 ( -0.217 -0.140 -0.459) 0.526 7.190 ( 0.414 -0.606 0.632) 0.968 7.302 ( -2.908 -0.887 0.078) 3.041 7.545 ( 0.264 -0.434 0.251) 0.566 7.829 ( 1.238 0.940 -0.206) 1.568 ======================= Grid point 92 (68/126) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 1.324 17.991 0.000) 18.040 0.824 ( 0.721 19.221 0.000) 19.234 1.158 ( -1.204 23.794 0.000) 23.824 1.809 ( -0.651 -2.751 -0.000) 2.827 2.037 ( -2.651 1.126 0.000) 2.880 2.133 ( 2.921 1.659 0.000) 3.359 2.727 ( -0.691 -6.126 -0.000) 6.165 2.864 ( 0.539 -1.233 -0.000) 1.346 3.518 ( 0.523 -0.359 -0.000) 0.634 4.045 ( -0.362 1.594 0.000) 1.635 5.016 ( 0.933 -8.115 -0.000) 8.168 5.096 ( -0.098 -3.146 -0.000) 3.147 5.567 ( -1.639 3.012 0.000) 3.429 5.644 ( 0.537 -1.745 -0.000) 1.825 5.837 ( 0.445 -0.752 -0.000) 0.874 6.240 ( 0.150 -0.022 -0.000) 0.152 6.981 ( 0.658 3.086 0.000) 3.156 7.175 ( -1.499 1.268 0.000) 1.963 7.410 ( 0.818 2.826 0.000) 2.942 7.567 ( 0.606 -3.422 -0.000) 3.475 7.853 ( -0.766 -0.556 -0.000) 0.947 ======================= Grid point 93 (69/126) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -0.300 13.479 0.000) 13.483 1.242 ( 6.713 10.228 0.000) 12.234 1.500 ( 6.105 4.358 0.000) 7.501 1.798 ( -0.953 1.281 0.000) 1.596 1.977 ( -4.337 3.072 0.000) 5.315 2.217 ( -1.854 3.190 0.000) 3.689 2.595 ( -2.306 -3.308 -0.000) 4.033 2.805 ( -4.091 -0.472 0.000) 4.118 3.531 ( 2.569 -2.091 -0.000) 3.313 4.116 ( 3.260 3.948 0.000) 5.120 4.899 ( 2.044 -5.175 -0.000) 5.564 5.049 ( 1.032 -2.403 -0.000) 2.615 5.453 ( -3.290 -4.546 -0.000) 5.611 5.700 ( 1.416 -0.346 -0.000) 1.458 5.859 ( 1.746 0.996 0.000) 2.010 6.265 ( 0.658 1.847 0.000) 1.961 7.026 ( -1.704 2.441 0.000) 2.977 7.180 ( -0.501 0.931 0.000) 1.057 7.475 ( 0.590 1.757 0.000) 1.854 7.535 ( 1.676 -1.533 -0.000) 2.271 7.791 ( -3.268 -1.091 0.000) 3.445 ======================= Grid point 94 (70/126) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -1.670 1.564 0.000) 2.288 1.394 ( 3.468 3.093 0.000) 4.647 1.640 ( -2.245 0.515 0.000) 2.303 1.812 ( -3.408 0.708 0.000) 3.481 1.939 ( 0.476 2.317 0.000) 2.366 2.128 ( -8.815 0.549 0.000) 8.832 2.527 ( -4.148 0.030 0.000) 4.148 2.750 ( -1.214 1.210 0.000) 1.714 3.545 ( 3.892 -2.122 -0.000) 4.433 4.334 ( 6.994 7.136 0.000) 9.992 4.890 ( 5.407 -4.774 -0.000) 7.213 5.068 ( 1.763 2.194 0.000) 2.814 5.292 ( -1.746 -7.172 -0.000) 7.382 5.667 ( -2.468 -1.188 -0.000) 2.740 5.926 ( 2.029 1.487 0.000) 2.516 6.333 ( 1.129 3.037 0.000) 3.240 7.015 ( -2.058 0.527 0.000) 2.124 7.184 ( -0.831 0.786 0.000) 1.144 7.498 ( -2.027 1.383 0.000) 2.453 7.531 ( -0.664 -0.849 -0.000) 1.077 7.738 ( 0.844 -0.277 -0.000) 0.888 ======================= Grid point 95 (71/126) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -0.780 0.196 0.000) 0.804 1.425 ( -6.352 -5.217 -0.000) 8.220 1.568 ( 0.622 6.269 0.000) 6.300 1.718 ( -4.908 4.291 0.000) 6.519 1.974 ( -6.626 2.017 0.000) 6.926 2.087 ( 1.478 1.761 0.000) 2.299 2.427 ( -4.034 -0.785 0.000) 4.109 2.757 ( 0.790 -0.848 -0.000) 1.159 3.596 ( 4.161 -1.640 -0.000) 4.473 4.597 ( 5.891 5.029 0.000) 7.745 4.887 ( 5.186 -6.086 -0.000) 7.996 5.080 ( -3.285 -7.153 -0.000) 7.872 5.211 ( 3.434 4.276 0.000) 5.484 5.598 ( -2.635 -0.011 0.000) 2.635 5.973 ( 0.653 0.128 -0.000) 0.666 6.405 ( 0.408 2.221 0.000) 2.258 6.990 ( -1.010 0.684 0.000) 1.220 7.175 ( -0.943 -0.201 0.000) 0.965 7.412 ( -5.851 1.086 0.000) 5.951 7.546 ( 0.380 1.280 0.000) 1.335 7.783 ( 2.924 -0.604 -0.000) 2.986 ======================= Grid point 96 (72/126) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -2.339 -0.285 0.000) 2.356 1.431 ( 5.142 6.966 0.000) 8.659 1.696 ( 0.778 4.268 0.000) 4.339 1.731 ( -5.295 5.460 0.000) 7.606 1.956 ( -3.187 4.949 0.000) 5.886 2.072 ( -2.851 0.746 0.000) 2.947 2.357 ( -0.927 -1.248 -0.000) 1.555 2.756 ( 1.240 -0.946 -0.000) 1.560 3.610 ( 1.765 -3.141 -0.000) 3.603 4.629 ( -4.577 -5.187 -0.000) 6.918 4.861 ( 5.863 -8.826 -0.000) 10.596 4.940 ( 0.229 0.077 -0.000) 0.242 5.389 ( 4.577 5.144 0.000) 6.886 5.575 ( -1.107 1.207 0.000) 1.638 5.943 ( -1.457 -2.256 -0.000) 2.686 6.416 ( -1.965 0.159 0.000) 1.972 7.001 ( -1.400 2.133 0.000) 2.552 7.163 ( 2.165 -0.841 -0.000) 2.323 7.364 ( -3.617 3.178 0.000) 4.814 7.577 ( -0.471 1.528 0.000) 1.599 7.797 ( 1.082 -1.773 -0.000) 2.077 ======================= Grid point 97 (73/126) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -3.413 1.785 0.000) 3.852 1.624 ( -5.500 -1.883 0.000) 5.813 1.670 ( -0.963 -2.133 -0.000) 2.340 1.777 ( 5.777 2.145 0.000) 6.162 1.960 ( -5.863 6.698 0.000) 8.901 2.097 ( -3.242 5.312 0.000) 6.223 2.406 ( 3.780 4.795 0.000) 6.105 2.768 ( -0.376 1.059 0.000) 1.124 3.559 ( 0.740 -3.758 -0.000) 3.830 4.363 ( -7.308 -6.988 -0.000) 10.111 4.803 ( 4.604 -6.211 -0.000) 7.732 4.988 ( 2.626 0.121 -0.000) 2.628 5.560 ( 5.197 1.810 0.000) 5.503 5.588 ( -0.988 1.845 0.000) 2.093 5.858 ( -1.267 -2.612 -0.000) 2.903 6.345 ( -3.471 -1.232 -0.000) 3.683 7.011 ( -1.994 2.309 0.000) 3.051 7.219 ( 2.415 0.461 -0.000) 2.459 7.382 ( -0.187 2.621 0.000) 2.628 7.561 ( -1.688 -1.337 -0.000) 2.153 7.793 ( 0.260 0.836 0.000) 0.875 ======================= Grid point 98 (74/126) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -11.766 1.942 0.000) 11.926 1.272 ( -14.998 -8.662 -0.000) 17.319 1.551 ( -3.264 -7.727 -0.000) 8.388 1.841 ( -5.479 0.665 0.000) 5.519 2.009 ( 3.527 1.842 0.000) 3.979 2.124 ( -5.236 5.752 0.000) 7.778 2.604 ( 5.060 3.587 0.000) 6.203 2.796 ( -0.258 3.445 0.000) 3.455 3.519 ( 1.513 -2.484 -0.000) 2.909 4.138 ( -4.361 -3.826 -0.000) 5.802 4.842 ( 6.706 -0.416 -0.000) 6.719 5.042 ( 3.232 -0.394 -0.000) 3.256 5.596 ( -2.663 2.553 0.000) 3.689 5.637 ( 4.766 -3.661 -0.000) 6.010 5.822 ( 0.317 -0.328 -0.000) 0.456 6.265 ( -2.149 -0.778 -0.000) 2.285 7.008 ( -2.660 1.973 0.000) 3.311 7.231 ( -1.060 -0.660 -0.000) 1.249 7.443 ( -0.086 1.276 0.000) 1.279 7.500 ( 1.022 -1.265 -0.000) 1.626 7.831 ( 0.315 1.789 0.000) 1.816 ======================= Grid point 101 (75/126) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 0.252 3.297 -5.623) 6.523 1.382 ( -0.618 8.709 3.877) 9.553 1.653 ( -1.181 3.934 7.253) 8.335 1.854 ( -0.825 -1.160 3.413) 3.698 2.114 ( -1.995 2.864 -1.346) 3.741 2.286 ( 3.842 5.057 -0.738) 6.393 2.577 ( 0.069 -1.125 -0.764) 1.362 2.834 ( 0.242 -0.747 -0.127) 0.795 3.422 ( -0.329 -3.474 -1.403) 3.761 4.201 ( -0.716 6.773 1.130) 6.904 4.655 ( 1.907 -8.037 -4.153) 9.245 5.029 ( 0.786 -0.715 2.504) 2.720 5.420 ( -3.981 -4.361 -1.563) 6.108 5.695 ( 0.948 1.224 0.537) 1.639 5.851 ( 1.348 0.361 0.990) 1.710 6.318 ( -0.152 2.864 0.263) 2.880 7.065 ( 0.025 0.589 -0.112) 0.601 7.225 ( -0.600 0.329 -0.225) 0.720 7.481 ( 1.039 0.237 0.851) 1.364 7.506 ( 0.740 1.262 0.785) 1.660 7.803 ( -1.282 -0.952 -1.790) 2.399 ======================= Grid point 102 (76/126) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -1.425 -1.243 -5.068) 5.409 1.487 ( -0.570 5.378 1.453) 5.600 1.711 ( -1.371 -0.333 1.176) 1.837 1.899 ( 1.067 2.360 4.370) 5.080 2.016 ( -5.215 0.470 -1.323) 5.400 2.324 ( -5.645 1.354 0.885) 5.872 2.553 ( -1.678 -1.959 -1.851) 3.175 2.800 ( -1.827 -0.195 -0.337) 1.868 3.384 ( 5.159 -4.423 0.809) 6.843 4.371 ( 4.485 4.560 -0.736) 6.438 4.604 ( 4.552 -2.982 -3.109) 6.267 5.084 ( 2.518 2.735 1.625) 4.057 5.249 ( -3.586 -5.190 1.824) 6.567 5.709 ( -2.084 1.086 -0.399) 2.384 5.898 ( 2.721 0.237 0.369) 2.756 6.387 ( 0.045 3.957 -1.068) 4.099 7.031 ( -1.218 -1.787 0.223) 2.174 7.228 ( -0.194 0.200 0.015) 0.279 7.521 ( 0.420 0.894 -0.339) 1.044 7.550 ( 0.028 2.852 -0.276) 2.866 7.744 ( -2.072 -0.859 -0.593) 2.320 ======================= Grid point 103 (77/126) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -1.280 2.891 -8.338) 8.917 1.440 ( -5.995 -3.854 -3.318) 7.862 1.685 ( 0.716 3.646 3.049) 4.806 1.885 ( -0.829 0.629 -0.424) 1.124 2.057 ( -0.386 1.804 0.022) 1.845 2.244 ( -5.970 3.584 4.401) 8.238 2.442 ( -2.530 -2.480 -1.639) 3.904 2.750 ( -2.218 -0.719 0.983) 2.530 3.437 ( 7.612 -4.330 1.670) 8.915 4.460 ( 8.304 -7.549 -4.219) 11.989 4.714 ( 0.998 5.858 0.146) 5.945 5.064 ( -4.259 -3.824 1.018) 5.813 5.226 ( 3.886 2.582 2.343) 5.221 5.670 ( -3.354 1.297 -0.665) 3.657 5.949 ( 2.000 -0.439 0.598) 2.133 6.455 ( -0.790 3.281 -1.265) 3.605 6.989 ( 0.455 -0.855 -0.085) 0.972 7.201 ( -1.427 -1.701 0.312) 2.242 7.531 ( -3.225 2.700 -1.521) 4.473 7.580 ( -0.901 2.039 -0.834) 2.380 7.731 ( 1.011 0.076 0.415) 1.096 ======================= Grid point 104 (78/126) ======================= q-point: (-0.68 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -2.166 1.325 -6.332) 6.822 1.464 ( 5.188 6.989 -1.670) 8.862 1.729 ( -2.984 -0.372 -3.075) 4.301 1.870 ( -1.649 0.797 2.885) 3.417 2.071 ( 0.919 0.989 -6.022) 6.171 2.225 ( -4.375 5.222 4.812) 8.341 2.425 ( -0.731 3.158 3.707) 4.924 2.714 ( 0.667 -0.574 1.197) 1.485 3.466 ( 5.128 -5.855 1.005) 7.848 4.444 ( 7.031 -8.953 -4.668) 12.304 4.729 ( -6.191 -0.952 1.414) 6.421 4.970 ( -0.663 0.873 1.790) 2.099 5.334 ( 4.155 0.165 0.248) 4.165 5.657 ( -2.015 2.918 -0.416) 3.570 5.936 ( -0.832 -2.066 0.854) 2.386 6.467 ( -2.769 1.205 -1.299) 3.287 7.032 ( 2.523 1.792 -0.520) 3.138 7.129 ( -0.764 -2.133 0.934) 2.451 7.505 ( -4.174 2.793 -0.830) 5.090 7.615 ( -1.275 1.850 -0.811) 2.388 7.743 ( 1.185 -0.591 -0.406) 1.385 ======================= Grid point 105 (79/126) ======================= q-point: ( 0.32 -0.12 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.456 1.467 -2.874) 3.259 1.564 ( -6.109 -3.395 -2.803) 7.530 1.707 ( 3.782 3.094 0.410) 4.904 1.833 ( -3.247 -0.029 6.375) 7.154 2.131 ( 0.993 1.818 -3.872) 4.391 2.272 ( -4.849 7.644 -1.039) 9.112 2.502 ( 1.516 3.766 3.894) 5.625 2.767 ( 2.763 1.739 -0.148) 3.268 3.424 ( 3.129 -5.617 -0.151) 6.431 4.373 ( -2.009 -5.135 -1.362) 5.680 4.573 ( -0.483 -3.052 -1.713) 3.532 5.000 ( 0.232 1.373 2.761) 3.092 5.396 ( 4.851 -2.683 -1.024) 5.638 5.689 ( -1.444 2.878 0.142) 3.223 5.866 ( -1.520 -1.482 0.887) 2.301 6.400 ( -4.169 -0.522 -1.116) 4.347 7.072 ( -0.365 0.073 -0.306) 0.482 7.166 ( 3.733 1.757 0.711) 4.186 7.486 ( -3.013 2.292 0.304) 3.797 7.563 ( -2.863 -1.631 -0.174) 3.300 7.780 ( 1.611 0.765 -1.455) 2.302 ======================= Grid point 110 (80/126) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -0.529 -3.446 -8.225) 8.934 1.530 ( -2.572 -4.264 -7.186) 8.743 1.711 ( 2.206 1.700 2.563) 3.785 1.942 ( -0.616 -4.031 -2.763) 4.926 2.067 ( 3.157 -0.363 2.995) 4.367 2.300 ( -2.577 -3.792 -5.927) 7.494 2.559 ( -0.428 0.709 0.071) 0.831 2.760 ( 1.664 -2.495 3.650) 4.724 3.332 ( -0.959 -1.556 4.662) 5.007 4.194 ( 0.585 -4.486 -3.672) 5.827 4.709 ( -0.759 10.733 1.447) 10.856 5.112 ( 2.413 2.204 0.632) 3.329 5.283 ( -2.107 -2.944 4.244) 5.579 5.724 ( 0.362 -0.917 -1.409) 1.720 5.889 ( -0.124 2.092 0.215) 2.107 6.430 ( -0.373 4.414 -3.706) 5.776 7.021 ( -1.633 -2.460 0.390) 2.978 7.175 ( 2.746 -2.593 0.763) 3.853 7.511 ( -0.237 0.168 -1.542) 1.569 7.623 ( -1.295 3.486 -2.850) 4.685 7.745 ( 0.698 0.657 1.037) 1.413 ======================= Grid point 111 (81/126) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.488 2.356 -14.479) 14.677 1.320 ( -4.921 -7.141 -10.059) 13.281 1.764 ( 0.401 0.171 1.074) 1.159 1.862 ( 0.987 -0.711 0.089) 1.220 2.025 ( -3.221 -4.546 -4.629) 7.243 2.242 ( 6.101 -3.705 -3.920) 8.144 2.565 ( -1.991 1.871 5.119) 5.803 2.737 ( 1.202 -2.418 2.239) 3.508 3.321 ( 3.314 -2.603 6.887) 8.074 4.159 ( 2.277 -2.832 -2.410) 4.360 4.897 ( -1.536 9.577 0.481) 9.711 5.117 ( -3.777 -1.174 0.875) 4.051 5.261 ( 2.450 0.167 5.691) 6.198 5.683 ( -0.172 -2.058 -2.549) 3.280 5.947 ( 0.093 2.596 0.570) 2.659 6.508 ( -1.647 4.811 -4.034) 6.491 6.955 ( 0.096 -1.638 0.003) 1.641 7.152 ( 1.480 -4.237 1.303) 4.673 7.528 ( 1.364 1.021 -3.329) 3.740 7.601 ( -1.684 -1.025 -3.024) 3.610 7.806 ( -2.084 4.666 0.923) 5.193 ======================= Grid point 112 (82/126) ======================= q-point: (-0.47 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -1.585 -0.525 -13.771) 13.872 1.353 ( 8.719 5.224 -9.878) 14.173 1.750 ( -1.898 -0.697 -0.698) 2.139 1.866 ( 1.379 -1.362 -5.558) 5.886 1.972 ( 2.049 2.315 1.890) 3.624 2.285 ( 5.857 -4.803 -4.620) 8.872 2.563 ( -1.327 1.577 5.449) 5.826 2.722 ( 0.768 -0.868 3.142) 3.349 3.333 ( 3.429 -3.310 6.368) 7.953 4.154 ( 2.322 -2.181 -2.411) 3.995 4.916 ( -8.871 0.947 0.982) 8.975 5.077 ( -1.163 3.895 2.368) 4.705 5.284 ( 1.801 -2.081 3.400) 4.374 5.678 ( 1.726 0.145 -2.305) 2.884 5.951 ( -2.431 -0.023 0.635) 2.513 6.514 ( -4.415 1.622 -4.026) 6.191 6.986 ( 3.061 0.414 -0.181) 3.094 7.104 ( 1.660 -1.960 1.363) 2.907 7.533 ( -0.953 -0.894 -2.944) 3.221 7.620 ( 2.809 1.102 -2.825) 4.134 7.795 ( -5.678 2.183 0.512) 6.105 ======================= Grid point 116 (83/126) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -5.542 3.560 -1.483) 6.752 1.343 ( -6.177 5.786 -2.076) 8.715 1.642 ( 4.707 -2.378 0.529) 5.301 1.790 ( 3.866 0.463 4.745) 6.138 1.912 ( 0.758 -1.274 -0.217) 1.498 2.155 ( 2.553 -6.281 4.443) 8.106 2.535 ( 4.022 -5.358 2.117) 7.026 2.654 ( 2.181 -0.905 -3.939) 4.592 3.621 ( -3.586 3.492 -0.271) 5.013 4.419 ( -7.624 9.363 4.381) 12.845 4.841 ( -3.882 -1.723 -4.081) 5.890 5.035 ( 2.613 0.585 -1.069) 2.883 5.362 ( 3.258 -1.018 -3.011) 4.552 5.604 ( 1.267 -2.216 -0.389) 2.582 5.974 ( -1.615 1.019 1.489) 2.421 6.380 ( -0.573 0.510 2.298) 2.423 6.984 ( -0.466 -0.470 0.787) 1.028 7.190 ( 1.504 0.724 -0.670) 1.799 7.406 ( 2.130 -3.791 0.436) 4.370 7.555 ( 0.260 -0.613 0.429) 0.792 7.769 ( -1.090 1.967 -0.142) 2.253 ======================= Grid point 119 (84/126) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -0.340 3.467 -20.056) 20.357 0.967 ( 0.100 -11.063 -16.633) 19.977 1.355 ( 0.209 -15.404 -21.450) 26.409 1.880 ( -0.058 1.732 -0.134) 1.738 1.931 ( 0.182 -2.901 0.288) 2.920 2.071 ( -0.105 -1.511 2.520) 2.940 2.738 ( -0.075 3.756 5.378) 6.560 2.789 ( 0.064 -1.000 5.231) 5.326 3.395 ( -0.066 -1.102 7.457) 7.538 4.109 ( 0.021 0.970 -2.416) 2.604 5.104 ( -0.224 6.384 1.019) 6.469 5.160 ( 0.018 1.036 -0.488) 1.145 5.359 ( 0.267 -1.034 6.952) 7.034 5.563 ( -0.000 -3.853 0.354) 3.869 6.027 ( -0.042 4.720 -2.061) 5.150 6.564 ( -0.048 9.292 -6.495) 11.337 6.932 ( -0.743 -1.768 -0.017) 1.918 7.049 ( 0.978 -6.624 2.831) 7.270 7.443 ( -0.433 -0.589 -4.202) 4.265 7.495 ( 0.121 -4.726 -2.715) 5.452 7.948 ( 0.097 5.303 0.021) 5.304 ======================= Grid point 123 (85/126) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 1.546 3.298 -3.085) 4.774 1.479 ( 6.677 3.808 5.990) 9.744 1.577 ( -3.926 -6.445 0.336) 7.554 1.759 ( -3.364 -5.293 -3.231) 7.055 1.914 ( 1.025 -2.097 0.251) 2.347 2.094 ( 0.959 -1.486 -4.666) 4.990 2.445 ( -3.536 -4.553 -2.529) 6.296 2.629 ( -1.181 -3.601 5.225) 6.455 3.668 ( 1.219 4.587 -0.734) 4.803 4.602 ( 8.846 8.786 -4.921) 13.404 4.784 ( -3.842 6.761 4.551) 9.010 5.033 ( -1.506 -1.526 -0.706) 2.257 5.334 ( -1.323 -5.163 4.356) 6.884 5.577 ( -0.579 -1.850 -0.238) 1.953 5.987 ( 0.393 2.588 -1.758) 3.153 6.393 ( 0.793 1.131 -0.751) 1.573 6.987 ( 0.648 -1.194 -0.492) 1.445 7.189 ( -0.939 -0.965 0.729) 1.532 7.352 ( -1.184 -3.395 -1.027) 3.739 7.551 ( 0.107 -0.537 0.382) 0.668 7.797 ( 0.755 2.185 0.229) 2.323 ======================= Grid point 124 (86/126) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -4.308 4.278 -4.178) 7.370 1.404 ( 1.300 0.862 -2.877) 3.273 1.552 ( -1.268 -5.138 1.128) 5.411 1.680 ( 5.148 -2.179 -0.235) 5.595 1.932 ( 0.661 0.656 3.814) 3.926 2.098 ( 1.834 -2.374 -4.554) 5.453 2.359 ( 1.482 -0.990 -0.667) 1.903 2.570 ( 1.575 -1.678 6.197) 6.611 3.727 ( -1.826 1.732 -1.630) 2.999 4.803 ( -4.744 0.373 -3.738) 6.052 4.863 ( -2.297 6.416 2.711) 7.334 4.995 ( -0.041 3.062 1.365) 3.353 5.204 ( 3.228 -6.425 1.054) 7.267 5.556 ( 0.560 -0.341 0.168) 0.677 6.026 ( -0.556 0.877 -1.005) 1.445 6.413 ( -0.145 0.002 0.010) 0.145 6.975 ( 0.707 -0.784 -0.048) 1.057 7.172 ( -0.384 0.350 0.054) 0.523 7.305 ( 2.376 -1.833 0.268) 3.013 7.542 ( 0.173 -0.450 0.233) 0.536 7.832 ( -1.191 1.087 -0.128) 1.617 ======================= Grid point 125 (87/126) ======================= q-point: (-0.26 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -2.938 -1.520 -0.336) 3.325 1.432 ( -2.656 -3.158 -1.236) 4.308 1.561 ( 4.412 3.647 0.083) 5.725 1.743 ( 4.298 -0.215 -1.719) 4.634 1.915 ( 0.121 -1.330 1.546) 2.043 2.125 ( 4.676 0.353 -4.363) 6.405 2.460 ( 5.346 3.324 -1.327) 6.433 2.621 ( 3.011 0.923 5.285) 6.152 3.666 ( -4.663 -1.022 -1.054) 4.888 4.562 ( -9.806 -6.742 -4.647) 12.776 4.870 ( -5.098 2.962 5.570) 8.111 5.013 ( 1.542 -1.678 1.915) 2.977 5.290 ( 3.310 3.474 -1.230) 4.953 5.587 ( 2.542 0.527 0.711) 2.692 5.997 ( -1.984 -0.726 -0.668) 2.216 6.391 ( -1.194 -0.566 -1.137) 1.743 6.993 ( 1.685 -0.233 -0.602) 1.805 7.172 ( -0.150 0.186 0.356) 0.428 7.375 ( 4.675 0.923 0.922) 4.853 7.546 ( 0.463 0.391 -0.458) 0.760 7.791 ( -2.828 -0.771 -0.294) 2.946 ======================= Grid point 138 (88/126) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 1.815 13.125 0.000) 13.250 1.171 ( -0.672 16.112 0.000) 16.126 1.448 ( -1.691 4.819 0.000) 5.107 1.827 ( -1.534 4.124 0.000) 4.400 2.027 ( -0.606 1.065 0.000) 1.225 2.207 ( 2.552 4.535 0.000) 5.204 2.631 ( -0.718 -3.559 -0.000) 3.631 2.845 ( 0.543 -0.654 -0.000) 0.850 3.495 ( 0.482 -2.098 -0.000) 2.153 4.092 ( -0.721 3.472 0.000) 3.546 4.859 ( 1.831 -8.105 -0.000) 8.309 5.037 ( 0.081 -2.723 -0.000) 2.724 5.540 ( -5.177 -4.541 -0.000) 6.886 5.655 ( 2.857 1.843 0.000) 3.400 5.830 ( 1.038 0.145 -0.000) 1.048 6.258 ( 0.037 2.018 0.000) 2.018 7.037 ( 0.673 2.389 0.000) 2.482 7.205 ( -1.744 1.689 0.000) 2.428 7.463 ( 0.688 2.444 0.000) 2.539 7.500 ( 1.326 -3.072 -0.000) 3.346 7.840 ( -1.151 -0.782 -0.000) 1.392 ======================= Grid point 139 (89/126) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -4.032 2.284 0.000) 4.634 1.321 ( 3.743 4.855 0.000) 6.131 1.612 ( 4.957 7.740 0.000) 9.191 1.807 ( -0.657 0.021 0.000) 0.658 2.044 ( -6.478 1.785 0.000) 6.720 2.273 ( -4.999 2.432 0.000) 5.559 2.573 ( -1.224 0.459 0.000) 1.308 2.804 ( -3.229 0.188 0.000) 3.235 3.470 ( 3.411 -4.126 -0.000) 5.353 4.224 ( 3.944 7.243 0.000) 8.247 4.778 ( 5.472 -7.352 -0.000) 9.165 5.030 ( 1.914 0.537 -0.000) 1.988 5.348 ( -3.862 -5.953 -0.000) 7.096 5.698 ( -0.553 0.245 0.000) 0.605 5.880 ( 2.421 1.021 0.000) 2.628 6.318 ( 0.379 3.550 0.000) 3.571 7.049 ( -1.407 -0.111 0.000) 1.412 7.208 ( -1.407 1.652 0.000) 2.170 7.496 ( 0.924 1.052 0.000) 1.401 7.524 ( 1.746 0.246 -0.000) 1.763 7.771 ( -3.295 -0.970 0.000) 3.435 ======================= Grid point 140 (90/126) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -1.815 0.561 0.000) 1.900 1.491 ( 1.393 4.408 0.000) 4.623 1.613 ( -6.353 -2.812 -0.000) 6.947 1.842 ( -6.450 2.681 0.000) 6.985 1.991 ( 4.303 2.890 0.000) 5.184 2.150 ( -8.495 1.648 0.000) 8.653 2.519 ( -4.442 -1.184 0.000) 4.597 2.760 ( -1.497 -0.446 0.000) 1.562 3.494 ( 6.173 -3.083 -0.000) 6.900 4.479 ( 5.994 7.006 0.000) 9.220 4.762 ( 6.970 -7.395 -0.000) 10.162 5.129 ( 2.008 3.021 0.000) 3.627 5.161 ( -1.978 -5.438 -0.000) 5.787 5.658 ( -3.288 0.291 0.000) 3.301 5.944 ( 2.227 0.404 -0.000) 2.264 6.398 ( 0.241 3.555 0.000) 3.563 7.008 ( -0.916 -0.912 -0.000) 1.293 7.205 ( -1.791 0.874 0.000) 1.993 7.515 ( -3.488 0.304 0.000) 3.501 7.540 ( -0.180 2.202 0.000) 2.209 7.733 ( 1.439 -0.326 -0.000) 1.476 ======================= Grid point 141 (91/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -4.452 1.733 0.000) 4.777 1.378 ( -0.409 1.867 0.000) 1.911 1.684 ( 1.327 5.317 0.000) 5.480 1.811 ( -3.713 3.598 0.000) 5.170 2.044 ( -5.640 5.333 0.000) 7.762 2.111 ( -0.235 1.018 0.000) 1.045 2.399 ( -3.614 -1.591 -0.000) 3.948 2.729 ( 1.127 -1.816 -0.000) 2.137 3.547 ( 4.808 -3.528 -0.000) 5.963 4.643 ( 4.197 -2.722 -0.000) 5.003 4.748 ( 3.862 -5.222 -0.000) 6.495 4.976 ( -3.475 -3.174 -0.000) 4.707 5.295 ( 4.876 3.505 0.000) 6.005 5.614 ( -2.764 1.700 0.000) 3.245 5.960 ( -0.094 -1.304 -0.000) 1.307 6.446 ( -1.223 1.920 0.000) 2.277 7.007 ( 0.791 1.107 0.000) 1.361 7.160 ( -1.725 -1.473 -0.000) 2.269 7.453 ( -5.196 3.028 0.000) 6.014 7.582 ( -0.081 2.212 0.000) 2.214 7.763 ( 2.125 -1.237 -0.000) 2.459 ======================= Grid point 143 (92/126) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -2.431 2.329 0.000) 3.366 1.572 ( 5.326 6.389 0.000) 8.318 1.739 ( -1.011 -0.452 -0.000) 1.107 1.772 ( -4.824 -1.413 0.000) 5.027 2.076 ( -5.483 6.727 0.000) 8.678 2.129 ( -0.685 5.834 0.000) 5.874 2.372 ( 0.006 3.046 0.000) 3.046 2.748 ( 2.282 0.280 -0.000) 2.299 3.531 ( 2.371 -4.881 -0.000) 5.426 4.504 ( -6.187 -6.996 -0.000) 9.339 4.701 ( 5.017 -7.020 -0.000) 8.629 4.952 ( 0.995 0.703 0.000) 1.219 5.442 ( 6.095 0.113 -0.000) 6.096 5.621 ( -1.828 3.367 0.000) 3.831 5.895 ( -2.145 -2.416 -0.000) 3.231 6.415 ( -3.584 -0.175 0.000) 3.588 7.048 ( -1.567 2.448 0.000) 2.906 7.148 ( 3.877 -0.523 -0.000) 3.912 7.428 ( -3.831 3.165 0.000) 4.969 7.593 ( -1.598 -0.385 0.000) 1.644 7.777 ( 1.335 0.166 -0.000) 1.345 ======================= Grid point 144 (93/126) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -4.344 3.432 0.000) 5.536 1.532 ( -11.011 -6.404 -0.000) 12.738 1.571 ( -2.411 -5.517 -0.000) 6.021 1.814 ( 5.995 1.270 -0.000) 6.128 2.093 ( -7.542 5.167 0.000) 9.142 2.212 ( -4.010 5.847 0.000) 7.090 2.518 ( 3.976 5.537 0.000) 6.817 2.802 ( 0.286 2.173 0.000) 2.192 3.483 ( 2.240 -3.730 -0.000) 4.351 4.246 ( -6.843 -4.754 -0.000) 8.332 4.710 ( 6.831 -2.909 -0.000) 7.424 4.989 ( 1.997 0.156 -0.000) 2.003 5.523 ( 6.118 -3.750 -0.000) 7.176 5.649 ( -2.193 2.759 0.000) 3.524 5.828 ( -1.011 -0.387 -0.000) 1.083 6.325 ( -3.903 -0.735 0.000) 3.971 7.052 ( -1.767 1.618 0.000) 2.396 7.227 ( 2.090 0.287 -0.000) 2.110 7.431 ( -0.775 2.310 0.000) 2.437 7.522 ( -1.940 -2.044 -0.000) 2.818 7.820 ( 0.876 1.268 0.000) 1.542 ======================= Grid point 148 (94/126) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -0.185 -0.313 -5.420) 5.432 1.513 ( -2.021 5.602 1.728) 6.201 1.719 ( -0.422 0.431 0.188) 0.632 1.860 ( 2.394 2.943 7.951) 8.809 2.115 ( -3.548 -2.178 -3.301) 5.313 2.374 ( 1.379 3.054 -2.060) 3.934 2.554 ( 1.569 -1.140 0.636) 2.041 2.800 ( 1.460 -2.984 -0.073) 3.323 3.346 ( -1.607 -4.347 0.308) 4.645 4.323 ( 0.109 2.574 -1.269) 2.872 4.551 ( 0.790 0.297 -2.011) 2.181 5.035 ( 2.283 1.273 2.705) 3.762 5.327 ( -4.127 -4.935 0.380) 6.444 5.725 ( 0.592 1.781 -0.228) 1.891 5.859 ( 0.919 0.501 0.503) 1.161 6.391 ( -0.359 4.422 -1.342) 4.635 7.056 ( -1.280 -1.440 0.112) 1.929 7.209 ( 2.009 -1.766 0.219) 2.684 7.514 ( 0.498 1.582 -0.508) 1.735 7.543 ( 0.018 3.994 0.640) 4.045 7.780 ( -1.070 -1.509 -1.454) 2.352 ======================= Grid point 149 (95/126) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -1.648 2.908 -9.515) 10.085 1.555 ( -4.363 -0.016 -4.372) 6.177 1.681 ( -0.407 -0.400 3.468) 3.514 1.900 ( -1.696 -1.395 -0.271) 2.213 2.048 ( 1.391 1.321 3.926) 4.370 2.345 ( -4.061 0.524 -0.612) 4.141 2.499 ( -3.361 -2.896 -0.529) 4.468 2.777 ( 0.539 -2.358 0.143) 2.423 3.294 ( 5.897 -4.751 2.970) 8.134 4.322 ( 5.470 -6.584 -3.530) 9.259 4.700 ( 0.483 9.717 -0.116) 9.729 5.136 ( 0.338 0.474 1.720) 1.816 5.162 ( -0.944 -1.638 2.294) 2.973 5.730 ( -2.491 0.861 -1.102) 2.857 5.903 ( 2.411 0.369 0.685) 2.534 6.471 ( -0.832 4.618 -1.811) 5.030 6.991 ( -0.672 -2.108 0.134) 2.217 7.205 ( 1.080 -2.535 0.361) 2.778 7.540 ( 0.562 1.551 -1.042) 1.951 7.630 ( -2.586 4.230 -1.689) 5.238 7.730 ( -0.725 0.087 0.299) 0.789 ======================= Grid point 150 (96/126) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -4.729 3.348 -12.213) 13.518 1.399 ( 0.463 1.342 -3.588) 3.858 1.750 ( 0.677 2.463 0.581) 2.620 1.884 ( 0.465 -0.404 0.992) 1.168 2.056 ( 0.142 -1.749 -3.942) 4.314 2.306 ( -3.378 2.467 3.799) 5.651 2.424 ( 0.175 0.986 1.889) 2.138 2.718 ( -0.687 -2.616 3.042) 4.071 3.340 ( 7.536 -5.590 2.309) 9.663 4.304 ( 6.700 -7.335 -3.567) 10.555 4.839 ( -4.469 5.889 0.465) 7.408 5.005 ( -3.045 -1.665 1.803) 3.911 5.260 ( 3.502 0.623 1.515) 3.866 5.700 ( -2.247 1.641 -1.475) 3.150 5.937 ( 0.733 -0.779 1.143) 1.565 6.518 ( -2.521 3.079 -1.649) 4.307 6.982 ( 2.157 0.125 -0.213) 2.171 7.146 ( -0.374 -3.563 0.601) 3.633 7.583 ( -3.391 1.341 -2.052) 4.184 7.618 ( 0.805 2.547 -1.239) 2.944 7.748 ( -1.853 1.687 0.297) 2.524 ======================= Grid point 151 (97/126) ======================= q-point: (-0.62 -0.18 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -2.038 1.607 -7.928) 8.342 1.592 ( 4.548 4.540 -1.127) 6.525 1.696 ( -4.331 -1.867 -3.303) 5.758 1.886 ( -1.434 1.102 5.643) 5.925 2.078 ( 4.018 -0.417 -5.731) 7.012 2.329 ( -1.223 5.094 0.426) 5.256 2.496 ( -0.384 3.810 3.906) 5.470 2.699 ( 3.611 -0.722 1.861) 4.126 3.345 ( 5.083 -6.114 1.459) 8.084 4.304 ( 6.029 -4.979 -3.705) 8.652 4.707 ( -10.127 -0.998 0.751) 10.204 5.008 ( -0.898 2.753 2.623) 3.907 5.309 ( 3.911 -2.604 0.320) 4.709 5.714 ( -1.111 2.714 -0.907) 3.070 5.897 ( -1.461 -1.833 0.868) 2.500 6.484 ( -4.405 0.472 -1.816) 4.789 7.050 ( 2.799 -1.066 -0.351) 3.016 7.112 ( 1.534 1.552 1.000) 2.400 7.537 ( -2.247 0.485 -0.961) 2.492 7.644 ( -5.047 1.163 -0.337) 5.190 7.744 ( 1.722 0.473 -1.207) 2.155 ======================= Grid point 157 (98/126) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.038 1.301 -15.231) 15.286 1.409 ( -1.564 -7.788 -10.404) 13.090 1.745 ( 0.793 -0.277 -0.356) 0.912 1.856 ( -0.058 -2.606 -2.175) 3.395 2.028 ( 3.057 -3.560 1.355) 4.884 2.194 ( -2.742 -6.570 -8.429) 11.033 2.584 ( 0.251 1.959 2.904) 3.512 2.716 ( 0.452 -2.165 5.918) 6.317 3.293 ( -0.472 -2.505 7.314) 7.746 4.136 ( 0.177 -1.461 -1.675) 2.229 4.916 ( -0.515 10.093 0.933) 10.149 5.150 ( 1.997 1.424 -0.057) 2.453 5.239 ( -1.523 -1.525 6.024) 6.398 5.681 ( 0.203 -3.227 -2.781) 4.265 5.949 ( -0.187 3.834 0.808) 3.923 6.528 ( -0.222 5.780 -4.389) 7.261 6.971 ( -1.460 -2.502 0.366) 2.920 7.111 ( 2.185 -4.149 1.286) 4.862 7.517 ( -0.364 0.555 -3.205) 3.273 7.626 ( -0.581 -2.482 -3.570) 4.386 7.823 ( 0.405 6.298 0.871) 6.371 ======================= Grid point 158 (99/126) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -3.191 1.999 -17.623) 18.020 1.212 ( 3.362 -1.176 -12.578) 13.072 1.724 ( 3.336 -3.827 -5.042) 7.155 1.877 ( -0.251 1.304 -0.302) 1.361 1.946 ( -0.264 -2.665 -1.932) 3.302 2.145 ( 6.907 -5.234 -6.062) 10.576 2.604 ( -2.262 1.920 6.819) 7.436 2.694 ( 1.753 -1.796 4.691) 5.320 3.269 ( 2.760 -2.479 8.304) 9.095 4.130 ( 0.354 -0.434 -0.386) 0.680 5.057 ( -4.405 5.657 -0.003) 7.170 5.106 ( -2.803 1.135 2.837) 4.146 5.251 ( 1.809 -1.417 4.575) 5.120 5.638 ( 2.073 -2.173 -3.954) 4.965 5.999 ( -2.208 2.334 1.617) 3.596 6.603 ( -4.438 4.547 -3.957) 7.485 6.936 ( 1.713 -0.249 -0.098) 1.734 7.060 ( 2.856 -4.786 1.643) 5.810 7.544 ( 0.561 -0.006 -4.707) 4.741 7.570 ( 1.197 -1.183 -3.422) 3.813 7.897 ( -4.177 3.982 0.548) 5.797 ======================= Grid point 166 (100/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -0.000 -0.000 -19.763) 19.763 0.834 ( -0.000 -0.000 -19.763) 19.763 1.151 ( -0.000 -0.000 -28.672) 28.672 1.897 ( -0.000 -0.000 -0.165) 0.165 1.897 ( -0.000 -0.000 -0.165) 0.165 2.061 ( 0.000 0.000 3.911) 3.911 2.777 ( 0.000 0.000 5.945) 5.945 2.777 ( 0.000 0.000 5.945) 5.945 3.383 ( 0.000 0.000 8.752) 8.752 4.121 ( -0.000 -0.000 -2.480) 2.480 5.171 ( -0.000 -0.000 -0.147) 0.147 5.171 ( -0.000 -0.000 -0.147) 0.147 5.343 ( 0.000 0.000 5.225) 5.225 5.523 ( 0.000 0.000 2.231) 2.231 6.081 ( -0.000 -0.000 -0.971) 0.971 6.732 ( -0.000 -0.000 -1.637) 1.637 6.914 ( -0.000 -0.000 -0.138) 0.138 6.914 ( -0.000 -0.000 -0.138) 0.138 7.437 ( -0.000 -0.000 -4.854) 4.854 7.437 ( -0.000 -0.000 -4.854) 4.854 8.007 ( 0.000 0.000 0.770) 0.770 ======================= Grid point 170 (101/126) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 1.650 4.081 -3.569) 5.667 1.444 ( -2.193 -2.954 0.259) 3.689 1.539 ( 1.914 -2.748 -0.712) 3.424 1.665 ( -3.090 -1.709 -1.030) 3.678 1.919 ( 0.545 1.682 2.662) 3.196 2.076 ( -0.291 -0.239 -5.687) 5.699 2.375 ( -2.954 -2.409 -0.314) 3.825 2.572 ( -1.664 -1.876 6.680) 7.135 3.729 ( 1.627 1.558 -1.470) 2.690 4.746 ( 8.323 5.485 -5.519) 11.394 4.903 ( -1.863 3.422 2.800) 4.798 5.016 ( 1.056 0.893 3.318) 3.595 5.205 ( -4.057 -6.841 1.244) 8.050 5.557 ( -0.647 -0.379 0.263) 0.795 6.023 ( 0.756 1.073 -1.228) 1.798 6.409 ( 0.607 0.497 -0.481) 0.920 6.971 ( -0.439 -0.369 -0.435) 0.720 7.177 ( 0.182 -0.252 0.576) 0.655 7.302 ( -2.248 -1.493 -0.047) 2.699 7.541 ( -0.084 -0.323 0.123) 0.355 7.832 ( 1.196 1.069 -0.124) 1.609 ======================= Grid point 184 (102/126) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 3.122 4.094 0.000) 5.149 1.396 ( -6.782 6.063 0.000) 9.097 1.531 ( 1.773 9.059 0.000) 9.231 1.823 ( -0.315 -3.298 -0.000) 3.313 2.127 ( -1.571 5.011 0.000) 5.252 2.298 ( 2.208 5.294 0.000) 5.736 2.583 ( 0.870 -1.830 -0.000) 2.026 2.834 ( 0.475 -0.746 -0.000) 0.884 3.436 ( -0.445 -3.944 -0.000) 3.969 4.191 ( -0.659 6.895 0.000) 6.926 4.701 ( 1.964 -8.025 -0.000) 8.262 5.000 ( 1.053 -0.890 -0.000) 1.379 5.435 ( -4.897 -5.842 -0.000) 7.623 5.689 ( 1.352 1.765 0.000) 2.223 5.840 ( 1.503 0.757 0.000) 1.682 6.317 ( -0.169 3.896 0.000) 3.900 7.066 ( -0.182 0.475 0.000) 0.509 7.227 ( -0.399 0.137 0.000) 0.422 7.470 ( 1.730 0.636 0.000) 1.843 7.501 ( 0.109 1.492 0.000) 1.496 7.822 ( -1.339 -1.108 -0.000) 1.738 ======================= Grid point 185 (103/126) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -2.165 0.484 0.000) 2.218 1.460 ( 0.333 6.709 0.000) 6.717 1.710 ( -2.480 0.485 0.000) 2.527 1.834 ( 4.913 3.363 0.000) 5.954 2.037 ( -7.049 -1.686 0.000) 7.248 2.310 ( -7.218 1.482 0.000) 7.369 2.574 ( -0.957 -1.176 -0.000) 1.516 2.803 ( -1.906 -0.513 0.000) 1.974 3.376 ( 5.012 -5.392 -0.000) 7.361 4.377 ( 4.120 6.642 0.000) 7.816 4.639 ( 5.135 -4.981 -0.000) 7.154 5.063 ( 3.488 2.506 0.000) 4.295 5.234 ( -4.363 -5.479 -0.000) 7.004 5.713 ( -2.037 1.253 0.000) 2.391 5.894 ( 2.676 0.345 -0.000) 2.698 6.398 ( -0.206 4.484 0.000) 4.489 7.029 ( -1.216 -1.753 -0.000) 2.134 7.228 ( -0.170 0.023 0.000) 0.171 7.524 ( 0.320 0.947 0.000) 1.000 7.551 ( 0.696 3.580 0.000) 3.647 7.751 ( -2.704 -1.120 -0.000) 2.926 ======================= Grid point 186 (104/126) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -1.928 5.924 0.000) 6.230 1.476 ( -8.467 -4.216 -0.000) 9.459 1.641 ( 2.474 4.924 0.000) 5.510 1.884 ( -3.100 0.881 0.000) 3.223 2.046 ( 3.847 2.679 0.000) 4.687 2.193 ( -7.281 2.759 0.000) 7.787 2.477 ( -3.536 -2.913 -0.000) 4.581 2.732 ( -1.691 -2.411 -0.000) 2.945 3.422 ( 7.880 -4.413 -0.000) 9.031 4.502 ( 8.383 -6.664 -0.000) 10.709 4.714 ( 0.808 4.773 0.000) 4.841 5.052 ( -4.036 -4.511 -0.000) 6.053 5.204 ( 4.317 3.211 0.000) 5.380 5.677 ( -3.543 1.566 0.000) 3.874 5.942 ( 1.917 -0.584 -0.000) 2.003 6.467 ( -1.070 3.519 0.000) 3.678 6.990 ( 0.551 -0.755 -0.000) 0.934 7.198 ( -1.462 -1.846 -0.000) 2.355 7.546 ( -2.851 2.918 0.000) 4.080 7.588 ( -1.668 2.357 0.000) 2.888 7.728 ( 1.147 0.049 -0.000) 1.148 ======================= Grid point 188 (105/126) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -5.798 1.776 0.000) 6.064 1.484 ( 3.610 7.075 0.000) 7.943 1.760 ( -0.184 2.124 0.000) 2.132 1.834 ( -2.293 -1.128 -0.000) 2.555 2.131 ( 0.498 1.543 0.000) 1.622 2.169 ( -3.875 6.748 0.000) 7.782 2.394 ( -2.058 1.692 0.000) 2.665 2.694 ( 2.644 -1.575 -0.000) 3.078 3.458 ( 5.382 -5.659 -0.000) 7.809 4.492 ( 6.922 -9.194 -0.000) 11.508 4.717 ( -6.099 -0.771 0.000) 6.148 4.951 ( -0.910 0.376 0.000) 0.985 5.332 ( 5.052 0.253 -0.000) 5.059 5.662 ( -2.497 3.092 0.000) 3.975 5.927 ( -0.867 -2.020 -0.000) 2.198 6.479 ( -2.984 1.474 0.000) 3.328 7.037 ( 2.801 2.029 0.000) 3.459 7.119 ( -1.095 -2.491 -0.000) 2.721 7.514 ( -4.727 2.752 0.000) 5.470 7.623 ( -1.411 1.742 0.000) 2.242 7.747 ( 1.434 -0.149 -0.000) 1.442 ======================= Grid point 190 (106/126) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -2.063 2.888 0.000) 3.549 1.624 ( -2.768 -3.688 -0.000) 4.611 1.705 ( -0.676 0.521 0.000) 0.853 1.731 ( -3.308 -1.403 -0.000) 3.593 2.169 ( -0.459 2.056 0.000) 2.106 2.297 ( -4.122 9.803 0.000) 10.634 2.451 ( 2.542 4.286 0.000) 4.983 2.767 ( 3.425 1.578 0.000) 3.771 3.427 ( 3.696 -5.533 -0.000) 6.654 4.383 ( -5.070 -4.851 -0.000) 7.017 4.599 ( 2.597 -3.362 -0.000) 4.249 4.969 ( 0.118 1.218 0.000) 1.224 5.406 ( 5.755 -3.374 -0.000) 6.671 5.687 ( -1.873 3.090 0.000) 3.613 5.858 ( -1.796 -1.217 -0.000) 2.170 6.410 ( -4.678 -0.295 0.000) 4.687 7.075 ( -0.533 -0.155 0.000) 0.555 7.159 ( 4.140 1.997 0.000) 4.597 7.482 ( -3.715 2.416 0.000) 4.432 7.565 ( -2.798 -1.948 -0.000) 3.409 7.795 ( 1.661 1.007 0.000) 1.943 ======================= Grid point 195 (107/126) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -0.001 2.245 -9.496) 9.758 1.608 ( -1.656 2.797 -1.342) 3.517 1.685 ( 0.107 -1.610 -0.189) 1.624 1.920 ( 1.380 1.674 6.070) 6.446 2.044 ( -2.171 -4.704 -2.263) 5.654 2.387 ( 0.201 -1.485 -3.555) 3.858 2.546 ( -0.167 0.345 2.572) 2.601 2.719 ( 3.656 -5.087 -0.047) 6.265 3.256 ( -2.125 -4.846 3.189) 6.178 4.261 ( 0.550 -5.770 -3.085) 6.566 4.696 ( -0.149 11.112 0.156) 11.114 5.071 ( 3.626 2.169 3.022) 5.195 5.241 ( -4.237 -3.697 0.735) 5.671 5.751 ( 0.643 0.566 -1.442) 1.677 5.875 ( 0.000 1.295 1.041) 1.662 6.484 ( -0.401 5.135 -2.067) 5.550 7.015 ( -1.744 -2.549 0.255) 3.099 7.164 ( 2.905 -2.891 0.465) 4.125 7.536 ( -0.164 1.316 -1.100) 1.723 7.656 ( -0.157 6.556 -0.638) 6.589 7.746 ( -0.500 -1.694 -0.920) 1.991 ======================= Grid point 196 (108/126) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -0.197 5.471 -12.352) 13.511 1.479 ( -6.488 -5.479 -6.875) 10.926 1.727 ( 1.031 3.254 2.267) 4.098 1.865 ( 0.286 -1.673 -0.729) 1.848 2.042 ( 2.378 -1.966 2.678) 4.086 2.331 ( -0.286 -1.664 -4.536) 4.840 2.468 ( -4.259 -0.200 4.269) 6.034 2.710 ( 2.398 -4.343 0.829) 5.030 3.201 ( 5.572 -4.699 5.371) 9.054 4.199 ( 3.881 -5.347 -1.759) 6.837 4.893 ( -1.361 9.374 0.128) 9.474 5.086 ( -4.722 -2.341 2.022) 5.645 5.195 ( 3.209 1.573 1.583) 3.909 5.736 ( -1.232 -0.259 -2.980) 3.235 5.917 ( 0.895 1.161 2.269) 2.701 6.564 ( -2.096 4.895 -1.970) 5.678 6.955 ( 0.498 -1.492 0.026) 1.573 7.134 ( 1.606 -4.609 0.652) 4.924 7.581 ( 1.284 2.446 -2.183) 3.520 7.655 ( -2.687 -1.182 -2.365) 3.769 7.791 ( -1.935 5.319 0.623) 5.694 ======================= Grid point 197 (109/126) ======================= q-point: (-0.57 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -5.049 0.566 -11.576) 12.642 1.490 ( 5.221 5.570 -4.834) 9.036 1.764 ( -1.503 -1.141 -1.419) 2.361 1.889 ( 0.933 1.527 4.160) 4.528 2.002 ( 2.708 -3.590 -5.254) 6.916 2.337 ( 0.589 0.855 -0.487) 1.147 2.482 ( 1.452 4.792 1.989) 5.388 2.653 ( 1.235 -3.862 4.291) 5.904 3.231 ( 6.406 -5.232 4.082) 9.224 4.194 ( 4.870 -3.816 -1.755) 6.431 4.906 ( -9.689 0.838 0.194) 9.727 5.026 ( -0.857 3.857 2.542) 4.698 5.247 ( 2.548 -1.962 0.941) 3.350 5.729 ( -0.292 1.193 -2.901) 3.150 5.921 ( -1.113 -0.735 2.227) 2.596 6.570 ( -4.466 2.049 -1.953) 5.287 6.987 ( 3.123 -0.113 -0.045) 3.125 7.084 ( 1.759 -1.890 0.720) 2.681 7.581 ( -2.325 -0.762 -1.972) 3.143 7.671 ( 2.211 2.108 -2.232) 3.783 7.787 ( -5.639 1.919 0.319) 5.966 ======================= Grid point 204 (110/126) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.268 4.637 -17.188) 17.804 1.247 ( -0.637 -7.868 -13.078) 15.276 1.671 ( 0.274 -5.210 -10.186) 11.444 1.874 ( -0.470 2.462 0.005) 2.506 1.948 ( 1.271 -3.943 -0.758) 4.212 2.078 ( -0.779 -4.597 -6.329) 7.861 2.628 ( 0.180 2.193 6.035) 6.424 2.674 ( -0.081 -1.983 6.850) 7.131 3.241 ( -0.080 -2.501 8.869) 9.215 4.129 ( 0.019 0.327 0.426) 0.537 5.085 ( -0.120 6.944 1.513) 7.108 5.167 ( 0.263 0.535 -0.145) 0.614 5.218 ( -0.128 -1.074 6.370) 6.461 5.614 ( 0.022 -3.149 -4.718) 5.672 6.023 ( -0.036 3.339 2.230) 4.015 6.656 ( -0.007 7.269 -3.665) 8.141 6.930 ( -0.852 -1.593 0.223) 1.820 7.011 ( 0.966 -6.110 1.361) 6.334 7.530 ( -0.203 0.618 -4.785) 4.829 7.568 ( 0.040 -2.848 -4.515) 5.338 7.939 ( 0.050 4.876 0.717) 4.929 ======================= Grid point 231 (111/126) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 1.163 1.226 0.000) 1.689 1.512 ( -5.401 6.134 0.000) 8.173 1.714 ( 0.828 7.118 0.000) 7.166 1.759 ( 2.769 -2.289 -0.000) 3.592 2.152 ( -3.815 -1.847 -0.000) 4.238 2.398 ( -0.753 4.027 0.000) 4.097 2.542 ( 4.456 -2.621 -0.000) 5.170 2.803 ( 1.692 -2.722 -0.000) 3.205 3.343 ( -2.022 -5.535 -0.000) 5.893 4.334 ( -0.026 5.155 0.000) 5.155 4.576 ( 1.131 -2.292 -0.000) 2.556 5.004 ( 2.452 1.173 0.000) 2.718 5.324 ( -4.724 -5.358 -0.000) 7.143 5.727 ( 0.729 2.139 0.000) 2.260 5.854 ( 1.024 0.602 0.000) 1.188 6.404 ( -0.356 4.944 0.000) 4.957 7.055 ( -1.416 -1.538 -0.000) 2.091 7.207 ( 2.209 -1.949 -0.000) 2.946 7.519 ( 1.071 1.781 0.000) 2.078 7.536 ( -0.438 4.535 0.000) 4.556 7.795 ( -1.240 -1.627 -0.000) 2.045 ======================= Grid point 232 (112/126) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -1.825 5.274 0.000) 5.581 1.585 ( -0.661 6.165 0.000) 6.200 1.654 ( -4.679 -4.943 -0.000) 6.807 1.895 ( 2.506 1.774 0.000) 3.070 2.002 ( -1.223 -1.647 -0.000) 2.051 2.336 ( -6.957 1.359 0.000) 7.089 2.520 ( -0.734 -4.091 -0.000) 4.156 2.774 ( -1.228 -2.649 -0.000) 2.920 3.265 ( 6.895 -5.978 -0.000) 9.126 4.358 ( 5.858 -6.835 -0.000) 9.002 4.702 ( 0.515 9.412 0.000) 9.426 5.102 ( 1.863 -0.225 -0.000) 1.876 5.157 ( -2.365 -0.852 -0.000) 2.514 5.742 ( -2.821 1.609 0.000) 3.247 5.894 ( 2.634 -0.224 -0.000) 2.643 6.488 ( -1.063 4.786 0.000) 4.902 6.990 ( -0.563 -2.055 -0.000) 2.130 7.202 ( 1.133 -2.694 -0.000) 2.923 7.550 ( 0.496 2.085 0.000) 2.143 7.645 ( -2.107 5.232 0.000) 5.641 7.730 ( -1.349 -0.745 -0.000) 1.541 ======================= Grid point 234 (113/126) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -8.419 0.540 0.000) 8.436 1.436 ( 1.082 4.812 0.000) 4.932 1.733 ( 2.317 4.092 0.000) 4.702 1.874 ( -1.300 -1.790 -0.000) 2.212 2.084 ( 4.144 0.719 -0.000) 4.206 2.253 ( -5.039 3.447 0.000) 6.105 2.433 ( -1.347 -0.605 -0.000) 1.477 2.672 ( -0.702 -3.654 -0.000) 3.721 3.320 ( 8.638 -6.106 -0.000) 10.578 4.341 ( 7.613 -8.181 -0.000) 11.175 4.834 ( -4.902 5.962 0.000) 7.718 4.987 ( -2.971 -1.960 -0.000) 3.559 5.247 ( 3.798 0.946 -0.000) 3.914 5.716 ( -2.997 2.377 0.000) 3.825 5.923 ( 1.222 -1.331 -0.000) 1.807 6.533 ( -2.668 3.220 0.000) 4.182 6.984 ( 2.261 0.140 -0.000) 2.266 7.140 ( -0.429 -3.689 -0.000) 3.714 7.603 ( -4.203 1.236 0.000) 4.381 7.630 ( 0.812 3.093 0.000) 3.198 7.745 ( -1.543 1.766 0.000) 2.345 ======================= Grid point 236 (114/126) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -4.986 2.565 0.000) 5.607 1.603 ( 3.351 4.744 0.000) 5.808 1.741 ( -3.801 -4.368 -0.000) 5.790 1.808 ( -1.962 0.054 0.000) 1.963 2.139 ( 3.260 -1.214 -0.000) 3.479 2.328 ( 0.561 9.275 0.000) 9.292 2.450 ( -2.324 2.806 0.000) 3.643 2.676 ( 5.422 0.252 -0.000) 5.428 3.333 ( 6.058 -6.798 -0.000) 9.106 4.343 ( 6.523 -5.530 -0.000) 8.552 4.701 ( -10.221 -0.646 0.000) 10.241 4.980 ( -1.025 2.358 0.000) 2.571 5.307 ( 4.329 -2.694 -0.000) 5.099 5.724 ( -1.979 3.082 0.000) 3.663 5.887 ( -0.992 -1.955 -0.000) 2.192 6.501 ( -4.565 0.697 0.000) 4.618 7.054 ( 3.156 -1.933 -0.000) 3.701 7.101 ( 1.198 2.331 0.000) 2.621 7.546 ( -2.780 0.598 0.000) 2.843 7.647 ( -5.420 0.907 0.000) 5.495 7.757 ( 2.005 0.776 0.000) 2.150 ======================= Grid point 243 (115/126) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.472 3.943 -12.579) 13.191 1.553 ( 0.027 -5.737 -4.545) 7.320 1.729 ( -1.464 2.824 0.606) 3.238 1.902 ( -3.283 -2.648 -1.403) 4.445 1.969 ( 3.571 -2.241 3.177) 5.279 2.341 ( -0.387 -2.761 -5.547) 6.208 2.551 ( -2.826 -0.285 2.537) 3.809 2.620 ( 4.930 -4.571 1.693) 6.933 3.160 ( -1.344 -4.926 6.400) 8.187 4.159 ( 0.192 -4.265 -0.825) 4.348 4.906 ( -0.319 9.651 0.231) 9.659 5.109 ( 3.684 1.612 3.278) 5.188 5.190 ( -3.512 -1.483 0.198) 3.817 5.744 ( 0.325 -1.116 -3.849) 4.020 5.911 ( -0.226 2.243 3.014) 3.764 6.589 ( -0.200 5.673 -2.148) 6.070 6.965 ( -1.432 -2.441 0.279) 2.843 7.093 ( 2.085 -4.398 0.609) 4.905 7.570 ( -0.133 2.022 -2.192) 2.985 7.687 ( -0.467 -2.308 -2.665) 3.556 7.809 ( 0.163 6.876 0.577) 6.902 ======================= Grid point 244 (116/126) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -2.009 -1.359 -8.758) 9.088 1.411 ( 1.307 1.813 -9.852) 10.103 1.753 ( 1.597 -0.887 -0.262) 1.845 1.869 ( 0.183 2.493 1.103) 2.732 1.981 ( 0.876 -3.935 -1.041) 4.164 2.304 ( 1.883 -0.980 -8.602) 8.860 2.485 ( -1.876 2.024 5.246) 5.928 2.620 ( 2.676 -4.532 2.749) 5.938 3.117 ( 4.598 -3.709 7.447) 9.506 4.123 ( 2.379 -2.476 0.839) 3.535 5.035 ( -0.705 2.917 2.539) 3.931 5.070 ( -6.270 2.736 0.166) 6.843 5.205 ( 1.968 -0.620 1.011) 2.298 5.726 ( 0.483 -0.636 -5.226) 5.287 5.942 ( -0.961 1.124 4.177) 4.431 6.656 ( -4.174 4.243 -1.814) 6.222 6.937 ( 1.901 -0.384 0.021) 1.939 7.039 ( 2.778 -4.661 0.701) 5.472 7.620 ( -0.513 -0.021 -3.154) 3.196 7.629 ( 0.577 0.303 -2.568) 2.649 7.886 ( -3.948 3.872 0.500) 5.552 ======================= Grid point 252 (117/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -0.000 -0.000 -14.824) 14.824 1.159 ( -0.000 -0.000 -14.824) 14.824 1.608 ( -0.000 -0.000 -17.451) 17.451 1.905 ( -0.000 -0.000 -0.748) 0.748 1.905 ( -0.000 -0.000 -0.748) 0.748 2.030 ( -0.000 -0.000 -3.739) 3.739 2.652 ( 0.000 0.000 7.159) 7.159 2.652 ( 0.000 0.000 7.159) 7.159 3.213 ( 0.000 0.000 9.438) 9.438 4.134 ( 0.000 0.000 1.261) 1.261 5.173 ( -0.000 -0.000 -0.090) 0.090 5.173 ( -0.000 -0.000 -0.090) 0.090 5.189 ( 0.000 0.000 8.515) 8.515 5.579 ( -0.000 -0.000 -5.854) 5.854 6.059 ( 0.000 0.000 3.128) 3.128 6.765 ( -0.000 -0.000 -1.818) 1.818 6.914 ( 0.000 0.000 0.145) 0.145 6.914 ( 0.000 0.000 0.145) 0.145 7.536 ( -0.000 -0.000 -5.415) 5.415 7.536 ( -0.000 -0.000 -5.415) 5.415 7.990 ( 0.000 0.000 1.012) 1.012 ======================= Grid point 279 (118/126) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.838 4.938 0.000) 5.008 1.624 ( -3.372 4.614 0.000) 5.715 1.688 ( 0.629 -2.881 -0.000) 2.949 1.835 ( 2.625 3.716 0.000) 4.550 2.076 ( -4.785 -5.562 -0.000) 7.337 2.436 ( -2.018 -0.639 0.000) 2.117 2.494 ( 3.571 -1.278 -0.000) 3.793 2.730 ( 4.781 -4.499 -0.000) 6.565 3.224 ( -3.057 -6.643 -0.000) 7.313 4.292 ( 0.510 -6.426 -0.000) 6.446 4.696 ( 0.076 11.101 0.000) 11.101 5.037 ( 3.441 2.007 0.000) 3.984 5.236 ( -4.323 -3.523 -0.000) 5.576 5.768 ( 0.723 1.917 0.000) 2.049 5.862 ( 0.002 0.193 0.000) 0.193 6.504 ( -0.396 5.286 0.000) 5.301 7.013 ( -1.779 -2.592 -0.000) 3.144 7.159 ( 2.987 -2.968 -0.000) 4.210 7.547 ( -0.146 1.776 0.000) 1.782 7.660 ( 0.213 7.315 0.000) 7.318 7.758 ( -0.910 -2.171 -0.000) 2.354 ======================= Grid point 281 (119/126) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -0.806 4.232 0.000) 4.308 1.551 ( -5.067 -4.325 -0.000) 6.662 1.702 ( 0.008 5.359 0.000) 5.359 1.884 ( -0.726 -2.605 -0.000) 2.704 1.989 ( 5.121 0.264 -0.000) 5.128 2.362 ( -5.610 1.200 0.000) 5.737 2.443 ( -0.000 -2.880 -0.000) 2.880 2.701 ( -0.842 -4.728 -0.000) 4.803 3.147 ( 7.803 -6.106 -0.000) 9.908 4.217 ( 4.782 -6.728 -0.000) 8.255 4.891 ( -1.324 8.946 0.000) 9.044 5.064 ( -4.103 -1.747 -0.000) 4.459 5.184 ( 2.522 1.580 0.000) 2.976 5.773 ( -2.631 1.582 0.000) 3.070 5.887 ( 2.161 -0.514 -0.000) 2.222 6.582 ( -2.244 4.862 0.000) 5.355 6.955 ( 0.649 -1.453 -0.000) 1.591 7.128 ( 1.629 -4.698 -0.000) 4.973 7.602 ( 1.197 3.007 0.000) 3.237 7.678 ( -3.023 -1.265 -0.000) 3.277 7.785 ( -1.876 5.578 0.000) 5.885 ======================= Grid point 283 (120/126) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -4.804 1.453 0.000) 5.019 1.539 ( 2.569 3.960 0.000) 4.720 1.789 ( -0.106 -0.305 -0.000) 0.322 1.827 ( -0.896 -0.522 -0.000) 1.037 2.057 ( 4.493 -3.607 -0.000) 5.761 2.329 ( -1.329 4.236 0.000) 4.439 2.484 ( 0.428 5.695 0.000) 5.711 2.594 ( 1.656 -4.163 -0.000) 4.480 3.192 ( 8.240 -6.680 -0.000) 10.608 4.212 ( 6.284 -4.741 -0.000) 7.872 4.905 ( -9.819 0.825 0.000) 9.854 5.000 ( -1.004 3.577 0.000) 3.715 5.239 ( 2.695 -1.644 -0.000) 3.157 5.764 ( -2.082 2.411 0.000) 3.186 5.892 ( 0.451 -1.799 -0.000) 1.854 6.588 ( -4.435 2.194 0.000) 4.948 6.988 ( 3.179 -0.340 -0.000) 3.197 7.078 ( 1.705 -1.815 -0.000) 2.490 7.600 ( -2.827 -0.669 0.000) 2.905 7.693 ( 1.850 2.474 0.000) 3.090 7.784 ( -5.494 1.804 0.000) 5.783 ======================= Grid point 292 (121/126) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 0.486 1.648 -10.469) 10.609 1.435 ( -0.417 -5.609 -6.693) 8.742 1.736 ( -0.109 -1.005 0.145) 1.021 1.900 ( -2.896 1.968 -2.030) 4.047 1.938 ( 2.940 -1.183 0.957) 3.310 2.290 ( -0.332 -2.225 -11.998) 12.207 2.536 ( -1.608 -0.812 3.438) 3.881 2.553 ( 2.168 -2.376 4.864) 5.832 3.074 ( -0.275 -3.596 8.690) 9.409 4.100 ( 0.024 -1.833 2.074) 2.768 5.040 ( -0.155 3.674 2.605) 4.507 5.144 ( 1.376 2.302 1.277) 2.970 5.176 ( -1.219 -0.233 -0.036) 1.241 5.719 ( 0.037 -1.231 -6.244) 6.364 5.953 ( -0.050 1.852 5.014) 5.345 6.705 ( 0.014 6.159 -1.698) 6.389 6.926 ( -0.819 -1.499 0.227) 1.724 6.994 ( 0.890 -5.611 0.509) 5.704 7.607 ( -0.024 1.585 -3.186) 3.559 7.643 ( -0.071 -1.879 -3.187) 3.701 7.926 ( 0.020 4.593 0.603) 4.633 ======================= Grid point 328 (122/126) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 0.866 4.091 0.000) 4.182 1.584 ( 0.644 -5.024 -0.000) 5.065 1.730 ( -2.589 2.848 0.000) 3.849 1.884 ( 3.791 1.921 0.000) 4.250 1.961 ( -5.008 -4.981 -0.000) 7.063 2.398 ( 2.209 -1.755 -0.000) 2.821 2.491 ( -4.811 -0.047 0.000) 4.811 2.640 ( 7.081 -4.538 -0.000) 8.410 3.090 ( -2.488 -6.947 -0.000) 7.379 4.167 ( 0.202 -5.882 -0.000) 5.886 4.904 ( -0.330 9.113 0.000) 9.119 5.076 ( 3.106 2.119 0.000) 3.760 5.190 ( -2.934 -1.308 -0.000) 3.213 5.800 ( 0.606 1.376 0.000) 1.504 5.863 ( -0.509 -0.056 0.000) 0.513 6.609 ( -0.192 5.568 0.000) 5.571 6.962 ( -1.402 -2.431 -0.000) 2.806 7.088 ( 2.051 -4.420 -0.000) 4.873 7.591 ( -0.052 2.596 0.000) 2.596 7.714 ( -0.432 -2.306 -0.000) 2.346 7.804 ( 0.064 7.120 0.000) 7.121 ======================= Grid point 330 (123/126) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -0.582 -0.621 -0.000) 0.851 1.519 ( 0.871 -0.490 -0.000) 0.999 1.758 ( 2.468 -1.027 -0.000) 2.674 1.855 ( -2.821 1.914 0.000) 3.409 1.985 ( 3.118 -1.323 -0.000) 3.387 2.381 ( -3.504 0.830 0.000) 3.601 2.444 ( 1.888 3.268 0.000) 3.774 2.600 ( -0.245 -5.403 -0.000) 5.408 3.035 ( 6.965 -5.144 -0.000) 8.659 4.113 ( 3.646 -3.754 -0.000) 5.233 5.008 ( -0.585 1.716 0.000) 1.813 5.070 ( -6.203 3.536 0.000) 7.140 5.197 ( 1.825 -0.264 -0.000) 1.844 5.802 ( -1.716 1.390 0.000) 2.208 5.875 ( 1.085 -0.734 -0.000) 1.309 6.673 ( -4.082 4.142 0.000) 5.816 6.937 ( 1.966 -0.454 -0.000) 2.018 7.033 ( 2.725 -4.589 -0.000) 5.337 7.651 ( -2.050 -1.144 -0.000) 2.348 7.655 ( 1.505 1.978 0.000) 2.485 7.881 ( -3.853 3.812 0.000) 5.420 ======================= Grid point 342 (124/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -0.000 -0.000 -7.942) 7.942 1.373 ( -0.000 -0.000 -7.942) 7.942 1.727 ( 0.000 0.000 0.410) 0.410 1.926 ( -0.000 -0.000 -1.367) 1.367 1.926 ( -0.000 -0.000 -1.367) 1.367 2.267 ( -0.000 -0.000 -16.903) 16.903 2.528 ( 0.000 0.000 5.571) 5.571 2.528 ( 0.000 0.000 5.571) 5.571 3.036 ( 0.000 0.000 9.400) 9.400 4.083 ( 0.000 0.000 3.413) 3.413 5.069 ( 0.000 0.000 4.157) 4.157 5.174 ( -0.000 -0.000 -0.031) 0.031 5.174 ( -0.000 -0.000 -0.031) 0.031 5.705 ( -0.000 -0.000 -7.351) 7.351 5.973 ( 0.000 0.000 5.885) 5.885 6.794 ( -0.000 -0.000 -1.167) 1.167 6.911 ( 0.000 0.000 0.191) 0.191 6.911 ( 0.000 0.000 0.191) 0.191 7.624 ( -0.000 -0.000 -3.574) 3.574 7.624 ( -0.000 -0.000 -3.574) 3.574 7.973 ( 0.000 0.000 0.757) 0.757 ======================= Grid point 380 (125/126) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 1.128 -1.016 -0.000) 1.518 1.491 ( -0.954 -4.056 -0.000) 4.167 1.731 ( -0.195 -1.565 -0.000) 1.577 1.919 ( 2.839 1.843 0.000) 3.385 1.931 ( -3.229 0.893 0.000) 3.350 2.398 ( 0.953 2.084 0.000) 2.291 2.481 ( -3.938 -0.788 0.000) 4.016 2.557 ( 4.040 -4.208 -0.000) 5.833 2.969 ( -0.689 -5.004 -0.000) 5.051 4.076 ( 0.029 -3.245 -0.000) 3.245 5.014 ( -0.126 2.334 0.000) 2.338 5.134 ( 1.169 3.568 0.000) 3.755 5.177 ( -1.039 -0.283 0.000) 1.077 5.821 ( 0.160 0.745 0.000) 0.762 5.863 ( -0.179 0.071 0.000) 0.192 6.721 ( 0.019 5.847 0.000) 5.847 6.923 ( -0.787 -1.471 -0.000) 1.668 6.990 ( 0.849 -5.462 -0.000) 5.528 7.638 ( 0.046 1.956 0.000) 1.957 7.674 ( -0.125 -1.569 -0.000) 1.574 7.920 ( 0.011 4.474 0.000) 4.474 ======================= Grid point 431 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.000 -0.000 -0.000) 0.000 1.447 ( -0.000 -0.000 -0.000) 0.000 1.714 ( -0.000 -0.000 -0.000) 0.000 1.942 ( -0.000 -0.000 -0.000) 0.000 1.942 ( -0.000 -0.000 -0.000) 0.000 2.468 ( -0.000 -0.000 -0.000) 0.000 2.471 ( -0.000 -0.000 -0.000) 0.000 2.471 ( -0.000 -0.000 -0.000) 0.000 2.917 ( -0.000 -0.000 -0.000) 0.000 4.045 ( -0.000 -0.000 -0.000) 0.000 5.032 ( -0.000 -0.000 -0.000) 0.000 5.174 ( -0.000 -0.000 -0.000) 0.000 5.174 ( -0.000 -0.000 -0.000) 0.000 5.828 ( -0.000 -0.000 -0.000) 0.000 5.864 ( 0.000 0.000 0.000) 0.000 6.805 ( -0.000 -0.000 -0.000) 0.000 6.909 ( -0.000 -0.000 -0.000) 0.000 6.909 ( -0.000 -0.000 -0.000) 0.000 7.658 ( -0.000 -0.000 -0.000) 0.000 7.658 ( -0.000 -0.000 -0.000) 0.000 7.965 ( -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 3/17010 10.0 287.170 287.170 287.109 0.000 0.000 0.000 3/17010 20.0 84.428 84.428 100.285 0.000 0.000 0.000 3/17010 30.0 48.138 48.138 61.264 0.000 0.000 0.000 3/17010 40.0 33.804 33.804 43.903 0.000 0.000 0.000 3/17010 50.0 25.755 25.755 33.579 0.000 0.000 0.000 3/17010 60.0 20.593 20.593 26.775 0.000 0.000 0.000 3/17010 70.0 17.053 17.053 22.053 0.000 0.000 0.000 3/17010 80.0 14.509 14.509 18.651 0.000 0.000 0.000 3/17010 90.0 12.611 12.611 16.119 0.000 0.000 0.000 3/17010 100.0 11.151 11.151 14.178 0.000 0.000 0.000 3/17010 110.0 9.995 9.995 12.651 0.000 0.000 0.000 3/17010 120.0 9.061 9.061 11.422 0.000 0.000 0.000 3/17010 130.0 8.290 8.290 10.414 0.000 0.000 0.000 3/17010 140.0 7.643 7.643 9.573 0.000 0.000 0.000 3/17010 150.0 7.092 7.092 8.861 0.000 0.000 0.000 3/17010 160.0 6.618 6.618 8.250 0.000 0.000 0.000 3/17010 170.0 6.205 6.205 7.720 0.000 0.000 0.000 3/17010 180.0 5.842 5.842 7.256 0.000 0.000 0.000 3/17010 190.0 5.520 5.520 6.846 0.000 0.000 0.000 3/17010 200.0 5.233 5.233 6.481 0.000 0.000 0.000 3/17010 210.0 4.975 4.975 6.154 0.000 0.000 0.000 3/17010 220.0 4.742 4.742 5.860 0.000 0.000 0.000 3/17010 230.0 4.530 4.530 5.593 0.000 0.000 0.000 3/17010 240.0 4.337 4.337 5.350 0.000 0.000 0.000 3/17010 250.0 4.160 4.160 5.128 0.000 0.000 0.000 3/17010 260.0 3.998 3.998 4.924 0.000 0.000 0.000 3/17010 270.0 3.847 3.847 4.736 0.000 0.000 0.000 3/17010 280.0 3.708 3.708 4.562 0.000 0.000 0.000 3/17010 290.0 3.579 3.579 4.400 0.000 0.000 0.000 3/17010 300.0 3.459 3.459 4.250 0.000 0.000 0.000 3/17010 310.0 3.346 3.346 4.110 0.000 0.000 0.000 3/17010 320.0 3.241 3.241 3.979 0.000 0.000 0.000 3/17010 330.0 3.142 3.142 3.857 0.000 0.000 0.000 3/17010 340.0 3.049 3.049 3.741 0.000 0.000 0.000 3/17010 350.0 2.962 2.962 3.633 0.000 0.000 0.000 3/17010 360.0 2.880 2.880 3.531 0.000 0.000 0.000 3/17010 370.0 2.802 2.802 3.434 0.000 0.000 0.000 3/17010 380.0 2.728 2.728 3.343 0.000 0.000 0.000 3/17010 390.0 2.658 2.658 3.256 0.000 0.000 0.000 3/17010 400.0 2.592 2.592 3.174 0.000 0.000 0.000 3/17010 410.0 2.528 2.528 3.096 0.000 0.000 0.000 3/17010 420.0 2.468 2.468 3.022 0.000 0.000 0.000 3/17010 430.0 2.411 2.411 2.951 0.000 0.000 0.000 3/17010 440.0 2.356 2.356 2.884 0.000 0.000 0.000 3/17010 450.0 2.304 2.304 2.819 0.000 0.000 0.000 3/17010 460.0 2.254 2.254 2.758 0.000 0.000 0.000 3/17010 470.0 2.207 2.207 2.699 0.000 0.000 0.000 3/17010 480.0 2.161 2.161 2.643 0.000 0.000 0.000 3/17010 490.0 2.117 2.117 2.589 0.000 0.000 0.000 3/17010 500.0 2.075 2.075 2.537 0.000 0.000 0.000 3/17010 510.0 2.034 2.034 2.487 0.000 0.000 0.000 3/17010 520.0 1.995 1.995 2.439 0.000 0.000 0.000 3/17010 530.0 1.958 1.958 2.393 0.000 0.000 0.000 3/17010 540.0 1.922 1.922 2.349 0.000 0.000 0.000 3/17010 550.0 1.887 1.887 2.306 0.000 0.000 0.000 3/17010 560.0 1.854 1.854 2.265 0.000 0.000 0.000 3/17010 570.0 1.821 1.821 2.225 0.000 0.000 0.000 3/17010 580.0 1.790 1.790 2.187 0.000 0.000 0.000 3/17010 590.0 1.760 1.760 2.150 0.000 0.000 0.000 3/17010 600.0 1.731 1.731 2.114 0.000 0.000 0.000 3/17010 610.0 1.702 1.702 2.079 0.000 0.000 0.000 3/17010 620.0 1.675 1.675 2.046 0.000 0.000 0.000 3/17010 630.0 1.649 1.649 2.013 0.000 0.000 0.000 3/17010 640.0 1.623 1.623 1.982 0.000 0.000 0.000 3/17010 650.0 1.598 1.598 1.951 0.000 0.000 0.000 3/17010 660.0 1.574 1.574 1.922 0.000 0.000 0.000 3/17010 670.0 1.551 1.551 1.893 0.000 0.000 0.000 3/17010 680.0 1.528 1.528 1.865 0.000 0.000 0.000 3/17010 690.0 1.506 1.506 1.838 0.000 0.000 0.000 3/17010 700.0 1.485 1.485 1.812 0.000 0.000 0.000 3/17010 710.0 1.464 1.464 1.787 0.000 0.000 0.000 3/17010 720.0 1.444 1.444 1.762 0.000 0.000 0.000 3/17010 730.0 1.424 1.424 1.738 0.000 0.000 0.000 3/17010 740.0 1.405 1.405 1.715 0.000 0.000 0.000 3/17010 750.0 1.386 1.386 1.692 0.000 0.000 0.000 3/17010 760.0 1.368 1.368 1.670 0.000 0.000 0.000 3/17010 770.0 1.351 1.351 1.648 0.000 0.000 0.000 3/17010 780.0 1.334 1.334 1.627 0.000 0.000 0.000 3/17010 790.0 1.317 1.317 1.606 0.000 0.000 0.000 3/17010 800.0 1.300 1.300 1.586 0.000 0.000 0.000 3/17010 810.0 1.284 1.284 1.567 0.000 0.000 0.000 3/17010 820.0 1.269 1.269 1.548 0.000 0.000 0.000 3/17010 830.0 1.254 1.254 1.529 0.000 0.000 0.000 3/17010 840.0 1.239 1.239 1.511 0.000 0.000 0.000 3/17010 850.0 1.224 1.224 1.493 0.000 0.000 0.000 3/17010 860.0 1.210 1.210 1.476 0.000 0.000 0.000 3/17010 870.0 1.196 1.196 1.459 0.000 0.000 0.000 3/17010 880.0 1.183 1.183 1.443 0.000 0.000 0.000 3/17010 890.0 1.170 1.170 1.426 0.000 0.000 0.000 3/17010 900.0 1.157 1.157 1.411 0.000 0.000 0.000 3/17010 910.0 1.144 1.144 1.395 0.000 0.000 0.000 3/17010 920.0 1.132 1.132 1.380 0.000 0.000 0.000 3/17010 930.0 1.120 1.120 1.365 0.000 0.000 0.000 3/17010 940.0 1.108 1.108 1.351 0.000 0.000 0.000 3/17010 950.0 1.096 1.096 1.337 0.000 0.000 0.000 3/17010 960.0 1.085 1.085 1.323 0.000 0.000 0.000 3/17010 970.0 1.074 1.074 1.309 0.000 0.000 0.000 3/17010 980.0 1.063 1.063 1.296 0.000 0.000 0.000 3/17010 990.0 1.052 1.052 1.283 0.000 0.000 0.000 3/17010 1000.0 1.042 1.042 1.270 0.000 0.000 0.000 3/17010 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:46:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|