----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:26:33]------------------------- 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-42m (121) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.809136925000000 2.809136925000000 5.264877245000000 b 2.809136925000000 -2.809136925000000 5.264877245000000 c 2.809136925000000 2.809136925000000 -5.264877245000000 Atomic positions (fractional): *1 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 *2 Se 0.87296828600161 0.35671510883026 0.00000000000000 78.960 3 Se 0.12703171399839 0.12703171399839 0.48374682282864 78.960 4 Se 0.35671510883026 0.87296828600161 0.00000000000000 78.960 5 Se 0.64328489116975 0.64328489116975 0.51625317717136 78.960 *6 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 7 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.618273850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.618273850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.529754490000000 Atomic positions (fractional): *1 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 1 2 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 1 *3 Se 0.24187341141432 0.75812658858568 0.11484169741593 78.960 > 2 4 Se 0.74187341141432 0.74187341141432 0.38515830258407 78.960 > 3 5 Se 0.75812658858568 0.24187341141432 0.11484169741593 78.960 > 4 6 Se 0.25812658858568 0.25812658858568 0.38515830258407 78.960 > 5 7 Se 0.74187341141432 0.25812658858568 0.61484169741593 78.960 > 2 8 Se 0.24187341141432 0.24187341141432 0.88515830258407 78.960 > 3 9 Se 0.25812658858568 0.74187341141432 0.61484169741593 78.960 > 4 10 Se 0.75812658858568 0.75812658858568 0.88515830258407 78.960 > 5 *11 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 6 12 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 7 13 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 6 14 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.236547699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.236547699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.059508980000000 Atomic positions (fractional): *1 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 1 2 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 1 3 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 1 4 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 1 5 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 1 6 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 1 7 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 1 8 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 1 9 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 1 10 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 1 11 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 1 12 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 1 13 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 1 14 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 1 15 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 1 16 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 1 *17 Se 0.12093670570716 0.37906329429284 0.05742084870797 78.960 > 2 18 Se 0.62093670570716 0.37906329429284 0.05742084870797 78.960 > 2 19 Se 0.12093670570716 0.87906329429284 0.05742084870797 78.960 > 2 20 Se 0.62093670570716 0.87906329429284 0.05742084870797 78.960 > 2 21 Se 0.12093670570716 0.37906329429284 0.55742084870797 78.960 > 2 22 Se 0.62093670570716 0.37906329429284 0.55742084870797 78.960 > 2 23 Se 0.12093670570716 0.87906329429284 0.55742084870797 78.960 > 2 24 Se 0.62093670570716 0.87906329429284 0.55742084870797 78.960 > 2 25 Se 0.37093670570716 0.37093670570716 0.19257915129203 78.960 > 3 26 Se 0.87093670570716 0.37093670570716 0.19257915129203 78.960 > 3 27 Se 0.37093670570716 0.87093670570716 0.19257915129203 78.960 > 3 28 Se 0.87093670570716 0.87093670570716 0.19257915129203 78.960 > 3 29 Se 0.37093670570716 0.37093670570716 0.69257915129203 78.960 > 3 30 Se 0.87093670570716 0.37093670570716 0.69257915129203 78.960 > 3 31 Se 0.37093670570716 0.87093670570716 0.69257915129203 78.960 > 3 32 Se 0.87093670570716 0.87093670570716 0.69257915129203 78.960 > 3 33 Se 0.37906329429284 0.12093670570716 0.05742084870797 78.960 > 4 34 Se 0.87906329429284 0.12093670570716 0.05742084870797 78.960 > 4 35 Se 0.37906329429284 0.62093670570716 0.05742084870797 78.960 > 4 36 Se 0.87906329429284 0.62093670570716 0.05742084870797 78.960 > 4 37 Se 0.37906329429284 0.12093670570716 0.55742084870797 78.960 > 4 38 Se 0.87906329429284 0.12093670570716 0.55742084870797 78.960 > 4 39 Se 0.37906329429284 0.62093670570716 0.55742084870797 78.960 > 4 40 Se 0.87906329429284 0.62093670570716 0.55742084870797 78.960 > 4 41 Se 0.12906329429284 0.12906329429284 0.19257915129203 78.960 > 5 42 Se 0.62906329429284 0.12906329429284 0.19257915129203 78.960 > 5 43 Se 0.12906329429284 0.62906329429284 0.19257915129203 78.960 > 5 44 Se 0.62906329429284 0.62906329429284 0.19257915129203 78.960 > 5 45 Se 0.12906329429284 0.12906329429284 0.69257915129203 78.960 > 5 46 Se 0.62906329429284 0.12906329429284 0.69257915129203 78.960 > 5 47 Se 0.12906329429284 0.62906329429284 0.69257915129203 78.960 > 5 48 Se 0.62906329429284 0.62906329429284 0.69257915129203 78.960 > 5 49 Se 0.37093670570716 0.12906329429284 0.30742084870797 78.960 > 2 50 Se 0.87093670570716 0.12906329429284 0.30742084870797 78.960 > 2 51 Se 0.37093670570716 0.62906329429284 0.30742084870797 78.960 > 2 52 Se 0.87093670570716 0.62906329429284 0.30742084870797 78.960 > 2 53 Se 0.37093670570716 0.12906329429284 0.80742084870797 78.960 > 2 54 Se 0.87093670570716 0.12906329429284 0.80742084870797 78.960 > 2 55 Se 0.37093670570716 0.62906329429284 0.80742084870797 78.960 > 2 56 Se 0.87093670570716 0.62906329429284 0.80742084870797 78.960 > 2 57 Se 0.12093670570716 0.12093670570716 0.44257915129203 78.960 > 3 58 Se 0.62093670570716 0.12093670570716 0.44257915129203 78.960 > 3 59 Se 0.12093670570716 0.62093670570716 0.44257915129203 78.960 > 3 60 Se 0.62093670570716 0.62093670570716 0.44257915129203 78.960 > 3 61 Se 0.12093670570716 0.12093670570716 0.94257915129203 78.960 > 3 62 Se 0.62093670570716 0.12093670570716 0.94257915129203 78.960 > 3 63 Se 0.12093670570716 0.62093670570716 0.94257915129203 78.960 > 3 64 Se 0.62093670570716 0.62093670570716 0.94257915129203 78.960 > 3 65 Se 0.12906329429284 0.37093670570716 0.30742084870797 78.960 > 4 66 Se 0.62906329429284 0.37093670570716 0.30742084870797 78.960 > 4 67 Se 0.12906329429284 0.87093670570716 0.30742084870797 78.960 > 4 68 Se 0.62906329429284 0.87093670570716 0.30742084870797 78.960 > 4 69 Se 0.12906329429284 0.37093670570716 0.80742084870797 78.960 > 4 70 Se 0.62906329429284 0.37093670570716 0.80742084870797 78.960 > 4 71 Se 0.12906329429284 0.87093670570716 0.80742084870797 78.960 > 4 72 Se 0.62906329429284 0.87093670570716 0.80742084870797 78.960 > 4 73 Se 0.37906329429284 0.37906329429284 0.44257915129203 78.960 > 5 74 Se 0.87906329429284 0.37906329429284 0.44257915129203 78.960 > 5 75 Se 0.37906329429284 0.87906329429284 0.44257915129203 78.960 > 5 76 Se 0.87906329429284 0.87906329429284 0.44257915129203 78.960 > 5 77 Se 0.37906329429284 0.37906329429284 0.94257915129203 78.960 > 5 78 Se 0.87906329429284 0.37906329429284 0.94257915129203 78.960 > 5 79 Se 0.37906329429284 0.87906329429284 0.94257915129203 78.960 > 5 80 Se 0.87906329429284 0.87906329429284 0.94257915129203 78.960 > 5 *81 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 6 82 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 6 83 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 6 84 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 6 85 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 6 86 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 6 87 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 6 88 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 6 89 Zn 0.25000000000000 0.00000000000000 0.12500000000000 65.380 > 7 90 Zn 0.75000000000000 0.00000000000000 0.12500000000000 65.380 > 7 91 Zn 0.25000000000000 0.50000000000000 0.12500000000000 65.380 > 7 92 Zn 0.75000000000000 0.50000000000000 0.12500000000000 65.380 > 7 93 Zn 0.25000000000000 0.00000000000000 0.62500000000000 65.380 > 7 94 Zn 0.75000000000000 0.00000000000000 0.62500000000000 65.380 > 7 95 Zn 0.25000000000000 0.50000000000000 0.62500000000000 65.380 > 7 96 Zn 0.75000000000000 0.50000000000000 0.62500000000000 65.380 > 7 97 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 6 98 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 6 99 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 6 100 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 6 101 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 6 102 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 6 103 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 6 104 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 6 105 Zn 0.00000000000000 0.25000000000000 0.37500000000000 65.380 > 7 106 Zn 0.50000000000000 0.25000000000000 0.37500000000000 65.380 > 7 107 Zn 0.00000000000000 0.75000000000000 0.37500000000000 65.380 > 7 108 Zn 0.50000000000000 0.75000000000000 0.37500000000000 65.380 > 7 109 Zn 0.00000000000000 0.25000000000000 0.87500000000000 65.380 > 7 110 Zn 0.50000000000000 0.25000000000000 0.87500000000000 65.380 > 7 111 Zn 0.00000000000000 0.75000000000000 0.87500000000000 65.380 > 7 112 Zn 0.50000000000000 0.75000000000000 0.87500000000000 65.380 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2356515 0.0000000 0.0000000 0.0000000 8.2356515 0.0000000 0.0000000 0.0000000 8.3508977 -------------------------- Born effective charges -------------------------- 1 Ge 2.5963282 0.0000000 0.0000000 0.0000000 2.5963282 0.0000000 0.0000000 0.0000000 2.9675614 2 Se -1.6782199 -0.2085723 0.3744460 -0.2085723 -1.6782199 -0.3744460 0.4559797 -0.4559797 -1.7135894 3 Se -1.6782199 0.2085723 -0.3744460 0.2085723 -1.6782199 -0.3744460 -0.4559797 -0.4559797 -1.7135894 4 Se -1.6782199 -0.2085723 -0.3744460 -0.2085723 -1.6782199 0.3744460 -0.4559797 0.4559797 -1.7135894 5 Se -1.6782199 0.2085723 0.3744460 0.2085723 -1.6782199 0.3744460 0.4559797 0.4559797 -1.7135894 6 Zn 2.0582756 0.4946159 0.0000000 -0.4946159 2.0582756 0.0000000 0.0000000 0.0000000 1.9433981 7 Zn 2.0582756 -0.4946159 0.0000000 0.4946159 2.0582756 0.0000000 0.0000000 0.0000000 1.9433981 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 506 Number of blocks in projector: 506 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: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 105 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 82 Use standard eigh solver. Tree of FC basis block matrices: - (506, 496), data: False |-- (82, 79), data: True |-- (105, 103), data: True |-- (133, 130), data: True |-- (186, 184), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.349 Solver_block: 160 / 160 - Time: 0.245 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.608 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 506 Number of blocks in projector: 506 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: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 105 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 82 Use standard eigh solver. Tree of FC basis block matrices: - (506, 496), data: False |-- (82, 79), data: True |-- (105, 103), data: True |-- (133, 130), data: True |-- (186, 184), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:26:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:42]------------------------- 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-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.809136925000000 2.809136925000000 5.264877245000000 b 2.809136925000000 -2.809136925000000 5.264877245000000 c 2.809136925000000 2.809136925000000 -5.264877245000000 Atomic positions (fractional): 1 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 2 Se 0.87296828600161 0.35671510883026 0.00000000000000 78.960 3 Se 0.12703171399839 0.12703171399839 0.48374682282864 78.960 4 Se 0.35671510883026 0.87296828600161 0.00000000000000 78.960 5 Se 0.64328489116975 0.64328489116975 0.51625317717136 78.960 6 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 7 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.236547699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.236547699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.059508980000000 Atomic positions (fractional): 1 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 1 2 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 1 3 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 1 4 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 1 5 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 1 6 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 1 7 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 1 8 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 1 9 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 1 10 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 1 11 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 1 12 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 1 13 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 1 14 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 1 15 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 1 16 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 1 17 Se 0.12093670570716 0.37906329429284 0.05742084870797 78.960 > 17 18 Se 0.62093670570716 0.37906329429284 0.05742084870797 78.960 > 17 19 Se 0.12093670570716 0.87906329429284 0.05742084870797 78.960 > 17 20 Se 0.62093670570716 0.87906329429284 0.05742084870797 78.960 > 17 21 Se 0.12093670570716 0.37906329429284 0.55742084870797 78.960 > 17 22 Se 0.62093670570716 0.37906329429284 0.55742084870797 78.960 > 17 23 Se 0.12093670570716 0.87906329429284 0.55742084870797 78.960 > 17 24 Se 0.62093670570716 0.87906329429284 0.55742084870797 78.960 > 17 25 Se 0.37093670570716 0.37093670570716 0.19257915129203 78.960 > 25 26 Se 0.87093670570716 0.37093670570716 0.19257915129203 78.960 > 25 27 Se 0.37093670570716 0.87093670570716 0.19257915129203 78.960 > 25 28 Se 0.87093670570716 0.87093670570716 0.19257915129203 78.960 > 25 29 Se 0.37093670570716 0.37093670570716 0.69257915129203 78.960 > 25 30 Se 0.87093670570716 0.37093670570716 0.69257915129203 78.960 > 25 31 Se 0.37093670570716 0.87093670570716 0.69257915129203 78.960 > 25 32 Se 0.87093670570716 0.87093670570716 0.69257915129203 78.960 > 25 33 Se 0.37906329429284 0.12093670570716 0.05742084870797 78.960 > 33 34 Se 0.87906329429284 0.12093670570716 0.05742084870797 78.960 > 33 35 Se 0.37906329429284 0.62093670570716 0.05742084870797 78.960 > 33 36 Se 0.87906329429284 0.62093670570716 0.05742084870797 78.960 > 33 37 Se 0.37906329429284 0.12093670570716 0.55742084870797 78.960 > 33 38 Se 0.87906329429284 0.12093670570716 0.55742084870797 78.960 > 33 39 Se 0.37906329429284 0.62093670570716 0.55742084870797 78.960 > 33 40 Se 0.87906329429284 0.62093670570716 0.55742084870797 78.960 > 33 41 Se 0.12906329429284 0.12906329429284 0.19257915129203 78.960 > 41 42 Se 0.62906329429284 0.12906329429284 0.19257915129203 78.960 > 41 43 Se 0.12906329429284 0.62906329429284 0.19257915129203 78.960 > 41 44 Se 0.62906329429284 0.62906329429284 0.19257915129203 78.960 > 41 45 Se 0.12906329429284 0.12906329429284 0.69257915129203 78.960 > 41 46 Se 0.62906329429284 0.12906329429284 0.69257915129203 78.960 > 41 47 Se 0.12906329429284 0.62906329429284 0.69257915129203 78.960 > 41 48 Se 0.62906329429284 0.62906329429284 0.69257915129203 78.960 > 41 49 Se 0.37093670570716 0.12906329429284 0.30742084870797 78.960 > 17 50 Se 0.87093670570716 0.12906329429284 0.30742084870797 78.960 > 17 51 Se 0.37093670570716 0.62906329429284 0.30742084870797 78.960 > 17 52 Se 0.87093670570716 0.62906329429284 0.30742084870797 78.960 > 17 53 Se 0.37093670570716 0.12906329429284 0.80742084870797 78.960 > 17 54 Se 0.87093670570716 0.12906329429284 0.80742084870797 78.960 > 17 55 Se 0.37093670570716 0.62906329429284 0.80742084870797 78.960 > 17 56 Se 0.87093670570716 0.62906329429284 0.80742084870797 78.960 > 17 57 Se 0.12093670570716 0.12093670570716 0.44257915129203 78.960 > 25 58 Se 0.62093670570716 0.12093670570716 0.44257915129203 78.960 > 25 59 Se 0.12093670570716 0.62093670570716 0.44257915129203 78.960 > 25 60 Se 0.62093670570716 0.62093670570716 0.44257915129203 78.960 > 25 61 Se 0.12093670570716 0.12093670570716 0.94257915129203 78.960 > 25 62 Se 0.62093670570716 0.12093670570716 0.94257915129203 78.960 > 25 63 Se 0.12093670570716 0.62093670570716 0.94257915129203 78.960 > 25 64 Se 0.62093670570716 0.62093670570716 0.94257915129203 78.960 > 25 65 Se 0.12906329429284 0.37093670570716 0.30742084870797 78.960 > 33 66 Se 0.62906329429284 0.37093670570716 0.30742084870797 78.960 > 33 67 Se 0.12906329429284 0.87093670570716 0.30742084870797 78.960 > 33 68 Se 0.62906329429284 0.87093670570716 0.30742084870797 78.960 > 33 69 Se 0.12906329429284 0.37093670570716 0.80742084870797 78.960 > 33 70 Se 0.62906329429284 0.37093670570716 0.80742084870797 78.960 > 33 71 Se 0.12906329429284 0.87093670570716 0.80742084870797 78.960 > 33 72 Se 0.62906329429284 0.87093670570716 0.80742084870797 78.960 > 33 73 Se 0.37906329429284 0.37906329429284 0.44257915129203 78.960 > 41 74 Se 0.87906329429284 0.37906329429284 0.44257915129203 78.960 > 41 75 Se 0.37906329429284 0.87906329429284 0.44257915129203 78.960 > 41 76 Se 0.87906329429284 0.87906329429284 0.44257915129203 78.960 > 41 77 Se 0.37906329429284 0.37906329429284 0.94257915129203 78.960 > 41 78 Se 0.87906329429284 0.37906329429284 0.94257915129203 78.960 > 41 79 Se 0.37906329429284 0.87906329429284 0.94257915129203 78.960 > 41 80 Se 0.87906329429284 0.87906329429284 0.94257915129203 78.960 > 41 81 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 81 82 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 81 83 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 81 84 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 81 86 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 81 87 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 81 88 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 81 89 Zn 0.25000000000000 0.00000000000000 0.12500000000000 65.380 > 89 90 Zn 0.75000000000000 0.00000000000000 0.12500000000000 65.380 > 89 91 Zn 0.25000000000000 0.50000000000000 0.12500000000000 65.380 > 89 92 Zn 0.75000000000000 0.50000000000000 0.12500000000000 65.380 > 89 93 Zn 0.25000000000000 0.00000000000000 0.62500000000000 65.380 > 89 94 Zn 0.75000000000000 0.00000000000000 0.62500000000000 65.380 > 89 95 Zn 0.25000000000000 0.50000000000000 0.62500000000000 65.380 > 89 96 Zn 0.75000000000000 0.50000000000000 0.62500000000000 65.380 > 89 97 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 81 98 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 81 99 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 81 100 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 81 101 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 81 102 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 81 103 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 81 104 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 81 105 Zn 0.00000000000000 0.25000000000000 0.37500000000000 65.380 > 89 106 Zn 0.50000000000000 0.25000000000000 0.37500000000000 65.380 > 89 107 Zn 0.00000000000000 0.75000000000000 0.37500000000000 65.380 > 89 108 Zn 0.50000000000000 0.75000000000000 0.37500000000000 65.380 > 89 109 Zn 0.00000000000000 0.25000000000000 0.87500000000000 65.380 > 89 110 Zn 0.50000000000000 0.25000000000000 0.87500000000000 65.380 > 89 111 Zn 0.00000000000000 0.75000000000000 0.87500000000000 65.380 > 89 112 Zn 0.50000000000000 0.75000000000000 0.87500000000000 65.380 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2356515 0.0000000 0.0000000 0.0000000 8.2356515 0.0000000 0.0000000 0.0000000 8.3508977 -------------------------- Born effective charges -------------------------- 1 Ge 2.5963282 0.0000000 0.0000000 0.0000000 2.5963282 0.0000000 0.0000000 0.0000000 2.9675614 2 Se -1.6782199 -0.2085723 0.3744460 -0.2085723 -1.6782199 -0.3744460 0.4559797 -0.4559797 -1.7135894 3 Se -1.6782199 0.2085723 -0.3744460 0.2085723 -1.6782199 -0.3744460 -0.4559797 -0.4559797 -1.7135894 4 Se -1.6782199 -0.2085723 -0.3744460 -0.2085723 -1.6782199 0.3744460 -0.4559797 0.4559797 -1.7135894 5 Se -1.6782199 0.2085723 0.3744460 0.2085723 -1.6782199 0.3744460 0.4559797 0.4559797 -1.7135894 6 Zn 2.0582756 0.4946159 0.0000000 -0.4946159 2.0582756 0.0000000 0.0000000 0.0000000 1.9433981 7 Zn 2.0582756 -0.4946159 0.0000000 0.4946159 2.0582756 0.0000000 0.0000000 0.0000000 1.9433981 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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[ 81, 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: 0.00000018 (xyz) 0.00000018 (xyz) 0.00000018 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000005 (yx) 0.00000005 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:50]------------------------- 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-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.809136925000000 2.809136925000000 5.264877245000000 b 2.809136925000000 -2.809136925000000 5.264877245000000 c 2.809136925000000 2.809136925000000 -5.264877245000000 Atomic positions (fractional): 1 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 2 Se 0.87296828600161 0.35671510883026 0.00000000000000 78.960 3 Se 0.12703171399839 0.12703171399839 0.48374682282864 78.960 4 Se 0.35671510883026 0.87296828600161 0.00000000000000 78.960 5 Se 0.64328489116975 0.64328489116975 0.51625317717136 78.960 6 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 7 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.236547699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.236547699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.059508980000000 Atomic positions (fractional): 1 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 1 2 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 1 3 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 1 4 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 1 5 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 1 6 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 1 7 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 1 8 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 1 9 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 1 10 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 1 11 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 1 12 Ge 0.50000000000000 0.50000000000000 0.25000000000000 72.640 > 1 13 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 1 14 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 1 15 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 1 16 Ge 0.50000000000000 0.50000000000000 0.75000000000000 72.640 > 1 17 Se 0.12093670570716 0.37906329429284 0.05742084870797 78.960 > 17 18 Se 0.62093670570716 0.37906329429284 0.05742084870797 78.960 > 17 19 Se 0.12093670570716 0.87906329429284 0.05742084870797 78.960 > 17 20 Se 0.62093670570716 0.87906329429284 0.05742084870797 78.960 > 17 21 Se 0.12093670570716 0.37906329429284 0.55742084870797 78.960 > 17 22 Se 0.62093670570716 0.37906329429284 0.55742084870797 78.960 > 17 23 Se 0.12093670570716 0.87906329429284 0.55742084870797 78.960 > 17 24 Se 0.62093670570716 0.87906329429284 0.55742084870797 78.960 > 17 25 Se 0.37093670570716 0.37093670570716 0.19257915129203 78.960 > 25 26 Se 0.87093670570716 0.37093670570716 0.19257915129203 78.960 > 25 27 Se 0.37093670570716 0.87093670570716 0.19257915129203 78.960 > 25 28 Se 0.87093670570716 0.87093670570716 0.19257915129203 78.960 > 25 29 Se 0.37093670570716 0.37093670570716 0.69257915129203 78.960 > 25 30 Se 0.87093670570716 0.37093670570716 0.69257915129203 78.960 > 25 31 Se 0.37093670570716 0.87093670570716 0.69257915129203 78.960 > 25 32 Se 0.87093670570716 0.87093670570716 0.69257915129203 78.960 > 25 33 Se 0.37906329429284 0.12093670570716 0.05742084870797 78.960 > 33 34 Se 0.87906329429284 0.12093670570716 0.05742084870797 78.960 > 33 35 Se 0.37906329429284 0.62093670570716 0.05742084870797 78.960 > 33 36 Se 0.87906329429284 0.62093670570716 0.05742084870797 78.960 > 33 37 Se 0.37906329429284 0.12093670570716 0.55742084870797 78.960 > 33 38 Se 0.87906329429284 0.12093670570716 0.55742084870797 78.960 > 33 39 Se 0.37906329429284 0.62093670570716 0.55742084870797 78.960 > 33 40 Se 0.87906329429284 0.62093670570716 0.55742084870797 78.960 > 33 41 Se 0.12906329429284 0.12906329429284 0.19257915129203 78.960 > 41 42 Se 0.62906329429284 0.12906329429284 0.19257915129203 78.960 > 41 43 Se 0.12906329429284 0.62906329429284 0.19257915129203 78.960 > 41 44 Se 0.62906329429284 0.62906329429284 0.19257915129203 78.960 > 41 45 Se 0.12906329429284 0.12906329429284 0.69257915129203 78.960 > 41 46 Se 0.62906329429284 0.12906329429284 0.69257915129203 78.960 > 41 47 Se 0.12906329429284 0.62906329429284 0.69257915129203 78.960 > 41 48 Se 0.62906329429284 0.62906329429284 0.69257915129203 78.960 > 41 49 Se 0.37093670570716 0.12906329429284 0.30742084870797 78.960 > 17 50 Se 0.87093670570716 0.12906329429284 0.30742084870797 78.960 > 17 51 Se 0.37093670570716 0.62906329429284 0.30742084870797 78.960 > 17 52 Se 0.87093670570716 0.62906329429284 0.30742084870797 78.960 > 17 53 Se 0.37093670570716 0.12906329429284 0.80742084870797 78.960 > 17 54 Se 0.87093670570716 0.12906329429284 0.80742084870797 78.960 > 17 55 Se 0.37093670570716 0.62906329429284 0.80742084870797 78.960 > 17 56 Se 0.87093670570716 0.62906329429284 0.80742084870797 78.960 > 17 57 Se 0.12093670570716 0.12093670570716 0.44257915129203 78.960 > 25 58 Se 0.62093670570716 0.12093670570716 0.44257915129203 78.960 > 25 59 Se 0.12093670570716 0.62093670570716 0.44257915129203 78.960 > 25 60 Se 0.62093670570716 0.62093670570716 0.44257915129203 78.960 > 25 61 Se 0.12093670570716 0.12093670570716 0.94257915129203 78.960 > 25 62 Se 0.62093670570716 0.12093670570716 0.94257915129203 78.960 > 25 63 Se 0.12093670570716 0.62093670570716 0.94257915129203 78.960 > 25 64 Se 0.62093670570716 0.62093670570716 0.94257915129203 78.960 > 25 65 Se 0.12906329429284 0.37093670570716 0.30742084870797 78.960 > 33 66 Se 0.62906329429284 0.37093670570716 0.30742084870797 78.960 > 33 67 Se 0.12906329429284 0.87093670570716 0.30742084870797 78.960 > 33 68 Se 0.62906329429284 0.87093670570716 0.30742084870797 78.960 > 33 69 Se 0.12906329429284 0.37093670570716 0.80742084870797 78.960 > 33 70 Se 0.62906329429284 0.37093670570716 0.80742084870797 78.960 > 33 71 Se 0.12906329429284 0.87093670570716 0.80742084870797 78.960 > 33 72 Se 0.62906329429284 0.87093670570716 0.80742084870797 78.960 > 33 73 Se 0.37906329429284 0.37906329429284 0.44257915129203 78.960 > 41 74 Se 0.87906329429284 0.37906329429284 0.44257915129203 78.960 > 41 75 Se 0.37906329429284 0.87906329429284 0.44257915129203 78.960 > 41 76 Se 0.87906329429284 0.87906329429284 0.44257915129203 78.960 > 41 77 Se 0.37906329429284 0.37906329429284 0.94257915129203 78.960 > 41 78 Se 0.87906329429284 0.37906329429284 0.94257915129203 78.960 > 41 79 Se 0.37906329429284 0.87906329429284 0.94257915129203 78.960 > 41 80 Se 0.87906329429284 0.87906329429284 0.94257915129203 78.960 > 41 81 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 81 82 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 81 83 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 81 84 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 81 86 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 81 87 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 81 88 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 81 89 Zn 0.25000000000000 0.00000000000000 0.12500000000000 65.380 > 89 90 Zn 0.75000000000000 0.00000000000000 0.12500000000000 65.380 > 89 91 Zn 0.25000000000000 0.50000000000000 0.12500000000000 65.380 > 89 92 Zn 0.75000000000000 0.50000000000000 0.12500000000000 65.380 > 89 93 Zn 0.25000000000000 0.00000000000000 0.62500000000000 65.380 > 89 94 Zn 0.75000000000000 0.00000000000000 0.62500000000000 65.380 > 89 95 Zn 0.25000000000000 0.50000000000000 0.62500000000000 65.380 > 89 96 Zn 0.75000000000000 0.50000000000000 0.62500000000000 65.380 > 89 97 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 81 98 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 81 99 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 81 100 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 81 101 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 81 102 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 81 103 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 81 104 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 81 105 Zn 0.00000000000000 0.25000000000000 0.37500000000000 65.380 > 89 106 Zn 0.50000000000000 0.25000000000000 0.37500000000000 65.380 > 89 107 Zn 0.00000000000000 0.75000000000000 0.37500000000000 65.380 > 89 108 Zn 0.50000000000000 0.75000000000000 0.37500000000000 65.380 > 89 109 Zn 0.00000000000000 0.25000000000000 0.87500000000000 65.380 > 89 110 Zn 0.50000000000000 0.25000000000000 0.87500000000000 65.380 > 89 111 Zn 0.00000000000000 0.75000000000000 0.87500000000000 65.380 > 89 112 Zn 0.50000000000000 0.75000000000000 0.87500000000000 65.380 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.2356515 0.0000000 0.0000000 0.0000000 8.2356515 0.0000000 0.0000000 0.0000000 8.3508977 -------------------------- Born effective charges -------------------------- 1 Ge 2.5963282 0.0000000 0.0000000 0.0000000 2.5963282 0.0000000 0.0000000 0.0000000 2.9675614 2 Se -1.6782199 -0.2085723 0.3744460 -0.2085723 -1.6782199 -0.3744460 0.4559797 -0.4559797 -1.7135894 3 Se -1.6782199 0.2085723 -0.3744460 0.2085723 -1.6782199 -0.3744460 -0.4559797 -0.4559797 -1.7135894 4 Se -1.6782199 -0.2085723 -0.3744460 -0.2085723 -1.6782199 0.3744460 -0.4559797 0.4559797 -1.7135894 5 Se -1.6782199 0.2085723 0.3744460 0.2085723 -1.6782199 0.3744460 0.4559797 0.4559797 -1.7135894 6 Zn 2.0582756 0.4946159 0.0000000 -0.4946159 2.0582756 0.0000000 0.0000000 0.0000000 1.9433981 7 Zn 2.0582756 -0.4946159 0.0000000 0.4946159 2.0582756 0.0000000 0.0000000 0.0000000 1.9433981 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000018 (xyz) 0.00000018 (xyz) 0.00000018 (xzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 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: 0.76, Number of G-points: 291, Lambda: 0.23 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: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-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 2.164 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 -0.000 -0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 3.896 ( -0.000 0.000 -0.000) 0.000 4.097 ( 0.000 0.000 -0.000) 0.000 5.280 ( -0.000 0.000 -0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 6.002 ( 0.000 -0.000 0.000) 0.000 6.115 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 7.333 ( 0.000 -0.000 0.000) 0.000 8.167 ( 0.000 0.000 0.000) 0.000 8.167 ( 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: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 12.903 12.903 0.000) 18.247 0.749 ( 18.750 18.750 -0.000) 26.516 0.963 ( 22.004 22.004 0.000) 31.118 2.157 ( -0.490 -0.490 -0.000) 0.692 2.256 ( 1.376 1.376 0.000) 1.945 2.463 ( -5.206 -5.206 -0.000) 7.362 2.815 ( -1.964 -1.964 -0.000) 2.778 2.836 ( -1.487 -1.487 0.000) 2.102 3.881 ( -0.697 -0.697 0.000) 0.986 4.083 ( -0.296 -0.296 -0.000) 0.419 5.185 ( -3.751 -3.751 -0.000) 5.304 5.773 ( -3.208 -3.208 -0.000) 4.537 5.931 ( 2.614 2.614 0.000) 3.696 6.059 ( -1.373 -1.373 -0.000) 1.942 6.119 ( 2.821 2.821 0.000) 3.989 6.370 ( 0.111 0.111 -0.000) 0.157 6.830 ( 0.458 0.458 0.000) 0.648 6.900 ( -1.258 -1.258 -0.000) 1.779 7.333 ( 0.167 0.167 0.000) 0.236 8.205 ( 1.769 1.769 0.000) 2.502 8.503 ( -1.252 -1.252 0.000) 1.770 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 10.050 10.050 0.000) 14.212 1.443 ( 15.775 15.775 -0.000) 22.309 1.659 ( 12.058 12.058 -0.000) 17.053 2.082 ( -4.453 -4.453 -0.000) 6.297 2.241 ( -4.538 -4.538 -0.000) 6.417 2.268 ( -1.214 -1.214 0.000) 1.716 2.698 ( -5.804 -5.804 0.000) 8.208 2.758 ( 0.002 0.002 0.000) 0.003 3.842 ( -1.067 -1.067 -0.000) 1.509 4.131 ( 3.225 3.225 -0.000) 4.562 5.073 ( -1.040 -1.040 0.000) 1.471 5.664 ( -2.222 -2.222 -0.000) 3.142 5.970 ( -2.493 -2.493 -0.000) 3.525 6.022 ( 1.914 1.914 -0.000) 2.707 6.241 ( 2.849 2.849 -0.000) 4.029 6.384 ( 0.502 0.502 0.000) 0.711 6.815 ( -3.133 -3.133 -0.000) 4.431 6.836 ( -0.356 -0.356 0.000) 0.504 7.363 ( 1.461 1.461 0.000) 2.066 8.293 ( 2.469 2.469 0.000) 3.491 8.440 ( -1.768 -1.768 -0.000) 2.501 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 3.637 3.637 0.000) 5.144 1.847 ( 2.086 2.086 -0.000) 2.951 1.850 ( -5.475 -5.475 0.000) 7.742 1.926 ( 2.068 2.068 -0.000) 2.925 2.077 ( -5.332 -5.332 0.000) 7.541 2.263 ( 4.640 4.640 0.000) 6.562 2.426 ( -6.108 -6.108 0.000) 8.638 2.810 ( 1.283 1.283 0.000) 1.815 3.847 ( 1.768 1.768 -0.000) 2.500 4.316 ( 5.392 5.392 0.000) 7.626 5.126 ( 3.305 3.305 0.000) 4.674 5.593 ( -1.483 -1.483 0.000) 2.097 5.874 ( -2.333 -2.333 -0.000) 3.300 6.093 ( 1.847 1.847 0.000) 2.612 6.340 ( 2.125 2.125 -0.000) 3.005 6.398 ( 0.065 0.065 -0.000) 0.092 6.652 ( -4.900 -4.900 0.000) 6.930 6.803 ( -1.087 -1.087 0.000) 1.537 7.444 ( 2.404 2.404 -0.000) 3.400 8.375 ( -1.431 -1.431 0.000) 2.024 8.386 ( 2.083 2.083 0.000) 2.946 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -1.210 -1.210 -0.000) 1.712 1.637 ( -5.086 -5.086 0.000) 7.192 1.824 ( -1.139 -1.139 0.000) 1.611 1.877 ( -1.612 -1.612 0.000) 2.279 1.927 ( -0.749 -0.749 -0.000) 1.059 2.290 ( -1.346 -1.346 0.000) 1.904 2.545 ( 6.243 6.243 0.000) 8.829 2.789 ( -2.147 -2.147 0.000) 3.036 3.941 ( 1.878 1.878 -0.000) 2.656 4.494 ( 2.826 2.826 -0.000) 3.997 5.263 ( 2.512 2.512 0.000) 3.553 5.542 ( -0.932 -0.932 0.000) 1.317 5.800 ( -1.126 -1.126 0.000) 1.593 6.170 ( 1.740 1.740 -0.000) 2.460 6.389 ( -0.513 -0.513 -0.000) 0.726 6.401 ( 0.842 0.842 -0.000) 1.190 6.470 ( -3.278 -3.278 0.000) 4.636 6.768 ( -0.508 -0.508 0.000) 0.719 7.524 ( 1.262 1.262 0.000) 1.785 8.334 ( -0.564 -0.564 0.000) 0.798 8.446 ( 0.832 0.832 -0.000) 1.176 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 18.574 0.063) 18.574 0.977 ( 0.000 14.567 13.683) 19.986 1.476 ( 0.000 22.380 17.439) 28.372 2.082 ( -0.000 -3.785 1.496) 4.069 2.313 ( -0.000 -3.813 -1.288) 4.025 2.396 ( 0.000 4.281 -4.332) 6.090 2.744 ( -0.000 -2.461 -4.392) 5.035 2.836 ( -0.000 -0.309 -0.337) 0.457 3.801 ( 0.000 -1.634 -3.823) 4.158 4.088 ( -0.000 -1.537 1.353) 2.048 5.094 ( -0.000 -9.084 0.476) 9.097 5.713 ( -0.000 -2.967 -3.274) 4.419 5.933 ( 0.000 1.041 -2.270) 2.497 6.024 ( 0.000 1.793 2.190) 2.830 6.209 ( -0.000 -1.276 5.289) 5.441 6.413 ( -0.000 1.091 2.306) 2.551 6.789 ( 0.000 2.699 -4.668) 5.393 6.857 ( -0.000 -1.636 -2.593) 3.066 7.417 ( -0.000 -3.209 6.962) 7.666 8.234 ( 0.000 1.714 1.811) 2.494 8.491 ( 0.000 1.486 -2.422) 2.842 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.829 11.803 8.389) 14.505 1.332 ( 7.769 12.557 -8.798) 17.188 1.841 ( 2.663 5.501 11.283) 12.832 2.027 ( 3.189 -4.260 4.146) 6.746 2.198 ( -5.681 1.110 -1.149) 5.902 2.483 ( -2.776 4.451 -2.366) 5.754 2.707 ( -2.289 -0.566 -0.909) 2.527 2.771 ( -3.201 -1.379 -0.229) 3.493 3.770 ( 1.501 -2.789 -2.142) 3.824 4.132 ( 3.236 4.286 0.864) 5.440 4.925 ( 2.459 -8.562 -2.435) 9.234 5.648 ( -1.609 -1.626 -1.898) 2.972 5.926 ( -0.102 -2.176 -0.448) 2.224 6.072 ( 1.502 2.420 3.087) 4.200 6.227 ( 2.190 0.241 1.186) 2.503 6.427 ( -0.465 1.231 2.284) 2.636 6.793 ( -1.979 -2.439 -2.303) 3.895 6.822 ( -0.830 0.246 -2.603) 2.743 7.397 ( 0.754 0.475 2.824) 2.961 8.287 ( 1.663 1.495 0.777) 2.368 8.482 ( -2.330 0.595 -0.607) 2.480 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -0.577 2.230 2.725) 3.568 1.640 ( 7.690 3.833 -5.567) 10.238 1.860 ( -1.477 -1.542 3.992) 4.527 2.051 ( -6.437 0.623 -1.077) 6.556 2.104 ( -0.696 3.834 1.976) 4.369 2.433 ( -7.048 -1.003 4.029) 8.181 2.523 ( -7.108 -1.132 0.339) 7.206 2.769 ( 0.318 -0.779 -2.092) 2.255 3.791 ( 4.782 -0.823 -0.472) 4.875 4.362 ( 5.198 8.443 2.707) 10.278 4.886 ( 8.787 -7.237 -5.141) 12.490 5.587 ( -1.465 -1.572 -0.621) 2.237 5.887 ( -1.036 0.004 -0.337) 1.090 6.157 ( 0.968 3.346 2.729) 4.425 6.290 ( 3.350 0.383 -0.792) 3.464 6.443 ( -0.629 1.253 2.031) 2.468 6.668 ( -4.525 -3.223 -0.346) 5.566 6.780 ( -1.473 -1.939 -1.899) 3.088 7.455 ( 1.792 2.315 0.377) 2.952 8.340 ( 1.326 0.399 0.063) 1.386 8.448 ( -2.243 1.107 -0.265) 2.515 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -0.240 -0.567 1.812) 1.913 1.690 ( -6.143 -3.843 -0.179) 7.248 1.823 ( 1.250 4.403 -0.002) 4.577 1.977 ( -3.036 4.631 3.941) 6.797 2.084 ( -7.557 0.823 3.908) 8.548 2.331 ( -3.132 0.677 -2.749) 4.222 2.494 ( 2.479 2.170 -1.738) 3.725 2.708 ( -1.045 -3.383 -2.114) 4.124 3.881 ( 5.158 -1.862 0.511) 5.508 4.585 ( 1.586 5.366 4.866) 7.416 4.932 ( 11.330 -9.526 -6.541) 16.183 5.533 ( -0.624 -1.308 -0.395) 1.502 5.886 ( -2.683 3.153 -0.946) 4.247 6.230 ( -0.792 3.360 0.549) 3.495 6.366 ( 2.723 1.014 -0.811) 3.016 6.441 ( -1.247 -0.065 1.695) 2.105 6.522 ( -4.176 -1.181 2.817) 5.174 6.717 ( 0.261 -2.360 -1.901) 3.041 7.528 ( 0.704 1.670 -0.762) 1.966 8.349 ( -0.450 0.154 0.502) 0.691 8.445 ( -0.373 0.779 -1.104) 1.401 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -9.276 9.276 15.991) 20.683 0.716 ( -12.875 12.875 6.232) 19.244 1.255 ( -18.458 18.458 20.506) 33.195 2.150 ( 0.485 -0.485 -0.738) 1.008 2.251 ( -2.787 2.787 -0.425) 3.965 2.420 ( 5.024 -5.024 -4.180) 8.244 2.782 ( 1.744 -1.744 -3.399) 4.200 2.819 ( 0.741 -0.741 -2.122) 2.367 3.825 ( 0.298 -0.298 -5.322) 5.339 4.116 ( 1.322 -1.322 2.326) 2.984 5.201 ( 4.776 -4.776 1.682) 6.961 5.746 ( 3.243 -3.243 -3.309) 5.656 5.945 ( -3.131 3.131 1.459) 4.662 5.972 ( -1.259 1.259 -3.927) 4.312 6.255 ( 1.236 -1.236 8.080) 8.267 6.378 ( -0.088 0.088 0.801) 0.810 6.751 ( -3.070 3.070 -4.524) 6.270 6.872 ( 1.154 -1.154 -2.875) 3.306 7.476 ( 4.723 -4.723 10.295) 12.272 8.226 ( -1.489 1.489 2.170) 3.024 8.445 ( -1.653 1.653 -4.078) 4.700 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.000 3.159 -3.436) 4.667 1.585 ( 0.000 4.849 7.866) 9.241 1.959 ( -0.000 -2.030 1.716) 2.658 2.180 ( -0.000 2.015 6.568) 6.871 2.323 ( 0.000 2.514 1.997) 3.211 2.443 ( 0.000 3.033 -2.143) 3.714 2.629 ( 0.000 -3.164 -7.547) 8.184 2.837 ( 0.000 1.489 1.126) 1.867 3.647 ( -0.000 -2.170 -1.750) 2.788 4.279 ( 0.000 10.394 2.845) 10.776 4.619 ( -0.000 -12.179 -3.262) 12.608 5.628 ( -0.000 -0.258 -0.175) 0.311 5.884 ( -0.000 -0.655 -0.687) 0.949 6.132 ( -0.000 0.395 1.833) 1.875 6.231 ( 0.000 0.344 0.500) 0.606 6.506 ( -0.000 0.622 2.572) 2.646 6.717 ( 0.000 -1.099 -2.787) 2.996 6.793 ( 0.000 -0.134 -1.384) 1.391 7.433 ( -0.000 0.006 1.224) 1.224 8.313 ( 0.000 0.698 0.580) 0.908 8.504 ( 0.000 0.306 -0.343) 0.459 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 2.380 -2.955 -2.222) 4.397 1.650 ( -0.577 2.771 -1.115) 3.043 1.962 ( 0.176 0.539 2.214) 2.286 2.122 ( -6.358 -0.074 -0.575) 6.384 2.327 ( -3.740 1.129 0.475) 3.935 2.452 ( -0.596 -1.080 -0.753) 1.445 2.577 ( -0.451 -0.951 -0.052) 1.054 2.795 ( -2.844 -1.839 0.912) 3.507 3.653 ( 4.166 -1.436 1.213) 4.570 4.405 ( 5.686 -8.900 -4.690) 11.556 4.589 ( 2.299 10.614 2.842) 11.226 5.595 ( -1.797 -1.261 1.097) 2.454 5.884 ( 1.107 0.561 -0.082) 1.244 6.198 ( 2.680 2.184 -1.267) 3.682 6.251 ( 0.457 1.408 -1.078) 1.831 6.515 ( -0.431 0.372 1.281) 1.402 6.672 ( -1.586 -1.442 0.302) 2.165 6.754 ( -1.770 -1.679 0.497) 2.490 7.467 ( 0.837 2.251 -1.301) 2.731 8.332 ( 0.579 0.556 -0.642) 1.028 8.488 ( -1.561 -0.108 -0.491) 1.640 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 2.675 -2.289 -2.217) 4.160 1.593 ( -2.205 -4.992 -8.472) 10.078 1.982 ( -1.108 5.367 2.392) 5.980 2.085 ( -0.577 1.866 -1.285) 2.338 2.164 ( -4.238 -4.358 -6.024) 8.558 2.482 ( -2.456 0.047 9.079) 9.406 2.556 ( -1.269 4.876 2.776) 5.753 2.706 ( -1.831 -1.985 -1.312) 3.003 3.716 ( 5.589 -3.229 2.237) 6.831 4.365 ( 9.334 -9.981 -5.894) 14.883 4.808 ( -1.581 8.122 3.518) 8.992 5.533 ( -1.179 -0.987 1.669) 2.269 5.941 ( 0.449 2.153 -1.029) 2.428 6.247 ( 1.199 -0.630 -3.243) 3.515 6.338 ( 2.438 3.412 -1.365) 4.411 6.465 ( -2.670 -2.492 -0.884) 3.758 6.642 ( -0.476 1.143 3.452) 3.667 6.683 ( -2.094 -1.050 2.489) 3.418 7.529 ( -0.224 2.438 -2.895) 3.791 8.354 ( 0.538 0.443 -0.956) 1.183 8.450 ( -1.482 -0.168 -1.175) 1.899 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -8.203 4.688 -1.688) 9.597 1.439 ( -8.506 -1.473 11.359) 14.267 2.000 ( 0.129 -1.247 4.374) 4.550 2.122 ( -0.885 -0.849 5.433) 5.570 2.167 ( -0.884 -5.200 -1.661) 5.530 2.475 ( -2.324 5.054 2.025) 5.920 2.644 ( -0.993 0.447 -5.531) 5.638 2.764 ( -0.158 -4.360 -1.010) 4.478 3.710 ( 1.209 1.948 -4.067) 4.668 4.161 ( -5.710 3.707 2.292) 7.183 4.873 ( 10.615 0.599 -2.577) 10.940 5.608 ( -0.006 -1.847 -2.150) 2.834 5.911 ( 1.260 1.360 -0.793) 2.016 6.146 ( -1.514 1.164 4.287) 4.693 6.260 ( 2.131 1.799 2.096) 3.489 6.475 ( -1.728 -1.430 2.439) 3.314 6.727 ( 0.978 -0.501 -4.162) 4.305 6.771 ( -0.379 -1.320 -2.792) 3.112 7.463 ( 2.181 0.235 3.778) 4.368 8.310 ( -0.585 1.112 1.573) 2.013 8.473 ( -0.919 -1.709 -0.134) 1.944 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -7.781 7.781 0.430) 11.013 1.286 ( -5.610 5.610 11.789) 14.211 1.969 ( -2.933 2.933 6.783) 7.950 2.087 ( 2.494 -2.494 0.091) 3.528 2.150 ( 3.603 -3.603 -2.971) 5.899 2.505 ( -5.056 5.056 8.866) 11.390 2.648 ( -0.333 0.333 -6.473) 6.490 2.700 ( 3.500 -3.500 -2.025) 5.348 3.744 ( -1.155 1.155 -4.702) 4.978 4.151 ( -3.981 3.981 1.550) 5.839 4.994 ( 4.699 -4.699 -2.407) 7.067 5.584 ( 1.177 -1.177 -3.513) 3.887 5.953 ( 0.629 -0.629 0.409) 0.978 6.129 ( -2.796 2.796 4.315) 5.852 6.340 ( 0.163 -0.163 3.592) 3.599 6.403 ( -0.188 0.188 0.908) 0.946 6.740 ( 1.962 -1.962 -3.620) 4.561 6.746 ( -0.239 0.239 -3.653) 3.668 7.495 ( 1.714 -1.714 4.988) 5.546 8.324 ( -1.148 1.148 1.667) 2.327 8.432 ( 0.435 -0.435 0.327) 0.697 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -0.000 -8.454 -0.078) 8.454 1.459 ( -0.000 -7.883 -12.252) 14.569 2.026 ( 0.000 1.379 -2.073) 2.490 2.111 ( 0.000 -3.511 -12.579) 13.060 2.248 ( -0.000 -3.936 -1.229) 4.123 2.394 ( -0.000 -2.522 5.001) 5.601 2.641 ( -0.000 -1.372 6.196) 6.346 2.809 ( -0.000 -0.678 1.771) 1.896 3.690 ( -0.000 1.796 4.345) 4.702 4.125 ( -0.000 -4.571 -1.768) 4.901 4.868 ( 0.000 12.611 1.448) 12.694 5.631 ( -0.000 0.253 1.695) 1.714 5.891 ( -0.000 0.077 2.076) 2.077 6.135 ( 0.000 -0.508 -4.738) 4.765 6.242 ( 0.000 1.860 -2.165) 2.855 6.490 ( 0.000 -1.100 -2.856) 3.061 6.729 ( -0.000 0.067 4.423) 4.424 6.785 ( -0.000 -0.446 2.819) 2.854 7.460 ( 0.000 2.797 -3.962) 4.850 8.298 ( 0.000 -0.758 -1.924) 2.068 8.491 ( -0.000 -1.023 0.456) 1.120 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 5.235 -7.237 -7.414) 11.608 1.241 ( -1.172 -10.917 -15.041) 18.623 1.891 ( 4.546 -9.792 -12.910) 16.829 2.125 ( -0.886 -0.198 -0.760) 1.184 2.220 ( -3.080 5.484 3.869) 7.384 2.375 ( 6.077 -7.054 -2.399) 9.615 2.647 ( 0.290 1.901 5.969) 6.271 2.764 ( -2.580 -0.614 3.971) 4.775 3.719 ( 1.242 -0.408 5.835) 5.980 4.107 ( 0.838 0.001 -0.113) 0.845 5.077 ( -3.331 9.829 -0.392) 10.385 5.618 ( -2.011 1.069 4.005) 4.607 5.930 ( 2.823 0.572 1.003) 3.050 6.087 ( 0.951 -4.579 -3.800) 6.026 6.318 ( 1.344 3.435 -4.021) 5.457 6.434 ( -2.148 -2.286 -2.036) 3.740 6.731 ( 0.991 -0.541 2.940) 3.149 6.775 ( -1.285 0.851 4.323) 4.590 7.530 ( -1.635 4.642 -6.005) 7.764 8.298 ( 1.257 -0.603 -2.806) 3.133 8.447 ( -0.821 -1.851 0.397) 2.063 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 2.575 3.996 3.667) 6.003 1.570 ( 4.952 -1.159 -6.413) 8.185 1.961 ( -1.072 0.163 -2.674) 2.885 2.143 ( -1.099 -4.961 0.682) 5.126 2.231 ( 5.868 -4.918 -5.458) 9.403 2.490 ( -0.643 1.580 1.394) 2.203 2.618 ( -3.020 -1.395 4.309) 5.444 2.794 ( 1.744 -3.935 -0.947) 4.407 3.682 ( -1.459 3.505 1.621) 4.128 4.324 ( 10.107 4.355 -3.537) 11.560 4.659 ( -10.840 3.927 4.315) 12.310 5.609 ( -0.173 -1.613 0.420) 1.675 5.887 ( -0.880 0.168 0.370) 0.969 6.166 ( 1.044 2.928 -2.034) 3.714 6.238 ( -0.155 0.816 -0.328) 0.892 6.501 ( 0.964 -0.547 -2.351) 2.599 6.702 ( -1.437 -1.497 2.371) 3.150 6.774 ( -0.290 -1.713 1.582) 2.350 7.443 ( 0.152 0.927 -1.149) 1.484 8.321 ( 0.550 0.806 -0.451) 1.074 8.486 ( 0.378 -1.706 0.202) 1.759 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -4.323 3.575 -2.065) 5.978 1.646 ( 1.071 0.198 5.887) 5.987 1.919 ( -0.201 -5.180 -3.737) 6.390 2.030 ( 3.171 -1.584 1.112) 3.715 2.232 ( -0.550 -5.211 2.669) 5.880 2.442 ( 2.548 -1.898 -1.754) 3.629 2.516 ( -1.385 -4.424 -4.097) 6.187 2.723 ( -0.059 -4.059 1.650) 4.382 3.766 ( -1.621 6.669 -0.552) 6.886 4.554 ( -5.920 8.863 4.908) 11.734 4.656 ( 4.663 4.450 -3.283) 7.233 5.558 ( -1.302 -1.723 -0.746) 2.285 5.894 ( 2.010 -0.429 1.040) 2.303 6.245 ( 0.705 0.472 0.342) 0.914 6.280 ( 1.929 3.596 0.837) 4.166 6.496 ( -0.409 -1.503 -0.582) 1.663 6.634 ( -0.510 -1.997 -1.797) 2.734 6.710 ( -1.469 -2.476 0.257) 2.890 7.488 ( 1.583 1.209 1.201) 2.326 8.347 ( 0.299 0.882 0.236) 0.961 8.451 ( 0.120 -1.956 0.655) 2.066 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -3.897 3.897 -3.306) 6.427 1.583 ( -1.536 1.536 5.146) 5.586 1.934 ( 4.622 -4.622 -0.131) 6.537 2.072 ( 1.938 -1.938 2.198) 3.513 2.117 ( -0.407 0.407 4.891) 4.925 2.412 ( 3.302 -3.302 -10.866) 11.827 2.506 ( 3.996 -3.996 1.125) 5.762 2.668 ( 1.465 -1.465 1.539) 2.581 3.824 ( -4.793 4.793 -0.956) 6.845 4.570 ( -10.830 10.830 8.197) 17.371 4.776 ( 1.823 -1.823 -6.639) 7.122 5.521 ( 0.034 -0.034 -0.954) 0.955 5.919 ( 2.415 -2.415 1.680) 3.807 6.253 ( 0.626 -0.626 2.266) 2.433 6.382 ( -0.328 0.328 0.752) 0.884 6.425 ( -0.274 0.274 0.050) 0.391 6.630 ( 1.584 -1.584 -5.285) 5.740 6.652 ( -0.001 0.001 0.853) 0.853 7.522 ( 0.465 -0.465 2.129) 2.228 8.361 ( -0.108 0.108 -0.281) 0.320 8.429 ( 0.643 -0.643 1.630) 1.866 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.000 -13.737 -13.410) 19.197 0.683 ( -0.000 -14.534 -19.126) 24.022 0.995 ( -0.000 -24.384 -24.338) 34.452 2.139 ( 0.000 1.927 0.219) 1.940 2.234 ( -0.000 -5.858 2.093) 6.220 2.474 ( 0.000 5.478 4.407) 7.030 2.796 ( 0.000 2.298 4.145) 4.739 2.830 ( -0.000 -0.720 2.438) 2.542 3.828 ( -0.000 1.437 5.831) 6.005 4.132 ( 0.000 2.291 -3.113) 3.865 5.252 ( 0.000 6.404 -2.855) 7.012 5.787 ( 0.000 4.555 3.587) 5.798 5.897 ( -0.000 -2.324 0.191) 2.332 5.962 ( -0.000 -4.019 3.177) 5.123 6.266 ( 0.000 4.718 -8.511) 9.732 6.390 ( -0.000 -1.058 -1.349) 1.714 6.706 ( -0.000 -6.374 4.616) 7.870 6.884 ( -0.000 0.977 2.983) 3.139 7.548 ( 0.000 11.604 -12.275) 16.892 8.205 ( 0.000 -1.080 -2.501) 2.725 8.420 ( -0.000 -7.265 6.052) 9.455 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 14.575 2.180 -11.714) 18.825 1.028 ( 16.924 10.326 3.886) 20.203 1.613 ( 16.423 10.954 -15.426) 25.053 2.105 ( -3.434 1.556 -1.062) 3.917 2.274 ( -5.913 -3.320 1.268) 6.899 2.369 ( 5.287 -2.470 1.482) 6.021 2.736 ( -2.341 -0.628 3.437) 4.206 2.802 ( -1.232 -3.381 0.258) 3.607 3.811 ( -1.301 0.720 3.694) 3.982 4.096 ( -0.173 0.924 -0.933) 1.325 5.080 ( -7.101 -1.337 0.502) 7.243 5.687 ( -2.496 -2.188 2.874) 4.391 5.959 ( -0.831 1.590 1.904) 2.616 6.024 ( 2.681 0.400 -2.438) 3.646 6.231 ( -0.778 2.080 -4.601) 5.109 6.399 ( 1.520 -1.038 -1.495) 2.372 6.799 ( 1.668 0.727 3.769) 4.185 6.841 ( -1.952 -1.654 2.470) 3.556 7.410 ( -1.894 -0.558 -6.040) 6.355 8.256 ( 1.578 2.005 -1.492) 2.956 8.469 ( 0.799 -1.854 1.607) 2.580 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 9.309 2.632 -6.138) 11.457 1.529 ( 9.431 11.016 11.222) 18.337 1.895 ( -0.793 2.380 -5.594) 6.131 2.030 ( -0.179 -6.679 0.256) 6.687 2.110 ( -3.839 0.209 -1.542) 4.142 2.404 ( 3.448 -4.464 -5.876) 8.145 2.595 ( -5.554 -8.002 -1.785) 9.903 2.758 ( 1.485 1.369 2.358) 3.105 3.804 ( -0.648 1.914 1.394) 2.455 4.221 ( 5.755 5.518 -1.266) 8.073 4.992 ( -3.695 3.973 4.307) 6.927 5.612 ( -1.212 -1.815 1.632) 2.726 5.913 ( -2.275 -1.359 0.033) 2.650 6.101 ( 2.455 1.385 -3.400) 4.416 6.288 ( 0.065 3.612 -0.891) 3.721 6.413 ( 1.640 -0.856 -1.134) 2.170 6.733 ( -3.314 -3.899 1.336) 5.289 6.805 ( -0.651 -0.967 2.241) 2.526 7.419 ( 1.315 1.467 -1.994) 2.803 8.330 ( 0.845 2.534 -0.242) 2.683 8.428 ( 0.574 -2.778 -0.040) 2.837 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.690 -0.246 -5.410) 5.460 1.759 ( -0.175 1.364 0.627) 1.512 1.790 ( -3.288 -3.915 2.411) 5.652 1.932 ( -0.771 -2.027 -1.235) 2.495 2.053 ( 2.250 -6.901 -2.076) 7.550 2.338 ( -2.196 -2.737 -0.694) 3.578 2.433 ( 3.624 -0.177 -1.406) 3.891 2.770 ( -2.292 -0.586 4.026) 4.670 3.886 ( 1.176 4.443 -0.581) 4.633 4.468 ( 6.360 5.218 -4.543) 9.398 5.063 ( -3.257 8.426 6.833) 11.327 5.558 ( -1.118 -1.448 0.870) 2.026 5.847 ( 0.181 -2.778 0.216) 2.793 6.170 ( 2.558 0.504 -2.375) 3.527 6.358 ( -0.052 3.184 0.212) 3.192 6.424 ( 1.369 -1.040 -1.526) 2.299 6.571 ( -3.376 -4.946 -0.949) 6.063 6.757 ( -1.660 -0.804 2.177) 2.853 7.492 ( 1.942 1.769 -0.058) 2.627 8.355 ( -0.779 -0.160 -0.640) 1.021 8.422 ( 1.652 -0.062 0.809) 1.841 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -0.419 0.419 -7.515) 7.538 1.612 ( 1.128 -1.128 -1.295) 2.054 1.813 ( 1.058 -1.058 0.969) 1.783 1.942 ( 1.660 -1.660 -8.143) 8.475 1.954 ( 3.822 -3.822 0.921) 5.484 2.289 ( 1.056 -1.056 0.886) 1.736 2.544 ( -0.744 0.744 5.888) 5.982 2.697 ( -0.635 0.635 4.143) 4.239 3.953 ( -1.894 1.894 -0.873) 2.818 4.598 ( 0.551 -0.551 -6.620) 6.666 5.125 ( -7.261 7.261 7.725) 12.850 5.525 ( 0.028 -0.028 0.701) 0.702 5.821 ( 3.095 -3.095 0.640) 4.424 6.206 ( 1.432 -1.432 -0.007) 2.026 6.401 ( -0.669 0.669 -0.771) 1.221 6.432 ( -0.239 0.239 0.061) 0.343 6.457 ( 1.641 -1.641 -4.570) 5.126 6.730 ( -0.832 0.832 2.474) 2.740 7.534 ( 0.155 -0.155 0.542) 0.585 8.341 ( 0.200 -0.200 -0.966) 1.007 8.442 ( 0.180 -0.180 1.346) 1.370 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 0.000 21.735 -0.000) 21.735 0.517 ( 0.000 24.111 -0.000) 24.111 0.671 ( 0.000 32.709 -0.000) 32.709 2.140 ( -0.000 -2.447 0.000) 2.447 2.264 ( 0.000 4.354 -0.000) 4.354 2.518 ( -0.000 -5.522 0.000) 5.522 2.841 ( -0.000 -1.517 0.000) 1.517 2.848 ( -0.000 -1.085 0.000) 1.085 3.882 ( -0.000 -1.480 0.000) 1.480 4.087 ( -0.000 -0.870 0.000) 0.870 5.224 ( -0.000 -5.278 0.000) 5.278 5.819 ( -0.000 -3.801 0.000) 3.801 5.892 ( 0.000 2.638 -0.000) 2.638 6.065 ( 0.000 4.455 -0.000) 4.455 6.085 ( -0.000 -2.853 0.000) 2.853 6.376 ( 0.000 0.496 -0.000) 0.496 6.827 ( 0.000 0.886 -0.000) 0.886 6.913 ( -0.000 -1.069 0.000) 1.069 7.332 ( -0.000 -0.065 0.000) 0.065 8.181 ( 0.000 1.347 -0.000) 1.347 8.526 ( -0.000 -0.272 0.000) 0.272 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 4.658 16.634 -0.000) 17.274 1.134 ( 14.013 19.281 -0.000) 23.835 1.400 ( 12.147 20.026 -0.000) 23.422 2.093 ( 2.112 -5.004 0.000) 5.431 2.281 ( -3.700 -4.515 0.000) 5.837 2.392 ( -4.899 3.572 -0.000) 6.063 2.776 ( -1.931 -2.322 0.000) 3.020 2.792 ( -3.009 -2.239 -0.000) 3.751 3.849 ( 0.430 -2.433 0.000) 2.471 4.084 ( 1.453 0.659 0.000) 1.596 5.086 ( -0.398 -6.013 0.000) 6.026 5.715 ( -2.744 -2.519 -0.000) 3.725 5.977 ( 1.850 1.293 0.000) 2.257 6.009 ( -0.605 -2.398 0.000) 2.473 6.176 ( 3.088 2.541 0.000) 3.999 6.383 ( -0.280 0.978 -0.000) 1.017 6.844 ( -0.429 0.725 -0.000) 0.842 6.865 ( -1.775 -2.232 0.000) 2.852 7.341 ( 0.690 0.797 -0.000) 1.054 8.242 ( 2.287 1.944 0.000) 3.002 8.488 ( -2.656 -0.305 -0.000) 2.673 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 3.496 10.557 -0.000) 11.121 1.714 ( 10.380 9.528 0.000) 14.090 1.783 ( 7.223 -0.249 0.000) 7.227 2.032 ( -3.608 1.346 -0.000) 3.851 2.076 ( -1.362 -6.413 0.000) 6.556 2.350 ( -9.641 4.533 -0.000) 10.654 2.575 ( -7.875 -5.855 -0.000) 9.813 2.778 ( 1.304 1.509 -0.000) 1.995 3.817 ( 1.326 -1.206 0.000) 1.792 4.211 ( 5.123 5.006 0.000) 7.163 5.036 ( 4.990 -3.045 0.000) 5.846 5.628 ( -2.037 -1.516 -0.000) 2.539 5.915 ( -1.404 -2.556 0.000) 2.916 6.065 ( 1.150 2.526 -0.000) 2.775 6.280 ( 3.586 1.196 0.000) 3.780 6.402 ( -0.228 1.064 -0.000) 1.088 6.746 ( -4.285 -3.747 -0.000) 5.692 6.826 ( -1.273 -0.766 -0.000) 1.486 7.399 ( 1.999 2.273 -0.000) 3.027 8.328 ( 2.819 0.997 0.000) 2.990 8.428 ( -3.088 0.567 -0.000) 3.140 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -2.357 1.449 -0.000) 2.767 1.739 ( -2.117 -3.956 0.000) 4.487 1.836 ( -0.412 -2.590 0.000) 2.623 1.923 ( -4.790 -0.815 -0.000) 4.859 2.026 ( -7.677 -0.042 -0.000) 7.677 2.338 ( -0.004 0.467 -0.000) 0.467 2.419 ( 1.651 5.719 -0.000) 5.952 2.806 ( 0.345 -2.047 0.000) 2.075 3.879 ( 3.982 1.100 0.000) 4.131 4.425 ( 4.128 5.625 -0.000) 6.977 5.132 ( 9.272 -3.252 0.000) 9.826 5.568 ( -1.422 -1.324 -0.000) 1.943 5.850 ( -2.926 0.588 -0.000) 2.985 6.143 ( 0.986 3.263 -0.000) 3.409 6.363 ( 2.803 0.729 0.000) 2.896 6.406 ( -0.983 0.444 -0.000) 1.078 6.562 ( -5.575 -3.993 -0.000) 6.858 6.778 ( -0.628 -1.641 0.000) 1.757 7.492 ( 1.929 2.377 -0.000) 3.061 8.348 ( -0.534 -0.772 0.000) 0.939 8.430 ( 0.316 1.834 -0.000) 1.861 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -2.528 2.528 -0.000) 3.575 1.598 ( -1.491 1.491 -0.000) 2.109 1.820 ( -1.051 1.051 -0.000) 1.486 1.855 ( 0.392 -0.392 0.000) 0.555 1.964 ( -3.848 3.848 -0.000) 5.442 2.300 ( -2.196 2.196 -0.000) 3.106 2.604 ( 1.505 -1.505 0.000) 2.128 2.739 ( 1.723 -1.723 0.000) 2.436 3.943 ( 1.749 -1.749 0.000) 2.473 4.533 ( -1.055 1.055 -0.000) 1.492 5.203 ( 7.836 -7.836 0.000) 11.081 5.534 ( 0.028 -0.028 0.000) 0.040 5.828 ( -3.416 3.416 -0.000) 4.831 6.206 ( -1.560 1.560 -0.000) 2.206 6.384 ( -0.354 0.354 -0.000) 0.500 6.419 ( -0.916 0.916 -0.000) 1.295 6.433 ( 0.362 -0.362 0.000) 0.512 6.754 ( 0.970 -0.970 0.000) 1.372 7.540 ( -0.282 0.282 -0.000) 0.399 8.331 ( -0.325 0.325 -0.000) 0.460 8.456 ( -0.147 0.147 -0.000) 0.208 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 0.000 12.059 6.348) 13.627 1.255 ( 0.000 13.450 -3.415) 13.876 1.810 ( 0.000 9.964 15.032) 18.034 1.990 ( -0.000 -5.237 2.853) 5.963 2.258 ( 0.000 2.333 -0.806) 2.469 2.509 ( 0.000 3.878 -6.133) 7.256 2.725 ( 0.000 1.312 -2.539) 2.858 2.814 ( -0.000 -1.983 0.888) 2.173 3.752 ( -0.000 -3.349 -2.157) 3.983 4.100 ( 0.000 3.409 0.854) 3.514 4.900 ( -0.000 -10.481 -1.589) 10.601 5.666 ( -0.000 -1.939 -2.012) 2.794 5.925 ( -0.000 -1.809 -0.903) 2.021 6.053 ( 0.000 1.969 3.237) 3.789 6.206 ( -0.000 0.652 1.387) 1.533 6.432 ( -0.000 0.816 2.859) 2.973 6.810 ( 0.000 -1.463 -3.284) 3.595 6.833 ( 0.000 0.099 -2.313) 2.315 7.389 ( -0.000 0.070 3.151) 3.152 8.270 ( 0.000 1.828 1.007) 2.087 8.507 ( 0.000 0.468 -0.957) 1.065 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -0.455 3.822 1.671) 4.196 1.498 ( 5.876 5.829 -4.876) 9.606 1.880 ( -0.998 0.759 5.788) 5.922 2.002 ( 4.448 2.686 9.600) 10.916 2.269 ( -9.074 3.487 -4.037) 10.526 2.528 ( -1.554 0.773 -2.875) 3.359 2.671 ( -6.655 -3.638 -0.055) 7.585 2.774 ( -0.916 0.849 0.450) 1.328 3.709 ( 3.283 -3.313 -1.060) 4.784 4.274 ( 3.357 10.095 1.669) 10.768 4.738 ( 5.626 -10.357 -3.519) 12.301 5.615 ( -1.298 -1.834 -0.304) 2.268 5.890 ( 0.441 -1.110 0.253) 1.221 6.130 ( 1.593 3.560 1.474) 4.169 6.242 ( 1.376 1.363 -0.709) 2.063 6.448 ( 0.029 0.922 2.753) 2.904 6.739 ( -2.527 -2.967 -1.288) 4.105 6.810 ( -1.323 -1.665 -1.810) 2.792 7.426 ( 1.121 2.366 0.651) 2.698 8.315 ( 1.005 1.381 0.148) 1.714 8.493 ( -1.979 0.519 -0.461) 2.097 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -0.865 -0.766 -2.431) 2.692 1.734 ( 4.764 4.979 -1.640) 7.083 1.838 ( -5.171 -0.979 3.009) 6.062 2.057 ( -4.587 1.590 -1.903) 5.215 2.195 ( -2.868 2.827 5.142) 6.532 2.420 ( -6.663 0.921 2.326) 7.118 2.497 ( -2.612 -2.537 -3.298) 4.912 2.733 ( -1.501 -2.520 0.799) 3.040 3.761 ( 6.622 -2.496 0.059) 7.077 4.547 ( 2.129 9.725 2.306) 10.219 4.707 ( 10.716 -10.285 -4.742) 15.592 5.549 ( -1.027 -2.114 0.244) 2.363 5.912 ( 0.143 2.154 -0.657) 2.256 6.232 ( 0.613 4.112 1.085) 4.296 6.311 ( 2.356 1.819 -2.032) 3.604 6.463 ( -0.685 0.785 2.457) 2.669 6.608 ( -4.208 -2.623 0.823) 5.026 6.727 ( -1.220 -3.397 -1.019) 3.750 7.509 ( 1.109 3.055 -0.865) 3.363 8.351 ( 0.258 0.772 -0.202) 0.839 8.465 ( -1.643 0.625 -0.690) 1.888 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -1.710 1.710 -4.524) 5.130 1.653 ( -0.983 0.983 -2.323) 2.707 1.922 ( -3.489 3.489 0.717) 4.986 2.051 ( -3.291 3.291 11.874) 12.753 2.122 ( -2.855 2.855 -2.494) 4.745 2.344 ( -1.167 1.167 -4.871) 5.143 2.514 ( 0.315 -0.315 0.143) 0.468 2.661 ( 0.846 -0.846 2.450) 2.726 3.811 ( 5.060 -5.060 0.361) 7.165 4.680 ( -4.317 4.317 3.361) 6.969 4.711 ( 12.211 -12.211 -5.875) 18.241 5.513 ( 0.559 -0.559 0.005) 0.790 5.943 ( -2.042 2.042 -0.723) 2.977 6.288 ( -1.939 1.939 -1.448) 3.101 6.399 ( -0.731 0.731 -1.076) 1.493 6.416 ( 0.409 -0.409 0.809) 0.995 6.536 ( -2.131 2.131 4.298) 5.250 6.671 ( 2.022 -2.022 -0.938) 3.009 7.556 ( -1.172 1.172 -1.372) 2.152 8.359 ( -0.732 0.732 0.027) 1.035 8.457 ( -0.516 0.516 -1.172) 1.381 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -0.000 -2.176 -3.601) 4.207 1.658 ( 0.000 2.563 1.175) 2.819 1.957 ( 0.000 1.220 1.392) 1.851 2.197 ( -0.000 0.189 1.025) 1.042 2.359 ( -0.000 0.802 4.358) 4.431 2.491 ( 0.000 0.514 -5.542) 5.565 2.546 ( -0.000 -3.771 -3.046) 4.848 2.825 ( -0.000 -2.958 2.324) 3.762 3.612 ( -0.000 -1.325 1.799) 2.234 4.346 ( -0.000 -9.545 -4.028) 10.360 4.566 ( 0.000 12.569 2.226) 12.765 5.616 ( -0.000 -0.914 1.093) 1.425 5.869 ( -0.000 -0.685 0.719) 0.994 6.170 ( 0.000 3.275 -1.934) 3.803 6.246 ( 0.000 1.039 -1.140) 1.543 6.518 ( -0.000 0.625 1.611) 1.728 6.689 ( -0.000 -1.609 -0.243) 1.628 6.773 ( -0.000 -1.833 0.666) 1.950 7.458 ( 0.000 2.478 -1.313) 2.804 8.326 ( 0.000 0.635 -0.741) 0.976 8.505 ( 0.000 -0.185 -0.479) 0.514 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 1.608 -1.705 -6.330) 6.749 1.641 ( -2.025 -3.966 -9.207) 10.228 2.002 ( -0.689 3.829 2.959) 4.888 2.131 ( -4.191 0.155 1.224) 4.369 2.252 ( -4.442 -5.757 -6.831) 9.977 2.478 ( 1.997 1.284 6.579) 6.995 2.560 ( 2.106 -1.585 -0.637) 2.712 2.730 ( -1.035 -4.117 2.246) 4.803 3.625 ( 3.219 -1.373 4.431) 5.646 4.218 ( 5.257 -8.289 -3.468) 10.410 4.839 ( -1.370 13.246 0.990) 13.353 5.567 ( -2.079 -1.324 2.130) 3.258 5.902 ( 2.982 0.984 0.239) 3.149 6.225 ( 0.552 -0.560 -3.953) 4.030 6.298 ( 1.610 3.591 -1.838) 4.343 6.509 ( -1.569 -1.200 -0.733) 2.107 6.655 ( -0.727 0.087 2.901) 2.992 6.717 ( -1.271 -1.715 2.674) 3.422 7.531 ( -0.014 4.137 -3.205) 5.233 8.344 ( 0.473 0.661 -1.871) 2.040 8.480 ( -1.325 -0.763 -0.842) 1.745 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.235 -0.235 -9.776) 9.782 1.505 ( 2.591 -2.591 -10.852) 11.454 2.076 ( -1.952 1.952 1.636) 3.209 2.093 ( 0.785 -0.785 -6.349) 6.445 2.118 ( -1.694 1.694 -0.170) 2.402 2.485 ( 0.078 -0.078 9.980) 9.980 2.624 ( -0.976 0.976 5.935) 6.093 2.638 ( 4.081 -4.081 -4.004) 7.024 3.649 ( 3.262 -3.262 4.795) 6.654 4.194 ( 6.827 -6.827 -2.885) 10.076 4.966 ( -7.702 7.702 0.532) 10.905 5.525 ( -0.312 0.312 2.456) 2.495 5.962 ( 0.372 -0.372 -0.245) 0.580 6.210 ( 2.861 -2.861 -4.146) 5.794 6.403 ( -1.241 1.241 -2.950) 3.433 6.421 ( -0.071 0.071 -0.863) 0.869 6.663 ( -0.405 0.405 4.280) 4.319 6.680 ( -1.143 1.143 3.090) 3.487 7.580 ( -2.643 2.643 -3.831) 5.352 8.361 ( -0.101 0.101 -2.108) 2.113 8.449 ( -0.164 0.164 -1.349) 1.369 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -7.418 7.611 -5.474) 11.955 1.426 ( -7.532 0.684 8.243) 11.187 1.990 ( 2.127 -0.520 3.068) 3.769 2.035 ( 0.856 -4.993 2.137) 5.498 2.111 ( 0.124 -2.440 -0.446) 2.484 2.526 ( 1.891 -0.101 4.575) 4.951 2.625 ( 3.771 -6.104 -0.136) 7.176 2.687 ( -2.273 0.199 -3.563) 4.231 3.765 ( -1.010 3.569 -2.552) 4.502 4.269 ( -7.696 6.967 3.879) 11.082 4.894 ( 5.538 1.473 -5.319) 7.819 5.573 ( 0.079 -1.592 -2.307) 2.804 5.920 ( 2.294 -0.662 0.864) 2.539 6.176 ( -1.930 1.568 4.109) 4.802 6.311 ( 1.872 3.199 1.405) 3.964 6.440 ( -2.494 -1.921 1.507) 3.490 6.697 ( 2.119 -2.461 -2.338) 4.002 6.746 ( 0.337 -1.075 -3.686) 3.854 7.470 ( 0.718 0.482 3.112) 3.230 8.339 ( -0.366 1.697 0.662) 1.858 8.433 ( -0.464 -2.093 0.555) 2.215 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -0.000 -7.741 -9.818) 12.503 1.275 ( -0.000 -10.621 -15.909) 19.129 1.830 ( -0.000 -16.272 -18.456) 24.605 2.124 ( 0.000 0.548 -3.328) 3.373 2.261 ( 0.000 4.881 4.742) 6.805 2.308 ( -0.000 -5.863 3.827) 7.002 2.641 ( -0.000 1.861 6.337) 6.605 2.791 ( -0.000 -1.619 4.596) 4.873 3.705 ( -0.000 -0.306 6.059) 6.067 4.102 ( 0.000 1.705 0.281) 1.728 5.112 ( 0.000 11.920 -1.509) 12.015 5.645 ( -0.000 1.284 3.666) 3.885 5.889 ( -0.000 -0.347 2.002) 2.032 6.081 ( -0.000 -4.906 -3.518) 6.037 6.303 ( 0.000 3.771 -4.152) 5.609 6.459 ( -0.000 -1.992 -2.251) 3.006 6.718 ( -0.000 -0.922 2.297) 2.475 6.788 ( -0.000 0.606 4.588) 4.627 7.548 ( 0.000 6.252 -6.220) 8.819 8.284 ( 0.000 -0.666 -3.307) 3.373 8.456 ( -0.000 -2.827 0.797) 2.937 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 2.849 -2.849 -17.725) 18.177 1.054 ( 5.374 -5.374 -18.501) 20.001 1.655 ( 12.743 -12.743 -21.146) 27.784 2.130 ( -0.466 0.466 1.293) 1.451 2.244 ( 5.115 -5.115 0.123) 7.234 2.321 ( -4.025 4.025 5.836) 8.152 2.688 ( -1.264 1.264 6.391) 6.636 2.744 ( 0.622 -0.622 5.880) 5.945 3.702 ( 0.959 -0.959 7.244) 7.370 4.134 ( -1.851 1.851 0.971) 2.792 5.250 ( -7.163 7.163 -3.510) 10.721 5.652 ( -2.255 2.255 5.819) 6.636 5.926 ( 1.830 -1.830 1.360) 2.923 5.983 ( 4.322 -4.322 -2.531) 6.615 6.377 ( -1.182 1.182 -4.502) 4.802 6.399 ( 0.036 -0.036 -1.270) 1.271 6.714 ( 0.987 -0.987 -0.471) 1.473 6.793 ( -0.795 0.795 5.364) 5.481 7.638 ( -5.724 5.724 -6.480) 10.369 8.285 ( 0.754 -0.754 -3.927) 4.069 8.400 ( 2.616 -2.616 0.385) 3.719 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.437 5.168 1.022) 5.286 1.562 ( 6.123 1.213 -0.497) 6.261 1.944 ( -1.001 -3.844 -2.663) 4.782 2.014 ( -2.001 -4.706 0.823) 5.180 2.162 ( 5.097 -3.206 -3.345) 6.888 2.469 ( -3.442 -3.577 0.444) 4.984 2.557 ( -2.727 -4.738 -1.656) 5.712 2.716 ( 0.769 -3.223 2.294) 4.030 3.779 ( 0.197 5.949 0.737) 5.998 4.441 ( 9.215 7.169 -5.505) 12.908 4.766 ( -7.612 6.534 6.819) 12.130 5.574 ( -0.145 -1.840 0.781) 2.004 5.882 ( -0.995 -0.908 -0.095) 1.351 6.213 ( 1.956 1.019 -2.689) 3.478 6.279 ( -1.172 3.628 0.329) 3.827 6.482 ( 1.613 -1.349 -1.786) 2.759 6.659 ( -1.735 -2.748 0.659) 3.316 6.734 ( -0.898 -2.134 2.520) 3.422 7.467 ( 0.493 1.460 -0.904) 1.786 8.343 ( 0.149 1.322 -0.189) 1.344 8.444 ( 0.541 -2.214 -0.035) 2.280 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -4.513 4.616 -7.000) 9.522 1.644 ( -3.662 -0.670 4.596) 5.915 1.823 ( 5.186 -3.741 0.079) 6.395 2.004 ( 3.878 -2.174 0.102) 4.447 2.139 ( 0.037 -3.925 1.777) 4.309 2.362 ( 1.842 -4.474 -6.755) 8.309 2.448 ( 0.493 -2.692 2.170) 3.493 2.650 ( 0.317 -3.077 3.364) 4.570 3.892 ( -1.850 5.500 -0.520) 5.826 4.710 ( 3.418 5.393 -6.503) 9.114 4.779 ( -7.795 8.451 7.428) 13.688 5.530 ( -0.698 -1.158 -0.188) 1.365 5.864 ( 2.461 -2.551 1.186) 3.738 6.232 ( 1.165 -1.379 0.438) 1.858 6.359 ( 0.985 3.731 0.079) 3.860 6.458 ( -1.196 -2.086 -0.241) 2.417 6.598 ( 0.990 -1.703 -4.446) 4.863 6.669 ( -1.337 -1.275 2.651) 3.231 7.511 ( 0.645 0.960 0.926) 1.482 8.362 ( -0.095 0.515 -0.781) 0.941 8.420 ( 0.422 -1.044 1.364) 1.768 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 0.000 -24.819) 24.819 0.482 ( 0.000 0.000 -24.819) 24.819 0.651 ( 0.000 0.000 -34.071) 34.071 2.158 ( -0.000 -0.000 0.678) 0.678 2.158 ( -0.000 -0.000 0.678) 0.678 2.533 ( -0.000 -0.000 4.524) 4.524 2.820 ( -0.000 -0.000 3.765) 3.765 2.820 ( -0.000 -0.000 3.765) 3.765 3.852 ( -0.000 -0.000 8.311) 8.311 4.161 ( 0.000 0.000 -3.639) 3.639 5.322 ( 0.000 0.000 -4.272) 4.272 5.862 ( -0.000 -0.000 0.067) 0.067 5.862 ( -0.000 -0.000 0.067) 0.067 5.904 ( -0.000 -0.000 8.644) 8.644 6.378 ( 0.000 0.000 -0.786) 0.786 6.378 ( 0.000 0.000 -0.786) 0.786 6.563 ( 0.000 0.000 -6.577) 6.577 6.894 ( -0.000 -0.000 3.083) 3.083 7.846 ( 0.000 0.000 -0.149) 0.149 8.194 ( 0.000 0.000 -2.783) 2.783 8.194 ( 0.000 0.000 -2.783) 2.783 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 8.580 8.580 -8.557) 14.848 1.283 ( 14.009 14.009 9.215) 21.850 1.818 ( 8.360 8.360 -9.623) 15.244 2.084 ( -3.951 -3.951 -0.140) 5.589 2.210 ( -4.198 -4.198 2.893) 6.605 2.340 ( 1.421 1.421 -7.182) 7.458 2.709 ( -5.245 -5.245 -0.669) 7.447 2.734 ( 0.276 0.276 2.681) 2.710 3.816 ( -0.357 -0.357 2.686) 2.733 4.134 ( 3.108 3.108 -0.414) 4.414 5.046 ( -2.089 -2.089 2.550) 3.903 5.643 ( -1.993 -1.993 2.248) 3.605 5.957 ( -1.677 -1.677 0.822) 2.511 6.054 ( 2.252 2.252 -3.148) 4.478 6.274 ( 1.658 1.658 -3.025) 3.827 6.389 ( 0.405 0.405 -0.504) 0.763 6.795 ( -2.849 -2.849 2.077) 4.532 6.809 ( 0.176 0.176 2.629) 2.641 7.404 ( 0.168 0.168 -4.010) 4.017 8.300 ( 2.112 2.112 -0.810) 3.095 8.435 ( -1.243 -1.243 0.426) 1.809 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 3.733 3.733 -5.400) 7.552 1.717 ( 6.392 6.392 10.784) 14.072 1.870 ( -5.429 -5.429 -1.929) 7.916 1.949 ( 0.585 0.585 -2.212) 2.361 2.070 ( -4.361 -4.361 0.709) 6.208 2.364 ( 1.045 1.045 -8.271) 8.402 2.440 ( -6.619 -6.619 -1.394) 9.465 2.786 ( 0.679 0.679 2.975) 3.126 3.847 ( 2.361 2.361 0.070) 3.340 4.341 ( 6.371 6.371 -2.729) 9.415 5.064 ( 2.601 2.601 6.075) 7.102 5.580 ( -1.328 -1.328 1.299) 2.283 5.874 ( -2.257 -2.257 -0.197) 3.198 6.129 ( 1.645 1.645 -3.359) 4.086 6.349 ( 1.857 1.857 -0.831) 2.755 6.402 ( 0.189 0.189 -0.469) 0.540 6.649 ( -4.342 -4.342 0.337) 6.150 6.784 ( -1.135 -1.135 2.091) 2.636 7.453 ( 1.906 1.906 -1.000) 2.875 8.381 ( 1.812 1.812 0.505) 2.612 8.381 ( -1.271 -1.271 -0.658) 1.915 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -0.085 -0.085 -8.891) 8.892 1.653 ( -4.977 -4.977 -1.564) 7.210 1.804 ( 0.289 0.289 2.010) 2.051 1.925 ( -1.460 -1.460 0.212) 2.075 1.938 ( -1.047 -1.047 -5.377) 5.577 2.290 ( -1.354 -1.354 -0.217) 1.927 2.497 ( 4.388 4.388 4.216) 7.502 2.738 ( -2.501 -2.501 5.323) 6.391 3.952 ( 1.904 1.904 -0.989) 2.869 4.557 ( 3.531 3.531 -6.419) 8.132 5.180 ( 2.209 2.209 8.108) 8.689 5.533 ( -0.886 -0.886 0.804) 1.488 5.799 ( -1.203 -1.203 0.059) 1.702 6.182 ( 0.861 0.861 -1.000) 1.576 6.405 ( 0.800 0.800 -0.317) 1.175 6.413 ( 0.646 0.646 -1.733) 1.959 6.486 ( -3.295 -3.295 -2.267) 5.182 6.745 ( -0.614 -0.614 2.510) 2.656 7.521 ( 1.113 1.113 0.254) 1.595 8.344 ( -0.516 -0.516 -1.042) 1.272 8.433 ( 0.731 0.731 1.279) 1.644 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 18.447 -0.000) 18.447 0.976 ( 0.000 21.914 -0.000) 21.914 1.261 ( 0.000 25.675 -0.000) 25.675 2.067 ( -0.000 -4.890 0.000) 4.890 2.324 ( -0.000 -3.284 0.000) 3.284 2.441 ( 0.000 3.542 -0.000) 3.542 2.800 ( -0.000 -2.540 0.000) 2.540 2.823 ( -0.000 -1.291 0.000) 1.291 3.839 ( -0.000 -2.772 0.000) 2.772 4.071 ( -0.000 -0.436 0.000) 0.436 5.090 ( -0.000 -7.914 0.000) 7.914 5.750 ( -0.000 -3.152 0.000) 3.152 5.952 ( 0.000 3.021 -0.000) 3.021 6.013 ( -0.000 -3.988 0.000) 3.988 6.143 ( 0.000 3.222 -0.000) 3.222 6.388 ( 0.000 0.653 -0.000) 0.653 6.849 ( 0.000 1.153 -0.000) 1.153 6.883 ( -0.000 -1.916 0.000) 1.916 7.335 ( 0.000 0.502 -0.000) 0.502 8.217 ( 0.000 2.106 -0.000) 2.106 8.520 ( -0.000 -0.255 0.000) 0.255 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 2.284 13.689 -0.000) 13.879 1.488 ( 10.409 15.977 -0.000) 19.068 1.661 ( 4.710 4.421 0.000) 6.460 1.985 ( 2.451 -5.616 0.000) 6.127 2.209 ( -5.691 1.451 -0.000) 5.873 2.517 ( -6.288 6.372 -0.000) 8.953 2.704 ( -4.357 -4.304 -0.000) 6.124 2.776 ( -1.268 0.103 -0.000) 1.272 3.790 ( 1.400 -3.365 0.000) 3.644 4.125 ( 3.255 3.934 -0.000) 5.106 4.951 ( 3.266 -7.757 0.000) 8.417 5.669 ( -1.911 -2.304 0.000) 2.994 5.927 ( 0.038 -3.200 0.000) 3.201 6.042 ( 1.212 3.093 -0.000) 3.322 6.216 ( 2.375 1.671 0.000) 2.904 6.402 ( 0.118 0.863 -0.000) 0.871 6.814 ( -2.417 -2.903 0.000) 3.777 6.851 ( -1.117 -0.165 -0.000) 1.129 7.368 ( 1.144 1.930 -0.000) 2.243 8.280 ( 1.875 1.824 0.000) 2.615 8.489 ( -2.663 0.314 -0.000) 2.682 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -1.030 4.932 -0.000) 5.039 1.699 ( 3.919 -2.138 0.000) 4.465 1.828 ( 1.752 -0.243 0.000) 1.769 2.027 ( 5.422 3.633 0.000) 6.527 2.113 ( -9.302 2.454 -0.000) 9.621 2.382 ( -9.338 -1.280 -0.000) 9.425 2.524 ( -7.371 1.180 -0.000) 7.465 2.787 ( 1.193 -1.306 0.000) 1.768 3.796 ( 4.248 -1.126 0.000) 4.395 4.337 ( 4.503 7.925 -0.000) 9.115 4.938 ( 9.649 -7.083 0.000) 11.969 5.594 ( -1.279 -2.137 0.000) 2.490 5.890 ( -0.844 0.288 -0.000) 0.891 6.128 ( 0.646 3.914 -0.000) 3.967 6.301 ( 3.102 1.285 0.000) 3.358 6.420 ( -0.226 0.695 -0.000) 0.731 6.671 ( -5.036 -3.736 -0.000) 6.270 6.799 ( -1.458 -2.176 0.000) 2.619 7.452 ( 1.959 3.021 -0.000) 3.600 8.340 ( 1.247 0.472 0.000) 1.333 8.451 ( -2.220 1.328 -0.000) 2.586 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -3.498 3.436 -0.000) 4.903 1.679 ( -5.231 -1.763 -0.000) 5.520 1.823 ( 0.586 0.828 -0.000) 1.015 1.915 ( -6.514 0.175 -0.000) 6.516 2.060 ( -5.348 3.809 -0.000) 6.566 2.368 ( -3.640 2.293 -0.000) 4.302 2.508 ( 5.187 2.569 0.000) 5.788 2.728 ( 0.345 -5.624 0.000) 5.634 3.876 ( 4.862 -1.729 0.000) 5.161 4.538 ( 0.420 5.754 -0.000) 5.770 4.998 ( 11.978 -9.796 0.000) 15.473 5.538 ( -0.379 -1.489 0.000) 1.536 5.895 ( -2.624 3.204 -0.000) 4.142 6.222 ( -0.196 4.579 -0.000) 4.583 6.386 ( 2.420 1.641 0.000) 2.924 6.409 ( -1.559 -0.008 -0.000) 1.559 6.498 ( -4.963 -2.523 -0.000) 5.567 6.736 ( 0.624 -2.618 0.000) 2.692 7.536 ( 0.627 2.024 -0.000) 2.119 8.344 ( -0.788 0.309 -0.000) 0.846 8.457 ( -0.174 0.868 -0.000) 0.885 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 0.000 4.785 -7.643) 9.017 1.427 ( 0.000 6.441 5.450) 8.437 1.900 ( -0.000 0.911 5.734) 5.806 1.943 ( -0.000 2.791 12.137) 12.454 2.378 ( 0.000 6.665 -2.918) 7.276 2.524 ( 0.000 -1.068 -6.721) 6.805 2.745 ( -0.000 -3.380 -3.447) 4.827 2.785 ( -0.000 1.186 3.689) 3.875 3.674 ( -0.000 -4.406 -0.965) 4.510 4.240 ( 0.000 10.763 1.320) 10.844 4.680 ( -0.000 -11.699 -2.751) 12.018 5.630 ( -0.000 -1.808 -0.251) 1.826 5.883 ( -0.000 -1.981 0.890) 2.172 6.110 ( 0.000 3.804 0.387) 3.824 6.230 ( 0.000 1.831 -0.424) 1.879 6.447 ( -0.000 0.753 3.079) 3.170 6.764 ( -0.000 -2.789 -1.704) 3.268 6.824 ( -0.000 -1.533 -1.753) 2.329 7.414 ( 0.000 2.337 0.766) 2.459 8.305 ( 0.000 1.716 0.242) 1.732 8.514 ( 0.000 0.290 -0.619) 0.684 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -1.006 -0.705 -5.825) 5.953 1.632 ( 4.475 7.374 1.376) 8.735 1.905 ( -1.721 1.278 3.858) 4.413 2.077 ( 2.485 3.216 6.428) 7.605 2.304 ( -8.425 0.495 -2.683) 8.856 2.531 ( -1.895 -1.781 -2.482) 3.596 2.581 ( -6.186 -3.811 -1.974) 7.529 2.760 ( -0.818 -2.493 2.718) 3.778 3.638 ( 5.104 -3.841 0.399) 6.400 4.484 ( 4.902 -1.129 -3.076) 5.896 4.555 ( 3.279 3.834 0.649) 5.086 5.574 ( -1.406 -2.260 0.946) 2.824 5.885 ( 2.141 0.430 0.117) 2.187 6.212 ( 1.104 4.583 -0.232) 4.720 6.283 ( 0.613 2.654 -2.244) 3.529 6.467 ( 0.141 1.094 3.073) 3.265 6.677 ( -2.584 -3.153 -0.339) 4.091 6.755 ( -1.345 -3.727 -0.453) 3.989 7.489 ( 0.836 3.957 -0.868) 4.136 8.343 ( 0.418 1.474 -0.494) 1.610 8.501 ( -1.598 0.202 -0.656) 1.739 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -1.049 4.231 -8.277) 9.354 1.733 ( -5.436 -3.695 -5.731) 8.721 1.916 ( 2.012 7.741 4.347) 9.103 2.110 ( -0.155 2.767 -0.495) 2.815 2.194 ( -5.906 -2.129 5.030) 8.045 2.400 ( -3.158 -4.338 -4.409) 6.945 2.486 ( 0.626 2.258 4.033) 4.664 2.678 ( -1.720 -2.709 4.186) 5.275 3.689 ( 6.992 -4.732 0.695) 8.471 4.471 ( 11.421 -11.771 -4.594) 17.032 4.763 ( -3.985 10.548 1.347) 11.356 5.512 ( -0.440 -1.492 0.631) 1.679 5.952 ( 1.285 1.498 -0.144) 1.979 6.299 ( 0.520 1.646 -2.176) 2.777 6.363 ( 1.732 3.503 -1.307) 4.120 6.465 ( -2.364 -0.847 0.926) 2.677 6.583 ( -2.316 0.670 2.333) 3.355 6.653 ( -0.480 -3.750 0.796) 3.863 7.573 ( -0.538 3.342 -1.684) 3.781 8.372 ( -0.436 1.267 -0.740) 1.531 8.473 ( -1.195 0.166 -1.026) 1.584 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.000 -1.643 -7.796) 7.967 1.661 ( 0.000 -2.708 -8.055) 8.498 2.008 ( 0.000 4.037 3.028) 5.046 2.189 ( -0.000 -1.288 0.834) 1.535 2.326 ( -0.000 -4.171 1.280) 4.363 2.437 ( 0.000 -4.414 -12.490) 13.247 2.510 ( -0.000 -1.727 6.215) 6.451 2.745 ( -0.000 -4.202 4.882) 6.441 3.594 ( -0.000 -0.634 5.480) 5.517 4.165 ( -0.000 -7.317 -2.343) 7.683 4.854 ( 0.000 15.211 0.057) 15.211 5.595 ( -0.000 -1.083 2.176) 2.431 5.862 ( -0.000 -0.051 0.899) 0.901 6.223 ( 0.000 -0.177 -4.491) 4.495 6.280 ( 0.000 3.500 -1.679) 3.882 6.524 ( -0.000 -0.442 -0.229) 0.498 6.664 ( -0.000 -0.368 2.035) 2.068 6.730 ( -0.000 -2.085 2.809) 3.498 7.531 ( 0.000 4.799 -3.267) 5.806 8.339 ( 0.000 0.676 -2.174) 2.276 8.494 ( -0.000 -0.957 -0.743) 1.211 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 1.862 1.937 -13.956) 14.212 1.518 ( -2.967 -7.613 -13.621) 15.884 2.069 ( -0.025 0.619 -3.764) 3.815 2.116 ( -2.289 -1.302 0.951) 2.800 2.173 ( -2.493 -0.432 -0.501) 2.579 2.433 ( 6.908 -7.203 0.212) 9.983 2.533 ( 3.126 0.655 2.732) 4.203 2.655 ( -1.125 -3.473 6.863) 7.774 3.596 ( 1.980 -1.728 6.881) 7.366 4.101 ( 2.732 -3.312 0.583) 4.333 5.098 ( -5.190 12.777 -1.812) 13.909 5.549 ( -1.986 -0.440 3.039) 3.657 5.917 ( 3.843 0.376 0.556) 3.901 6.163 ( 1.322 -5.441 -4.186) 6.991 6.375 ( 1.465 3.567 -2.016) 4.352 6.471 ( -2.160 -2.288 -1.649) 3.552 6.670 ( -0.468 0.556 4.965) 5.018 6.705 ( -0.999 1.188 1.329) 2.044 7.626 ( -1.777 5.290 -3.959) 6.842 8.357 ( 0.371 0.686 -3.238) 3.331 8.457 ( -0.547 -1.553 -1.373) 2.144 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -3.334 3.334 6.996) 8.437 1.509 ( -7.379 7.379 -9.870) 14.364 1.913 ( 5.368 -5.368 2.183) 7.899 2.015 ( -0.650 0.650 4.751) 4.839 2.056 ( 2.511 -2.511 -0.394) 3.573 2.474 ( 6.579 -6.579 1.992) 9.515 2.505 ( 2.282 -2.282 4.368) 5.431 2.690 ( 0.880 -0.880 -6.042) 6.169 3.841 ( -3.698 3.698 -0.633) 5.268 4.426 ( -8.645 8.645 6.336) 13.771 4.921 ( -0.758 0.758 -8.176) 8.246 5.549 ( 0.769 -0.769 -1.784) 2.089 5.888 ( 2.340 -2.340 1.303) 3.556 6.199 ( -0.733 0.733 3.448) 3.601 6.367 ( -1.208 1.208 0.922) 1.942 6.415 ( -0.424 0.424 0.810) 1.007 6.644 ( 2.618 -2.618 -0.032) 3.702 6.723 ( 1.245 -1.245 -4.239) 4.590 7.482 ( -0.713 0.713 1.934) 2.181 8.370 ( -1.077 1.077 -0.576) 1.628 8.400 ( 0.928 -0.928 1.309) 1.853 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 -0.904 -20.447) 20.467 1.056 ( -0.000 -10.456 -19.423) 22.059 1.489 ( -0.000 -16.365 -26.651) 31.274 2.133 ( 0.000 0.484 0.300) 0.569 2.193 ( -0.000 -4.958 2.353) 5.488 2.364 ( 0.000 4.484 6.714) 8.074 2.690 ( -0.000 2.378 6.841) 7.242 2.747 ( -0.000 -2.475 6.404) 6.866 3.691 ( -0.000 -0.697 7.948) 7.978 4.156 ( 0.000 2.817 1.180) 3.054 5.328 ( 0.000 9.383 -5.031) 10.647 5.685 ( -0.000 2.710 6.371) 6.924 5.875 ( -0.000 -1.036 1.258) 1.630 5.955 ( -0.000 -7.148 -1.271) 7.261 6.371 ( 0.000 2.655 -3.106) 4.087 6.419 ( -0.000 -1.830 -1.460) 2.341 6.702 ( 0.000 -0.651 -2.981) 3.051 6.801 ( -0.000 0.619 5.613) 5.647 7.709 ( 0.000 9.666 -5.396) 11.070 8.273 ( 0.000 -0.386 -4.453) 4.469 8.368 ( -0.000 -6.179 -0.302) 6.187 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 0.530 2.910 -6.632) 7.262 1.635 ( 4.896 5.244 8.194) 10.891 1.813 ( -4.084 -7.011 -1.221) 8.205 1.976 ( -1.844 -1.363 -2.794) 3.615 2.089 ( 3.943 -4.082 -2.029) 6.027 2.373 ( -3.108 -4.746 -2.605) 6.243 2.468 ( -1.661 -3.656 -1.113) 4.167 2.661 ( -1.415 -2.624 5.863) 6.577 3.895 ( 1.457 5.219 -0.232) 5.424 4.593 ( 7.657 7.715 -8.303) 13.678 4.899 ( -3.517 6.379 9.623) 12.069 5.540 ( -0.307 -1.483 0.868) 1.745 5.848 ( -1.052 -2.500 -0.410) 2.743 6.212 ( 0.813 -0.717 -1.721) 2.034 6.358 ( -0.723 3.776 -0.084) 3.845 6.451 ( 1.755 -1.648 -1.008) 2.610 6.603 ( -1.357 -2.615 -2.391) 3.794 6.697 ( -1.387 -1.507 3.972) 4.469 7.497 ( 0.765 1.374 -0.500) 1.650 8.368 ( -0.527 1.023 -0.446) 1.234 8.407 ( 0.887 -1.322 0.338) 1.628 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -4.069 4.069 -10.209) 11.719 1.632 ( -0.233 0.233 -0.177) 0.375 1.769 ( 1.802 -1.802 3.946) 4.697 1.936 ( 3.761 -3.761 0.886) 5.393 2.080 ( 2.274 -2.274 -3.164) 4.511 2.309 ( 0.906 -0.906 -4.836) 5.003 2.411 ( 0.722 -0.722 6.973) 7.047 2.607 ( 1.083 -1.083 4.072) 4.351 3.969 ( -2.039 2.039 -0.580) 2.942 4.769 ( -0.491 0.491 -10.771) 10.794 4.937 ( -6.156 6.156 11.290) 14.257 5.514 ( 0.317 -0.317 0.285) 0.531 5.808 ( 2.309 -2.309 0.631) 3.325 6.205 ( 1.061 -1.061 0.169) 1.509 6.410 ( -0.707 0.707 -0.227) 1.026 6.431 ( -0.029 0.029 0.036) 0.055 6.567 ( 1.215 -1.215 -6.184) 6.418 6.662 ( -0.307 0.307 4.583) 4.603 7.523 ( -0.212 0.212 0.495) 0.579 8.367 ( -0.109 0.109 -1.698) 1.705 8.409 ( 0.272 -0.272 2.001) 2.038 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 0.000 13.911 -0.000) 13.911 1.373 ( 0.000 18.026 -0.000) 18.026 1.612 ( 0.000 7.831 -0.000) 7.831 1.960 ( -0.000 -5.374 0.000) 5.374 2.266 ( 0.000 2.117 -0.000) 2.117 2.581 ( 0.000 7.358 -0.000) 7.358 2.741 ( -0.000 -3.353 0.000) 3.353 2.801 ( -0.000 -0.832 0.000) 0.832 3.773 ( -0.000 -3.961 0.000) 3.961 4.092 ( 0.000 3.270 -0.000) 3.270 4.917 ( -0.000 -9.597 0.000) 9.597 5.692 ( -0.000 -2.854 0.000) 2.854 5.924 ( -0.000 -3.673 0.000) 3.673 6.027 ( 0.000 3.669 -0.000) 3.669 6.193 ( 0.000 2.079 -0.000) 2.079 6.401 ( 0.000 0.621 -0.000) 0.621 6.838 ( -0.000 -2.605 0.000) 2.605 6.864 ( 0.000 0.082 -0.000) 0.082 7.356 ( 0.000 1.759 -0.000) 1.759 8.260 ( 0.000 2.215 -0.000) 2.215 8.518 ( 0.000 0.029 -0.000) 0.029 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 1.136 7.937 -0.000) 8.018 1.635 ( 1.957 -2.717 0.000) 3.349 1.750 ( 5.731 8.881 -0.000) 10.569 1.910 ( 3.279 0.007 0.000) 3.279 2.311 ( -8.490 5.719 -0.000) 10.236 2.574 ( -7.958 -2.212 -0.000) 8.260 2.646 ( -3.887 0.014 -0.000) 3.887 2.775 ( -0.456 -0.996 0.000) 1.095 3.719 ( 3.268 -3.855 0.000) 5.054 4.259 ( 3.038 9.953 -0.000) 10.406 4.775 ( 6.326 -10.121 0.000) 11.935 5.619 ( -1.239 -2.763 0.000) 3.029 5.884 ( 1.074 -0.969 0.000) 1.447 6.115 ( 0.565 4.371 -0.000) 4.408 6.253 ( 1.572 2.318 -0.000) 2.801 6.417 ( 0.371 0.590 -0.000) 0.697 6.751 ( -2.845 -3.428 0.000) 4.455 6.829 ( -1.372 -2.230 0.000) 2.618 7.419 ( 1.245 3.285 -0.000) 3.513 8.314 ( 1.084 1.676 -0.000) 1.996 8.498 ( -2.126 0.555 -0.000) 2.197 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -2.576 3.191 -0.000) 4.101 1.709 ( 2.490 3.022 -0.000) 3.916 1.836 ( -1.072 0.665 -0.000) 1.261 2.088 ( -7.295 0.885 -0.000) 7.348 2.127 ( -2.008 0.636 -0.000) 2.106 2.388 ( -3.615 2.321 -0.000) 4.296 2.547 ( -6.481 -0.040 -0.000) 6.481 2.715 ( 0.824 -5.796 0.000) 5.854 3.761 ( 6.485 -2.697 0.000) 7.024 4.524 ( 0.829 10.709 -0.000) 10.741 4.757 ( 11.818 -10.937 0.000) 16.103 5.547 ( -0.600 -2.387 0.000) 2.461 5.918 ( 0.474 2.003 -0.000) 2.058 6.220 ( 0.317 5.276 -0.000) 5.285 6.339 ( 1.959 2.541 -0.000) 3.209 6.430 ( -0.394 0.476 -0.000) 0.618 6.601 ( -4.961 -3.236 -0.000) 5.923 6.737 ( -0.861 -3.977 0.000) 4.069 7.518 ( 1.095 3.563 -0.000) 3.727 8.353 ( -0.017 0.971 -0.000) 0.971 8.473 ( -1.526 0.817 -0.000) 1.731 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -5.357 5.357 -0.000) 7.576 1.674 ( -2.193 2.193 -0.000) 3.101 1.893 ( -2.800 2.800 -0.000) 3.960 1.914 ( -3.075 3.075 -0.000) 4.349 2.149 ( -3.586 3.586 -0.000) 5.071 2.420 ( -3.106 3.106 -0.000) 4.393 2.511 ( 2.698 -2.698 0.000) 3.815 2.616 ( 4.022 -4.022 0.000) 5.689 3.809 ( 4.984 -4.984 0.000) 7.048 4.649 ( -5.379 5.379 -0.000) 7.607 4.770 ( 12.680 -12.680 0.000) 17.932 5.515 ( 0.813 -0.813 0.000) 1.149 5.948 ( -1.725 1.725 -0.000) 2.439 6.303 ( -2.797 2.797 -0.000) 3.956 6.406 ( 0.947 -0.947 0.000) 1.340 6.416 ( -1.360 1.360 -0.000) 1.924 6.486 ( -2.363 2.363 -0.000) 3.342 6.680 ( 2.660 -2.660 0.000) 3.761 7.570 ( -1.389 1.389 -0.000) 1.965 8.359 ( -1.067 1.067 -0.000) 1.508 8.468 ( -0.489 0.489 -0.000) 0.692 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 0.000 -0.599 -8.419) 8.440 1.584 ( 0.000 7.956 4.271) 9.030 1.921 ( -0.000 1.214 2.721) 2.980 2.041 ( -0.000 5.296 11.736) 12.876 2.416 ( 0.000 -2.746 -8.000) 8.458 2.538 ( 0.000 1.284 -1.815) 2.223 2.653 ( -0.000 -4.406 -2.724) 5.179 2.762 ( -0.000 -4.070 3.059) 5.091 3.584 ( -0.000 -4.598 1.091) 4.726 4.423 ( -0.000 -8.620 -3.731) 9.393 4.532 ( 0.000 12.680 1.528) 12.772 5.592 ( -0.000 -2.051 1.223) 2.388 5.857 ( -0.000 -0.631 0.565) 0.847 6.200 ( 0.000 5.060 -1.059) 5.169 6.278 ( 0.000 2.763 -2.228) 3.549 6.464 ( -0.000 1.158 3.330) 3.526 6.704 ( -0.000 -3.189 -0.666) 3.258 6.770 ( -0.000 -3.837 -0.317) 3.850 7.480 ( 0.000 4.256 -0.852) 4.340 8.338 ( 0.000 1.723 -0.535) 1.804 8.518 ( 0.000 0.033 -0.718) 0.719 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -0.844 4.020 -10.667) 11.431 1.764 ( 1.961 4.170 -3.150) 5.582 1.925 ( -1.972 1.963 4.860) 5.600 2.112 ( -0.436 0.811 1.133) 1.461 2.299 ( -4.236 -1.393 3.959) 5.963 2.412 ( -0.901 -7.398 -3.997) 8.457 2.559 ( -5.195 -1.495 1.336) 5.569 2.689 ( 1.215 -3.868 2.187) 4.607 3.557 ( 5.585 -4.317 2.516) 7.494 4.281 ( 7.196 -10.918 -2.804) 13.373 4.832 ( -2.741 15.617 -0.064) 15.856 5.532 ( -1.540 -1.794 1.399) 2.747 5.898 ( 3.556 0.685 0.229) 3.629 6.291 ( -0.089 1.844 -2.537) 3.138 6.334 ( 1.379 2.826 -2.328) 3.912 6.489 ( -0.347 0.746 2.678) 2.802 6.628 ( -2.146 -1.423 0.119) 2.577 6.675 ( -1.175 -3.429 1.615) 3.968 7.579 ( -0.087 5.044 -1.768) 5.345 8.375 ( 0.017 1.761 -1.281) 2.177 8.500 ( -1.281 -0.328 -0.997) 1.656 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -4.477 4.477 -13.505) 14.916 1.682 ( -0.166 0.166 -7.263) 7.267 2.041 ( -2.245 2.245 1.681) 3.592 2.143 ( 0.808 -0.808 -2.112) 2.401 2.151 ( -1.293 1.293 4.858) 5.191 2.337 ( 1.477 -1.477 0.651) 2.188 2.493 ( 1.391 -1.391 7.011) 7.281 2.648 ( 0.466 -0.466 2.696) 2.775 3.580 ( 5.942 -5.942 2.267) 8.704 4.250 ( 10.008 -10.008 -2.566) 14.384 4.968 ( -9.905 9.905 -0.526) 14.018 5.493 ( 0.286 -0.286 1.010) 1.088 5.960 ( 1.023 -1.023 0.389) 1.499 6.284 ( 2.349 -2.349 -3.622) 4.914 6.428 ( -0.750 0.750 0.297) 1.101 6.448 ( -1.097 1.097 -1.741) 2.332 6.588 ( 1.863 -1.863 3.245) 4.180 6.635 ( -3.317 3.317 1.648) 4.971 7.636 ( -2.834 2.834 -1.961) 4.462 8.397 ( -1.154 1.154 -1.523) 2.232 8.476 ( -0.329 0.329 -1.278) 1.360 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 0.000 1.271 -15.036) 15.089 1.559 ( 0.000 -7.219 -13.648) 15.440 2.073 ( 0.000 -0.292 -3.821) 3.832 2.157 ( -0.000 -0.116 3.999) 4.001 2.233 ( -0.000 -4.609 0.431) 4.629 2.288 ( -0.000 -8.862 -10.488) 13.731 2.509 ( -0.000 1.482 6.943) 7.099 2.668 ( -0.000 -3.917 7.911) 8.828 3.576 ( -0.000 -1.508 7.462) 7.612 4.076 ( -0.000 -1.620 2.160) 2.700 5.152 ( 0.000 14.779 -2.595) 15.005 5.579 ( -0.000 -0.373 3.073) 3.096 5.862 ( -0.000 -0.031 0.826) 0.827 6.153 ( -0.000 -6.340 -4.056) 7.526 6.359 ( 0.000 3.557 -1.814) 3.993 6.492 ( -0.000 -2.440 -1.143) 2.695 6.677 ( -0.000 0.404 4.820) 4.837 6.715 ( 0.000 1.682 0.414) 1.732 7.644 ( 0.000 6.541 -3.849) 7.589 8.352 ( 0.000 0.715 -3.679) 3.748 8.464 ( -0.000 -2.219 -1.418) 2.633 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -0.800 0.800 -18.651) 18.685 1.388 ( 2.877 -2.877 -16.261) 16.762 2.020 ( 3.587 -3.587 -14.910) 15.750 2.103 ( -0.288 0.288 1.499) 1.553 2.212 ( -2.101 2.101 5.344) 6.115 2.263 ( 8.283 -8.283 -3.308) 12.171 2.551 ( -0.251 0.251 7.200) 7.208 2.599 ( 1.434 -1.434 9.018) 9.243 3.558 ( 1.846 -1.846 7.846) 8.269 4.076 ( -0.104 0.104 4.830) 4.832 5.328 ( -9.592 9.592 -4.336) 14.241 5.553 ( -1.046 1.046 4.166) 4.421 5.906 ( 1.995 -1.995 0.857) 2.949 6.041 ( 5.469 -5.469 -3.562) 8.515 6.423 ( -0.002 0.002 -1.186) 1.186 6.433 ( 0.082 -0.082 -1.782) 1.786 6.674 ( -0.142 0.142 6.978) 6.980 6.749 ( -2.289 2.289 -2.554) 4.123 7.727 ( -4.402 4.402 -3.069) 6.941 8.367 ( -0.157 0.157 -4.431) 4.437 8.424 ( 1.516 -1.516 -2.458) 3.262 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 0.000 -22.332) 22.332 0.933 ( 0.000 0.000 -22.332) 22.332 1.289 ( 0.000 0.000 -32.895) 32.895 2.139 ( -0.000 -0.000 1.274) 1.274 2.139 ( -0.000 -0.000 1.274) 1.274 2.414 ( -0.000 -0.000 7.720) 7.720 2.716 ( -0.000 -0.000 7.000) 7.000 2.716 ( -0.000 -0.000 7.000) 7.000 3.684 ( -0.000 -0.000 9.062) 9.062 4.187 ( -0.000 -0.000 1.434) 1.434 5.437 ( 0.000 0.000 -7.664) 7.664 5.727 ( -0.000 -0.000 9.067) 9.067 5.859 ( -0.000 -0.000 0.235) 0.235 5.859 ( -0.000 -0.000 0.235) 0.235 6.398 ( 0.000 0.000 -1.262) 1.262 6.398 ( 0.000 0.000 -1.262) 1.262 6.695 ( 0.000 0.000 -6.712) 6.712 6.808 ( -0.000 -0.000 5.875) 5.875 7.848 ( 0.000 0.000 -0.015) 0.015 8.269 ( 0.000 0.000 -4.911) 4.911 8.269 ( 0.000 0.000 -4.911) 4.911 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 2.239 2.239 -7.957) 8.564 1.692 ( -4.791 -4.791 -2.794) 7.329 1.728 ( 3.216 3.216 6.547) 7.972 1.924 ( -3.018 -3.018 -0.282) 4.277 2.046 ( 0.558 0.558 -4.978) 5.040 2.314 ( -1.361 -1.361 -2.891) 3.473 2.419 ( -1.368 -1.368 4.253) 4.673 2.615 ( -1.739 -1.739 5.672) 6.182 3.969 ( 1.980 1.980 -0.559) 2.855 4.724 ( 4.903 4.903 -10.582) 12.651 4.986 ( 1.476 1.476 11.530) 11.717 5.518 ( -0.682 -0.682 0.631) 1.153 5.800 ( -1.569 -1.569 -0.241) 2.233 6.198 ( -0.375 -0.375 -0.581) 0.786 6.410 ( 0.731 0.731 -0.182) 1.050 6.430 ( 0.200 0.200 -0.249) 0.377 6.564 ( -1.069 -1.069 -5.294) 5.506 6.674 ( -0.865 -0.865 4.830) 4.983 7.518 ( 0.708 0.708 -0.007) 1.002 8.372 ( -0.398 -0.398 -1.813) 1.899 8.402 ( 0.461 0.461 1.890) 2.000 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 0.000 8.915 -0.000) 8.915 1.620 ( -0.000 -3.142 0.000) 3.142 1.678 ( 0.000 12.465 -0.000) 12.465 1.883 ( -0.000 -1.534 0.000) 1.534 2.404 ( 0.000 8.882 -0.000) 8.882 2.664 ( 0.000 0.094 -0.000) 0.094 2.666 ( -0.000 -4.333 0.000) 4.333 2.792 ( -0.000 -0.382 0.000) 0.382 3.683 ( -0.000 -5.092 0.000) 5.092 4.228 ( 0.000 10.828 -0.000) 10.828 4.709 ( -0.000 -11.477 0.000) 11.477 5.634 ( -0.000 -2.917 0.000) 2.917 5.869 ( -0.000 -1.776 0.000) 1.776 6.109 ( 0.000 4.667 -0.000) 4.667 6.238 ( 0.000 2.812 -0.000) 2.812 6.412 ( 0.000 0.522 -0.000) 0.522 6.779 ( -0.000 -3.298 0.000) 3.298 6.844 ( -0.000 -2.212 0.000) 2.212 7.406 ( 0.000 3.341 -0.000) 3.341 8.303 ( 0.000 2.081 -0.000) 2.081 8.521 ( 0.000 0.256 -0.000) 0.256 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -1.968 4.423 -0.000) 4.841 1.637 ( 3.801 3.568 0.000) 5.213 1.836 ( 0.692 2.095 -0.000) 2.206 2.001 ( 5.789 6.100 -0.000) 8.410 2.354 ( -12.464 -2.171 -0.000) 12.652 2.520 ( -6.512 -1.765 -0.000) 6.747 2.647 ( -0.747 -0.643 -0.000) 0.985 2.710 ( -2.048 -5.635 0.000) 5.996 3.635 ( 5.572 -4.675 0.000) 7.273 4.509 ( 0.793 12.850 -0.000) 12.875 4.557 ( 7.562 -9.742 0.000) 12.332 5.564 ( -1.080 -2.679 0.000) 2.889 5.883 ( 2.510 0.510 0.000) 2.561 6.213 ( 0.327 5.302 -0.000) 5.312 6.315 ( 0.538 3.837 -0.000) 3.874 6.427 ( 0.448 0.553 -0.000) 0.712 6.680 ( -2.868 -3.542 0.000) 4.557 6.762 ( -1.234 -4.530 0.000) 4.695 7.497 ( 0.851 4.557 -0.000) 4.636 8.348 ( 0.366 1.819 -0.000) 1.855 8.508 ( -1.653 0.346 -0.000) 1.689 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -2.290 7.889 -0.000) 8.214 1.777 ( -5.335 0.030 -0.000) 5.335 1.862 ( 1.992 5.813 -0.000) 6.145 2.072 ( -8.684 -1.772 -0.000) 8.863 2.164 ( 2.075 2.080 -0.000) 2.938 2.436 ( 1.151 1.064 0.000) 1.567 2.505 ( -4.041 -4.567 0.000) 6.099 2.592 ( -0.804 -4.542 0.000) 4.613 3.684 ( 7.423 -5.126 0.000) 9.021 4.518 ( 12.231 -12.505 0.000) 17.492 4.751 ( -4.865 11.615 -0.000) 12.592 5.506 ( -0.022 -1.652 0.000) 1.652 5.952 ( 1.524 1.171 0.000) 1.922 6.321 ( 0.447 4.092 -0.000) 4.116 6.382 ( 0.660 1.197 -0.000) 1.367 6.446 ( -0.833 1.199 -0.000) 1.460 6.561 ( -4.207 0.122 -0.000) 4.209 6.646 ( 0.423 -4.988 0.000) 5.006 7.590 ( -0.612 3.597 -0.000) 3.649 8.379 ( -0.807 1.614 -0.000) 1.804 8.483 ( -1.140 0.317 -0.000) 1.183 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.000 3.625 -12.175) 12.703 1.736 ( 0.000 6.487 -0.015) 6.487 1.942 ( -0.000 1.273 4.375) 4.557 2.115 ( -0.000 1.948 6.453) 6.741 2.341 ( -0.000 -4.323 -4.379) 6.153 2.453 ( -0.000 -7.678 0.264) 7.683 2.625 ( -0.000 -3.702 5.113) 6.313 2.647 ( -0.000 -3.902 -6.153) 7.286 3.497 ( -0.000 -3.991 4.234) 5.818 4.207 ( -0.000 -10.393 -1.811) 10.549 4.861 ( 0.000 17.525 -0.558) 17.533 5.554 ( -0.000 -1.598 1.819) 2.421 5.852 ( -0.000 0.022 0.241) 0.242 6.299 ( 0.000 4.252 -1.840) 4.633 6.313 ( 0.000 0.162 -3.561) 3.565 6.491 ( -0.000 1.067 3.319) 3.487 6.653 ( -0.000 -1.803 -0.300) 1.828 6.687 ( -0.000 -3.250 1.538) 3.596 7.579 ( 0.000 5.680 -1.774) 5.950 8.374 ( 0.000 1.909 -1.432) 2.387 8.514 ( 0.000 -0.506 -1.042) 1.158 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.502 6.382 -14.576) 15.920 1.745 ( -3.590 -4.240 -9.866) 11.323 2.020 ( 1.543 5.580 4.889) 7.578 2.123 ( 0.341 0.383 0.250) 0.570 2.219 ( -2.770 -5.950 -0.244) 6.568 2.314 ( 0.705 -2.252 5.242) 5.749 2.487 ( -0.748 -4.681 6.880) 8.355 2.627 ( 1.705 -2.918 -4.429) 5.571 3.474 ( 4.243 -3.936 5.391) 7.910 4.092 ( 5.708 -7.902 0.342) 9.754 5.136 ( -6.379 14.781 -1.767) 16.195 5.505 ( -1.561 -0.914 1.522) 2.364 5.907 ( 3.919 0.082 0.469) 3.948 6.245 ( 1.152 -5.545 -4.241) 7.076 6.402 ( 1.736 3.125 -0.979) 3.706 6.483 ( -0.919 -1.122 0.927) 1.722 6.575 ( -0.420 -3.076 3.890) 4.977 6.700 ( -2.739 4.641 -0.243) 5.394 7.680 ( -1.578 4.966 -1.818) 5.519 8.411 ( -0.269 1.826 -2.194) 2.867 8.488 ( -0.762 -0.781 -1.545) 1.892 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.000 2.489 -18.944) 19.107 1.404 ( 0.000 -7.257 -16.918) 18.409 1.974 ( 0.000 -6.966 -22.273) 23.337 2.139 ( -0.000 -3.326 -2.240) 4.011 2.141 ( -0.000 -2.661 3.244) 4.195 2.234 ( -0.000 1.846 6.364) 6.626 2.545 ( -0.000 1.684 8.077) 8.251 2.595 ( -0.000 -3.013 9.154) 9.637 3.537 ( -0.000 -1.959 8.201) 8.431 4.081 ( -0.000 1.219 6.442) 6.556 5.429 ( 0.000 12.873 -5.016) 13.816 5.580 ( -0.000 0.329 3.999) 4.013 5.858 ( -0.000 -0.356 0.602) 0.700 5.991 ( -0.000 -9.351 -2.568) 9.697 6.409 ( 0.000 1.488 -1.293) 1.971 6.444 ( -0.000 -2.048 -1.215) 2.381 6.676 ( -0.000 -0.015 7.340) 7.340 6.774 ( 0.000 3.018 -3.867) 4.905 7.775 ( 0.000 6.081 -2.001) 6.402 8.365 ( 0.000 0.509 -4.917) 4.943 8.409 ( -0.000 -3.043 -3.370) 4.540 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 0.000 7.208 -0.000) 7.208 1.591 ( 0.000 1.381 -0.000) 1.381 1.826 ( 0.000 2.624 -0.000) 2.624 1.939 ( 0.000 6.480 -0.000) 6.480 2.543 ( 0.000 3.939 -0.000) 3.939 2.570 ( -0.000 -5.350 0.000) 5.350 2.600 ( -0.000 -5.830 0.000) 5.830 2.754 ( -0.000 -3.340 0.000) 3.340 3.573 ( -0.000 -5.934 0.000) 5.934 4.469 ( -0.000 -12.539 0.000) 12.539 4.510 ( 0.000 16.972 -0.000) 16.972 5.579 ( -0.000 -2.614 0.000) 2.614 5.850 ( -0.000 -0.259 0.000) 0.259 6.209 ( 0.000 5.328 -0.000) 5.328 6.311 ( 0.000 4.386 -0.000) 4.386 6.422 ( 0.000 0.479 -0.000) 0.479 6.709 ( -0.000 -3.628 0.000) 3.628 6.775 ( -0.000 -4.639 0.000) 4.639 7.488 ( 0.000 4.890 -0.000) 4.890 8.344 ( 0.000 2.128 -0.000) 2.128 8.526 ( 0.000 0.150 -0.000) 0.150 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -3.228 7.616 -0.000) 8.272 1.761 ( 4.311 8.210 -0.000) 9.272 1.861 ( 0.239 0.367 -0.000) 0.438 2.092 ( 3.908 2.964 0.000) 4.904 2.264 ( -10.760 -5.765 -0.000) 12.207 2.464 ( -2.095 -4.869 0.000) 5.301 2.547 ( 0.811 -9.053 0.000) 9.089 2.656 ( -5.392 0.687 -0.000) 5.436 3.533 ( 6.994 -5.615 0.000) 8.969 4.310 ( 8.092 -12.056 0.000) 14.519 4.834 ( -3.213 16.615 -0.000) 16.923 5.518 ( -1.137 -1.872 0.000) 2.190 5.895 ( 3.566 0.585 0.000) 3.614 6.312 ( 0.218 4.049 -0.000) 4.055 6.378 ( -0.025 1.522 -0.000) 1.522 6.442 ( 0.802 0.798 0.000) 1.131 6.631 ( -2.613 -0.612 -0.000) 2.683 6.659 ( -1.140 -5.129 0.000) 5.254 7.596 ( -0.093 5.271 -0.000) 5.271 8.388 ( -0.136 2.197 -0.000) 2.201 8.510 ( -1.328 -0.103 -0.000) 1.332 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -6.498 6.498 -0.000) 9.189 1.757 ( -1.659 1.659 -0.000) 2.346 2.019 ( -2.192 2.192 -0.000) 3.100 2.022 ( -2.034 2.034 -0.000) 2.877 2.175 ( 1.604 -1.604 0.000) 2.269 2.386 ( 4.687 -4.687 0.000) 6.628 2.410 ( 2.576 -2.576 0.000) 3.642 2.595 ( -3.177 3.177 -0.000) 4.493 3.560 ( 7.171 -7.171 0.000) 10.142 4.277 ( 11.354 -11.354 0.000) 16.057 4.975 ( -10.681 10.681 -0.000) 15.106 5.484 ( 0.522 -0.522 0.000) 0.738 5.954 ( 1.163 -1.163 0.000) 1.645 6.329 ( 2.096 -2.096 0.000) 2.965 6.416 ( -1.560 1.560 -0.000) 2.206 6.466 ( -0.590 0.590 -0.000) 0.835 6.555 ( 3.337 -3.337 0.000) 4.720 6.619 ( -4.559 4.559 -0.000) 6.448 7.654 ( -2.819 2.819 -0.000) 3.987 8.413 ( -1.565 1.565 -0.000) 2.213 8.489 ( -0.461 0.461 -0.000) 0.653 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.000 5.032 -15.479) 16.276 1.777 ( 0.000 -2.574 -8.807) 9.176 2.006 ( 0.000 4.704 7.085) 8.504 2.126 ( -0.000 -0.180 2.432) 2.439 2.231 ( -0.000 -6.937 -3.037) 7.573 2.332 ( -0.000 -3.240 6.139) 6.942 2.485 ( -0.000 -6.453 6.802) 9.376 2.608 ( 0.000 -3.274 -10.226) 10.737 3.429 ( -0.000 -2.914 7.373) 7.928 4.034 ( -0.000 -6.810 1.929) 7.078 5.200 ( 0.000 16.537 -2.150) 16.676 5.532 ( -0.000 -0.543 1.785) 1.866 5.853 ( -0.000 -0.060 0.281) 0.288 6.236 ( -0.000 -7.060 -4.578) 8.414 6.381 ( 0.000 3.166 -0.679) 3.238 6.490 ( -0.000 -0.875 2.069) 2.247 6.583 ( -0.000 -3.707 3.425) 5.047 6.729 ( 0.000 5.369 -0.960) 5.454 7.696 ( 0.000 5.856 -1.682) 6.093 8.413 ( 0.000 1.926 -2.419) 3.092 8.497 ( -0.000 -1.129 -1.713) 2.052 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -0.736 0.736 -15.783) 15.817 1.658 ( 1.115 -1.115 -11.713) 11.818 2.073 ( 0.261 -0.261 1.795) 1.832 2.130 ( 0.015 -0.015 2.902) 2.902 2.132 ( 2.140 -2.140 1.302) 3.294 2.299 ( -0.780 0.780 4.355) 4.492 2.425 ( 1.359 -1.359 8.474) 8.689 2.559 ( 3.576 -3.576 -10.378) 11.544 3.407 ( 2.657 -2.657 7.741) 8.605 3.976 ( 3.709 -3.709 4.718) 7.055 5.401 ( -11.131 11.131 -2.997) 16.025 5.497 ( -0.424 0.424 1.793) 1.891 5.892 ( 1.903 -1.903 0.561) 2.749 6.117 ( 6.041 -6.041 -4.173) 9.508 6.441 ( 0.001 -0.001 -0.690) 0.690 6.455 ( 0.482 -0.482 -0.660) 0.949 6.541 ( 0.593 -0.593 6.523) 6.577 6.793 ( -3.918 3.918 -1.813) 5.830 7.764 ( -3.204 3.204 -1.069) 4.656 8.441 ( -0.896 0.896 -2.983) 3.241 8.474 ( 0.425 -0.425 -2.333) 2.409 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 0.000 0.000 -18.563) 18.563 1.323 ( 0.000 0.000 -18.563) 18.563 1.892 ( 0.000 0.000 -30.275) 30.275 2.110 ( -0.000 -0.000 1.790) 1.790 2.110 ( -0.000 -0.000 1.790) 1.790 2.256 ( -0.000 -0.000 8.326) 8.326 2.563 ( -0.000 -0.000 8.786) 8.786 2.563 ( -0.000 -0.000 8.786) 8.786 3.515 ( -0.000 -0.000 8.650) 8.650 4.097 ( -0.000 -0.000 7.934) 7.934 5.584 ( -0.000 -0.000 5.721) 5.721 5.602 ( 0.000 0.000 -9.383) 9.383 5.853 ( -0.000 -0.000 0.341) 0.341 5.853 ( -0.000 -0.000 0.341) 0.341 6.422 ( 0.000 0.000 -1.182) 1.182 6.422 ( 0.000 0.000 -1.182) 1.182 6.676 ( -0.000 -0.000 7.748) 7.748 6.807 ( 0.000 0.000 -4.989) 4.989 7.846 ( -0.000 -0.000 0.289) 0.289 8.370 ( 0.000 0.000 -5.406) 5.406 8.370 ( 0.000 0.000 -5.406) 5.406 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.000 9.034 -0.000) 9.034 1.679 ( 0.000 6.898 -0.000) 6.898 1.852 ( 0.000 0.421 -0.000) 0.421 2.049 ( 0.000 3.963 -0.000) 3.963 2.443 ( -0.000 -9.298 0.000) 9.298 2.458 ( -0.000 -5.821 0.000) 5.821 2.504 ( -0.000 -7.898 0.000) 7.898 2.726 ( 0.000 0.838 -0.000) 0.838 3.453 ( -0.000 -6.021 0.000) 6.021 4.225 ( -0.000 -11.765 0.000) 11.765 4.867 ( 0.000 18.494 -0.000) 18.494 5.535 ( -0.000 -1.673 0.000) 1.673 5.850 ( 0.000 0.075 -0.000) 0.075 6.311 ( 0.000 4.678 -0.000) 4.678 6.379 ( 0.000 0.703 -0.000) 0.703 6.432 ( 0.000 0.543 -0.000) 0.543 6.657 ( -0.000 -1.719 0.000) 1.719 6.673 ( -0.000 -3.885 0.000) 3.885 7.596 ( 0.000 5.886 -0.000) 5.886 8.388 ( 0.000 2.390 -0.000) 2.390 8.525 ( -0.000 -0.260 0.000) 0.260 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -2.199 6.444 -0.000) 6.809 1.844 ( -1.392 0.186 -0.000) 1.404 1.938 ( 4.820 7.321 -0.000) 8.765 2.120 ( 2.052 -0.181 0.000) 2.060 2.151 ( -6.335 -5.052 -0.000) 8.103 2.331 ( 1.252 -7.514 0.000) 7.618 2.389 ( 0.810 -5.668 0.000) 5.725 2.677 ( -4.712 1.124 -0.000) 4.845 3.418 ( 6.509 -5.868 0.000) 8.763 4.089 ( 7.168 -10.014 0.000) 12.315 5.154 ( -6.781 15.462 -0.000) 16.883 5.491 ( -1.296 -0.928 -0.000) 1.594 5.902 ( 3.778 -0.013 0.000) 3.778 6.298 ( 0.580 -5.480 0.000) 5.510 6.417 ( 1.780 2.896 -0.000) 3.399 6.448 ( 0.892 0.086 0.000) 0.896 6.545 ( -1.125 -5.087 0.000) 5.210 6.704 ( -3.417 5.695 -0.000) 6.641 7.697 ( -1.459 4.730 -0.000) 4.950 8.433 ( -0.486 2.287 -0.000) 2.338 8.505 ( -0.925 -0.427 -0.000) 1.019 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 0.000 1.794 -14.718) 14.827 1.687 ( 0.000 -5.047 -12.332) 13.324 2.065 ( -0.000 0.915 4.628) 4.718 2.110 ( -0.000 -4.267 -0.017) 4.267 2.126 ( -0.000 -0.211 3.823) 3.829 2.325 ( 0.000 2.428 1.009) 2.629 2.406 ( -0.000 -1.353 7.827) 7.943 2.519 ( 0.000 -5.312 -12.330) 13.426 3.378 ( -0.000 -2.205 8.490) 8.772 3.941 ( -0.000 -2.703 6.983) 7.488 5.480 ( 0.000 7.198 0.037) 7.198 5.559 ( 0.000 7.645 -1.680) 7.827 5.850 ( -0.000 -0.196 0.295) 0.354 6.053 ( -0.000 -10.894 -3.735) 11.516 6.426 ( 0.000 1.455 -0.587) 1.569 6.461 ( -0.000 -1.778 -0.459) 1.836 6.537 ( -0.000 -0.978 6.582) 6.655 6.835 ( 0.000 4.396 -2.282) 4.953 7.797 ( 0.000 3.979 -0.521) 4.013 8.446 ( 0.000 1.293 -3.250) 3.498 8.473 ( 0.000 -1.172 -2.846) 3.078 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 0.000 2.027 -0.000) 2.027 1.817 ( 0.000 5.114 -0.000) 5.114 1.871 ( 0.000 5.494 -0.000) 5.494 2.094 ( 0.000 0.758 -0.000) 0.758 2.260 ( -0.000 -8.455 0.000) 8.455 2.321 ( -0.000 -8.339 0.000) 8.339 2.352 ( -0.000 -4.339 0.000) 4.339 2.737 ( -0.000 -0.271 0.000) 0.271 3.343 ( -0.000 -4.864 0.000) 4.864 4.014 ( -0.000 -9.336 0.000) 9.336 5.223 ( 0.000 17.075 -0.000) 17.075 5.515 ( -0.000 -0.316 0.000) 0.316 5.850 ( -0.000 -0.106 0.000) 0.106 6.298 ( -0.000 -7.986 0.000) 7.986 6.387 ( 0.000 2.987 -0.000) 2.987 6.443 ( 0.000 0.583 -0.000) 0.583 6.558 ( -0.000 -5.007 0.000) 5.007 6.739 ( 0.000 6.240 -0.000) 6.240 7.712 ( 0.000 5.486 -0.000) 5.486 8.437 ( 0.000 2.413 -0.000) 2.413 8.516 ( -0.000 -0.662 0.000) 0.662 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 0.058 -0.058 0.000) 0.082 1.861 ( 1.359 -1.359 0.000) 1.922 2.047 ( 0.703 -0.703 0.000) 0.994 2.056 ( -0.519 0.519 -0.000) 0.734 2.104 ( 1.490 -1.490 0.000) 2.108 2.247 ( 0.281 -0.281 0.000) 0.397 2.330 ( 0.881 -0.881 0.000) 1.246 2.699 ( -1.140 1.140 -0.000) 1.613 3.313 ( 4.295 -4.295 0.000) 6.074 3.927 ( 5.953 -5.953 0.000) 8.419 5.431 ( -11.589 11.589 -0.000) 16.389 5.481 ( -0.281 0.281 -0.000) 0.398 5.887 ( 1.813 -1.813 0.000) 2.564 6.168 ( 6.213 -6.213 0.000) 8.786 6.449 ( 0.004 -0.004 0.000) 0.005 6.461 ( 0.526 -0.526 0.000) 0.744 6.464 ( 0.853 -0.853 0.000) 1.206 6.811 ( -4.358 4.358 -0.000) 6.164 7.773 ( -2.769 2.769 -0.000) 3.916 8.470 ( -1.178 1.178 -0.000) 1.666 8.498 ( 0.026 -0.026 0.000) 0.037 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.000 0.000 -13.270) 13.270 1.629 ( 0.000 0.000 -13.270) 13.270 2.069 ( -0.000 -0.000 2.581) 2.581 2.069 ( -0.000 -0.000 2.581) 2.581 2.119 ( -0.000 -0.000 5.524) 5.524 2.402 ( -0.000 -0.000 7.380) 7.380 2.402 ( -0.000 -0.000 7.380) 7.380 2.417 ( 0.000 0.000 -23.834) 23.834 3.353 ( -0.000 -0.000 8.482) 8.482 3.917 ( -0.000 -0.000 9.465) 9.465 5.510 ( -0.000 -0.000 2.237) 2.237 5.774 ( 0.000 0.000 -7.946) 7.946 5.847 ( -0.000 -0.000 0.242) 0.242 5.847 ( -0.000 -0.000 0.242) 0.242 6.440 ( 0.000 0.000 -0.665) 0.665 6.440 ( 0.000 0.000 -0.665) 0.665 6.530 ( -0.000 -0.000 7.010) 7.010 6.881 ( 0.000 0.000 -2.663) 2.663 7.839 ( -0.000 -0.000 0.348) 0.348 8.460 ( 0.000 0.000 -3.581) 3.581 8.460 ( 0.000 0.000 -3.581) 3.581 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -0.000 -1.551 0.000) 1.551 1.825 ( -0.000 -3.234 0.000) 3.234 1.992 ( 0.000 4.038 -0.000) 4.038 2.085 ( -0.000 -1.387 0.000) 1.387 2.101 ( -0.000 -6.856 0.000) 6.856 2.277 ( 0.000 2.868 -0.000) 2.868 2.310 ( 0.000 0.207 -0.000) 0.207 2.715 ( -0.000 -1.734 0.000) 1.734 3.266 ( -0.000 -2.805 0.000) 2.805 3.866 ( -0.000 -5.348 0.000) 5.348 5.475 ( 0.000 3.393 -0.000) 3.393 5.582 ( 0.000 12.014 -0.000) 12.014 5.847 ( -0.000 -0.171 0.000) 0.171 6.101 ( -0.000 -11.482 0.000) 11.482 6.430 ( 0.000 1.447 -0.000) 1.447 6.452 ( 0.000 0.250 -0.000) 0.250 6.477 ( -0.000 -2.986 0.000) 2.986 6.857 ( 0.000 4.758 -0.000) 4.758 7.801 ( 0.000 3.324 -0.000) 3.324 8.478 ( 0.000 1.613 -0.000) 1.613 8.502 ( -0.000 -0.618 0.000) 0.618 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.98e-04 5.98e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.000 0.000 -0.000) 0.000 1.779 ( 0.000 0.000 -0.000) 0.000 2.028 ( 0.000 0.000 -0.000) 0.000 2.028 ( 0.000 0.000 -0.000) 0.000 2.064 ( 0.000 0.000 -0.000) 0.000 2.323 ( 0.000 0.000 -0.000) 0.000 2.323 ( 0.000 0.000 -0.000) 0.000 2.691 ( 0.000 0.000 -0.000) 0.000 3.237 ( 0.000 0.000 -0.000) 0.000 3.812 ( 0.000 0.000 -0.000) 0.000 5.490 ( 0.000 0.000 -0.000) 0.000 5.845 ( 0.000 0.000 -0.000) 0.000 5.845 ( 0.000 0.000 -0.000) 0.000 5.861 ( 0.000 0.000 -0.000) 0.000 6.447 ( 0.000 0.000 -0.000) 0.000 6.447 ( 0.000 0.000 -0.000) 0.000 6.452 ( 0.000 0.000 -0.000) 0.000 6.906 ( 0.000 0.000 -0.000) 0.000 7.835 ( 0.000 0.000 -0.000) 0.000 8.495 ( 0.000 0.000 -0.000) 0.000 8.495 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17010 10.0 407.883 407.883 397.716 0.000 -0.000 0.000 3/17010 20.0 117.547 117.547 134.518 0.000 -0.000 0.000 3/17010 30.0 65.187 65.187 84.823 -0.000 -0.000 0.000 3/17010 40.0 45.526 45.526 63.741 -0.000 -0.000 0.000 3/17010 50.0 34.517 34.517 50.191 -0.000 -0.000 0.000 3/17010 60.0 27.446 27.446 40.731 -0.000 -0.000 0.000 3/17010 70.0 22.613 22.613 33.949 -0.000 -0.000 0.000 3/17010 80.0 19.160 19.160 28.966 -0.000 -0.000 0.000 3/17010 90.0 16.600 16.600 25.207 -0.000 -0.000 0.000 3/17010 100.0 14.640 14.640 22.296 -0.000 -0.000 0.000 3/17010 110.0 13.097 13.097 19.989 -0.000 -0.000 0.000 3/17010 120.0 11.854 11.854 18.119 -0.000 -0.000 0.000 3/17010 130.0 10.833 10.833 16.577 -0.000 -0.000 0.000 3/17010 140.0 9.978 9.978 15.284 -0.000 -0.000 0.000 3/17010 150.0 9.252 9.252 14.183 -0.000 -0.000 0.000 3/17010 160.0 8.628 8.628 13.236 -0.000 -0.000 0.000 3/17010 170.0 8.086 8.086 12.412 -0.000 -0.000 0.000 3/17010 180.0 7.610 7.610 11.687 -0.000 -0.000 0.000 3/17010 190.0 7.189 7.189 11.046 -0.000 -0.000 0.000 3/17010 200.0 6.813 6.813 10.473 -0.000 -0.000 0.000 3/17010 210.0 6.476 6.476 9.959 -0.000 -0.000 0.000 3/17010 220.0 6.172 6.172 9.495 -0.000 -0.000 0.000 3/17010 230.0 5.896 5.896 9.073 -0.000 -0.000 0.000 3/17010 240.0 5.644 5.644 8.689 -0.000 -0.000 0.000 3/17010 250.0 5.414 5.414 8.336 -0.000 -0.000 0.000 3/17010 260.0 5.202 5.202 8.012 -0.000 -0.000 0.000 3/17010 270.0 5.006 5.006 7.713 -0.000 -0.000 0.000 3/17010 280.0 4.825 4.825 7.436 -0.000 -0.000 0.000 3/17010 290.0 4.657 4.657 7.178 -0.000 -0.000 0.000 3/17010 300.0 4.500 4.500 6.939 -0.000 -0.000 0.000 3/17010 310.0 4.354 4.354 6.715 -0.000 -0.000 0.000 3/17010 320.0 4.217 4.217 6.505 -0.000 -0.000 0.000 3/17010 330.0 4.089 4.089 6.308 -0.000 -0.000 0.000 3/17010 340.0 3.968 3.968 6.123 -0.000 -0.000 0.000 3/17010 350.0 3.855 3.855 5.949 -0.000 -0.000 0.000 3/17010 360.0 3.747 3.747 5.785 -0.000 -0.000 0.000 3/17010 370.0 3.646 3.646 5.630 -0.000 -0.000 0.000 3/17010 380.0 3.550 3.550 5.482 -0.000 -0.000 0.000 3/17010 390.0 3.459 3.459 5.343 -0.000 -0.000 0.000 3/17010 400.0 3.373 3.373 5.211 -0.000 -0.000 0.000 3/17010 410.0 3.291 3.291 5.085 -0.000 -0.000 0.000 3/17010 420.0 3.213 3.213 4.965 -0.000 -0.000 0.000 3/17010 430.0 3.139 3.139 4.850 -0.000 -0.000 0.000 3/17010 440.0 3.068 3.068 4.741 -0.000 -0.000 0.000 3/17010 450.0 3.000 3.000 4.637 -0.000 -0.000 0.000 3/17010 460.0 2.935 2.935 4.537 -0.000 -0.000 0.000 3/17010 470.0 2.873 2.873 4.442 -0.000 -0.000 0.000 3/17010 480.0 2.813 2.813 4.350 -0.000 -0.000 0.000 3/17010 490.0 2.756 2.756 4.263 -0.000 -0.000 0.000 3/17010 500.0 2.702 2.702 4.178 -0.000 -0.000 0.000 3/17010 510.0 2.649 2.649 4.098 -0.000 -0.000 0.000 3/17010 520.0 2.598 2.598 4.020 -0.000 -0.000 0.000 3/17010 530.0 2.550 2.550 3.945 -0.000 -0.000 0.000 3/17010 540.0 2.503 2.503 3.873 -0.000 -0.000 0.000 3/17010 550.0 2.458 2.458 3.803 -0.000 -0.000 0.000 3/17010 560.0 2.414 2.414 3.736 -0.000 -0.000 0.000 3/17010 570.0 2.372 2.372 3.671 -0.000 -0.000 0.000 3/17010 580.0 2.332 2.332 3.609 -0.000 -0.000 0.000 3/17010 590.0 2.292 2.292 3.549 -0.000 -0.000 0.000 3/17010 600.0 2.255 2.255 3.490 -0.000 -0.000 0.000 3/17010 610.0 2.218 2.218 3.434 -0.000 -0.000 0.000 3/17010 620.0 2.182 2.182 3.379 -0.000 -0.000 0.000 3/17010 630.0 2.148 2.148 3.326 -0.000 -0.000 0.000 3/17010 640.0 2.115 2.115 3.275 -0.000 -0.000 0.000 3/17010 650.0 2.083 2.083 3.225 -0.000 -0.000 0.000 3/17010 660.0 2.051 2.051 3.177 -0.000 -0.000 0.000 3/17010 670.0 2.021 2.021 3.130 -0.000 -0.000 0.000 3/17010 680.0 1.992 1.992 3.085 -0.000 -0.000 0.000 3/17010 690.0 1.963 1.963 3.041 -0.000 -0.000 0.000 3/17010 700.0 1.935 1.935 2.998 -0.000 -0.000 0.000 3/17010 710.0 1.908 1.908 2.956 -0.000 -0.000 0.000 3/17010 720.0 1.882 1.882 2.916 -0.000 -0.000 0.000 3/17010 730.0 1.856 1.856 2.876 -0.000 -0.000 0.000 3/17010 740.0 1.831 1.831 2.838 -0.000 -0.000 0.000 3/17010 750.0 1.807 1.807 2.800 -0.000 -0.000 0.000 3/17010 760.0 1.784 1.784 2.764 -0.000 -0.000 0.000 3/17010 770.0 1.761 1.761 2.729 -0.000 -0.000 0.000 3/17010 780.0 1.738 1.738 2.694 -0.000 -0.000 0.000 3/17010 790.0 1.717 1.717 2.660 -0.000 -0.000 0.000 3/17010 800.0 1.695 1.695 2.628 -0.000 -0.000 0.000 3/17010 810.0 1.675 1.675 2.596 -0.000 -0.000 0.000 3/17010 820.0 1.654 1.654 2.564 -0.000 -0.000 0.000 3/17010 830.0 1.635 1.635 2.534 -0.000 -0.000 0.000 3/17010 840.0 1.615 1.615 2.504 -0.000 -0.000 0.000 3/17010 850.0 1.596 1.596 2.475 -0.000 -0.000 0.000 3/17010 860.0 1.578 1.578 2.447 -0.000 -0.000 0.000 3/17010 870.0 1.560 1.560 2.419 -0.000 -0.000 0.000 3/17010 880.0 1.543 1.543 2.392 -0.000 -0.000 0.000 3/17010 890.0 1.525 1.525 2.365 -0.000 -0.000 0.000 3/17010 900.0 1.509 1.509 2.339 -0.000 -0.000 0.000 3/17010 910.0 1.492 1.492 2.314 -0.000 -0.000 0.000 3/17010 920.0 1.476 1.476 2.289 -0.000 -0.000 0.000 3/17010 930.0 1.460 1.460 2.265 -0.000 -0.000 0.000 3/17010 940.0 1.445 1.445 2.241 -0.000 -0.000 0.000 3/17010 950.0 1.430 1.430 2.217 -0.000 -0.000 0.000 3/17010 960.0 1.415 1.415 2.195 -0.000 -0.000 0.000 3/17010 970.0 1.401 1.401 2.172 -0.000 -0.000 0.000 3/17010 980.0 1.386 1.386 2.150 -0.000 -0.000 0.000 3/17010 990.0 1.373 1.373 2.129 -0.000 -0.000 0.000 3/17010 1000.0 1.359 1.359 2.108 -0.000 -0.000 0.000 3/17010 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|