----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:15:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.146038400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.146038400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.536482730000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *3 Br 0.50000000000000 0.00000000000000 0.64680882920713 79.904 4 Br 0.00000000000000 0.50000000000000 0.35319117079287 79.904 *5 Pb 0.00000000000000 0.50000000000000 0.80547008643094 207.200 6 Pb 0.50000000000000 0.00000000000000 0.19452991356906 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.146038400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.146038400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.536482730000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 Br 0.50000000000000 0.00000000000000 0.64680882920713 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.35319117079287 79.904 > 4 *5 Pb 0.00000000000000 0.50000000000000 0.80547008643094 207.200 > 5 6 Pb 0.50000000000000 0.00000000000000 0.19452991356906 207.200 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.438115200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.438115200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.072965460000001 Atomic positions (fractional): *1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 2 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 2 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 2 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 2 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 2 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 2 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 2 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 2 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 2 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 2 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 2 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 2 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 2 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 2 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 2 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 2 *37 Br 0.16666666666667 0.00000000000000 0.32340441460356 79.904 > 3 38 Br 0.50000000000000 0.00000000000000 0.32340441460356 79.904 > 3 39 Br 0.83333333333333 0.00000000000000 0.32340441460356 79.904 > 3 40 Br 0.16666666666667 0.33333333333333 0.32340441460356 79.904 > 3 41 Br 0.50000000000000 0.33333333333333 0.32340441460356 79.904 > 3 42 Br 0.83333333333333 0.33333333333333 0.32340441460356 79.904 > 3 43 Br 0.16666666666667 0.66666666666667 0.32340441460356 79.904 > 3 44 Br 0.50000000000000 0.66666666666667 0.32340441460356 79.904 > 3 45 Br 0.83333333333333 0.66666666666667 0.32340441460356 79.904 > 3 46 Br 0.16666666666667 0.00000000000000 0.82340441460356 79.904 > 3 47 Br 0.50000000000000 0.00000000000000 0.82340441460356 79.904 > 3 48 Br 0.83333333333333 0.00000000000000 0.82340441460356 79.904 > 3 49 Br 0.16666666666667 0.33333333333333 0.82340441460356 79.904 > 3 50 Br 0.50000000000000 0.33333333333333 0.82340441460356 79.904 > 3 51 Br 0.83333333333333 0.33333333333333 0.82340441460356 79.904 > 3 52 Br 0.16666666666667 0.66666666666667 0.82340441460356 79.904 > 3 53 Br 0.50000000000000 0.66666666666667 0.82340441460356 79.904 > 3 54 Br 0.83333333333333 0.66666666666667 0.82340441460356 79.904 > 3 55 Br 0.00000000000000 0.16666666666667 0.17659558539644 79.904 > 4 56 Br 0.33333333333333 0.16666666666667 0.17659558539644 79.904 > 4 57 Br 0.66666666666667 0.16666666666667 0.17659558539644 79.904 > 4 58 Br 0.00000000000000 0.50000000000000 0.17659558539644 79.904 > 4 59 Br 0.33333333333333 0.50000000000000 0.17659558539644 79.904 > 4 60 Br 0.66666666666667 0.50000000000000 0.17659558539644 79.904 > 4 61 Br 0.00000000000000 0.83333333333333 0.17659558539644 79.904 > 4 62 Br 0.33333333333333 0.83333333333333 0.17659558539644 79.904 > 4 63 Br 0.66666666666667 0.83333333333333 0.17659558539644 79.904 > 4 64 Br 0.00000000000000 0.16666666666667 0.67659558539644 79.904 > 4 65 Br 0.33333333333333 0.16666666666667 0.67659558539644 79.904 > 4 66 Br 0.66666666666667 0.16666666666667 0.67659558539644 79.904 > 4 67 Br 0.00000000000000 0.50000000000000 0.67659558539644 79.904 > 4 68 Br 0.33333333333333 0.50000000000000 0.67659558539644 79.904 > 4 69 Br 0.66666666666667 0.50000000000000 0.67659558539644 79.904 > 4 70 Br 0.00000000000000 0.83333333333333 0.67659558539644 79.904 > 4 71 Br 0.33333333333333 0.83333333333333 0.67659558539644 79.904 > 4 72 Br 0.66666666666667 0.83333333333333 0.67659558539644 79.904 > 4 *73 Pb 0.00000000000000 0.16666666666667 0.40273504321547 207.200 > 5 74 Pb 0.33333333333333 0.16666666666667 0.40273504321547 207.200 > 5 75 Pb 0.66666666666667 0.16666666666667 0.40273504321547 207.200 > 5 76 Pb 0.00000000000000 0.50000000000000 0.40273504321547 207.200 > 5 77 Pb 0.33333333333333 0.50000000000000 0.40273504321547 207.200 > 5 78 Pb 0.66666666666667 0.50000000000000 0.40273504321547 207.200 > 5 79 Pb 0.00000000000000 0.83333333333333 0.40273504321547 207.200 > 5 80 Pb 0.33333333333333 0.83333333333333 0.40273504321547 207.200 > 5 81 Pb 0.66666666666667 0.83333333333333 0.40273504321547 207.200 > 5 82 Pb 0.00000000000000 0.16666666666667 0.90273504321547 207.200 > 5 83 Pb 0.33333333333333 0.16666666666667 0.90273504321547 207.200 > 5 84 Pb 0.66666666666667 0.16666666666667 0.90273504321547 207.200 > 5 85 Pb 0.00000000000000 0.50000000000000 0.90273504321547 207.200 > 5 86 Pb 0.33333333333333 0.50000000000000 0.90273504321547 207.200 > 5 87 Pb 0.66666666666667 0.50000000000000 0.90273504321547 207.200 > 5 88 Pb 0.00000000000000 0.83333333333333 0.90273504321547 207.200 > 5 89 Pb 0.33333333333333 0.83333333333333 0.90273504321547 207.200 > 5 90 Pb 0.66666666666667 0.83333333333333 0.90273504321547 207.200 > 5 91 Pb 0.16666666666667 0.00000000000000 0.09726495678453 207.200 > 6 92 Pb 0.50000000000000 0.00000000000000 0.09726495678453 207.200 > 6 93 Pb 0.83333333333333 0.00000000000000 0.09726495678453 207.200 > 6 94 Pb 0.16666666666667 0.33333333333333 0.09726495678453 207.200 > 6 95 Pb 0.50000000000000 0.33333333333333 0.09726495678453 207.200 > 6 96 Pb 0.83333333333333 0.33333333333333 0.09726495678453 207.200 > 6 97 Pb 0.16666666666667 0.66666666666667 0.09726495678453 207.200 > 6 98 Pb 0.50000000000000 0.66666666666667 0.09726495678453 207.200 > 6 99 Pb 0.83333333333333 0.66666666666667 0.09726495678453 207.200 > 6 100 Pb 0.16666666666667 0.00000000000000 0.59726495678453 207.200 > 6 101 Pb 0.50000000000000 0.00000000000000 0.59726495678453 207.200 > 6 102 Pb 0.83333333333333 0.00000000000000 0.59726495678453 207.200 > 6 103 Pb 0.16666666666667 0.33333333333333 0.59726495678453 207.200 > 6 104 Pb 0.50000000000000 0.33333333333333 0.59726495678453 207.200 > 6 105 Pb 0.83333333333333 0.33333333333333 0.59726495678453 207.200 > 6 106 Pb 0.16666666666667 0.66666666666667 0.59726495678453 207.200 > 6 107 Pb 0.50000000000000 0.66666666666667 0.59726495678453 207.200 > 6 108 Pb 0.83333333333333 0.66666666666667 0.59726495678453 207.200 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9283303 0.0000000 0.0000000 0.0000000 5.9283303 0.0000000 0.0000000 0.0000000 4.8599135 -------------------------- Born effective charges -------------------------- 1 F -1.8781295 0.0000000 0.0000000 0.0000000 -1.8781295 0.0000000 0.0000000 0.0000000 -2.2241183 2 F -1.8781295 0.0000000 0.0000000 0.0000000 -1.8781295 0.0000000 0.0000000 0.0000000 -2.2241183 3 Br -2.1044841 0.0000000 0.0000000 0.0000000 -2.1044841 0.0000000 0.0000000 0.0000000 -1.2234280 4 Br -2.1044841 0.0000000 0.0000000 0.0000000 -2.1044841 0.0000000 0.0000000 0.0000000 -1.2234280 5 Pb 3.9826136 0.0000000 0.0000000 0.0000000 3.9826136 0.0000000 0.0000000 0.0000000 3.4475463 6 Pb 3.9826136 0.0000000 0.0000000 0.0000000 3.9826136 0.0000000 0.0000000 0.0000000 3.4475463 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.199 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.225 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), 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 05:15:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.146038400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.146038400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.536482730000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Br 0.50000000000000 0.00000000000000 0.64680882920713 79.904 4 Br 0.00000000000000 0.50000000000000 0.35319117079287 79.904 5 Pb 0.00000000000000 0.50000000000000 0.80547008643094 207.200 6 Pb 0.50000000000000 0.00000000000000 0.19452991356906 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.438115200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.438115200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.072965460000001 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Br 0.16666666666667 0.00000000000000 0.32340441460356 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.32340441460356 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.32340441460356 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.32340441460356 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.32340441460356 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.32340441460356 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.32340441460356 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.32340441460356 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.32340441460356 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.82340441460356 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.82340441460356 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.82340441460356 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.82340441460356 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.82340441460356 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.82340441460356 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.82340441460356 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.82340441460356 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.82340441460356 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.17659558539644 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.17659558539644 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.17659558539644 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.17659558539644 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.17659558539644 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.17659558539644 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.17659558539644 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.17659558539644 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.17659558539644 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.67659558539644 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.67659558539644 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.67659558539644 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.67659558539644 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.67659558539644 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.67659558539644 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.67659558539644 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.67659558539644 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.67659558539644 79.904 > 55 73 Pb 0.00000000000000 0.16666666666667 0.40273504321547 207.200 > 73 74 Pb 0.33333333333333 0.16666666666667 0.40273504321547 207.200 > 73 75 Pb 0.66666666666667 0.16666666666667 0.40273504321547 207.200 > 73 76 Pb 0.00000000000000 0.50000000000000 0.40273504321547 207.200 > 73 77 Pb 0.33333333333333 0.50000000000000 0.40273504321547 207.200 > 73 78 Pb 0.66666666666667 0.50000000000000 0.40273504321547 207.200 > 73 79 Pb 0.00000000000000 0.83333333333333 0.40273504321547 207.200 > 73 80 Pb 0.33333333333333 0.83333333333333 0.40273504321547 207.200 > 73 81 Pb 0.66666666666667 0.83333333333333 0.40273504321547 207.200 > 73 82 Pb 0.00000000000000 0.16666666666667 0.90273504321547 207.200 > 73 83 Pb 0.33333333333333 0.16666666666667 0.90273504321547 207.200 > 73 84 Pb 0.66666666666667 0.16666666666667 0.90273504321547 207.200 > 73 85 Pb 0.00000000000000 0.50000000000000 0.90273504321547 207.200 > 73 86 Pb 0.33333333333333 0.50000000000000 0.90273504321547 207.200 > 73 87 Pb 0.66666666666667 0.50000000000000 0.90273504321547 207.200 > 73 88 Pb 0.00000000000000 0.83333333333333 0.90273504321547 207.200 > 73 89 Pb 0.33333333333333 0.83333333333333 0.90273504321547 207.200 > 73 90 Pb 0.66666666666667 0.83333333333333 0.90273504321547 207.200 > 73 91 Pb 0.16666666666667 0.00000000000000 0.09726495678453 207.200 > 91 92 Pb 0.50000000000000 0.00000000000000 0.09726495678453 207.200 > 91 93 Pb 0.83333333333333 0.00000000000000 0.09726495678453 207.200 > 91 94 Pb 0.16666666666667 0.33333333333333 0.09726495678453 207.200 > 91 95 Pb 0.50000000000000 0.33333333333333 0.09726495678453 207.200 > 91 96 Pb 0.83333333333333 0.33333333333333 0.09726495678453 207.200 > 91 97 Pb 0.16666666666667 0.66666666666667 0.09726495678453 207.200 > 91 98 Pb 0.50000000000000 0.66666666666667 0.09726495678453 207.200 > 91 99 Pb 0.83333333333333 0.66666666666667 0.09726495678453 207.200 > 91 100 Pb 0.16666666666667 0.00000000000000 0.59726495678453 207.200 > 91 101 Pb 0.50000000000000 0.00000000000000 0.59726495678453 207.200 > 91 102 Pb 0.83333333333333 0.00000000000000 0.59726495678453 207.200 > 91 103 Pb 0.16666666666667 0.33333333333333 0.59726495678453 207.200 > 91 104 Pb 0.50000000000000 0.33333333333333 0.59726495678453 207.200 > 91 105 Pb 0.83333333333333 0.33333333333333 0.59726495678453 207.200 > 91 106 Pb 0.16666666666667 0.66666666666667 0.59726495678453 207.200 > 91 107 Pb 0.50000000000000 0.66666666666667 0.59726495678453 207.200 > 91 108 Pb 0.83333333333333 0.66666666666667 0.59726495678453 207.200 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9283303 0.0000000 0.0000000 0.0000000 5.9283303 0.0000000 0.0000000 0.0000000 4.8599135 -------------------------- Born effective charges -------------------------- 1 F -1.8781295 0.0000000 0.0000000 0.0000000 -1.8781295 0.0000000 0.0000000 0.0000000 -2.2241183 2 F -1.8781295 0.0000000 0.0000000 0.0000000 -1.8781295 0.0000000 0.0000000 0.0000000 -2.2241183 3 Br -2.1044841 0.0000000 0.0000000 0.0000000 -2.1044841 0.0000000 0.0000000 0.0000000 -1.2234280 4 Br -2.1044841 0.0000000 0.0000000 0.0000000 -2.1044841 0.0000000 0.0000000 0.0000000 -1.2234280 5 Pb 3.9826136 0.0000000 0.0000000 0.0000000 3.9826136 0.0000000 0.0000000 0.0000000 3.4475463 6 Pb 3.9826136 0.0000000 0.0000000 0.0000000 3.9826136 0.0000000 0.0000000 0.0000000 3.4475463 ---------------------------------------------------------------------------- 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[ 37, 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[ 73, 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: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:15:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.146038400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.146038400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.536482730000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Br 0.50000000000000 0.00000000000000 0.64680882920713 79.904 4 Br 0.00000000000000 0.50000000000000 0.35319117079287 79.904 5 Pb 0.00000000000000 0.50000000000000 0.80547008643094 207.200 6 Pb 0.50000000000000 0.00000000000000 0.19452991356906 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.438115200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.438115200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.072965460000001 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Br 0.16666666666667 0.00000000000000 0.32340441460356 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.32340441460356 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.32340441460356 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.32340441460356 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.32340441460356 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.32340441460356 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.32340441460356 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.32340441460356 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.32340441460356 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.82340441460356 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.82340441460356 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.82340441460356 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.82340441460356 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.82340441460356 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.82340441460356 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.82340441460356 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.82340441460356 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.82340441460356 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.17659558539644 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.17659558539644 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.17659558539644 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.17659558539644 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.17659558539644 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.17659558539644 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.17659558539644 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.17659558539644 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.17659558539644 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.67659558539644 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.67659558539644 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.67659558539644 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.67659558539644 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.67659558539644 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.67659558539644 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.67659558539644 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.67659558539644 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.67659558539644 79.904 > 55 73 Pb 0.00000000000000 0.16666666666667 0.40273504321547 207.200 > 73 74 Pb 0.33333333333333 0.16666666666667 0.40273504321547 207.200 > 73 75 Pb 0.66666666666667 0.16666666666667 0.40273504321547 207.200 > 73 76 Pb 0.00000000000000 0.50000000000000 0.40273504321547 207.200 > 73 77 Pb 0.33333333333333 0.50000000000000 0.40273504321547 207.200 > 73 78 Pb 0.66666666666667 0.50000000000000 0.40273504321547 207.200 > 73 79 Pb 0.00000000000000 0.83333333333333 0.40273504321547 207.200 > 73 80 Pb 0.33333333333333 0.83333333333333 0.40273504321547 207.200 > 73 81 Pb 0.66666666666667 0.83333333333333 0.40273504321547 207.200 > 73 82 Pb 0.00000000000000 0.16666666666667 0.90273504321547 207.200 > 73 83 Pb 0.33333333333333 0.16666666666667 0.90273504321547 207.200 > 73 84 Pb 0.66666666666667 0.16666666666667 0.90273504321547 207.200 > 73 85 Pb 0.00000000000000 0.50000000000000 0.90273504321547 207.200 > 73 86 Pb 0.33333333333333 0.50000000000000 0.90273504321547 207.200 > 73 87 Pb 0.66666666666667 0.50000000000000 0.90273504321547 207.200 > 73 88 Pb 0.00000000000000 0.83333333333333 0.90273504321547 207.200 > 73 89 Pb 0.33333333333333 0.83333333333333 0.90273504321547 207.200 > 73 90 Pb 0.66666666666667 0.83333333333333 0.90273504321547 207.200 > 73 91 Pb 0.16666666666667 0.00000000000000 0.09726495678453 207.200 > 91 92 Pb 0.50000000000000 0.00000000000000 0.09726495678453 207.200 > 91 93 Pb 0.83333333333333 0.00000000000000 0.09726495678453 207.200 > 91 94 Pb 0.16666666666667 0.33333333333333 0.09726495678453 207.200 > 91 95 Pb 0.50000000000000 0.33333333333333 0.09726495678453 207.200 > 91 96 Pb 0.83333333333333 0.33333333333333 0.09726495678453 207.200 > 91 97 Pb 0.16666666666667 0.66666666666667 0.09726495678453 207.200 > 91 98 Pb 0.50000000000000 0.66666666666667 0.09726495678453 207.200 > 91 99 Pb 0.83333333333333 0.66666666666667 0.09726495678453 207.200 > 91 100 Pb 0.16666666666667 0.00000000000000 0.59726495678453 207.200 > 91 101 Pb 0.50000000000000 0.00000000000000 0.59726495678453 207.200 > 91 102 Pb 0.83333333333333 0.00000000000000 0.59726495678453 207.200 > 91 103 Pb 0.16666666666667 0.33333333333333 0.59726495678453 207.200 > 91 104 Pb 0.50000000000000 0.33333333333333 0.59726495678453 207.200 > 91 105 Pb 0.83333333333333 0.33333333333333 0.59726495678453 207.200 > 91 106 Pb 0.16666666666667 0.66666666666667 0.59726495678453 207.200 > 91 107 Pb 0.50000000000000 0.66666666666667 0.59726495678453 207.200 > 91 108 Pb 0.83333333333333 0.66666666666667 0.59726495678453 207.200 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9283303 0.0000000 0.0000000 0.0000000 5.9283303 0.0000000 0.0000000 0.0000000 4.8599135 -------------------------- Born effective charges -------------------------- 1 F -1.8781295 0.0000000 0.0000000 0.0000000 -1.8781295 0.0000000 0.0000000 0.0000000 -2.2241183 2 F -1.8781295 0.0000000 0.0000000 0.0000000 -1.8781295 0.0000000 0.0000000 0.0000000 -2.2241183 3 Br -2.1044841 0.0000000 0.0000000 0.0000000 -2.1044841 0.0000000 0.0000000 0.0000000 -1.2234280 4 Br -2.1044841 0.0000000 0.0000000 0.0000000 -2.1044841 0.0000000 0.0000000 0.0000000 -1.2234280 5 Pb 3.9826136 0.0000000 0.0000000 0.0000000 3.9826136 0.0000000 0.0000000 0.0000000 3.4475463 6 Pb 3.9826136 0.0000000 0.0000000 0.0000000 3.9826136 0.0000000 0.0000000 0.0000000 3.4475463 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 ... [ 12 12 7 ] 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: 0.82, Number of G-points: 305, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.287 ( -0.000 0.000 0.000) 0.000 1.779 ( -0.000 -0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 -0.000 -0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 4.686 ( -0.000 0.000 0.000) 0.000 4.686 ( -0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 -0.000) 0.000 6.761 ( -0.000 0.000 0.000) 0.000 6.761 ( 0.000 -0.000 0.000) 0.000 7.888 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 15.020 0.000 0.000) 15.020 0.391 ( 18.313 0.000 0.000) 18.313 0.613 ( 30.204 0.000 0.000) 30.204 1.292 ( 0.441 0.000 0.000) 0.441 1.397 ( 9.837 0.000 0.000) 9.837 1.845 ( 6.414 0.000 0.000) 6.414 2.006 ( 6.502 0.000 0.000) 6.502 2.685 ( -4.350 0.000 0.000) 4.350 2.875 ( 0.064 0.000 0.000) 0.064 2.887 ( 1.366 0.000 0.000) 1.366 3.303 ( -5.084 0.000 0.000) 5.084 3.505 ( 0.138 0.000 0.000) 0.138 4.734 ( 4.718 0.000 0.000) 4.718 6.523 ( -0.920 0.000 0.000) 0.920 6.734 ( -2.755 0.000 0.000) 2.755 6.760 ( -0.293 0.000 0.000) 0.293 7.073 ( -2.857 0.000 0.000) 2.857 7.804 ( -8.021 0.000 0.000) 8.021 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 11.768 0.000 0.000) 11.768 0.720 ( 14.213 0.000 0.000) 14.213 1.204 ( 28.213 0.000 0.000) 28.213 1.304 ( 0.760 0.000 0.000) 0.760 1.630 ( 12.415 0.000 0.000) 12.415 2.028 ( 11.470 0.000 0.000) 11.470 2.210 ( 13.644 0.000 0.000) 13.644 2.565 ( -7.222 0.000 0.000) 7.222 2.871 ( -0.558 0.000 0.000) 0.558 2.924 ( 2.167 0.000 0.000) 2.167 3.167 ( -8.087 0.000 0.000) 8.087 3.497 ( -0.930 0.000 0.000) 0.930 4.871 ( 8.718 0.000 0.000) 8.718 6.494 ( -1.914 0.000 0.000) 1.914 6.651 ( -5.412 0.000 0.000) 5.412 6.738 ( -2.283 0.000 0.000) 2.283 6.990 ( -5.295 0.000 0.000) 5.295 7.591 ( -12.337 0.000 0.000) 12.337 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 9.707 0.000 0.000) 9.707 0.962 ( 9.987 0.000 0.000) 9.987 1.321 ( 0.785 0.000 0.000) 0.785 1.712 ( 20.417 0.000 0.000) 20.417 1.874 ( 11.524 0.000 0.000) 11.524 2.285 ( 13.485 0.000 0.000) 13.485 2.424 ( -5.324 0.000 0.000) 5.324 2.521 ( 15.968 0.000 0.000) 15.968 2.860 ( 0.039 0.000 0.000) 0.039 2.968 ( 1.984 0.000 0.000) 1.984 2.989 ( -9.436 0.000 0.000) 9.436 3.467 ( -1.964 0.000 0.000) 1.964 5.077 ( 11.552 0.000 0.000) 11.552 6.444 ( -3.161 0.000 0.000) 3.161 6.517 ( -7.874 0.000 0.000) 7.874 6.651 ( -6.640 0.000 0.000) 6.640 6.873 ( -5.817 0.000 0.000) 5.817 7.346 ( -11.284 0.000 0.000) 11.284 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 10.404 0.000 0.000) 10.404 1.128 ( 6.728 0.000 0.000) 6.728 1.333 ( 0.334 0.000 0.000) 0.334 1.893 ( -3.373 0.000 0.000) 3.373 2.083 ( 9.067 0.000 0.000) 9.067 2.464 ( 9.465 0.000 0.000) 9.465 2.549 ( 12.291 0.000 0.000) 12.291 2.762 ( 5.445 0.000 0.000) 5.445 2.800 ( -8.806 0.000 0.000) 8.806 2.940 ( 10.103 0.000 0.000) 10.103 2.996 ( 0.610 0.000 0.000) 0.610 3.424 ( -2.234 0.000 0.000) 2.234 5.327 ( 13.119 0.000 0.000) 13.119 6.337 ( -10.048 0.000 0.000) 10.048 6.366 ( -4.447 0.000 0.000) 4.447 6.484 ( -9.152 0.000 0.000) 9.152 6.780 ( -2.906 0.000 0.000) 2.906 7.148 ( -8.644 0.000 0.000) 8.644 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 11.889 0.000 0.000) 11.889 1.237 ( 4.236 0.000 0.000) 4.236 1.330 ( -0.684 0.000 0.000) 0.684 1.717 ( -11.526 0.000 0.000) 11.526 2.242 ( 7.215 0.000 0.000) 7.215 2.545 ( -6.054 0.000 0.000) 6.054 2.745 ( 5.486 0.000 0.000) 5.486 2.766 ( 9.146 0.000 0.000) 9.146 2.819 ( 1.736 0.000 0.000) 1.736 2.985 ( -1.933 0.000 0.000) 1.933 3.164 ( 9.922 0.000 0.000) 9.922 3.380 ( -2.315 0.000 0.000) 2.315 5.597 ( 13.547 0.000 0.000) 13.547 6.116 ( -11.820 0.000 0.000) 11.820 6.280 ( -3.503 0.000 0.000) 3.503 6.321 ( -6.270 0.000 0.000) 6.270 6.769 ( 1.882 0.000 0.000) 1.882 6.986 ( -7.581 0.000 0.000) 7.581 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -2.233 0.000 0.000) 2.233 1.302 ( 2.233 0.000 0.000) 2.233 1.472 ( -12.468 0.000 0.000) 12.468 1.472 ( 12.468 0.000 0.000) 12.468 2.390 ( -7.772 0.000 0.000) 7.772 2.390 ( 7.772 0.000 0.000) 7.772 2.827 ( -1.516 0.000 0.000) 1.516 2.827 ( 1.516 0.000 0.000) 1.516 2.912 ( -5.377 0.000 0.000) 5.377 2.912 ( 5.377 0.000 0.000) 5.377 3.313 ( -4.923 0.000 0.000) 4.923 3.313 ( 4.923 0.000 0.000) 4.923 5.865 ( -13.045 0.000 0.000) 13.045 5.865 ( 13.045 0.000 0.000) 13.045 6.249 ( -0.811 0.000 0.000) 0.811 6.249 ( 0.811 0.000 0.000) 0.811 6.849 ( -5.761 0.000 0.000) 5.761 6.849 ( 5.761 0.000 0.000) 5.761 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 9.028 9.028 0.000) 12.768 0.441 ( 9.793 9.793 0.000) 13.849 0.960 ( 22.438 22.438 0.000) 31.733 1.377 ( 4.784 4.784 0.000) 6.765 1.447 ( 7.433 7.433 0.000) 10.512 1.833 ( 2.366 2.366 0.000) 3.345 2.048 ( 4.569 4.569 0.000) 6.461 2.649 ( -3.589 -3.589 0.000) 5.075 2.879 ( -0.159 -0.159 0.000) 0.225 2.893 ( 1.039 1.039 0.000) 1.469 3.291 ( -3.949 -3.949 0.000) 5.585 3.539 ( 2.184 2.184 0.000) 3.088 4.616 ( -3.007 -3.007 0.000) 4.252 6.510 ( -1.262 -1.262 0.000) 1.785 6.674 ( -4.486 -4.486 0.000) 6.345 6.785 ( 0.913 0.913 0.000) 1.291 7.138 ( 1.702 1.702 0.000) 2.408 7.729 ( -7.152 -7.152 0.000) 10.114 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 10.031 5.220 0.000) 11.308 0.658 ( 17.644 -2.606 0.000) 17.835 1.397 ( 20.522 15.743 0.000) 25.865 1.430 ( 1.564 11.097 0.000) 11.207 1.676 ( 12.625 4.553 0.000) 13.421 1.964 ( 9.829 -4.243 0.000) 10.706 2.210 ( 11.747 0.228 0.000) 11.749 2.551 ( -5.562 -1.608 0.000) 5.790 2.863 ( -1.329 -0.933 0.000) 1.624 2.929 ( 2.330 0.668 0.000) 2.424 3.157 ( -8.469 -2.122 0.000) 8.731 3.549 ( -1.084 4.556 0.000) 4.683 4.678 ( 7.685 -13.674 0.000) 15.685 6.473 ( -2.359 -2.056 0.000) 3.129 6.559 ( -7.059 -7.138 0.000) 10.039 6.778 ( -1.995 1.686 0.000) 2.613 7.113 ( -3.481 8.492 0.000) 9.178 7.543 ( -10.462 -4.418 0.000) 11.357 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 8.991 3.337 0.000) 9.590 0.965 ( 12.369 0.360 0.000) 12.374 1.446 ( 0.116 11.431 0.000) 11.432 1.767 ( 14.925 4.957 0.000) 15.727 1.916 ( 10.987 4.132 0.000) 11.738 2.167 ( 8.211 -8.216 0.000) 11.616 2.479 ( 1.111 3.074 0.000) 3.269 2.495 ( 15.355 -2.455 0.000) 15.550 2.835 ( -0.965 -2.235 0.000) 2.435 2.973 ( -9.518 -1.794 0.000) 9.686 2.980 ( 2.593 1.052 0.000) 2.798 3.508 ( -2.720 3.702 0.000) 4.594 4.879 ( 11.609 -15.927 0.000) 19.709 6.391 ( -9.596 -9.793 0.000) 13.711 6.416 ( -3.265 -2.719 0.000) 4.249 6.688 ( -7.179 0.756 0.000) 7.219 7.023 ( -4.816 11.931 0.000) 12.866 7.346 ( -8.472 0.233 0.000) 8.475 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 9.350 1.919 0.000) 9.545 1.159 ( 7.244 2.765 0.000) 7.754 1.439 ( -0.716 9.684 0.000) 9.710 1.874 ( -4.704 -1.887 0.000) 5.069 2.111 ( 8.260 2.757 0.000) 8.708 2.341 ( 11.331 -8.301 0.000) 14.046 2.623 ( 9.573 3.824 0.000) 10.309 2.734 ( 5.178 -2.629 0.000) 5.807 2.791 ( -7.605 -0.684 0.000) 7.636 2.883 ( 7.902 -4.281 0.000) 8.987 3.032 ( 2.897 2.146 0.000) 3.605 3.449 ( -3.016 2.266 0.000) 3.772 5.127 ( 12.819 -16.432 0.000) 20.841 6.176 ( -11.656 -12.354 0.000) 16.985 6.344 ( -3.742 -2.550 0.000) 4.529 6.510 ( -9.546 -0.311 0.000) 9.551 6.942 ( -2.778 13.473 0.000) 13.756 7.204 ( -6.072 5.001 0.000) 7.866 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 9.421 -0.228 0.000) 9.424 1.270 ( 4.116 3.087 0.000) 5.145 1.424 ( -0.431 7.747 0.000) 7.759 1.700 ( -10.597 -1.607 0.000) 10.719 2.253 ( 6.296 1.017 0.000) 6.377 2.495 ( -1.261 -5.175 0.000) 5.327 2.665 ( 2.700 -3.613 0.000) 4.511 2.775 ( 0.645 -3.593 0.000) 3.651 2.844 ( 7.643 3.722 0.000) 8.501 2.989 ( 0.600 -0.569 0.000) 0.827 3.156 ( 8.775 -0.468 0.000) 8.787 3.387 ( -3.240 0.690 0.000) 3.313 5.390 ( 13.262 -16.820 0.000) 21.420 5.927 ( -13.013 -14.728 0.000) 19.653 6.277 ( -2.519 -1.489 0.000) 2.926 6.341 ( -6.527 -0.415 0.000) 6.540 6.925 ( 1.193 13.197 0.000) 13.250 7.088 ( -5.598 8.636 0.000) 10.292 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -0.214 1.668 0.000) 1.682 1.322 ( 0.214 1.668 0.000) 1.682 1.492 ( -8.814 2.167 0.000) 9.076 1.492 ( 8.814 2.167 0.000) 9.076 2.381 ( -6.692 -0.971 0.000) 6.762 2.381 ( 6.692 -0.971 0.000) 6.762 2.755 ( -3.136 -5.001 0.000) 5.903 2.755 ( 3.136 -5.001 0.000) 5.903 2.956 ( -3.524 2.249 0.000) 4.180 2.956 ( 3.524 2.249 0.000) 4.180 3.304 ( -5.540 -0.793 0.000) 5.597 3.304 ( 5.540 -0.793 0.000) 5.597 5.659 ( -13.495 -16.395 0.000) 21.234 5.659 ( 13.495 -16.395 0.000) 21.234 6.262 ( -1.374 -0.581 0.000) 1.492 6.262 ( 1.374 -0.581 0.000) 1.492 6.984 ( -4.400 11.426 0.000) 12.244 6.984 ( 4.400 11.426 0.000) 12.244 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 10.181 10.181 0.000) 14.398 0.777 ( 7.224 7.224 0.000) 10.217 1.648 ( 7.570 7.570 0.000) 10.706 1.712 ( 12.906 12.906 0.000) 18.252 1.826 ( 10.621 10.621 0.000) 15.020 1.932 ( 2.067 2.067 0.000) 2.923 2.249 ( 4.835 4.835 0.000) 6.837 2.510 ( -1.592 -1.592 0.000) 2.251 2.829 ( -2.329 -2.329 0.000) 3.294 2.956 ( 1.972 1.972 0.000) 2.789 3.066 ( -6.644 -6.644 0.000) 9.396 3.621 ( 1.139 1.139 0.000) 1.611 4.503 ( -1.908 -1.908 0.000) 2.698 6.387 ( -9.869 -9.869 0.000) 13.957 6.416 ( -3.424 -3.424 0.000) 4.843 6.768 ( -3.261 -3.261 0.000) 4.611 7.232 ( 2.973 2.973 0.000) 4.204 7.440 ( -4.987 -4.987 0.000) 7.053 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 7.425 5.242 0.000) 9.089 0.996 ( 13.895 3.567 0.000) 14.346 1.712 ( -0.257 12.926 0.000) 12.929 1.862 ( 2.907 2.797 0.000) 4.034 2.024 ( 5.042 -5.064 0.000) 7.146 2.041 ( 9.356 8.425 0.000) 12.591 2.433 ( 12.651 -3.284 0.000) 13.071 2.542 ( 5.555 3.763 0.000) 6.709 2.780 ( -2.067 -2.952 0.000) 3.603 2.913 ( -7.887 -3.926 0.000) 8.810 3.005 ( 2.788 1.364 0.000) 3.104 3.587 ( -3.798 3.024 0.000) 4.855 4.586 ( 8.593 -10.777 0.000) 13.784 6.165 ( -12.160 -12.381 0.000) 17.354 6.342 ( -3.868 -4.449 0.000) 5.895 6.643 ( -8.698 -5.160 0.000) 10.113 7.246 ( -0.976 8.977 0.000) 9.030 7.363 ( -2.700 1.455 0.000) 3.067 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 7.484 3.535 0.000) 8.277 1.227 ( 8.615 3.852 0.000) 9.437 1.670 ( -3.284 11.872 0.000) 12.318 1.815 ( -6.722 -4.017 0.000) 7.831 2.176 ( 10.151 -7.617 0.000) 12.691 2.193 ( 5.819 5.421 0.000) 7.953 2.657 ( 0.922 -1.109 0.000) 1.443 2.662 ( 6.305 -4.453 0.000) 7.719 2.791 ( 5.702 -4.380 0.000) 7.190 2.805 ( 0.846 3.063 0.000) 3.178 3.066 ( 3.367 1.165 0.000) 3.562 3.497 ( -4.770 1.863 0.000) 5.121 4.797 ( 11.685 -14.300 0.000) 18.466 5.902 ( -13.913 -14.306 0.000) 19.956 6.267 ( -3.392 -4.829 0.000) 5.901 6.452 ( -9.454 -5.113 0.000) 10.748 7.217 ( -1.402 12.424 0.000) 12.503 7.319 ( -2.050 5.785 0.000) 6.137 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 7.405 1.527 0.000) 7.561 1.348 ( 3.691 4.282 0.000) 5.653 1.599 ( -3.424 8.813 0.000) 9.455 1.656 ( -7.848 -2.679 0.000) 8.292 2.282 ( 3.474 1.795 0.000) 3.911 2.354 ( 4.891 -8.019 0.000) 9.393 2.607 ( -0.758 -2.418 0.000) 2.534 2.700 ( -0.218 -3.513 0.000) 3.520 2.909 ( 5.418 2.892 0.000) 6.142 2.939 ( 5.184 -4.108 0.000) 6.614 3.155 ( 5.911 0.178 0.000) 5.914 3.399 ( -5.093 0.079 0.000) 5.094 5.044 ( 12.906 -15.756 0.000) 20.366 5.611 ( -14.775 -15.634 0.000) 21.511 6.214 ( -1.663 -4.500 0.000) 4.797 6.290 ( -6.153 -4.327 0.000) 7.522 7.204 ( 0.264 13.107 0.000) 13.109 7.274 ( -2.411 8.928 0.000) 9.248 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -4.020 1.336 0.000) 4.236 1.354 ( 4.020 1.336 0.000) 4.236 1.557 ( -0.606 3.959 0.000) 4.005 1.557 ( 0.606 3.959 0.000) 4.005 2.348 ( -3.068 -2.377 0.000) 3.881 2.348 ( 3.068 -2.377 0.000) 3.881 2.661 ( -3.582 -3.879 0.000) 5.280 2.661 ( 3.582 -3.879 0.000) 5.280 2.976 ( -1.006 -0.329 0.000) 1.058 2.976 ( 1.006 -0.329 0.000) 1.058 3.285 ( -6.288 -1.054 0.000) 6.376 3.285 ( 6.288 -1.054 0.000) 6.376 5.317 ( -14.247 -16.179 0.000) 21.558 5.317 ( 14.247 -16.179 0.000) 21.558 6.212 ( -1.728 -4.094 0.000) 4.444 6.212 ( 1.728 -4.094 0.000) 4.444 7.228 ( -1.950 11.580 0.000) 11.743 7.228 ( 1.950 11.580 0.000) 11.743 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 5.793 5.793 0.000) 8.193 1.128 ( 9.128 9.128 0.000) 12.909 1.838 ( -4.461 -4.461 0.000) 6.309 1.885 ( 3.262 3.262 0.000) 4.613 1.984 ( 0.808 0.808 0.000) 1.143 2.244 ( 9.590 9.590 0.000) 13.562 2.403 ( 2.438 2.438 0.000) 3.448 2.621 ( 2.541 2.541 0.000) 3.593 2.727 ( -1.935 -1.935 0.000) 2.737 2.848 ( -1.045 -1.045 0.000) 1.478 3.036 ( 1.789 1.789 0.000) 2.530 3.591 ( -2.780 -2.780 0.000) 3.932 4.493 ( 1.333 1.333 0.000) 1.885 5.901 ( -13.698 -13.698 0.000) 19.371 6.248 ( -4.656 -4.656 0.000) 6.585 6.498 ( -8.647 -8.647 0.000) 12.229 7.373 ( 3.843 3.843 0.000) 5.434 7.397 ( 1.623 1.623 0.000) 2.296 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 5.727 4.209 0.000) 7.108 1.316 ( 8.356 5.158 0.000) 9.820 1.718 ( -6.933 -5.492 0.000) 8.845 1.860 ( -4.540 5.840 0.000) 7.397 2.056 ( 6.397 -3.765 0.000) 7.423 2.327 ( 0.734 7.531 0.000) 7.567 2.564 ( 8.816 -4.576 0.000) 9.933 2.604 ( -2.916 -3.271 0.000) 4.382 2.728 ( 2.986 -1.626 0.000) 3.400 2.897 ( 4.310 5.171 0.000) 6.732 3.080 ( 2.694 0.387 0.000) 2.722 3.498 ( -5.769 -2.149 0.000) 6.157 4.599 ( 8.185 -4.981 0.000) 9.581 5.617 ( -14.486 -13.766 0.000) 19.983 6.163 ( -3.620 -5.268 0.000) 6.392 6.321 ( -8.379 -7.480 0.000) 11.232 7.417 ( 0.941 7.333 0.000) 7.393 7.421 ( 0.768 4.255 0.000) 4.324 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 5.535 2.472 0.000) 6.062 1.430 ( 1.989 3.659 0.000) 4.165 1.597 ( -3.316 -3.019 0.000) 4.485 1.745 ( -6.208 5.023 0.000) 7.986 2.206 ( 6.889 -5.877 0.000) 9.055 2.320 ( -1.006 1.780 0.000) 2.045 2.565 ( 0.031 -1.691 0.000) 1.691 2.647 ( 0.280 -1.451 0.000) 1.477 2.852 ( 7.091 -3.814 0.000) 8.052 2.964 ( 1.713 2.489 0.000) 3.022 3.151 ( 4.475 -0.690 0.000) 4.528 3.377 ( -6.037 -2.330 0.000) 6.471 4.795 ( 11.047 -8.675 0.000) 14.046 5.323 ( -14.599 -12.750 0.000) 19.383 6.109 ( -1.531 -5.612 0.000) 5.817 6.179 ( -5.416 -6.453 0.000) 8.424 7.424 ( 0.102 8.630 0.000) 8.631 7.428 ( 0.024 6.317 0.000) 6.317 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -5.177 1.037 0.000) 5.280 1.377 ( 5.177 1.037 0.000) 5.280 1.630 ( -4.809 2.767 0.000) 5.548 1.630 ( 4.809 2.767 0.000) 5.548 2.292 ( -2.075 -2.757 0.000) 3.450 2.292 ( 2.075 -2.757 0.000) 3.450 2.609 ( -3.284 -1.226 0.000) 3.505 2.609 ( 3.284 -1.226 0.000) 3.505 2.954 ( -2.780 -1.454 0.000) 3.137 2.954 ( 2.780 -1.454 0.000) 3.137 3.257 ( -5.847 -1.823 0.000) 6.125 3.257 ( 5.847 -1.823 0.000) 6.125 5.040 ( -13.300 -11.062 0.000) 17.299 5.040 ( 13.300 -11.062 0.000) 17.299 6.108 ( -1.632 -5.895 0.000) 6.117 6.108 ( 1.632 -5.895 0.000) 6.117 7.426 ( -0.134 8.002 0.000) 8.004 7.426 ( 0.134 8.002 0.000) 8.004 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 4.181 4.181 0.000) 5.913 1.429 ( 5.625 5.625 0.000) 7.955 1.602 ( -5.657 -5.657 0.000) 8.000 1.887 ( -2.743 -2.743 0.000) 3.880 2.042 ( 2.573 2.573 0.000) 3.638 2.408 ( -1.897 -1.897 0.000) 2.683 2.550 ( -1.707 -1.707 0.000) 2.414 2.561 ( 5.897 5.897 0.000) 8.340 2.728 ( 1.578 1.578 0.000) 2.232 2.983 ( 2.825 2.825 0.000) 3.996 3.092 ( 1.100 1.100 0.000) 1.555 3.418 ( -5.129 -5.129 0.000) 7.254 4.585 ( 2.906 2.906 0.000) 4.109 5.350 ( -12.861 -12.861 0.000) 18.189 6.065 ( -4.274 -4.274 0.000) 6.044 6.168 ( -7.286 -7.286 0.000) 10.303 7.489 ( 2.570 2.570 0.000) 3.635 7.519 ( 3.092 3.092 0.000) 4.373 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 3.826 2.662 0.000) 4.661 1.477 ( -3.676 0.082 0.000) 3.677 1.555 ( 4.035 -0.089 0.000) 4.036 1.786 ( -6.301 -0.802 0.000) 6.352 2.141 ( 6.158 -0.422 0.000) 6.172 2.339 ( -3.941 -0.204 0.000) 3.946 2.548 ( 1.747 0.239 0.000) 1.763 2.651 ( 0.765 2.018 0.000) 2.158 2.800 ( 5.784 -1.497 0.000) 5.975 2.995 ( -1.755 0.111 0.000) 1.759 3.136 ( 3.389 -0.387 0.000) 3.411 3.314 ( -4.938 -3.415 0.000) 6.004 4.692 ( 7.321 -1.967 0.000) 7.581 5.099 ( -12.097 -9.753 0.000) 15.539 5.999 ( -2.128 -5.130 0.000) 5.554 6.044 ( -4.695 -6.562 0.000) 8.068 7.529 ( 1.457 3.773 0.000) 4.045 7.553 ( 0.568 4.293 0.000) 4.330 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -3.835 0.862 0.000) 3.931 1.396 ( 3.835 0.862 0.000) 3.931 1.660 ( -5.921 0.281 0.000) 5.927 1.660 ( 5.921 0.281 0.000) 5.927 2.254 ( -4.786 -0.910 0.000) 4.871 2.254 ( 4.786 -0.910 0.000) 4.871 2.610 ( -3.656 1.291 0.000) 3.877 2.610 ( 3.656 1.291 0.000) 3.877 2.920 ( -5.322 -2.132 0.000) 5.733 2.920 ( 5.322 -2.132 0.000) 5.733 3.219 ( -4.583 -1.570 0.000) 4.844 3.219 ( 4.583 -1.570 0.000) 4.844 4.871 ( -10.338 -6.064 0.000) 11.985 4.871 ( 10.338 -6.064 0.000) 11.985 5.986 ( -1.059 -5.922 0.000) 6.016 5.986 ( 1.059 -5.922 0.000) 6.016 7.550 ( -0.668 4.431 0.000) 4.481 7.550 ( 0.668 4.431 0.000) 4.481 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 2.286 2.286 0.000) 3.233 1.447 ( -1.929 -1.929 0.000) 2.728 1.589 ( 2.572 2.572 0.000) 3.638 1.732 ( -3.943 -3.943 0.000) 5.577 2.177 ( 3.388 3.388 0.000) 4.792 2.311 ( -2.393 -2.393 0.000) 3.385 2.581 ( 3.053 3.053 0.000) 4.318 2.706 ( 1.422 1.422 0.000) 2.011 2.783 ( 0.789 0.789 0.000) 1.116 2.956 ( -3.821 -3.821 0.000) 5.404 3.151 ( 1.973 1.973 0.000) 2.791 3.256 ( -2.460 -2.460 0.000) 3.479 4.700 ( 2.495 2.495 0.000) 3.529 4.923 ( -7.872 -7.872 0.000) 11.133 5.914 ( -3.051 -3.051 0.000) 4.315 5.932 ( -4.203 -4.203 0.000) 5.944 7.585 ( 1.988 1.988 0.000) 2.812 7.606 ( 1.260 1.260 0.000) 1.782 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -1.775 0.612 0.000) 1.878 1.411 ( 1.775 0.612 0.000) 1.878 1.651 ( -3.693 -0.786 0.000) 3.775 1.651 ( 3.693 -0.786 0.000) 3.775 2.251 ( -3.494 0.289 0.000) 3.506 2.251 ( 3.494 0.289 0.000) 3.506 2.660 ( -4.219 3.527 0.000) 5.499 2.660 ( 4.219 3.527 0.000) 5.499 2.860 ( -5.180 -3.810 0.000) 6.430 2.860 ( 5.180 -3.810 0.000) 6.430 3.204 ( -2.847 -0.051 0.000) 2.848 3.204 ( 2.847 -0.051 0.000) 2.848 4.785 ( -5.732 -2.765 0.000) 6.364 4.785 ( 5.732 -2.765 0.000) 6.364 5.885 ( -0.401 -3.769 0.000) 3.790 5.885 ( 0.401 -3.769 0.000) 3.790 7.611 ( -0.588 1.832 0.000) 1.924 7.611 ( 0.588 1.832 0.000) 1.924 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.722 ( -0.000 -0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 0.000 0.000 14.701) 14.701 0.300 ( 0.000 0.000 14.701) 14.701 0.464 ( -0.000 0.000 23.740) 23.740 1.283 ( -0.000 -0.000 -0.417) 0.417 1.283 ( -0.000 0.000 -0.417) 0.417 1.809 ( -0.000 0.000 3.012) 3.012 1.809 ( -0.000 0.000 3.012) 3.012 2.661 ( -0.000 0.000 -6.940) 6.940 2.838 ( -0.000 -0.000 -3.613) 3.613 2.838 ( -0.000 -0.000 -3.613) 3.613 3.386 ( 0.000 0.000 -2.971) 2.971 3.581 ( 0.000 0.000 5.349) 5.349 4.692 ( 0.000 0.000 0.505) 0.505 4.692 ( 0.000 0.000 0.505) 0.505 6.531 ( 0.000 0.000 -0.029) 0.029 6.759 ( 0.000 0.000 -0.211) 0.211 6.759 ( -0.000 0.000 -0.211) 0.211 10.074 ( 0.000 0.000 0.314) 0.314 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 9.334 0.000 5.329) 10.748 0.480 ( 13.681 0.000 7.865) 15.780 0.807 ( 22.592 0.000 14.292) 26.733 1.288 ( 0.511 0.000 -0.337) 0.612 1.417 ( 10.960 0.000 1.663) 11.086 1.875 ( 6.516 0.000 3.145) 7.235 1.929 ( 8.208 0.000 -4.591) 9.405 2.588 ( -5.851 0.000 -8.426) 10.258 2.806 ( 0.186 0.000 -4.729) 4.733 2.853 ( 1.463 0.000 -3.520) 3.812 3.424 ( -7.990 0.000 7.389) 10.883 3.466 ( 3.212 0.000 -2.335) 3.971 4.739 ( 4.643 0.000 0.428) 4.663 5.805 ( 52.973 0.000 -47.167) 70.929 6.524 ( -0.765 0.000 0.137) 0.777 6.732 ( -2.755 0.000 -0.210) 2.763 6.766 ( 0.624 0.000 -0.174) 0.648 9.053 ( -58.795 0.000 46.540) 74.986 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 12.338 0.000 -2.739) 12.638 0.753 ( 12.628 0.000 3.153) 13.015 1.264 ( 21.758 0.000 4.469) 22.213 1.302 ( 0.831 0.000 -0.187) 0.851 1.678 ( 14.278 0.000 4.876) 15.087 2.060 ( 11.398 0.000 3.215) 11.843 2.135 ( 11.838 0.000 -7.168) 13.839 2.476 ( -4.277 0.000 -7.240) 8.409 2.801 ( -1.224 0.000 -5.338) 5.476 2.893 ( 2.361 0.000 -3.235) 4.005 3.275 ( -7.011 0.000 7.781) 10.473 3.495 ( -0.090 0.000 -0.097) 0.132 4.874 ( 8.617 0.000 0.246) 8.620 6.432 ( 14.741 0.000 -29.823) 33.267 6.499 ( -1.789 0.000 0.452) 1.845 6.649 ( -5.408 0.000 -0.207) 5.412 6.777 ( 0.034 0.000 -1.201) 1.202 8.129 ( -35.596 0.000 32.515) 48.211 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 10.151 0.000 -2.814) 10.533 0.974 ( 9.387 0.000 1.229) 9.467 1.320 ( 0.823 0.000 -0.080) 0.827 1.633 ( 13.805 0.000 -6.113) 15.098 1.971 ( 13.378 0.000 6.887) 15.046 2.297 ( 3.410 0.000 -8.670) 9.317 2.312 ( 13.123 0.000 2.757) 13.409 2.513 ( 8.144 0.000 -3.757) 8.969 2.777 ( 0.945 0.000 -3.048) 3.191 2.941 ( 2.270 0.000 -2.750) 3.566 3.140 ( -6.486 0.000 9.894) 11.830 3.472 ( -1.978 0.000 0.418) 2.021 5.078 ( 11.473 0.000 0.063) 11.473 6.448 ( -3.455 0.000 0.260) 3.464 6.515 ( -7.867 0.000 -0.197) 7.870 6.557 ( 0.067 0.000 -11.723) 11.723 6.746 ( -3.321 0.000 -4.715) 5.768 7.554 ( -22.269 0.000 15.158) 26.939 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 10.400 0.000 -2.683) 10.740 1.133 ( 6.503 0.000 0.493) 6.522 1.332 ( 0.352 0.000 -0.031) 0.353 1.776 ( -0.234 0.000 -9.339) 9.342 2.133 ( 4.783 0.000 2.187) 5.259 2.436 ( 6.975 0.000 -3.670) 7.881 2.566 ( 11.777 0.000 1.833) 11.919 2.611 ( 4.422 0.000 -4.838) 6.554 2.933 ( 11.806 0.000 2.951) 12.169 2.976 ( 0.974 0.000 -2.079) 2.296 3.021 ( -4.582 0.000 9.441) 10.495 3.425 ( -2.380 0.000 0.255) 2.393 5.326 ( 13.077 0.000 -0.056) 13.077 6.335 ( -10.037 0.000 -0.179) 10.038 6.359 ( -5.119 0.000 -0.775) 5.177 6.471 ( -8.039 0.000 -1.367) 8.154 6.686 ( -1.110 0.000 -8.025) 8.101 7.212 ( -12.761 0.000 5.171) 13.769 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 11.816 0.000 -2.848) 12.154 1.239 ( 4.139 0.000 0.201) 4.144 1.330 ( -0.662 0.000 0.002) 0.662 1.662 ( -9.487 0.000 -5.205) 10.821 2.237 ( 5.533 0.000 -0.544) 5.560 2.446 ( -3.355 0.000 -7.628) 8.333 2.771 ( 7.908 0.000 2.902) 8.423 2.773 ( 8.618 0.000 0.745) 8.650 2.933 ( -2.802 0.000 8.286) 8.747 2.972 ( -1.507 0.000 -1.255) 1.961 3.175 ( 9.825 0.000 1.156) 9.893 3.381 ( -2.146 0.000 0.350) 2.175 5.596 ( 13.530 0.000 -0.110) 13.530 6.115 ( -11.808 0.000 -0.156) 11.809 6.262 ( -3.939 0.000 -1.828) 4.342 6.305 ( -6.853 0.000 -1.618) 7.041 6.714 ( 3.680 0.000 -5.220) 6.387 6.996 ( -9.411 0.000 0.739) 9.440 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -2.186 0.000 0.066) 2.187 1.302 ( 2.186 0.000 0.066) 2.187 1.439 ( -12.070 0.000 -3.207) 12.489 1.439 ( 12.070 0.000 -3.207) 12.489 2.351 ( -5.574 0.000 -3.363) 6.510 2.351 ( 5.574 0.000 -3.363) 6.510 2.880 ( -3.294 0.000 4.440) 5.528 2.880 ( 3.294 0.000 4.440) 5.528 2.909 ( -4.894 0.000 -0.308) 4.904 2.909 ( 4.894 0.000 -0.308) 4.904 3.320 ( -4.658 0.000 0.862) 4.737 3.320 ( 4.658 0.000 0.862) 4.737 5.864 ( -13.035 0.000 -0.135) 13.036 5.864 ( 13.035 0.000 -0.135) 13.036 6.226 ( -0.866 0.000 -2.265) 2.425 6.226 ( 0.866 0.000 -2.265) 2.425 6.826 ( -7.297 0.000 -2.217) 7.626 6.826 ( 7.297 0.000 -2.217) 7.626 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 8.037 8.037 2.206) 11.578 0.443 ( 6.475 6.475 8.941) 12.799 1.068 ( 18.487 18.487 8.507) 27.494 1.398 ( 5.280 5.280 2.290) 7.811 1.442 ( 7.306 7.306 -0.483) 10.344 1.864 ( 2.493 2.493 3.149) 4.727 2.005 ( 5.519 5.519 -3.033) 8.373 2.550 ( -3.489 -3.489 -8.608) 9.922 2.822 ( 0.569 0.569 -4.669) 4.738 2.858 ( 1.045 1.045 -3.587) 3.880 3.369 ( -5.153 -5.153 5.240) 8.975 3.516 ( 2.959 2.959 -1.372) 4.404 4.625 ( -2.852 -2.852 0.855) 4.122 6.254 ( 27.211 27.211 -40.630) 55.961 6.512 ( -1.153 -1.153 0.257) 1.651 6.670 ( -4.561 -4.561 -0.389) 6.462 6.806 ( 2.433 2.433 -0.322) 3.456 8.622 ( -32.805 -32.805 43.200) 63.392 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 10.406 5.593 -2.205) 12.018 0.710 ( 14.474 -1.617 4.017) 15.108 1.387 ( 8.508 10.369 -1.284) 13.474 1.476 ( 8.715 14.869 3.563) 17.599 1.706 ( 14.927 2.794 3.473) 15.578 1.985 ( 8.656 -3.474 1.668) 9.475 2.168 ( 10.915 1.389 -3.250) 11.473 2.475 ( -2.893 -0.446 -6.517) 7.144 2.809 ( -1.738 0.435 -4.459) 4.806 2.896 ( 2.398 0.502 -3.268) 4.085 3.243 ( -6.848 -3.414 6.673) 10.153 3.540 ( -0.600 3.774 -0.873) 3.920 4.683 ( 7.345 -13.154 0.510) 15.075 6.478 ( -2.266 -2.033 0.475) 3.082 6.553 ( -6.750 -6.687 -0.994) 9.553 6.614 ( 8.008 11.006 -20.623) 24.710 6.857 ( 2.451 6.520 -4.168) 8.118 7.990 ( -28.125 -12.483 27.416) 41.212 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 9.488 3.517 -2.783) 10.495 0.980 ( 11.522 0.636 1.370) 11.620 1.440 ( 0.401 10.649 -0.695) 10.679 1.698 ( 9.093 5.963 -5.636) 12.247 1.997 ( 12.712 2.347 6.175) 14.326 2.150 ( 6.841 -7.319 -2.146) 10.246 2.407 ( 11.526 2.724 -2.051) 12.020 2.501 ( 6.271 -0.733 -3.463) 7.201 2.779 ( 0.513 0.183 -1.923) 1.999 2.942 ( 1.752 0.213 -2.651) 3.185 3.110 ( -6.005 -3.022 8.880) 11.138 3.503 ( -2.706 2.863 -0.481) 3.969 4.878 ( 11.403 -15.784 -0.059) 19.472 6.386 ( -9.537 -9.861 -0.443) 13.726 6.421 ( -3.424 -2.785 0.480) 4.440 6.646 ( -3.640 4.279 -5.274) 7.706 6.878 ( -0.799 11.198 -8.602) 14.143 7.522 ( -18.015 -2.737 12.603) 22.156 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 9.598 2.311 -2.305) 10.138 1.164 ( 7.024 2.820 0.527) 7.587 1.433 ( -0.820 9.118 -0.488) 9.168 1.774 ( -2.102 -0.293 -8.440) 8.703 2.152 ( 5.043 2.000 2.092) 5.815 2.342 ( 10.347 -7.321 -0.004) 12.675 2.562 ( 2.011 -0.445 -6.313) 6.641 2.663 ( 11.267 3.349 0.589) 11.769 2.910 ( 10.071 -2.339 2.933) 10.747 2.929 ( -2.885 -3.318 4.335) 6.174 3.042 ( 0.114 1.043 3.160) 3.330 3.442 ( -3.147 1.532 -0.617) 3.554 5.124 ( 12.765 -16.486 -0.320) 20.853 6.173 ( -11.599 -12.386 -0.343) 16.973 6.342 ( -4.248 -2.456 -0.184) 4.910 6.503 ( -9.447 0.298 -0.687) 9.476 6.851 ( -0.782 13.666 -8.067) 15.889 7.256 ( -9.530 4.004 4.165) 11.145 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 9.709 0.342 -1.923) 9.904 1.273 ( 4.056 3.098 0.218) 5.108 1.414 ( -0.812 7.151 -0.836) 7.245 1.652 ( -8.714 -0.837 -4.563) 9.872 2.253 ( 4.946 1.509 -0.056) 5.171 2.428 ( -1.611 -2.122 -5.693) 6.286 2.657 ( 7.186 -5.538 0.557) 9.090 2.849 ( -2.116 -4.225 3.616) 5.950 2.868 ( 6.796 2.621 3.036) 7.891 3.018 ( -0.189 1.392 2.979) 3.294 3.156 ( 9.216 -1.475 0.339) 9.339 3.381 ( -3.083 -0.044 -0.546) 3.131 5.386 ( 13.302 -16.888 -0.324) 21.500 5.925 ( -12.968 -14.695 -0.227) 19.601 6.264 ( -3.065 -1.257 -1.309) 3.562 6.325 ( -7.072 -0.316 -1.588) 7.255 6.870 ( 2.837 13.203 -5.211) 14.475 7.094 ( -7.222 8.286 0.394) 10.999 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -1.064 1.302 -0.377) 1.723 1.319 ( 1.064 1.302 -0.377) 1.723 1.467 ( -8.119 2.855 -2.434) 8.944 1.467 ( 8.119 2.855 -2.434) 8.944 2.353 ( -4.851 0.093 -2.436) 5.429 2.353 ( 4.851 0.093 -2.436) 5.429 2.779 ( -4.504 -5.955 1.913) 7.708 2.779 ( 4.504 -5.955 1.913) 7.708 2.981 ( -3.544 2.964 2.183) 5.110 2.981 ( 3.544 2.964 2.183) 5.110 3.303 ( -5.237 -1.538 0.094) 5.459 3.303 ( 5.237 -1.538 0.094) 5.459 5.657 ( -13.535 -16.399 -0.221) 21.264 5.657 ( 13.535 -16.399 -0.221) 21.264 6.241 ( -1.263 -0.389 -2.043) 2.433 6.241 ( 1.263 -0.389 -2.043) 2.433 6.960 ( -5.851 11.251 -2.351) 12.898 6.960 ( 5.851 11.251 -2.351) 12.898 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 7.311 7.311 -2.272) 10.586 0.773 ( 9.350 9.350 4.072) 13.836 1.585 ( 6.952 6.952 -4.861) 10.968 1.788 ( 10.812 10.812 5.472) 16.240 1.796 ( 8.892 8.892 -2.094) 12.748 1.984 ( 3.662 3.662 4.409) 6.802 2.213 ( 4.620 4.620 -2.823) 7.117 2.467 ( 0.479 0.479 -3.995) 4.053 2.801 ( -1.180 -1.180 -1.986) 2.594 2.922 ( 2.054 2.054 -3.410) 4.480 3.141 ( -6.385 -6.385 6.309) 11.015 3.596 ( 0.727 0.727 -2.457) 2.664 4.517 ( -1.855 -1.855 1.351) 2.950 6.380 ( -9.898 -9.898 -0.631) 14.011 6.421 ( -3.450 -3.450 0.491) 4.904 6.733 ( 0.237 0.237 -4.609) 4.621 7.014 ( 7.420 7.420 -11.327) 15.440 7.702 ( -14.289 -14.289 16.565) 26.129 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 7.837 5.815 -2.180) 10.000 1.017 ( 12.828 3.809 2.065) 13.540 1.652 ( 0.451 7.368 -5.729) 9.344 1.854 ( -0.566 9.171 -1.584) 9.324 2.006 ( 8.616 -2.322 1.507) 9.049 2.103 ( 6.375 4.502 3.145) 8.415 2.401 ( 13.117 -2.511 -1.845) 13.482 2.518 ( 4.124 2.314 -3.004) 5.602 2.789 ( 1.173 1.005 2.004) 2.530 2.951 ( -1.871 0.126 -0.823) 2.048 3.024 ( -2.398 -4.683 4.960) 7.230 3.561 ( -3.657 1.964 -2.589) 4.892 4.593 ( 8.096 -10.288 0.722) 13.111 6.159 ( -12.086 -12.414 -0.584) 17.336 6.345 ( -4.029 -4.547 0.320) 6.084 6.649 ( -7.957 -3.917 0.543) 8.886 7.112 ( 2.349 10.360 -9.996) 14.587 7.469 ( -8.410 -2.038 7.114) 11.202 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 7.899 4.081 -1.436) 9.006 1.234 ( 8.226 3.994 0.741) 9.174 1.621 ( -3.070 5.957 -4.849) 8.272 1.786 ( -5.573 3.595 -2.313) 7.023 2.185 ( 9.541 -6.700 0.934) 11.696 2.220 ( 4.934 4.011 2.250) 6.745 2.547 ( 1.086 -1.129 -5.899) 6.103 2.698 ( 12.699 -0.855 0.250) 12.730 2.833 ( -4.442 -5.048 5.038) 8.402 2.892 ( 5.842 0.854 5.692) 8.201 3.055 ( 2.910 0.356 -0.636) 3.000 3.473 ( -4.760 0.956 -2.447) 5.437 4.797 ( 11.445 -14.016 -0.039) 18.095 5.898 ( -13.782 -14.309 -0.372) 19.870 6.265 ( -3.726 -4.849 -0.176) 6.118 6.454 ( -10.172 -4.816 0.265) 11.257 7.131 ( 0.324 12.720 -7.795) 14.922 7.350 ( -4.281 4.786 2.338) 6.834 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 7.473 2.028 -0.898) 7.795 1.350 ( 3.348 4.164 0.095) 5.344 1.552 ( -3.058 3.732 -3.799) 6.141 1.656 ( -6.689 3.294 -0.527) 7.475 2.293 ( 2.864 2.140 1.039) 3.724 2.346 ( 4.250 -5.646 -0.724) 7.104 2.574 ( 2.972 -2.494 -2.026) 4.376 2.743 ( -3.657 -5.190 3.054) 7.046 2.908 ( 7.748 -0.198 1.321) 7.863 3.006 ( 2.939 -1.383 5.120) 6.063 3.139 ( 5.975 -0.215 -1.520) 6.168 3.376 ( -4.956 -0.705 -2.300) 5.509 5.042 ( 12.908 -15.639 -0.253) 20.280 5.610 ( -14.715 -15.605 -0.157) 21.449 6.204 ( -2.034 -4.285 -0.919) 4.831 6.279 ( -6.626 -3.938 -1.089) 7.784 7.148 ( 1.625 12.990 -5.386) 14.156 7.271 ( -3.786 8.450 -0.385) 9.268 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -4.278 1.232 -0.935) 4.549 1.344 ( 4.278 1.232 -0.935) 4.549 1.546 ( -3.276 4.565 -1.044) 5.715 1.546 ( 3.276 4.565 -1.044) 5.715 2.347 ( -2.365 -0.839 0.042) 2.510 2.347 ( 2.365 -0.839 0.042) 2.510 2.665 ( -4.676 -4.932 0.452) 6.811 2.665 ( 4.676 -4.932 0.452) 6.811 3.008 ( -2.392 -0.264 2.905) 3.772 3.008 ( 2.392 -0.264 2.905) 3.772 3.267 ( -6.012 -1.820 -1.710) 6.510 3.267 ( 6.012 -1.820 -1.710) 6.510 5.316 ( -14.301 -16.124 -0.158) 21.553 5.316 ( 14.301 -16.124 -0.158) 21.553 6.197 ( -1.637 -3.676 -1.441) 4.274 6.197 ( 1.637 -3.676 -1.441) 4.274 7.199 ( -3.266 11.251 -2.872) 12.062 7.199 ( 3.266 11.251 -2.872) 12.062 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 6.315 6.315 -1.217) 9.014 1.147 ( 8.651 8.651 1.836) 12.372 1.694 ( -1.928 -1.928 -9.189) 9.585 1.982 ( 1.518 1.518 -0.175) 2.154 1.992 ( 1.076 1.076 5.587) 5.790 2.265 ( 8.845 8.845 2.079) 12.680 2.375 ( 2.827 2.827 -2.481) 4.706 2.564 ( 1.951 1.951 -3.650) 4.576 2.814 ( -0.837 -0.837 6.465) 6.572 2.896 ( -1.601 -1.601 4.653) 5.174 3.008 ( 2.011 2.011 -2.783) 3.979 3.552 ( -3.020 -3.020 -3.994) 5.848 4.504 ( 1.168 1.168 1.104) 1.987 5.896 ( -13.637 -13.637 -0.554) 19.293 6.249 ( -4.786 -4.786 0.087) 6.768 6.512 ( -8.830 -8.830 1.435) 12.570 7.268 ( 5.277 5.277 -8.593) 11.381 7.444 ( -0.629 -0.629 2.942) 3.073 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 6.115 4.816 -0.314) 7.790 1.324 ( 7.868 4.969 0.757) 9.337 1.621 ( -4.565 -3.242 -7.404) 9.283 1.915 ( -6.509 5.376 3.272) 9.054 2.069 ( 6.350 -3.889 1.514) 7.598 2.339 ( 1.395 7.004 1.037) 7.216 2.520 ( 4.104 -1.058 -2.901) 5.136 2.638 ( 7.306 -4.202 1.345) 8.534 2.734 ( -3.143 -3.861 2.175) 5.433 2.955 ( 4.218 4.243 4.929) 7.751 3.060 ( 2.966 0.238 -1.947) 3.555 3.459 ( -5.639 -2.654 -4.002) 7.406 4.604 ( 7.840 -4.836 0.474) 9.224 5.614 ( -14.355 -13.747 -0.355) 19.879 6.161 ( -3.748 -5.231 -0.177) 6.438 6.327 ( -8.848 -7.327 0.641) 11.506 7.337 ( 2.026 7.712 -7.269) 10.790 7.433 ( -0.621 3.349 0.655) 3.469 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 5.473 3.034 0.124) 6.258 1.426 ( 0.930 3.136 -0.569) 3.321 1.553 ( -0.203 -1.342 -3.499) 3.753 1.766 ( -7.621 4.739 1.476) 9.095 2.216 ( 6.835 -5.494 1.134) 8.842 2.349 ( -0.506 2.207 2.673) 3.504 2.544 ( 0.889 -0.879 -1.906) 2.280 2.657 ( -2.026 -2.821 0.866) 3.580 2.851 ( 8.614 -3.981 0.520) 9.504 3.012 ( 0.820 1.241 4.129) 4.389 3.131 ( 4.285 -0.696 -1.965) 4.765 3.342 ( -5.782 -2.741 -3.630) 7.356 4.795 ( 10.942 -8.553 0.025) 13.889 5.322 ( -14.512 -12.746 -0.118) 19.315 6.105 ( -1.605 -5.284 -0.389) 5.536 6.178 ( -5.689 -5.883 -0.117) 8.185 7.366 ( 1.149 8.558 -5.619) 10.302 7.415 ( -1.147 5.767 -1.373) 6.038 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -4.524 1.412 -0.626) 4.780 1.371 ( 4.524 1.412 -0.626) 4.780 1.627 ( -5.936 2.957 -0.288) 6.638 1.627 ( 5.936 2.957 -0.288) 6.638 2.313 ( -3.071 -2.428 2.133) 4.458 2.313 ( 3.071 -2.428 2.133) 4.458 2.598 ( -3.751 -1.473 -1.065) 4.169 2.598 ( 3.751 -1.473 -1.065) 4.169 2.980 ( -4.007 -2.119 2.444) 5.150 2.980 ( 4.007 -2.119 2.444) 5.150 3.230 ( -5.339 -1.980 -2.791) 6.341 3.230 ( 5.339 -1.980 -2.791) 6.341 5.040 ( -13.299 -11.016 -0.041) 17.269 5.040 ( 13.299 -11.016 -0.041) 17.269 6.104 ( -1.686 -5.305 -0.424) 5.583 6.104 ( 1.686 -5.305 -0.424) 5.583 7.390 ( -1.270 7.660 -3.552) 8.539 7.390 ( 1.270 7.660 -3.552) 8.539 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 4.620 4.620 0.733) 6.575 1.430 ( 5.222 5.222 0.090) 7.385 1.544 ( -3.893 -3.893 -5.074) 7.487 1.930 ( -3.961 -3.961 3.670) 6.697 2.051 ( 2.539 2.539 0.843) 3.688 2.426 ( -0.415 -0.415 1.413) 1.530 2.550 ( -2.591 -2.591 0.174) 3.669 2.572 ( 5.952 5.952 1.061) 8.485 2.705 ( 0.816 0.816 -1.717) 2.069 3.026 ( 2.114 2.114 3.798) 4.834 3.073 ( 1.272 1.272 -1.894) 2.612 3.375 ( -5.072 -5.072 -4.424) 8.427 4.590 ( 2.751 2.751 0.417) 3.913 5.347 ( -12.808 -12.808 -0.282) 18.116 6.065 ( -4.131 -4.131 -0.005) 5.843 6.177 ( -7.167 -7.167 0.918) 10.177 7.448 ( 3.602 3.602 -6.594) 8.333 7.483 ( 1.665 1.665 -0.913) 2.525 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 3.813 3.259 1.250) 5.170 1.461 ( -2.951 0.084 -1.612) 3.364 1.542 ( 4.832 0.823 -1.043) 5.012 1.802 ( -7.571 -1.228 1.500) 7.815 2.149 ( 6.211 -0.792 0.851) 6.319 2.366 ( -4.412 -0.933 2.761) 5.288 2.538 ( 1.885 0.709 -1.157) 2.323 2.651 ( -0.276 2.322 -0.238) 2.351 2.788 ( 7.227 -2.265 -0.710) 7.606 3.023 ( -2.597 -0.851 2.492) 3.698 3.118 ( 3.224 -0.274 -1.832) 3.718 3.277 ( -4.436 -3.164 -3.815) 6.652 4.693 ( 7.196 -2.014 0.103) 7.473 5.097 ( -12.034 -9.799 -0.159) 15.520 6.002 ( -1.903 -4.699 0.372) 5.084 6.055 ( -4.723 -6.017 1.032) 7.719 7.494 ( 1.266 4.380 -5.613) 7.231 7.504 ( 0.543 3.192 -2.499) 4.090 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -2.991 1.635 0.478) 3.442 1.401 ( 2.991 1.635 0.478) 3.442 1.656 ( -6.558 0.034 -0.284) 6.564 1.656 ( 6.558 0.034 -0.284) 6.564 2.268 ( -5.347 -1.626 1.494) 5.785 2.268 ( 5.347 -1.626 1.494) 5.785 2.602 ( -3.691 1.682 -0.915) 4.158 2.602 ( 3.691 1.682 -0.915) 4.158 2.930 ( -6.239 -3.004 0.978) 6.993 2.930 ( 6.239 -3.004 0.978) 6.993 3.194 ( -4.023 -1.301 -2.608) 4.968 3.194 ( 4.023 -1.301 -2.608) 4.968 4.871 ( -10.288 -6.129 -0.054) 11.976 4.871 ( 10.288 -6.129 -0.054) 11.976 5.995 ( -1.248 -5.301 0.807) 5.505 5.995 ( 1.248 -5.301 0.807) 5.505 7.508 ( -0.189 4.166 -4.163) 5.893 7.508 ( 0.189 4.166 -4.163) 5.893 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 2.633 2.633 2.298) 4.376 1.450 ( -0.662 -0.662 0.241) 0.967 1.576 ( 2.283 2.283 -1.274) 3.471 1.734 ( -4.796 -4.796 0.371) 6.793 2.179 ( 3.147 3.147 0.110) 4.451 2.320 ( -3.118 -3.118 0.997) 4.521 2.579 ( 3.287 3.287 -0.418) 4.667 2.727 ( 1.830 1.830 2.174) 3.380 2.748 ( 0.594 0.594 -3.410) 3.511 2.964 ( -4.663 -4.663 0.781) 6.641 3.134 ( 1.916 1.916 -1.753) 3.227 3.228 ( -1.952 -1.952 -2.820) 3.946 4.699 ( 2.378 2.378 -0.091) 3.364 4.920 ( -7.912 -7.912 -0.258) 11.192 5.926 ( -2.632 -2.632 1.241) 3.923 5.951 ( -3.972 -3.972 1.838) 5.911 7.549 ( 1.431 1.431 -3.539) 4.077 7.552 ( 1.552 1.552 -5.331) 5.765 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -1.218 1.469 2.156) 2.879 1.434 ( 1.218 1.469 2.156) 2.879 1.639 ( -4.134 -1.338 -1.108) 4.484 1.639 ( 4.134 -1.338 -1.108) 4.484 2.251 ( -3.685 -0.246 0.078) 3.694 2.251 ( 3.685 -0.246 0.078) 3.694 2.661 ( -4.389 4.005 -0.436) 5.957 2.661 ( 4.389 4.005 -0.436) 5.957 2.854 ( -5.934 -4.509 -0.180) 7.455 2.854 ( 5.934 -4.509 -0.180) 7.455 3.183 ( -2.583 0.139 -2.097) 3.330 3.183 ( 2.583 0.139 -2.097) 3.330 4.782 ( -5.687 -2.883 -0.262) 6.381 4.782 ( 5.687 -2.883 -0.262) 6.381 5.904 ( -0.584 -3.349 1.875) 3.882 5.904 ( 0.584 -3.349 1.875) 3.882 7.565 ( -0.122 1.692 -4.567) 4.872 7.565 ( 0.122 1.692 -4.567) 4.872 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.000 0.000 3.272) 3.272 1.451 ( 0.000 0.000 3.272) 3.272 1.622 ( 0.000 0.000 -1.919) 1.919 1.622 ( 0.000 0.000 -1.919) 1.919 2.250 ( 0.000 0.000 -0.451) 0.451 2.250 ( 0.000 0.000 -0.451) 0.451 2.754 ( -0.000 -0.000 3.205) 3.205 2.754 ( 0.000 0.000 3.205) 3.205 2.756 ( 0.000 0.000 -4.030) 4.030 2.756 ( 0.000 0.000 -4.030) 4.030 3.187 ( 0.000 0.000 -1.945) 1.945 3.187 ( 0.000 0.000 -1.945) 1.945 4.753 ( 0.000 0.000 -0.398) 0.398 4.753 ( 0.000 0.000 -0.398) 0.398 5.869 ( 0.000 0.000 2.308) 2.308 5.869 ( 0.000 0.000 2.308) 2.308 7.581 ( 0.000 0.000 -4.705) 4.705 7.581 ( 0.000 0.000 -4.705) 4.705 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 0.000 0.000 9.945) 9.945 0.538 ( -0.000 -0.000 9.945) 9.945 0.882 ( 0.000 0.000 19.692) 19.692 1.274 ( 0.000 0.000 -0.495) 0.495 1.274 ( 0.000 0.000 -0.495) 0.495 1.887 ( 0.000 0.000 4.890) 4.890 1.887 ( 0.000 0.000 4.890) 4.890 2.491 ( 0.000 0.000 -10.223) 10.223 2.747 ( 0.000 0.000 -5.471) 5.471 2.747 ( 0.000 0.000 -5.471) 5.471 3.347 ( -0.000 -0.000 -1.313) 1.313 3.672 ( 0.000 0.000 3.957) 3.957 4.703 ( 0.000 0.000 0.615) 0.615 4.703 ( -0.000 -0.000 0.615) 0.615 6.531 ( 0.000 0.000 -0.036) 0.036 6.755 ( 0.000 0.000 -0.264) 0.264 6.755 ( 0.000 0.000 -0.264) 0.264 10.081 ( 0.000 0.000 0.390) 0.390 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -1.458 0.000 14.682) 14.754 0.632 ( 8.219 0.000 7.141) 10.888 1.020 ( 13.069 0.000 5.820) 14.306 1.281 ( 0.679 0.000 -0.381) 0.778 1.462 ( 15.433 0.000 3.947) 15.930 1.909 ( 2.852 0.000 2.382) 3.716 1.957 ( 6.751 0.000 5.078) 8.448 2.418 ( -5.666 0.000 -8.940) 10.584 2.703 ( -1.591 0.000 -6.147) 6.350 2.764 ( 1.650 0.000 -5.395) 5.642 3.398 ( 2.442 0.000 -2.617) 3.580 3.563 ( -5.622 0.000 5.227) 7.676 4.748 ( 4.481 0.000 0.522) 4.511 5.302 ( 41.974 0.000 -13.040) 43.953 6.527 ( -0.403 0.000 0.189) 0.445 6.727 ( -2.753 0.000 -0.263) 2.765 6.763 ( 0.719 0.000 -0.161) 0.737 9.549 ( -44.584 0.000 12.878) 46.407 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 6.226 0.000 6.015) 8.657 0.820 ( 9.671 0.000 3.405) 10.253 1.290 ( 12.194 0.000 -3.339) 12.643 1.299 ( 0.989 0.000 -0.182) 1.006 1.800 ( 16.413 0.000 7.082) 17.875 2.017 ( 7.752 0.000 -2.793) 8.240 2.143 ( 11.194 0.000 5.160) 12.326 2.346 ( -0.153 0.000 -6.216) 6.218 2.688 ( -0.112 0.000 -6.471) 6.472 2.810 ( 2.789 0.000 -5.106) 5.818 3.389 ( -3.005 0.000 3.571) 4.668 3.505 ( -0.995 0.000 1.448) 1.757 4.879 ( 8.393 0.000 0.303) 8.399 5.987 ( 24.067 0.000 -16.542) 29.203 6.510 ( -1.439 0.000 0.656) 1.582 6.645 ( -5.402 0.000 -0.259) 5.408 6.770 ( -0.654 0.000 -0.132) 0.667 8.599 ( -45.598 0.000 16.920) 48.636 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 8.933 0.000 -0.596) 8.953 1.001 ( 8.155 0.000 1.408) 8.276 1.318 ( 0.902 0.000 -0.055) 0.904 1.491 ( 7.776 0.000 -9.018) 11.908 2.028 ( 6.124 0.000 -1.555) 6.318 2.238 ( 12.662 0.000 3.489) 13.134 2.383 ( 12.216 0.000 4.503) 13.020 2.406 ( 4.862 0.000 -5.865) 7.618 2.742 ( 7.234 0.000 -1.795) 7.453 2.870 ( 2.982 0.000 -4.477) 5.380 3.306 ( -4.993 0.000 7.421) 8.944 3.479 ( -1.838 0.000 0.211) 1.851 5.079 ( 11.297 0.000 0.079) 11.297 6.299 ( 8.583 0.000 -12.064) 14.806 6.463 ( -3.139 0.000 0.650) 3.206 6.511 ( -7.851 0.000 -0.246) 7.855 6.708 ( -6.142 0.000 -0.874) 6.204 7.803 ( -32.485 0.000 10.266) 34.069 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 9.930 0.000 -2.608) 10.267 1.144 ( 6.023 0.000 0.578) 6.051 1.332 ( 0.381 0.000 -0.008) 0.382 1.592 ( 1.819 0.000 -9.320) 9.496 2.134 ( 5.109 0.000 -1.405) 5.299 2.327 ( -1.063 0.000 -6.074) 6.166 2.614 ( 13.009 0.000 3.011) 13.352 2.615 ( 10.457 0.000 3.130) 10.915 2.922 ( 1.952 0.000 -3.438) 3.953 2.965 ( 12.935 0.000 0.868) 12.964 3.193 ( -6.096 0.000 7.554) 9.707 3.437 ( -2.101 0.000 0.967) 2.313 5.325 ( 12.984 0.000 -0.068) 12.985 6.331 ( -10.012 0.000 -0.224) 10.015 6.332 ( -4.813 0.000 -2.412) 5.384 6.434 ( -2.247 0.000 -2.308) 3.221 6.541 ( -5.828 0.000 -5.899) 8.292 7.303 ( -18.217 0.000 4.004) 18.652 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 11.533 0.000 -3.230) 11.977 1.244 ( 3.930 0.000 0.238) 3.937 1.330 ( -0.621 0.000 0.018) 0.622 1.549 ( -6.140 0.000 -5.917) 8.527 2.224 ( 3.770 0.000 -0.783) 3.851 2.314 ( -0.162 0.000 -5.790) 5.792 2.794 ( 7.207 0.000 1.396) 7.341 2.826 ( 7.878 0.000 2.237) 8.189 2.940 ( -0.327 0.000 -2.036) 2.062 3.065 ( -5.760 0.000 5.044) 7.657 3.208 ( 9.778 0.000 2.117) 10.004 3.402 ( -1.554 0.000 1.909) 2.462 5.593 ( 13.492 0.000 -0.136) 13.492 6.111 ( -11.782 0.000 -0.195) 11.784 6.222 ( -4.854 0.000 -2.045) 5.267 6.265 ( -8.182 0.000 -2.420) 8.532 6.600 ( 6.863 0.000 -5.941) 9.077 7.006 ( -12.619 0.000 0.313) 12.623 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -2.087 0.000 0.083) 2.089 1.304 ( 2.087 0.000 0.083) 2.089 1.367 ( -11.125 0.000 -3.847) 11.772 1.367 ( 11.125 0.000 -3.847) 11.772 2.290 ( -2.527 0.000 -2.692) 3.693 2.290 ( 2.527 0.000 -2.692) 3.693 2.902 ( -3.566 0.000 -0.386) 3.587 2.902 ( 3.566 0.000 -0.386) 3.587 2.953 ( -5.512 0.000 2.663) 6.122 2.953 ( 5.512 0.000 2.663) 6.122 3.350 ( -4.343 0.000 2.255) 4.893 3.350 ( 4.343 0.000 2.255) 4.893 5.861 ( -13.011 0.000 -0.168) 13.012 5.861 ( 13.011 0.000 -0.168) 13.012 6.174 ( -0.788 0.000 -2.846) 2.953 6.174 ( 0.788 0.000 -2.846) 2.953 6.775 ( -10.323 0.000 -2.804) 10.697 6.775 ( 10.323 0.000 -2.804) 10.697 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 1.085 1.085 10.740) 10.849 0.612 ( 3.969 3.969 7.804) 9.613 1.158 ( 10.775 10.775 -0.832) 15.261 1.433 ( 7.162 7.162 -0.390) 10.137 1.485 ( 8.627 8.627 6.962) 14.047 1.942 ( 2.548 2.548 4.708) 5.929 1.993 ( 4.704 4.704 2.469) 7.096 2.381 ( -2.755 -2.755 -8.430) 9.287 2.715 ( 0.456 0.456 -6.598) 6.630 2.769 ( 1.142 1.142 -5.272) 5.514 3.407 ( -0.496 -0.496 -0.913) 1.151 3.537 ( -1.411 -1.411 3.106) 3.692 4.644 ( -2.534 -2.534 0.994) 3.719 5.744 ( 30.320 30.320 -15.882) 45.726 6.518 ( -0.896 -0.896 0.346) 1.314 6.662 ( -4.730 -4.730 -0.488) 6.707 6.806 ( 2.352 2.352 0.100) 3.328 9.162 ( -33.786 -33.786 16.649) 50.598 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 5.257 4.236 3.388) 7.553 0.792 ( 10.969 -0.795 4.105) 11.739 1.338 ( 6.099 6.980 -4.277) 10.209 1.504 ( 3.909 14.137 -0.918) 14.696 1.808 ( 17.370 0.791 6.273) 18.485 2.003 ( 3.808 1.007 0.930) 4.047 2.163 ( 11.577 0.803 3.299) 12.064 2.352 ( 0.764 0.703 -5.933) 6.023 2.712 ( -0.099 2.242 -5.593) 6.026 2.815 ( 3.017 0.529 -4.883) 5.765 3.356 ( -3.887 -3.288 4.727) 6.947 3.522 ( -0.777 1.372 -0.833) 1.784 4.695 ( 6.642 -12.078 0.666) 13.800 6.251 ( 18.291 19.485 -14.537) 30.422 6.490 ( -2.031 -2.005 0.666) 2.931 6.544 ( -7.009 -7.625 -0.600) 10.374 6.837 ( 0.182 4.160 -0.079) 4.164 8.401 ( -38.035 -18.046 15.518) 44.868 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 8.698 3.176 -1.533) 9.386 1.010 ( 9.945 1.145 1.602) 10.139 1.416 ( 1.960 7.374 -2.114) 7.917 1.573 ( 2.760 8.426 -6.928) 11.252 2.056 ( 5.294 2.748 -0.908) 6.033 2.159 ( 12.978 -5.522 4.960) 14.951 2.395 ( 3.331 -0.605 -6.310) 7.161 2.434 ( 13.466 2.655 3.817) 14.246 2.760 ( 6.360 2.088 -1.036) 6.774 2.878 ( 2.943 0.741 -3.794) 4.858 3.267 ( -4.899 -3.966 7.321) 9.661 3.489 ( -2.541 0.736 -1.145) 2.883 4.877 ( 10.888 -15.429 -0.056) 18.884 6.376 ( -9.341 -9.926 -0.578) 13.643 6.433 ( -3.710 -2.923 0.683) 4.772 6.490 ( 6.046 13.496 -9.200) 17.416 6.787 ( -5.618 5.148 -2.017) 7.883 7.732 ( -26.994 -6.353 8.859) 29.112 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 9.751 2.779 -2.637) 10.477 1.176 ( 6.491 2.924 0.600) 7.144 1.426 ( -0.684 7.695 -0.223) 7.728 1.606 ( -0.011 2.072 -8.413) 8.665 2.159 ( 5.292 2.446 -0.822) 5.887 2.315 ( 1.308 -1.774 -3.254) 3.931 2.500 ( 9.208 -4.937 0.391) 10.455 2.704 ( 12.120 3.009 2.906) 12.822 2.917 ( 1.462 -0.343 -2.826) 3.200 2.962 ( 11.207 -0.115 2.142) 11.411 3.166 ( -4.817 -2.813 7.080) 9.013 3.430 ( -2.995 -0.630 -0.607) 3.120 5.116 ( 12.619 -16.602 -0.445) 20.858 6.165 ( -11.498 -12.476 -0.452) 16.973 6.339 ( -5.392 -2.188 -0.140) 5.821 6.488 ( -8.224 2.360 -0.676) 8.582 6.683 ( -0.271 12.584 -8.798) 15.357 7.331 ( -14.122 2.589 3.380) 14.750 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 10.149 1.487 -2.556) 10.571 1.277 ( 3.729 2.976 0.105) 4.772 1.402 ( -1.409 6.073 -0.241) 6.239 1.552 ( -5.483 0.772 -5.339) 7.692 2.249 ( 3.540 2.441 -0.295) 4.310 2.325 ( 0.436 0.901 -4.586) 4.694 2.681 ( 7.817 -6.884 1.646) 10.545 2.887 ( 1.432 -1.484 1.315) 2.446 2.914 ( 3.100 1.189 0.616) 3.377 3.080 ( -3.059 0.838 2.716) 4.176 3.184 ( 8.984 -2.289 2.550) 9.616 3.377 ( -2.274 -2.246 0.456) 3.228 5.379 ( 13.411 -17.042 -0.445) 21.691 5.919 ( -12.845 -14.607 -0.322) 19.454 6.235 ( -4.329 -0.793 -1.539) 4.662 6.288 ( -8.412 -0.039 -2.058) 8.660 6.755 ( 6.028 13.026 -6.179) 15.627 7.098 ( -10.165 7.718 0.062) 12.763 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -2.998 0.379 -0.958) 3.170 1.306 ( 2.998 0.379 -0.958) 3.170 1.416 ( -5.600 4.475 -2.412) 7.563 1.416 ( 5.600 4.475 -2.412) 7.563 2.309 ( -2.203 1.794 -1.866) 3.399 2.309 ( 2.203 1.794 -1.866) 3.399 2.812 ( -5.358 -6.059 1.504) 8.227 2.812 ( 5.358 -6.059 1.504) 8.227 3.014 ( -3.921 3.076 0.742) 5.038 3.014 ( 3.921 3.076 0.742) 5.038 3.318 ( -4.324 -3.052 1.627) 5.537 3.318 ( 4.324 -3.052 1.627) 5.537 5.652 ( -13.629 -16.402 -0.287) 21.327 5.652 ( 13.629 -16.402 -0.287) 21.327 6.194 ( -0.946 0.032 -2.572) 2.741 6.194 ( 0.946 0.032 -2.572) 2.741 6.907 ( -8.788 10.885 -2.939) 14.295 6.907 ( 8.788 10.885 -2.939) 14.295 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 5.939 5.939 -0.793) 8.437 0.860 ( 7.888 7.888 4.443) 12.008 1.470 ( 4.573 4.573 -7.094) 9.599 1.764 ( 8.047 8.047 -1.177) 11.441 1.877 ( 8.242 8.242 3.303) 12.116 2.074 ( 4.129 4.129 4.722) 7.509 2.192 ( 4.612 4.612 1.374) 6.666 2.384 ( 2.643 2.643 -4.319) 5.712 2.764 ( 2.575 2.575 -2.099) 4.203 2.840 ( 2.305 2.305 -4.751) 5.762 3.264 ( -5.534 -5.534 6.239) 10.008 3.536 ( -0.518 -0.518 -3.678) 3.750 4.547 ( -1.739 -1.739 1.545) 2.904 6.366 ( -9.962 -9.962 -0.793) 14.111 6.433 ( -3.510 -3.510 0.656) 5.007 6.584 ( 11.504 11.504 -9.166) 18.673 6.898 ( 1.612 1.612 -2.258) 3.208 7.970 ( -22.242 -22.242 11.048) 33.338 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 7.917 6.238 -2.344) 10.348 1.062 ( 10.813 4.389 2.360) 11.906 1.520 ( 0.828 2.481 -7.436) 7.883 1.815 ( -1.187 13.266 -1.955) 13.461 2.066 ( 7.377 -2.448 3.852) 8.675 2.146 ( 5.464 5.935 1.750) 8.255 2.367 ( 7.594 -2.215 -3.110) 8.499 2.474 ( 8.654 1.413 0.108) 8.770 2.833 ( 5.119 5.072 1.411) 7.343 2.900 ( 2.787 1.475 -2.722) 4.165 3.151 ( -5.191 -7.270 7.089) 11.405 3.494 ( -3.486 -0.662 -4.303) 5.578 4.610 ( 7.046 -9.275 0.881) 11.681 6.145 ( -11.932 -12.485 -0.740) 17.286 6.352 ( -4.390 -4.787 0.439) 6.510 6.659 ( -4.789 0.275 0.469) 4.819 6.917 ( 1.373 8.578 -9.679) 13.006 7.594 ( -13.977 -6.218 5.713) 16.330 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 8.663 5.074 -2.134) 10.263 1.250 ( 7.268 4.247 0.793) 8.455 1.514 ( -1.197 0.225 -5.568) 5.700 1.748 ( -4.860 11.441 -1.477) 12.518 2.202 ( 7.280 -2.039 0.642) 7.587 2.261 ( 4.069 0.814 1.864) 4.549 2.450 ( 3.800 -0.302 -4.120) 5.613 2.719 ( 12.318 -1.717 1.901) 12.581 2.903 ( -2.412 -1.727 0.658) 3.039 2.975 ( 7.702 1.664 3.377) 8.573 3.086 ( -0.769 -4.256 4.426) 6.188 3.410 ( -4.557 -1.591 -3.987) 6.261 4.796 ( 10.883 -13.360 -0.062) 17.232 5.889 ( -13.496 -14.308 -0.497) 19.675 6.261 ( -4.487 -4.925 -0.180) 6.665 6.462 ( -11.993 -4.323 0.573) 12.761 6.959 ( 2.569 12.914 -9.441) 16.202 7.394 ( -7.283 3.265 2.148) 8.265 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 7.804 3.113 -1.457) 8.527 1.347 ( 2.204 3.575 -0.462) 4.225 1.487 ( -0.745 1.259 -2.577) 2.963 1.636 ( -5.984 7.840 -1.340) 9.954 2.312 ( 2.168 2.697 0.730) 3.537 2.332 ( 4.052 -0.173 -0.603) 4.101 2.551 ( 6.031 -5.090 -0.451) 7.905 2.799 ( -5.160 -5.520 2.942) 8.108 2.941 ( 7.728 -0.700 1.179) 7.849 3.085 ( -0.078 -0.268 0.803) 0.850 3.128 ( 6.605 -2.617 2.601) 7.566 3.322 ( -4.115 -3.163 -2.995) 5.992 5.036 ( 12.924 -15.356 -0.332) 20.074 5.606 ( -14.558 -15.536 -0.217) 21.292 6.183 ( -2.890 -3.818 -1.129) 4.920 6.254 ( -7.726 -3.063 -1.394) 8.427 7.027 ( 4.367 12.610 -6.582) 14.880 7.261 ( -6.442 7.552 -0.639) 9.947 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -4.417 1.237 -1.259) 4.756 1.322 ( 4.417 1.237 -1.259) 4.756 1.524 ( -4.456 5.658 -1.126) 7.289 1.524 ( 4.456 5.658 -1.126) 7.289 2.352 ( -1.374 2.116 0.423) 2.558 2.352 ( 1.374 2.116 0.423) 2.558 2.681 ( -6.437 -6.662 1.222) 9.344 2.681 ( 6.437 -6.662 1.222) 9.344 3.053 ( -3.355 0.580 0.867) 3.513 3.053 ( 3.355 0.580 0.867) 3.513 3.239 ( -4.460 -4.395 -0.583) 6.288 3.239 ( 4.460 -4.395 -0.583) 6.288 5.312 ( -14.421 -15.994 -0.198) 21.536 5.312 ( 14.421 -15.994 -0.198) 21.536 6.164 ( -1.405 -2.726 -1.823) 3.568 6.164 ( 1.405 -2.726 -1.823) 3.568 7.133 ( -6.048 10.524 -3.556) 12.649 7.133 ( 6.048 10.524 -3.556) 12.649 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 7.210 7.210 -2.076) 10.406 1.187 ( 7.636 7.636 2.132) 11.008 1.528 ( -1.256 -1.256 -7.703) 7.905 1.980 ( 2.777 2.777 0.021) 3.927 2.077 ( 1.686 1.686 3.334) 4.099 2.315 ( 7.479 7.479 2.834) 10.950 2.328 ( 2.474 2.474 -2.148) 4.106 2.509 ( 2.920 2.920 -2.113) 4.639 2.932 ( 1.564 1.564 5.421) 5.855 2.942 ( 2.523 2.523 -3.834) 5.237 3.005 ( -4.020 -4.020 6.478) 8.619 3.449 ( -3.764 -3.764 -6.505) 8.405 4.528 ( 0.835 0.835 1.297) 1.754 5.883 ( -13.499 -13.499 -0.698) 19.103 6.251 ( -5.087 -5.087 0.129) 7.196 6.547 ( -9.395 -9.395 2.063) 13.446 7.076 ( 6.252 6.252 -10.665) 13.854 7.503 ( -3.136 -3.136 3.000) 5.354 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 7.033 5.973 -1.145) 9.298 1.340 ( 6.682 4.589 0.783) 8.143 1.489 ( -2.037 -2.015 -5.829) 6.495 1.957 ( -6.538 7.407 1.355) 9.972 2.111 ( 5.138 -4.048 2.543) 7.018 2.352 ( 2.485 5.420 -0.040) 5.963 2.469 ( 3.293 2.615 -2.243) 4.766 2.656 ( 11.231 -3.716 1.124) 11.883 2.814 ( -7.263 -6.712 5.382) 11.259 3.005 ( 3.816 0.715 -2.084) 4.406 3.060 ( 3.311 2.026 4.238) 5.747 3.355 ( -5.272 -3.945 -6.596) 9.320 4.615 ( 7.092 -4.523 0.583) 8.432 5.606 ( -14.069 -13.691 -0.458) 19.636 6.157 ( -4.042 -5.161 -0.213) 6.559 6.342 ( -9.935 -7.037 0.791) 12.201 7.171 ( 3.630 8.148 -9.161) 12.786 7.448 ( -2.750 1.858 0.787) 3.411 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 5.579 4.136 -0.378) 6.955 1.403 ( -1.057 1.783 -1.735) 2.703 1.501 ( 4.383 0.913 -1.512) 4.726 1.787 ( -9.042 5.775 0.773) 10.757 2.250 ( 7.251 -5.149 2.423) 9.217 2.400 ( 1.654 3.952 1.942) 4.703 2.502 ( 1.135 -0.435 -2.132) 2.454 2.683 ( -5.684 -5.360 2.176) 8.111 2.876 ( 9.664 -4.764 1.725) 10.912 3.081 ( 2.127 -0.348 -1.880) 2.860 3.095 ( 1.343 -0.669 2.982) 3.338 3.250 ( -4.952 -3.938 -5.636) 8.474 4.796 ( 10.705 -8.282 0.036) 13.535 5.319 ( -14.310 -12.735 -0.165) 19.156 6.096 ( -1.775 -4.547 -0.482) 4.905 6.175 ( -6.286 -4.590 -0.168) 7.785 7.238 ( 3.330 8.304 -7.002) 11.361 7.384 ( -3.550 4.652 -1.675) 6.087 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -3.249 2.201 -0.733) 3.992 1.357 ( 3.249 2.201 -0.733) 3.992 1.620 ( -7.228 3.448 -0.347) 8.016 1.620 ( 7.228 3.448 -0.347) 8.016 2.369 ( -4.310 -1.265 3.593) 5.752 2.369 ( 4.310 -1.265 3.593) 5.752 2.573 ( -5.331 -2.908 -1.509) 6.257 2.573 ( 5.331 -2.908 -1.509) 6.257 3.030 ( -5.442 -2.793 2.247) 6.516 3.030 ( 5.442 -2.793 2.247) 6.516 3.163 ( -3.731 -2.782 -3.679) 5.932 3.163 ( 3.731 -2.782 -3.679) 5.932 5.039 ( -13.285 -10.921 -0.053) 17.198 5.039 ( 13.285 -10.921 -0.053) 17.198 6.094 ( -1.801 -3.962 -0.532) 4.385 6.094 ( 1.801 -3.962 -0.532) 4.385 7.309 ( -3.754 6.897 -4.388) 8.995 7.309 ( 3.754 6.897 -4.388) 8.995 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 5.595 5.595 -0.099) 7.913 1.431 ( 4.341 4.341 0.060) 6.140 1.450 ( -1.460 -1.460 -4.059) 4.554 2.000 ( -5.037 -5.037 3.346) 7.871 2.071 ( 2.436 2.436 1.131) 3.626 2.431 ( 2.710 2.710 -1.388) 4.076 2.567 ( -2.674 -2.674 1.516) 4.075 2.598 ( 6.084 6.084 1.611) 8.753 2.696 ( -3.317 -3.317 1.599) 4.956 3.027 ( 1.655 1.655 -2.678) 3.557 3.102 ( 1.026 1.026 3.691) 3.966 3.261 ( -4.881 -4.881 -7.128) 9.923 4.599 ( 2.408 2.408 0.511) 3.444 5.341 ( -12.687 -12.687 -0.354) 17.945 6.065 ( -3.811 -3.811 -0.007) 5.389 6.198 ( -6.886 -6.886 1.101) 9.800 7.294 ( 4.492 4.492 -8.444) 10.567 7.465 ( -0.059 -0.059 -0.900) 0.903 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 3.951 4.433 0.613) 5.970 1.428 ( -0.654 1.156 -1.356) 1.898 1.524 ( 5.071 1.108 -0.784) 5.249 1.835 ( -9.584 -1.261 1.827) 9.838 2.171 ( 6.513 -1.941 1.328) 6.925 2.439 ( -5.783 -2.507 4.635) 7.824 2.499 ( 2.612 1.498 -2.957) 4.220 2.637 ( -2.225 1.500 -1.194) 2.937 2.793 ( 8.956 -2.940 1.251) 9.509 3.072 ( 0.573 -1.042 -1.096) 1.617 3.073 ( -1.937 -1.772 0.729) 2.725 3.182 ( -2.816 -2.065 -5.643) 6.636 4.695 ( 6.910 -2.133 0.117) 7.232 5.094 ( -11.898 -9.896 -0.208) 15.477 6.011 ( -1.391 -3.727 0.470) 4.006 6.078 ( -4.764 -4.794 1.277) 6.878 7.365 ( 2.769 4.532 -7.079) 8.850 7.449 ( -1.424 1.945 -2.959) 3.816 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -1.538 3.056 0.324) 3.436 1.410 ( 1.538 3.056 0.324) 3.436 1.653 ( -7.966 -0.168 0.030) 7.968 1.653 ( 7.966 -0.168 0.030) 7.968 2.308 ( -6.782 -3.597 2.580) 8.099 2.308 ( 6.782 -3.597 2.580) 8.099 2.573 ( -3.914 1.929 -2.227) 4.899 2.573 ( 3.914 1.929 -2.227) 4.899 2.956 ( -7.113 -4.119 1.751) 8.405 2.956 ( 7.113 -4.119 1.751) 8.405 3.129 ( -2.748 -0.696 -3.856) 4.786 3.129 ( 2.748 -0.696 -3.856) 4.786 4.869 ( -10.177 -6.284 -0.085) 11.961 4.869 ( 10.177 -6.284 -0.085) 11.961 6.013 ( -1.671 -3.907 1.017) 4.369 6.013 ( 1.671 -3.907 1.017) 4.369 7.413 ( -2.111 3.573 -5.143) 6.609 7.413 ( 2.111 3.573 -5.143) 6.609 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 3.241 3.241 1.032) 4.699 1.460 ( 1.929 1.929 1.474) 3.101 1.547 ( 1.648 1.648 -1.587) 2.819 1.751 ( -6.224 -6.224 1.439) 8.919 2.181 ( 2.627 2.627 0.180) 3.720 2.348 ( -4.932 -4.932 1.744) 7.190 2.553 ( 3.252 3.252 -2.301) 5.142 2.672 ( -0.438 -0.438 -4.145) 4.191 2.782 ( 2.868 2.868 3.340) 5.255 2.985 ( -5.218 -5.218 1.471) 7.525 3.088 ( 1.622 1.622 -2.866) 3.670 3.159 ( -0.986 -0.986 -4.091) 4.322 4.697 ( 2.114 2.114 -0.139) 2.993 4.914 ( -8.000 -8.000 -0.322) 11.319 5.955 ( -1.696 -1.696 1.553) 2.857 5.993 ( -3.458 -3.458 2.275) 5.393 7.430 ( 2.216 2.216 -6.616) 7.321 7.469 ( 0.178 0.178 -4.351) 4.358 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -0.724 3.388 1.731) 3.874 1.476 ( 0.724 3.388 1.731) 3.874 1.622 ( -5.798 -2.541 -0.228) 6.334 1.622 ( 5.798 -2.541 -0.228) 6.334 2.255 ( -4.283 -1.543 0.335) 4.565 2.255 ( 4.283 -1.543 0.335) 4.565 2.623 ( -3.465 2.658 -3.483) 5.586 2.623 ( 3.465 2.658 -3.483) 5.586 2.877 ( -5.447 -3.530 2.711) 7.034 2.877 ( 5.447 -3.530 2.711) 7.034 3.128 ( -2.020 0.382 -3.563) 4.114 3.128 ( 2.020 0.382 -3.563) 4.114 4.776 ( -5.599 -3.138 -0.340) 6.428 4.776 ( 5.599 -3.138 -0.340) 6.428 5.947 ( -0.985 -2.429 2.327) 3.505 5.947 ( 0.985 -2.429 2.327) 3.505 7.461 ( -0.941 1.380 -5.644) 5.886 7.461 ( 0.941 1.380 -5.644) 5.886 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.000 -0.000 4.290) 4.290 1.528 ( 0.000 0.000 4.290) 4.290 1.578 ( 0.000 0.000 -2.363) 2.363 1.578 ( 0.000 0.000 -2.363) 2.363 2.241 ( 0.000 0.000 -0.433) 0.433 2.241 ( 0.000 0.000 -0.433) 0.433 2.657 ( -0.000 -0.000 -5.832) 5.832 2.657 ( 0.000 0.000 -5.832) 5.832 2.834 ( 0.000 0.000 4.962) 4.962 2.834 ( 0.000 0.000 4.962) 4.962 3.134 ( 0.000 0.000 -3.571) 3.571 3.134 ( 0.000 0.000 -3.571) 3.571 4.744 ( 0.000 0.000 -0.498) 0.498 4.744 ( 0.000 0.000 -0.498) 0.498 5.922 ( 0.000 0.000 2.845) 2.845 5.922 ( 0.000 0.000 2.845) 2.845 7.474 ( 0.000 0.000 -5.816) 5.816 7.474 ( 0.000 0.000 -5.816) 5.816 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 0.000 3.452) 3.452 0.666 ( 0.000 0.000 3.452) 3.452 1.169 ( 0.000 0.000 8.992) 8.992 1.267 ( 0.000 0.000 -0.214) 0.214 1.267 ( 0.000 0.000 -0.214) 0.214 1.970 ( -0.000 -0.000 2.906) 2.906 1.970 ( 0.000 0.000 2.906) 2.906 2.321 ( 0.000 0.000 -5.928) 5.928 2.657 ( 0.000 0.000 -3.090) 3.090 2.657 ( 0.000 0.000 -3.090) 3.090 3.332 ( 0.000 0.000 -0.343) 0.343 3.724 ( -0.000 0.000 1.423) 1.423 4.712 ( -0.000 -0.000 0.268) 0.268 4.712 ( 0.000 0.000 0.268) 0.268 6.530 ( -0.000 -0.000 -0.016) 0.016 6.751 ( 0.000 -0.000 -0.118) 0.118 6.751 ( 0.000 0.000 -0.118) 0.118 10.087 ( 0.000 0.000 0.174) 0.174 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 5.612 0.000 2.640) 6.202 0.784 ( 4.329 0.000 11.498) 12.286 1.008 ( -1.700 0.000 -5.324) 5.589 1.276 ( 0.829 0.000 -0.156) 0.844 1.557 ( 18.072 0.000 4.094) 18.530 1.977 ( 0.936 0.000 3.142) 3.279 2.043 ( 6.999 0.000 3.033) 7.628 2.278 ( -3.257 0.000 -4.629) 5.660 2.596 ( -3.422 0.000 -3.937) 5.216 2.675 ( 1.703 0.000 -3.112) 3.548 3.365 ( 2.780 0.000 -0.848) 2.906 3.628 ( -5.547 0.000 1.729) 5.810 4.756 ( 4.356 0.000 0.228) 4.362 5.166 ( 34.335 0.000 -2.899) 34.458 6.530 ( -0.090 0.000 0.090) 0.127 6.723 ( -2.751 0.000 -0.117) 2.754 6.761 ( 0.828 0.000 -0.077) 0.832 9.683 ( -36.763 0.000 2.876) 36.875 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -2.783 0.000 9.217) 9.628 0.867 ( 7.753 0.000 1.354) 7.870 1.152 ( 9.623 0.000 -8.476) 12.823 1.296 ( 1.118 0.000 -0.061) 1.120 1.897 ( 11.396 0.000 2.656) 11.701 2.048 ( 9.830 0.000 3.496) 10.433 2.231 ( 11.082 0.000 3.177) 11.528 2.251 ( 1.096 0.000 -3.167) 3.351 2.576 ( 1.922 0.000 -4.184) 4.604 2.723 ( 3.024 0.000 -3.123) 4.347 3.420 ( 2.178 0.000 0.458) 2.226 3.537 ( -4.049 0.000 1.212) 4.226 4.884 ( 8.219 0.000 0.134) 8.220 5.788 ( 24.474 0.000 -5.005) 24.980 6.520 ( -1.115 0.000 0.318) 1.160 6.641 ( -5.396 0.000 -0.115) 5.397 6.768 ( -0.778 0.000 -0.060) 0.781 8.798 ( -46.888 0.000 4.819) 47.135 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 4.091 0.000 2.038) 4.570 1.021 ( 7.273 0.000 0.581) 7.297 1.318 ( 0.957 0.000 -0.006) 0.957 1.326 ( 7.801 0.000 -6.320) 10.040 2.007 ( 4.099 0.000 -0.048) 4.100 2.267 ( 0.526 0.000 -1.874) 1.947 2.372 ( 16.225 0.000 2.236) 16.378 2.463 ( 11.445 0.000 2.997) 11.831 2.704 ( 10.958 0.000 -1.655) 11.082 2.791 ( 3.572 0.000 -2.979) 4.651 3.416 ( -4.200 0.000 4.072) 5.850 3.471 ( -1.184 0.000 -1.236) 1.712 5.080 ( 11.157 0.000 0.035) 11.157 6.136 ( 11.311 0.000 -4.567) 12.198 6.475 ( -3.566 0.000 0.384) 3.587 6.507 ( -7.838 0.000 -0.110) 7.839 6.697 ( -7.094 0.000 -0.321) 7.101 7.932 ( -36.905 0.000 3.368) 37.058 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 8.683 0.000 -0.735) 8.714 1.152 ( 5.665 0.000 0.243) 5.670 1.332 ( 0.395 0.000 0.009) 0.395 1.455 ( 4.300 0.000 -4.240) 6.038 2.109 ( 5.803 0.000 -0.800) 5.858 2.243 ( -1.651 0.000 -2.410) 2.921 2.665 ( 11.967 0.000 1.649) 12.081 2.673 ( 9.133 0.000 2.356) 9.432 2.859 ( 2.996 0.000 -2.494) 3.898 2.973 ( 14.304 0.000 0.128) 14.305 3.289 ( -7.448 0.000 2.492) 7.854 3.457 ( -0.744 0.000 0.851) 1.131 5.324 ( 12.910 0.000 -0.030) 12.910 6.276 ( 1.323 0.000 -2.330) 2.680 6.328 ( -9.993 0.000 -0.100) 9.993 6.403 ( -0.921 0.000 -0.709) 1.163 6.476 ( -13.435 0.000 -1.462) 13.514 7.355 ( -21.205 0.000 1.410) 21.252 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 11.153 0.000 -1.306) 11.229 1.247 ( 3.773 0.000 0.100) 3.775 1.331 ( -0.600 0.000 0.014) 0.600 1.464 ( -3.930 0.000 -2.547) 4.683 2.213 ( 3.615 0.000 -0.166) 3.619 2.236 ( 1.399 0.000 -2.281) 2.675 2.822 ( 5.576 0.000 1.246) 5.714 2.850 ( 7.026 0.000 0.496) 7.044 2.903 ( 1.119 0.000 -1.532) 1.898 3.123 ( -7.022 0.000 1.336) 7.148 3.241 ( 9.841 0.000 1.044) 9.896 3.440 ( -1.156 0.000 1.463) 1.864 5.591 ( 13.460 0.000 -0.060) 13.460 6.108 ( -11.761 0.000 -0.087) 11.761 6.196 ( -5.523 0.000 -0.544) 5.550 6.224 ( -9.070 0.000 -1.559) 9.203 6.515 ( 8.894 0.000 -2.513) 9.242 7.009 ( -14.806 0.000 0.042) 14.806 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -2.018 0.000 0.037) 2.018 1.305 ( 2.018 0.000 0.037) 2.018 1.311 ( -10.300 0.000 -1.657) 10.433 1.311 ( 10.300 0.000 -1.657) 10.433 2.255 ( -0.754 0.000 -0.952) 1.214 2.255 ( 0.754 0.000 -0.952) 1.214 2.896 ( -1.904 0.000 -0.172) 1.912 2.896 ( 1.904 0.000 -0.172) 1.912 2.980 ( -6.601 0.000 0.520) 6.622 2.980 ( 6.601 0.000 0.520) 6.622 3.390 ( -4.543 0.000 1.353) 4.741 3.390 ( 4.543 0.000 1.353) 4.741 5.858 ( -12.991 0.000 -0.075) 12.992 5.858 ( 12.991 0.000 -0.075) 12.992 6.132 ( -0.358 0.000 -1.274) 1.324 6.132 ( 0.358 0.000 -1.274) 1.324 6.734 ( -12.560 0.000 -1.263) 12.623 6.734 ( 12.560 0.000 -1.263) 12.623 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 2.915 2.915 2.854) 5.014 0.787 ( -4.399 -4.399 10.353) 12.078 1.064 ( 8.581 8.581 -7.084) 14.051 1.428 ( 7.154 7.154 -0.103) 10.118 1.603 ( 8.443 8.443 3.945) 12.575 2.020 ( 2.344 2.344 2.646) 4.242 2.074 ( 4.692 4.692 4.148) 7.825 2.255 ( -1.433 -1.433 -4.077) 4.553 2.595 ( 0.048 0.048 -4.621) 4.622 2.684 ( 1.352 1.352 -2.885) 3.461 3.386 ( 1.764 1.764 -0.687) 2.587 3.584 ( -3.527 -3.527 1.402) 5.181 4.658 ( -2.309 -2.309 0.418) 3.292 5.567 ( 28.134 28.134 -4.106) 39.999 6.524 ( -0.678 -0.678 0.163) 0.973 6.654 ( -4.866 -4.866 -0.218) 6.885 6.808 ( 2.510 2.510 0.042) 3.551 9.345 ( -31.011 -31.011 4.157) 44.053 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -1.218 -1.287 5.088) 5.387 0.847 ( 8.723 0.162 1.396) 8.836 1.234 ( 7.011 6.650 -5.028) 10.893 1.478 ( 0.713 14.562 -0.902) 14.608 1.898 ( 15.980 -0.905 2.640) 16.222 2.049 ( 2.360 2.515 2.648) 4.348 2.235 ( 6.837 -0.244 1.787) 7.071 2.269 ( 6.244 1.829 -1.317) 6.638 2.615 ( 2.729 3.914 -3.610) 5.983 2.734 ( 3.444 1.001 -2.849) 4.580 3.416 ( 0.575 -0.750 1.531) 1.799 3.512 ( -3.494 -2.327 -0.239) 4.204 4.705 ( 6.127 -11.295 0.294) 12.853 6.070 ( 19.843 20.970 -4.697) 29.250 6.500 ( -1.819 -2.004 0.318) 2.725 6.535 ( -7.051 -7.880 -0.265) 10.577 6.837 ( -0.195 4.035 0.028) 4.040 8.588 ( -40.455 -19.412 4.659) 45.112 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 5.453 1.282 0.605) 5.634 1.033 ( 8.903 1.550 0.677) 9.063 1.351 ( 5.118 3.103 -3.491) 6.929 1.485 ( -0.097 13.467 -1.849) 13.594 2.052 ( 3.411 4.338 0.565) 5.548 2.245 ( 8.400 -4.204 2.833) 9.811 2.295 ( 6.470 -2.507 -3.390) 7.722 2.508 ( 13.084 1.671 2.805) 13.485 2.733 ( 8.725 3.024 -1.281) 9.323 2.816 ( 4.916 2.412 -2.114) 5.870 3.381 ( -4.340 -3.512 4.626) 7.251 3.456 ( -1.876 -1.586 -2.345) 3.396 4.876 ( 10.429 -15.125 -0.032) 18.372 6.355 ( 7.789 14.365 -3.291) 16.669 6.371 ( -7.683 -8.071 -0.840) 11.174 6.443 ( -3.982 -2.944 0.339) 4.964 6.767 ( -7.700 3.427 -0.450) 8.440 7.846 ( -31.059 -7.818 3.021) 32.170 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 9.276 2.584 -1.020) 9.683 1.184 ( 5.965 2.956 0.221) 6.662 1.429 ( 1.326 4.190 0.634) 4.440 1.481 ( 0.335 6.789 -4.245) 8.014 2.144 ( 5.570 3.276 -0.444) 6.477 2.256 ( -0.797 1.183 -2.004) 2.460 2.529 ( 10.816 -7.711 1.406) 13.357 2.751 ( 10.477 2.243 1.636) 10.839 2.863 ( 3.317 0.503 -2.097) 3.956 2.991 ( 11.757 1.680 0.780) 11.902 3.264 ( -6.734 -2.706 2.794) 7.777 3.422 ( -1.583 -3.336 -0.183) 3.697 5.109 ( 12.483 -16.696 -0.226) 20.848 6.158 ( -11.463 -12.590 -0.203) 17.028 6.337 ( -6.246 -1.822 -0.026) 6.506 6.487 ( -2.219 7.729 0.822) 8.083 6.547 ( -5.798 7.426 -4.928) 10.633 7.376 ( -16.759 1.965 1.252) 16.920 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 10.283 2.092 -1.164) 10.558 1.277 ( 3.389 2.656 -0.051) 4.306 1.409 ( -1.974 6.544 0.987) 6.907 1.468 ( -3.091 1.191 -3.137) 4.562 2.246 ( 3.389 3.029 0.055) 4.545 2.263 ( 1.937 2.519 -1.866) 3.685 2.709 ( 7.336 -7.314 1.025) 10.409 2.893 ( -0.495 -1.078 -0.581) 1.321 2.916 ( 5.974 2.681 0.246) 6.553 3.111 ( -5.386 -1.252 0.700) 5.573 3.225 ( 8.084 -1.465 1.275) 8.314 3.395 ( -1.261 -4.349 0.894) 4.615 5.372 ( 13.527 -17.170 -0.218) 21.859 5.914 ( -12.724 -14.511 -0.161) 19.300 6.213 ( -5.360 -0.589 -0.591) 5.425 6.257 ( -9.650 0.365 -1.007) 9.709 6.665 ( 8.555 12.756 -2.721) 15.598 7.098 ( -12.255 7.404 -0.035) 14.318 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -5.228 0.031 -0.716) 5.277 1.287 ( 5.228 0.031 -0.716) 5.277 1.386 ( -1.785 5.358 -0.734) 5.695 1.386 ( 1.785 5.358 -0.734) 5.695 2.285 ( -0.745 2.889 -0.623) 3.048 2.285 ( 0.745 2.889 -0.623) 3.048 2.835 ( -5.055 -5.103 0.750) 7.222 2.835 ( 5.055 -5.103 0.750) 7.222 3.011 ( -4.215 1.903 -0.505) 4.652 3.011 ( 4.215 1.903 -0.505) 4.652 3.351 ( -3.828 -3.765 1.204) 5.503 3.351 ( 3.828 -3.765 1.204) 5.503 5.647 ( -13.708 -16.396 -0.133) 21.372 5.647 ( 13.708 -16.396 -0.133) 21.372 6.156 ( -0.508 0.356 -1.152) 1.309 6.156 ( 0.508 0.356 -1.152) 1.309 6.863 ( -11.006 10.619 -1.311) 15.350 6.863 ( 11.006 10.619 -1.311) 15.350 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 2.845 2.845 0.805) 4.103 0.922 ( 7.001 7.001 1.792) 10.062 1.350 ( 4.217 4.217 -4.210) 7.300 1.751 ( 7.774 7.774 -0.305) 10.999 1.914 ( 6.935 6.935 0.902) 9.849 2.146 ( 3.974 3.974 2.279) 6.065 2.240 ( 2.037 2.037 2.207) 3.629 2.321 ( 4.353 4.353 -1.875) 6.435 2.727 ( 6.481 6.481 -1.383) 9.269 2.765 ( 2.612 2.612 -2.452) 4.434 3.372 ( -3.836 -3.836 5.103) 7.448 3.461 ( -2.449 -2.449 -4.261) 5.492 4.569 ( -1.650 -1.650 0.642) 2.420 6.354 ( -10.015 -10.015 -0.355) 14.168 6.443 ( -3.560 -3.560 0.307) 5.044 6.452 ( 15.309 15.309 -3.883) 21.996 6.879 ( -0.771 -0.771 -0.322) 1.137 8.111 ( -25.314 -25.314 3.715) 35.991 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 7.071 5.487 -0.859) 8.991 1.096 ( 9.369 4.803 1.001) 10.576 1.407 ( 1.840 1.916 -3.555) 4.438 1.789 ( -0.804 14.727 -0.703) 14.766 2.125 ( 6.565 -3.056 1.900) 7.486 2.185 ( 5.551 6.374 2.299) 8.760 2.290 ( 1.975 0.758 -3.745) 4.301 2.503 ( 12.468 -1.917 1.491) 12.702 2.813 ( 3.717 4.069 -1.759) 5.785 2.890 ( 7.670 5.162 0.499) 9.259 3.276 ( -5.273 -6.788 5.676) 10.300 3.405 ( -3.256 -3.451 -4.700) 6.678 4.622 ( 6.259 -8.525 0.377) 10.583 6.134 ( -11.817 -12.545 -0.333) 17.237 6.359 ( -4.674 -4.985 0.207) 6.836 6.665 ( 4.475 10.264 0.144) 11.198 6.780 ( -7.511 -0.815 -4.074) 8.583 7.672 ( -16.814 -8.100 2.189) 18.791 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 9.052 5.469 -1.130) 10.636 1.260 ( 6.240 4.372 0.247) 7.624 1.436 ( 1.303 -0.770 -2.194) 2.665 1.731 ( -4.866 14.026 -0.374) 14.851 2.210 ( 5.467 1.174 0.214) 5.595 2.283 ( 1.596 1.632 0.382) 2.314 2.399 ( 8.195 -3.125 -1.156) 8.846 2.753 ( 11.431 -2.075 1.257) 11.686 2.882 ( 2.123 1.322 -1.289) 2.814 3.030 ( 5.703 1.517 1.739) 6.153 3.177 ( -3.725 -5.462 3.881) 7.666 3.334 ( -3.481 -5.070 -3.313) 6.986 4.794 ( 10.417 -12.806 -0.041) 16.507 5.882 ( -13.278 -14.301 -0.232) 19.516 6.259 ( -5.101 -5.020 -0.065) 7.158 6.474 ( -14.321 -4.480 0.557) 15.015 6.816 ( 5.007 13.298 -4.522) 14.912 7.424 ( -9.301 2.448 0.886) 9.658 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 8.231 3.809 -0.849) 9.109 1.336 ( 1.301 2.766 -0.442) 3.088 1.460 ( 1.169 0.916 -0.477) 1.560 1.615 ( -6.058 10.176 -0.668) 11.862 2.320 ( 2.304 3.258 0.174) 3.994 2.325 ( 4.571 3.628 -0.183) 5.839 2.550 ( 7.199 -7.736 0.178) 10.569 2.848 ( -5.147 -3.777 1.692) 6.605 2.944 ( 6.859 -0.114 -0.303) 6.867 3.074 ( -0.699 -2.234 -0.752) 2.458 3.188 ( 3.729 -2.141 2.044) 4.761 3.279 ( -1.881 -6.615 -1.207) 6.982 5.031 ( 12.956 -15.103 -0.157) 19.899 5.603 ( -14.412 -15.475 -0.105) 21.147 6.167 ( -3.598 -3.479 -0.492) 5.029 6.233 ( -8.660 -2.344 -0.638) 8.994 6.930 ( 6.600 12.252 -2.926) 14.221 7.251 ( -8.470 6.944 -0.295) 10.956 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -4.577 1.487 -0.573) 4.846 1.303 ( 4.577 1.487 -0.573) 4.846 1.509 ( -4.074 6.250 -0.457) 7.474 1.509 ( 4.074 6.250 -0.457) 7.474 2.360 ( -0.912 4.159 0.258) 4.265 2.360 ( 0.912 4.159 0.258) 4.265 2.705 ( -8.044 -7.624 1.008) 11.129 2.705 ( 8.044 -7.624 1.008) 11.129 3.040 ( -2.927 0.852 -1.207) 3.279 3.040 ( 2.927 0.852 -1.207) 3.279 3.247 ( -1.892 -6.166 0.734) 6.492 3.247 ( 1.892 -6.166 0.734) 6.492 5.309 ( -14.516 -15.885 -0.088) 21.519 5.309 ( 14.516 -15.885 -0.088) 21.519 6.137 ( -1.182 -1.955 -0.820) 2.427 6.137 ( 1.182 -1.955 -0.820) 2.427 7.081 ( -8.235 9.959 -1.573) 13.018 7.081 ( 8.235 9.959 -1.573) 13.018 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 7.536 7.536 -1.210) 10.726 1.218 ( 6.873 6.873 0.894) 9.760 1.423 ( -0.157 -0.157 -2.943) 2.951 1.982 ( 3.580 3.580 0.082) 5.064 2.119 ( 2.230 2.230 1.065) 3.329 2.299 ( 1.755 1.755 -0.850) 2.623 2.359 ( 6.535 6.535 1.459) 9.356 2.484 ( 3.533 3.533 -0.561) 5.027 2.882 ( 2.975 2.975 -1.935) 4.631 3.003 ( 4.276 4.276 1.948) 6.353 3.131 ( -6.197 -6.197 6.077) 10.665 3.322 ( -4.665 -4.665 -6.133) 9.007 4.547 ( 0.601 0.601 0.552) 1.013 5.873 ( -13.387 -13.387 -0.314) 18.935 6.253 ( -5.340 -5.340 0.065) 7.552 6.584 ( -10.798 -10.798 1.451) 15.339 6.911 ( 7.659 7.659 -5.357) 12.084 7.546 ( -4.684 -4.684 1.294) 6.749 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 7.734 6.582 -0.934) 10.199 1.349 ( 5.217 4.285 0.180) 6.753 1.416 ( 0.324 -1.049 -1.801) 2.109 1.975 ( -5.831 8.758 0.526) 10.535 2.150 ( 4.235 -4.244 1.226) 6.120 2.339 ( 2.516 2.986 -0.763) 3.978 2.442 ( 3.186 6.072 -0.615) 6.885 2.679 ( 11.995 -4.611 0.944) 12.885 2.896 ( -5.126 -1.936 1.901) 5.800 2.984 ( 0.718 -4.232 0.845) 4.375 3.130 ( 2.378 1.090 2.877) 3.888 3.229 ( -4.238 -5.098 -5.744) 8.772 4.623 ( 6.516 -4.276 0.254) 7.798 5.599 ( -13.847 -13.634 -0.209) 19.434 6.154 ( -4.284 -5.117 -0.092) 6.674 6.354 ( -10.929 -6.924 0.370) 12.943 7.035 ( 5.117 8.547 -4.154) 10.794 7.460 ( -4.409 0.804 0.363) 4.496 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 5.990 4.728 -0.544) 7.650 1.378 ( -0.623 1.600 -0.674) 1.845 1.488 ( 5.319 1.647 -0.224) 5.573 1.797 ( -9.926 6.977 0.279) 12.136 2.299 ( 9.028 -5.646 2.200) 10.873 2.400 ( 3.654 3.174 -1.393) 5.036 2.481 ( 0.376 1.967 -0.164) 2.009 2.735 ( -9.153 -7.169 2.384) 11.869 2.901 ( 9.413 -3.984 0.724) 10.247 3.037 ( 2.631 -1.189 -1.595) 3.298 3.141 ( -1.139 -2.950 -0.230) 3.170 3.162 ( -2.520 -3.857 -1.492) 4.843 4.797 ( 10.517 -8.064 0.016) 13.252 5.317 ( -14.141 -12.722 -0.080) 19.022 6.089 ( -1.913 -3.956 -0.214) 4.399 6.173 ( -6.748 -3.541 -0.083) 7.621 7.135 ( 5.132 8.088 -3.114) 10.072 7.360 ( -5.471 3.805 -0.727) 6.704 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -2.840 2.772 -0.297) 3.980 1.346 ( 2.840 2.772 -0.297) 3.980 1.615 ( -7.718 3.913 -0.165) 8.655 1.615 ( 7.718 3.913 -0.165) 8.655 2.435 ( -3.151 2.217 2.629) 4.664 2.435 ( 3.151 2.217 2.629) 4.664 2.544 ( -8.973 -7.135 -1.332) 11.541 2.544 ( 8.973 -7.135 -1.332) 11.541 3.043 ( -3.741 -0.698 -0.701) 3.870 3.043 ( 3.741 -0.698 -0.701) 3.870 3.122 ( -0.247 -5.618 -0.396) 5.638 3.122 ( 0.247 -5.618 -0.396) 5.638 5.038 ( -13.265 -10.853 -0.025) 17.139 5.038 ( 13.265 -10.853 -0.025) 17.139 6.087 ( -1.887 -2.869 -0.237) 3.442 6.087 ( 1.887 -2.869 -0.237) 3.442 7.245 ( -5.757 6.293 -1.936) 8.746 7.245 ( 5.757 6.293 -1.936) 8.746 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 6.148 6.148 -0.684) 8.722 1.403 ( 0.293 0.293 -1.033) 1.113 1.432 ( 3.662 3.662 0.009) 5.179 2.048 ( -5.306 -5.306 1.468) 7.647 2.088 ( 2.325 2.325 0.530) 3.331 2.394 ( 2.544 2.544 -1.552) 3.918 2.586 ( 0.795 0.795 0.373) 1.184 2.625 ( 6.210 6.210 0.893) 8.827 2.760 ( -8.473 -8.473 3.504) 12.484 2.985 ( 1.946 1.946 -1.378) 3.078 3.129 ( -2.833 -2.833 -4.118) 5.745 3.158 ( -0.962 -0.962 0.628) 1.499 4.607 ( 2.137 2.137 0.225) 3.030 5.336 ( -12.588 -12.588 -0.158) 17.803 6.065 ( -3.553 -3.553 -0.003) 5.024 6.214 ( -6.652 -6.652 0.474) 9.419 7.170 ( 5.272 5.272 -3.773) 8.356 7.453 ( -1.444 -1.444 -0.373) 2.075 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 4.321 4.699 -0.415) 6.397 1.418 ( 0.792 2.764 0.000) 2.875 1.514 ( 5.073 0.805 -0.260) 5.143 1.864 ( -10.854 -0.733 0.955) 10.920 2.193 ( 7.240 -3.350 0.788) 8.017 2.441 ( 1.581 0.194 -2.104) 2.638 2.531 ( -4.119 -0.004 4.195) 5.879 2.608 ( -5.714 -2.647 -1.945) 6.591 2.821 ( 9.762 -2.617 1.154) 10.172 3.027 ( 1.985 0.084 -1.587) 2.543 3.076 ( -2.207 -2.798 -2.535) 4.373 3.119 ( -3.342 -1.627 0.300) 3.729 4.697 ( 6.674 -2.242 0.048) 7.040 5.091 ( -11.798 -9.965 -0.096) 15.443 6.018 ( -0.974 -2.944 0.211) 3.108 6.097 ( -4.772 -3.814 0.563) 6.135 7.261 ( 4.018 4.670 -3.141) 6.915 7.406 ( -3.020 0.945 -1.291) 3.418 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -1.559 3.759 0.040) 4.069 1.413 ( 1.559 3.759 0.040) 4.069 1.656 ( -9.105 0.185 0.169) 9.109 1.656 ( 9.105 0.185 0.169) 9.109 2.356 ( -8.235 -6.329 1.998) 10.576 2.356 ( 8.235 -6.329 1.998) 10.576 2.527 ( -3.016 2.131 -2.005) 4.202 2.527 ( 3.016 2.131 -2.005) 4.202 2.993 ( -6.958 -3.493 1.927) 8.021 2.993 ( 6.958 -3.493 1.927) 8.021 3.061 ( -1.674 -0.783 -2.876) 3.419 3.061 ( 1.674 -0.783 -2.876) 3.419 4.868 ( -10.089 -6.414 -0.044) 11.955 4.868 ( 10.089 -6.414 -0.044) 11.955 6.028 ( -2.006 -2.792 0.456) 3.468 6.028 ( 2.006 -2.792 0.456) 3.468 7.338 ( -3.671 3.100 -2.268) 5.313 7.338 ( 3.671 3.100 -2.268) 5.313 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 3.495 3.495 -0.240) 4.948 1.493 ( 3.714 3.714 1.146) 5.376 1.523 ( 1.151 1.151 -0.706) 1.774 1.779 ( -6.756 -6.756 1.076) 9.614 2.184 ( 2.228 2.228 0.092) 3.152 2.372 ( -5.615 -5.615 0.478) 7.955 2.524 ( 1.076 1.076 0.131) 1.527 2.597 ( -1.332 -1.332 -3.407) 3.894 2.840 ( 4.225 4.225 2.173) 6.357 3.023 ( -2.935 -2.935 2.427) 4.809 3.037 ( 0.826 0.826 -1.977) 2.297 3.085 ( -1.700 -1.700 -3.474) 4.225 4.695 ( 1.902 1.902 -0.070) 2.691 4.910 ( -8.072 -8.072 -0.144) 11.416 5.978 ( -0.953 -0.953 0.693) 1.515 6.026 ( -3.049 -3.049 1.005) 4.427 7.333 ( 2.763 2.763 -2.928) 4.883 7.406 ( -0.833 -0.833 -1.911) 2.245 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -1.770 3.733 0.084) 4.133 1.491 ( 1.770 3.733 0.084) 4.133 1.632 ( -7.201 -2.224 0.711) 7.570 1.632 ( 7.201 -2.224 0.711) 7.570 2.262 ( -5.022 -2.878 0.314) 5.797 2.262 ( 5.022 -2.878 0.314) 5.797 2.558 ( -2.098 0.855 -2.390) 3.293 2.558 ( 2.098 0.855 -2.390) 3.293 2.942 ( -5.028 -1.446 3.475) 6.280 2.942 ( 5.028 -1.446 3.475) 6.280 3.057 ( -1.115 0.090 -3.504) 3.679 3.057 ( 1.115 0.090 -3.504) 3.679 4.771 ( -5.542 -3.333 -0.155) 6.468 4.771 ( 5.542 -3.333 -0.155) 6.468 5.981 ( -1.295 -1.712 1.031) 2.382 5.981 ( 1.295 -1.712 1.031) 2.382 7.378 ( -1.800 1.131 -2.490) 3.274 7.378 ( 1.800 1.131 -2.490) 3.274 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.94e-05 1.94e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -0.000 -0.000 -1.044) 1.044 1.544 ( 0.000 0.000 -1.044) 1.044 1.593 ( -0.000 -0.000 2.072) 2.072 1.593 ( 0.000 0.000 2.072) 2.072 2.235 ( 0.000 0.000 -0.161) 0.161 2.235 ( 0.000 0.000 -0.161) 0.161 2.565 ( 0.000 0.000 -2.988) 2.988 2.565 ( 0.000 0.000 -2.988) 2.988 2.929 ( 0.000 0.000 4.444) 4.444 2.929 ( 0.000 0.000 4.444) 4.444 3.059 ( 0.000 0.000 -3.873) 3.873 3.059 ( 0.000 0.000 -3.873) 3.873 4.736 ( 0.000 0.000 -0.222) 0.222 4.736 ( 0.000 0.000 -0.222) 0.222 5.964 ( 0.000 0.000 1.255) 1.255 5.964 ( 0.000 0.000 1.255) 1.255 7.389 ( 0.000 0.000 -2.566) 2.566 7.389 ( 0.000 0.000 -2.566) 2.566 =================== 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 3/18144 10.0 194.745 194.745 114.162 0.000 0.000 0.000 3/18144 20.0 31.070 31.070 14.237 0.000 0.000 0.000 3/18144 30.0 13.670 13.670 5.597 0.000 0.000 0.000 3/18144 40.0 8.785 8.785 3.443 0.000 0.000 0.000 3/18144 50.0 6.541 6.541 2.525 0.000 0.000 0.000 3/18144 60.0 5.239 5.239 2.014 0.000 0.000 0.000 3/18144 70.0 4.385 4.385 1.686 0.000 0.000 0.000 3/18144 80.0 3.781 3.781 1.455 0.000 0.000 0.000 3/18144 90.0 3.329 3.329 1.284 0.000 0.000 0.000 3/18144 100.0 2.978 2.978 1.150 0.000 0.000 0.000 3/18144 110.0 2.697 2.697 1.044 0.000 0.000 0.000 3/18144 120.0 2.466 2.466 0.956 0.000 0.000 0.000 3/18144 130.0 2.273 2.273 0.882 0.000 0.000 0.000 3/18144 140.0 2.109 2.109 0.819 0.000 0.000 0.000 3/18144 150.0 1.967 1.967 0.765 0.000 0.000 0.000 3/18144 160.0 1.844 1.844 0.718 0.000 0.000 0.000 3/18144 170.0 1.735 1.735 0.676 0.000 0.000 0.000 3/18144 180.0 1.639 1.639 0.639 0.000 0.000 0.000 3/18144 190.0 1.553 1.553 0.606 0.000 0.000 0.000 3/18144 200.0 1.475 1.475 0.576 0.000 0.000 0.000 3/18144 210.0 1.405 1.405 0.549 0.000 0.000 0.000 3/18144 220.0 1.342 1.342 0.524 0.000 0.000 0.000 3/18144 230.0 1.284 1.284 0.502 0.000 0.000 0.000 3/18144 240.0 1.230 1.230 0.481 0.000 0.000 0.000 3/18144 250.0 1.182 1.182 0.462 0.000 0.000 0.000 3/18144 260.0 1.136 1.136 0.445 0.000 0.000 0.000 3/18144 270.0 1.094 1.094 0.428 0.000 0.000 0.000 3/18144 280.0 1.055 1.055 0.413 0.000 0.000 0.000 3/18144 290.0 1.019 1.019 0.399 0.000 0.000 0.000 3/18144 300.0 0.985 0.985 0.386 0.000 0.000 0.000 3/18144 310.0 0.954 0.954 0.374 0.000 0.000 0.000 3/18144 320.0 0.924 0.924 0.362 0.000 0.000 0.000 3/18144 330.0 0.896 0.896 0.351 0.000 0.000 0.000 3/18144 340.0 0.870 0.870 0.341 0.000 0.000 0.000 3/18144 350.0 0.845 0.845 0.331 0.000 0.000 0.000 3/18144 360.0 0.822 0.822 0.322 0.000 0.000 0.000 3/18144 370.0 0.800 0.800 0.313 0.000 0.000 0.000 3/18144 380.0 0.779 0.779 0.305 0.000 0.000 0.000 3/18144 390.0 0.759 0.759 0.297 0.000 0.000 0.000 3/18144 400.0 0.740 0.740 0.290 0.000 0.000 0.000 3/18144 410.0 0.722 0.722 0.283 0.000 0.000 0.000 3/18144 420.0 0.705 0.705 0.276 0.000 0.000 0.000 3/18144 430.0 0.689 0.689 0.270 0.000 0.000 0.000 3/18144 440.0 0.673 0.673 0.264 0.000 0.000 0.000 3/18144 450.0 0.658 0.658 0.258 0.000 0.000 0.000 3/18144 460.0 0.644 0.644 0.252 0.000 0.000 0.000 3/18144 470.0 0.630 0.630 0.247 0.000 0.000 0.000 3/18144 480.0 0.617 0.617 0.242 0.000 0.000 0.000 3/18144 490.0 0.604 0.604 0.237 0.000 0.000 0.000 3/18144 500.0 0.592 0.592 0.232 0.000 0.000 0.000 3/18144 510.0 0.581 0.581 0.228 0.000 0.000 0.000 3/18144 520.0 0.570 0.570 0.223 0.000 0.000 0.000 3/18144 530.0 0.559 0.559 0.219 0.000 0.000 0.000 3/18144 540.0 0.549 0.549 0.215 0.000 0.000 0.000 3/18144 550.0 0.539 0.539 0.211 0.000 0.000 0.000 3/18144 560.0 0.529 0.529 0.208 0.000 0.000 0.000 3/18144 570.0 0.520 0.520 0.204 0.000 0.000 0.000 3/18144 580.0 0.511 0.511 0.200 0.000 0.000 0.000 3/18144 590.0 0.502 0.502 0.197 0.000 0.000 0.000 3/18144 600.0 0.494 0.494 0.194 0.000 0.000 0.000 3/18144 610.0 0.486 0.486 0.191 0.000 0.000 0.000 3/18144 620.0 0.478 0.478 0.188 0.000 0.000 0.000 3/18144 630.0 0.470 0.470 0.185 0.000 0.000 0.000 3/18144 640.0 0.463 0.463 0.182 0.000 0.000 0.000 3/18144 650.0 0.456 0.456 0.179 0.000 0.000 0.000 3/18144 660.0 0.449 0.449 0.176 0.000 0.000 0.000 3/18144 670.0 0.442 0.442 0.174 0.000 0.000 0.000 3/18144 680.0 0.436 0.436 0.171 0.000 0.000 0.000 3/18144 690.0 0.430 0.430 0.169 0.000 0.000 0.000 3/18144 700.0 0.423 0.423 0.166 0.000 0.000 0.000 3/18144 710.0 0.418 0.418 0.164 0.000 0.000 0.000 3/18144 720.0 0.412 0.412 0.162 0.000 0.000 0.000 3/18144 730.0 0.406 0.406 0.159 0.000 0.000 0.000 3/18144 740.0 0.401 0.401 0.157 0.000 0.000 0.000 3/18144 750.0 0.395 0.395 0.155 0.000 0.000 0.000 3/18144 760.0 0.390 0.390 0.153 0.000 0.000 0.000 3/18144 770.0 0.385 0.385 0.151 0.000 0.000 0.000 3/18144 780.0 0.380 0.380 0.149 0.000 0.000 0.000 3/18144 790.0 0.375 0.375 0.147 0.000 0.000 0.000 3/18144 800.0 0.371 0.371 0.145 0.000 0.000 0.000 3/18144 810.0 0.366 0.366 0.144 0.000 0.000 0.000 3/18144 820.0 0.362 0.362 0.142 0.000 0.000 0.000 3/18144 830.0 0.357 0.357 0.140 0.000 0.000 0.000 3/18144 840.0 0.353 0.353 0.139 0.000 0.000 0.000 3/18144 850.0 0.349 0.349 0.137 0.000 0.000 0.000 3/18144 860.0 0.345 0.345 0.135 0.000 0.000 0.000 3/18144 870.0 0.341 0.341 0.134 0.000 0.000 0.000 3/18144 880.0 0.337 0.337 0.132 0.000 0.000 0.000 3/18144 890.0 0.333 0.333 0.131 0.000 0.000 0.000 3/18144 900.0 0.329 0.329 0.129 0.000 0.000 0.000 3/18144 910.0 0.326 0.326 0.128 0.000 0.000 0.000 3/18144 920.0 0.322 0.322 0.127 0.000 0.000 0.000 3/18144 930.0 0.319 0.319 0.125 0.000 0.000 0.000 3/18144 940.0 0.315 0.315 0.124 0.000 0.000 0.000 3/18144 950.0 0.312 0.312 0.123 0.000 0.000 0.000 3/18144 960.0 0.309 0.309 0.121 0.000 0.000 0.000 3/18144 970.0 0.306 0.306 0.120 0.000 0.000 0.000 3/18144 980.0 0.303 0.303 0.119 0.000 0.000 0.000 3/18144 990.0 0.300 0.300 0.118 0.000 0.000 0.000 3/18144 1000.0 0.297 0.297 0.116 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:16:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|