----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:42:48]------------------------- 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-42d (122) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.637165805000000 2.637165805000000 5.233754605000000 b 2.637165805000000 -2.637165805000000 5.233754605000000 c 2.637165805000000 2.637165805000000 -5.233754605000000 Atomic positions (fractional): *1 S 0.37500000000000 0.37093286110178 0.49593286110178 32.065 2 S 0.12093286110178 0.62500000000000 0.99593286110178 32.065 3 S 0.87500000000000 0.87906713889822 0.50406713889822 32.065 4 S 0.62906713889822 0.12500000000000 0.00406713889822 32.065 *5 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 6 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 *7 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.274331609999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.274331609999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.467509209999999 Atomic positions (fractional): *1 S 0.24593286110178 0.25000000000000 0.12500000000000 32.065 > 1 2 S 0.25000000000000 0.74593286110178 0.37500000000000 32.065 > 2 3 S 0.75406713889822 0.75000000000000 0.12500000000000 32.065 > 3 4 S 0.75000000000000 0.25406713889822 0.37500000000000 32.065 > 4 5 S 0.74593286110178 0.75000000000000 0.62500000000000 32.065 > 1 6 S 0.75000000000000 0.24593286110178 0.87500000000000 32.065 > 2 7 S 0.25406713889822 0.25000000000000 0.62500000000000 32.065 > 3 8 S 0.25000000000000 0.75406713889822 0.87500000000000 32.065 > 4 *9 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 5 10 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 6 11 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 5 12 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 6 *13 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 7 14 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 8 15 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 7 16 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.548663219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.548663219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 20.935018419999999 Atomic positions (fractional): *1 S 0.12296643055089 0.12500000000000 0.06250000000000 32.065 > 1 2 S 0.62296643055089 0.12500000000000 0.06250000000000 32.065 > 1 3 S 0.12296643055089 0.62500000000000 0.06250000000000 32.065 > 1 4 S 0.62296643055089 0.62500000000000 0.06250000000000 32.065 > 1 5 S 0.12296643055089 0.12500000000000 0.56250000000000 32.065 > 1 6 S 0.62296643055089 0.12500000000000 0.56250000000000 32.065 > 1 7 S 0.12296643055089 0.62500000000000 0.56250000000000 32.065 > 1 8 S 0.62296643055089 0.62500000000000 0.56250000000000 32.065 > 1 9 S 0.12500000000000 0.37296643055089 0.18750000000000 32.065 > 2 10 S 0.62500000000000 0.37296643055089 0.18750000000000 32.065 > 2 11 S 0.12500000000000 0.87296643055089 0.18750000000000 32.065 > 2 12 S 0.62500000000000 0.87296643055089 0.18750000000000 32.065 > 2 13 S 0.12500000000000 0.37296643055089 0.68750000000000 32.065 > 2 14 S 0.62500000000000 0.37296643055089 0.68750000000000 32.065 > 2 15 S 0.12500000000000 0.87296643055089 0.68750000000000 32.065 > 2 16 S 0.62500000000000 0.87296643055089 0.68750000000000 32.065 > 2 17 S 0.37703356944911 0.37500000000000 0.06250000000000 32.065 > 3 18 S 0.87703356944911 0.37500000000000 0.06250000000000 32.065 > 3 19 S 0.37703356944911 0.87500000000000 0.06250000000000 32.065 > 3 20 S 0.87703356944911 0.87500000000000 0.06250000000000 32.065 > 3 21 S 0.37703356944911 0.37500000000000 0.56250000000000 32.065 > 3 22 S 0.87703356944911 0.37500000000000 0.56250000000000 32.065 > 3 23 S 0.37703356944911 0.87500000000000 0.56250000000000 32.065 > 3 24 S 0.87703356944911 0.87500000000000 0.56250000000000 32.065 > 3 25 S 0.37500000000000 0.12703356944911 0.18750000000000 32.065 > 4 26 S 0.87500000000000 0.12703356944911 0.18750000000000 32.065 > 4 27 S 0.37500000000000 0.62703356944911 0.18750000000000 32.065 > 4 28 S 0.87500000000000 0.62703356944911 0.18750000000000 32.065 > 4 29 S 0.37500000000000 0.12703356944911 0.68750000000000 32.065 > 4 30 S 0.87500000000000 0.12703356944911 0.68750000000000 32.065 > 4 31 S 0.37500000000000 0.62703356944911 0.68750000000000 32.065 > 4 32 S 0.87500000000000 0.62703356944911 0.68750000000000 32.065 > 4 33 S 0.37296643055089 0.37500000000000 0.31250000000000 32.065 > 1 34 S 0.87296643055089 0.37500000000000 0.31250000000000 32.065 > 1 35 S 0.37296643055089 0.87500000000000 0.31250000000000 32.065 > 1 36 S 0.87296643055089 0.87500000000000 0.31250000000000 32.065 > 1 37 S 0.37296643055089 0.37500000000000 0.81250000000000 32.065 > 1 38 S 0.87296643055089 0.37500000000000 0.81250000000000 32.065 > 1 39 S 0.37296643055089 0.87500000000000 0.81250000000000 32.065 > 1 40 S 0.87296643055089 0.87500000000000 0.81250000000000 32.065 > 1 41 S 0.37500000000000 0.12296643055089 0.43750000000000 32.065 > 2 42 S 0.87500000000000 0.12296643055089 0.43750000000000 32.065 > 2 43 S 0.37500000000000 0.62296643055089 0.43750000000000 32.065 > 2 44 S 0.87500000000000 0.62296643055089 0.43750000000000 32.065 > 2 45 S 0.37500000000000 0.12296643055089 0.93750000000000 32.065 > 2 46 S 0.87500000000000 0.12296643055089 0.93750000000000 32.065 > 2 47 S 0.37500000000000 0.62296643055089 0.93750000000000 32.065 > 2 48 S 0.87500000000000 0.62296643055089 0.93750000000000 32.065 > 2 49 S 0.12703356944911 0.12500000000000 0.31250000000000 32.065 > 3 50 S 0.62703356944911 0.12500000000000 0.31250000000000 32.065 > 3 51 S 0.12703356944911 0.62500000000000 0.31250000000000 32.065 > 3 52 S 0.62703356944911 0.62500000000000 0.31250000000000 32.065 > 3 53 S 0.12703356944911 0.12500000000000 0.81250000000000 32.065 > 3 54 S 0.62703356944911 0.12500000000000 0.81250000000000 32.065 > 3 55 S 0.12703356944911 0.62500000000000 0.81250000000000 32.065 > 3 56 S 0.62703356944911 0.62500000000000 0.81250000000000 32.065 > 3 57 S 0.12500000000000 0.37703356944911 0.43750000000000 32.065 > 4 58 S 0.62500000000000 0.37703356944911 0.43750000000000 32.065 > 4 59 S 0.12500000000000 0.87703356944911 0.43750000000000 32.065 > 4 60 S 0.62500000000000 0.87703356944911 0.43750000000000 32.065 > 4 61 S 0.12500000000000 0.37703356944911 0.93750000000000 32.065 > 4 62 S 0.62500000000000 0.37703356944911 0.93750000000000 32.065 > 4 63 S 0.12500000000000 0.87703356944911 0.93750000000000 32.065 > 4 64 S 0.62500000000000 0.87703356944911 0.93750000000000 32.065 > 4 *65 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 5 66 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 5 67 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 5 68 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 5 69 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 5 70 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 5 71 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 5 72 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 5 73 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 6 74 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 6 75 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 6 76 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 6 77 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 6 78 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 6 79 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 6 80 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 6 81 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 5 82 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 5 83 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 5 84 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 5 85 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 5 86 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 5 87 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 5 88 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 5 89 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 6 90 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 6 91 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 6 92 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 6 93 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 6 94 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 6 95 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 6 96 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 6 *97 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 7 98 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 7 99 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 7 100 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 7 101 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 7 102 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 7 103 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 7 104 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 7 105 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 8 106 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 8 107 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 8 108 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 8 109 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 8 110 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 8 111 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 8 112 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 8 113 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 7 114 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 7 115 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 7 116 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 7 117 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 7 118 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 7 119 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 7 120 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 7 121 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 8 122 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 8 123 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 8 124 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 8 125 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 8 126 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 8 127 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 8 128 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3438896 0.0000000 0.0000000 0.0000000 9.3438896 0.0000000 0.0000000 0.0000000 9.2203955 -------------------------- Born effective charges -------------------------- 1 S -1.4584205 0.0000000 0.0000000 0.0000000 -1.8906025 0.8708888 0.0000000 0.7839491 -1.7648849 2 S -1.8906025 0.0000000 0.8708888 0.0000000 -1.4584205 0.0000000 0.7839491 0.0000000 -1.7648849 3 S -1.4584205 0.0000000 0.0000000 0.0000000 -1.8906025 -0.8708888 0.0000000 -0.7839491 -1.7648849 4 S -1.8906025 0.0000000 -0.8708888 0.0000000 -1.4584205 0.0000000 -0.7839491 0.0000000 -1.7648849 5 Cu 0.6783133 -0.1659623 0.0000000 0.1659623 0.6783133 0.0000000 0.0000000 0.0000000 0.6809975 6 Cu 0.6783133 0.1659623 0.0000000 -0.1659623 0.6783133 0.0000000 0.0000000 0.0000000 0.6809975 7 Ga 2.6707097 0.1745793 0.0000000 -0.1745793 2.6707097 0.0000000 0.0000000 0.0000000 2.8487723 8 Ga 2.6707097 -0.1745793 0.0000000 0.1745793 2.6707097 0.0000000 0.0000000 0.0000000 2.8487723 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 630 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.494 Solver_block: 160 / 160 - Time: 0.335 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.847 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 630 Number of blocks in projector: 630 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), 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 20:42:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:42:59]------------------------- 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-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.637165805000000 2.637165805000000 5.233754605000000 b 2.637165805000000 -2.637165805000000 5.233754605000000 c 2.637165805000000 2.637165805000000 -5.233754605000000 Atomic positions (fractional): 1 S 0.37500000000000 0.37093286110178 0.49593286110178 32.065 2 S 0.12093286110178 0.62500000000000 0.99593286110178 32.065 3 S 0.87500000000000 0.87906713889822 0.50406713889822 32.065 4 S 0.62906713889822 0.12500000000000 0.00406713889822 32.065 5 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 6 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 7 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.548663219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.548663219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 20.935018419999999 Atomic positions (fractional): 1 S 0.12296643055089 0.12500000000000 0.06250000000000 32.065 > 1 2 S 0.62296643055089 0.12500000000000 0.06250000000000 32.065 > 1 3 S 0.12296643055089 0.62500000000000 0.06250000000000 32.065 > 1 4 S 0.62296643055089 0.62500000000000 0.06250000000000 32.065 > 1 5 S 0.12296643055089 0.12500000000000 0.56250000000000 32.065 > 1 6 S 0.62296643055089 0.12500000000000 0.56250000000000 32.065 > 1 7 S 0.12296643055089 0.62500000000000 0.56250000000000 32.065 > 1 8 S 0.62296643055089 0.62500000000000 0.56250000000000 32.065 > 1 9 S 0.12500000000000 0.37296643055089 0.18750000000000 32.065 > 9 10 S 0.62500000000000 0.37296643055089 0.18750000000000 32.065 > 9 11 S 0.12500000000000 0.87296643055089 0.18750000000000 32.065 > 9 12 S 0.62500000000000 0.87296643055089 0.18750000000000 32.065 > 9 13 S 0.12500000000000 0.37296643055089 0.68750000000000 32.065 > 9 14 S 0.62500000000000 0.37296643055089 0.68750000000000 32.065 > 9 15 S 0.12500000000000 0.87296643055089 0.68750000000000 32.065 > 9 16 S 0.62500000000000 0.87296643055089 0.68750000000000 32.065 > 9 17 S 0.37703356944911 0.37500000000000 0.06250000000000 32.065 > 17 18 S 0.87703356944911 0.37500000000000 0.06250000000000 32.065 > 17 19 S 0.37703356944911 0.87500000000000 0.06250000000000 32.065 > 17 20 S 0.87703356944911 0.87500000000000 0.06250000000000 32.065 > 17 21 S 0.37703356944911 0.37500000000000 0.56250000000000 32.065 > 17 22 S 0.87703356944911 0.37500000000000 0.56250000000000 32.065 > 17 23 S 0.37703356944911 0.87500000000000 0.56250000000000 32.065 > 17 24 S 0.87703356944911 0.87500000000000 0.56250000000000 32.065 > 17 25 S 0.37500000000000 0.12703356944911 0.18750000000000 32.065 > 25 26 S 0.87500000000000 0.12703356944911 0.18750000000000 32.065 > 25 27 S 0.37500000000000 0.62703356944911 0.18750000000000 32.065 > 25 28 S 0.87500000000000 0.62703356944911 0.18750000000000 32.065 > 25 29 S 0.37500000000000 0.12703356944911 0.68750000000000 32.065 > 25 30 S 0.87500000000000 0.12703356944911 0.68750000000000 32.065 > 25 31 S 0.37500000000000 0.62703356944911 0.68750000000000 32.065 > 25 32 S 0.87500000000000 0.62703356944911 0.68750000000000 32.065 > 25 33 S 0.37296643055089 0.37500000000000 0.31250000000000 32.065 > 1 34 S 0.87296643055089 0.37500000000000 0.31250000000000 32.065 > 1 35 S 0.37296643055089 0.87500000000000 0.31250000000000 32.065 > 1 36 S 0.87296643055089 0.87500000000000 0.31250000000000 32.065 > 1 37 S 0.37296643055089 0.37500000000000 0.81250000000000 32.065 > 1 38 S 0.87296643055089 0.37500000000000 0.81250000000000 32.065 > 1 39 S 0.37296643055089 0.87500000000000 0.81250000000000 32.065 > 1 40 S 0.87296643055089 0.87500000000000 0.81250000000000 32.065 > 1 41 S 0.37500000000000 0.12296643055089 0.43750000000000 32.065 > 9 42 S 0.87500000000000 0.12296643055089 0.43750000000000 32.065 > 9 43 S 0.37500000000000 0.62296643055089 0.43750000000000 32.065 > 9 44 S 0.87500000000000 0.62296643055089 0.43750000000000 32.065 > 9 45 S 0.37500000000000 0.12296643055089 0.93750000000000 32.065 > 9 46 S 0.87500000000000 0.12296643055089 0.93750000000000 32.065 > 9 47 S 0.37500000000000 0.62296643055089 0.93750000000000 32.065 > 9 48 S 0.87500000000000 0.62296643055089 0.93750000000000 32.065 > 9 49 S 0.12703356944911 0.12500000000000 0.31250000000000 32.065 > 17 50 S 0.62703356944911 0.12500000000000 0.31250000000000 32.065 > 17 51 S 0.12703356944911 0.62500000000000 0.31250000000000 32.065 > 17 52 S 0.62703356944911 0.62500000000000 0.31250000000000 32.065 > 17 53 S 0.12703356944911 0.12500000000000 0.81250000000000 32.065 > 17 54 S 0.62703356944911 0.12500000000000 0.81250000000000 32.065 > 17 55 S 0.12703356944911 0.62500000000000 0.81250000000000 32.065 > 17 56 S 0.62703356944911 0.62500000000000 0.81250000000000 32.065 > 17 57 S 0.12500000000000 0.37703356944911 0.43750000000000 32.065 > 25 58 S 0.62500000000000 0.37703356944911 0.43750000000000 32.065 > 25 59 S 0.12500000000000 0.87703356944911 0.43750000000000 32.065 > 25 60 S 0.62500000000000 0.87703356944911 0.43750000000000 32.065 > 25 61 S 0.12500000000000 0.37703356944911 0.93750000000000 32.065 > 25 62 S 0.62500000000000 0.37703356944911 0.93750000000000 32.065 > 25 63 S 0.12500000000000 0.87703356944911 0.93750000000000 32.065 > 25 64 S 0.62500000000000 0.87703356944911 0.93750000000000 32.065 > 25 65 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 65 66 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 65 67 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 65 68 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 65 69 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 65 70 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 65 71 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 65 72 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 65 73 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 73 74 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 73 75 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 73 76 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 73 77 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 73 78 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 73 79 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 73 80 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 73 81 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 65 82 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 65 83 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 65 84 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 65 85 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 65 86 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 65 87 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 65 88 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 65 89 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 73 90 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 73 91 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 73 92 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 73 93 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 73 94 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 73 95 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 73 96 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 73 97 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 97 98 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 97 99 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 97 100 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 97 101 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 97 102 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 97 103 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 97 104 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 97 105 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 105 106 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 105 107 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 105 108 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 105 109 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 105 110 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 105 111 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 105 112 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 105 113 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 97 114 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 97 115 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 97 116 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 97 117 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 97 118 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 97 119 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 97 120 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 97 121 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 105 122 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 105 123 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 105 124 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 105 125 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 105 126 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 105 127 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 105 128 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3438896 0.0000000 0.0000000 0.0000000 9.3438896 0.0000000 0.0000000 0.0000000 9.2203955 -------------------------- Born effective charges -------------------------- 1 S -1.4584205 0.0000000 0.0000000 0.0000000 -1.8906025 0.8708888 0.0000000 0.7839491 -1.7648849 2 S -1.8906025 0.0000000 0.8708888 0.0000000 -1.4584205 0.0000000 0.7839491 0.0000000 -1.7648849 3 S -1.4584205 0.0000000 0.0000000 0.0000000 -1.8906025 -0.8708888 0.0000000 -0.7839491 -1.7648849 4 S -1.8906025 0.0000000 -0.8708888 0.0000000 -1.4584205 0.0000000 -0.7839491 0.0000000 -1.7648849 5 Cu 0.6783133 -0.1659623 0.0000000 0.1659623 0.6783133 0.0000000 0.0000000 0.0000000 0.6809975 6 Cu 0.6783133 0.1659623 0.0000000 -0.1659623 0.6783133 0.0000000 0.0000000 0.0000000 0.6809975 7 Ga 2.6707097 0.1745793 0.0000000 -0.1745793 2.6707097 0.0000000 0.0000000 0.0000000 2.8487723 8 Ga 2.6707097 -0.1745793 0.0000000 0.1745793 2.6707097 0.0000000 0.0000000 0.0000000 2.8487723 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (xzx) 0.00000003 (xzx) 0.00000003 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xy) -0.00000002 (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 20:43:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:43:11]------------------------- 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-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.637165805000000 2.637165805000000 5.233754605000000 b 2.637165805000000 -2.637165805000000 5.233754605000000 c 2.637165805000000 2.637165805000000 -5.233754605000000 Atomic positions (fractional): 1 S 0.37500000000000 0.37093286110178 0.49593286110178 32.065 2 S 0.12093286110178 0.62500000000000 0.99593286110178 32.065 3 S 0.87500000000000 0.87906713889822 0.50406713889822 32.065 4 S 0.62906713889822 0.12500000000000 0.00406713889822 32.065 5 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 6 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 7 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.548663219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.548663219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 20.935018419999999 Atomic positions (fractional): 1 S 0.12296643055089 0.12500000000000 0.06250000000000 32.065 > 1 2 S 0.62296643055089 0.12500000000000 0.06250000000000 32.065 > 1 3 S 0.12296643055089 0.62500000000000 0.06250000000000 32.065 > 1 4 S 0.62296643055089 0.62500000000000 0.06250000000000 32.065 > 1 5 S 0.12296643055089 0.12500000000000 0.56250000000000 32.065 > 1 6 S 0.62296643055089 0.12500000000000 0.56250000000000 32.065 > 1 7 S 0.12296643055089 0.62500000000000 0.56250000000000 32.065 > 1 8 S 0.62296643055089 0.62500000000000 0.56250000000000 32.065 > 1 9 S 0.12500000000000 0.37296643055089 0.18750000000000 32.065 > 9 10 S 0.62500000000000 0.37296643055089 0.18750000000000 32.065 > 9 11 S 0.12500000000000 0.87296643055089 0.18750000000000 32.065 > 9 12 S 0.62500000000000 0.87296643055089 0.18750000000000 32.065 > 9 13 S 0.12500000000000 0.37296643055089 0.68750000000000 32.065 > 9 14 S 0.62500000000000 0.37296643055089 0.68750000000000 32.065 > 9 15 S 0.12500000000000 0.87296643055089 0.68750000000000 32.065 > 9 16 S 0.62500000000000 0.87296643055089 0.68750000000000 32.065 > 9 17 S 0.37703356944911 0.37500000000000 0.06250000000000 32.065 > 17 18 S 0.87703356944911 0.37500000000000 0.06250000000000 32.065 > 17 19 S 0.37703356944911 0.87500000000000 0.06250000000000 32.065 > 17 20 S 0.87703356944911 0.87500000000000 0.06250000000000 32.065 > 17 21 S 0.37703356944911 0.37500000000000 0.56250000000000 32.065 > 17 22 S 0.87703356944911 0.37500000000000 0.56250000000000 32.065 > 17 23 S 0.37703356944911 0.87500000000000 0.56250000000000 32.065 > 17 24 S 0.87703356944911 0.87500000000000 0.56250000000000 32.065 > 17 25 S 0.37500000000000 0.12703356944911 0.18750000000000 32.065 > 25 26 S 0.87500000000000 0.12703356944911 0.18750000000000 32.065 > 25 27 S 0.37500000000000 0.62703356944911 0.18750000000000 32.065 > 25 28 S 0.87500000000000 0.62703356944911 0.18750000000000 32.065 > 25 29 S 0.37500000000000 0.12703356944911 0.68750000000000 32.065 > 25 30 S 0.87500000000000 0.12703356944911 0.68750000000000 32.065 > 25 31 S 0.37500000000000 0.62703356944911 0.68750000000000 32.065 > 25 32 S 0.87500000000000 0.62703356944911 0.68750000000000 32.065 > 25 33 S 0.37296643055089 0.37500000000000 0.31250000000000 32.065 > 1 34 S 0.87296643055089 0.37500000000000 0.31250000000000 32.065 > 1 35 S 0.37296643055089 0.87500000000000 0.31250000000000 32.065 > 1 36 S 0.87296643055089 0.87500000000000 0.31250000000000 32.065 > 1 37 S 0.37296643055089 0.37500000000000 0.81250000000000 32.065 > 1 38 S 0.87296643055089 0.37500000000000 0.81250000000000 32.065 > 1 39 S 0.37296643055089 0.87500000000000 0.81250000000000 32.065 > 1 40 S 0.87296643055089 0.87500000000000 0.81250000000000 32.065 > 1 41 S 0.37500000000000 0.12296643055089 0.43750000000000 32.065 > 9 42 S 0.87500000000000 0.12296643055089 0.43750000000000 32.065 > 9 43 S 0.37500000000000 0.62296643055089 0.43750000000000 32.065 > 9 44 S 0.87500000000000 0.62296643055089 0.43750000000000 32.065 > 9 45 S 0.37500000000000 0.12296643055089 0.93750000000000 32.065 > 9 46 S 0.87500000000000 0.12296643055089 0.93750000000000 32.065 > 9 47 S 0.37500000000000 0.62296643055089 0.93750000000000 32.065 > 9 48 S 0.87500000000000 0.62296643055089 0.93750000000000 32.065 > 9 49 S 0.12703356944911 0.12500000000000 0.31250000000000 32.065 > 17 50 S 0.62703356944911 0.12500000000000 0.31250000000000 32.065 > 17 51 S 0.12703356944911 0.62500000000000 0.31250000000000 32.065 > 17 52 S 0.62703356944911 0.62500000000000 0.31250000000000 32.065 > 17 53 S 0.12703356944911 0.12500000000000 0.81250000000000 32.065 > 17 54 S 0.62703356944911 0.12500000000000 0.81250000000000 32.065 > 17 55 S 0.12703356944911 0.62500000000000 0.81250000000000 32.065 > 17 56 S 0.62703356944911 0.62500000000000 0.81250000000000 32.065 > 17 57 S 0.12500000000000 0.37703356944911 0.43750000000000 32.065 > 25 58 S 0.62500000000000 0.37703356944911 0.43750000000000 32.065 > 25 59 S 0.12500000000000 0.87703356944911 0.43750000000000 32.065 > 25 60 S 0.62500000000000 0.87703356944911 0.43750000000000 32.065 > 25 61 S 0.12500000000000 0.37703356944911 0.93750000000000 32.065 > 25 62 S 0.62500000000000 0.37703356944911 0.93750000000000 32.065 > 25 63 S 0.12500000000000 0.87703356944911 0.93750000000000 32.065 > 25 64 S 0.62500000000000 0.87703356944911 0.93750000000000 32.065 > 25 65 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 65 66 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 65 67 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 65 68 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 65 69 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 65 70 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 65 71 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 65 72 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 65 73 Cu 0.00000000000000 0.25000000000000 0.12500000000000 63.546 > 73 74 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 73 75 Cu 0.00000000000000 0.75000000000000 0.12500000000000 63.546 > 73 76 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 73 77 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 73 78 Cu 0.50000000000000 0.25000000000000 0.62500000000000 63.546 > 73 79 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 73 80 Cu 0.50000000000000 0.75000000000000 0.62500000000000 63.546 > 73 81 Cu 0.25000000000000 0.25000000000000 0.25000000000000 63.546 > 65 82 Cu 0.75000000000000 0.25000000000000 0.25000000000000 63.546 > 65 83 Cu 0.25000000000000 0.75000000000000 0.25000000000000 63.546 > 65 84 Cu 0.75000000000000 0.75000000000000 0.25000000000000 63.546 > 65 85 Cu 0.25000000000000 0.25000000000000 0.75000000000000 63.546 > 65 86 Cu 0.75000000000000 0.25000000000000 0.75000000000000 63.546 > 65 87 Cu 0.25000000000000 0.75000000000000 0.75000000000000 63.546 > 65 88 Cu 0.75000000000000 0.75000000000000 0.75000000000000 63.546 > 65 89 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 73 90 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 73 91 Cu 0.25000000000000 0.50000000000000 0.37500000000000 63.546 > 73 92 Cu 0.75000000000000 0.50000000000000 0.37500000000000 63.546 > 73 93 Cu 0.25000000000000 0.00000000000000 0.87500000000000 63.546 > 73 94 Cu 0.75000000000000 0.00000000000000 0.87500000000000 63.546 > 73 95 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 73 96 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 73 97 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 97 98 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 97 99 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 97 100 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 97 101 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 97 102 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 97 103 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 97 104 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 97 105 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 105 106 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 105 107 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 105 108 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 105 109 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 105 110 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 105 111 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 105 112 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 105 113 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 97 114 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 97 115 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 97 116 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 97 117 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 97 118 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 97 119 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 97 120 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 97 121 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 105 122 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 105 123 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 105 124 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 105 125 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 105 126 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 105 127 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 105 128 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3438896 0.0000000 0.0000000 0.0000000 9.3438896 0.0000000 0.0000000 0.0000000 9.2203955 -------------------------- Born effective charges -------------------------- 1 S -1.4584205 0.0000000 0.0000000 0.0000000 -1.8906025 0.8708888 0.0000000 0.7839491 -1.7648849 2 S -1.8906025 0.0000000 0.8708888 0.0000000 -1.4584205 0.0000000 0.7839491 0.0000000 -1.7648849 3 S -1.4584205 0.0000000 0.0000000 0.0000000 -1.8906025 -0.8708888 0.0000000 -0.7839491 -1.7648849 4 S -1.8906025 0.0000000 -0.8708888 0.0000000 -1.4584205 0.0000000 -0.7839491 0.0000000 -1.7648849 5 Cu 0.6783133 -0.1659623 0.0000000 0.1659623 0.6783133 0.0000000 0.0000000 0.0000000 0.6809975 6 Cu 0.6783133 0.1659623 0.0000000 -0.1659623 0.6783133 0.0000000 0.0000000 0.0000000 0.6809975 7 Ga 2.6707097 0.1745793 0.0000000 -0.1745793 2.6707097 0.0000000 0.0000000 0.0000000 2.8487723 8 Ga 2.6707097 -0.1745793 0.0000000 0.1745793 2.6707097 0.0000000 0.0000000 0.0000000 2.8487723 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xzx) 0.00000003 (xzx) 0.00000003 (xxz) 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: 0.79, Number of G-points: 297, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 -0.000 0.000) 0.000 2.997 ( -0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 5.263 ( 0.000 0.000 0.000) 0.000 5.263 ( -0.000 0.000 0.000) 0.000 5.962 ( -0.000 -0.000 0.000) 0.000 8.072 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.332 ( 0.000 0.000 0.000) 0.000 9.867 ( 0.000 -0.000 0.000) 0.000 9.867 ( 0.000 -0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.434 ( 0.000 0.000 0.000) 0.000 10.434 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 10.698 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 16.098 16.098 0.000) 22.765 0.980 ( 22.429 22.429 0.000) 31.720 1.635 ( 36.368 36.368 0.000) 51.432 2.493 ( 0.292 0.292 0.000) 0.413 2.581 ( 2.782 2.782 -0.000) 3.934 2.941 ( -2.482 -2.482 0.000) 3.511 3.241 ( -1.329 -1.329 0.000) 1.879 3.479 ( -1.897 -1.897 0.000) 2.683 3.514 ( -0.176 -0.176 0.000) 0.249 5.240 ( -1.053 -1.053 0.000) 1.489 5.265 ( 0.117 0.117 0.000) 0.166 5.884 ( -3.317 -3.317 0.000) 4.691 8.100 ( 1.343 1.343 -0.000) 1.899 8.466 ( 0.558 0.558 0.000) 0.789 8.687 ( 0.287 0.287 0.000) 0.406 9.131 ( -1.941 -1.941 0.000) 2.745 9.291 ( -1.442 -1.442 -0.000) 2.039 9.781 ( -2.991 -2.991 -0.000) 4.230 10.187 ( -1.580 -1.580 0.000) 2.235 10.286 ( 2.587 2.587 -0.000) 3.659 10.505 ( 2.658 2.658 0.000) 3.758 10.556 ( -4.329 -4.329 0.000) 6.122 10.701 ( 2.207 2.207 0.000) 3.121 10.965 ( 2.118 2.118 0.000) 2.996 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 12.654 12.654 0.000) 17.895 1.841 ( 17.550 17.550 0.000) 24.820 2.447 ( -1.631 -1.631 0.000) 2.306 2.557 ( -4.101 -4.101 -0.000) 5.800 2.818 ( -2.918 -2.918 0.000) 4.127 3.002 ( 25.512 25.512 0.000) 36.079 3.136 ( -5.248 -5.248 -0.000) 7.422 3.338 ( -3.796 -3.796 0.000) 5.368 3.508 ( -0.023 -0.023 0.000) 0.032 5.182 ( -1.596 -1.596 0.000) 2.258 5.282 ( 0.907 0.907 -0.000) 1.282 5.733 ( -3.251 -3.251 0.000) 4.598 8.176 ( 1.962 1.962 0.000) 2.775 8.487 ( 0.268 0.268 0.000) 0.379 8.676 ( -0.847 -0.847 0.000) 1.198 9.009 ( -3.773 -3.773 0.000) 5.336 9.278 ( 1.625 1.625 0.000) 2.298 9.686 ( -1.088 -1.088 0.000) 1.538 10.133 ( -0.596 -0.596 0.000) 0.843 10.350 ( -2.081 -2.081 0.000) 2.943 10.452 ( 1.703 1.703 -0.000) 2.409 10.593 ( 0.985 0.985 0.000) 1.393 10.777 ( 1.056 1.056 0.000) 1.493 10.978 ( -1.693 -1.693 0.000) 2.394 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 9.491 9.491 0.000) 13.422 2.209 ( -2.250 -2.250 0.000) 3.182 2.312 ( -6.488 -6.488 -0.000) 9.176 2.465 ( 1.817 1.817 0.000) 2.570 2.711 ( -1.809 -1.809 0.000) 2.558 2.748 ( -12.203 -12.203 0.000) 17.258 2.994 ( -5.670 -5.670 0.000) 8.018 3.468 ( -2.211 -2.211 -0.000) 3.127 4.010 ( 18.547 18.547 0.000) 26.230 5.108 ( -2.108 -2.108 -0.000) 2.981 5.355 ( 2.508 2.508 0.000) 3.546 5.631 ( -1.713 -1.713 0.000) 2.423 8.241 ( 1.226 1.226 -0.000) 1.734 8.480 ( -0.709 -0.709 0.000) 1.003 8.647 ( -0.242 -0.242 0.000) 0.342 8.836 ( -4.004 -4.004 0.000) 5.663 9.448 ( 6.048 6.048 0.000) 8.553 9.695 ( 1.307 1.307 0.000) 1.849 10.150 ( 1.316 1.316 0.000) 1.861 10.222 ( -3.138 -3.138 -0.000) 4.438 10.556 ( -2.750 -2.750 0.000) 3.890 10.565 ( 2.683 2.683 0.000) 3.795 10.789 ( -0.334 -0.334 -0.000) 0.473 10.831 ( -4.933 -4.933 0.000) 6.976 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -2.330 -2.330 0.000) 3.295 2.071 ( -2.739 -2.739 0.000) 3.873 2.139 ( 3.211 3.211 0.000) 4.541 2.243 ( -6.628 -6.628 0.000) 9.373 2.314 ( -3.786 -3.786 0.000) 5.354 2.496 ( -6.477 -6.477 0.000) 9.160 3.114 ( 6.062 6.062 0.000) 8.573 3.330 ( -4.189 -4.189 -0.000) 5.924 4.628 ( 11.062 11.062 0.000) 15.643 4.965 ( -5.250 -5.250 0.000) 7.425 5.471 ( 2.678 2.678 0.000) 3.787 5.564 ( -1.731 -1.731 0.000) 2.448 8.309 ( 2.216 2.216 -0.000) 3.134 8.415 ( -2.371 -2.371 -0.000) 3.353 8.656 ( 0.614 0.614 0.000) 0.869 8.706 ( -1.998 -1.998 0.000) 2.826 9.711 ( 4.933 4.933 0.000) 6.976 9.765 ( 1.405 1.405 0.000) 1.987 10.124 ( -0.658 -0.658 -0.000) 0.930 10.187 ( -1.156 -1.156 0.000) 1.636 10.444 ( -0.184 -0.184 0.000) 0.260 10.578 ( -4.537 -4.537 0.000) 6.416 10.690 ( 1.311 1.311 0.000) 1.854 10.755 ( -1.272 -1.272 0.000) 1.799 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 0.000 25.529 -1.446) 25.570 1.492 ( 0.000 23.154 15.809) 28.036 2.357 ( 0.000 36.814 20.125) 41.956 2.535 ( 0.000 1.435 0.697) 1.595 2.595 ( 0.000 1.961 0.733) 2.093 2.903 ( -0.000 -1.638 -0.082) 1.640 3.188 ( -0.000 -0.522 -3.812) 3.848 3.432 ( -0.000 -0.367 -3.230) 3.251 3.507 ( -0.000 1.102 -2.029) 2.308 5.217 ( -0.000 -3.852 1.098) 4.006 5.294 ( 0.000 -0.280 2.858) 2.872 5.757 ( -0.000 -5.837 -5.489) 8.012 8.177 ( 0.000 -0.059 5.147) 5.147 8.546 ( 0.000 3.836 0.801) 3.919 8.618 ( -0.000 -0.464 -1.269) 1.351 9.069 ( -0.000 -4.707 -2.193) 5.193 9.280 ( -0.000 -2.705 2.223) 3.501 9.720 ( -0.000 -4.841 1.180) 4.983 10.108 ( -0.000 -1.060 -3.037) 3.216 10.341 ( -0.000 -1.535 0.423) 1.592 10.515 ( 0.000 8.149 -3.630) 8.921 10.634 ( 0.000 4.791 -1.226) 4.945 10.758 ( 0.000 2.589 1.667) 3.079 10.953 ( -0.000 -5.345 4.227) 6.814 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 6.122 18.673 -3.249) 19.918 1.843 ( -3.233 20.910 5.878) 21.960 2.451 ( -2.257 -3.990 0.989) 4.690 2.518 ( -2.443 -4.646 2.021) 5.625 2.852 ( -3.963 1.869 -3.295) 5.482 3.106 ( -1.864 -0.587 -1.615) 2.535 3.307 ( -0.183 8.918 5.070) 10.260 3.464 ( 5.280 9.342 5.993) 12.291 3.520 ( 1.461 7.956 1.328) 8.197 5.123 ( 0.899 -5.415 -1.115) 5.601 5.286 ( 0.207 -0.219 1.765) 1.790 5.626 ( -0.033 -5.448 -3.907) 6.705 8.210 ( 1.079 1.516 2.583) 3.183 8.554 ( -2.927 2.050 0.006) 3.574 8.675 ( 1.222 1.520 0.844) 2.125 8.942 ( -1.432 -5.478 -2.911) 6.366 9.233 ( 1.362 -1.399 0.543) 2.026 9.648 ( 1.125 -2.428 1.430) 3.034 10.098 ( 0.843 -0.489 -0.974) 1.378 10.291 ( -0.210 -3.119 -1.242) 3.364 10.602 ( -3.200 5.011 1.833) 6.222 10.712 ( -2.343 4.324 -0.552) 4.949 10.782 ( -0.059 0.132 1.145) 1.154 10.913 ( 0.951 -2.526 -0.805) 2.816 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -3.419 11.967 2.728) 12.741 2.216 ( -1.548 -1.164 0.156) 1.943 2.285 ( -0.188 -0.416 0.774) 0.899 2.477 ( 0.071 3.828 0.912) 3.936 2.721 ( -7.372 -3.399 -5.911) 10.042 2.876 ( -10.123 -2.012 0.036) 10.321 3.088 ( -11.909 -4.030 4.012) 13.197 3.426 ( -2.610 -3.448 -2.865) 5.187 4.223 ( 10.839 19.231 8.302) 23.585 5.048 ( 1.766 -4.446 -2.155) 5.246 5.313 ( 2.390 0.356 -0.325) 2.438 5.544 ( 1.200 -3.816 -1.910) 4.433 8.259 ( 0.674 1.330 1.164) 1.892 8.522 ( -3.424 0.580 -0.587) 3.522 8.704 ( -0.712 1.350 2.245) 2.715 8.802 ( -1.889 -3.518 -0.936) 4.102 9.331 ( 7.405 1.357 -2.848) 8.049 9.668 ( 2.983 -0.206 1.665) 3.422 10.126 ( 1.260 0.227 -0.142) 1.288 10.211 ( -1.301 -1.803 -0.960) 2.422 10.646 ( -2.589 2.846 1.474) 4.120 10.670 ( -4.752 1.223 0.581) 4.941 10.774 ( -0.716 -1.518 -0.008) 1.678 10.830 ( -2.769 -2.002 -0.564) 3.464 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -0.086 -4.392 -0.223) 4.399 2.174 ( -7.324 -3.697 -1.940) 8.430 2.271 ( -3.315 1.760 5.078) 6.315 2.391 ( -2.551 7.578 -1.172) 8.081 2.528 ( -9.305 2.062 8.376) 12.688 2.670 ( -11.857 0.389 1.505) 11.958 3.027 ( 4.597 5.909 -4.322) 8.645 3.255 ( -4.405 -5.306 -4.084) 8.015 4.704 ( 6.895 8.720 1.659) 11.240 4.971 ( -2.659 -2.900 0.652) 3.988 5.385 ( 4.170 -0.986 -2.439) 4.930 5.496 ( 1.123 -3.157 -0.215) 3.358 8.316 ( 1.199 2.663 -0.244) 2.931 8.424 ( -4.024 -1.701 -0.923) 4.465 8.711 ( -0.727 0.751 1.462) 1.797 8.743 ( -0.983 0.314 2.618) 2.814 9.517 ( 8.338 -2.146 -5.330) 10.126 9.736 ( 3.392 -0.804 2.744) 4.437 10.123 ( 0.264 0.338 -0.362) 0.561 10.197 ( -1.587 0.470 -0.605) 1.762 10.546 ( -4.266 2.299 0.374) 4.861 10.622 ( -5.607 -1.269 -0.900) 5.819 10.727 ( 0.290 1.535 1.652) 2.274 10.781 ( -1.383 -0.206 0.723) 1.574 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -11.317 11.317 19.915) 25.549 0.946 ( -16.817 16.817 6.638) 24.691 1.994 ( -29.970 29.970 27.652) 50.607 2.494 ( -0.820 0.820 0.125) 1.166 2.571 ( -2.536 2.536 -1.073) 3.744 2.942 ( 2.758 -2.758 -0.087) 3.902 3.203 ( 1.121 -1.121 -3.717) 4.041 3.442 ( 0.963 -0.963 -3.845) 4.079 3.479 ( -0.693 0.693 -3.709) 3.836 5.267 ( 1.298 -1.298 2.686) 3.253 5.289 ( 0.232 -0.232 2.448) 2.470 5.826 ( 3.055 -3.055 -6.011) 7.402 8.197 ( 1.746 -1.746 7.843) 8.222 8.471 ( -0.457 0.457 0.435) 0.779 8.652 ( -1.329 1.329 -2.786) 3.361 9.122 ( 2.274 -2.274 -1.097) 3.398 9.311 ( 2.161 -2.161 2.293) 3.820 9.790 ( 3.062 -3.062 0.968) 4.437 10.159 ( 0.992 -0.992 -2.571) 2.929 10.252 ( -5.469 5.469 -2.329) 8.078 10.489 ( -0.602 0.602 -3.602) 3.701 10.499 ( -2.825 2.825 -0.583) 4.038 10.723 ( -1.793 1.793 1.980) 3.217 11.066 ( 4.754 -4.754 5.876) 8.929 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 0.000 16.191 -2.390) 16.367 2.301 ( -0.000 -9.876 1.852) 10.049 2.443 ( 0.000 6.914 9.745) 11.948 2.648 ( 0.000 2.087 6.106) 6.453 2.802 ( -0.000 -1.418 -6.887) 7.031 3.058 ( -0.000 -1.093 -4.348) 4.483 3.434 ( -0.000 0.227 -1.381) 1.399 3.452 ( -0.000 -0.803 0.392) 0.894 4.098 ( 0.000 21.422 9.526) 23.445 4.852 ( -0.000 -11.346 -5.173) 12.470 5.317 ( 0.000 -0.555 1.784) 1.869 5.455 ( -0.000 -2.243 -2.743) 3.543 8.270 ( 0.000 0.742 1.565) 1.732 8.623 ( 0.000 1.385 0.332) 1.424 8.738 ( 0.000 2.047 -0.059) 2.048 8.780 ( -0.000 -3.593 -1.937) 4.082 9.197 ( -0.000 -1.817 0.720) 1.954 9.638 ( 0.000 -0.642 1.750) 1.864 10.081 ( 0.000 0.923 -0.083) 0.926 10.204 ( -0.000 -2.023 -1.655) 2.614 10.737 ( 0.000 0.761 -0.326) 0.828 10.747 ( 0.000 1.828 0.366) 1.864 10.799 ( -0.000 -1.005 -0.329) 1.057 10.902 ( 0.000 0.900 0.519) 1.039 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 0.379 -13.468 0.404) 13.479 2.309 ( -0.981 7.983 -1.141) 8.123 2.516 ( -3.858 -1.309 0.846) 4.161 2.586 ( -6.640 -1.529 -1.571) 6.992 2.743 ( -2.215 2.214 -0.446) 3.163 2.969 ( -4.582 -1.180 -1.065) 4.850 3.324 ( -5.859 -1.868 4.494) 7.616 3.402 ( -3.387 -1.653 0.497) 3.801 4.372 ( 7.275 -5.455 -7.233) 11.619 4.832 ( 4.589 6.997 1.343) 8.475 5.313 ( -0.058 0.406 1.500) 1.555 5.440 ( 1.024 -0.784 0.229) 1.310 8.293 ( 0.417 1.061 -0.145) 1.149 8.594 ( -3.487 -1.014 -0.586) 3.678 8.737 ( 0.318 0.789 0.103) 0.857 8.779 ( 0.641 -0.189 0.050) 0.670 9.211 ( 1.510 1.465 -0.512) 2.166 9.661 ( 1.329 1.094 1.002) 1.992 10.100 ( 0.564 -0.515 -0.824) 1.123 10.192 ( 0.415 1.408 -0.225) 1.485 10.714 ( -1.302 -2.949 0.558) 3.271 10.740 ( -0.304 -0.493 0.912) 1.080 10.791 ( -1.405 1.356 -0.823) 2.119 10.871 ( -2.826 -0.343 0.212) 2.854 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 4.085 -7.567 -2.614) 8.988 2.076 ( -8.077 -10.516 -9.551) 16.341 2.434 ( -0.600 2.572 -0.808) 2.762 2.495 ( -3.645 0.028 0.998) 3.779 2.701 ( -4.368 -0.462 -3.223) 5.448 2.969 ( -0.866 6.135 4.080) 7.418 3.188 ( -5.670 0.953 4.733) 7.447 3.292 ( -3.885 0.187 4.730) 6.124 4.381 ( 12.719 -12.155 -13.901) 22.422 5.083 ( 0.723 7.619 3.359) 8.358 5.312 ( -1.310 0.332 -0.360) 1.399 5.445 ( 1.146 -1.019 3.495) 3.816 8.339 ( 0.791 1.907 -1.743) 2.701 8.481 ( -3.593 -1.259 0.578) 3.851 8.755 ( 1.604 -1.279 -0.398) 2.089 8.796 ( -1.805 2.739 1.660) 3.676 9.272 ( 1.412 0.336 -3.231) 3.542 9.716 ( 1.487 0.565 0.999) 1.879 10.099 ( 0.554 -0.214 -0.758) 0.963 10.257 ( -0.195 2.810 0.643) 2.889 10.620 ( -0.415 -1.887 0.331) 1.961 10.671 ( -1.990 -3.211 -0.002) 3.777 10.792 ( -1.288 1.510 -0.145) 1.990 10.836 ( -2.157 2.011 1.032) 3.124 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -17.562 5.579 -2.065) 18.542 2.055 ( -16.240 -9.267 12.782) 22.649 2.464 ( 3.480 -2.383 0.229) 4.224 2.570 ( -0.490 -3.777 2.778) 4.714 2.782 ( 0.100 -3.272 -3.292) 4.643 3.053 ( 2.590 -1.191 -3.673) 4.649 3.347 ( -2.033 -3.643 -0.527) 4.206 3.445 ( 0.167 -1.556 -4.273) 4.551 3.757 ( -22.320 14.477 17.432) 31.806 5.098 ( 8.626 1.218 -1.425) 8.828 5.325 ( 0.774 -1.019 2.016) 2.388 5.525 ( 3.085 0.473 -6.193) 6.935 8.270 ( 0.061 0.867 3.295) 3.408 8.554 ( -1.860 -3.018 0.029) 3.546 8.696 ( -2.450 1.830 1.212) 3.289 8.878 ( 5.441 -1.046 -3.316) 6.457 9.244 ( 2.197 -0.655 0.731) 2.406 9.682 ( 2.177 0.769 1.787) 2.919 10.081 ( -0.212 1.061 -0.522) 1.201 10.264 ( 3.282 0.498 -1.424) 3.612 10.633 ( -4.934 -1.864 0.942) 5.358 10.699 ( -4.273 -0.483 -0.638) 4.347 10.808 ( 0.462 -1.467 1.366) 2.057 10.894 ( 2.546 -0.338 -1.093) 2.791 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -11.335 11.335 0.469) 16.037 1.651 ( -6.716 6.716 13.329) 16.367 2.456 ( 0.532 -0.532 0.377) 0.842 2.512 ( 2.937 -2.937 -1.167) 4.314 2.728 ( 2.495 -2.495 -2.037) 4.074 3.112 ( 1.540 -1.540 -1.930) 2.910 3.257 ( 2.231 -2.231 -0.533) 3.200 3.428 ( 0.206 -0.206 -5.172) 5.180 3.700 ( -19.479 19.479 19.568) 33.790 5.222 ( 3.089 -3.089 1.334) 4.567 5.305 ( 0.874 -0.874 1.338) 1.822 5.569 ( 1.496 -1.496 -7.785) 8.068 8.291 ( -0.231 0.231 4.541) 4.553 8.483 ( 0.217 -0.217 -0.337) 0.455 8.695 ( -1.626 1.626 0.892) 2.466 8.931 ( 3.976 -3.976 -3.434) 6.589 9.255 ( 1.177 -1.177 0.708) 1.809 9.723 ( 0.873 -0.873 1.373) 1.846 10.098 ( 0.067 -0.067 -0.917) 0.921 10.324 ( 1.025 -1.025 -1.152) 1.852 10.552 ( -2.468 2.468 2.904) 4.540 10.600 ( -1.762 1.762 -0.272) 2.507 10.797 ( -0.117 0.117 0.766) 0.784 10.933 ( 3.160 -3.160 -1.806) 4.820 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -0.000 -18.960 -0.310) 18.962 2.176 ( -0.000 -14.024 -13.580) 19.521 2.492 ( 0.000 3.048 -0.359) 3.069 2.623 ( -0.000 0.188 -4.156) 4.160 2.815 ( 0.000 -0.189 4.662) 4.665 3.064 ( 0.000 -0.394 4.339) 4.357 3.376 ( -0.000 -5.390 0.122) 5.392 3.467 ( 0.000 -0.377 3.706) 3.725 3.579 ( -0.000 -24.831 -16.013) 29.546 5.084 ( 0.000 9.712 1.393) 9.812 5.336 ( -0.000 1.199 -2.465) 2.741 5.520 ( 0.000 3.729 6.485) 7.481 8.260 ( -0.000 0.013 -3.389) 3.389 8.600 ( -0.000 -0.963 0.260) 0.998 8.664 ( -0.000 -4.026 -1.316) 4.236 8.889 ( 0.000 5.987 3.304) 6.838 9.256 ( 0.000 3.367 -1.349) 3.627 9.675 ( 0.000 2.825 -2.194) 3.577 10.067 ( -0.000 -0.411 0.484) 0.635 10.258 ( 0.000 2.926 1.943) 3.512 10.664 ( -0.000 -6.077 -0.088) 6.078 10.693 ( -0.000 -3.382 1.267) 3.612 10.831 ( -0.000 0.161 -1.415) 1.424 10.891 ( 0.000 1.900 -0.038) 1.901 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 8.338 -12.132 -8.535) 17.017 1.686 ( -8.234 -18.026 -17.676) 26.555 2.477 ( -1.464 -1.144 0.289) 1.880 2.567 ( -2.045 -0.553 1.396) 2.537 2.775 ( -1.137 -1.532 0.846) 2.087 3.091 ( 3.448 0.118 1.864) 3.921 3.203 ( 10.917 -15.662 -15.221) 24.416 3.378 ( 4.712 -5.697 0.100) 7.394 3.431 ( 0.208 -2.826 4.180) 5.049 5.250 ( -0.222 5.669 -1.941) 5.996 5.340 ( -1.752 0.578 -3.043) 3.559 5.595 ( -0.914 3.358 9.485) 10.103 8.284 ( 0.301 1.403 -5.022) 5.223 8.510 ( -2.300 -2.137 -0.185) 3.145 8.652 ( 2.547 -1.785 0.037) 3.110 8.995 ( -1.978 5.225 3.438) 6.560 9.301 ( -2.596 3.271 -2.626) 4.933 9.743 ( -0.984 3.474 -1.757) 4.015 10.087 ( 1.471 0.824 1.239) 2.092 10.320 ( 0.417 0.938 1.356) 1.701 10.507 ( 1.728 -6.321 -0.716) 6.591 10.592 ( -0.443 -5.555 1.060) 5.672 10.793 ( 0.064 -1.429 -1.448) 2.035 10.987 ( -1.803 5.918 0.233) 6.191 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 14.394 2.441 3.647) 15.048 2.275 ( -6.338 -2.494 -2.675) 7.318 2.385 ( 7.106 -4.745 -7.817) 11.581 2.608 ( 2.218 -3.349 -4.071) 5.719 2.751 ( -2.803 -4.456 4.774) 7.107 3.004 ( -1.896 -5.034 3.464) 6.398 3.359 ( -0.896 -6.508 -1.140) 6.667 3.428 ( -1.043 -2.658 2.292) 3.661 4.197 ( 17.988 8.452 -10.013) 22.255 4.899 ( -9.433 4.020 4.848) 11.342 5.312 ( -0.310 -0.359 -1.321) 1.404 5.470 ( -2.051 1.309 2.572) 3.540 8.276 ( 0.546 0.501 -1.506) 1.678 8.588 ( 1.280 -3.042 -0.049) 3.300 8.738 ( 0.471 0.051 -0.438) 0.645 8.790 ( -2.014 0.529 1.535) 2.587 9.208 ( -1.061 1.398 0.140) 1.760 9.654 ( -0.496 1.495 -1.551) 2.211 10.094 ( 0.857 1.089 0.125) 1.392 10.202 ( -2.189 -0.165 1.305) 2.554 10.713 ( 2.710 -1.727 -0.863) 3.327 10.753 ( 0.219 -0.136 0.408) 0.483 10.782 ( -0.820 -1.597 -0.055) 1.796 10.874 ( -0.053 -2.443 0.078) 2.445 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -10.519 1.144 -3.226) 11.062 2.266 ( -1.290 -4.784 3.544) 6.092 2.384 ( -3.841 -4.994 4.694) 7.857 2.464 ( 4.403 -4.850 -4.597) 8.003 2.692 ( 3.181 -3.205 1.998) 4.938 2.846 ( 3.185 -6.363 0.831) 7.164 3.161 ( 0.831 -9.123 -5.968) 10.933 3.303 ( -1.299 -5.875 1.502) 6.201 4.545 ( -1.346 8.399 4.054) 9.423 4.942 ( 3.258 4.811 -0.811) 5.867 5.311 ( -0.037 0.243 0.063) 0.254 5.470 ( -1.375 1.572 -0.822) 2.245 8.302 ( 1.377 0.349 0.216) 1.437 8.506 ( -0.825 -4.546 0.225) 4.626 8.737 ( 1.089 -0.237 -0.381) 1.177 8.792 ( -0.500 0.472 -1.042) 1.249 9.279 ( -0.485 5.242 2.363) 5.770 9.705 ( 0.497 2.795 -0.960) 2.997 10.114 ( -1.193 0.627 -0.087) 1.351 10.197 ( 2.404 -0.074 0.683) 2.500 10.660 ( -1.704 -4.013 -0.678) 4.412 10.710 ( -0.010 -3.764 0.299) 3.776 10.763 ( 0.409 -0.417 -0.953) 1.118 10.811 ( 0.585 -2.140 0.260) 2.234 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( -6.020 6.020 -3.399) 9.166 2.014 ( -2.257 2.257 5.396) 6.269 2.413 ( 2.026 -2.026 -3.488) 4.514 2.433 ( 2.554 -2.554 4.399) 5.692 2.612 ( 3.229 -3.229 3.346) 5.661 2.900 ( 6.145 -6.145 -5.795) 10.445 3.076 ( 4.400 -4.400 2.997) 6.907 3.197 ( 4.340 -4.340 -4.511) 7.617 4.607 ( -8.360 8.360 9.521) 15.179 5.058 ( 3.186 -3.186 -3.341) 5.609 5.309 ( -1.321 1.321 0.888) 2.069 5.472 ( -1.243 1.243 -2.500) 3.057 8.341 ( 0.949 -0.949 2.369) 2.722 8.421 ( 1.637 -1.637 -1.605) 2.817 8.756 ( 1.555 -1.555 -1.375) 2.594 8.785 ( -0.888 0.888 -0.504) 1.353 9.337 ( -4.470 4.470 3.293) 7.128 9.753 ( -1.625 1.625 -0.894) 2.466 10.109 ( -0.444 0.444 0.469) 0.783 10.231 ( 2.100 -2.100 -0.561) 3.022 10.598 ( 2.230 -2.230 0.843) 3.264 10.625 ( 1.461 -1.461 -0.520) 2.130 10.774 ( 0.548 -0.548 -1.032) 1.290 10.797 ( 1.228 -1.228 -0.279) 1.759 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -0.000 -17.346 -15.489) 23.255 0.986 ( -0.000 -23.680 -22.913) 32.951 1.543 ( -0.000 -37.320 -35.167) 51.279 2.504 ( -0.000 -2.112 0.739) 2.238 2.521 ( -0.000 -3.758 0.440) 3.784 2.973 ( 0.000 3.949 0.074) 3.950 3.218 ( 0.000 1.897 3.894) 4.332 3.447 ( 0.000 0.703 5.297) 5.344 3.476 ( 0.000 -1.609 4.346) 4.634 5.276 ( 0.000 1.821 -2.655) 3.219 5.296 ( -0.000 -0.039 -3.093) 3.094 5.859 ( 0.000 3.568 6.312) 7.250 8.231 ( 0.000 6.534 -9.603) 11.615 8.482 ( -0.000 -2.139 -0.722) 2.258 8.618 ( 0.000 -0.902 3.363) 3.482 9.146 ( 0.000 2.427 0.810) 2.558 9.340 ( 0.000 2.966 -3.569) 4.640 9.826 ( 0.000 4.594 -1.366) 4.793 10.110 ( 0.000 -2.877 5.649) 6.339 10.251 ( -0.000 -11.110 2.856) 11.471 10.413 ( 0.000 0.512 3.481) 3.519 10.517 ( -0.000 -6.251 2.587) 6.766 10.702 ( -0.000 -2.307 -2.301) 3.258 11.136 ( 0.000 12.551 -8.755) 15.303 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 23.875 4.357 -3.416) 24.509 1.394 ( 21.801 4.527 -5.183) 22.861 2.472 ( 3.539 -0.095 -1.298) 3.771 2.586 ( -0.197 0.409 0.068) 0.459 2.685 ( 23.511 15.701 -13.567) 31.358 2.895 ( 1.304 1.387 -4.046) 4.472 3.181 ( -0.877 -0.865 2.769) 3.030 3.414 ( -1.095 -1.957 1.608) 2.759 3.497 ( 0.708 -0.485 1.942) 2.123 5.216 ( -3.460 -0.266 -1.290) 3.702 5.288 ( -0.027 -0.386 -2.073) 2.109 5.739 ( -4.985 -1.697 5.199) 7.400 8.186 ( 0.577 0.849 -4.565) 4.680 8.504 ( 2.351 -1.945 -0.302) 3.066 8.662 ( 0.074 2.046 0.813) 2.203 9.050 ( -4.495 -1.902 2.102) 5.314 9.267 ( -1.860 -0.848 -1.056) 2.301 9.715 ( -3.686 -0.582 -1.050) 3.877 10.121 ( -1.612 0.649 1.926) 2.594 10.341 ( -0.126 0.345 0.587) 0.693 10.496 ( 3.817 -1.291 -0.197) 4.034 10.606 ( 5.284 -1.852 0.350) 5.610 10.763 ( 1.607 0.854 -1.462) 2.334 10.977 ( -3.606 0.946 -0.946) 3.846 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 17.324 -0.733 -5.970) 18.339 2.055 ( 13.737 11.135 8.924) 19.808 2.399 ( -4.671 -2.296 -0.565) 5.236 2.449 ( -2.699 -3.813 -0.909) 4.759 2.748 ( -0.420 -5.194 3.307) 6.172 3.000 ( -7.761 -7.532 -0.467) 10.825 3.179 ( -4.076 -9.559 -1.760) 10.540 3.478 ( -1.454 -1.354 2.368) 3.091 3.785 ( 21.836 17.083 -14.476) 31.276 5.134 ( -3.563 -0.218 0.301) 3.583 5.300 ( 0.720 1.372 0.098) 1.553 5.622 ( -3.490 -0.467 3.399) 4.894 8.236 ( 1.058 1.169 -2.210) 2.715 8.502 ( 1.100 -1.926 0.293) 2.237 8.682 ( 0.474 -0.207 -2.013) 2.078 8.893 ( -4.718 -3.098 2.201) 6.058 9.295 ( 1.852 4.467 2.231) 5.326 9.678 ( -0.723 1.582 -1.323) 2.186 10.117 ( 0.194 0.986 0.726) 1.240 10.277 ( -3.816 -1.382 0.288) 4.069 10.561 ( 4.355 -0.359 -2.458) 5.014 10.638 ( 2.087 -3.968 -0.738) 4.544 10.790 ( -0.163 0.373 -0.099) 0.419 10.898 ( -3.723 -2.386 1.432) 4.648 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 9.683 0.960 -1.591) 9.859 2.164 ( -3.942 -2.493 -1.839) 5.014 2.237 ( 0.117 -4.083 -4.066) 5.763 2.405 ( -6.153 -6.409 0.142) 8.886 2.577 ( -6.046 -9.566 -3.271) 11.780 2.679 ( -0.883 -8.879 -0.602) 8.943 2.915 ( 3.039 -0.272 4.990) 5.849 3.359 ( -4.352 -3.756 4.652) 7.395 4.459 ( 13.684 11.117 -7.318) 19.089 5.045 ( -3.499 -2.019 0.453) 4.065 5.380 ( 1.277 3.694 1.746) 4.281 5.560 ( -2.642 0.062 1.952) 3.285 8.274 ( 1.330 0.812 -0.379) 1.604 8.454 ( -1.067 -2.979 1.189) 3.380 8.695 ( 0.845 -0.075 -3.518) 3.619 8.759 ( -2.039 -1.990 -0.231) 2.859 9.509 ( 3.067 9.037 3.925) 10.319 9.733 ( 0.780 2.815 -1.430) 3.252 10.147 ( -1.957 0.238 -0.414) 2.014 10.183 ( 0.363 -0.894 1.050) 1.426 10.524 ( -0.367 -6.344 -0.373) 6.366 10.628 ( 1.471 -1.895 0.562) 2.464 10.734 ( -2.958 -2.355 -1.463) 4.054 10.789 ( -0.384 -1.002 -0.452) 1.164 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( -2.751 2.751 -3.889) 5.501 2.093 ( 0.178 -0.178 -0.733) 0.775 2.217 ( 1.661 -1.661 -3.927) 4.576 2.311 ( 4.343 -4.343 -7.052) 9.352 2.413 ( 5.059 -5.059 -4.506) 8.456 2.432 ( 4.899 -4.899 -0.694) 6.962 3.145 ( -0.498 0.498 7.707) 7.739 3.155 ( 0.057 -0.057 6.686) 6.686 4.829 ( -0.981 0.981 -0.485) 1.470 4.881 ( 1.651 -1.651 -3.313) 4.053 5.465 ( -2.420 2.420 2.867) 4.464 5.508 ( -0.478 0.478 0.784) 1.036 8.345 ( 0.372 -0.372 1.680) 1.760 8.353 ( 0.703 -0.703 0.783) 1.265 8.703 ( -0.020 0.020 -2.248) 2.248 8.724 ( 0.756 -0.756 -3.544) 3.702 9.673 ( -5.471 5.471 3.764) 8.604 9.786 ( -0.642 0.642 -1.605) 1.844 10.131 ( 0.092 -0.092 1.035) 1.043 10.152 ( 1.216 -1.216 0.210) 1.733 10.498 ( 2.356 -2.356 1.367) 3.602 10.504 ( 2.306 -2.306 0.168) 3.265 10.739 ( -0.190 0.190 -1.678) 1.699 10.756 ( 0.540 -0.540 -1.720) 1.882 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 30.231 -0.000) 30.231 0.694 ( 0.000 31.725 -0.000) 31.725 1.086 ( 0.000 50.710 -0.000) 50.710 2.511 ( 0.000 2.242 -0.000) 2.242 2.523 ( 0.000 3.513 -0.000) 3.513 2.965 ( -0.000 -2.857 0.000) 2.857 3.256 ( -0.000 -1.776 0.000) 1.776 3.500 ( -0.000 -1.292 0.000) 1.292 3.516 ( 0.000 0.120 -0.000) 0.120 5.250 ( -0.000 -1.257 0.000) 1.257 5.264 ( 0.000 0.071 -0.000) 0.071 5.920 ( -0.000 -3.832 0.000) 3.832 8.085 ( 0.000 1.204 -0.000) 1.204 8.474 ( 0.000 2.069 -0.000) 2.069 8.663 ( -0.000 -1.180 0.000) 1.180 9.152 ( -0.000 -1.886 0.000) 1.886 9.308 ( -0.000 -2.010 0.000) 2.010 9.813 ( -0.000 -4.397 0.000) 4.397 10.203 ( -0.000 -2.135 0.000) 2.135 10.266 ( 0.000 3.447 -0.000) 3.447 10.492 ( 0.000 5.145 -0.000) 5.145 10.613 ( -0.000 -2.199 0.000) 2.199 10.716 ( 0.000 1.460 -0.000) 1.460 10.881 ( 0.000 0.812 -0.000) 0.812 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -2.851 26.536 -0.000) 26.688 1.464 ( 16.686 22.461 -0.000) 27.981 2.406 ( 17.070 28.708 -0.000) 33.400 2.526 ( 4.742 7.900 -0.000) 9.214 2.602 ( 0.282 -0.973 0.000) 1.013 2.881 ( -2.356 -2.063 0.000) 3.131 3.210 ( -1.817 -1.424 0.000) 2.309 3.429 ( -3.497 -2.534 0.000) 4.318 3.513 ( -0.507 0.170 -0.000) 0.535 5.204 ( -0.527 -2.464 0.000) 2.520 5.268 ( 0.433 0.070 0.000) 0.438 5.789 ( -1.947 -5.432 0.000) 5.771 8.137 ( 1.501 2.102 -0.000) 2.583 8.501 ( -1.709 2.428 -0.000) 2.970 8.672 ( 1.624 -1.067 0.000) 1.943 9.071 ( -2.024 -3.817 0.000) 4.320 9.257 ( 0.309 -1.612 0.000) 1.641 9.705 ( -0.562 -3.796 0.000) 3.838 10.143 ( -0.330 -2.180 0.000) 2.205 10.343 ( 1.341 0.708 -0.000) 1.516 10.497 ( -4.844 1.036 -0.000) 4.954 10.607 ( -2.064 5.513 -0.000) 5.887 10.747 ( 1.424 1.751 -0.000) 2.257 10.965 ( 3.142 -1.441 0.000) 3.456 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 0.694 18.809 -0.000) 18.822 2.150 ( 9.607 10.128 -0.000) 13.959 2.394 ( -1.354 -4.401 0.000) 4.604 2.446 ( -2.948 -3.965 0.000) 4.941 2.786 ( -5.054 0.243 -0.000) 5.060 2.997 ( -10.269 -7.346 0.000) 12.626 3.164 ( -8.352 -5.453 0.000) 9.975 3.499 ( -0.460 -0.790 0.000) 0.914 3.622 ( 16.956 25.195 -0.000) 30.369 5.136 ( -0.546 -2.704 0.000) 2.758 5.302 ( 2.257 0.902 -0.000) 2.430 5.656 ( -0.718 -4.025 0.000) 4.088 8.214 ( 1.443 1.613 -0.000) 2.165 8.505 ( -1.741 1.221 -0.000) 2.126 8.662 ( -0.930 -0.069 -0.000) 0.932 8.916 ( -3.377 -4.897 0.000) 5.949 9.319 ( 5.674 2.111 -0.000) 6.054 9.665 ( 1.552 -0.879 0.000) 1.783 10.125 ( 0.987 -0.075 0.000) 0.990 10.279 ( -2.028 -3.616 0.000) 4.145 10.534 ( -0.235 4.929 -0.000) 4.935 10.631 ( -4.044 2.029 -0.000) 4.524 10.788 ( 0.418 -0.012 0.000) 0.418 10.913 ( -2.389 -4.026 0.000) 4.682 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 1.354 9.581 -0.000) 9.676 2.153 ( -3.448 -0.422 -0.000) 3.474 2.180 ( -4.509 -4.186 0.000) 6.152 2.414 ( -8.292 -5.900 0.000) 10.177 2.527 ( -14.125 -7.904 0.000) 16.186 2.673 ( -9.232 -1.610 -0.000) 9.371 2.985 ( 4.562 3.676 -0.000) 5.859 3.403 ( -2.877 -4.054 0.000) 4.971 4.380 ( 12.150 16.269 -0.000) 20.305 5.049 ( -2.569 -3.497 0.000) 4.339 5.399 ( 3.978 1.507 -0.000) 4.254 5.580 ( 0.140 -3.167 0.000) 3.170 8.271 ( 1.405 1.758 -0.000) 2.251 8.466 ( -2.640 -0.860 0.000) 2.777 8.656 ( -0.628 1.133 -0.000) 1.296 8.758 ( -2.730 -3.102 0.000) 4.132 9.552 ( 9.048 3.397 -0.000) 9.664 9.717 ( 2.992 0.473 0.000) 3.029 10.142 ( -0.101 -2.239 0.000) 2.242 10.194 ( -0.585 0.919 -0.000) 1.090 10.521 ( -5.849 -0.365 -0.000) 5.861 10.634 ( -0.221 3.388 -0.000) 3.396 10.719 ( -4.048 -4.775 0.000) 6.260 10.782 ( -1.529 -0.596 0.000) 1.641 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -2.384 0.678 0.000) 2.478 2.049 ( -0.678 2.384 0.000) 2.478 2.181 ( -3.863 -0.610 0.000) 3.911 2.181 ( 0.610 3.863 -0.000) 3.911 2.418 ( -10.781 -1.043 -0.000) 10.831 2.418 ( 1.043 10.781 -0.000) 10.831 3.221 ( -4.164 -6.194 0.000) 7.464 3.221 ( 6.194 4.164 -0.000) 7.464 4.834 ( -8.132 -6.856 0.000) 10.636 4.834 ( 6.856 8.132 -0.000) 10.636 5.506 ( -0.319 -3.462 0.000) 3.477 5.506 ( 3.462 0.319 0.000) 3.477 8.364 ( -2.983 -2.405 0.000) 3.832 8.364 ( 2.405 2.983 -0.000) 3.832 8.681 ( -1.565 -0.237 0.000) 1.583 8.681 ( 0.237 1.565 -0.000) 1.583 9.741 ( 2.066 -3.871 0.000) 4.388 9.741 ( 3.871 -2.066 0.000) 4.388 10.149 ( -2.788 -1.606 0.000) 3.218 10.149 ( 1.606 2.788 -0.000) 3.218 10.510 ( -5.345 -1.108 0.000) 5.458 10.510 ( 1.108 5.345 -0.000) 5.458 10.728 ( -1.883 -1.060 0.000) 2.161 10.728 ( 1.060 1.883 -0.000) 2.161 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 0.000 21.659 -3.966) 22.019 1.930 ( 0.000 17.986 10.808) 20.984 2.477 ( -0.000 -4.208 0.945) 4.312 2.547 ( -0.000 -4.912 3.128) 5.824 2.895 ( 0.000 3.540 -3.288) 4.831 3.090 ( 0.000 13.450 4.354) 14.137 3.269 ( 0.000 17.610 4.239) 18.113 3.439 ( 0.000 1.078 0.919) 1.417 3.527 ( 0.000 2.473 -1.494) 2.889 5.111 ( -0.000 -6.282 -1.416) 6.439 5.284 ( 0.000 -0.567 2.507) 2.570 5.626 ( -0.000 -6.279 -4.123) 7.512 8.198 ( 0.000 1.661 2.727) 3.193 8.607 ( -0.000 0.171 -0.427) 0.460 8.640 ( 0.000 4.407 1.032) 4.526 8.956 ( -0.000 -5.782 -3.319) 6.667 9.223 ( -0.000 -2.759 1.964) 3.387 9.636 ( -0.000 -3.027 1.564) 3.407 10.087 ( -0.000 -0.557 -1.337) 1.448 10.293 ( -0.000 -2.636 -1.473) 3.020 10.654 ( 0.000 4.872 0.758) 4.930 10.721 ( 0.000 3.107 -1.351) 3.388 10.800 ( 0.000 1.366 1.533) 2.054 10.886 ( -0.000 -1.354 0.354) 1.399 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 1.366 10.972 -1.525) 11.161 2.200 ( -0.543 9.896 3.551) 10.528 2.303 ( -1.610 -5.970 0.599) 6.212 2.487 ( -1.080 2.281 6.615) 7.080 2.873 ( -5.668 -0.798 -6.161) 8.409 3.064 ( -6.907 -2.091 -2.470) 7.627 3.310 ( -8.339 -2.987 3.417) 9.494 3.463 ( -0.584 -2.432 -1.178) 2.765 4.028 ( 6.942 25.314 6.805) 27.116 4.989 ( 3.060 -7.142 -3.971) 8.726 5.281 ( 0.841 -0.265 1.628) 1.852 5.518 ( 1.056 -4.535 -2.055) 5.090 8.245 ( 0.603 1.779 1.411) 2.349 8.590 ( -2.753 1.532 -0.263) 3.162 8.721 ( -0.758 2.262 1.014) 2.592 8.830 ( -0.663 -4.739 -2.159) 5.250 9.211 ( 3.756 -0.470 -0.093) 3.787 9.617 ( 1.777 -0.545 1.908) 2.664 10.102 ( 0.881 0.842 -0.562) 1.342 10.232 ( -0.635 -2.342 -1.405) 2.804 10.689 ( -2.171 3.012 1.283) 3.928 10.752 ( -1.198 -1.223 0.384) 1.755 10.791 ( -1.800 1.305 -0.754) 2.348 10.874 ( -1.177 -1.003 0.071) 1.548 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( -1.432 -6.272 -2.960) 7.082 2.304 ( -2.870 3.483 3.014) 5.427 2.355 ( -3.189 2.344 1.695) 4.306 2.489 ( -8.163 -0.620 -3.804) 9.027 2.693 ( -4.716 1.493 0.443) 4.967 2.877 ( -7.411 0.327 -0.812) 7.463 3.036 ( -6.994 -0.301 5.213) 8.728 3.337 ( -3.342 -4.832 -1.399) 6.039 4.564 ( 6.160 11.597 0.943) 13.165 4.960 ( 3.638 -2.946 -1.791) 5.012 5.314 ( 2.478 -0.235 -0.215) 2.498 5.466 ( 1.361 -3.407 -0.147) 3.672 8.297 ( 0.692 2.233 0.515) 2.394 8.516 ( -4.562 -1.304 -0.630) 4.787 8.729 ( -0.791 0.974 0.638) 1.408 8.763 ( -0.932 -0.074 1.200) 1.521 9.349 ( 7.180 0.539 -4.139) 8.305 9.667 ( 2.785 -0.033 2.585) 3.800 10.120 ( 0.030 -0.250 -0.549) 0.604 10.213 ( -0.022 1.360 -0.760) 1.558 10.643 ( -4.117 -1.610 0.956) 4.522 10.700 ( -1.338 -0.808 0.966) 1.837 10.754 ( -3.099 1.305 -0.103) 3.364 10.816 ( -2.066 0.073 -0.147) 2.072 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -0.369 0.369 -7.938) 7.956 2.112 ( -0.578 0.578 -4.746) 4.816 2.332 ( -2.696 2.696 4.428) 5.843 2.480 ( -3.024 3.024 2.775) 5.098 2.670 ( -4.500 4.500 -1.898) 6.641 2.710 ( -6.829 6.829 8.905) 13.137 3.121 ( 0.522 -0.522 -1.755) 1.904 3.163 ( -0.295 0.295 0.553) 0.692 4.757 ( 3.717 -3.717 -6.519) 8.374 4.974 ( -2.500 2.500 5.178) 6.271 5.346 ( 2.002 -2.002 -2.710) 3.920 5.436 ( 2.411 -2.411 1.616) 3.773 8.375 ( -0.833 0.833 -1.119) 1.625 8.396 ( -1.214 1.214 0.888) 1.932 8.736 ( -1.590 1.590 0.668) 2.346 8.755 ( -0.561 0.561 1.865) 2.027 9.445 ( 3.977 -3.977 -7.224) 9.155 9.700 ( 2.185 -2.185 4.603) 5.544 10.138 ( -0.182 0.182 -2.259) 2.273 10.214 ( -1.485 1.485 1.229) 2.433 10.604 ( -1.054 1.054 0.229) 1.509 10.608 ( -1.641 1.641 0.947) 2.506 10.762 ( -1.564 1.564 0.031) 2.212 10.789 ( -1.130 1.130 0.662) 1.730 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -0.000 -14.431 -0.716) 14.449 2.321 ( 0.000 9.810 -0.250) 9.813 2.552 ( 0.000 1.016 4.102) 4.226 2.658 ( -0.000 -1.104 -0.236) 1.128 2.779 ( -0.000 -0.325 -3.057) 3.075 3.021 ( -0.000 -2.071 -1.755) 2.715 3.389 ( -0.000 -3.111 3.196) 4.460 3.439 ( -0.000 -1.743 1.696) 2.432 4.284 ( -0.000 -8.656 -8.926) 12.434 4.780 ( 0.000 9.337 1.730) 9.496 5.313 ( 0.000 0.160 2.527) 2.532 5.430 ( -0.000 -0.136 -0.466) 0.486 8.288 ( 0.000 0.958 -0.200) 0.979 8.636 ( -0.000 -0.949 -0.934) 1.331 8.729 ( -0.000 -0.310 0.156) 0.347 8.771 ( 0.000 0.829 -0.397) 0.919 9.198 ( 0.000 2.046 0.597) 2.131 9.647 ( 0.000 1.485 0.947) 1.761 10.094 ( -0.000 -0.143 -1.355) 1.363 10.186 ( 0.000 0.724 0.081) 0.729 10.724 ( -0.000 -1.962 0.645) 2.065 10.746 ( -0.000 -1.537 0.589) 1.645 10.806 ( 0.000 1.351 -0.849) 1.596 10.904 ( -0.000 -0.795 0.349) 0.868 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 2.270 -9.985 -6.549) 12.155 2.290 ( -9.638 -11.117 -10.541) 18.100 2.463 ( -2.028 1.652 0.059) 2.617 2.580 ( -4.408 -1.508 1.869) 5.019 2.768 ( -1.472 -0.210 -1.787) 2.325 2.973 ( -0.330 1.451 4.056) 4.320 3.283 ( -2.872 -2.420 6.647) 7.635 3.353 ( -2.013 -2.950 4.480) 5.730 4.100 ( 12.629 -16.875 -17.777) 27.573 5.057 ( 1.184 10.863 3.600) 11.505 5.332 ( -0.168 1.422 2.486) 2.869 5.435 ( -0.272 0.192 1.370) 1.410 8.321 ( 0.740 1.589 -1.673) 2.423 8.556 ( -3.283 -2.175 -0.257) 3.947 8.716 ( 1.981 -2.387 -0.826) 3.210 8.828 ( -1.118 4.336 1.721) 4.797 9.268 ( -0.528 3.873 -1.879) 4.337 9.699 ( 0.131 2.557 0.363) 2.586 10.086 ( 0.631 -0.539 -1.165) 1.430 10.243 ( 1.141 2.925 0.717) 3.220 10.634 ( -1.054 -4.642 0.558) 4.792 10.689 ( 0.160 -4.337 0.555) 4.375 10.827 ( -1.669 0.848 -0.540) 1.948 10.874 ( -1.260 1.853 0.889) 2.411 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 2.495 -2.495 -12.924) 13.397 1.905 ( 3.007 -3.007 -12.708) 13.401 2.451 ( -0.052 0.052 1.200) 1.202 2.507 ( -1.052 1.052 -0.744) 1.664 2.715 ( -1.773 1.773 -0.968) 2.687 3.046 ( -0.371 0.371 5.451) 5.476 3.197 ( -0.644 0.644 5.284) 5.362 3.297 ( 0.228 -0.228 8.230) 8.237 4.073 ( 16.574 -16.574 -18.948) 30.141 5.205 ( -3.410 3.410 5.078) 7.002 5.337 ( -2.119 2.119 -1.960) 3.580 5.431 ( 0.157 -0.157 4.773) 4.779 8.367 ( -0.405 0.405 -3.085) 3.138 8.470 ( -0.702 0.702 1.029) 1.430 8.714 ( 2.247 -2.247 -1.161) 3.383 8.867 ( -3.321 3.321 3.056) 5.603 9.305 ( -2.726 2.726 -4.518) 5.939 9.732 ( -1.062 1.062 0.960) 1.783 10.099 ( 0.022 -0.022 -1.235) 1.236 10.299 ( -0.872 0.872 1.555) 1.985 10.588 ( 2.119 -2.119 0.851) 3.115 10.589 ( 3.081 -3.081 -0.996) 4.470 10.810 ( -0.329 0.329 -0.572) 0.737 10.897 ( -3.398 3.398 1.981) 5.198 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -13.877 5.889 -2.927) 15.356 1.898 ( -14.301 -1.092 5.032) 15.200 2.411 ( 4.602 -2.190 0.873) 5.171 2.486 ( -1.178 -3.963 2.255) 4.710 2.689 ( 1.270 -5.017 -2.086) 5.580 3.006 ( 7.805 -3.364 -0.282) 8.504 3.213 ( 1.890 -8.754 1.087) 9.022 3.403 ( 2.177 -2.673 -5.465) 6.461 4.090 ( -17.057 15.721 16.264) 28.330 5.122 ( 5.937 0.469 -1.093) 6.055 5.303 ( -0.316 -0.626 0.417) 0.816 5.535 ( 1.649 0.353 -5.269) 5.532 8.289 ( 0.313 0.710 3.064) 3.160 8.494 ( -0.916 -2.552 -0.587) 2.774 8.728 ( -1.488 1.280 2.309) 3.030 8.842 ( 4.016 -2.399 -2.859) 5.483 9.255 ( -0.899 2.155 -1.191) 2.621 9.708 ( 0.576 1.585 1.453) 2.226 10.101 ( -0.527 0.796 -0.763) 1.222 10.268 ( 3.723 -0.428 -0.562) 3.789 10.608 ( -2.813 -0.399 1.797) 3.362 10.656 ( -2.818 -3.256 1.107) 4.446 10.791 ( 0.723 -0.160 0.031) 0.742 10.864 ( 3.036 -2.372 -1.846) 4.272 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -0.000 -13.997 -11.372) 18.034 1.829 ( -0.000 -18.369 -17.980) 25.704 2.499 ( -0.000 -1.480 0.514) 1.566 2.595 ( -0.000 -3.668 0.365) 3.686 2.755 ( -0.000 -12.417 -8.177) 14.867 2.984 ( -0.000 -9.689 -12.913) 16.144 3.105 ( -0.000 -3.271 1.779) 3.724 3.348 ( 0.000 -2.912 5.554) 6.271 3.434 ( 0.000 -2.966 5.385) 6.148 5.250 ( 0.000 6.110 -2.152) 6.478 5.360 ( -0.000 0.876 -3.661) 3.764 5.605 ( 0.000 4.132 10.099) 10.912 8.281 ( -0.000 2.227 -4.996) 5.470 8.557 ( -0.000 -3.248 0.019) 3.248 8.604 ( -0.000 -1.439 -0.283) 1.466 9.016 ( 0.000 5.668 3.297) 6.557 9.334 ( 0.000 4.156 -3.319) 5.319 9.757 ( 0.000 4.857 -2.481) 5.454 10.060 ( 0.000 -0.378 1.608) 1.652 10.321 ( 0.000 2.818 2.072) 3.497 10.486 ( -0.000 -10.890 -0.139) 10.891 10.598 ( -0.000 -5.454 2.064) 5.832 10.794 ( -0.000 -2.438 -1.630) 2.933 11.006 ( 0.000 7.934 -0.964) 7.992 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 3.951 -3.951 -22.779) 23.455 1.368 ( 6.033 -6.033 -22.638) 24.193 2.432 ( 4.759 -4.759 -5.910) 8.957 2.541 ( 1.991 -1.991 2.036) 3.475 2.576 ( 15.126 -15.126 -16.994) 27.321 2.964 ( 1.595 -1.595 -5.384) 5.838 3.110 ( -0.156 0.156 5.684) 5.688 3.335 ( 1.204 -1.204 7.045) 7.248 3.371 ( 2.368 -2.368 7.591) 8.297 5.334 ( -1.929 1.929 -3.853) 4.721 5.352 ( -1.006 1.006 -3.897) 4.148 5.656 ( -2.200 2.200 11.598) 12.008 8.331 ( -2.694 2.694 -5.553) 6.734 8.480 ( 0.248 -0.248 -0.407) 0.537 8.612 ( 2.254 -2.254 1.111) 3.376 9.082 ( -2.812 2.812 3.245) 5.132 9.383 ( -4.288 4.288 -5.263) 8.030 9.818 ( -3.287 3.287 -1.767) 4.973 10.110 ( -0.080 0.080 2.014) 2.018 10.232 ( 6.780 -6.780 -0.361) 9.595 10.441 ( 1.834 -1.834 1.861) 3.192 10.483 ( 3.093 -3.093 1.028) 4.493 10.762 ( 1.270 -1.270 -1.780) 2.528 11.122 ( -6.110 6.110 -0.011) 8.640 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 8.692 0.109 1.772) 8.871 2.207 ( 6.946 -2.420 -0.910) 7.412 2.306 ( 0.551 -1.535 -2.783) 3.225 2.518 ( -0.645 -5.104 -0.694) 5.191 2.645 ( -2.476 -4.699 0.235) 5.316 2.858 ( -4.110 -8.379 1.371) 9.433 3.172 ( -1.701 -10.875 -3.849) 11.661 3.347 ( -2.746 -4.786 5.010) 7.453 4.406 ( 12.344 10.418 -9.576) 18.778 4.991 ( -5.834 3.819 3.478) 7.792 5.310 ( 0.231 0.468 -0.047) 0.524 5.501 ( -1.554 1.361 2.262) 3.063 8.286 ( 0.161 0.303 -1.338) 1.382 8.510 ( 0.436 -4.032 0.556) 4.094 8.740 ( -0.763 0.071 -0.686) 1.029 8.793 ( -0.215 -0.247 -0.297) 0.442 9.277 ( 0.765 5.441 2.012) 5.851 9.700 ( -0.110 2.754 -1.279) 3.038 10.121 ( 1.024 1.303 0.399) 1.704 10.194 ( -2.617 -0.704 0.502) 2.756 10.665 ( 2.157 -3.723 -0.286) 4.312 10.692 ( 0.483 -4.375 -1.416) 4.624 10.774 ( -0.726 0.262 0.102) 0.778 10.816 ( -1.371 -2.606 0.785) 3.048 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( -6.232 2.364 -4.689) 8.150 2.141 ( -7.846 -4.066 0.330) 8.844 2.337 ( 5.165 -2.058 1.938) 5.888 2.374 ( 1.831 -3.208 -3.219) 4.900 2.582 ( -0.023 -6.883 0.665) 6.915 2.741 ( 7.522 -3.940 -0.014) 8.491 2.980 ( 4.708 -6.210 -1.334) 7.906 3.161 ( -1.404 -7.398 3.737) 8.407 4.710 ( -0.332 7.086 2.081) 7.393 4.992 ( 1.320 -0.486 -1.653) 2.171 5.345 ( -1.286 3.038 1.227) 3.520 5.495 ( -1.015 0.544 -0.372) 1.211 8.307 ( 1.616 0.221 0.797) 1.815 8.413 ( -0.409 -4.080 -0.030) 4.100 8.734 ( 0.359 0.119 -0.924) 0.999 8.795 ( 0.041 -0.193 -1.717) 1.728 9.431 ( -3.334 8.794 2.732) 9.794 9.770 ( 0.137 2.954 -0.613) 3.020 10.123 ( -1.137 0.128 -0.571) 1.279 10.183 ( 2.067 -1.330 0.770) 2.575 10.549 ( 1.781 -5.654 0.295) 5.935 10.607 ( 0.217 -5.262 0.218) 5.271 10.765 ( 0.363 0.366 -1.892) 1.961 10.786 ( -0.039 -0.513 0.350) 0.623 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -0.000 -0.000 -32.477) 32.477 0.642 ( -0.000 -0.000 -32.477) 32.477 0.985 ( -0.000 -0.000 -50.658) 50.658 2.476 ( 0.000 0.000 0.603) 0.603 2.476 ( 0.000 0.000 0.603) 0.603 3.030 ( 0.000 0.000 1.157) 1.157 3.244 ( 0.000 0.000 3.596) 3.596 3.454 ( 0.000 0.000 6.114) 6.114 3.454 ( 0.000 0.000 6.114) 6.114 5.295 ( -0.000 -0.000 -3.179) 3.179 5.295 ( -0.000 -0.000 -3.179) 3.179 5.898 ( 0.000 0.000 6.612) 6.612 8.459 ( -0.000 -0.000 -0.645) 0.645 8.459 ( -0.000 -0.000 -0.645) 0.645 8.539 ( 0.000 0.000 1.401) 1.401 9.171 ( 0.000 0.000 0.321) 0.321 9.397 ( -0.000 -0.000 -6.487) 6.487 9.881 ( -0.000 -0.000 -1.531) 1.531 9.881 ( -0.000 -0.000 -1.531) 1.531 10.175 ( 0.000 0.000 4.455) 4.455 10.427 ( 0.000 0.000 0.720) 0.720 10.427 ( 0.000 0.000 0.720) 0.720 10.676 ( -0.000 -0.000 -2.839) 2.839 11.369 ( 0.000 0.000 1.716) 1.716 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 10.695 10.695 -9.348) 17.781 1.715 ( 17.359 17.359 9.456) 26.308 2.448 ( -1.410 -1.410 -0.261) 2.011 2.541 ( -3.931 -3.931 1.504) 5.759 2.778 ( -2.068 -2.068 2.815) 4.060 3.133 ( -3.927 -3.927 0.441) 5.571 3.173 ( 12.000 12.000 -10.940) 20.191 3.399 ( 6.692 6.692 -8.534) 12.743 3.493 ( -0.153 -0.153 1.791) 1.804 5.194 ( -2.009 -2.009 -1.216) 3.091 5.287 ( 0.384 0.384 -0.544) 0.769 5.690 ( -2.857 -2.857 4.455) 6.015 8.210 ( 1.328 1.328 -3.401) 3.885 8.486 ( 0.140 0.140 0.065) 0.209 8.681 ( 0.024 0.024 -0.523) 0.524 8.987 ( -3.924 -3.924 2.175) 5.960 9.264 ( 0.766 0.766 1.103) 1.546 9.697 ( -0.984 -0.984 -1.087) 1.766 10.121 ( -0.389 -0.389 1.126) 1.253 10.343 ( -1.484 -1.484 0.725) 2.221 10.488 ( 1.641 1.641 -3.252) 3.995 10.598 ( 1.209 1.209 -0.350) 1.745 10.783 ( 0.761 0.761 -0.569) 1.218 10.964 ( -2.158 -2.158 1.345) 3.335 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 8.404 8.404 -3.338) 12.345 2.202 ( 1.725 1.725 2.259) 3.324 2.319 ( -5.685 -5.685 -0.933) 8.093 2.432 ( 2.321 2.321 2.222) 3.964 2.670 ( -1.524 -1.524 4.074) 4.608 2.799 ( -11.107 -11.107 -4.772) 16.416 2.975 ( -8.040 -8.040 0.046) 11.370 3.435 ( -2.814 -2.814 3.618) 5.379 4.142 ( 16.264 16.264 -11.866) 25.881 5.107 ( -2.236 -2.236 0.161) 3.167 5.341 ( 2.197 2.197 1.325) 3.378 5.603 ( -1.437 -1.437 2.797) 3.458 8.255 ( 0.701 0.701 -1.415) 1.728 8.473 ( -0.938 -0.938 0.747) 1.522 8.681 ( 0.298 0.298 -3.365) 3.392 8.821 ( -3.492 -3.492 1.478) 5.155 9.408 ( 5.758 5.758 3.714) 8.950 9.710 ( 1.350 1.350 -1.435) 2.388 10.141 ( 1.247 1.247 0.945) 2.001 10.229 ( -3.041 -3.041 -0.544) 4.334 10.561 ( -2.954 -2.954 -0.568) 4.216 10.584 ( 2.059 2.059 -1.728) 3.386 10.792 ( -0.160 -0.160 -0.208) 0.307 10.822 ( -4.344 -4.344 0.805) 6.196 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -0.025 -0.025 -1.736) 1.736 2.133 ( -2.499 -2.499 -4.635) 5.828 2.174 ( 3.287 3.287 -2.994) 5.529 2.282 ( -5.091 -5.091 -4.258) 8.365 2.376 ( -5.794 -5.794 -7.186) 10.898 2.497 ( -6.731 -6.731 -0.671) 9.543 3.017 ( 6.718 6.718 9.351) 13.330 3.267 ( -4.969 -4.969 6.467) 9.551 4.679 ( 9.553 9.553 -4.732) 14.314 4.972 ( -4.673 -4.673 -0.602) 6.636 5.451 ( 2.637 2.637 1.933) 4.201 5.543 ( -1.679 -1.679 2.026) 3.121 8.299 ( 1.727 1.727 0.697) 2.539 8.396 ( -2.507 -2.507 1.651) 3.911 8.700 ( 0.445 0.445 -3.987) 4.037 8.725 ( -1.080 -1.080 -1.682) 2.272 9.679 ( 5.716 5.716 2.976) 8.614 9.772 ( 0.868 0.868 -0.714) 1.420 10.127 ( -1.052 -1.052 -0.342) 1.526 10.173 ( -1.141 -1.141 1.442) 2.164 10.440 ( -0.426 -0.426 0.216) 0.640 10.557 ( -4.026 -4.026 1.638) 5.924 10.722 ( 0.825 0.825 -2.575) 2.827 10.770 ( -0.951 -0.951 -1.210) 1.809 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 26.519 -0.000) 26.519 1.317 ( 0.000 26.962 -0.000) 26.962 2.117 ( 0.000 46.485 -0.000) 46.485 2.538 ( -0.000 -0.552 0.000) 0.552 2.585 ( 0.000 0.717 -0.000) 0.717 2.906 ( -0.000 -1.422 0.000) 1.422 3.226 ( -0.000 -0.535 0.000) 0.535 3.466 ( -0.000 -1.725 0.000) 1.725 3.521 ( 0.000 0.420 -0.000) 0.420 5.208 ( -0.000 -2.811 0.000) 2.811 5.264 ( -0.000 -0.193 0.000) 0.193 5.810 ( -0.000 -6.297 0.000) 6.297 8.120 ( 0.000 2.095 -0.000) 2.095 8.538 ( 0.000 3.830 -0.000) 3.830 8.633 ( -0.000 -1.444 0.000) 1.444 9.092 ( -0.000 -3.790 0.000) 3.790 9.257 ( -0.000 -2.706 0.000) 2.706 9.710 ( -0.000 -4.898 0.000) 4.898 10.147 ( -0.000 -2.740 0.000) 2.740 10.326 ( 0.000 1.198 -0.000) 1.198 10.588 ( 0.000 0.756 -0.000) 0.756 10.622 ( 0.000 6.465 -0.000) 6.465 10.749 ( 0.000 1.526 -0.000) 1.526 10.892 ( 0.000 0.051 -0.000) 0.051 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -5.125 21.918 -0.000) 22.509 1.897 ( 11.585 18.035 -0.000) 21.436 2.439 ( -2.281 -4.740 0.000) 5.260 2.499 ( -1.606 -6.594 0.000) 6.786 2.888 ( -3.974 2.474 -0.000) 4.682 3.109 ( 3.936 10.069 -0.000) 10.811 3.235 ( 0.165 12.388 -0.000) 12.390 3.406 ( -0.787 5.143 -0.000) 5.203 3.524 ( -0.863 1.757 -0.000) 1.957 5.135 ( 0.462 -4.095 0.000) 4.121 5.267 ( 1.044 -0.116 0.000) 1.051 5.665 ( -0.219 -6.140 0.000) 6.144 8.184 ( 1.224 2.249 -0.000) 2.560 8.554 ( -2.874 2.245 -0.000) 3.647 8.667 ( 0.881 0.955 -0.000) 1.300 8.973 ( -1.926 -5.357 0.000) 5.692 9.226 ( 2.838 -1.210 0.000) 3.085 9.634 ( 1.199 -2.719 0.000) 2.972 10.109 ( 0.520 -0.902 0.000) 1.041 10.304 ( -0.459 -2.957 0.000) 2.992 10.581 ( -3.834 5.145 -0.000) 6.416 10.717 ( -3.853 4.411 -0.000) 5.857 10.770 ( 1.251 0.455 -0.000) 1.331 10.921 ( 1.551 -2.501 0.000) 2.943 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( -2.831 13.708 -0.000) 13.997 2.216 ( -1.746 -0.546 0.000) 1.830 2.263 ( -3.362 -5.122 0.000) 6.126 2.480 ( 3.408 3.645 -0.000) 4.990 2.814 ( -7.847 1.042 -0.000) 7.915 2.848 ( -12.494 -5.654 0.000) 13.714 3.047 ( -9.898 -4.619 0.000) 10.923 3.454 ( -1.845 -3.489 0.000) 3.947 4.135 ( 10.550 22.574 -0.000) 24.918 5.069 ( 0.704 -3.697 0.000) 3.763 5.317 ( 3.452 0.417 0.000) 3.477 5.564 ( 1.183 -4.615 0.000) 4.764 8.247 ( 0.926 1.727 -0.000) 1.960 8.528 ( -3.206 0.769 -0.000) 3.297 8.679 ( -1.439 1.606 -0.000) 2.157 8.813 ( -2.383 -4.441 0.000) 5.040 9.362 ( 8.505 1.852 -0.000) 8.704 9.650 ( 3.083 -0.591 0.000) 3.139 10.127 ( 1.004 0.054 0.000) 1.006 10.221 ( -1.492 -1.455 0.000) 2.084 10.629 ( -2.499 3.077 -0.000) 3.964 10.665 ( -4.481 1.486 -0.000) 4.721 10.774 ( -1.098 -1.560 0.000) 1.908 10.835 ( -2.951 -2.429 0.000) 3.822 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -1.727 1.021 -0.000) 2.006 2.153 ( -2.779 2.334 -0.000) 3.629 2.237 ( -8.272 -2.829 0.000) 8.743 2.366 ( -11.486 -1.312 -0.000) 11.560 2.440 ( -4.219 7.302 -0.000) 8.433 2.667 ( -11.764 0.570 -0.000) 11.777 3.075 ( 7.211 4.057 -0.000) 8.274 3.295 ( -3.000 -6.188 0.000) 6.877 4.683 ( 7.078 12.136 -0.000) 14.049 4.965 ( -3.819 -4.360 0.000) 5.796 5.413 ( 4.833 -0.174 0.000) 4.836 5.498 ( 1.221 -4.555 0.000) 4.716 8.318 ( 1.796 2.746 -0.000) 3.282 8.435 ( -3.786 -2.114 0.000) 4.336 8.690 ( -1.098 1.955 -0.000) 2.242 8.719 ( -1.844 -0.430 0.000) 1.893 9.588 ( 8.804 0.334 0.000) 8.810 9.692 ( 2.950 -3.290 0.000) 4.419 10.128 ( 0.404 1.340 -0.000) 1.400 10.203 ( -1.715 -0.356 0.000) 1.751 10.542 ( -3.688 2.210 -0.000) 4.299 10.630 ( -5.239 -2.582 0.000) 5.840 10.712 ( 0.000 3.085 -0.000) 3.085 10.771 ( -2.046 -0.394 0.000) 2.084 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 0.000 14.309 -2.348) 14.500 2.225 ( 0.000 6.919 6.062) 9.199 2.323 ( -0.000 -6.049 1.181) 6.163 2.501 ( 0.000 1.115 7.748) 7.828 2.935 ( -0.000 0.277 -5.661) 5.668 3.140 ( -0.000 -0.948 -3.682) 3.802 3.421 ( -0.000 -1.874 2.435) 3.073 3.447 ( -0.000 -1.755 0.001) 1.755 3.953 ( 0.000 27.952 5.155) 28.423 4.951 ( -0.000 -8.685 -4.592) 9.824 5.272 ( 0.000 -0.691 2.389) 2.487 5.506 ( -0.000 -4.669 -2.164) 5.147 8.238 ( 0.000 2.040 1.449) 2.502 8.623 ( 0.000 1.463 -0.188) 1.475 8.730 ( 0.000 3.604 0.575) 3.649 8.835 ( -0.000 -5.491 -3.018) 6.266 9.173 ( -0.000 -1.571 1.621) 2.257 9.597 ( 0.000 -0.544 2.024) 2.096 10.092 ( 0.000 1.034 -0.791) 1.302 10.238 ( -0.000 -2.450 -1.595) 2.923 10.722 ( 0.000 1.613 1.105) 1.955 10.749 ( -0.000 -0.200 -0.171) 0.263 10.819 ( -0.000 0.406 -1.556) 1.609 10.884 ( 0.000 0.677 1.324) 1.487 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -1.160 -8.058 -4.543) 9.323 2.318 ( 0.547 5.049 1.021) 5.180 2.403 ( -1.700 4.987 5.780) 7.821 2.586 ( -0.042 4.670 4.393) 6.412 2.818 ( -7.365 -3.453 -7.855) 11.308 3.017 ( -5.814 -2.733 -1.923) 6.706 3.223 ( -8.249 -4.892 5.281) 10.949 3.389 ( -1.280 -4.576 0.868) 4.830 4.453 ( 4.058 11.812 -1.700) 12.605 4.855 ( 5.049 -3.020 -2.887) 6.554 5.270 ( 1.783 -0.761 2.414) 3.096 5.450 ( 0.202 -1.643 -0.736) 1.812 8.285 ( 0.378 2.063 0.649) 2.196 8.608 ( -3.840 -0.565 -0.770) 3.957 8.737 ( 0.083 -0.918 0.080) 0.925 8.781 ( -0.637 0.727 -0.312) 1.016 9.226 ( 4.220 2.229 -0.955) 4.867 9.625 ( 1.181 1.330 2.165) 2.802 10.122 ( -0.174 0.543 -1.144) 1.278 10.204 ( 0.629 0.114 -0.797) 1.022 10.702 ( -1.472 -3.108 0.557) 3.484 10.720 ( -0.851 -0.390 1.062) 1.416 10.808 ( -1.677 0.700 -0.784) 1.979 10.866 ( -2.192 -0.197 0.371) 2.232 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 1.058 0.877 -10.676) 10.765 2.246 ( -10.203 -7.215 -7.991) 14.833 2.378 ( -1.836 2.235 5.792) 6.474 2.528 ( -1.747 1.236 -3.513) 4.113 2.740 ( -3.377 2.208 2.678) 4.842 2.870 ( -5.587 -0.157 3.342) 6.512 3.066 ( 0.618 2.137 5.809) 6.220 3.229 ( -2.969 -5.250 2.577) 6.559 4.619 ( 8.582 -5.839 -10.989) 15.116 4.985 ( 1.741 3.843 6.707) 7.923 5.316 ( 1.499 1.147 -0.141) 1.893 5.411 ( -0.637 -1.650 0.440) 1.823 8.352 ( 1.197 2.950 0.098) 3.185 8.475 ( -4.323 -2.246 0.166) 4.875 8.751 ( 0.491 0.732 0.413) 0.973 8.779 ( -1.795 1.395 0.354) 2.301 9.368 ( 3.188 1.599 -6.055) 7.028 9.665 ( 0.769 -0.070 4.125) 4.197 10.129 ( 0.628 0.974 -2.030) 2.337 10.243 ( -0.661 1.250 0.800) 1.624 10.606 ( -0.354 -1.609 0.811) 1.836 10.657 ( -1.666 -2.745 1.062) 3.382 10.796 ( -1.713 1.840 -0.208) 2.523 10.824 ( -1.972 0.854 0.276) 2.166 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -0.000 -11.091 -7.955) 13.649 2.396 ( -0.000 -7.034 -7.106) 9.999 2.492 ( -0.000 -0.482 -0.347) 0.594 2.646 ( -0.000 -1.541 2.158) 2.652 2.775 ( -0.000 0.167 -1.326) 1.337 2.984 ( 0.000 -1.459 2.884) 3.232 3.310 ( -0.000 -4.459 5.979) 7.458 3.376 ( -0.000 -4.031 5.125) 6.520 3.942 ( -0.000 -19.761 -19.996) 28.113 5.043 ( 0.000 12.044 3.723) 12.606 5.330 ( 0.000 1.693 4.219) 4.546 5.441 ( 0.000 0.913 -0.166) 0.928 8.312 ( 0.000 1.471 -1.776) 2.306 8.600 ( -0.000 -2.039 -0.420) 2.081 8.687 ( -0.000 -3.086 -1.006) 3.246 8.841 ( 0.000 4.854 1.635) 5.122 9.276 ( 0.000 5.101 -0.875) 5.176 9.701 ( 0.000 3.620 -0.175) 3.624 10.078 ( -0.000 -1.087 -1.695) 2.013 10.228 ( 0.000 2.730 1.102) 2.944 10.653 ( -0.000 -4.961 0.887) 5.039 10.680 ( -0.000 -4.822 0.415) 4.840 10.847 ( 0.000 0.826 -0.201) 0.851 10.887 ( 0.000 1.282 0.439) 1.355 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 4.868 -0.488 -16.979) 17.670 2.014 ( -9.597 -13.753 -15.946) 23.141 2.464 ( -1.088 -1.453 1.138) 2.143 2.539 ( -2.132 -1.952 1.262) 3.154 2.759 ( -1.950 -0.156 0.143) 1.961 3.002 ( 3.158 0.665 5.779) 6.620 3.213 ( -0.152 -3.917 7.104) 8.114 3.281 ( 0.918 -3.944 8.510) 9.424 3.718 ( 15.562 -18.611 -23.640) 33.873 5.241 ( -0.669 6.361 6.790) 9.328 5.376 ( -0.964 2.684 0.565) 2.908 5.443 ( -1.187 0.485 1.538) 2.002 8.361 ( 0.536 2.252 -2.812) 3.642 8.510 ( -2.580 -2.058 0.167) 3.305 8.664 ( 2.477 -2.479 -1.292) 3.735 8.924 ( -1.922 4.281 3.902) 6.103 9.372 ( -3.018 5.907 -4.760) 8.164 9.766 ( -2.137 3.644 -0.137) 4.226 10.084 ( 1.595 0.465 -1.139) 2.015 10.295 ( 0.794 1.345 1.249) 1.999 10.518 ( 2.176 -6.368 -0.367) 6.739 10.572 ( 0.645 -6.078 0.848) 6.171 10.814 ( -0.132 -1.281 -0.733) 1.482 10.962 ( -2.488 5.550 2.330) 6.513 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -5.627 5.627 5.180) 9.495 2.076 ( -8.685 8.685 -9.367) 15.447 2.357 ( 3.923 -3.923 3.159) 6.385 2.433 ( 0.183 -0.183 1.370) 1.394 2.596 ( 3.141 -3.141 -2.395) 5.047 2.896 ( 8.260 -8.260 4.232) 12.425 3.012 ( 8.222 -8.222 3.288) 12.083 3.329 ( 4.308 -4.308 -7.264) 9.480 4.390 ( -12.499 12.499 12.878) 21.870 5.098 ( 2.695 -2.695 -1.012) 3.943 5.314 ( -1.533 1.533 -1.155) 2.457 5.535 ( 0.419 -0.419 -3.849) 3.894 8.293 ( 0.324 -0.324 2.436) 2.478 8.452 ( 1.447 -1.447 -1.460) 2.514 8.754 ( -1.144 1.144 3.490) 3.847 8.787 ( 2.339 -2.339 -1.857) 3.793 9.336 ( -5.059 5.059 -2.806) 7.685 9.742 ( -1.428 1.428 1.581) 2.564 10.118 ( -0.962 0.962 -1.154) 1.784 10.236 ( 2.660 -2.660 0.058) 3.762 10.578 ( 3.007 -3.007 1.108) 4.394 10.617 ( -0.263 0.263 1.348) 1.398 10.791 ( 0.025 -0.025 -0.495) 0.496 10.806 ( 2.736 -2.736 -0.745) 3.940 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.000 0.847 -26.304) 26.318 1.438 ( -0.000 -17.165 -23.286) 28.929 2.239 ( -0.000 -24.013 -34.716) 42.212 2.486 ( -0.000 -2.715 0.502) 2.761 2.504 ( -0.000 -4.061 1.258) 4.251 2.966 ( 0.000 2.743 -0.502) 2.789 3.116 ( 0.000 1.790 6.492) 6.734 3.308 ( 0.000 -1.252 8.946) 9.033 3.353 ( 0.000 -4.269 8.223) 9.265 5.344 ( 0.000 2.883 -4.168) 5.068 5.372 ( -0.000 0.293 -4.508) 4.517 5.680 ( 0.000 2.713 12.319) 12.614 8.364 ( 0.000 5.658 -4.504) 7.232 8.496 ( -0.000 -2.160 -0.561) 2.232 8.572 ( -0.000 -2.040 1.159) 2.346 9.112 ( 0.000 3.165 3.043) 4.391 9.442 ( 0.000 6.387 -6.864) 9.376 9.866 ( 0.000 4.891 -2.826) 5.649 10.042 ( -0.000 -2.117 1.788) 2.771 10.205 ( -0.000 -13.207 0.969) 13.242 10.383 ( 0.000 1.916 1.038) 2.179 10.476 ( -0.000 -5.531 1.979) 5.875 10.747 ( -0.000 -1.757 -2.018) 2.676 11.197 ( 0.000 9.153 0.835) 9.191 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 8.716 -0.668 -1.806) 8.926 2.193 ( -0.635 -0.081 0.887) 1.094 2.290 ( 0.667 -2.105 -1.769) 2.829 2.416 ( -3.766 -3.907 -0.186) 5.430 2.590 ( 2.117 -0.439 1.867) 2.857 2.684 ( -7.258 -6.866 -2.030) 10.196 2.926 ( -0.434 -11.292 -5.737) 12.673 3.232 ( -4.532 -6.068 8.000) 11.016 4.612 ( 8.366 8.939 -7.542) 14.380 5.027 ( -3.470 -0.662 1.558) 3.861 5.347 ( 1.065 2.995 1.301) 3.435 5.518 ( -1.108 0.070 1.999) 2.287 8.288 ( 0.165 0.014 -1.017) 1.030 8.428 ( -0.923 -3.607 1.337) 3.956 8.742 ( -1.147 0.291 -0.352) 1.235 8.784 ( 0.909 -0.484 -2.422) 2.632 9.434 ( 3.141 9.044 2.890) 10.001 9.761 ( 0.464 2.667 -1.268) 2.989 10.143 ( 1.198 0.634 1.166) 1.788 10.171 ( -2.765 -1.483 -0.311) 3.153 10.536 ( -0.675 -6.657 -0.842) 6.744 10.615 ( -0.587 -3.974 0.744) 4.086 10.766 ( -0.762 -0.633 -1.576) 1.862 10.790 ( -0.174 -0.087 0.538) 0.572 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -1.884 1.884 -0.597) 2.730 2.146 ( -1.330 1.330 -4.755) 5.113 2.301 ( 2.322 -2.322 3.276) 4.639 2.309 ( 1.267 -1.267 -4.478) 4.823 2.475 ( 1.156 -1.156 -5.319) 5.565 2.626 ( 5.944 -5.944 -8.912) 12.251 2.948 ( 0.714 -0.714 11.703) 11.747 3.013 ( 3.490 -3.490 4.967) 7.003 4.831 ( -3.349 3.349 0.958) 4.832 4.945 ( 2.402 -2.402 -2.871) 4.448 5.416 ( -2.759 2.759 1.702) 4.257 5.491 ( 0.625 -0.625 0.493) 1.012 8.312 ( 0.052 -0.052 1.515) 1.517 8.347 ( 1.563 -1.563 -0.268) 2.226 8.744 ( -0.729 0.729 -1.529) 1.844 8.784 ( 0.787 -0.787 -1.853) 2.161 9.615 ( -7.237 7.237 1.706) 10.376 9.801 ( 0.663 -0.663 0.022) 0.938 10.120 ( 0.127 -0.127 -0.198) 0.267 10.145 ( 1.639 -1.639 0.502) 2.371 10.468 ( 1.919 -1.919 1.586) 3.143 10.509 ( 2.984 -2.984 -0.674) 4.274 10.774 ( -0.172 0.172 -1.500) 1.519 10.778 ( 0.065 -0.065 -0.363) 0.374 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 0.000 20.862 -0.000) 20.862 1.817 ( 0.000 20.254 -0.000) 20.254 2.467 ( -0.000 -5.410 0.000) 5.410 2.515 ( -0.000 -6.315 0.000) 6.315 2.935 ( 0.000 3.207 -0.000) 3.207 2.998 ( 0.000 31.699 -0.000) 31.699 3.261 ( 0.000 6.996 -0.000) 6.996 3.431 ( -0.000 -1.707 0.000) 1.707 3.540 ( 0.000 2.159 -0.000) 2.159 5.128 ( -0.000 -4.874 0.000) 4.874 5.257 ( -0.000 -0.429 0.000) 0.429 5.667 ( -0.000 -7.025 0.000) 7.025 8.170 ( 0.000 2.517 -0.000) 2.517 8.612 ( -0.000 -0.307 0.000) 0.307 8.629 ( 0.000 4.673 -0.000) 4.673 8.994 ( -0.000 -5.478 0.000) 5.478 9.199 ( -0.000 -2.712 0.000) 2.712 9.620 ( -0.000 -3.362 0.000) 3.362 10.103 ( -0.000 -1.179 0.000) 1.179 10.308 ( -0.000 -2.264 0.000) 2.264 10.645 ( 0.000 3.716 -0.000) 3.716 10.735 ( 0.000 3.154 -0.000) 3.154 10.784 ( 0.000 2.486 -0.000) 2.486 10.882 ( -0.000 -0.940 0.000) 0.940 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( -3.029 12.249 -0.000) 12.618 2.184 ( 4.596 8.139 -0.000) 9.347 2.320 ( -1.938 -5.490 0.000) 5.822 2.403 ( 1.327 0.888 -0.000) 1.596 2.941 ( -4.633 1.755 -0.000) 4.954 3.092 ( -8.499 -3.451 0.000) 9.173 3.264 ( -9.044 -3.709 0.000) 9.775 3.473 ( 0.272 -2.589 0.000) 2.603 3.960 ( 5.551 28.124 -0.000) 28.667 5.030 ( 2.301 -5.822 0.000) 6.260 5.263 ( 1.699 -0.410 0.000) 1.748 5.539 ( 0.980 -5.439 0.000) 5.526 8.231 ( 0.650 2.204 -0.000) 2.298 8.594 ( -2.682 1.701 -0.000) 3.176 8.710 ( -1.223 2.569 -0.000) 2.846 8.854 ( -1.396 -5.565 0.000) 5.738 9.212 ( 5.332 -0.001 0.000) 5.332 9.596 ( 1.857 -0.814 0.000) 2.028 10.109 ( 0.658 0.831 -0.000) 1.060 10.246 ( -0.805 -2.347 0.000) 2.481 10.675 ( -2.372 3.340 -0.000) 4.096 10.747 ( -1.649 -1.414 0.000) 2.173 10.800 ( -2.205 1.940 -0.000) 2.937 10.873 ( -0.375 -1.653 0.000) 1.695 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -2.547 -0.827 0.000) 2.678 2.200 ( -2.242 0.429 -0.000) 2.283 2.369 ( -2.204 5.872 -0.000) 6.272 2.520 ( -4.986 2.775 -0.000) 5.706 2.702 ( -15.508 -6.688 0.000) 16.889 2.863 ( -4.751 1.415 -0.000) 4.957 2.994 ( -3.591 -0.423 -0.000) 3.616 3.351 ( -2.186 -6.213 0.000) 6.586 4.549 ( 5.327 16.097 -0.000) 16.955 4.980 ( 2.389 -4.702 0.000) 5.274 5.317 ( 4.090 -0.425 0.000) 4.112 5.468 ( 1.143 -4.091 0.000) 4.248 8.290 ( 0.899 2.392 -0.000) 2.556 8.523 ( -4.496 -1.535 0.000) 4.751 8.719 ( -1.322 1.638 -0.000) 2.105 8.754 ( -1.509 -0.457 0.000) 1.576 9.398 ( 8.730 1.789 -0.000) 8.911 9.634 ( 2.279 -1.098 0.000) 2.530 10.127 ( -0.214 0.346 -0.000) 0.407 10.221 ( -0.075 0.846 -0.000) 0.849 10.632 ( -4.094 -1.605 0.000) 4.397 10.689 ( -0.949 -1.036 0.000) 1.405 10.757 ( -3.476 1.430 -0.000) 3.758 10.817 ( -2.311 -0.000 -0.000) 2.311 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -6.808 -0.762 0.000) 6.851 2.162 ( 0.762 6.808 0.000) 6.851 2.299 ( -7.998 -0.418 0.000) 8.009 2.299 ( 0.418 7.998 0.000) 8.009 2.675 ( -10.535 -0.069 -0.000) 10.535 2.675 ( 0.069 10.535 -0.000) 10.535 3.148 ( -2.820 -7.345 0.000) 7.868 3.148 ( 7.345 2.820 -0.000) 7.868 4.870 ( -3.227 -2.884 0.000) 4.327 4.870 ( 2.884 3.227 0.000) 4.327 5.399 ( 1.478 -3.746 0.000) 4.027 5.399 ( 3.746 -1.478 0.000) 4.027 8.386 ( -3.680 -2.212 0.000) 4.294 8.386 ( 2.212 3.680 -0.000) 4.294 8.732 ( -1.891 1.312 -0.000) 2.302 8.732 ( -1.312 1.891 -0.000) 2.302 9.586 ( 1.868 -4.370 0.000) 4.752 9.586 ( 4.370 -1.868 0.000) 4.752 10.182 ( -2.480 -0.807 0.000) 2.608 10.182 ( 0.807 2.480 0.000) 2.608 10.598 ( -2.704 -0.629 0.000) 2.777 10.598 ( 0.629 2.704 -0.000) 2.777 10.772 ( -2.347 0.949 -0.000) 2.532 10.772 ( -0.949 2.347 -0.000) 2.532 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( -0.000 -8.755 -5.120) 10.142 2.310 ( 0.000 6.332 1.549) 6.519 2.421 ( 0.000 5.069 6.559) 8.289 2.576 ( 0.000 4.711 6.873) 8.333 2.903 ( -0.000 -3.152 -7.477) 8.114 3.090 ( -0.000 -3.777 -3.537) 5.174 3.326 ( -0.000 -6.225 2.803) 6.827 3.392 ( -0.000 -3.990 2.946) 4.960 4.407 ( 0.000 10.352 -3.672) 10.984 4.795 ( -0.000 -2.265 -2.697) 3.522 5.248 ( 0.000 -1.343 3.404) 3.660 5.450 ( -0.000 -0.562 -1.014) 1.159 8.281 ( 0.000 2.065 0.616) 2.155 8.656 ( 0.000 0.758 -1.064) 1.307 8.731 ( -0.000 -3.420 0.005) 3.420 8.788 ( 0.000 1.638 -1.262) 2.068 9.180 ( 0.000 2.746 1.026) 2.931 9.614 ( 0.000 2.089 1.996) 2.889 10.124 ( 0.000 1.554 -1.496) 2.157 10.196 ( -0.000 -1.239 -0.764) 1.455 10.715 ( -0.000 -2.205 0.261) 2.221 10.730 ( -0.000 -1.536 0.862) 1.762 10.825 ( -0.000 0.461 -1.079) 1.173 10.891 ( 0.000 -0.331 0.914) 0.972 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 0.545 -1.997 -12.167) 12.342 2.389 ( -1.242 0.935 2.054) 2.576 2.431 ( -3.511 -2.171 2.576) 4.866 2.606 ( -4.750 -2.133 -5.030) 7.240 2.780 ( -1.285 -0.298 0.376) 1.371 2.947 ( -3.033 -3.554 -1.266) 4.841 3.124 ( -4.386 -4.109 8.426) 10.349 3.271 ( -0.881 -6.536 4.194) 7.815 4.423 ( 8.841 -10.151 -15.910) 20.841 4.933 ( 2.401 5.268 9.465) 11.096 5.280 ( 1.466 2.976 1.599) 3.682 5.446 ( -1.782 0.848 -1.061) 2.240 8.333 ( 0.589 2.496 0.083) 2.566 8.564 ( -3.885 -2.903 -0.405) 4.867 8.727 ( 1.605 -0.506 -0.363) 1.721 8.811 ( -1.118 1.861 0.248) 2.185 9.313 ( 1.910 6.032 -2.511) 6.807 9.670 ( -0.939 2.828 2.254) 3.737 10.121 ( -0.022 -0.148 -2.162) 2.168 10.234 ( 1.329 2.070 0.406) 2.493 10.623 ( -1.188 -4.336 0.438) 4.517 10.674 ( -0.018 -3.888 0.903) 3.992 10.829 ( -1.208 0.922 0.205) 1.534 10.862 ( -1.407 0.359 0.352) 1.494 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -2.241 2.241 -17.263) 17.551 2.120 ( 0.386 -0.386 -9.411) 9.427 2.410 ( -0.974 0.974 2.564) 2.910 2.534 ( 0.256 -0.256 -1.122) 1.179 2.758 ( -0.252 0.252 -2.673) 2.696 2.895 ( -1.390 1.390 9.674) 9.872 3.080 ( 1.827 -1.827 5.772) 6.324 3.141 ( 1.808 -1.808 7.283) 7.719 4.418 ( 11.789 -11.789 -17.213) 23.964 5.013 ( 1.181 -1.181 13.346) 13.451 5.374 ( -2.718 2.718 -1.740) 4.220 5.401 ( -1.538 1.538 -0.070) 2.176 8.405 ( -0.686 0.686 -1.150) 1.504 8.446 ( -1.035 1.035 1.392) 2.020 8.743 ( 1.370 -1.370 -1.841) 2.673 8.818 ( -1.917 1.917 2.139) 3.453 9.420 ( -3.004 3.004 -7.129) 8.298 9.677 ( -1.636 1.636 4.748) 5.282 10.145 ( -0.139 0.139 -3.292) 3.298 10.263 ( -0.702 0.702 2.262) 2.470 10.575 ( 2.018 -2.018 0.307) 2.870 10.593 ( 2.578 -2.578 0.489) 3.678 10.819 ( -0.509 0.509 -0.496) 0.874 10.860 ( -2.289 2.289 1.775) 3.692 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -0.000 -2.386 -18.210) 18.366 2.145 ( -0.000 -14.301 -14.443) 20.325 2.479 ( -0.000 -1.682 1.561) 2.294 2.576 ( -0.000 -4.694 1.334) 4.880 2.781 ( 0.000 -0.328 0.702) 0.774 2.962 ( 0.000 -0.410 5.576) 5.591 3.208 ( -0.000 -4.828 7.577) 8.984 3.266 ( -0.000 -6.679 7.043) 9.707 3.527 ( -0.000 -18.185 -25.482) 31.306 5.247 ( 0.000 7.247 7.259) 10.257 5.384 ( 0.000 3.114 2.715) 4.131 5.459 ( 0.000 0.677 -0.714) 0.984 8.354 ( 0.000 2.627 -2.612) 3.704 8.550 ( -0.000 -2.637 0.377) 2.664 8.626 ( -0.000 -2.542 -1.812) 3.122 8.945 ( 0.000 4.606 4.125) 6.183 9.407 ( 0.000 7.333 -4.269) 8.485 9.799 ( 0.000 5.577 -1.380) 5.745 10.054 ( -0.000 -1.071 -1.170) 1.586 10.285 ( 0.000 2.266 1.469) 2.701 10.497 ( -0.000 -9.740 -0.762) 9.770 10.563 ( -0.000 -5.878 1.458) 6.056 10.816 ( -0.000 -2.118 -0.697) 2.229 10.990 ( 0.000 6.735 2.418) 7.156 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -0.091 0.091 -22.889) 22.889 1.772 ( 2.908 -2.908 -19.099) 19.537 2.437 ( 0.488 -0.488 1.134) 1.327 2.500 ( 1.762 -1.762 1.950) 3.164 2.753 ( 0.998 -0.998 -1.151) 1.821 2.993 ( 1.216 -1.216 6.493) 6.717 3.132 ( 3.580 -3.580 6.652) 8.359 3.197 ( 3.647 -3.647 10.238) 11.464 3.364 ( 13.050 -13.050 -25.383) 31.383 5.332 ( -2.623 2.623 12.536) 13.073 5.428 ( -1.733 1.733 -3.842) 4.558 5.455 ( -0.727 0.727 1.203) 1.582 8.408 ( -1.740 1.740 -2.782) 3.714 8.483 ( 0.011 -0.011 0.139) 0.140 8.612 ( 2.471 -2.471 -1.144) 3.677 8.997 ( -2.448 2.448 5.617) 6.599 9.507 ( -6.284 6.284 -7.321) 11.514 9.847 ( -4.038 4.038 -0.894) 5.780 10.098 ( 0.285 -0.285 -0.983) 1.062 10.253 ( 4.882 -4.882 -1.264) 7.019 10.411 ( 3.164 -3.164 1.160) 4.623 10.462 ( 3.419 -3.419 1.083) 4.955 10.788 ( 1.008 -1.008 -1.024) 1.756 11.078 ( -4.783 4.783 4.208) 7.966 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -0.000 -0.000 -28.040) 28.040 1.223 ( -0.000 -0.000 -28.040) 28.040 1.915 ( -0.000 -0.000 -45.898) 45.898 2.457 ( 0.000 0.000 1.316) 1.316 2.457 ( 0.000 0.000 1.316) 1.316 3.006 ( 0.000 0.000 0.644) 0.644 3.145 ( 0.000 0.000 6.494) 6.494 3.293 ( 0.000 0.000 10.348) 10.348 3.293 ( 0.000 0.000 10.348) 10.348 5.374 ( -0.000 -0.000 -4.796) 4.796 5.374 ( -0.000 -0.000 -4.796) 4.796 5.710 ( 0.000 0.000 13.037) 13.037 8.473 ( -0.000 -0.000 -0.642) 0.642 8.473 ( -0.000 -0.000 -0.642) 0.642 8.517 ( 0.000 0.000 0.502) 0.502 9.145 ( 0.000 0.000 2.843) 2.843 9.557 ( -0.000 -0.000 -9.681) 9.681 9.925 ( -0.000 -0.000 -3.052) 3.052 9.925 ( -0.000 -0.000 -3.052) 3.052 10.091 ( 0.000 0.000 3.515) 3.515 10.406 ( 0.000 0.000 1.556) 1.556 10.406 ( 0.000 0.000 1.556) 1.556 10.728 ( -0.000 -0.000 -2.267) 2.267 11.314 ( 0.000 0.000 4.234) 4.234 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 2.423 2.423 -0.311) 3.440 2.186 ( -2.441 -2.441 -0.566) 3.498 2.234 ( 0.263 0.263 -3.389) 3.410 2.348 ( -2.620 -2.620 -0.537) 3.744 2.556 ( -2.956 -2.956 -2.980) 5.134 2.570 ( -5.002 -5.002 -10.914) 13.006 2.831 ( 4.276 4.276 5.310) 8.048 3.098 ( -6.370 -6.370 10.191) 13.602 4.777 ( 6.458 6.458 -4.601) 10.227 4.977 ( -3.436 -3.436 0.463) 4.881 5.414 ( 2.651 2.651 1.388) 3.998 5.502 ( -1.391 -1.391 1.687) 2.591 8.294 ( 0.776 0.776 -0.311) 1.141 8.364 ( -2.302 -2.302 1.473) 3.573 8.752 ( 0.346 0.346 -0.693) 0.848 8.774 ( -0.259 -0.259 -2.822) 2.846 9.622 ( 7.108 7.108 2.271) 10.306 9.790 ( -0.267 -0.267 -0.939) 1.012 10.135 ( -1.586 -1.586 -0.474) 2.293 10.140 ( -0.757 -0.757 1.663) 1.978 10.444 ( -1.086 -1.086 -0.743) 1.706 10.528 ( -3.580 -3.580 1.285) 5.223 10.766 ( 0.436 0.436 -1.672) 1.782 10.787 ( -0.329 -0.329 -0.259) 0.533 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 0.000 11.788 -0.000) 11.788 2.157 ( 0.000 11.607 -0.000) 11.607 2.341 ( -0.000 -5.600 0.000) 5.600 2.399 ( -0.000 -1.992 0.000) 1.992 2.992 ( 0.000 1.598 -0.000) 1.598 3.181 ( -0.000 -0.809 0.000) 0.809 3.387 ( -0.000 -2.684 0.000) 2.684 3.445 ( -0.000 -1.337 0.000) 1.337 3.905 ( 0.000 29.540 -0.000) 29.540 5.001 ( -0.000 -7.146 0.000) 7.146 5.245 ( -0.000 -0.927 0.000) 0.927 5.528 ( -0.000 -5.586 0.000) 5.586 8.223 ( 0.000 2.497 -0.000) 2.497 8.626 ( 0.000 1.553 -0.000) 1.553 8.723 ( 0.000 3.878 -0.000) 3.878 8.869 ( -0.000 -6.026 0.000) 6.026 9.153 ( -0.000 -1.243 0.000) 1.243 9.576 ( -0.000 -0.739 0.000) 0.739 10.101 ( 0.000 0.987 -0.000) 0.987 10.255 ( -0.000 -2.520 0.000) 2.520 10.710 ( 0.000 1.960 -0.000) 1.960 10.750 ( -0.000 -0.676 0.000) 0.676 10.848 ( 0.000 2.533 -0.000) 2.533 10.857 ( -0.000 -1.189 0.000) 1.189 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -1.469 -1.758 0.000) 2.291 2.242 ( -1.551 -1.153 0.000) 1.933 2.372 ( 1.114 6.682 -0.000) 6.774 2.526 ( 2.384 6.867 -0.000) 7.269 2.947 ( -3.980 -1.038 0.000) 4.113 2.994 ( -10.937 -5.991 0.000) 12.470 3.169 ( -9.287 -5.143 0.000) 10.615 3.378 ( -0.053 -6.291 0.000) 6.291 4.465 ( 2.614 18.486 -0.000) 18.670 4.892 ( 4.770 -7.205 0.000) 8.641 5.243 ( 2.848 -1.245 0.000) 3.109 5.458 ( -0.026 -1.789 0.000) 1.789 8.278 ( 0.366 2.315 -0.000) 2.344 8.617 ( -4.035 -0.334 -0.000) 4.049 8.735 ( -0.077 -1.363 0.000) 1.365 8.786 ( -1.416 0.873 -0.000) 1.664 9.238 ( 6.023 2.804 -0.000) 6.643 9.601 ( 0.927 1.177 -0.000) 1.498 10.134 ( -0.437 1.174 -0.000) 1.253 10.213 ( 0.606 -0.527 0.000) 0.803 10.696 ( -1.893 -3.145 0.000) 3.671 10.708 ( -0.865 -0.420 0.000) 0.961 10.817 ( -2.073 0.256 -0.000) 2.089 10.861 ( -1.598 0.039 -0.000) 1.598 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 0.034 3.783 -0.000) 3.783 2.267 ( 0.359 5.002 -0.000) 5.015 2.348 ( -7.519 -3.096 0.000) 8.132 2.562 ( -13.925 -6.090 0.000) 15.199 2.661 ( 0.783 7.175 -0.000) 7.217 2.856 ( -6.087 -2.284 0.000) 6.501 3.012 ( 3.984 1.543 -0.000) 4.273 3.199 ( -1.856 -7.849 0.000) 8.065 4.773 ( 4.645 4.087 -0.000) 6.187 4.869 ( 4.540 -5.932 0.000) 7.470 5.318 ( 3.157 1.627 -0.000) 3.552 5.409 ( -1.913 -1.441 0.000) 2.395 8.349 ( 1.306 3.153 -0.000) 3.413 8.473 ( -4.462 -2.714 0.000) 5.223 8.747 ( 0.022 1.578 -0.000) 1.579 8.777 ( -2.046 1.178 -0.000) 2.361 9.451 ( 6.142 3.668 -0.000) 7.153 9.601 ( -1.511 -1.970 0.000) 2.483 10.154 ( 0.996 2.250 -0.000) 2.461 10.232 ( -1.233 -0.132 -0.000) 1.240 10.597 ( -0.495 -1.294 0.000) 1.386 10.645 ( -1.589 -2.737 0.000) 3.165 10.798 ( -1.524 1.875 -0.000) 2.416 10.822 ( -2.094 0.418 -0.000) 2.136 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -0.000 -3.160 -12.829) 13.212 2.398 ( 0.000 2.320 4.681) 5.225 2.466 ( 0.000 -1.318 3.819) 4.040 2.641 ( 0.000 0.619 0.661) 0.906 2.816 ( -0.000 -4.412 -4.813) 6.530 2.990 ( -0.000 -5.280 -2.278) 5.750 3.182 ( -0.000 -7.024 5.989) 9.231 3.274 ( -0.000 -7.022 5.590) 8.976 4.315 ( -0.000 -12.201 -18.639) 22.278 4.905 ( 0.000 5.571 10.945) 12.281 5.264 ( 0.000 4.101 1.709) 4.442 5.466 ( 0.000 1.608 -1.345) 2.096 8.327 ( 0.000 2.347 -0.016) 2.347 8.616 ( -0.000 -3.385 -0.992) 3.527 8.701 ( -0.000 -0.796 -0.441) 0.910 8.823 ( 0.000 1.878 0.357) 1.911 9.292 ( 0.000 7.652 -0.762) 7.690 9.684 ( 0.000 4.513 1.497) 4.755 10.125 ( -0.000 -1.204 -2.844) 3.089 10.212 ( 0.000 2.365 0.739) 2.478 10.643 ( -0.000 -4.607 0.079) 4.607 10.668 ( -0.000 -4.662 0.823) 4.734 10.842 ( 0.000 0.674 0.530) 0.857 10.878 ( 0.000 -0.034 0.404) 0.406 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 3.469 4.103 -16.379) 17.237 2.266 ( -7.048 -9.032 -9.260) 14.731 2.428 ( -0.527 -0.008 2.801) 2.850 2.545 ( -2.076 -3.351 -3.048) 4.983 2.765 ( 0.086 -1.091 0.638) 1.267 2.891 ( 0.927 -1.659 4.629) 5.004 3.045 ( 0.589 -3.867 9.330) 10.117 3.124 ( 0.835 -6.938 7.210) 10.040 4.168 ( 10.613 -12.805 -23.103) 28.467 4.974 ( 1.840 -0.245 18.030) 18.125 5.390 ( -0.287 6.001 -1.403) 6.169 5.470 ( -2.894 1.245 -1.731) 3.595 8.391 ( 0.815 2.914 -0.536) 3.073 8.506 ( -3.161 -2.383 0.198) 3.963 8.703 ( 2.153 -1.782 -2.713) 3.895 8.850 ( -1.023 1.629 3.744) 4.209 9.472 ( -1.639 8.637 -5.245) 10.237 9.742 ( -4.125 3.952 2.429) 6.208 10.127 ( 1.711 0.762 -2.873) 3.430 10.270 ( 0.211 0.949 1.446) 1.742 10.521 ( 1.692 -5.294 -0.115) 5.559 10.562 ( 1.176 -6.286 0.188) 6.397 10.826 ( -0.159 -0.747 -0.707) 1.041 10.906 ( -1.820 3.293 3.196) 4.937 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -0.000 4.689 -23.162) 23.632 1.848 ( -0.000 -12.337 -19.128) 22.761 2.441 ( -0.000 -1.444 1.512) 2.091 2.475 ( -0.000 -4.134 1.553) 4.416 2.724 ( -0.000 -5.685 -7.675) 9.551 2.972 ( 0.000 1.474 7.237) 7.386 3.110 ( -0.000 -5.543 1.075) 5.647 3.121 ( 0.000 -3.603 7.181) 8.034 3.237 ( -0.000 -9.270 -13.745) 16.579 5.359 ( 0.000 3.643 14.322) 14.778 5.443 ( 0.000 2.139 -2.128) 3.017 5.467 ( -0.000 0.070 -1.976) 1.977 8.422 ( 0.000 3.593 -1.908) 4.069 8.500 ( -0.000 -1.819 0.046) 1.820 8.574 ( -0.000 -2.502 -1.423) 2.878 9.023 ( 0.000 2.642 6.196) 6.735 9.587 ( 0.000 9.630 -7.838) 12.417 9.924 ( 0.000 5.693 -2.654) 6.282 10.033 ( -0.000 -0.949 -1.010) 1.386 10.219 ( -0.000 -11.428 -2.115) 11.622 10.358 ( 0.000 0.172 1.587) 1.596 10.439 ( -0.000 -5.521 1.877) 5.831 10.776 ( -0.000 -1.422 -1.184) 1.851 11.134 ( 0.000 6.038 5.324) 8.050 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -0.000 -1.714 0.000) 1.714 2.260 ( -0.000 -1.722 0.000) 1.722 2.354 ( 0.000 6.698 -0.000) 6.698 2.496 ( 0.000 7.320 -0.000) 7.320 2.992 ( -0.000 -1.594 0.000) 1.594 3.117 ( -0.000 -5.204 0.000) 5.204 3.305 ( -0.000 -5.320 0.000) 5.320 3.350 ( -0.000 -6.820 0.000) 6.820 4.438 ( 0.000 18.974 -0.000) 18.974 4.832 ( -0.000 -8.636 0.000) 8.636 5.210 ( -0.000 -1.686 0.000) 1.686 5.460 ( -0.000 -0.643 0.000) 0.643 8.274 ( 0.000 2.357 -0.000) 2.357 8.669 ( 0.000 2.161 -0.000) 2.161 8.729 ( -0.000 -4.858 0.000) 4.858 8.804 ( 0.000 1.399 -0.000) 1.399 9.168 ( 0.000 3.282 -0.000) 3.282 9.591 ( 0.000 2.191 -0.000) 2.191 10.140 ( 0.000 2.523 -0.000) 2.523 10.205 ( -0.000 -2.228 0.000) 2.228 10.714 ( -0.000 -1.604 0.000) 1.604 10.720 ( -0.000 -2.213 0.000) 2.213 10.840 ( -0.000 -0.459 0.000) 0.459 10.878 ( 0.000 0.343 -0.000) 0.343 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -0.357 1.109 -0.000) 1.165 2.267 ( -0.180 3.128 -0.000) 3.133 2.430 ( -0.621 -0.959 0.000) 1.143 2.640 ( 1.599 3.947 -0.000) 4.259 2.836 ( -10.725 -8.744 0.000) 13.838 2.915 ( -1.513 -1.898 0.000) 2.427 3.052 ( -5.882 -5.741 0.000) 8.220 3.218 ( 0.334 -8.520 0.000) 8.527 4.680 ( 3.799 1.186 -0.000) 3.979 4.735 ( 6.568 -7.256 0.000) 9.787 5.268 ( 1.579 4.834 -0.000) 5.085 5.457 ( -2.034 1.145 -0.000) 2.334 8.330 ( 0.514 2.725 -0.000) 2.773 8.568 ( -4.291 -3.314 0.000) 5.422 8.731 ( 1.400 0.821 -0.000) 1.623 8.811 ( -1.055 0.449 -0.000) 1.147 9.343 ( 3.844 7.289 -0.000) 8.241 9.642 ( -1.978 2.609 -0.000) 3.274 10.147 ( -0.408 0.360 -0.000) 0.544 10.228 ( 1.423 1.444 -0.000) 2.027 10.619 ( -1.495 -4.137 0.000) 4.399 10.663 ( -0.142 -3.618 0.000) 3.621 10.826 ( -0.926 0.596 -0.000) 1.101 10.859 ( -1.321 -0.160 -0.000) 1.330 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( -4.540 -3.058 0.000) 5.474 2.245 ( 3.058 4.540 -0.000) 5.474 2.454 ( -6.342 -1.167 0.000) 6.449 2.454 ( 1.167 6.342 0.000) 6.449 2.782 ( -4.281 -4.038 0.000) 5.885 2.782 ( 4.038 4.281 -0.000) 5.885 3.040 ( -0.201 -6.066 0.000) 6.069 3.040 ( 6.066 0.201 0.000) 6.069 4.733 ( 6.463 -6.493 0.000) 9.161 4.733 ( 6.493 -6.463 0.000) 9.161 5.398 ( -4.871 0.198 -0.000) 4.875 5.398 ( -0.198 4.871 -0.000) 4.875 8.423 ( -3.690 -1.766 0.000) 4.091 8.423 ( 1.766 3.690 -0.000) 4.091 8.780 ( -0.743 -0.314 0.000) 0.806 8.780 ( 0.314 0.743 0.000) 0.806 9.560 ( -4.448 0.397 0.000) 4.465 9.560 ( -0.397 4.448 0.000) 4.465 10.210 ( -1.701 -0.856 0.000) 1.905 10.210 ( 0.856 1.701 0.000) 1.905 10.579 ( 0.777 -3.161 0.000) 3.255 10.579 ( 3.161 -0.777 0.000) 3.255 10.833 ( -1.194 0.835 0.000) 1.457 10.833 ( -0.835 1.194 0.000) 1.457 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -0.000 2.253 -17.267) 17.414 2.342 ( -0.000 -8.403 -4.947) 9.751 2.430 ( 0.000 -0.438 4.113) 4.137 2.586 ( -0.000 -5.378 -4.147) 6.791 2.756 ( 0.000 -1.038 2.430) 2.643 2.888 ( -0.000 -4.035 1.299) 4.239 3.040 ( -0.000 -6.305 8.834) 10.853 3.110 ( -0.000 -8.102 7.796) 11.244 4.041 ( -0.000 -12.556 -26.665) 29.473 4.953 ( 0.000 0.465 19.842) 19.847 5.394 ( 0.000 6.499 -1.569) 6.686 5.502 ( 0.000 1.547 -1.979) 2.512 8.382 ( 0.000 2.852 -0.477) 2.892 8.547 ( -0.000 -2.905 -0.034) 2.905 8.673 ( -0.000 -1.815 -3.053) 3.551 8.861 ( 0.000 1.523 4.492) 4.743 9.488 ( 0.000 10.618 -3.819) 11.284 9.801 ( 0.000 6.463 0.926) 6.529 10.099 ( -0.000 -1.128 -2.859) 3.073 10.263 ( 0.000 2.100 0.944) 2.303 10.510 ( -0.000 -8.419 -0.565) 8.438 10.545 ( -0.000 -6.369 0.497) 6.388 10.827 ( -0.000 -1.256 -0.789) 1.483 10.927 ( 0.000 3.848 3.769) 5.386 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 1.210 -1.210 -12.708) 12.823 2.095 ( 0.707 -0.707 -15.639) 15.670 2.422 ( 0.299 -0.299 -0.273) 0.503 2.480 ( 2.184 -2.184 -0.185) 3.094 2.751 ( 0.168 -0.168 0.586) 0.632 2.859 ( 1.698 -1.698 7.746) 8.110 2.957 ( 3.756 -3.756 8.488) 10.013 3.004 ( 4.180 -4.180 8.963) 10.737 3.925 ( 9.259 -9.259 -30.059) 32.787 4.963 ( 0.396 -0.396 22.935) 22.942 5.490 ( -2.157 2.157 -2.399) 3.880 5.494 ( -1.945 1.945 -2.131) 3.480 8.444 ( -1.146 1.146 -1.174) 2.001 8.475 ( -0.326 0.326 0.643) 0.792 8.659 ( 2.190 -2.190 -3.814) 4.914 8.876 ( -0.847 0.847 6.660) 6.767 9.649 ( -7.083 7.083 -7.202) 12.338 9.838 ( -5.497 5.497 1.991) 8.025 10.144 ( 0.364 -0.364 -3.416) 3.454 10.258 ( 1.674 -1.674 1.157) 2.635 10.406 ( 5.160 -5.160 -0.690) 7.330 10.444 ( 4.002 -4.002 0.785) 5.714 10.811 ( 0.494 -0.494 -1.845) 1.973 10.977 ( -2.907 2.907 5.965) 7.245 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -0.000 -0.000 -21.923) 21.923 1.703 ( -0.000 -0.000 -21.923) 21.923 2.427 ( 0.000 0.000 1.668) 1.668 2.427 ( 0.000 0.000 1.668) 1.668 2.626 ( -0.000 -0.000 -20.851) 20.851 3.006 ( 0.000 0.000 7.678) 7.678 3.075 ( 0.000 0.000 12.040) 12.040 3.075 ( 0.000 0.000 12.040) 12.040 3.117 ( -0.000 -0.000 -19.917) 19.917 5.400 ( 0.000 0.000 19.486) 19.486 5.466 ( -0.000 -0.000 -4.491) 4.491 5.466 ( -0.000 -0.000 -4.491) 4.491 8.481 ( -0.000 -0.000 -0.147) 0.147 8.481 ( -0.000 -0.000 -0.147) 0.147 8.530 ( -0.000 -0.000 -2.041) 2.041 9.051 ( 0.000 0.000 6.924) 6.924 9.748 ( -0.000 -0.000 -9.829) 9.829 9.995 ( -0.000 -0.000 -4.076) 4.076 9.995 ( -0.000 -0.000 -4.076) 4.076 10.056 ( 0.000 0.000 0.192) 0.192 10.368 ( 0.000 0.000 2.363) 2.363 10.368 ( 0.000 0.000 2.363) 2.363 10.761 ( -0.000 -0.000 -1.443) 1.443 11.205 ( 0.000 0.000 7.131) 7.131 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 0.000 0.243 -0.000) 0.243 2.269 ( 0.000 2.354 -0.000) 2.354 2.428 ( 0.000 0.346 -0.000) 0.346 2.616 ( 0.000 3.782 -0.000) 3.782 2.934 ( -0.000 -3.616 0.000) 3.616 2.962 ( -0.000 -9.465 0.000) 9.465 3.162 ( -0.000 -8.084 0.000) 8.084 3.180 ( -0.000 -8.888 0.000) 8.888 4.639 ( 0.000 0.240 -0.000) 0.240 4.651 ( -0.000 -8.157 0.000) 8.157 5.251 ( 0.000 6.379 -0.000) 6.379 5.480 ( 0.000 1.884 -0.000) 1.884 8.325 ( 0.000 2.581 -0.000) 2.581 8.627 ( -0.000 -4.365 0.000) 4.365 8.705 ( 0.000 1.187 -0.000) 1.187 8.821 ( -0.000 -0.161 0.000) 0.161 9.301 ( 0.000 9.056 -0.000) 9.056 9.666 ( 0.000 4.744 -0.000) 4.744 10.162 ( -0.000 -1.730 0.000) 1.730 10.199 ( 0.000 2.823 -0.000) 2.823 10.648 ( -0.000 -4.670 0.000) 4.670 10.654 ( -0.000 -4.172 0.000) 4.172 10.835 ( 0.000 0.097 -0.000) 0.097 10.873 ( -0.000 -0.412 0.000) 0.412 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 1.789 2.186 -0.000) 2.825 2.320 ( -1.940 -2.023 0.000) 2.803 2.394 ( 1.820 1.863 -0.000) 2.605 2.640 ( -7.406 -8.672 0.000) 11.404 2.704 ( 2.827 1.736 -0.000) 3.317 2.846 ( -1.455 -4.971 0.000) 5.179 2.951 ( 0.894 -3.337 0.000) 3.455 3.037 ( 1.230 -8.272 0.000) 8.363 4.580 ( 6.480 -6.147 0.000) 8.932 4.608 ( 4.828 -6.529 0.000) 8.121 5.405 ( -0.416 6.639 -0.000) 6.652 5.488 ( -3.121 1.518 -0.000) 3.471 8.394 ( 0.893 3.255 -0.000) 3.375 8.504 ( -3.530 -2.607 0.000) 4.388 8.748 ( 1.896 0.570 -0.000) 1.980 8.797 ( -0.288 -1.624 0.000) 1.649 9.536 ( 0.623 10.630 -0.000) 10.648 9.705 ( -6.488 3.256 -0.000) 7.259 10.164 ( 2.284 1.453 -0.000) 2.707 10.249 ( -0.732 0.099 -0.000) 0.738 10.523 ( 1.489 -4.912 0.000) 5.133 10.561 ( 1.148 -5.920 0.000) 6.030 10.844 ( -0.409 1.158 -0.000) 1.228 10.860 ( -1.050 0.345 -0.000) 1.105 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -0.000 3.238 -15.912) 16.238 2.147 ( -0.000 -8.411 -11.175) 13.986 2.414 ( -0.000 -0.731 1.016) 1.252 2.465 ( -0.000 -5.030 -1.501) 5.249 2.750 ( 0.000 0.030 1.597) 1.597 2.834 ( 0.000 -0.772 6.306) 6.353 2.918 ( 0.000 -5.233 9.796) 11.106 2.955 ( -0.000 -6.131 8.626) 10.583 3.820 ( -0.000 -7.755 -33.616) 34.499 4.960 ( 0.000 0.339 24.597) 24.600 5.500 ( 0.000 3.420 -2.450) 4.207 5.527 ( -0.000 0.838 -2.477) 2.615 8.443 ( 0.000 2.773 -0.456) 2.811 8.498 ( -0.000 -1.687 0.143) 1.693 8.629 ( -0.000 -2.145 -4.358) 4.858 8.885 ( 0.000 0.804 7.778) 7.819 9.726 ( 0.000 11.676 -6.325) 13.279 9.946 ( 0.000 6.919 0.335) 6.928 10.080 ( -0.000 -0.641 -3.177) 3.241 10.266 ( -0.000 -6.545 -2.227) 6.914 10.326 ( -0.000 -3.770 1.386) 4.016 10.407 ( -0.000 -6.393 1.372) 6.538 10.806 ( -0.000 -0.659 -2.402) 2.491 11.010 ( 0.000 3.475 7.149) 7.948 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 0.000 0.933 -0.000) 0.933 2.339 ( 0.000 3.669 -0.000) 3.669 2.373 ( -0.000 -5.162 0.000) 5.162 2.665 ( 0.000 1.408 -0.000) 1.408 2.735 ( -0.000 -11.319 0.000) 11.319 2.851 ( -0.000 -4.223 0.000) 4.223 2.984 ( -0.000 -8.142 0.000) 8.142 2.994 ( -0.000 -8.423 0.000) 8.423 4.505 ( -0.000 -5.466 0.000) 5.466 4.554 ( -0.000 -5.916 0.000) 5.916 5.410 ( 0.000 7.121 -0.000) 7.121 5.521 ( 0.000 1.820 -0.000) 1.820 8.384 ( 0.000 3.016 -0.000) 3.016 8.548 ( -0.000 -3.132 0.000) 3.132 8.721 ( 0.000 0.464 -0.000) 0.464 8.798 ( -0.000 -1.834 0.000) 1.834 9.530 ( 0.000 12.236 -0.000) 12.236 9.786 ( 0.000 6.552 -0.000) 6.552 10.133 ( -0.000 -1.028 0.000) 1.028 10.251 ( 0.000 1.994 -0.000) 1.994 10.516 ( -0.000 -7.813 0.000) 7.813 10.541 ( -0.000 -6.486 0.000) 6.486 10.848 ( 0.000 1.153 -0.000) 1.153 10.872 ( 0.000 0.389 -0.000) 0.389 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( -1.013 -3.637 0.000) 3.775 2.229 ( 3.637 1.013 0.000) 3.775 2.477 ( -3.085 -5.417 0.000) 6.234 2.477 ( 5.417 3.085 -0.000) 6.234 2.739 ( -1.092 -3.779 0.000) 3.933 2.739 ( 3.779 1.092 0.000) 3.933 2.890 ( 3.465 -4.526 0.000) 5.700 2.890 ( 4.526 -3.465 0.000) 5.700 4.479 ( 4.061 -4.108 0.000) 5.776 4.479 ( 4.108 -4.061 0.000) 5.776 5.515 ( -3.519 0.930 -0.000) 3.640 5.515 ( -0.930 3.519 -0.000) 3.640 8.461 ( -2.761 -1.270 0.000) 3.039 8.461 ( 1.270 2.761 -0.000) 3.039 8.754 ( 0.834 -1.222 0.000) 1.480 8.754 ( 1.222 -0.834 0.000) 1.480 9.769 ( -9.400 4.081 -0.000) 10.248 9.769 ( -4.081 9.400 -0.000) 10.248 10.212 ( -2.119 -3.186 0.000) 3.826 10.212 ( 3.186 2.119 0.000) 3.826 10.427 ( 3.835 -6.060 0.000) 7.172 10.427 ( 6.060 -3.835 0.000) 7.172 10.871 ( -0.948 0.899 0.000) 1.306 10.871 ( -0.899 0.948 0.000) 1.306 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -0.000 -0.000 -13.596) 13.596 2.049 ( -0.000 -0.000 -13.596) 13.596 2.407 ( -0.000 -0.000 -0.187) 0.187 2.407 ( -0.000 -0.000 -0.187) 0.187 2.752 ( -0.000 -0.000 -0.885) 0.885 2.850 ( 0.000 0.000 10.935) 10.935 2.850 ( 0.000 0.000 10.935) 10.935 2.869 ( 0.000 0.000 6.272) 6.272 3.736 ( -0.000 -0.000 -36.628) 36.628 4.964 ( 0.000 0.000 26.130) 26.130 5.536 ( -0.000 -0.000 -2.663) 2.663 5.536 ( -0.000 -0.000 -2.663) 2.663 8.480 ( 0.000 0.000 0.150) 0.150 8.480 ( 0.000 0.000 0.150) 0.150 8.599 ( -0.000 -0.000 -5.216) 5.216 8.894 ( 0.000 0.000 9.001) 9.001 9.919 ( -0.000 -0.000 -7.723) 7.723 10.063 ( -0.000 -0.000 -0.065) 0.065 10.072 ( -0.000 -0.000 -3.668) 3.668 10.072 ( -0.000 -0.000 -3.668) 3.668 10.319 ( 0.000 0.000 2.509) 2.509 10.319 ( 0.000 0.000 2.509) 2.509 10.799 ( -0.000 -0.000 -3.162) 3.162 11.050 ( 0.000 0.000 8.629) 8.629 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 0.000 0.150 -0.000) 0.150 2.248 ( -0.000 -5.565 0.000) 5.565 2.406 ( 0.000 2.417 -0.000) 2.417 2.522 ( -0.000 -7.988 0.000) 7.988 2.692 ( 0.000 1.341 -0.000) 1.341 2.761 ( -0.000 -3.833 0.000) 3.833 2.842 ( -0.000 -5.524 0.000) 5.524 2.843 ( -0.000 -5.031 0.000) 5.031 4.425 ( -0.000 -2.232 0.000) 2.232 4.444 ( -0.000 -3.852 0.000) 3.852 5.525 ( 0.000 3.604 -0.000) 3.604 5.552 ( 0.000 0.999 -0.000) 0.999 8.446 ( 0.000 2.607 -0.000) 2.607 8.496 ( -0.000 -1.730 0.000) 1.730 8.727 ( 0.000 0.104 -0.000) 0.104 8.753 ( -0.000 -2.090 0.000) 2.090 9.798 ( 0.000 12.891 -0.000) 12.891 9.933 ( 0.000 6.970 -0.000) 6.970 10.118 ( -0.000 -0.445 0.000) 0.445 10.281 ( 0.000 0.862 -0.000) 0.862 10.321 ( -0.000 -10.530 0.000) 10.530 10.391 ( -0.000 -7.226 0.000) 7.226 10.879 ( 0.000 1.443 -0.000) 1.443 10.886 ( 0.000 0.773 -0.000) 0.773 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 1.97e-04 1.97e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -0.000 -0.000 -0.000) 0.000 2.182 ( -0.000 -0.000 -0.000) 0.000 2.432 ( -0.000 -0.000 -0.000) 0.000 2.432 ( -0.000 -0.000 -0.000) 0.000 2.716 ( -0.000 -0.000 -0.000) 0.000 2.716 ( -0.000 -0.000 -0.000) 0.000 2.780 ( -0.000 -0.000 -2.855) 2.855 2.780 ( 0.000 0.000 2.855) 2.855 4.403 ( -0.000 -0.000 -32.479) 32.479 4.403 ( 0.000 0.000 32.479) 32.479 5.562 ( -0.000 -0.000 -0.000) 0.000 5.562 ( -0.000 -0.000 -0.000) 0.000 8.478 ( -0.000 -0.000 -0.000) 0.000 8.478 ( -0.000 -0.000 -0.000) 0.000 8.727 ( -0.000 -0.000 -8.005) 8.005 8.727 ( 0.000 0.000 8.005) 8.005 10.031 ( -0.000 -0.000 -3.771) 3.771 10.031 ( 0.000 0.000 3.771) 3.771 10.113 ( -0.000 -0.000 -0.000) 0.000 10.113 ( -0.000 -0.000 -0.000) 0.000 10.289 ( -0.000 -0.000 -0.000) 0.000 10.289 ( -0.000 -0.000 -0.000) 0.000 10.896 ( -0.000 -0.000 -6.938) 6.938 10.896 ( 0.000 0.000 6.938) 6.938 =================== 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 3/19440 10.0 1402.704 1402.704 2598.099 0.000 0.000 0.000 3/19440 20.0 654.220 654.220 685.751 0.000 0.000 0.000 3/19440 30.0 335.497 335.497 331.272 0.000 0.000 0.000 3/19440 40.0 213.613 213.613 210.983 0.000 0.000 0.000 3/19440 50.0 151.020 151.020 150.115 0.000 0.000 0.000 3/19440 60.0 113.772 113.772 113.723 0.000 0.000 0.000 3/19440 70.0 89.362 89.362 89.709 0.000 0.000 0.000 3/19440 80.0 72.385 72.385 72.904 0.000 0.000 0.000 3/19440 90.0 60.118 60.118 60.696 0.000 0.000 0.000 3/19440 100.0 51.001 51.001 51.581 0.000 0.000 0.000 3/19440 110.0 44.060 44.060 44.616 0.000 0.000 0.000 3/19440 120.0 38.661 38.661 39.182 0.000 0.000 0.000 3/19440 130.0 34.379 34.379 34.860 0.000 0.000 0.000 3/19440 140.0 30.919 30.919 31.362 0.000 0.000 0.000 3/19440 150.0 28.079 28.079 28.485 0.000 0.000 0.000 3/19440 160.0 25.712 25.712 26.086 0.000 0.000 0.000 3/19440 170.0 23.714 23.714 24.059 0.000 0.000 0.000 3/19440 180.0 22.007 22.007 22.325 0.000 0.000 0.000 3/19440 190.0 20.533 20.533 20.828 0.000 0.000 0.000 3/19440 200.0 19.249 19.249 19.523 0.000 0.000 0.000 3/19440 210.0 18.120 18.120 18.375 0.000 0.000 0.000 3/19440 220.0 17.119 17.119 17.358 0.000 0.000 0.000 3/19440 230.0 16.227 16.227 16.451 0.000 0.000 0.000 3/19440 240.0 15.426 15.426 15.637 0.000 0.000 0.000 3/19440 250.0 14.704 14.704 14.902 0.000 0.000 0.000 3/19440 260.0 14.048 14.048 14.235 0.000 0.000 0.000 3/19440 270.0 13.450 13.450 13.628 0.000 0.000 0.000 3/19440 280.0 12.903 12.903 13.072 0.000 0.000 0.000 3/19440 290.0 12.401 12.401 12.561 0.000 0.000 0.000 3/19440 300.0 11.937 11.937 12.089 0.000 0.000 0.000 3/19440 310.0 11.508 11.508 11.653 0.000 0.000 0.000 3/19440 320.0 11.110 11.110 11.249 0.000 0.000 0.000 3/19440 330.0 10.739 10.739 10.872 0.000 0.000 0.000 3/19440 340.0 10.393 10.393 10.521 0.000 0.000 0.000 3/19440 350.0 10.070 10.070 10.192 0.000 0.000 0.000 3/19440 360.0 9.766 9.766 9.884 0.000 0.000 0.000 3/19440 370.0 9.481 9.481 9.595 0.000 0.000 0.000 3/19440 380.0 9.213 9.213 9.322 0.000 0.000 0.000 3/19440 390.0 8.959 8.959 9.065 0.000 0.000 0.000 3/19440 400.0 8.720 8.720 8.822 0.000 0.000 0.000 3/19440 410.0 8.493 8.493 8.593 0.000 0.000 0.000 3/19440 420.0 8.279 8.279 8.375 0.000 0.000 0.000 3/19440 430.0 8.075 8.075 8.168 0.000 0.000 0.000 3/19440 440.0 7.881 7.881 7.971 0.000 0.000 0.000 3/19440 450.0 7.697 7.697 7.784 0.000 0.000 0.000 3/19440 460.0 7.521 7.521 7.606 0.000 0.000 0.000 3/19440 470.0 7.353 7.353 7.436 0.000 0.000 0.000 3/19440 480.0 7.193 7.193 7.273 0.000 0.000 0.000 3/19440 490.0 7.039 7.039 7.118 0.000 0.000 0.000 3/19440 500.0 6.893 6.893 6.969 0.000 0.000 0.000 3/19440 510.0 6.752 6.752 6.827 0.000 0.000 0.000 3/19440 520.0 6.617 6.617 6.690 0.000 0.000 0.000 3/19440 530.0 6.487 6.487 6.559 0.000 0.000 0.000 3/19440 540.0 6.363 6.363 6.432 0.000 0.000 0.000 3/19440 550.0 6.243 6.243 6.311 0.000 0.000 0.000 3/19440 560.0 6.128 6.128 6.194 0.000 0.000 0.000 3/19440 570.0 6.017 6.017 6.082 0.000 0.000 0.000 3/19440 580.0 5.910 5.910 5.974 0.000 0.000 0.000 3/19440 590.0 5.807 5.807 5.869 0.000 0.000 0.000 3/19440 600.0 5.708 5.708 5.769 0.000 0.000 0.000 3/19440 610.0 5.611 5.611 5.671 0.000 0.000 0.000 3/19440 620.0 5.519 5.519 5.577 0.000 0.000 0.000 3/19440 630.0 5.429 5.429 5.486 0.000 0.000 0.000 3/19440 640.0 5.342 5.342 5.398 0.000 0.000 0.000 3/19440 650.0 5.258 5.258 5.313 0.000 0.000 0.000 3/19440 660.0 5.176 5.176 5.230 0.000 0.000 0.000 3/19440 670.0 5.097 5.097 5.151 0.000 0.000 0.000 3/19440 680.0 5.021 5.021 5.073 0.000 0.000 0.000 3/19440 690.0 4.946 4.946 4.998 0.000 0.000 0.000 3/19440 700.0 4.874 4.874 4.925 0.000 0.000 0.000 3/19440 710.0 4.804 4.804 4.854 0.000 0.000 0.000 3/19440 720.0 4.736 4.736 4.785 0.000 0.000 0.000 3/19440 730.0 4.670 4.670 4.718 0.000 0.000 0.000 3/19440 740.0 4.606 4.606 4.653 0.000 0.000 0.000 3/19440 750.0 4.544 4.544 4.590 0.000 0.000 0.000 3/19440 760.0 4.483 4.483 4.529 0.000 0.000 0.000 3/19440 770.0 4.424 4.424 4.469 0.000 0.000 0.000 3/19440 780.0 4.366 4.366 4.411 0.000 0.000 0.000 3/19440 790.0 4.310 4.310 4.354 0.000 0.000 0.000 3/19440 800.0 4.255 4.255 4.299 0.000 0.000 0.000 3/19440 810.0 4.202 4.202 4.245 0.000 0.000 0.000 3/19440 820.0 4.150 4.150 4.192 0.000 0.000 0.000 3/19440 830.0 4.099 4.099 4.141 0.000 0.000 0.000 3/19440 840.0 4.050 4.050 4.091 0.000 0.000 0.000 3/19440 850.0 4.002 4.002 4.042 0.000 0.000 0.000 3/19440 860.0 3.955 3.955 3.994 0.000 0.000 0.000 3/19440 870.0 3.909 3.909 3.948 0.000 0.000 0.000 3/19440 880.0 3.864 3.864 3.902 0.000 0.000 0.000 3/19440 890.0 3.820 3.820 3.858 0.000 0.000 0.000 3/19440 900.0 3.777 3.777 3.815 0.000 0.000 0.000 3/19440 910.0 3.735 3.735 3.772 0.000 0.000 0.000 3/19440 920.0 3.694 3.694 3.731 0.000 0.000 0.000 3/19440 930.0 3.654 3.654 3.690 0.000 0.000 0.000 3/19440 940.0 3.615 3.615 3.650 0.000 0.000 0.000 3/19440 950.0 3.576 3.576 3.612 0.000 0.000 0.000 3/19440 960.0 3.539 3.539 3.574 0.000 0.000 0.000 3/19440 970.0 3.502 3.502 3.536 0.000 0.000 0.000 3/19440 980.0 3.466 3.466 3.500 0.000 0.000 0.000 3/19440 990.0 3.430 3.430 3.464 0.000 0.000 0.000 3/19440 1000.0 3.396 3.396 3.429 0.000 0.000 0.000 3/19440 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:43:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|