----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:43:34]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.707651530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.707651530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.027264470000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 *3 O 0.00000000000000 0.50000000000000 0.92376663358799 15.999 4 O 0.50000000000000 0.00000000000000 0.07623336641201 15.999 *5 O 0.00000000000000 0.50000000000000 0.56094333204289 15.999 6 O 0.50000000000000 0.00000000000000 0.43905666795711 15.999 *7 O 0.00000000000000 0.00000000000000 0.75034595516671 15.999 8 O 0.50000000000000 0.50000000000000 0.75034595516671 15.999 9 O 0.50000000000000 0.50000000000000 0.24965404483329 15.999 10 O 0.00000000000000 0.00000000000000 0.24965404483329 15.999 *11 Ti 0.00000000000000 0.50000000000000 0.70946063622445 47.867 12 Ti 0.50000000000000 0.00000000000000 0.29053936377555 47.867 *13 Nd 0.00000000000000 0.50000000000000 0.11628278607977 144.242 14 Nd 0.50000000000000 0.00000000000000 0.88371721392023 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.707651530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.707651530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.027264470000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 *3 O 0.00000000000000 0.50000000000000 0.92376663358799 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.07623336641201 15.999 > 4 *5 O 0.00000000000000 0.50000000000000 0.56094333204289 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.43905666795711 15.999 > 6 *7 O 0.00000000000000 0.00000000000000 0.75034595516671 15.999 > 7 8 O 0.50000000000000 0.50000000000000 0.75034595516671 15.999 > 8 9 O 0.50000000000000 0.50000000000000 0.24965404483329 15.999 > 9 10 O 0.00000000000000 0.00000000000000 0.24965404483329 15.999 > 10 *11 Ti 0.00000000000000 0.50000000000000 0.70946063622445 47.867 > 11 12 Ti 0.50000000000000 0.00000000000000 0.29053936377555 47.867 > 12 *13 Nd 0.00000000000000 0.50000000000000 0.11628278607977 144.242 > 13 14 Nd 0.50000000000000 0.00000000000000 0.88371721392023 144.242 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.122954590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.122954590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.027264470000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *19 O 0.00000000000000 0.16666666666667 0.92376663358799 15.999 > 3 20 O 0.33333333333333 0.16666666666667 0.92376663358799 15.999 > 3 21 O 0.66666666666667 0.16666666666667 0.92376663358799 15.999 > 3 22 O 0.00000000000000 0.50000000000000 0.92376663358799 15.999 > 3 23 O 0.33333333333333 0.50000000000000 0.92376663358799 15.999 > 3 24 O 0.66666666666667 0.50000000000000 0.92376663358799 15.999 > 3 25 O 0.00000000000000 0.83333333333333 0.92376663358799 15.999 > 3 26 O 0.33333333333333 0.83333333333333 0.92376663358799 15.999 > 3 27 O 0.66666666666667 0.83333333333333 0.92376663358799 15.999 > 3 28 O 0.16666666666667 0.00000000000000 0.07623336641201 15.999 > 4 29 O 0.50000000000000 0.00000000000000 0.07623336641201 15.999 > 4 30 O 0.83333333333333 0.00000000000000 0.07623336641201 15.999 > 4 31 O 0.16666666666667 0.33333333333333 0.07623336641201 15.999 > 4 32 O 0.50000000000000 0.33333333333333 0.07623336641201 15.999 > 4 33 O 0.83333333333333 0.33333333333333 0.07623336641201 15.999 > 4 34 O 0.16666666666667 0.66666666666667 0.07623336641201 15.999 > 4 35 O 0.50000000000000 0.66666666666667 0.07623336641201 15.999 > 4 36 O 0.83333333333333 0.66666666666667 0.07623336641201 15.999 > 4 *37 O 0.00000000000000 0.16666666666667 0.56094333204289 15.999 > 5 38 O 0.33333333333333 0.16666666666667 0.56094333204289 15.999 > 5 39 O 0.66666666666667 0.16666666666667 0.56094333204289 15.999 > 5 40 O 0.00000000000000 0.50000000000000 0.56094333204289 15.999 > 5 41 O 0.33333333333333 0.50000000000000 0.56094333204289 15.999 > 5 42 O 0.66666666666667 0.50000000000000 0.56094333204289 15.999 > 5 43 O 0.00000000000000 0.83333333333333 0.56094333204289 15.999 > 5 44 O 0.33333333333333 0.83333333333333 0.56094333204289 15.999 > 5 45 O 0.66666666666667 0.83333333333333 0.56094333204289 15.999 > 5 46 O 0.16666666666667 0.00000000000000 0.43905666795711 15.999 > 6 47 O 0.50000000000000 0.00000000000000 0.43905666795711 15.999 > 6 48 O 0.83333333333333 0.00000000000000 0.43905666795711 15.999 > 6 49 O 0.16666666666667 0.33333333333333 0.43905666795711 15.999 > 6 50 O 0.50000000000000 0.33333333333333 0.43905666795711 15.999 > 6 51 O 0.83333333333333 0.33333333333333 0.43905666795711 15.999 > 6 52 O 0.16666666666667 0.66666666666667 0.43905666795711 15.999 > 6 53 O 0.50000000000000 0.66666666666667 0.43905666795711 15.999 > 6 54 O 0.83333333333333 0.66666666666667 0.43905666795711 15.999 > 6 *55 O 0.00000000000000 0.00000000000000 0.75034595516671 15.999 > 7 56 O 0.33333333333333 0.00000000000000 0.75034595516671 15.999 > 7 57 O 0.66666666666667 0.00000000000000 0.75034595516671 15.999 > 7 58 O 0.00000000000000 0.33333333333333 0.75034595516671 15.999 > 7 59 O 0.33333333333333 0.33333333333333 0.75034595516671 15.999 > 7 60 O 0.66666666666667 0.33333333333333 0.75034595516671 15.999 > 7 61 O 0.00000000000000 0.66666666666667 0.75034595516671 15.999 > 7 62 O 0.33333333333333 0.66666666666667 0.75034595516671 15.999 > 7 63 O 0.66666666666667 0.66666666666667 0.75034595516671 15.999 > 7 64 O 0.16666666666667 0.16666666666667 0.75034595516671 15.999 > 8 65 O 0.50000000000000 0.16666666666667 0.75034595516671 15.999 > 8 66 O 0.83333333333333 0.16666666666667 0.75034595516671 15.999 > 8 67 O 0.16666666666667 0.50000000000000 0.75034595516671 15.999 > 8 68 O 0.50000000000000 0.50000000000000 0.75034595516671 15.999 > 8 69 O 0.83333333333333 0.50000000000000 0.75034595516671 15.999 > 8 70 O 0.16666666666667 0.83333333333333 0.75034595516671 15.999 > 8 71 O 0.50000000000000 0.83333333333333 0.75034595516671 15.999 > 8 72 O 0.83333333333333 0.83333333333333 0.75034595516671 15.999 > 8 73 O 0.16666666666667 0.16666666666667 0.24965404483329 15.999 > 9 74 O 0.50000000000000 0.16666666666667 0.24965404483329 15.999 > 9 75 O 0.83333333333333 0.16666666666667 0.24965404483329 15.999 > 9 76 O 0.16666666666667 0.50000000000000 0.24965404483329 15.999 > 9 77 O 0.50000000000000 0.50000000000000 0.24965404483329 15.999 > 9 78 O 0.83333333333333 0.50000000000000 0.24965404483329 15.999 > 9 79 O 0.16666666666667 0.83333333333333 0.24965404483329 15.999 > 9 80 O 0.50000000000000 0.83333333333333 0.24965404483329 15.999 > 9 81 O 0.83333333333333 0.83333333333333 0.24965404483329 15.999 > 9 82 O 0.00000000000000 0.00000000000000 0.24965404483329 15.999 > 10 83 O 0.33333333333333 0.00000000000000 0.24965404483329 15.999 > 10 84 O 0.66666666666667 0.00000000000000 0.24965404483329 15.999 > 10 85 O 0.00000000000000 0.33333333333333 0.24965404483329 15.999 > 10 86 O 0.33333333333333 0.33333333333333 0.24965404483329 15.999 > 10 87 O 0.66666666666667 0.33333333333333 0.24965404483329 15.999 > 10 88 O 0.00000000000000 0.66666666666667 0.24965404483329 15.999 > 10 89 O 0.33333333333333 0.66666666666667 0.24965404483329 15.999 > 10 90 O 0.66666666666667 0.66666666666667 0.24965404483329 15.999 > 10 *91 Ti 0.00000000000000 0.16666666666667 0.70946063622445 47.867 > 11 92 Ti 0.33333333333333 0.16666666666667 0.70946063622445 47.867 > 11 93 Ti 0.66666666666667 0.16666666666667 0.70946063622445 47.867 > 11 94 Ti 0.00000000000000 0.50000000000000 0.70946063622445 47.867 > 11 95 Ti 0.33333333333333 0.50000000000000 0.70946063622445 47.867 > 11 96 Ti 0.66666666666667 0.50000000000000 0.70946063622445 47.867 > 11 97 Ti 0.00000000000000 0.83333333333333 0.70946063622445 47.867 > 11 98 Ti 0.33333333333333 0.83333333333333 0.70946063622445 47.867 > 11 99 Ti 0.66666666666667 0.83333333333333 0.70946063622445 47.867 > 11 100 Ti 0.16666666666667 0.00000000000000 0.29053936377555 47.867 > 12 101 Ti 0.50000000000000 0.00000000000000 0.29053936377555 47.867 > 12 102 Ti 0.83333333333333 0.00000000000000 0.29053936377555 47.867 > 12 103 Ti 0.16666666666667 0.33333333333333 0.29053936377555 47.867 > 12 104 Ti 0.50000000000000 0.33333333333333 0.29053936377555 47.867 > 12 105 Ti 0.83333333333333 0.33333333333333 0.29053936377555 47.867 > 12 106 Ti 0.16666666666667 0.66666666666667 0.29053936377555 47.867 > 12 107 Ti 0.50000000000000 0.66666666666667 0.29053936377555 47.867 > 12 108 Ti 0.83333333333333 0.66666666666667 0.29053936377555 47.867 > 12 *109 Nd 0.00000000000000 0.16666666666667 0.11628278607977 144.242 > 13 110 Nd 0.33333333333333 0.16666666666667 0.11628278607977 144.242 > 13 111 Nd 0.66666666666667 0.16666666666667 0.11628278607977 144.242 > 13 112 Nd 0.00000000000000 0.50000000000000 0.11628278607977 144.242 > 13 113 Nd 0.33333333333333 0.50000000000000 0.11628278607977 144.242 > 13 114 Nd 0.66666666666667 0.50000000000000 0.11628278607977 144.242 > 13 115 Nd 0.00000000000000 0.83333333333333 0.11628278607977 144.242 > 13 116 Nd 0.33333333333333 0.83333333333333 0.11628278607977 144.242 > 13 117 Nd 0.66666666666667 0.83333333333333 0.11628278607977 144.242 > 13 118 Nd 0.16666666666667 0.00000000000000 0.88371721392023 144.242 > 14 119 Nd 0.50000000000000 0.00000000000000 0.88371721392023 144.242 > 14 120 Nd 0.83333333333333 0.00000000000000 0.88371721392023 144.242 > 14 121 Nd 0.16666666666667 0.33333333333333 0.88371721392023 144.242 > 14 122 Nd 0.50000000000000 0.33333333333333 0.88371721392023 144.242 > 14 123 Nd 0.83333333333333 0.33333333333333 0.88371721392023 144.242 > 14 124 Nd 0.16666666666667 0.66666666666667 0.88371721392023 144.242 > 14 125 Nd 0.50000000000000 0.66666666666667 0.88371721392023 144.242 > 14 126 Nd 0.83333333333333 0.66666666666667 0.88371721392023 144.242 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1324900 0.0000000 0.0000000 0.0000000 5.1324900 0.0000000 0.0000000 0.0000000 4.6865983 -------------------------- Born effective charges -------------------------- 1 Li 1.0002952 0.0000000 0.0000000 0.0000000 1.0002952 0.0000000 0.0000000 0.0000000 1.4565151 2 Li 1.0002952 0.0000000 0.0000000 0.0000000 1.0002952 0.0000000 0.0000000 0.0000000 1.4565151 3 O -2.4354976 0.0000000 0.0000000 0.0000000 -2.4354976 0.0000000 0.0000000 0.0000000 -2.6165555 4 O -2.4354976 0.0000000 0.0000000 0.0000000 -2.4354976 0.0000000 0.0000000 0.0000000 -2.6165555 5 O -1.2513628 0.0000000 0.0000000 0.0000000 -1.2513628 0.0000000 0.0000000 0.0000000 -3.7605664 6 O -1.2513628 0.0000000 0.0000000 0.0000000 -1.2513628 0.0000000 0.0000000 0.0000000 -3.7605664 7 O -2.0281584 0.0000000 0.0000000 0.0000000 -4.9318332 0.0000000 0.0000000 0.0000000 -1.5716532 8 O -4.9318332 0.0000000 0.0000000 0.0000000 -2.0281584 0.0000000 0.0000000 0.0000000 -1.5716532 9 O -2.0281584 0.0000000 0.0000000 0.0000000 -4.9318332 0.0000000 0.0000000 0.0000000 -1.5716532 10 O -4.9318332 0.0000000 0.0000000 0.0000000 -2.0281584 0.0000000 0.0000000 0.0000000 -1.5716532 11 Ti 6.0028177 0.0000000 0.0000000 0.0000000 6.0028177 0.0000000 0.0000000 0.0000000 4.4033178 12 Ti 6.0028177 0.0000000 0.0000000 0.0000000 6.0028177 0.0000000 0.0000000 0.0000000 4.4033178 13 Nd 3.6437391 0.0000000 0.0000000 0.0000000 3.6437391 0.0000000 0.0000000 0.0000000 3.6605954 14 Nd 3.6437391 0.0000000 0.0000000 0.0000000 3.6437391 0.0000000 0.0000000 0.0000000 3.6605954 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 612 Number of blocks in projector: 619 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: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (612, 599), data: False |-- (56, 56), data: True |-- (136, 130), data: True |-- (196, 196), data: True |-- (224, 217), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.536 Solver_block: 160 / 160 - Time: 0.374 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.923 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 612 Number of blocks in projector: 619 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: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (612, 599), data: False |-- (56, 56), data: True |-- (136, 130), data: True |-- (196, 196), data: True |-- (224, 217), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:43:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:43:44]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.707651530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.707651530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.027264470000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 O 0.00000000000000 0.50000000000000 0.92376663358799 15.999 4 O 0.50000000000000 0.00000000000000 0.07623336641201 15.999 5 O 0.00000000000000 0.50000000000000 0.56094333204289 15.999 6 O 0.50000000000000 0.00000000000000 0.43905666795711 15.999 7 O 0.00000000000000 0.00000000000000 0.75034595516671 15.999 8 O 0.50000000000000 0.50000000000000 0.75034595516671 15.999 9 O 0.50000000000000 0.50000000000000 0.24965404483329 15.999 10 O 0.00000000000000 0.00000000000000 0.24965404483329 15.999 11 Ti 0.00000000000000 0.50000000000000 0.70946063622445 47.867 12 Ti 0.50000000000000 0.00000000000000 0.29053936377555 47.867 13 Nd 0.00000000000000 0.50000000000000 0.11628278607977 144.242 14 Nd 0.50000000000000 0.00000000000000 0.88371721392023 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.122954590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.122954590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.027264470000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 19 O 0.00000000000000 0.16666666666667 0.92376663358799 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.92376663358799 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.92376663358799 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.92376663358799 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.92376663358799 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.92376663358799 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.92376663358799 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.92376663358799 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.92376663358799 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.07623336641201 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.07623336641201 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.07623336641201 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.07623336641201 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.07623336641201 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.07623336641201 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.07623336641201 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.07623336641201 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.07623336641201 15.999 > 28 37 O 0.00000000000000 0.16666666666667 0.56094333204289 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.56094333204289 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.56094333204289 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.56094333204289 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.56094333204289 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.56094333204289 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.56094333204289 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.56094333204289 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.56094333204289 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.43905666795711 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.43905666795711 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.43905666795711 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.43905666795711 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.43905666795711 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.43905666795711 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.43905666795711 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.43905666795711 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.43905666795711 15.999 > 46 55 O 0.00000000000000 0.00000000000000 0.75034595516671 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.75034595516671 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.75034595516671 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.75034595516671 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.75034595516671 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.75034595516671 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.75034595516671 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.75034595516671 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.75034595516671 15.999 > 55 64 O 0.16666666666667 0.16666666666667 0.75034595516671 15.999 > 64 65 O 0.50000000000000 0.16666666666667 0.75034595516671 15.999 > 64 66 O 0.83333333333333 0.16666666666667 0.75034595516671 15.999 > 64 67 O 0.16666666666667 0.50000000000000 0.75034595516671 15.999 > 64 68 O 0.50000000000000 0.50000000000000 0.75034595516671 15.999 > 64 69 O 0.83333333333333 0.50000000000000 0.75034595516671 15.999 > 64 70 O 0.16666666666667 0.83333333333333 0.75034595516671 15.999 > 64 71 O 0.50000000000000 0.83333333333333 0.75034595516671 15.999 > 64 72 O 0.83333333333333 0.83333333333333 0.75034595516671 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.24965404483329 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.24965404483329 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.24965404483329 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.24965404483329 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.24965404483329 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.24965404483329 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.24965404483329 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.24965404483329 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.24965404483329 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.24965404483329 15.999 > 82 83 O 0.33333333333333 0.00000000000000 0.24965404483329 15.999 > 82 84 O 0.66666666666667 0.00000000000000 0.24965404483329 15.999 > 82 85 O 0.00000000000000 0.33333333333333 0.24965404483329 15.999 > 82 86 O 0.33333333333333 0.33333333333333 0.24965404483329 15.999 > 82 87 O 0.66666666666667 0.33333333333333 0.24965404483329 15.999 > 82 88 O 0.00000000000000 0.66666666666667 0.24965404483329 15.999 > 82 89 O 0.33333333333333 0.66666666666667 0.24965404483329 15.999 > 82 90 O 0.66666666666667 0.66666666666667 0.24965404483329 15.999 > 82 91 Ti 0.00000000000000 0.16666666666667 0.70946063622445 47.867 > 91 92 Ti 0.33333333333333 0.16666666666667 0.70946063622445 47.867 > 91 93 Ti 0.66666666666667 0.16666666666667 0.70946063622445 47.867 > 91 94 Ti 0.00000000000000 0.50000000000000 0.70946063622445 47.867 > 91 95 Ti 0.33333333333333 0.50000000000000 0.70946063622445 47.867 > 91 96 Ti 0.66666666666667 0.50000000000000 0.70946063622445 47.867 > 91 97 Ti 0.00000000000000 0.83333333333333 0.70946063622445 47.867 > 91 98 Ti 0.33333333333333 0.83333333333333 0.70946063622445 47.867 > 91 99 Ti 0.66666666666667 0.83333333333333 0.70946063622445 47.867 > 91 100 Ti 0.16666666666667 0.00000000000000 0.29053936377555 47.867 > 100 101 Ti 0.50000000000000 0.00000000000000 0.29053936377555 47.867 > 100 102 Ti 0.83333333333333 0.00000000000000 0.29053936377555 47.867 > 100 103 Ti 0.16666666666667 0.33333333333333 0.29053936377555 47.867 > 100 104 Ti 0.50000000000000 0.33333333333333 0.29053936377555 47.867 > 100 105 Ti 0.83333333333333 0.33333333333333 0.29053936377555 47.867 > 100 106 Ti 0.16666666666667 0.66666666666667 0.29053936377555 47.867 > 100 107 Ti 0.50000000000000 0.66666666666667 0.29053936377555 47.867 > 100 108 Ti 0.83333333333333 0.66666666666667 0.29053936377555 47.867 > 100 109 Nd 0.00000000000000 0.16666666666667 0.11628278607977 144.242 > 109 110 Nd 0.33333333333333 0.16666666666667 0.11628278607977 144.242 > 109 111 Nd 0.66666666666667 0.16666666666667 0.11628278607977 144.242 > 109 112 Nd 0.00000000000000 0.50000000000000 0.11628278607977 144.242 > 109 113 Nd 0.33333333333333 0.50000000000000 0.11628278607977 144.242 > 109 114 Nd 0.66666666666667 0.50000000000000 0.11628278607977 144.242 > 109 115 Nd 0.00000000000000 0.83333333333333 0.11628278607977 144.242 > 109 116 Nd 0.33333333333333 0.83333333333333 0.11628278607977 144.242 > 109 117 Nd 0.66666666666667 0.83333333333333 0.11628278607977 144.242 > 109 118 Nd 0.16666666666667 0.00000000000000 0.88371721392023 144.242 > 118 119 Nd 0.50000000000000 0.00000000000000 0.88371721392023 144.242 > 118 120 Nd 0.83333333333333 0.00000000000000 0.88371721392023 144.242 > 118 121 Nd 0.16666666666667 0.33333333333333 0.88371721392023 144.242 > 118 122 Nd 0.50000000000000 0.33333333333333 0.88371721392023 144.242 > 118 123 Nd 0.83333333333333 0.33333333333333 0.88371721392023 144.242 > 118 124 Nd 0.16666666666667 0.66666666666667 0.88371721392023 144.242 > 118 125 Nd 0.50000000000000 0.66666666666667 0.88371721392023 144.242 > 118 126 Nd 0.83333333333333 0.66666666666667 0.88371721392023 144.242 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1324900 0.0000000 0.0000000 0.0000000 5.1324900 0.0000000 0.0000000 0.0000000 4.6865983 -------------------------- Born effective charges -------------------------- 1 Li 1.0002952 0.0000000 0.0000000 0.0000000 1.0002952 0.0000000 0.0000000 0.0000000 1.4565151 2 Li 1.0002952 0.0000000 0.0000000 0.0000000 1.0002952 0.0000000 0.0000000 0.0000000 1.4565151 3 O -2.4354976 0.0000000 0.0000000 0.0000000 -2.4354976 0.0000000 0.0000000 0.0000000 -2.6165555 4 O -2.4354976 0.0000000 0.0000000 0.0000000 -2.4354976 0.0000000 0.0000000 0.0000000 -2.6165555 5 O -1.2513628 0.0000000 0.0000000 0.0000000 -1.2513628 0.0000000 0.0000000 0.0000000 -3.7605664 6 O -1.2513628 0.0000000 0.0000000 0.0000000 -1.2513628 0.0000000 0.0000000 0.0000000 -3.7605664 7 O -2.0281584 0.0000000 0.0000000 0.0000000 -4.9318332 0.0000000 0.0000000 0.0000000 -1.5716532 8 O -4.9318332 0.0000000 0.0000000 0.0000000 -2.0281584 0.0000000 0.0000000 0.0000000 -1.5716532 9 O -2.0281584 0.0000000 0.0000000 0.0000000 -4.9318332 0.0000000 0.0000000 0.0000000 -1.5716532 10 O -4.9318332 0.0000000 0.0000000 0.0000000 -2.0281584 0.0000000 0.0000000 0.0000000 -1.5716532 11 Ti 6.0028177 0.0000000 0.0000000 0.0000000 6.0028177 0.0000000 0.0000000 0.0000000 4.4033178 12 Ti 6.0028177 0.0000000 0.0000000 0.0000000 6.0028177 0.0000000 0.0000000 0.0000000 4.4033178 13 Nd 3.6437391 0.0000000 0.0000000 0.0000000 3.6437391 0.0000000 0.0000000 0.0000000 3.6605954 14 Nd 3.6437391 0.0000000 0.0000000 0.0000000 3.6437391 0.0000000 0.0000000 0.0000000 3.6605954 ---------------------------------------------------------------------------- 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[ 19, 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, 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[ 109, 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 2026-01-07 23:43:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:43:57]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.707651530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.707651530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.027264470000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 O 0.00000000000000 0.50000000000000 0.92376663358799 15.999 4 O 0.50000000000000 0.00000000000000 0.07623336641201 15.999 5 O 0.00000000000000 0.50000000000000 0.56094333204289 15.999 6 O 0.50000000000000 0.00000000000000 0.43905666795711 15.999 7 O 0.00000000000000 0.00000000000000 0.75034595516671 15.999 8 O 0.50000000000000 0.50000000000000 0.75034595516671 15.999 9 O 0.50000000000000 0.50000000000000 0.24965404483329 15.999 10 O 0.00000000000000 0.00000000000000 0.24965404483329 15.999 11 Ti 0.00000000000000 0.50000000000000 0.70946063622445 47.867 12 Ti 0.50000000000000 0.00000000000000 0.29053936377555 47.867 13 Nd 0.00000000000000 0.50000000000000 0.11628278607977 144.242 14 Nd 0.50000000000000 0.00000000000000 0.88371721392023 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.122954590000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.122954590000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.027264470000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 19 O 0.00000000000000 0.16666666666667 0.92376663358799 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.92376663358799 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.92376663358799 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.92376663358799 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.92376663358799 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.92376663358799 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.92376663358799 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.92376663358799 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.92376663358799 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.07623336641201 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.07623336641201 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.07623336641201 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.07623336641201 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.07623336641201 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.07623336641201 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.07623336641201 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.07623336641201 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.07623336641201 15.999 > 28 37 O 0.00000000000000 0.16666666666667 0.56094333204289 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.56094333204289 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.56094333204289 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.56094333204289 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.56094333204289 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.56094333204289 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.56094333204289 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.56094333204289 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.56094333204289 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.43905666795711 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.43905666795711 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.43905666795711 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.43905666795711 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.43905666795711 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.43905666795711 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.43905666795711 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.43905666795711 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.43905666795711 15.999 > 46 55 O 0.00000000000000 0.00000000000000 0.75034595516671 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.75034595516671 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.75034595516671 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.75034595516671 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.75034595516671 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.75034595516671 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.75034595516671 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.75034595516671 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.75034595516671 15.999 > 55 64 O 0.16666666666667 0.16666666666667 0.75034595516671 15.999 > 64 65 O 0.50000000000000 0.16666666666667 0.75034595516671 15.999 > 64 66 O 0.83333333333333 0.16666666666667 0.75034595516671 15.999 > 64 67 O 0.16666666666667 0.50000000000000 0.75034595516671 15.999 > 64 68 O 0.50000000000000 0.50000000000000 0.75034595516671 15.999 > 64 69 O 0.83333333333333 0.50000000000000 0.75034595516671 15.999 > 64 70 O 0.16666666666667 0.83333333333333 0.75034595516671 15.999 > 64 71 O 0.50000000000000 0.83333333333333 0.75034595516671 15.999 > 64 72 O 0.83333333333333 0.83333333333333 0.75034595516671 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.24965404483329 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.24965404483329 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.24965404483329 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.24965404483329 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.24965404483329 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.24965404483329 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.24965404483329 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.24965404483329 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.24965404483329 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.24965404483329 15.999 > 82 83 O 0.33333333333333 0.00000000000000 0.24965404483329 15.999 > 82 84 O 0.66666666666667 0.00000000000000 0.24965404483329 15.999 > 82 85 O 0.00000000000000 0.33333333333333 0.24965404483329 15.999 > 82 86 O 0.33333333333333 0.33333333333333 0.24965404483329 15.999 > 82 87 O 0.66666666666667 0.33333333333333 0.24965404483329 15.999 > 82 88 O 0.00000000000000 0.66666666666667 0.24965404483329 15.999 > 82 89 O 0.33333333333333 0.66666666666667 0.24965404483329 15.999 > 82 90 O 0.66666666666667 0.66666666666667 0.24965404483329 15.999 > 82 91 Ti 0.00000000000000 0.16666666666667 0.70946063622445 47.867 > 91 92 Ti 0.33333333333333 0.16666666666667 0.70946063622445 47.867 > 91 93 Ti 0.66666666666667 0.16666666666667 0.70946063622445 47.867 > 91 94 Ti 0.00000000000000 0.50000000000000 0.70946063622445 47.867 > 91 95 Ti 0.33333333333333 0.50000000000000 0.70946063622445 47.867 > 91 96 Ti 0.66666666666667 0.50000000000000 0.70946063622445 47.867 > 91 97 Ti 0.00000000000000 0.83333333333333 0.70946063622445 47.867 > 91 98 Ti 0.33333333333333 0.83333333333333 0.70946063622445 47.867 > 91 99 Ti 0.66666666666667 0.83333333333333 0.70946063622445 47.867 > 91 100 Ti 0.16666666666667 0.00000000000000 0.29053936377555 47.867 > 100 101 Ti 0.50000000000000 0.00000000000000 0.29053936377555 47.867 > 100 102 Ti 0.83333333333333 0.00000000000000 0.29053936377555 47.867 > 100 103 Ti 0.16666666666667 0.33333333333333 0.29053936377555 47.867 > 100 104 Ti 0.50000000000000 0.33333333333333 0.29053936377555 47.867 > 100 105 Ti 0.83333333333333 0.33333333333333 0.29053936377555 47.867 > 100 106 Ti 0.16666666666667 0.66666666666667 0.29053936377555 47.867 > 100 107 Ti 0.50000000000000 0.66666666666667 0.29053936377555 47.867 > 100 108 Ti 0.83333333333333 0.66666666666667 0.29053936377555 47.867 > 100 109 Nd 0.00000000000000 0.16666666666667 0.11628278607977 144.242 > 109 110 Nd 0.33333333333333 0.16666666666667 0.11628278607977 144.242 > 109 111 Nd 0.66666666666667 0.16666666666667 0.11628278607977 144.242 > 109 112 Nd 0.00000000000000 0.50000000000000 0.11628278607977 144.242 > 109 113 Nd 0.33333333333333 0.50000000000000 0.11628278607977 144.242 > 109 114 Nd 0.66666666666667 0.50000000000000 0.11628278607977 144.242 > 109 115 Nd 0.00000000000000 0.83333333333333 0.11628278607977 144.242 > 109 116 Nd 0.33333333333333 0.83333333333333 0.11628278607977 144.242 > 109 117 Nd 0.66666666666667 0.83333333333333 0.11628278607977 144.242 > 109 118 Nd 0.16666666666667 0.00000000000000 0.88371721392023 144.242 > 118 119 Nd 0.50000000000000 0.00000000000000 0.88371721392023 144.242 > 118 120 Nd 0.83333333333333 0.00000000000000 0.88371721392023 144.242 > 118 121 Nd 0.16666666666667 0.33333333333333 0.88371721392023 144.242 > 118 122 Nd 0.50000000000000 0.33333333333333 0.88371721392023 144.242 > 118 123 Nd 0.83333333333333 0.33333333333333 0.88371721392023 144.242 > 118 124 Nd 0.16666666666667 0.66666666666667 0.88371721392023 144.242 > 118 125 Nd 0.50000000000000 0.66666666666667 0.88371721392023 144.242 > 118 126 Nd 0.83333333333333 0.66666666666667 0.88371721392023 144.242 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1324900 0.0000000 0.0000000 0.0000000 5.1324900 0.0000000 0.0000000 0.0000000 4.6865983 -------------------------- Born effective charges -------------------------- 1 Li 1.0002952 0.0000000 0.0000000 0.0000000 1.0002952 0.0000000 0.0000000 0.0000000 1.4565151 2 Li 1.0002952 0.0000000 0.0000000 0.0000000 1.0002952 0.0000000 0.0000000 0.0000000 1.4565151 3 O -2.4354976 0.0000000 0.0000000 0.0000000 -2.4354976 0.0000000 0.0000000 0.0000000 -2.6165555 4 O -2.4354976 0.0000000 0.0000000 0.0000000 -2.4354976 0.0000000 0.0000000 0.0000000 -2.6165555 5 O -1.2513628 0.0000000 0.0000000 0.0000000 -1.2513628 0.0000000 0.0000000 0.0000000 -3.7605664 6 O -1.2513628 0.0000000 0.0000000 0.0000000 -1.2513628 0.0000000 0.0000000 0.0000000 -3.7605664 7 O -2.0281584 0.0000000 0.0000000 0.0000000 -4.9318332 0.0000000 0.0000000 0.0000000 -1.5716532 8 O -4.9318332 0.0000000 0.0000000 0.0000000 -2.0281584 0.0000000 0.0000000 0.0000000 -1.5716532 9 O -2.0281584 0.0000000 0.0000000 0.0000000 -4.9318332 0.0000000 0.0000000 0.0000000 -1.5716532 10 O -4.9318332 0.0000000 0.0000000 0.0000000 -2.0281584 0.0000000 0.0000000 0.0000000 -1.5716532 11 Ti 6.0028177 0.0000000 0.0000000 0.0000000 6.0028177 0.0000000 0.0000000 0.0000000 4.4033178 12 Ti 6.0028177 0.0000000 0.0000000 0.0000000 6.0028177 0.0000000 0.0000000 0.0000000 4.4033178 13 Nd 3.6437391 0.0000000 0.0000000 0.0000000 3.6437391 0.0000000 0.0000000 0.0000000 3.6605954 14 Nd 3.6437391 0.0000000 0.0000000 0.0000000 3.6437391 0.0000000 0.0000000 0.0000000 3.6605954 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 13 13 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.76, Number of G-points: 287, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 -0.000 0.000) 0.000 2.111 ( -0.000 0.000 -0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.591 ( -0.000 0.000 -0.000) 0.000 4.371 ( 0.000 0.000 -0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 -0.000) 0.000 5.056 ( -0.000 0.000 0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 6.832 ( 0.000 -0.000 0.000) 0.000 6.832 ( -0.000 0.000 -0.000) 0.000 7.196 ( 0.000 0.000 0.000) 0.000 7.410 ( 0.000 0.000 -0.000) 0.000 7.550 ( 0.000 -0.000 0.000) 0.000 7.550 ( 0.000 -0.000 -0.000) 0.000 9.266 ( 0.000 0.000 0.000) 0.000 9.482 ( 0.000 0.000 -0.000) 0.000 9.520 ( 0.000 -0.000 0.000) 0.000 9.520 ( 0.000 -0.000 -0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 9.587 ( -0.000 0.000 0.000) 0.000 9.587 ( 0.000 -0.000 0.000) 0.000 10.875 ( -0.000 0.000 -0.000) 0.000 10.875 ( 0.000 0.000 -0.000) 0.000 12.647 ( 0.000 0.000 -0.000) 0.000 12.647 ( 0.000 0.000 0.000) 0.000 13.133 ( -0.000 0.000 0.000) 0.000 14.554 ( 0.000 -0.000 0.000) 0.000 14.554 ( -0.000 0.000 -0.000) 0.000 14.599 ( 0.000 0.000 0.000) 0.000 15.455 ( 0.000 0.000 0.000) 0.000 16.295 ( -0.000 0.000 0.000) 0.000 18.228 ( 0.000 0.000 0.000) 0.000 18.228 ( 0.000 0.000 -0.000) 0.000 18.240 ( 0.000 -0.000 -0.000) 0.000 18.240 ( 0.000 -0.000 0.000) 0.000 23.176 ( 0.000 0.000 0.000) 0.000 25.226 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 37.087 0.000 0.000) 37.087 0.810 ( 37.387 0.000 0.000) 37.387 1.263 ( 55.454 0.000 0.000) 55.454 2.205 ( 8.305 0.000 0.000) 8.305 2.213 ( 9.059 0.000 0.000) 9.059 3.472 ( -9.984 0.000 0.000) 9.984 3.672 ( 7.526 0.000 0.000) 7.526 4.459 ( -11.648 0.000 0.000) 11.648 4.769 ( 2.568 0.000 0.000) 2.568 4.848 ( 35.984 0.000 0.000) 35.984 5.199 ( 13.396 0.000 0.000) 13.396 5.783 ( 44.976 0.000 0.000) 44.976 5.877 ( -10.950 0.000 0.000) 10.950 6.877 ( -9.745 0.000 0.000) 9.745 6.901 ( 6.504 0.000 0.000) 6.504 7.438 ( 17.650 0.000 0.000) 17.650 7.573 ( 2.193 0.000 0.000) 2.193 7.583 ( 0.469 0.000 0.000) 0.469 7.679 ( 23.206 0.000 0.000) 23.206 9.358 ( 1.266 0.000 0.000) 1.266 9.536 ( 13.856 0.000 0.000) 13.856 9.636 ( 8.860 0.000 0.000) 8.860 9.651 ( 12.536 0.000 0.000) 12.536 9.705 ( 11.122 0.000 0.000) 11.122 9.761 ( 14.311 0.000 0.000) 14.311 10.842 ( -3.134 0.000 0.000) 3.134 10.988 ( 10.657 0.000 0.000) 10.657 11.672 ( -4.783 0.000 0.000) 4.783 12.667 ( 1.907 0.000 0.000) 1.907 13.150 ( 1.549 0.000 0.000) 1.549 14.319 ( -15.166 0.000 0.000) 15.166 14.516 ( -3.599 0.000 0.000) 3.599 14.680 ( 1.343 0.000 0.000) 1.343 14.882 ( -1.847 0.000 0.000) 1.847 15.403 ( -4.181 0.000 0.000) 4.181 16.114 ( -14.068 0.000 0.000) 14.068 18.183 ( -4.306 0.000 0.000) 4.306 18.194 ( -4.377 0.000 0.000) 4.377 18.609 ( 30.974 0.000 0.000) 30.974 23.258 ( 7.649 0.000 0.000) 7.649 23.421 ( 4.065 0.000 0.000) 4.065 25.102 ( -11.406 0.000 0.000) 11.406 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 40.323 0.000 0.000) 40.323 1.522 ( 30.727 0.000 0.000) 30.727 2.181 ( 29.993 0.000 0.000) 29.993 2.416 ( 11.508 0.000 0.000) 11.508 2.438 ( 11.504 0.000 0.000) 11.504 3.482 ( 14.180 0.000 0.000) 14.180 3.884 ( 12.367 0.000 0.000) 12.367 4.392 ( 5.260 0.000 0.000) 5.260 4.839 ( 3.830 0.000 0.000) 3.830 5.553 ( -13.202 0.000 0.000) 13.202 5.584 ( 22.841 0.000 0.000) 22.841 5.661 ( 33.607 0.000 0.000) 33.607 6.763 ( -0.374 0.000 0.000) 0.374 6.775 ( 43.655 0.000 0.000) 43.655 7.096 ( 12.133 0.000 0.000) 12.133 7.542 ( 0.304 0.000 0.000) 0.304 7.636 ( 3.706 0.000 0.000) 3.706 7.796 ( 16.590 0.000 0.000) 16.590 8.398 ( 44.603 0.000 0.000) 44.603 9.283 ( -5.544 0.000 0.000) 5.544 9.889 ( 14.766 0.000 0.000) 14.766 10.001 ( 23.340 0.000 0.000) 23.340 10.022 ( 18.028 0.000 0.000) 18.028 10.028 ( 23.257 0.000 0.000) 23.257 10.121 ( 20.581 0.000 0.000) 20.581 10.759 ( -3.891 0.000 0.000) 3.891 11.294 ( 17.703 0.000 0.000) 17.703 11.562 ( -4.925 0.000 0.000) 4.925 12.726 ( 3.793 0.000 0.000) 3.793 13.191 ( 2.432 0.000 0.000) 2.432 13.999 ( -13.880 0.000 0.000) 13.880 14.407 ( -6.829 0.000 0.000) 6.829 14.652 ( -3.654 0.000 0.000) 3.654 14.771 ( -9.727 0.000 0.000) 9.727 15.346 ( 0.138 0.000 0.000) 0.138 15.819 ( -13.265 0.000 0.000) 13.265 18.052 ( -8.163 0.000 0.000) 8.163 18.061 ( -8.286 0.000 0.000) 8.286 19.342 ( 36.856 0.000 0.000) 36.856 23.468 ( 11.561 0.000 0.000) 11.561 23.516 ( 4.289 0.000 0.000) 4.289 24.785 ( -18.297 0.000 0.000) 18.297 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 22.206 0.000 0.000) 22.206 2.302 ( 32.168 0.000 0.000) 32.168 2.521 ( 7.302 0.000 0.000) 7.302 2.656 ( 9.055 0.000 0.000) 9.055 2.702 ( 18.237 0.000 0.000) 18.237 4.041 ( 35.013 0.000 0.000) 35.013 4.161 ( 13.838 0.000 0.000) 13.838 4.641 ( 17.208 0.000 0.000) 17.208 4.915 ( 3.266 0.000 0.000) 3.266 5.192 ( -17.052 0.000 0.000) 17.052 6.108 ( 26.691 0.000 0.000) 26.691 6.283 ( 18.805 0.000 0.000) 18.805 6.930 ( 18.480 0.000 0.000) 18.480 7.027 ( -11.744 0.000 0.000) 11.744 7.398 ( 16.959 0.000 0.000) 16.959 7.717 ( 3.844 0.000 0.000) 3.844 8.081 ( 41.240 0.000 0.000) 41.240 8.173 ( 20.870 0.000 0.000) 20.870 9.193 ( -0.870 0.000 0.000) 0.870 9.406 ( 49.371 0.000 0.000) 49.371 10.208 ( 14.711 0.000 0.000) 14.711 10.278 ( 0.394 0.000 0.000) 0.394 10.350 ( 11.457 0.000 0.000) 11.457 10.586 ( 29.619 0.000 0.000) 29.619 10.602 ( 22.860 0.000 0.000) 22.860 10.825 ( 15.710 0.000 0.000) 15.710 11.507 ( 0.770 0.000 0.000) 0.770 11.645 ( 13.914 0.000 0.000) 13.914 12.824 ( 5.632 0.000 0.000) 5.632 13.256 ( 3.898 0.000 0.000) 3.898 13.817 ( -2.472 0.000 0.000) 2.472 14.238 ( -9.361 0.000 0.000) 9.361 14.490 ( -16.443 0.000 0.000) 16.443 14.540 ( -6.993 0.000 0.000) 6.993 15.422 ( 6.829 0.000 0.000) 6.829 15.590 ( -8.191 0.000 0.000) 8.191 17.851 ( -11.000 0.000 0.000) 11.000 17.857 ( -11.142 0.000 0.000) 11.142 20.081 ( 33.980 0.000 0.000) 33.980 23.564 ( -0.516 0.000 0.000) 0.516 23.692 ( 8.963 0.000 0.000) 8.963 24.377 ( -20.326 0.000 0.000) 20.326 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 14.484 0.000 0.000) 14.484 2.641 ( 6.367 0.000 0.000) 6.367 2.755 ( 14.442 0.000 0.000) 14.442 2.806 ( 5.321 0.000 0.000) 5.321 3.242 ( 29.827 0.000 0.000) 29.827 4.438 ( 12.415 0.000 0.000) 12.415 4.762 ( 26.807 0.000 0.000) 26.807 4.874 ( -8.175 0.000 0.000) 8.175 4.966 ( 1.429 0.000 0.000) 1.429 5.046 ( 20.701 0.000 0.000) 20.701 6.468 ( 2.107 0.000 0.000) 2.107 6.656 ( 25.357 0.000 0.000) 25.357 6.697 ( -17.634 0.000 0.000) 17.634 7.433 ( 25.879 0.000 0.000) 25.879 7.782 ( 2.097 0.000 0.000) 2.097 7.796 ( 21.200 0.000 0.000) 21.200 8.644 ( 8.639 0.000 0.000) 8.639 8.686 ( 28.321 0.000 0.000) 28.321 9.435 ( 26.113 0.000 0.000) 26.113 10.096 ( -14.370 0.000 0.000) 14.370 10.302 ( 31.019 0.000 0.000) 31.019 10.456 ( 11.608 0.000 0.000) 11.608 10.497 ( 3.064 0.000 0.000) 3.064 11.009 ( 15.419 0.000 0.000) 15.419 11.212 ( 29.570 0.000 0.000) 29.570 11.310 ( 26.281 0.000 0.000) 26.281 11.654 ( 14.122 0.000 0.000) 14.122 11.822 ( 3.759 0.000 0.000) 3.759 12.959 ( 7.379 0.000 0.000) 7.379 13.353 ( 5.304 0.000 0.000) 5.304 13.880 ( 6.169 0.000 0.000) 6.169 14.025 ( -10.962 0.000 0.000) 10.962 14.132 ( -16.883 0.000 0.000) 16.883 14.365 ( -9.883 0.000 0.000) 9.883 15.524 ( 3.183 0.000 0.000) 3.183 15.619 ( 11.938 0.000 0.000) 11.938 17.608 ( -11.956 0.000 0.000) 11.956 17.612 ( -12.081 0.000 0.000) 12.081 20.754 ( 31.198 0.000 0.000) 31.198 23.455 ( -11.072 0.000 0.000) 11.072 23.806 ( 1.644 0.000 0.000) 1.644 23.983 ( -16.354 0.000 0.000) 16.354 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 8.738 0.000 0.000) 8.738 2.818 ( 10.367 0.000 0.000) 10.367 2.879 ( 1.836 0.000 0.000) 1.836 2.997 ( 9.047 0.000 0.000) 9.047 3.790 ( 21.521 0.000 0.000) 21.521 4.568 ( -12.705 0.000 0.000) 12.705 4.666 ( 9.424 0.000 0.000) 9.424 4.972 ( -0.897 0.000 0.000) 0.897 5.388 ( 24.473 0.000 0.000) 24.473 5.469 ( 19.691 0.000 0.000) 19.691 6.349 ( -15.063 0.000 0.000) 15.063 6.420 ( -6.567 0.000 0.000) 6.567 7.134 ( 20.314 0.000 0.000) 20.314 7.790 ( -1.651 0.000 0.000) 1.651 7.931 ( 21.581 0.000 0.000) 21.581 8.270 ( 24.220 0.000 0.000) 24.220 8.658 ( -3.310 0.000 0.000) 3.310 9.308 ( 30.220 0.000 0.000) 30.220 9.738 ( -19.748 0.000 0.000) 19.748 9.988 ( 20.931 0.000 0.000) 20.931 10.458 ( -0.509 0.000 0.000) 0.509 10.509 ( -0.722 0.000 0.000) 0.722 10.907 ( 18.714 0.000 0.000) 18.714 11.203 ( 3.068 0.000 0.000) 3.068 11.764 ( 22.408 0.000 0.000) 22.408 11.812 ( 20.610 0.000 0.000) 20.610 11.881 ( 4.020 0.000 0.000) 4.020 12.003 ( 15.012 0.000 0.000) 15.012 13.129 ( 8.951 0.000 0.000) 8.951 13.461 ( 4.931 0.000 0.000) 4.931 13.790 ( -11.549 0.000 0.000) 11.549 13.852 ( -8.230 0.000 0.000) 8.230 13.955 ( -0.527 0.000 0.000) 0.527 14.134 ( -12.012 0.000 0.000) 12.012 15.733 ( 15.269 0.000 0.000) 15.269 15.893 ( 13.271 0.000 0.000) 13.271 17.376 ( -9.838 0.000 0.000) 9.838 17.377 ( -9.917 0.000 0.000) 9.917 21.385 ( 29.785 0.000 0.000) 29.785 23.095 ( -22.483 0.000 0.000) 22.483 23.730 ( -8.336 0.000 0.000) 8.336 23.768 ( -4.605 0.000 0.000) 4.605 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( 4.616 0.000 0.000) 4.616 2.884 ( -1.323 0.000 0.000) 1.323 3.027 ( 8.295 0.000 0.000) 8.295 3.109 ( 1.021 0.000 0.000) 1.021 4.122 ( 11.435 0.000 0.000) 11.435 4.331 ( -10.110 0.000 0.000) 10.110 4.828 ( 6.240 0.000 0.000) 6.240 4.927 ( -3.417 0.000 0.000) 3.417 5.794 ( 14.867 0.000 0.000) 14.867 5.851 ( 16.090 0.000 0.000) 16.090 6.085 ( -10.093 0.000 0.000) 10.093 6.208 ( -13.253 0.000 0.000) 13.253 7.488 ( 13.661 0.000 0.000) 13.661 7.702 ( -7.110 0.000 0.000) 7.110 8.312 ( 14.857 0.000 0.000) 14.857 8.545 ( -7.870 0.000 0.000) 7.870 8.785 ( 24.969 0.000 0.000) 24.969 9.289 ( -23.280 0.000 0.000) 23.280 9.874 ( 22.605 0.000 0.000) 22.605 10.164 ( -3.953 0.000 0.000) 3.953 10.448 ( 0.704 0.000 0.000) 0.704 10.493 ( -1.971 0.000 0.000) 1.971 11.162 ( 6.319 0.000 0.000) 6.319 11.210 ( -0.257 0.000 0.000) 0.257 12.010 ( 7.673 0.000 0.000) 7.673 12.097 ( 8.903 0.000 0.000) 8.903 12.113 ( 7.400 0.000 0.000) 7.400 12.138 ( -2.146 0.000 0.000) 2.146 13.329 ( 10.257 0.000 0.000) 10.257 13.553 ( -11.218 0.000 0.000) 11.218 13.596 ( 9.331 0.000 0.000) 9.331 13.814 ( 3.106 0.000 0.000) 3.106 13.831 ( -11.457 0.000 0.000) 11.457 13.922 ( -6.845 0.000 0.000) 6.845 16.032 ( 10.498 0.000 0.000) 10.498 16.096 ( 4.467 0.000 0.000) 4.467 17.227 ( -3.926 0.000 0.000) 3.926 17.227 ( -3.960 0.000 0.000) 3.960 21.993 ( 28.767 0.000 0.000) 28.767 22.574 ( -26.994 0.000 0.000) 26.994 23.625 ( -1.612 0.000 0.000) 1.612 23.660 ( -4.454 0.000 0.000) 4.454 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 19.338 19.338 0.000) 27.349 1.004 ( 26.409 26.409 0.000) 37.347 1.724 ( 27.745 27.745 0.000) 39.237 2.177 ( 2.778 2.778 0.000) 3.929 2.371 ( 8.865 8.865 0.000) 12.537 3.506 ( 5.705 5.705 0.000) 8.068 3.745 ( 7.163 7.163 0.000) 10.131 4.235 ( -8.578 -8.578 0.000) 12.130 4.784 ( -10.756 -10.756 0.000) 15.211 5.108 ( 16.649 16.649 0.000) 23.545 5.149 ( 25.855 25.855 0.000) 36.564 6.001 ( 0.052 0.052 0.000) 0.073 6.065 ( 29.037 29.037 0.000) 41.065 6.928 ( 6.957 6.957 0.000) 9.838 7.158 ( 7.755 7.755 0.000) 10.968 7.500 ( -1.056 -1.056 0.000) 1.493 7.703 ( 3.281 3.281 0.000) 4.639 7.743 ( 22.090 22.090 0.000) 31.239 7.748 ( 13.051 13.051 0.000) 18.457 9.486 ( 1.288 1.288 0.000) 1.821 9.501 ( 1.434 1.434 0.000) 2.028 9.522 ( 9.649 9.649 0.000) 13.646 9.637 ( 3.423 3.423 0.000) 4.841 9.807 ( 9.364 9.364 0.000) 13.243 10.047 ( 16.681 16.681 0.000) 23.590 10.932 ( 3.896 3.896 0.000) 5.510 10.998 ( 5.835 5.835 0.000) 8.253 11.754 ( 1.942 1.942 0.000) 2.747 12.570 ( -3.673 -3.673 0.000) 5.195 13.178 ( 2.429 2.429 0.000) 3.435 14.240 ( -8.971 -8.971 0.000) 12.687 14.343 ( -10.075 -10.075 0.000) 14.249 14.768 ( 3.997 3.997 0.000) 5.653 14.908 ( -1.437 -1.437 0.000) 2.033 15.379 ( -1.392 -1.392 0.000) 1.969 15.991 ( -10.292 -10.292 0.000) 14.556 18.073 ( -7.227 -7.227 0.000) 10.220 18.100 ( -6.568 -6.568 0.000) 9.288 18.938 ( 26.743 26.743 0.000) 37.820 23.343 ( 7.879 7.879 0.000) 11.142 23.522 ( 6.704 6.704 0.000) 9.481 24.990 ( -10.447 -10.447 0.000) 14.774 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 27.941 -3.511 0.000) 28.161 1.672 ( 35.350 14.692 0.000) 38.282 2.181 ( 16.932 -0.666 0.000) 16.945 2.309 ( 9.300 -3.388 0.000) 9.898 2.549 ( 8.538 4.090 0.000) 9.467 3.746 ( 15.557 22.733 0.000) 27.546 3.976 ( 15.593 7.911 0.000) 17.485 4.214 ( 6.229 -5.081 0.000) 8.039 4.809 ( 8.304 -30.956 0.000) 32.051 5.355 ( 9.229 34.646 0.000) 35.854 5.699 ( 16.862 1.460 0.000) 16.925 6.047 ( 14.363 18.489 0.000) 23.413 6.849 ( 36.986 8.429 0.000) 37.934 7.030 ( 4.090 19.494 0.000) 19.919 7.340 ( 11.600 16.039 0.000) 19.795 7.501 ( 1.463 -0.215 0.000) 1.479 7.723 ( 2.777 3.204 0.000) 4.240 7.972 ( 13.583 17.790 0.000) 22.383 8.470 ( 40.907 8.405 0.000) 41.762 9.401 ( -5.380 11.041 0.000) 12.282 9.734 ( 19.386 -11.163 0.000) 22.370 9.764 ( 12.038 -10.658 0.000) 16.078 10.018 ( 28.309 0.695 0.000) 28.318 10.063 ( 15.104 5.486 0.000) 16.069 10.338 ( 9.268 9.751 0.000) 13.452 10.934 ( 0.786 14.812 0.000) 14.832 11.291 ( 17.564 -0.162 0.000) 17.565 11.731 ( -2.212 11.937 0.000) 12.140 12.563 ( 1.931 -11.998 0.000) 12.153 13.247 ( 4.243 4.340 0.000) 6.069 13.975 ( -13.514 -2.871 0.000) 13.815 14.173 ( -7.466 -15.378 0.000) 17.094 14.773 ( -11.101 -1.931 0.000) 11.267 14.806 ( -0.284 8.685 0.000) 8.690 15.384 ( 2.286 3.764 0.000) 4.404 15.754 ( -11.451 -5.842 0.000) 12.855 17.913 ( -8.495 -11.254 0.000) 14.100 17.943 ( -8.736 -9.657 0.000) 13.022 19.574 ( 32.397 19.778 0.000) 37.957 23.559 ( 11.923 8.463 0.000) 14.621 23.651 ( 5.238 10.845 0.000) 12.044 24.697 ( -16.928 -8.167 0.000) 18.795 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 15.411 -11.552 0.000) 19.261 2.347 ( 24.752 4.034 0.000) 25.079 2.527 ( 17.794 -3.017 0.000) 18.048 2.553 ( 14.811 -4.468 0.000) 15.471 2.773 ( 15.999 3.079 0.000) 16.292 4.074 ( 15.846 8.278 0.000) 17.878 4.387 ( 22.655 13.274 0.000) 26.257 4.443 ( 14.361 -3.796 0.000) 14.854 4.936 ( 0.607 -17.671 0.000) 17.681 5.534 ( 8.152 41.188 0.000) 41.987 5.879 ( 10.431 -9.967 0.000) 14.427 6.583 ( 27.462 18.756 0.000) 33.256 7.024 ( -13.844 -0.354 0.000) 13.849 7.180 ( 11.212 21.227 0.000) 24.006 7.630 ( 16.105 15.925 0.000) 22.649 7.681 ( 7.778 -2.135 0.000) 8.066 8.130 ( 35.661 2.903 0.000) 35.779 8.320 ( 20.686 15.637 0.000) 25.931 9.306 ( -2.208 11.517 0.000) 11.727 9.331 ( 38.746 -6.274 0.000) 39.250 10.042 ( 13.618 -16.687 0.000) 21.539 10.203 ( 20.105 -1.808 0.000) 20.186 10.368 ( -5.036 3.140 0.000) 5.935 10.460 ( 27.013 -4.475 0.000) 27.381 10.628 ( 24.453 2.979 0.000) 24.633 11.060 ( 14.239 14.537 0.000) 20.349 11.633 ( 13.949 -0.941 0.000) 13.981 11.730 ( 3.384 15.812 0.000) 16.170 12.624 ( 3.859 -15.189 0.000) 15.671 13.352 ( 5.751 6.713 0.000) 8.840 13.729 ( -10.517 -12.010 0.000) 15.964 14.050 ( -3.085 -6.542 0.000) 7.233 14.485 ( -15.674 -1.192 0.000) 15.719 14.758 ( -4.419 13.084 0.000) 13.810 15.474 ( 6.360 4.756 0.000) 7.942 15.551 ( -7.231 -3.489 0.000) 8.029 17.715 ( -10.503 -11.834 0.000) 15.823 17.738 ( -10.933 -10.473 0.000) 15.140 20.234 ( 30.836 13.452 0.000) 33.643 23.707 ( -0.906 11.958 0.000) 11.992 23.792 ( 9.431 9.279 0.000) 13.231 24.323 ( -18.128 -4.656 0.000) 18.717 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 10.254 -15.649 0.000) 18.709 2.651 ( 8.537 -5.859 0.000) 10.354 2.835 ( 11.828 0.158 0.000) 11.829 2.881 ( 15.006 8.143 0.000) 17.073 3.292 ( 28.965 4.633 0.000) 29.333 4.400 ( 14.820 -1.695 0.000) 14.916 4.756 ( 14.736 -2.695 0.000) 14.981 4.818 ( 0.073 0.142 0.000) 0.159 4.887 ( 14.928 4.375 0.000) 15.556 5.690 ( 6.764 41.219 0.000) 41.770 6.156 ( 13.221 -11.713 0.000) 17.663 6.647 ( -19.814 -4.198 0.000) 20.254 7.060 ( 18.411 20.535 0.000) 27.580 7.501 ( 19.345 11.966 0.000) 22.746 7.804 ( 4.546 1.191 0.000) 4.700 8.003 ( 19.790 13.694 0.000) 24.066 8.694 ( 12.190 3.226 0.000) 12.610 8.836 ( 28.323 15.467 0.000) 32.271 9.445 ( 18.849 2.714 0.000) 19.043 10.000 ( 25.802 -26.079 0.000) 36.686 10.166 ( -13.092 5.581 0.000) 14.231 10.280 ( 8.326 -16.718 0.000) 18.677 10.437 ( 4.491 1.369 0.000) 4.695 10.881 ( 3.484 -3.782 0.000) 5.142 11.194 ( 37.872 -0.218 0.000) 37.873 11.571 ( 28.103 11.845 0.000) 30.497 11.852 ( 8.403 5.190 0.000) 9.876 11.901 ( 12.928 17.092 0.000) 21.431 12.726 ( 6.080 -17.100 0.000) 18.149 13.463 ( 3.862 6.140 0.000) 7.253 13.506 ( -11.289 -25.648 0.000) 28.023 14.064 ( 2.844 1.301 0.000) 3.127 14.173 ( -12.596 3.662 0.000) 13.118 14.622 ( -8.562 16.696 0.000) 18.763 15.504 ( 3.918 -1.721 0.000) 4.280 15.650 ( 10.574 2.888 0.000) 10.961 17.485 ( -11.282 -11.010 0.000) 15.764 17.500 ( -11.646 -10.126 0.000) 15.433 20.854 ( 29.088 8.821 0.000) 30.396 23.553 ( -14.978 6.415 0.000) 16.294 23.917 ( 2.258 10.366 0.000) 10.609 24.007 ( -11.015 4.362 0.000) 11.847 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 11.246 -14.690 0.000) 18.501 2.753 ( 1.651 -7.241 0.000) 7.427 3.074 ( 10.781 3.330 0.000) 11.284 3.133 ( 9.433 13.512 0.000) 16.479 3.829 ( 21.468 3.562 0.000) 21.762 4.548 ( -5.330 -0.111 0.000) 5.331 4.784 ( 8.112 5.777 0.000) 9.959 5.015 ( 9.180 3.886 0.000) 9.968 5.304 ( 18.237 -5.526 0.000) 19.056 5.803 ( 3.517 26.291 0.000) 26.525 6.278 ( -13.710 -2.320 0.000) 13.905 6.331 ( 2.735 -2.313 0.000) 3.582 7.390 ( 14.353 17.718 0.000) 22.802 7.861 ( 0.674 4.640 0.000) 4.689 7.936 ( 21.205 5.907 0.000) 22.012 8.445 ( 22.474 11.993 0.000) 25.474 8.737 ( -3.593 8.207 0.000) 8.959 9.446 ( 29.203 13.845 0.000) 32.319 9.775 ( -10.546 1.630 0.000) 10.671 9.999 ( 14.697 0.351 0.000) 14.701 10.370 ( 0.811 -12.872 0.000) 12.898 10.381 ( 6.235 -26.960 0.000) 27.671 10.498 ( 7.711 -8.701 0.000) 11.626 10.883 ( -2.783 -15.737 0.000) 15.981 11.836 ( 21.026 -2.925 0.000) 21.229 11.875 ( 4.364 -0.419 0.000) 4.384 12.194 ( 20.908 24.325 0.000) 32.076 12.225 ( 16.788 20.847 0.000) 26.767 12.867 ( 6.565 -18.602 0.000) 19.727 13.271 ( -10.843 -30.241 0.000) 32.126 13.476 ( -1.092 -1.073 0.000) 1.531 14.046 ( 0.849 15.038 0.000) 15.062 14.057 ( -5.496 -2.412 0.000) 6.002 14.433 ( -8.582 21.528 0.000) 23.176 15.719 ( 15.167 -1.184 0.000) 15.214 15.896 ( 12.121 0.373 0.000) 12.127 17.266 ( -9.313 -9.952 0.000) 13.629 17.274 ( -9.555 -9.428 0.000) 13.423 21.448 ( 28.371 5.544 0.000) 28.907 23.131 ( -23.892 1.820 0.000) 23.962 23.842 ( -5.873 11.565 0.000) 12.971 23.892 ( -3.920 11.707 0.000) 12.346 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( 8.975 -11.855 0.000) 14.869 2.729 ( -3.887 -8.912 0.000) 9.723 3.248 ( 5.150 7.270 0.000) 8.910 3.268 ( 3.165 11.933 0.000) 12.345 4.170 ( 11.979 4.326 0.000) 12.736 4.376 ( -9.023 4.374 0.000) 10.027 4.982 ( 8.572 10.093 0.000) 13.242 5.098 ( -1.491 12.392 0.000) 12.481 5.612 ( 11.379 -13.944 0.000) 17.998 5.786 ( -5.438 -11.216 0.000) 12.465 6.167 ( 2.961 16.430 0.000) 16.694 6.286 ( -5.807 9.626 0.000) 11.242 7.655 ( 10.721 12.074 0.000) 16.147 7.819 ( -4.928 8.099 0.000) 9.480 8.335 ( 16.509 5.933 0.000) 17.543 8.604 ( -9.398 7.738 0.000) 12.173 8.921 ( 23.061 10.365 0.000) 25.283 9.387 ( -21.523 8.165 0.000) 23.020 9.986 ( 21.031 11.106 0.000) 23.783 10.229 ( -0.753 6.149 0.000) 6.195 10.378 ( 1.216 -15.179 0.000) 15.227 10.382 ( -0.653 -10.228 0.000) 10.248 10.690 ( 6.407 -30.602 0.000) 31.266 10.786 ( -4.998 -25.324 0.000) 25.813 11.968 ( 5.283 -1.822 0.000) 5.589 12.044 ( 0.582 -5.461 0.000) 5.492 12.504 ( 7.884 24.505 0.000) 25.742 12.504 ( 7.808 24.755 0.000) 25.957 12.957 ( 3.305 -24.108 0.000) 24.334 13.073 ( -7.926 -28.739 0.000) 29.812 13.567 ( 10.726 -3.384 0.000) 11.247 13.841 ( -13.647 -4.125 0.000) 14.257 14.139 ( 6.371 21.021 0.000) 21.966 14.278 ( -6.832 22.892 0.000) 23.890 16.015 ( 10.453 -1.535 0.000) 10.565 16.083 ( 4.014 -1.186 0.000) 4.186 17.125 ( -3.669 -9.251 0.000) 9.952 17.128 ( -3.934 -9.041 0.000) 9.860 22.032 ( 27.893 3.257 0.000) 28.083 22.601 ( -26.760 1.833 0.000) 26.823 23.764 ( -1.199 13.318 0.000) 13.372 23.798 ( -4.019 12.955 0.000) 13.565 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 8.065 8.065 0.000) 11.405 2.092 ( 23.702 23.702 0.000) 33.520 2.182 ( 2.591 2.591 0.000) 3.665 2.308 ( 3.375 3.375 0.000) 4.773 2.626 ( 5.431 5.431 0.000) 7.681 4.151 ( 12.010 12.010 0.000) 16.985 4.265 ( 8.554 8.554 0.000) 12.097 4.312 ( 23.355 23.355 0.000) 33.030 4.440 ( -3.124 -3.124 0.000) 4.418 5.687 ( -1.222 -1.222 0.000) 1.727 5.993 ( 24.198 24.198 0.000) 34.221 6.525 ( 26.587 26.587 0.000) 37.600 7.114 ( 10.745 10.745 0.000) 15.196 7.402 ( 14.375 14.375 0.000) 20.330 7.540 ( 3.036 3.036 0.000) 4.294 7.615 ( 12.815 12.815 0.000) 18.123 7.773 ( 7.784 7.784 0.000) 11.008 8.335 ( 13.417 13.417 0.000) 18.975 8.905 ( 32.355 32.355 0.000) 45.757 9.641 ( -0.265 -0.265 0.000) 0.375 9.643 ( 6.263 6.263 0.000) 8.857 9.650 ( 7.454 7.454 0.000) 10.542 10.158 ( 16.969 16.969 0.000) 23.998 10.241 ( 11.137 11.137 0.000) 15.751 10.490 ( 5.066 5.066 0.000) 7.165 11.222 ( 5.872 5.872 0.000) 8.304 11.335 ( 9.920 9.920 0.000) 14.029 11.929 ( 6.176 6.176 0.000) 8.734 12.355 ( -6.431 -6.431 0.000) 9.095 13.357 ( 6.259 6.259 0.000) 8.852 13.740 ( -18.554 -18.554 0.000) 26.239 14.010 ( -0.480 -0.480 0.000) 0.679 14.650 ( -9.459 -9.459 0.000) 13.378 14.946 ( 4.557 4.557 0.000) 6.444 15.484 ( 5.265 5.265 0.000) 7.446 15.603 ( -7.950 -7.950 0.000) 11.244 17.664 ( -11.909 -11.909 0.000) 16.842 17.717 ( -11.496 -11.496 0.000) 16.257 20.056 ( 24.950 24.950 0.000) 35.285 23.791 ( 12.929 12.929 0.000) 18.284 23.873 ( 8.693 8.693 0.000) 12.294 24.471 ( -12.579 -12.579 0.000) 17.789 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 9.024 -8.891 0.000) 12.668 2.377 ( 17.102 -8.501 0.000) 19.099 2.410 ( 7.546 1.352 0.000) 7.666 2.548 ( 15.874 4.098 0.000) 16.395 2.895 ( 22.186 10.903 0.000) 24.720 4.348 ( 5.242 15.213 0.000) 16.091 4.507 ( 13.729 7.985 0.000) 15.882 4.525 ( 16.131 1.566 0.000) 16.206 4.784 ( 13.751 4.019 0.000) 14.326 5.735 ( 8.255 -3.388 0.000) 8.923 6.378 ( 14.218 36.229 0.000) 38.919 6.991 ( -18.604 -4.234 0.000) 19.079 7.058 ( 23.061 24.904 0.000) 33.942 7.656 ( 12.153 22.009 0.000) 25.141 7.660 ( 7.590 0.409 0.000) 7.601 7.901 ( 14.242 12.034 0.000) 18.645 8.185 ( 25.912 3.947 0.000) 26.211 8.664 ( 20.301 5.656 0.000) 21.074 9.400 ( 13.223 24.659 0.000) 27.981 9.630 ( -0.954 9.309 0.000) 9.357 9.783 ( 7.315 1.292 0.000) 7.429 10.139 ( 33.640 -2.276 0.000) 33.717 10.476 ( 0.348 9.067 0.000) 9.074 10.535 ( 20.697 9.905 0.000) 22.945 10.731 ( 22.586 6.659 0.000) 23.547 11.264 ( 6.062 2.907 0.000) 6.723 11.637 ( 16.155 2.952 0.000) 16.422 12.014 ( 3.983 10.299 0.000) 11.042 12.308 ( 1.178 -13.802 0.000) 13.852 13.336 ( -19.599 -22.407 0.000) 29.769 13.492 ( 5.861 6.388 0.000) 8.670 14.043 ( 2.793 2.822 0.000) 3.971 14.423 ( -10.963 -4.333 0.000) 11.788 14.991 ( -0.384 8.907 0.000) 8.915 15.463 ( -4.406 -4.346 0.000) 6.189 15.595 ( 5.558 6.168 0.000) 8.302 17.426 ( -11.090 -14.699 0.000) 18.413 17.475 ( -11.791 -13.852 0.000) 18.191 20.573 ( 24.634 17.957 0.000) 30.484 23.903 ( -8.946 0.877 0.000) 8.989 24.049 ( 10.839 14.506 0.000) 18.109 24.270 ( -3.796 4.092 0.000) 5.582 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 10.608 -11.205 0.000) 15.430 2.562 ( 6.335 -2.256 0.000) 6.725 2.810 ( 21.661 -13.618 0.000) 25.586 2.839 ( 13.691 1.345 0.000) 13.757 3.427 ( 25.994 8.230 0.000) 27.266 4.470 ( 7.144 9.243 0.000) 11.683 4.810 ( 15.201 6.216 0.000) 16.423 4.811 ( 1.377 0.560 0.000) 1.487 4.977 ( 15.237 3.752 0.000) 15.692 6.031 ( 17.412 -2.016 0.000) 17.528 6.479 ( -20.658 6.954 0.000) 21.797 6.644 ( 3.211 27.679 0.000) 27.865 7.454 ( 15.170 17.087 0.000) 22.849 7.814 ( 6.742 0.179 0.000) 6.744 7.939 ( 15.398 27.392 0.000) 31.424 8.232 ( 18.358 8.687 0.000) 20.309 8.656 ( 17.805 -8.055 0.000) 19.543 9.152 ( 24.600 -6.198 0.000) 25.368 9.620 ( 0.657 8.843 0.000) 8.868 9.628 ( 10.922 12.542 0.000) 16.631 9.944 ( 6.165 -5.861 0.000) 8.506 10.404 ( -4.796 16.379 0.000) 17.067 10.503 ( 5.839 5.545 0.000) 8.052 10.848 ( -6.476 -0.682 0.000) 6.512 11.226 ( 34.342 3.747 0.000) 34.546 11.633 ( 18.297 -2.386 0.000) 18.452 12.076 ( 28.628 12.419 0.000) 31.206 12.190 ( 15.188 7.979 0.000) 17.156 12.379 ( 5.435 -13.532 0.000) 14.583 12.942 ( -17.986 -27.353 0.000) 32.737 13.536 ( -3.106 0.391 0.000) 3.130 14.078 ( -0.892 -0.334 0.000) 0.953 14.278 ( -1.004 6.675 0.000) 6.750 14.935 ( -4.344 12.913 0.000) 13.624 15.470 ( 5.794 -1.037 0.000) 5.886 15.728 ( 7.641 4.349 0.000) 8.792 17.202 ( -10.400 -15.089 0.000) 18.326 17.234 ( -11.239 -14.510 0.000) 18.353 21.079 ( 24.260 11.995 0.000) 27.063 23.569 ( -20.242 -5.288 0.000) 20.922 24.208 ( 4.111 16.675 0.000) 17.174 24.249 ( -0.938 17.655 0.000) 17.680 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 13.867 -8.284 0.000) 16.153 2.643 ( 1.032 -2.910 0.000) 3.088 3.119 ( 12.668 1.549 0.000) 12.762 3.192 ( 14.105 -9.637 0.000) 17.082 3.910 ( 19.956 3.428 0.000) 20.248 4.615 ( 1.673 7.609 0.000) 7.790 4.753 ( 2.076 -5.769 0.000) 6.131 5.120 ( 13.885 5.994 0.000) 15.123 5.320 ( 14.215 6.307 0.000) 15.551 5.966 ( -24.686 -5.757 0.000) 25.348 6.356 ( 12.821 2.362 0.000) 13.036 6.721 ( 1.032 36.045 0.000) 36.060 7.704 ( 9.586 11.255 0.000) 14.784 7.924 ( 3.532 1.817 0.000) 3.972 8.295 ( 18.300 27.609 0.000) 33.124 8.656 ( 22.022 7.412 0.000) 23.236 8.898 ( 5.438 -1.026 0.000) 5.534 9.559 ( 12.210 -34.643 0.000) 36.732 9.663 ( 2.970 -12.725 0.000) 13.067 9.912 ( -10.670 0.567 0.000) 10.685 9.928 ( 19.062 22.089 0.000) 29.177 10.376 ( 2.671 15.239 0.000) 15.472 10.533 ( -1.505 7.912 0.000) 8.054 10.687 ( -6.967 -4.529 0.000) 8.310 11.695 ( 12.463 -9.293 0.000) 15.546 11.871 ( 6.676 -0.033 0.000) 6.676 12.494 ( 4.484 -16.036 0.000) 16.651 12.544 ( -5.429 -14.270 0.000) 15.268 12.637 ( 22.544 16.642 0.000) 28.021 12.744 ( 16.757 3.337 0.000) 17.086 13.419 ( -4.213 -3.869 0.000) 5.720 13.966 ( -9.830 -6.216 0.000) 11.631 14.373 ( 8.161 15.551 0.000) 17.562 14.834 ( -5.257 16.824 0.000) 17.626 15.694 ( 14.463 -0.928 0.000) 14.493 15.909 ( 9.161 0.899 0.000) 9.205 17.004 ( -8.263 -14.200 0.000) 16.430 17.022 ( -8.814 -13.981 0.000) 16.527 21.585 ( 24.612 6.980 0.000) 25.582 23.114 ( -23.229 -3.734 0.000) 23.527 24.203 ( -3.050 21.756 0.000) 21.968 24.225 ( -1.859 19.267 0.000) 19.357 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 11.548 -5.139 0.000) 12.640 2.597 ( -5.498 -3.398 0.000) 6.464 3.330 ( 6.796 0.271 0.000) 6.801 3.373 ( 3.156 -3.480 0.000) 4.698 4.251 ( 13.216 1.556 0.000) 13.308 4.482 ( -9.516 3.177 0.000) 10.033 4.995 ( 16.115 -5.453 0.000) 17.013 5.292 ( -4.050 5.072 0.000) 6.491 5.510 ( 3.584 5.019 0.000) 6.167 5.551 ( -9.236 -6.414 0.000) 11.245 6.561 ( 7.510 13.484 0.000) 15.434 6.684 ( -4.247 27.264 0.000) 27.593 7.868 ( 6.153 7.983 0.000) 10.079 7.948 ( -1.369 4.685 0.000) 4.881 8.656 ( 15.294 23.876 0.000) 28.355 8.887 ( -6.267 15.471 0.000) 16.692 9.124 ( 22.612 7.620 0.000) 23.861 9.572 ( -19.826 8.487 0.000) 21.566 9.698 ( 2.860 -42.955 0.000) 43.050 9.713 ( 0.908 -37.863 0.000) 37.874 10.325 ( 16.297 13.873 0.000) 21.402 10.432 ( 1.930 4.926 0.000) 5.291 10.484 ( -2.420 9.514 0.000) 9.817 10.566 ( -6.525 7.767 0.000) 10.144 11.864 ( 5.520 -12.053 0.000) 13.257 11.936 ( -0.643 -0.956 0.000) 1.152 12.396 ( -1.699 -29.406 0.000) 29.455 12.470 ( -5.700 -19.279 0.000) 20.104 12.998 ( 11.310 19.218 0.000) 22.299 13.056 ( 6.847 21.833 0.000) 22.882 13.474 ( 8.616 -4.439 0.000) 9.692 13.711 ( -13.258 -8.179 0.000) 15.578 14.553 ( 8.469 18.355 0.000) 20.214 14.712 ( -6.725 18.553 0.000) 19.734 15.975 ( 10.122 -2.146 0.000) 10.347 16.052 ( 2.776 -1.720 0.000) 3.265 16.880 ( -3.183 -13.425 0.000) 13.797 16.886 ( -3.750 -13.364 0.000) 13.880 22.100 ( 24.961 2.740 0.000) 25.111 22.616 ( -24.607 -0.844 0.000) 24.622 24.152 ( -1.148 22.806 0.000) 22.835 24.169 ( -2.486 21.666 0.000) 21.808 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -4.917 -4.917 0.000) 6.954 2.326 ( 5.233 5.233 0.000) 7.401 2.460 ( 4.019 4.019 0.000) 5.684 2.686 ( 9.129 9.129 0.000) 12.910 3.222 ( 18.917 18.917 0.000) 26.752 4.565 ( 7.625 7.625 0.000) 10.784 4.716 ( 11.451 11.451 0.000) 16.195 4.728 ( 15.559 15.559 0.000) 22.003 4.869 ( 1.805 1.805 0.000) 2.553 5.778 ( 8.171 8.171 0.000) 11.555 6.778 ( -16.767 -16.767 0.000) 23.712 6.955 ( 20.084 20.084 0.000) 28.404 7.500 ( 15.993 15.993 0.000) 22.617 7.715 ( 4.889 4.889 0.000) 6.914 7.993 ( 12.546 12.546 0.000) 17.742 8.266 ( 20.550 20.550 0.000) 29.062 8.327 ( 8.260 8.260 0.000) 11.682 8.640 ( 0.631 0.631 0.000) 0.893 9.545 ( -4.282 -4.282 0.000) 6.055 10.030 ( 8.834 8.834 0.000) 12.492 10.062 ( 9.055 9.055 0.000) 12.806 10.314 ( 34.316 34.316 0.000) 48.530 10.818 ( 12.489 12.489 0.000) 17.662 10.835 ( 20.275 20.275 0.000) 28.673 10.931 ( 19.010 19.010 0.000) 26.884 11.196 ( -2.903 -2.903 0.000) 4.105 11.787 ( 11.432 11.432 0.000) 16.167 12.073 ( -6.296 -6.296 0.000) 8.904 12.178 ( 4.840 4.840 0.000) 6.844 12.870 ( -21.594 -21.594 0.000) 30.539 13.576 ( 0.077 0.077 0.000) 0.109 14.091 ( 0.507 0.507 0.000) 0.718 14.359 ( -0.011 -0.011 0.000) 0.016 15.119 ( 3.408 3.408 0.000) 4.820 15.408 ( 0.015 0.015 0.000) 0.021 15.713 ( 5.211 5.211 0.000) 7.370 17.137 ( -12.840 -12.840 0.000) 18.159 17.189 ( -13.391 -13.391 0.000) 18.937 20.951 ( 18.251 18.251 0.000) 25.811 23.725 ( -14.120 -14.120 0.000) 19.968 24.347 ( 13.155 13.155 0.000) 18.604 24.468 ( 10.515 10.515 0.000) 14.870 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 10.856 -19.048 0.000) 21.925 2.553 ( 14.734 -5.549 0.000) 15.744 2.563 ( 5.098 2.214 0.000) 5.558 2.913 ( 12.021 5.654 0.000) 13.285 3.617 ( 18.136 9.484 0.000) 20.466 4.710 ( 5.974 11.604 0.000) 13.051 4.812 ( -5.164 -1.562 0.000) 5.395 4.974 ( 13.449 9.271 0.000) 16.335 5.112 ( 19.462 10.722 0.000) 22.220 6.046 ( 16.003 3.639 0.000) 16.412 6.341 ( -23.778 -10.967 0.000) 26.185 7.263 ( 9.829 20.268 0.000) 22.526 7.726 ( 7.216 9.300 0.000) 11.772 7.839 ( 6.467 2.357 0.000) 6.883 8.278 ( 14.926 -0.616 0.000) 14.939 8.454 ( 3.578 -8.705 0.000) 9.412 8.577 ( 11.630 20.902 0.000) 23.920 8.833 ( 14.031 -4.364 0.000) 14.694 9.509 ( 0.070 -10.066 0.000) 10.066 10.116 ( 4.926 12.738 0.000) 13.658 10.155 ( 1.491 12.752 0.000) 12.839 10.773 ( -14.409 -2.461 0.000) 14.618 10.863 ( 15.341 35.617 0.000) 38.780 11.016 ( 2.923 37.304 0.000) 37.419 11.364 ( 19.251 9.343 0.000) 21.398 11.568 ( 15.504 -2.300 0.000) 15.674 12.079 ( 8.112 -7.480 0.000) 11.034 12.205 ( 24.722 -7.814 0.000) 25.928 12.355 ( 17.084 2.144 0.000) 17.218 12.503 ( -6.495 -5.587 0.000) 8.567 13.473 ( -8.618 -6.240 0.000) 10.640 14.026 ( -7.143 -5.180 0.000) 8.823 14.460 ( 8.991 10.718 0.000) 13.990 15.150 ( 0.124 7.840 0.000) 7.841 15.482 ( 7.064 2.498 0.000) 7.493 15.818 ( 5.125 4.039 0.000) 6.525 16.897 ( -10.314 -13.784 0.000) 17.216 16.929 ( -11.388 -14.279 0.000) 18.264 21.331 ( 18.542 12.196 0.000) 22.194 23.386 ( -18.047 -11.430 0.000) 21.362 24.561 ( 7.016 16.204 0.000) 17.657 24.629 ( 4.605 17.001 0.000) 17.614 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 20.426 -15.667 0.000) 25.743 2.635 ( 1.031 1.920 0.000) 2.180 2.871 ( 14.756 -14.292 0.000) 20.543 3.142 ( 8.877 -0.029 0.000) 8.877 3.950 ( 13.916 0.559 0.000) 13.927 4.649 ( -9.021 -3.136 0.000) 9.551 4.852 ( 7.455 12.252 0.000) 14.342 5.265 ( 14.019 8.394 0.000) 16.339 5.488 ( 14.713 9.666 0.000) 17.604 5.844 ( -23.171 -5.593 0.000) 23.837 6.391 ( 17.027 1.479 0.000) 17.091 7.332 ( -3.825 19.979 0.000) 20.342 7.856 ( 6.090 4.030 0.000) 7.303 7.968 ( 5.408 1.849 0.000) 5.715 8.517 ( 3.824 -27.623 0.000) 27.886 8.574 ( 12.088 -23.750 0.000) 26.650 8.866 ( 16.356 13.772 0.000) 21.382 9.065 ( 8.806 8.950 0.000) 12.556 9.502 ( -1.765 -5.539 0.000) 5.814 10.099 ( -9.675 13.245 0.000) 16.402 10.254 ( 7.323 3.720 0.000) 8.213 10.476 ( -9.702 -6.296 0.000) 11.566 11.070 ( 5.391 43.486 0.000) 43.818 11.073 ( 1.739 40.733 0.000) 40.770 11.515 ( 2.442 -5.676 0.000) 6.179 11.748 ( 5.494 -19.829 0.000) 20.576 12.121 ( -11.021 -5.340 0.000) 12.247 12.222 ( 3.526 -9.665 0.000) 10.288 12.883 ( 22.725 6.496 0.000) 23.636 13.049 ( 31.297 14.348 0.000) 34.429 13.345 ( 1.362 -2.136 0.000) 2.534 13.802 ( -13.818 -9.438 0.000) 16.734 14.680 ( 11.147 13.952 0.000) 17.858 15.127 ( -2.484 11.384 0.000) 11.651 15.691 ( 12.332 0.749 0.000) 12.354 15.932 ( 5.632 1.150 0.000) 5.748 16.711 ( -7.454 -13.536 0.000) 15.453 16.725 ( -8.110 -14.068 0.000) 16.238 21.725 ( 19.481 6.467 0.000) 20.527 22.990 ( -19.939 -7.825 0.000) 21.419 24.640 ( 1.113 19.502 0.000) 19.534 24.666 ( -0.403 21.212 0.000) 21.215 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 16.380 -5.171 0.000) 17.177 2.579 ( -6.896 0.932 0.000) 6.958 3.131 ( 9.560 -16.899 0.000) 19.416 3.238 ( -0.257 -9.792 0.000) 9.795 4.209 ( 11.561 -3.690 0.000) 12.135 4.441 ( -10.749 -3.812 0.000) 11.405 5.054 ( 12.460 8.990 0.000) 15.365 5.367 ( -15.785 4.406 0.000) 16.388 5.562 ( 7.045 5.067 0.000) 8.678 5.656 ( 0.964 8.193 0.000) 8.250 6.760 ( 18.442 5.855 0.000) 19.349 7.122 ( -15.173 14.112 0.000) 20.722 7.976 ( 4.853 2.083 0.000) 5.282 8.030 ( 0.118 2.437 0.000) 2.440 8.626 ( 5.935 -40.014 0.000) 40.451 8.706 ( 0.014 -42.581 0.000) 42.581 9.191 ( 12.684 20.130 0.000) 23.793 9.321 ( 18.406 6.051 0.000) 19.375 9.406 ( -7.789 7.157 0.000) 10.578 9.749 ( -20.896 6.401 0.000) 21.855 10.371 ( 3.273 -0.712 0.000) 3.349 10.400 ( -0.605 -1.010 0.000) 1.178 11.092 ( 0.650 32.023 0.000) 32.030 11.109 ( -0.510 34.844 0.000) 34.848 11.615 ( 7.634 -3.838 0.000) 8.545 11.784 ( -5.706 -16.734 0.000) 17.680 12.014 ( 4.591 2.050 0.000) 5.028 12.181 ( -7.351 -8.657 0.000) 11.357 13.164 ( 11.811 -4.667 0.000) 12.699 13.440 ( -6.893 5.893 0.000) 9.069 13.539 ( 8.518 12.435 0.000) 15.073 13.544 ( 2.170 1.131 0.000) 2.447 14.892 ( 8.918 14.275 0.000) 16.832 15.043 ( -5.621 13.400 0.000) 14.531 15.933 ( 9.100 -1.823 0.000) 9.280 16.016 ( 1.099 -1.687 0.000) 2.014 16.599 ( -2.914 -13.152 0.000) 13.471 16.603 ( -3.296 -13.412 0.000) 13.811 22.139 ( 20.405 1.138 0.000) 20.436 22.567 ( -20.660 -3.651 0.000) 20.980 24.638 ( -0.468 22.148 0.000) 22.153 24.643 ( -1.069 22.961 0.000) 22.985 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -6.699 -6.699 0.000) 9.474 2.594 ( 6.905 6.905 0.000) 9.765 2.639 ( 4.471 4.471 0.000) 6.323 3.039 ( 5.007 5.007 0.000) 7.082 3.801 ( 8.155 8.155 0.000) 11.534 4.736 ( -5.181 -5.181 0.000) 7.327 4.918 ( 8.191 8.191 0.000) 11.584 5.198 ( 12.380 12.380 0.000) 17.508 5.405 ( 16.266 16.266 0.000) 23.004 6.057 ( -15.821 -15.821 0.000) 22.375 6.186 ( 9.676 9.676 0.000) 13.683 7.498 ( 5.016 5.016 0.000) 7.094 7.862 ( 3.960 3.960 0.000) 5.600 7.883 ( 1.594 1.594 0.000) 2.254 8.112 ( -10.041 -10.041 0.000) 14.200 8.298 ( -8.720 -8.720 0.000) 12.332 8.753 ( 8.930 8.930 0.000) 12.629 9.176 ( 19.334 19.334 0.000) 27.342 9.370 ( -2.095 -2.095 0.000) 2.962 10.192 ( 0.235 0.235 0.000) 0.332 10.349 ( 6.806 6.806 0.000) 9.625 10.591 ( -13.525 -13.525 0.000) 19.128 11.378 ( -7.932 -7.932 0.000) 11.217 11.513 ( -0.103 -0.103 0.000) 0.146 11.582 ( 22.383 22.383 0.000) 31.654 11.913 ( -1.318 -1.318 0.000) 1.863 12.013 ( 29.519 29.519 0.000) 41.746 12.249 ( 23.995 23.995 0.000) 33.935 12.386 ( 8.526 8.526 0.000) 12.057 12.673 ( 18.360 18.360 0.000) 25.965 13.312 ( -7.736 -7.736 0.000) 10.940 13.857 ( -10.920 -10.920 0.000) 15.444 14.704 ( 12.242 12.242 0.000) 17.313 15.269 ( 3.862 3.862 0.000) 5.462 15.572 ( 6.021 6.021 0.000) 8.515 15.893 ( 3.214 3.214 0.000) 4.545 16.642 ( -10.662 -10.662 0.000) 15.079 16.657 ( -11.666 -11.666 0.000) 16.498 21.586 ( 12.548 12.548 0.000) 17.746 23.116 ( -14.323 -14.323 0.000) 20.256 24.843 ( 10.480 10.480 0.000) 14.820 24.911 ( 9.778 9.778 0.000) 13.828 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 24.094 -26.125 0.000) 35.539 2.708 ( 0.690 4.693 0.000) 4.743 2.757 ( 7.654 1.647 0.000) 7.830 3.061 ( -3.424 -9.316 0.000) 9.925 3.975 ( 9.253 3.200 0.000) 9.790 4.599 ( -7.940 -2.005 0.000) 8.189 5.068 ( 6.863 8.026 0.000) 10.561 5.476 ( 13.754 11.482 0.000) 17.917 5.724 ( -15.334 -5.903 0.000) 16.431 5.728 ( 12.930 13.338 0.000) 18.577 6.438 ( 14.921 3.316 0.000) 15.285 7.536 ( -1.777 -2.111 0.000) 2.759 7.871 ( -2.519 -8.529 0.000) 8.893 7.877 ( -4.897 -9.312 0.000) 10.521 8.000 ( -0.795 -18.390 0.000) 18.408 8.076 ( -8.358 -12.330 0.000) 14.895 9.004 ( 14.792 6.440 0.000) 16.133 9.412 ( 4.742 -1.962 0.000) 5.132 9.463 ( 8.485 16.162 0.000) 18.253 10.223 ( 3.175 -4.268 0.000) 5.320 10.236 ( -19.913 -6.155 0.000) 20.842 10.444 ( 1.812 9.597 0.000) 9.766 11.170 ( -8.140 -27.948 0.000) 29.109 11.394 ( -8.149 -2.439 0.000) 8.506 11.898 ( 3.649 21.748 0.000) 22.053 11.931 ( 13.349 11.424 0.000) 17.570 12.313 ( -1.013 35.406 0.000) 35.421 12.385 ( 4.684 34.109 0.000) 34.429 12.922 ( 9.650 0.811 0.000) 9.684 13.293 ( 31.646 9.043 0.000) 32.912 13.365 ( 22.112 3.750 0.000) 22.428 13.597 ( -12.343 -8.979 0.000) 15.263 14.948 ( 10.958 11.814 0.000) 16.114 15.310 ( 0.018 6.409 0.000) 6.409 15.726 ( 8.623 2.617 0.000) 9.012 15.953 ( 2.541 0.812 0.000) 2.668 16.455 ( -7.707 -11.686 0.000) 13.998 16.456 ( -7.245 -10.888 0.000) 13.079 21.857 ( 13.645 6.451 0.000) 15.093 22.802 ( -15.671 -9.987 0.000) 18.583 24.992 ( 4.213 13.785 0.000) 14.415 25.037 ( 2.863 13.950 0.000) 14.241 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 29.587 -23.423 0.000) 37.736 2.561 ( -17.017 -6.934 0.000) 18.376 2.885 ( 4.540 -3.826 0.000) 5.937 2.962 ( -3.886 -12.317 0.000) 12.915 4.188 ( 10.909 2.321 0.000) 11.154 4.410 ( -10.153 0.737 0.000) 10.180 5.224 ( 8.618 5.964 0.000) 10.480 5.436 ( -11.900 1.042 0.000) 11.945 5.740 ( 10.342 11.914 0.000) 15.776 5.864 ( -0.445 12.089 0.000) 12.097 6.827 ( 22.303 0.829 0.000) 22.318 7.301 ( -20.789 3.656 0.000) 21.108 7.781 ( 0.166 -37.986 0.000) 37.986 7.820 ( -2.344 -33.830 0.000) 33.911 8.005 ( 0.704 -5.322 0.000) 5.368 8.020 ( -0.632 -3.341 0.000) 3.400 9.351 ( 17.938 2.646 0.000) 18.132 9.507 ( 3.033 2.276 0.000) 3.792 9.564 ( 2.466 9.764 0.000) 10.070 9.804 ( -20.615 -0.723 0.000) 20.627 10.309 ( 4.750 -5.928 0.000) 7.596 10.410 ( -4.379 -0.068 0.000) 4.379 11.117 ( 2.642 -15.983 0.000) 16.200 11.229 ( -7.253 -5.370 0.000) 9.025 12.011 ( 6.159 12.470 0.000) 13.908 12.092 ( 0.729 0.260 0.000) 0.774 12.316 ( 2.150 47.289 0.000) 47.338 12.383 ( -2.972 41.307 0.000) 41.414 13.021 ( 7.668 -3.849 0.000) 8.580 13.264 ( -14.169 -8.666 0.000) 16.609 13.817 ( 13.022 12.651 0.000) 18.155 13.823 ( 12.454 13.812 0.000) 18.597 15.146 ( 7.886 10.241 0.000) 12.926 15.269 ( -3.948 8.491 0.000) 9.364 15.901 ( 7.104 -1.169 0.000) 7.199 15.982 ( -0.547 -1.627 0.000) 1.717 16.344 ( -2.780 -11.380 0.000) 11.714 16.347 ( -3.011 -11.028 0.000) 11.432 22.154 ( 14.946 0.486 0.000) 14.954 22.474 ( -15.782 -5.051 0.000) 16.571 25.041 ( 1.174 15.998 0.000) 16.041 25.057 ( -0.304 16.175 0.000) 16.177 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 2.070 2.070 0.000) 2.927 2.725 ( -21.343 -21.343 0.000) 30.183 2.814 ( 3.730 3.730 0.000) 5.275 2.835 ( 4.192 4.192 0.000) 5.929 4.100 ( 8.255 8.255 0.000) 11.675 4.547 ( -3.432 -3.432 0.000) 4.853 5.197 ( 5.115 5.115 0.000) 7.233 5.556 ( -6.070 -6.070 0.000) 8.584 5.770 ( 12.294 12.294 0.000) 17.386 6.009 ( 12.131 12.131 0.000) 17.156 6.540 ( 7.243 7.243 0.000) 10.243 7.291 ( -13.585 -13.585 0.000) 19.212 7.452 ( -18.842 -18.842 0.000) 26.646 7.712 ( -17.776 -17.776 0.000) 25.139 7.907 ( 1.320 1.320 0.000) 1.867 7.948 ( 0.886 0.886 0.000) 1.253 9.171 ( 9.914 9.914 0.000) 14.021 9.438 ( 3.939 3.939 0.000) 5.571 9.663 ( 3.654 3.654 0.000) 5.167 10.029 ( -12.014 -12.014 0.000) 16.991 10.147 ( -2.052 -2.052 0.000) 2.902 10.629 ( -18.832 -18.832 0.000) 26.633 10.707 ( 9.750 9.750 0.000) 13.789 11.317 ( -5.266 -5.266 0.000) 7.448 12.032 ( 5.578 5.578 0.000) 7.888 12.110 ( 5.241 5.241 0.000) 7.412 12.678 ( -2.124 -2.124 0.000) 3.003 12.967 ( 3.220 3.220 0.000) 4.553 13.371 ( 24.660 24.660 0.000) 34.874 13.507 ( 19.200 19.200 0.000) 27.153 13.513 ( 7.115 7.115 0.000) 10.063 13.581 ( 21.251 21.251 0.000) 30.053 15.165 ( 9.007 9.007 0.000) 12.738 15.397 ( 2.097 2.097 0.000) 2.966 15.796 ( 4.009 4.009 0.000) 5.670 15.962 ( 0.006 0.006 0.000) 0.008 16.250 ( -7.815 -7.815 0.000) 11.052 16.263 ( -7.611 -7.611 0.000) 10.764 21.999 ( 7.398 7.398 0.000) 10.462 22.585 ( -10.706 -10.706 0.000) 15.140 25.203 ( 6.764 6.764 0.000) 9.566 25.240 ( 5.919 5.919 0.000) 8.370 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 29.229 -22.526 0.000) 36.902 2.170 ( -30.546 -26.569 0.000) 40.484 2.886 ( 2.212 1.731 0.000) 2.809 2.896 ( 1.314 2.416 0.000) 2.750 4.284 ( 8.787 5.997 0.000) 10.639 4.445 ( -6.471 1.903 0.000) 6.745 5.302 ( 5.281 2.185 0.000) 5.715 5.422 ( -6.260 -1.789 0.000) 6.511 6.016 ( 10.165 13.879 0.000) 17.203 6.142 ( -0.539 13.885 0.000) 13.895 6.796 ( 18.045 -3.381 0.000) 18.359 7.106 ( -4.011 -25.601 0.000) 25.913 7.168 ( -8.153 -25.736 0.000) 26.997 7.257 ( -22.907 -8.732 0.000) 24.515 7.956 ( 1.691 -1.487 0.000) 2.252 7.966 ( 0.541 -0.630 0.000) 0.830 9.416 ( 13.291 4.222 0.000) 13.945 9.539 ( 4.495 1.566 0.000) 4.760 9.661 ( -2.518 0.477 0.000) 2.563 9.751 ( -13.983 -3.713 0.000) 14.467 10.150 ( 2.638 -8.122 0.000) 8.540 10.286 ( -11.262 -11.838 0.000) 16.339 10.964 ( 11.860 2.120 0.000) 12.048 11.176 ( -8.421 -0.226 0.000) 8.424 12.149 ( 4.158 4.527 0.000) 6.147 12.177 ( 1.211 5.952 0.000) 6.074 12.658 ( 2.723 -6.100 0.000) 6.680 12.808 ( -10.510 -7.085 0.000) 12.675 13.524 ( 3.345 40.796 0.000) 40.933 13.559 ( 0.150 36.738 0.000) 36.738 14.044 ( 16.027 9.076 0.000) 18.419 14.066 ( 13.793 9.484 0.000) 16.739 15.319 ( 5.718 6.431 0.000) 8.605 15.399 ( -1.936 4.089 0.000) 4.524 15.885 ( 4.136 -0.376 0.000) 4.153 15.947 ( -1.678 -1.702 0.000) 2.390 16.139 ( -2.654 -8.158 0.000) 8.579 16.147 ( -3.317 -8.085 0.000) 8.739 22.168 ( 8.877 1.030 0.000) 8.936 22.367 ( -10.197 -5.097 0.000) 11.400 25.290 ( 2.144 8.143 0.000) 8.421 25.304 ( 0.841 7.865 0.000) 7.909 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 3.144 3.144 0.000) 4.446 1.614 ( -24.274 -24.274 0.000) 34.329 2.929 ( 1.553 1.553 0.000) 2.196 2.936 ( 0.948 0.948 0.000) 1.341 4.402 ( 4.684 4.684 0.000) 6.625 4.461 ( -0.881 -0.881 0.000) 1.246 5.339 ( 1.712 1.712 0.000) 2.421 5.379 ( -2.120 -2.120 0.000) 2.998 6.287 ( 11.248 11.248 0.000) 15.906 6.376 ( 5.499 5.499 0.000) 7.777 6.743 ( -8.838 -8.838 0.000) 12.499 6.764 ( 3.069 3.069 0.000) 4.340 6.775 ( -11.025 -11.025 0.000) 15.591 6.991 ( -14.751 -14.751 0.000) 20.860 7.957 ( 0.723 0.723 0.000) 1.022 7.964 ( 0.080 0.080 0.000) 0.114 9.533 ( 6.665 6.665 0.000) 9.426 9.582 ( 2.304 2.304 0.000) 3.259 9.633 ( -2.177 -2.177 0.000) 3.079 9.663 ( -4.866 -4.866 0.000) 6.882 10.015 ( -3.810 -3.810 0.000) 5.389 10.050 ( -7.910 -7.910 0.000) 11.186 11.082 ( 6.554 6.554 0.000) 9.269 11.171 ( -1.597 -1.597 0.000) 2.258 12.242 ( 3.609 3.609 0.000) 5.104 12.262 ( 1.926 1.926 0.000) 2.724 12.544 ( -2.366 -2.366 0.000) 3.346 12.609 ( -8.269 -8.269 0.000) 11.694 14.115 ( 10.204 10.204 0.000) 14.430 14.118 ( 9.971 9.971 0.000) 14.101 14.222 ( 10.855 10.855 0.000) 15.351 14.243 ( 9.027 9.027 0.000) 12.766 15.415 ( 2.939 2.939 0.000) 4.157 15.443 ( 0.281 0.281 0.000) 0.397 15.888 ( 0.727 0.727 0.000) 1.029 15.913 ( -1.544 -1.544 0.000) 2.183 16.018 ( -3.122 -3.122 0.000) 4.416 16.022 ( -3.496 -3.496 0.000) 4.945 22.203 ( 2.433 2.433 0.000) 3.441 22.270 ( -4.042 -4.042 0.000) 5.716 25.395 ( 2.367 2.367 0.000) 3.348 25.400 ( 1.865 1.865 0.000) 2.637 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.000 0.000 33.263) 33.263 0.752 ( 0.000 0.000 33.263) 33.263 0.958 ( 0.000 0.000 41.783) 41.783 1.988 ( 0.000 0.000 -11.473) 11.473 1.988 ( 0.000 0.000 -11.473) 11.473 3.589 ( 0.000 0.000 -0.101) 0.101 3.589 ( 0.000 -0.000 -0.101) 0.101 3.795 ( -0.000 0.000 -36.655) 36.655 4.421 ( -0.000 0.000 -15.348) 15.348 4.421 ( -0.000 -0.000 -15.348) 15.348 5.498 ( 0.000 0.000 27.321) 27.321 5.498 ( -0.000 -0.000 27.321) 27.321 5.800 ( 0.000 0.000 35.318) 35.318 6.592 ( 0.000 0.000 -19.666) 19.666 6.592 ( 0.000 0.000 -19.666) 19.666 7.022 ( 0.000 0.000 -16.223) 16.223 7.415 ( 0.000 0.000 0.404) 0.404 7.659 ( 0.000 0.000 6.993) 6.993 7.659 ( -0.000 -0.000 6.993) 6.993 9.238 ( 0.000 0.000 -1.917) 1.917 9.451 ( -0.000 -0.000 -3.697) 3.697 9.451 ( 0.000 0.000 -3.697) 3.697 9.564 ( -0.000 -0.000 1.539) 1.539 9.645 ( 0.000 0.000 2.862) 2.862 9.645 ( -0.000 -0.000 2.862) 2.862 10.874 ( 0.000 0.000 -0.078) 0.078 10.874 ( 0.000 0.000 -0.078) 0.078 12.373 ( 0.000 0.000 1.772) 1.772 12.647 ( -0.000 0.000 0.005) 0.005 12.647 ( 0.000 0.000 0.005) 0.005 13.134 ( 0.000 -0.000 0.114) 0.114 14.554 ( 0.000 0.000 -0.000) 0.000 14.554 ( -0.000 0.000 -0.000) 0.000 15.399 ( -0.000 -0.000 -4.085) 4.085 16.294 ( 0.000 0.000 3.003) 3.003 16.940 ( -0.000 -0.000 0.046) 0.046 18.229 ( 0.000 0.000 0.144) 0.144 18.229 ( 0.000 0.000 0.144) 0.144 18.238 ( 0.000 0.000 -0.144) 0.144 18.238 ( 0.000 0.000 -0.144) 0.144 25.224 ( -0.000 0.000 -0.167) 0.167 26.035 ( -0.000 -0.000 0.082) 0.082 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 18.234 0.000 8.566) 20.146 1.090 ( 26.314 0.000 21.431) 33.937 1.551 ( 23.689 0.000 2.732) 23.846 2.110 ( 10.755 0.000 -9.584) 14.406 2.150 ( 17.474 0.000 2.502) 17.652 3.480 ( 4.839 0.000 3.299) 5.856 3.663 ( 6.901 0.000 -0.698) 6.936 4.380 ( 37.529 0.000 -26.357) 45.860 4.502 ( 7.270 0.000 -13.817) 15.613 4.783 ( 2.738 0.000 8.078) 8.529 5.292 ( 5.708 0.000 -13.285) 14.459 5.588 ( 8.674 0.000 25.708) 27.132 6.232 ( 17.226 0.000 9.531) 19.686 6.544 ( 3.152 0.000 -9.645) 10.146 6.664 ( 6.867 0.000 -19.178) 20.370 7.319 ( 19.651 0.000 -10.104) 22.096 7.449 ( 10.662 0.000 -6.360) 12.415 7.681 ( 2.155 0.000 6.878) 7.208 7.973 ( 17.781 0.000 13.357) 22.239 9.364 ( 11.098 0.000 -4.685) 12.046 9.545 ( 4.529 0.000 2.623) 5.234 9.580 ( 12.232 0.000 -3.620) 12.756 9.690 ( 11.819 0.000 3.234) 12.253 9.767 ( 11.611 0.000 2.939) 11.977 9.773 ( 12.936 0.000 2.204) 13.122 10.840 ( -3.180 0.000 -0.108) 3.182 10.975 ( 9.818 0.000 -0.935) 9.863 11.970 ( -15.351 0.000 22.539) 27.270 12.667 ( 1.908 0.000 0.006) 1.908 13.103 ( -1.832 0.000 -8.558) 8.752 13.478 ( 35.359 0.000 -39.130) 52.739 14.505 ( -4.154 0.000 -0.263) 4.163 14.516 ( -3.599 0.000 -0.000) 3.599 15.033 ( -23.396 0.000 -1.176) 23.426 15.901 ( -22.357 0.000 20.316) 30.209 16.149 ( -16.124 0.000 3.113) 16.422 18.184 ( -4.313 0.000 0.137) 4.316 18.192 ( -4.369 0.000 -0.137) 4.371 18.605 ( 30.874 0.000 -0.297) 30.876 20.792 ( 112.850 0.000 -70.418) 133.018 25.048 ( -20.801 0.000 7.728) 22.190 25.269 ( -40.110 0.000 30.111) 50.154 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 37.672 0.000 -22.061) 43.656 1.658 ( 26.287 0.000 11.129) 28.546 1.856 ( 12.767 0.000 -20.667) 24.292 2.376 ( 13.504 0.000 -5.679) 14.650 2.666 ( 26.454 0.000 13.962) 29.912 3.837 ( 26.216 0.000 26.331) 37.156 3.861 ( 11.773 0.000 -1.825) 11.914 4.621 ( -2.561 0.000 20.902) 21.058 4.685 ( 9.317 0.000 -9.323) 13.180 5.266 ( 27.464 0.000 -24.971) 37.118 5.365 ( 8.348 0.000 -18.468) 20.268 5.856 ( 16.897 0.000 20.451) 26.528 6.220 ( -8.538 0.000 -32.486) 33.589 6.870 ( 12.844 0.000 -17.562) 21.758 7.175 ( 45.659 0.000 21.275) 50.372 7.506 ( 8.888 0.000 -1.517) 9.016 7.745 ( 3.871 0.000 6.657) 7.700 7.980 ( 20.990 0.000 3.876) 21.345 8.386 ( 31.132 0.000 3.488) 31.327 9.443 ( -3.439 0.000 10.045) 10.618 9.748 ( 15.979 0.000 -6.277) 17.167 9.933 ( 20.418 0.000 -3.557) 20.726 10.062 ( 14.060 0.000 -1.068) 14.100 10.114 ( 21.357 0.000 3.353) 21.619 10.120 ( 25.117 0.000 2.525) 25.243 10.754 ( -4.223 0.000 -0.329) 4.235 11.262 ( 16.822 0.000 -2.374) 16.989 11.729 ( -7.409 0.000 14.132) 15.956 12.726 ( 3.794 0.000 0.006) 3.794 13.002 ( -6.976 0.000 -17.234) 18.592 13.959 ( 12.088 0.000 -4.200) 12.797 14.407 ( -6.829 0.000 -0.000) 6.829 14.434 ( -2.057 0.000 -8.638) 8.880 14.732 ( -6.388 0.000 -4.144) 7.615 15.499 ( -19.240 0.000 7.872) 20.788 15.891 ( -8.736 0.000 5.162) 10.147 18.053 ( -8.177 0.000 0.117) 8.178 18.060 ( -8.272 0.000 -0.117) 8.272 19.334 ( 36.593 0.000 -0.625) 36.599 22.403 ( 51.271 0.000 -40.006) 65.032 24.449 ( -23.229 0.000 30.594) 38.413 24.790 ( -19.510 0.000 0.723) 19.524 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 26.250 0.000 -24.212) 35.711 2.139 ( 19.752 0.000 5.403) 20.477 2.287 ( 30.100 0.000 -13.415) 32.954 2.629 ( 10.379 0.000 -2.371) 10.646 3.123 ( 16.450 0.000 20.287) 26.118 4.132 ( 13.797 0.000 -2.317) 13.990 4.324 ( 15.294 0.000 23.242) 27.822 4.804 ( 23.028 0.000 13.852) 26.873 4.855 ( 6.609 0.000 -4.097) 7.776 5.142 ( -9.849 0.000 -2.347) 10.125 5.990 ( -4.379 0.000 -30.511) 30.823 6.147 ( 29.823 0.000 -31.322) 43.249 6.270 ( 22.253 0.000 13.225) 25.886 7.185 ( 17.061 0.000 -15.016) 22.728 7.659 ( 8.948 0.000 17.983) 20.087 7.838 ( 5.132 0.000 6.651) 8.401 8.141 ( 30.776 0.000 13.138) 33.463 8.320 ( 26.405 0.000 8.657) 27.788 9.121 ( 20.557 0.000 -7.766) 21.975 9.461 ( 17.958 0.000 4.997) 18.641 10.119 ( 19.203 0.000 -6.164) 20.168 10.253 ( 2.966 0.000 -1.753) 3.445 10.287 ( 8.934 0.000 -5.165) 10.320 10.627 ( 27.586 0.000 3.216) 27.773 10.653 ( 24.434 0.000 3.889) 24.741 10.805 ( 15.270 0.000 -1.787) 15.375 11.604 ( 14.384 0.000 -0.605) 14.397 11.689 ( 3.096 0.000 12.919) 13.285 12.824 ( 5.633 0.000 0.007) 5.633 12.881 ( -2.387 0.000 -26.060) 26.169 14.052 ( -1.345 0.000 13.036) 13.105 14.238 ( -9.361 0.000 -0.000) 9.361 14.361 ( -5.384 0.000 -1.403) 5.564 14.696 ( -2.556 0.000 3.196) 4.092 15.170 ( -7.710 0.000 -12.493) 14.681 15.771 ( -2.781 0.000 7.949) 8.421 17.852 ( -11.020 0.000 0.085) 11.020 17.856 ( -11.122 0.000 -0.085) 11.122 20.068 ( 33.882 0.000 -0.936) 33.895 23.142 ( 22.466 0.000 -17.842) 28.689 24.104 ( -12.371 0.000 17.236) 21.216 24.375 ( -19.757 0.000 -0.237) 19.759 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 23.009 0.000 -6.241) 23.841 2.478 ( 13.169 0.000 2.240) 13.358 2.798 ( 5.885 0.000 -0.662) 5.922 2.970 ( 32.126 0.000 -13.803) 34.966 3.346 ( 6.421 0.000 25.897) 26.681 4.412 ( 12.785 0.000 -1.942) 12.931 4.584 ( 11.874 0.000 -4.304) 12.630 4.856 ( -11.375 0.000 -1.159) 11.434 4.952 ( 2.763 0.000 -0.951) 2.923 5.486 ( 31.707 0.000 25.868) 40.921 5.764 ( -11.972 0.000 -39.159) 40.948 6.743 ( 22.551 0.000 7.247) 23.687 6.766 ( 23.488 0.000 -9.800) 25.450 7.541 ( 15.435 0.000 -11.729) 19.386 7.807 ( 6.733 0.000 24.879) 25.774 7.975 ( 9.389 0.000 6.416) 11.372 8.561 ( 17.907 0.000 -0.191) 17.908 8.904 ( 16.413 0.000 14.718) 22.045 9.328 ( 15.397 0.000 -7.820) 17.269 9.956 ( 13.237 0.000 -26.380) 29.515 10.092 ( -14.136 0.000 -0.352) 14.141 10.507 ( 19.309 0.000 -0.991) 19.334 10.599 ( 21.993 0.000 9.633) 24.010 11.093 ( 16.761 0.000 6.959) 18.148 11.227 ( 28.931 0.000 1.335) 28.962 11.297 ( 26.729 0.000 -1.198) 26.756 11.733 ( -0.420 0.000 -2.162) 2.202 11.900 ( 16.061 0.000 15.219) 22.127 12.960 ( 7.379 0.000 0.007) 7.379 12.969 ( 10.027 0.000 -27.467) 29.241 13.936 ( -9.373 0.000 -0.631) 9.394 14.025 ( -10.962 0.000 -0.000) 10.962 14.233 ( -7.309 0.000 10.299) 12.629 14.474 ( -14.680 0.000 6.099) 15.896 15.298 ( 16.152 0.000 -11.276) 19.699 15.791 ( 4.952 0.000 7.115) 8.668 17.609 ( -11.980 0.000 0.043) 11.980 17.612 ( -12.058 0.000 -0.043) 12.058 20.742 ( 31.327 0.000 -0.898) 31.340 23.370 ( -1.253 0.000 -5.343) 5.488 23.855 ( -11.716 0.000 2.277) 11.935 24.027 ( -12.552 0.000 3.755) 13.102 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.697 ( 8.160 0.000 0.738) 8.193 2.836 ( 20.841 0.000 8.266) 22.420 2.878 ( 1.984 0.000 -0.095) 1.986 3.362 ( 3.120 0.000 24.557) 24.754 3.631 ( 23.533 0.000 -13.764) 27.263 4.571 ( -11.785 0.000 0.536) 11.798 4.650 ( 9.913 0.000 -1.198) 9.985 4.863 ( 10.340 0.000 -19.077) 21.699 4.973 ( -0.641 0.000 0.122) 0.652 5.489 ( -12.420 0.000 -41.596) 43.411 6.121 ( 27.007 0.000 30.440) 40.693 7.034 ( 2.080 0.000 16.552) 16.682 7.176 ( 18.611 0.000 3.375) 18.915 7.731 ( 2.587 0.000 -4.585) 5.264 8.026 ( 14.921 0.000 10.506) 18.248 8.297 ( 21.246 0.000 1.933) 21.333 8.735 ( -0.987 0.000 7.782) 7.845 9.261 ( 20.022 0.000 -5.543) 20.775 9.659 ( 12.537 0.000 -16.903) 21.045 9.735 ( -19.707 0.000 -0.188) 19.708 10.087 ( 4.729 0.000 -24.955) 25.399 10.917 ( 15.042 0.000 16.189) 22.099 10.952 ( 9.284 0.000 7.698) 12.061 11.258 ( 0.421 0.000 4.448) 4.468 11.770 ( 22.149 0.000 0.592) 22.157 11.806 ( 20.846 0.000 -0.574) 20.854 11.821 ( 12.034 0.000 -4.463) 12.835 12.245 ( 14.546 0.000 19.128) 24.030 13.129 ( 8.949 0.000 0.006) 8.949 13.197 ( 9.799 0.000 -21.580) 23.701 13.695 ( -12.618 0.000 -8.198) 15.048 13.790 ( -11.549 0.000 -0.000) 11.549 14.053 ( -8.596 0.000 4.897) 9.893 14.216 ( -9.966 0.000 3.658) 10.617 15.704 ( 20.571 0.000 -1.065) 20.599 15.961 ( 10.175 0.000 4.107) 10.972 17.376 ( -9.855 0.000 0.002) 9.855 17.377 ( -9.900 0.000 -0.002) 9.900 21.377 ( 30.021 0.000 -0.594) 30.027 23.096 ( -21.844 0.000 0.058) 21.844 23.688 ( -5.063 0.000 -1.922) 5.416 23.817 ( -8.689 0.000 2.538) 9.052 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( 4.435 0.000 0.173) 4.438 2.885 ( -1.279 0.000 0.026) 1.279 3.197 ( 12.995 0.000 16.561) 21.051 3.359 ( -3.199 0.000 21.048) 21.289 4.043 ( 15.674 0.000 -8.959) 18.053 4.321 ( -12.165 0.000 -1.508) 12.258 4.822 ( 6.680 0.000 -0.451) 6.695 4.928 ( -3.651 0.000 0.086) 3.652 5.061 ( 8.969 0.000 -30.576) 31.864 5.255 ( -10.064 0.000 -38.762) 40.047 6.602 ( 19.301 0.000 31.230) 36.712 6.921 ( -11.243 0.000 28.992) 31.096 7.501 ( 12.544 0.000 1.056) 12.589 7.692 ( -5.759 0.000 -0.837) 5.820 8.359 ( 15.299 0.000 4.844) 16.047 8.620 ( -9.399 0.000 7.567) 12.067 8.786 ( 24.597 0.000 0.104) 24.597 9.287 ( -23.235 0.000 -0.137) 23.235 9.600 ( 12.033 0.000 -24.097) 26.934 9.767 ( -3.052 0.000 -23.043) 23.244 10.325 ( 19.105 0.000 -4.825) 19.705 10.751 ( -18.768 0.000 8.842) 20.746 11.223 ( 8.996 0.000 4.761) 10.178 11.298 ( 1.173 0.000 4.954) 5.091 12.100 ( 8.702 0.000 0.186) 8.704 12.111 ( 7.599 0.000 -0.184) 7.601 12.139 ( 15.943 0.000 12.064) 19.993 12.375 ( -3.843 0.000 20.418) 20.776 13.329 ( 10.255 0.000 0.002) 10.255 13.348 ( 5.726 0.000 -19.180) 20.016 13.480 ( -7.606 0.000 -19.859) 21.266 13.553 ( -11.217 0.000 0.000) 11.217 13.952 ( -0.124 0.000 3.976) 3.978 14.037 ( -7.203 0.000 4.580) 8.536 16.055 ( 11.270 0.000 1.823) 11.417 16.129 ( 3.806 0.000 2.343) 4.469 17.227 ( -3.920 0.000 -0.006) 3.920 17.227 ( -3.965 0.000 0.006) 3.965 21.990 ( 29.013 0.000 -0.208) 29.014 22.576 ( -27.173 0.000 0.137) 27.173 23.621 ( -0.904 0.000 -0.265) 0.942 23.667 ( -5.226 0.000 0.454) 5.246 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 23.633 23.633 -3.503) 33.606 1.162 ( 13.841 13.841 21.693) 29.218 1.679 ( 7.521 7.521 -13.976) 17.563 2.044 ( 2.931 2.931 -12.667) 13.328 2.457 ( 18.600 18.600 10.227) 28.222 3.614 ( 14.852 14.852 10.954) 23.689 3.729 ( 6.596 6.596 -1.383) 9.430 4.488 ( -0.077 -0.077 -13.585) 13.585 4.549 ( -6.123 -6.123 22.684) 24.281 4.779 ( 27.608 27.608 -25.623) 46.701 5.542 ( 9.148 9.148 -21.991) 25.514 5.556 ( 6.862 6.862 27.835) 29.478 6.446 ( 11.033 11.033 -6.371) 16.854 6.681 ( 13.844 13.844 -2.015) 19.682 6.731 ( 7.619 7.619 -17.771) 20.782 7.373 ( 0.313 0.313 -5.102) 5.121 7.598 ( 23.654 23.654 -11.772) 35.462 7.952 ( 11.680 11.680 11.430) 20.087 8.040 ( 9.699 9.699 14.251) 19.779 9.357 ( 2.879 2.879 -7.782) 8.783 9.570 ( 6.444 6.444 3.048) 9.609 9.679 ( 3.997 3.997 11.231) 12.573 9.691 ( 4.327 4.327 0.458) 6.136 9.823 ( 9.717 9.717 2.187) 13.914 10.024 ( 15.226 15.226 -0.327) 21.535 10.905 ( 2.427 2.427 -2.173) 4.063 10.994 ( 5.712 5.712 -0.345) 8.086 11.959 ( -3.107 -3.107 17.479) 18.023 12.570 ( -3.672 -3.672 0.005) 5.193 13.091 ( -2.222 -2.222 -10.914) 11.357 13.752 ( 18.326 18.326 -30.495) 40.020 14.343 ( -10.075 -10.075 -0.000) 14.249 14.598 ( 2.867 2.867 -1.972) 4.509 14.904 ( -8.411 -8.411 -2.199) 12.096 15.740 ( -12.720 -12.720 15.594) 23.807 16.027 ( -9.127 -9.127 3.045) 13.261 18.076 ( -7.139 -7.139 0.330) 10.101 18.097 ( -6.657 -6.657 -0.332) 9.420 18.938 ( 26.780 26.780 -0.032) 37.873 21.667 ( 59.736 59.736 -59.309) 103.220 24.810 ( -21.921 -21.921 29.557) 42.833 25.030 ( -14.480 -14.480 8.684) 22.243 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 27.083 15.258 -15.503) 34.737 1.622 ( 25.492 -0.236 7.456) 26.561 1.865 ( 14.655 -0.551 -15.735) 21.510 2.227 ( 12.928 -5.743 -9.099) 16.820 2.827 ( 16.247 9.287 14.778) 23.845 3.899 ( 8.665 7.466 0.111) 11.438 4.081 ( 26.619 18.044 19.772) 37.751 4.394 ( 0.772 -5.991 13.484) 14.775 4.698 ( 12.928 -18.165 -1.268) 22.332 5.415 ( 7.358 8.630 -14.525) 18.428 5.496 ( 20.133 29.765 -11.722) 37.798 5.920 ( 15.022 7.213 2.767) 16.892 6.492 ( -2.091 16.191 -27.380) 31.877 6.961 ( 14.292 7.732 -15.929) 22.755 7.301 ( 41.256 11.424 15.112) 45.397 7.460 ( 8.022 -0.141 -2.153) 8.307 8.030 ( 4.364 23.087 9.459) 25.328 8.125 ( 12.907 11.829 9.591) 19.962 8.446 ( 32.959 6.608 1.549) 33.650 9.533 ( 9.663 -4.168 -7.325) 12.822 9.605 ( -0.797 6.132 11.816) 13.336 9.848 ( 18.991 -10.886 2.575) 22.041 10.028 ( 19.087 2.460 0.876) 19.265 10.126 ( 21.212 3.578 4.213) 21.920 10.293 ( 8.978 8.606 -3.817) 13.009 10.887 ( -1.174 11.157 -3.897) 11.876 11.258 ( 16.517 -0.067 -2.226) 16.667 11.878 ( -2.397 11.623 12.499) 17.236 12.565 ( 2.040 -11.865 0.313) 12.043 13.010 ( -4.643 -0.187 -19.790) 20.328 14.027 ( 0.951 1.751 3.589) 4.105 14.141 ( -2.479 -10.642 -2.511) 11.212 14.629 ( -1.761 6.603 -5.960) 9.068 14.786 ( -1.441 4.725 -4.646) 6.781 15.429 ( -16.006 -6.263 3.585) 17.558 15.856 ( -6.711 -3.013 6.284) 9.675 17.916 ( -8.543 -11.026 0.331) 13.952 17.939 ( -8.708 -9.871 -0.363) 13.168 19.571 ( 32.152 20.058 -0.254) 37.897 22.728 ( 40.317 26.870 -32.740) 58.475 24.391 ( -15.878 -4.645 25.937) 30.764 24.702 ( -17.403 -7.999 0.724) 19.167 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 17.294 -4.403 -8.867) 19.927 2.197 ( 26.564 6.754 -6.301) 28.124 2.325 ( 27.935 -0.829 -9.839) 29.629 2.513 ( 13.928 -7.422 -4.507) 16.413 3.126 ( 12.512 -0.105 20.376) 23.911 4.034 ( 5.708 2.308 -1.604) 6.362 4.488 ( 13.463 4.772 8.662) 16.705 4.741 ( 28.193 4.709 22.139) 36.155 4.910 ( 3.982 -15.473 0.068) 15.977 5.391 ( 2.230 25.927 -12.230) 28.753 5.899 ( 7.215 5.927 -3.897) 10.118 6.325 ( 22.577 19.309 -27.055) 40.181 6.513 ( 8.319 11.846 -9.084) 17.089 7.293 ( 17.149 8.816 -12.345) 22.896 7.693 ( 13.377 2.527 7.100) 15.354 7.961 ( 3.759 10.194 19.438) 22.268 8.233 ( 29.216 7.781 9.599) 31.722 8.419 ( 21.286 11.758 6.998) 25.304 9.163 ( 25.727 2.966 -8.175) 27.157 9.528 ( 5.138 7.439 11.758) 14.832 9.873 ( 15.612 -16.364 -9.658) 24.592 10.254 ( 10.625 0.536 -1.811) 10.791 10.367 ( 1.567 2.139 1.453) 3.024 10.445 ( 24.238 -7.140 -0.485) 25.272 10.675 ( 27.751 1.250 3.256) 27.970 10.989 ( 16.229 12.120 -5.090) 20.885 11.603 ( 15.151 -0.251 -1.803) 15.260 11.894 ( 3.519 14.927 13.578) 20.483 12.615 ( 2.456 -14.129 -1.626) 14.433 12.971 ( 2.758 5.021 -24.500) 25.161 13.802 ( -13.818 -19.898 1.370) 24.265 14.246 ( 3.813 4.111 14.665) 15.701 14.479 ( -11.072 3.025 0.562) 11.492 14.807 ( -1.436 9.470 1.568) 9.705 15.175 ( -4.346 0.720 -14.716) 15.361 15.761 ( -2.010 -0.723 7.938) 8.220 17.718 ( -10.554 -11.670 0.234) 15.736 17.734 ( -10.878 -10.655 -0.277) 15.229 20.226 ( 30.704 13.800 -0.582) 33.668 23.346 ( 19.625 17.810 -15.075) 30.489 24.125 ( -11.957 0.765 12.109) 17.035 24.342 ( -15.664 -1.801 2.284) 15.932 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 16.574 -10.447 4.263) 20.051 2.604 ( 13.333 1.608 -3.077) 13.777 2.757 ( 13.411 -2.738 -2.179) 13.860 2.997 ( 30.173 2.125 -12.358) 32.675 3.338 ( 8.460 -0.221 19.889) 21.615 4.198 ( 10.156 -3.002 -8.553) 13.613 4.754 ( 11.009 4.816 -1.705) 12.136 4.822 ( -8.369 -2.954 -0.888) 8.919 5.320 ( 22.153 4.221 27.691) 35.712 5.506 ( 8.409 17.842 -14.256) 24.337 5.915 ( -2.270 21.016 -13.764) 25.224 6.645 ( 13.509 -0.184 -0.487) 13.519 6.931 ( 23.464 6.606 -14.725) 28.479 7.570 ( 5.527 6.296 4.373) 9.450 7.948 ( 12.959 9.082 11.336) 19.466 8.086 ( 13.077 8.754 5.986) 16.837 8.660 ( 15.587 9.620 1.812) 18.406 8.995 ( 23.407 7.707 10.666) 26.852 9.386 ( 9.166 7.278 -4.164) 12.423 9.866 ( 13.392 -8.543 -14.070) 21.220 10.157 ( 10.672 -18.286 -7.746) 22.545 10.207 ( -6.630 -0.251 3.170) 7.353 10.438 ( 6.730 -7.285 -1.180) 9.988 10.923 ( 16.524 -7.728 7.074) 19.565 11.319 ( 34.173 3.971 7.164) 35.141 11.531 ( 27.913 9.767 -3.615) 29.792 11.808 ( 6.686 8.637 -2.667) 11.243 12.056 ( 12.492 11.871 13.252) 21.739 12.697 ( 6.175 -15.499 -4.347) 17.241 13.127 ( 10.562 7.532 -20.760) 24.480 13.512 ( -13.735 -25.733 -0.496) 29.173 14.115 ( -16.370 -2.053 1.017) 16.530 14.342 ( -1.297 7.939 12.070) 14.505 14.653 ( -10.451 14.230 2.106) 17.781 15.318 ( 15.051 1.816 -10.047) 18.188 15.790 ( 4.985 0.082 6.452) 8.154 17.487 ( -11.319 -10.914 0.152) 15.725 17.498 ( -11.596 -10.242 -0.179) 15.472 20.845 ( 29.151 9.106 -0.628) 30.547 23.505 ( -7.182 10.039 -3.380) 12.798 23.876 ( -7.835 2.855 -1.548) 8.482 24.103 ( -8.508 8.011 5.401) 12.874 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 12.434 -12.448 9.297) 19.899 2.764 ( 3.375 -5.829 -0.313) 6.742 3.061 ( 14.826 7.038 2.797) 16.649 3.380 ( 5.318 1.559 17.205) 18.075 3.657 ( 23.119 2.708 -14.348) 27.344 4.411 ( 8.228 -4.522 -10.650) 14.198 4.633 ( -7.898 0.572 -3.380) 8.610 4.894 ( 1.549 0.333 -14.568) 14.653 5.499 ( 2.533 34.622 -6.217) 35.266 5.696 ( 0.284 10.261 2.003) 10.458 6.049 ( 18.935 5.910 11.660) 23.009 6.864 ( 4.545 -9.078 19.416) 21.910 7.348 ( 15.777 5.118 -11.697) 20.296 7.592 ( 1.119 -1.855 -3.078) 3.764 8.252 ( 13.810 14.179 14.099) 24.301 8.451 ( 21.496 11.735 0.971) 24.510 8.821 ( 0.252 8.823 8.287) 12.108 9.413 ( 18.212 14.853 -3.996) 23.838 9.613 ( 5.619 -2.271 -14.877) 16.064 9.844 ( -8.475 7.745 -3.780) 12.087 10.103 ( 1.294 0.097 -18.232) 18.279 10.455 ( 13.172 -34.408 -0.235) 36.844 10.627 ( 9.649 -25.728 7.061) 28.370 11.073 ( -3.162 -5.442 17.050) 18.175 11.774 ( 12.793 -3.803 -5.330) 14.371 12.030 ( 22.633 6.211 8.602) 24.996 12.176 ( 21.510 24.328 -0.864) 32.486 12.323 ( 11.929 12.332 10.287) 20.005 12.857 ( 7.976 -16.487 -2.380) 18.469 13.229 ( -10.102 -20.024 -5.078) 22.995 13.337 ( 4.539 -5.858 -9.127) 11.757 13.777 ( -13.401 -0.353 -10.421) 16.979 14.289 ( -3.813 9.238 7.537) 12.518 14.448 ( -8.583 20.590 0.984) 22.329 15.699 ( 19.607 -0.391 -0.720) 19.624 15.953 ( 9.659 -0.583 3.606) 10.326 17.267 ( -9.340 -9.894 0.093) 13.606 17.273 ( -9.519 -9.493 -0.101) 13.443 21.443 ( 28.537 5.715 -0.433) 29.107 23.133 ( -23.689 1.831 0.112) 23.760 23.800 ( -2.583 11.555 -2.092) 12.023 23.939 ( -7.533 11.496 2.461) 13.963 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.680 ( 7.123 -10.543 6.613) 14.340 2.775 ( -2.092 -7.919 2.819) 8.662 3.319 ( 9.020 6.198 8.587) 13.911 3.419 ( -1.000 4.355 13.433) 14.156 4.077 ( 16.441 3.048 -10.351) 19.666 4.352 ( -10.585 3.518 -2.849) 11.512 4.670 ( 7.869 -5.598 -18.891) 21.216 4.828 ( -6.590 -4.355 -22.416) 23.767 5.562 ( 3.790 33.688 -4.180) 34.157 5.643 ( -3.669 29.485 -2.761) 29.840 6.465 ( 18.680 -8.216 24.911) 32.203 6.783 ( -11.061 -9.726 28.054) 31.685 7.579 ( 7.018 3.543 -8.514) 11.588 7.641 ( 1.085 -3.701 -12.670) 13.243 8.521 ( 12.196 14.761 14.168) 23.819 8.735 ( -7.790 11.894 12.486) 18.922 8.921 ( 22.863 10.543 0.068) 25.177 9.374 ( -20.049 6.896 -1.614) 21.263 9.683 ( 8.528 7.855 -25.227) 27.764 9.811 ( -2.999 4.367 -21.339) 21.987 10.308 ( 17.563 -3.309 -2.139) 17.999 10.593 ( -3.513 -26.385 2.264) 26.714 10.787 ( 5.242 -29.666 6.316) 30.781 10.895 ( -8.725 -12.296 8.445) 17.281 12.081 ( 15.085 -4.921 10.690) 19.132 12.275 ( -0.193 -5.204 17.988) 18.727 12.497 ( 8.412 24.503 -0.358) 25.909 12.519 ( 5.597 22.990 1.676) 23.721 12.952 ( 1.507 -21.934 -1.489) 22.036 13.034 ( -7.146 -25.210 -3.749) 26.470 13.426 ( 6.503 -3.936 -10.297) 12.799 13.588 ( -7.437 0.471 -17.927) 19.414 14.238 ( 0.351 16.419 4.773) 17.102 14.305 ( -5.343 21.763 1.769) 22.479 16.038 ( 11.037 -1.549 1.793) 11.288 16.113 ( 3.538 -1.483 2.132) 4.389 17.125 ( -3.706 -9.227 0.036) 9.944 17.128 ( -3.897 -9.066 -0.038) 9.869 22.030 ( 28.068 3.310 -0.156) 28.263 22.602 ( -26.879 1.776 0.081) 26.937 23.759 ( -0.465 13.250 -0.305) 13.262 23.804 ( -4.806 12.981 0.459) 13.850 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 5.749 5.749 7.682) 11.185 1.863 ( 12.459 12.459 -14.355) 22.727 1.940 ( 20.320 20.320 -14.142) 32.029 2.238 ( 5.204 5.204 -6.089) 9.552 2.980 ( 5.920 5.920 19.726) 21.429 4.117 ( 11.747 11.747 -2.744) 16.838 4.397 ( -0.723 -0.723 -2.750) 2.934 4.410 ( 4.674 4.674 15.344) 16.708 4.540 ( 20.344 20.344 17.430) 33.639 5.471 ( -0.053 -0.053 -20.320) 20.320 6.189 ( 20.824 20.824 16.492) 33.753 6.251 ( 29.973 29.973 -18.890) 46.406 6.695 ( 4.012 4.012 -26.597) 27.195 7.179 ( 12.057 12.057 -17.442) 24.393 7.544 ( 8.415 8.415 -0.143) 11.901 7.682 ( 26.606 26.606 12.459) 39.635 8.273 ( 2.949 2.949 22.821) 23.199 8.493 ( 12.285 12.285 11.646) 20.916 8.836 ( 32.743 32.743 -5.349) 46.614 9.447 ( 1.302 1.302 -10.450) 10.611 9.739 ( 4.931 4.931 2.600) 7.443 9.827 ( 4.696 4.696 15.654) 17.005 10.154 ( 14.942 14.942 -0.235) 21.132 10.285 ( 12.104 12.104 3.084) 17.393 10.438 ( 5.513 5.513 -5.554) 9.573 11.082 ( 3.715 3.715 -10.418) 11.668 11.328 ( 9.958 9.958 -0.531) 14.093 12.098 ( 7.167 7.167 14.218) 17.461 12.355 ( -6.421 -6.421 0.023) 9.081 13.013 ( 1.770 1.770 -24.846) 24.972 13.740 ( -18.554 -18.554 0.000) 26.239 14.230 ( 7.464 7.464 14.315) 17.787 14.638 ( -5.500 -5.500 -0.584) 7.800 14.917 ( 6.724 6.724 -5.882) 11.181 15.280 ( -6.831 -6.831 -6.864) 11.851 15.788 ( -2.927 -2.927 7.630) 8.681 17.671 ( -11.849 -11.849 0.651) 16.769 17.710 ( -11.555 -11.555 -0.653) 16.354 20.055 ( 24.951 24.951 -0.040) 35.287 23.324 ( 27.282 27.282 -19.301) 43.140 24.280 ( -6.976 -6.976 13.275) 16.539 24.501 ( -9.327 -9.327 3.791) 13.724 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 9.878 -3.192 4.611) 11.359 2.202 ( 21.664 -3.540 -5.534) 22.638 2.362 ( 9.635 2.012 -5.689) 11.369 2.522 ( 26.839 11.377 -10.387) 30.946 3.113 ( 7.950 -0.408 19.513) 21.074 4.262 ( 2.815 16.955 -3.033) 17.453 4.509 ( 13.659 0.363 -1.299) 13.726 4.676 ( 14.447 -2.836 8.874) 17.190 4.905 ( 12.214 6.188 11.204) 17.692 5.541 ( 8.966 -0.614 -17.475) 19.650 6.476 ( 9.701 33.694 3.925) 35.282 6.650 ( 1.950 3.167 -10.248) 10.902 6.897 ( 19.088 32.123 -17.234) 41.149 7.477 ( 17.622 7.384 -10.902) 21.998 7.799 ( 15.368 8.447 3.328) 17.850 8.159 ( 1.044 9.049 19.629) 21.640 8.362 ( 21.957 5.863 11.513) 25.476 8.762 ( 15.974 7.725 7.970) 19.451 9.348 ( 14.342 24.269 -3.561) 28.414 9.577 ( 8.946 -9.739 -11.603) 17.593 9.796 ( -1.789 16.204 10.380) 19.327 10.224 ( 33.831 -2.790 4.905) 34.299 10.371 ( 0.772 12.081 -7.933) 14.473 10.587 ( 11.364 10.099 2.405) 15.392 10.736 ( 25.841 5.204 0.388) 26.363 11.150 ( 11.258 1.684 -8.410) 14.153 11.628 ( 16.918 3.884 -0.556) 17.367 12.139 ( -0.115 6.229 9.366) 11.249 12.326 ( 1.545 -11.598 2.411) 11.946 13.120 ( 7.980 9.633 -23.085) 26.256 13.346 ( -18.644 -22.877 -0.420) 29.515 14.285 ( -7.013 -4.018 10.283) 13.080 14.498 ( -2.697 2.057 9.697) 10.274 15.008 ( 0.246 8.447 1.039) 8.515 15.205 ( 1.799 2.185 -15.413) 15.671 15.755 ( 0.091 0.408 6.756) 6.769 17.432 ( -11.197 -14.554 0.579) 18.372 17.468 ( -11.699 -13.968 -0.601) 18.230 20.571 ( 24.549 18.136 -0.134) 30.522 23.764 ( 11.208 17.912 -8.077) 22.621 24.059 ( -10.404 -4.981 0.227) 11.537 24.393 ( -2.082 6.710 7.449) 10.239 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 12.911 -8.329 9.368) 17.995 2.529 ( 7.249 -5.335 -5.304) 10.447 2.684 ( 22.186 -5.552 -0.516) 22.875 3.044 ( 20.848 2.139 0.150) 20.958 3.348 ( 15.673 2.169 3.278) 16.159 4.339 ( 5.132 14.085 -5.486) 15.963 4.762 ( 2.427 -0.472 -1.927) 3.135 4.831 ( 5.933 2.990 -11.133) 12.965 5.198 ( 18.111 -5.017 21.925) 28.878 5.797 ( 12.895 2.579 -12.780) 18.337 6.613 ( 4.663 23.297 -0.646) 23.768 6.679 ( 1.843 14.730 10.305) 18.071 7.218 ( 12.682 23.314 -22.130) 34.556 7.759 ( 2.479 8.875 6.211) 11.112 8.112 ( 16.100 7.354 3.738) 18.090 8.252 ( 16.329 6.524 2.770) 17.801 8.794 ( 15.675 -0.501 11.409) 19.394 9.155 ( 19.824 -5.415 -0.148) 20.551 9.596 ( 11.702 12.917 -0.665) 17.442 9.725 ( 3.531 -8.802 0.794) 9.518 9.811 ( 4.627 10.758 -2.877) 12.059 10.307 ( -5.098 14.864 -8.313) 17.778 10.544 ( -7.875 10.786 -4.445) 14.075 10.799 ( 15.821 -4.146 5.662) 17.307 11.376 ( 27.668 1.974 7.917) 28.846 11.584 ( 22.119 -1.018 -3.766) 22.460 12.075 ( 28.487 13.040 -0.064) 31.330 12.229 ( 11.195 1.261 3.191) 11.709 12.393 ( 5.777 -10.378 1.099) 11.929 12.944 ( -17.802 -26.848 0.216) 32.215 13.319 ( 7.082 9.347 -15.154) 19.161 13.999 ( -15.890 -7.976 -3.218) 18.069 14.502 ( 0.150 6.948 12.668) 14.449 14.942 ( -4.699 12.392 0.376) 13.258 15.369 ( 12.713 3.101 -6.337) 14.540 15.804 ( 4.772 1.458 4.381) 6.641 17.206 ( -10.516 -14.997 0.352) 18.320 17.229 ( -11.117 -14.587 -0.382) 18.344 21.076 ( 24.240 12.181 -0.225) 27.130 23.568 ( -19.932 -4.983 -0.065) 20.545 24.109 ( 5.841 19.051 -4.319) 20.389 24.350 ( -2.855 14.785 4.491) 15.713 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 12.468 -9.295 9.572) 18.261 2.630 ( 2.237 -6.048 -2.392) 6.877 3.093 ( 16.575 -3.707 1.249) 17.030 3.342 ( 8.818 -5.922 9.411) 14.191 3.750 ( 20.780 5.316 -12.349) 24.750 4.473 ( 7.616 9.349 -8.499) 14.752 4.648 ( -8.548 0.861 -2.936) 9.079 4.926 ( -0.706 4.560 -23.565) 24.012 5.600 ( 19.639 -8.412 28.464) 35.590 6.026 ( 9.065 11.779 3.461) 15.261 6.688 ( -0.607 35.993 0.325) 35.999 6.699 ( 1.823 -2.752 20.988) 21.246 7.453 ( 9.841 11.752 -25.447) 29.707 7.699 ( -3.556 7.307 -7.636) 11.151 8.505 ( 18.641 8.793 9.154) 22.553 8.662 ( 21.484 7.427 0.619) 22.740 9.019 ( 6.267 2.732 10.623) 12.633 9.476 ( 9.887 -20.753 -6.055) 23.772 9.726 ( -0.292 -13.173 2.812) 13.473 9.852 ( 0.536 -3.513 -3.109) 4.722 9.949 ( 13.517 20.698 0.225) 24.721 10.192 ( -5.012 18.753 -8.216) 21.078 10.360 ( -4.378 1.330 -12.057) 12.896 11.011 ( 2.549 -0.366 20.514) 20.675 11.654 ( 9.313 -7.584 -6.123) 13.481 11.977 ( 11.339 -6.439 8.579) 15.609 12.526 ( 3.776 -12.870 1.681) 13.517 12.556 ( -2.918 -14.148 2.034) 14.589 12.639 ( 22.514 14.349 0.172) 26.698 12.742 ( 17.483 3.718 -0.094) 17.875 13.349 ( -3.627 0.276 -4.611) 5.873 13.728 ( -9.733 -3.607 -16.157) 19.203 14.510 ( 1.874 11.387 7.366) 13.691 14.840 ( -5.152 16.587 0.400) 17.373 15.692 ( 17.054 -0.078 0.144) 17.055 15.944 ( 7.956 -0.183 2.364) 8.302 17.006 ( -8.336 -14.182 0.173) 16.451 17.019 ( -8.725 -13.991 -0.183) 16.489 21.582 ( 24.663 7.087 -0.194) 25.662 23.114 ( -23.234 -3.788 0.048) 23.541 24.162 ( -0.180 21.720 -1.875) 21.802 24.268 ( -4.750 19.191 1.987) 19.869 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 9.049 -7.932 5.327) 13.160 2.615 ( -3.665 -6.560 0.909) 7.569 3.355 ( 8.389 -3.290 2.912) 9.470 3.437 ( 0.406 -4.493 5.285) 6.948 4.145 ( 16.718 2.595 -10.119) 19.714 4.439 ( -11.778 1.720 -5.261) 13.014 4.645 ( 8.650 5.567 -14.287) 17.605 4.822 ( -7.863 4.891 -22.148) 24.006 5.972 ( 14.838 -2.599 33.113) 36.379 6.139 ( -0.108 13.372 24.692) 28.080 6.651 ( -1.072 15.605 3.901) 16.121 6.682 ( -2.974 14.588 7.487) 16.664 7.608 ( 4.750 5.301 -24.429) 25.445 7.659 ( -1.039 4.855 -20.060) 20.665 8.837 ( 13.006 10.967 11.566) 20.572 9.008 ( -0.495 8.591 8.716) 12.248 9.158 ( 18.512 9.519 3.235) 21.066 9.533 ( -9.719 5.646 -2.691) 11.558 9.693 ( -5.179 -28.453 -1.569) 28.963 9.697 ( -1.925 -24.077 -1.097) 24.179 10.115 ( 2.428 7.972 -11.877) 14.509 10.150 ( -1.126 10.854 -14.585) 18.216 10.541 ( 18.160 6.822 4.144) 19.837 10.889 ( -13.023 5.698 13.395) 19.532 11.899 ( 12.807 -13.628 3.530) 19.032 12.089 ( -2.274 -10.127 11.387) 15.407 12.382 ( -0.067 -27.259 -1.531) 27.302 12.529 ( -8.070 -15.653 5.754) 18.527 13.005 ( 11.239 17.966 0.998) 21.216 13.063 ( 7.125 21.494 0.690) 22.654 13.352 ( 5.699 -2.178 -9.851) 11.587 13.528 ( -10.118 -5.027 -14.938) 18.730 14.597 ( 5.829 16.762 2.809) 17.967 14.724 ( -6.037 18.108 0.876) 19.108 15.997 ( 10.311 -2.231 1.686) 10.683 16.074 ( 2.682 -2.113 1.614) 3.777 16.881 ( -3.244 -13.428 0.058) 13.814 16.886 ( -3.690 -13.346 -0.053) 13.847 22.099 ( 25.032 2.763 -0.092) 25.184 22.616 ( -24.655 -0.878 0.004) 24.671 24.146 ( -0.282 22.666 -0.392) 22.671 24.177 ( -3.370 21.757 0.467) 22.022 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -1.112 -1.112 12.165) 12.266 2.294 ( 11.361 11.361 1.443) 16.131 2.371 ( 1.971 1.971 -8.018) 8.489 2.844 ( 15.158 15.158 0.512) 21.442 3.175 ( 8.371 8.371 5.086) 12.885 4.569 ( 8.553 8.553 0.564) 12.108 4.683 ( 14.782 14.782 -3.619) 21.216 4.695 ( 6.269 6.269 1.090) 8.932 4.982 ( 2.254 2.254 6.194) 6.966 5.587 ( 5.548 5.548 -17.749) 19.406 6.619 ( -2.275 -2.275 -5.016) 5.959 7.044 ( 18.046 18.046 7.599) 26.628 7.535 ( 24.030 24.030 -6.605) 34.620 7.601 ( 8.183 8.183 -8.838) 14.561 8.025 ( 12.666 12.666 1.740) 17.997 8.253 ( -1.579 -1.579 12.167) 12.370 8.583 ( 14.291 14.291 10.688) 22.863 8.747 ( -0.504 -0.504 9.402) 9.429 9.391 ( -4.202 -4.202 -12.103) 13.483 9.970 ( 12.569 12.569 -6.166) 18.814 10.103 ( 8.999 8.999 4.635) 13.544 10.402 ( 30.252 30.252 6.079) 43.212 10.811 ( 11.449 11.449 -0.630) 16.203 10.829 ( 18.834 18.834 -0.475) 26.640 10.936 ( 19.612 19.612 0.315) 27.738 11.095 ( 1.463 1.463 -7.902) 8.169 11.785 ( 11.567 11.567 -0.137) 16.359 12.073 ( -6.301 -6.301 0.038) 8.910 12.260 ( 1.206 1.206 6.360) 6.584 12.870 ( -21.596 -21.596 0.001) 30.541 13.351 ( 10.129 10.129 -14.867) 20.645 14.084 ( -12.862 -12.862 -0.590) 18.199 14.570 ( 3.330 3.330 14.338) 15.092 15.123 ( 2.716 2.716 0.141) 3.843 15.285 ( 5.966 5.966 -8.662) 12.091 15.783 ( 2.322 2.322 4.104) 5.256 17.144 ( -12.912 -12.912 0.647) 18.272 17.181 ( -13.318 -13.318 -0.643) 18.846 20.950 ( 18.242 18.242 -0.020) 25.798 23.725 ( -13.967 -13.967 -0.064) 19.753 24.260 ( 16.196 16.196 -4.666) 23.375 24.553 ( 7.426 7.426 4.532) 11.439 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 9.468 -13.570 15.364) 22.580 2.457 ( 5.378 -1.012 -10.198) 11.574 2.596 ( 16.054 -0.345 4.663) 16.721 3.080 ( 8.687 1.775 12.175) 15.062 3.475 ( 18.155 9.595 -10.980) 23.285 4.666 ( 1.801 13.995 -1.954) 14.245 4.776 ( -0.103 1.451 -1.262) 1.926 4.973 ( 11.165 12.132 -11.123) 19.889 5.152 ( 14.359 0.598 11.766) 18.573 5.756 ( 10.870 -4.308 -17.437) 20.995 6.585 ( -0.332 -2.733 13.250) 13.533 7.303 ( 7.817 20.590 3.525) 22.304 7.690 ( 5.280 16.923 -7.377) 19.201 7.883 ( 1.006 4.462 7.278) 8.596 8.228 ( 7.917 1.726 -8.732) 11.912 8.349 ( 15.483 1.818 3.428) 15.962 8.809 ( 7.389 -6.119 12.277) 15.581 8.838 ( 7.092 -0.023 0.185) 7.095 9.379 ( 2.225 -13.059 -10.647) 16.996 10.129 ( 7.295 15.777 -0.991) 17.410 10.201 ( 3.646 15.837 5.408) 17.128 10.695 ( -14.596 -0.273 -5.378) 15.558 10.904 ( 8.755 37.131 1.780) 38.191 10.993 ( 11.333 35.200 -0.101) 36.979 11.420 ( 13.161 3.595 1.844) 13.767 11.572 ( 21.183 0.458 1.602) 21.248 12.094 ( 11.185 -6.692 1.343) 13.103 12.185 ( 21.147 -8.570 -1.845) 22.892 12.362 ( 16.083 1.641 0.562) 16.177 12.508 ( -6.925 -6.741 0.354) 9.671 13.448 ( -2.923 0.335 -1.394) 3.256 13.834 ( -9.579 -6.417 -12.038) 16.669 14.630 ( 3.425 5.950 10.008) 12.136 15.151 ( 0.232 7.801 0.067) 7.805 15.451 ( 10.146 4.892 -2.122) 11.462 15.849 ( 4.036 2.722 2.162) 5.327 16.901 ( -10.476 -13.837 0.399) 17.360 16.925 ( -11.229 -14.214 -0.402) 18.118 21.330 ( 18.501 12.213 -0.078) 22.168 23.386 ( -18.027 -11.438 -0.016) 21.350 24.522 ( 8.547 18.597 -2.164) 20.581 24.667 ( 3.117 14.577 2.114) 15.056 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 15.428 -13.616 9.540) 22.681 2.546 ( 2.196 -1.538 -8.594) 9.003 2.914 ( 13.916 -10.301 3.853) 17.737 3.226 ( 4.935 -5.171 6.186) 9.453 3.849 ( 17.097 4.677 -7.840) 19.382 4.615 ( -6.908 0.558 -2.324) 7.309 4.786 ( 3.156 14.449 -3.009) 15.092 5.102 ( -0.247 11.998 -20.416) 23.682 5.489 ( 18.332 -1.907 16.488) 24.730 6.037 ( 14.115 -6.851 1.604) 15.772 6.599 ( 1.663 -2.458 19.042) 19.272 7.346 ( -5.216 19.477 2.253) 20.289 7.775 ( 1.863 14.083 -5.745) 15.323 7.841 ( 1.690 6.010 -12.589) 14.052 8.435 ( 9.302 -18.566 -2.408) 20.905 8.646 ( 10.012 -18.213 4.450) 21.255 8.951 ( 7.930 -3.737 -7.534) 11.559 9.005 ( 10.387 0.641 8.292) 13.306 9.416 ( -0.018 -10.938 -7.404) 13.208 10.157 ( -11.932 14.719 5.098) 19.622 10.344 ( 10.658 8.680 5.891) 14.954 10.439 ( -2.727 6.683 -2.761) 7.728 10.953 ( -0.177 47.747 -4.661) 47.974 11.224 ( 4.022 26.386 8.167) 27.912 11.501 ( 3.108 -4.341 -2.237) 5.789 11.773 ( 5.376 -17.447 2.154) 18.383 12.058 ( -9.982 -14.386 -3.821) 17.922 12.345 ( 2.983 -5.291 8.676) 10.591 12.858 ( 25.231 6.756 -1.966) 26.194 13.051 ( 30.887 14.519 0.129) 34.130 13.312 ( -3.497 -3.580 -2.475) 5.583 13.654 ( -9.715 -3.472 -11.146) 15.187 14.745 ( 7.480 11.119 4.300) 14.074 15.129 ( -2.458 11.267 0.159) 11.533 15.702 ( 13.413 1.124 0.900) 13.490 15.949 ( 5.264 0.647 1.272) 5.454 16.712 ( -7.576 -13.613 0.116) 15.579 16.724 ( -7.963 -13.974 -0.101) 16.084 21.723 ( 19.481 6.475 -0.113) 20.529 22.990 ( -19.941 -7.832 0.003) 21.424 24.622 ( 1.804 21.087 -0.948) 21.185 24.684 ( -1.076 19.584 0.942) 19.636 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 12.374 -7.041 0.895) 14.265 2.521 ( -4.926 -2.527 -5.205) 7.599 3.152 ( 8.689 -14.699 1.908) 17.181 3.262 ( -1.739 -11.878 1.724) 12.128 4.172 ( 13.937 0.966 -2.920) 14.272 4.427 ( -10.752 -0.656 -1.106) 10.829 4.885 ( 5.925 14.590 -8.721) 18.001 5.017 ( -6.280 12.652 -16.351) 21.607 5.876 ( 17.601 -3.693 23.262) 29.404 6.149 ( -6.144 -5.606 26.013) 27.310 6.752 ( 14.660 2.227 -0.414) 14.834 7.101 ( -16.372 9.835 -2.488) 19.260 7.842 ( 3.985 14.109 -11.461) 18.609 7.886 ( 0.417 14.380 -11.799) 18.605 8.596 ( 6.425 -36.545 -1.171) 37.124 8.699 ( -2.851 -38.568 -1.128) 38.689 9.167 ( 9.942 2.879 -3.612) 10.963 9.275 ( 9.516 0.885 -0.131) 9.558 9.387 ( 3.939 -2.525 -1.944) 5.066 9.764 ( -21.544 5.046 1.221) 22.161 10.493 ( 5.049 18.023 8.179) 20.427 10.533 ( 3.287 11.092 11.241) 16.131 10.976 ( 4.512 35.063 -7.977) 36.241 11.135 ( -8.605 16.052 -0.055) 18.213 11.629 ( 7.088 -3.470 0.960) 7.950 11.785 ( -7.274 -15.464 0.091) 17.089 12.035 ( 11.198 -3.769 2.135) 12.007 12.287 ( -9.529 -6.546 8.452) 14.321 13.111 ( 8.604 -5.266 -3.947) 10.833 13.336 ( -9.161 -4.928 -10.167) 14.546 13.497 ( 11.428 16.841 -0.851) 20.370 13.538 ( 4.531 12.652 -1.222) 13.495 14.911 ( 7.752 13.356 1.304) 15.498 15.048 ( -5.322 13.094 0.359) 14.139 15.952 ( 9.012 -1.963 1.487) 9.342 16.031 ( 1.252 -1.911 1.128) 2.548 16.599 ( -2.909 -13.216 0.005) 13.533 16.604 ( -3.294 -13.314 0.045) 13.715 22.138 ( 20.437 1.132 -0.084) 20.469 22.566 ( -20.693 -3.661 -0.028) 21.015 24.633 ( 0.070 22.741 -0.269) 22.743 24.649 ( -1.599 22.340 0.284) 22.399 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -4.158 -4.158 23.618) 24.339 2.497 ( 4.129 4.129 -13.471) 14.683 2.667 ( 5.818 5.818 6.160) 10.278 3.109 ( 0.126 0.126 4.832) 4.835 3.709 ( 12.404 12.404 -6.799) 18.814 4.709 ( -3.659 -3.659 -2.191) 5.619 4.955 ( 8.927 8.927 3.539) 13.111 5.224 ( 9.686 9.686 3.071) 14.038 5.313 ( 14.743 14.743 -7.564) 22.179 5.676 ( -1.189 -1.189 -19.122) 19.195 6.559 ( 0.237 0.237 17.807) 17.810 7.533 ( 4.311 4.311 2.736) 6.683 7.802 ( -1.149 -1.149 -4.629) 4.906 7.926 ( -6.197 -6.197 3.133) 9.308 8.260 ( 2.545 2.545 -0.932) 3.717 8.303 ( -3.284 -3.284 14.117) 14.861 8.761 ( 7.176 7.176 1.126) 10.210 9.065 ( 9.875 9.875 -8.860) 16.539 9.188 ( -3.410 -3.410 -15.054) 15.808 10.278 ( 0.522 0.522 5.888) 5.934 10.446 ( 13.536 13.536 7.167) 20.441 10.569 ( -11.639 -11.639 -1.562) 16.534 11.339 ( -5.525 -5.525 -2.615) 8.239 11.545 ( -1.232 -1.232 2.064) 2.701 11.659 ( 19.286 19.286 6.188) 27.967 11.893 ( -2.572 -2.572 -1.499) 3.935 11.953 ( 28.040 28.040 -5.019) 39.971 12.264 ( 24.353 24.353 1.048) 34.456 12.386 ( 10.274 10.274 -0.125) 14.530 12.670 ( 18.151 18.151 -0.232) 25.671 13.320 ( -9.762 -9.762 1.259) 13.862 13.725 ( -6.101 -6.101 -10.007) 13.212 14.777 ( 8.445 8.445 4.912) 12.914 15.271 ( 3.842 3.842 0.116) 5.434 15.574 ( 6.991 6.991 0.205) 9.889 15.909 ( 2.889 2.889 1.183) 4.253 16.644 ( -10.807 -10.807 0.192) 15.285 16.655 ( -11.523 -11.523 -0.191) 16.297 21.585 ( 12.521 12.521 -0.102) 17.708 23.116 ( -14.308 -14.308 -0.001) 20.235 24.836 ( 11.294 11.294 -0.487) 15.979 24.917 ( 8.972 8.972 0.423) 12.695 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 16.830 -17.935 18.830) 30.976 2.573 ( 1.620 3.882 -12.433) 13.125 2.793 ( 5.720 -1.353 3.186) 6.686 3.060 ( -4.741 -11.847 -0.777) 12.784 3.974 ( 12.718 7.622 0.236) 14.829 4.598 ( -6.785 -1.690 -0.142) 6.994 5.081 ( 4.491 12.178 1.484) 13.065 5.392 ( -2.605 14.325 -13.850) 20.095 5.524 ( 15.002 5.826 3.549) 16.480 5.859 ( 15.047 -8.360 -2.750) 17.432 6.591 ( 3.204 1.255 13.476) 13.909 7.516 ( -9.328 -1.594 -2.273) 9.732 7.726 ( -2.979 -14.386 -8.618) 17.032 7.797 ( -1.791 -19.253 -2.874) 19.549 8.232 ( -4.357 5.016 11.362) 13.162 8.253 ( -2.858 -9.725 16.893) 19.701 9.003 ( 14.888 5.795 -0.797) 15.995 9.153 ( 3.986 5.390 -18.659) 19.827 9.271 ( 4.879 -1.223 -14.679) 15.517 10.233 ( -19.547 -4.040 -0.365) 19.963 10.328 ( 4.941 -5.841 7.060) 10.410 10.686 ( 7.080 14.177 17.117) 23.327 11.139 ( -8.039 -23.330 -2.770) 24.831 11.451 ( -6.303 -5.585 5.094) 9.842 11.844 ( 1.614 24.228 -3.751) 24.570 11.902 ( 5.889 -0.705 -5.342) 7.982 12.223 ( 5.991 46.922 -2.204) 47.355 12.503 ( 3.520 27.355 5.871) 28.199 12.929 ( 9.708 1.913 1.420) 9.996 13.223 ( 15.257 0.518 -8.025) 17.246 13.333 ( 29.957 9.207 -0.910) 31.353 13.580 ( -3.339 -3.297 -1.119) 4.825 14.969 ( 9.496 10.341 1.479) 14.117 15.310 ( -0.070 6.310 -0.001) 6.311 15.741 ( 8.954 2.644 1.123) 9.404 15.966 ( 2.480 0.817 0.962) 2.783 16.454 ( -7.577 -11.319 -0.029) 13.621 16.457 ( -7.341 -11.268 0.050) 13.449 21.855 ( 13.647 6.440 -0.125) 15.091 22.802 ( -15.683 -9.986 0.005) 18.592 24.993 ( 4.325 14.171 0.106) 14.816 25.035 ( 2.772 13.562 -0.143) 13.843 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 21.912 -15.955 5.483) 27.655 2.483 ( -11.809 -3.079 -6.885) 14.012 2.890 ( 3.544 -7.910 0.497) 8.682 2.958 ( -3.867 -15.389 -0.354) 15.871 4.223 ( 11.142 4.115 2.709) 12.183 4.433 ( -9.053 1.074 1.721) 9.278 5.176 ( 4.951 12.218 -3.271) 13.583 5.288 ( -5.678 11.931 -9.327) 16.173 5.848 ( 14.109 1.409 9.211) 16.908 6.033 ( -1.355 -4.148 9.764) 10.695 6.768 ( 15.537 0.103 -3.372) 15.899 7.169 ( -20.450 -1.216 -10.916) 23.213 7.759 ( 2.929 -32.020 -2.045) 32.218 7.788 ( -0.016 -36.290 -0.108) 36.290 8.152 ( -1.680 8.631 11.394) 14.392 8.181 ( -3.584 0.848 11.442) 12.020 9.250 ( 4.358 2.641 -18.229) 18.928 9.295 ( 2.540 1.108 -13.447) 13.730 9.380 ( 16.169 1.834 -3.217) 16.588 9.797 ( -21.466 -0.310 -0.229) 21.470 10.472 ( 8.432 -10.822 10.306) 17.159 10.653 ( -7.936 -7.610 14.869) 18.493 11.148 ( 6.848 -3.002 3.827) 8.400 11.307 ( -7.499 -2.021 7.518) 10.810 11.884 ( 3.051 13.418 -10.423) 17.263 11.949 ( -1.709 5.390 -10.695) 12.097 12.370 ( 7.442 43.210 4.694) 44.097 12.495 ( -3.821 32.739 6.534) 33.602 12.982 ( 5.590 -3.188 -2.994) 7.098 13.184 ( -11.581 -5.814 -6.451) 14.475 13.819 ( 12.154 12.695 0.133) 17.575 13.823 ( 12.420 13.764 -0.006) 18.539 15.149 ( 7.485 9.667 0.226) 12.228 15.269 ( -3.915 8.247 -0.056) 9.129 15.918 ( 7.007 -1.280 1.275) 7.236 15.995 ( -0.407 -1.598 0.991) 1.923 16.344 ( -2.765 -11.242 0.004) 11.577 16.348 ( -3.014 -11.178 0.072) 11.578 22.153 ( 14.979 0.482 -0.095) 14.987 22.474 ( -15.819 -5.054 -0.036) 16.607 25.042 ( 1.082 16.111 0.087) 16.148 25.055 ( -0.202 16.052 -0.099) 16.054 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 1.824 1.824 26.115) 26.242 2.676 ( 4.059 4.059 -12.695) 13.933 2.731 ( -18.366 -18.366 0.537) 25.979 2.806 ( 1.433 1.433 -2.236) 3.017 4.152 ( 8.974 8.974 3.959) 13.294 4.548 ( -3.204 -3.204 0.047) 4.531 5.260 ( 5.543 5.543 5.794) 9.748 5.550 ( -2.107 -2.107 -0.353) 3.001 5.719 ( 10.860 10.860 -4.014) 15.874 5.846 ( 10.428 10.428 -12.978) 19.644 6.636 ( 3.159 3.159 8.166) 9.308 7.301 ( -13.974 -13.974 0.900) 19.783 7.383 ( -16.451 -16.451 -3.755) 23.567 7.439 ( -14.713 -14.713 -15.000) 25.650 8.195 ( 0.874 0.874 22.699) 22.733 8.290 ( -0.253 -0.253 21.902) 21.905 9.171 ( 10.217 10.217 -0.193) 14.451 9.203 ( 3.161 3.161 -19.476) 19.983 9.332 ( 2.708 2.708 -23.764) 24.071 10.077 ( -10.954 -10.954 1.502) 15.565 10.226 ( -2.861 -2.861 4.986) 6.422 10.622 ( -18.702 -18.702 -0.550) 26.454 10.994 ( 9.821 9.821 22.290) 26.263 11.354 ( -4.611 -4.611 2.891) 7.133 11.904 ( 2.932 2.932 -12.247) 12.930 12.085 ( 5.485 5.485 -2.008) 8.013 12.695 ( -2.521 -2.521 2.077) 4.127 12.931 ( 2.576 2.576 -3.481) 5.038 13.380 ( 24.447 24.447 0.692) 34.581 13.424 ( 19.217 19.217 -3.194) 27.364 13.575 ( 21.315 21.315 -0.439) 30.147 13.579 ( 10.230 10.230 2.107) 14.619 15.166 ( 8.448 8.448 0.043) 11.947 15.395 ( 1.966 1.966 -0.180) 2.786 15.811 ( 4.012 4.012 1.097) 5.779 15.977 ( 0.083 0.083 1.084) 1.090 16.252 ( -7.786 -7.786 0.172) 11.012 16.261 ( -7.641 -7.641 -0.176) 10.807 21.998 ( 7.409 7.409 -0.127) 10.478 22.585 ( -10.721 -10.721 -0.004) 15.161 25.207 ( 6.725 6.725 0.355) 9.517 25.236 ( 5.966 5.966 -0.385) 8.446 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 21.750 -15.315 18.444) 32.370 2.256 ( -24.836 -18.981 7.038) 32.041 2.779 ( 3.599 -1.103 -9.404) 10.130 2.821 ( -0.472 -0.366 -6.480) 6.508 4.327 ( 7.559 5.253 3.193) 9.743 4.461 ( -5.328 1.193 1.119) 5.573 5.353 ( 4.202 4.846 4.570) 7.876 5.449 ( -5.187 2.933 2.281) 6.381 5.950 ( 9.466 8.027 -5.362) 13.520 6.032 ( 3.192 4.496 -9.202) 10.727 6.763 ( 10.673 -0.541 -1.162) 10.750 7.073 ( -15.851 -8.728 -10.831) 21.089 7.111 ( -5.486 -25.459 0.146) 26.044 7.143 ( -7.639 -24.487 -1.956) 25.725 8.227 ( 1.753 2.054 22.199) 22.363 8.263 ( -1.708 2.020 22.336) 22.493 9.279 ( 3.798 1.403 -19.346) 19.765 9.335 ( -0.929 1.874 -20.679) 20.785 9.445 ( 14.478 4.243 -2.620) 15.313 9.780 ( -16.595 -1.259 0.491) 16.650 10.221 ( 2.428 -11.421 4.125) 12.383 10.334 ( -8.945 -17.553 2.233) 19.827 11.163 ( 6.118 1.935 16.454) 17.661 11.263 ( -4.161 -1.746 6.919) 8.261 12.008 ( 6.257 6.300 -12.235) 15.117 12.118 ( -2.789 8.112 -4.971) 9.915 12.671 ( 3.212 -7.398 1.000) 8.127 12.814 ( -8.734 -6.603 0.286) 10.953 13.526 ( 2.822 40.994 0.218) 41.092 13.551 ( 0.621 38.214 -0.674) 38.225 14.045 ( 15.759 8.979 0.060) 18.138 14.065 ( 13.879 9.422 -0.066) 16.775 15.313 ( 5.631 6.159 -0.409) 8.355 15.394 ( -2.046 3.925 -0.372) 4.441 15.900 ( 4.163 -0.434 1.134) 4.336 15.962 ( -1.666 -1.609 1.118) 2.572 16.140 ( -2.746 -8.159 0.107) 8.609 16.146 ( -3.216 -8.121 -0.083) 8.735 22.167 ( 8.907 1.038 -0.093) 8.968 22.366 ( -10.228 -5.102 -0.042) 11.430 25.292 ( 1.980 8.118 0.151) 8.357 25.302 ( 1.008 7.888 -0.170) 7.954 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 2.561 2.561 24.081) 24.352 1.838 ( -18.266 -18.266 18.212) 31.606 2.803 ( 1.735 1.735 -11.474) 11.733 2.823 ( -0.136 -0.136 -10.153) 10.155 4.421 ( 3.557 3.557 1.466) 5.239 4.467 ( -0.830 -0.830 0.450) 1.257 5.413 ( 1.856 1.856 6.904) 7.386 5.449 ( -1.565 -1.565 6.553) 6.917 6.122 ( 6.622 6.622 -13.894) 16.755 6.152 ( 4.112 4.112 -17.409) 18.355 6.744 ( -8.931 -8.931 0.080) 12.631 6.758 ( -10.079 -10.079 -0.792) 14.276 6.771 ( 2.424 2.424 0.696) 3.498 6.898 ( -8.959 -8.959 -5.072) 13.648 8.259 ( 1.132 1.132 24.392) 24.444 8.275 ( -0.346 -0.346 24.620) 24.625 9.316 ( 1.846 1.846 -19.320) 19.495 9.346 ( -0.761 -0.761 -20.762) 20.790 9.574 ( 8.045 8.045 -0.091) 11.378 9.728 ( -4.917 -4.917 1.327) 7.079 10.036 ( -5.705 -5.705 1.075) 8.139 10.051 ( -7.465 -7.465 0.179) 10.559 11.203 ( 1.825 1.825 9.142) 9.500 11.234 ( -1.222 -1.222 4.607) 4.920 12.162 ( 7.487 7.487 -6.330) 12.336 12.244 ( 2.025 2.025 -1.410) 3.192 12.534 ( -2.517 -2.517 -0.727) 3.632 12.625 ( -8.907 -8.907 1.034) 12.639 14.117 ( 10.221 10.221 0.172) 14.455 14.121 ( 9.894 9.894 0.226) 13.995 14.220 ( 10.857 10.857 -0.171) 15.356 14.241 ( 9.081 9.081 -0.190) 12.844 15.407 ( 2.911 2.911 -0.627) 4.164 15.435 ( 0.185 0.185 -0.566) 0.623 15.903 ( 0.755 0.755 1.106) 1.538 15.929 ( -1.571 -1.571 1.163) 2.507 16.018 ( -3.175 -3.175 0.057) 4.491 16.022 ( -3.442 -3.442 -0.059) 4.868 22.202 ( 2.447 2.447 -0.075) 3.461 22.270 ( -4.053 -4.053 -0.055) 5.732 25.395 ( 2.298 2.298 0.057) 3.251 25.399 ( 1.933 1.933 -0.078) 2.735 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.000 -0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.253 ( -0.000 -0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 -0.000) 0.000 6.191 ( -0.000 0.000 -0.000) 0.000 6.383 ( -0.000 0.000 0.000) 0.000 6.647 ( -0.000 -0.000 -0.000) 0.000 7.420 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.742 ( -0.000 -0.000 0.000) 0.000 9.214 ( 0.000 0.000 0.000) 0.000 9.408 ( -0.000 0.000 0.000) 0.000 9.408 ( 0.000 0.000 0.000) 0.000 9.583 ( -0.000 0.000 0.000) 0.000 9.676 ( 0.000 0.000 0.000) 0.000 9.676 ( 0.000 0.000 0.000) 0.000 10.873 ( 0.000 0.000 0.000) 0.000 10.873 ( 0.000 0.000 0.000) 0.000 12.397 ( 0.000 0.000 0.000) 0.000 12.648 ( 0.000 0.000 0.000) 0.000 12.648 ( 0.000 0.000 0.000) 0.000 13.136 ( -0.000 0.000 0.000) 0.000 14.554 ( 0.000 -0.000 0.000) 0.000 14.554 ( 0.000 0.000 0.000) 0.000 15.347 ( -0.000 0.000 0.000) 0.000 16.332 ( 0.000 0.000 0.000) 0.000 16.941 ( 0.000 0.000 0.000) 0.000 18.232 ( 0.000 0.000 0.000) 0.000 18.232 ( 0.000 0.000 0.000) 0.000 18.235 ( 0.000 0.000 0.000) 0.000 18.235 ( 0.000 0.000 0.000) 0.000 25.222 ( 0.000 0.000 0.000) 0.000 26.036 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 340 (58/84) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -23.923 0.000 0.000) 23.923 1.289 ( 8.402 0.000 -0.000) 8.402 1.416 ( 17.499 0.000 0.000) 17.499 1.927 ( 14.401 0.000 0.000) 14.401 2.283 ( 26.342 0.000 0.000) 26.342 3.594 ( 26.116 0.000 0.000) 26.116 3.653 ( 6.157 0.000 0.000) 6.157 3.990 ( 33.572 0.000 0.000) 33.572 4.350 ( 8.820 0.000 0.000) 8.820 4.661 ( 29.039 0.000 0.000) 29.039 5.586 ( -28.810 0.000 0.000) 28.810 5.899 ( -7.439 0.000 -0.000) 7.439 6.029 ( 5.188 0.000 0.000) 5.188 6.290 ( 9.351 0.000 -0.000) 9.351 6.829 ( 18.753 0.000 0.000) 18.753 7.039 ( 37.928 0.000 -0.000) 37.928 7.393 ( 2.185 0.000 0.000) 2.185 7.762 ( 1.988 0.000 0.000) 1.988 8.123 ( 22.691 0.000 0.000) 22.691 9.291 ( 8.551 0.000 0.000) 8.551 9.539 ( 12.336 0.000 0.000) 12.336 9.574 ( 10.160 0.000 0.000) 10.160 9.712 ( 14.395 0.000 0.000) 14.395 9.799 ( 11.701 0.000 0.000) 11.701 9.821 ( 10.757 0.000 0.000) 10.757 10.839 ( -3.226 0.000 0.000) 3.226 10.963 ( 8.793 0.000 0.000) 8.793 12.363 ( -22.497 0.000 -0.000) 22.497 12.667 ( 1.908 0.000 0.000) 1.908 12.730 ( 15.597 0.000 0.000) 15.597 13.226 ( 17.884 0.000 0.000) 17.884 14.507 ( -4.455 0.000 0.000) 4.455 14.516 ( -3.599 0.000 0.000) 3.599 15.009 ( -23.041 0.000 0.000) 23.041 16.075 ( -20.989 0.000 -0.000) 20.989 16.206 ( -21.610 0.000 0.000) 21.610 18.187 ( -4.321 0.000 0.000) 4.321 18.190 ( -4.361 0.000 0.000) 4.361 18.601 ( 30.771 0.000 0.000) 30.771 20.153 ( 109.555 0.000 0.000) 109.555 25.074 ( -13.230 0.000 0.000) 13.230 25.562 ( -37.041 0.000 0.000) 37.041 ======================= Grid point 342 (59/84) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 23.223 0.000 0.000) 23.223 1.597 ( 21.268 0.000 0.000) 21.268 1.829 ( 20.426 0.000 0.000) 20.426 2.276 ( 17.278 0.000 0.000) 17.278 2.823 ( 26.101 0.000 0.000) 26.101 3.835 ( 11.151 0.000 0.000) 11.151 4.275 ( 36.767 0.000 0.000) 36.767 4.579 ( 12.059 0.000 0.000) 12.059 4.760 ( 32.146 0.000 0.000) 32.146 5.094 ( 9.785 0.000 0.000) 9.785 5.153 ( -7.414 0.000 -0.000) 7.414 5.690 ( -11.853 0.000 -0.000) 11.853 6.196 ( 10.962 0.000 0.000) 10.962 6.564 ( 16.628 0.000 0.000) 16.628 7.485 ( 43.423 0.000 0.000) 43.423 7.489 ( 10.591 0.000 -0.000) 10.591 7.822 ( 3.678 0.000 0.000) 3.678 7.905 ( 38.097 0.000 0.000) 38.097 8.488 ( 15.451 0.000 0.000) 15.451 9.500 ( 8.146 0.000 0.000) 8.146 9.753 ( 9.121 0.000 -0.000) 9.121 9.894 ( 20.514 0.000 0.000) 20.514 10.019 ( 8.308 0.000 0.000) 8.308 10.151 ( 21.784 0.000 0.000) 21.784 10.160 ( 25.444 0.000 0.000) 25.444 10.750 ( -4.581 0.000 0.000) 4.581 11.230 ( 16.313 0.000 0.000) 16.313 11.965 ( -11.638 0.000 -0.000) 11.638 12.710 ( -9.596 0.000 0.000) 9.596 12.727 ( 3.794 0.000 0.000) 3.794 13.897 ( 35.044 0.000 0.000) 35.044 14.376 ( -7.749 0.000 0.000) 7.749 14.407 ( -6.829 0.000 0.000) 6.829 14.671 ( -10.004 0.000 0.000) 10.004 15.581 ( -25.205 0.000 -0.000) 25.205 15.955 ( -7.141 0.000 0.000) 7.141 18.056 ( -8.192 0.000 0.000) 8.192 18.057 ( -8.257 0.000 0.000) 8.257 19.325 ( 36.331 0.000 0.000) 36.331 21.981 ( 65.333 0.000 0.000) 65.333 24.724 ( -19.488 0.000 -0.000) 19.488 24.833 ( -29.367 0.000 0.000) 29.367 ======================= Grid point 344 (60/84) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 37.114 0.000 0.000) 37.114 2.127 ( 28.379 0.000 0.000) 28.379 2.217 ( 16.531 0.000 0.000) 16.531 2.591 ( 12.491 0.000 0.000) 12.491 3.344 ( 22.932 0.000 0.000) 22.932 4.100 ( 13.846 0.000 0.000) 13.846 4.764 ( -9.667 0.000 -0.000) 9.667 4.806 ( 9.047 0.000 0.000) 9.047 4.936 ( 12.563 0.000 0.000) 12.563 5.230 ( 19.157 0.000 0.000) 19.157 5.433 ( -12.608 0.000 0.000) 12.608 5.746 ( 40.990 0.000 0.000) 40.990 6.483 ( 16.444 0.000 0.000) 16.444 6.958 ( 20.715 0.000 0.000) 20.715 7.783 ( 16.755 0.000 0.000) 16.755 7.913 ( 5.059 0.000 0.000) 5.059 8.399 ( 10.851 0.000 0.000) 10.851 8.453 ( 44.829 0.000 0.000) 44.829 8.960 ( 26.037 0.000 0.000) 26.037 9.535 ( -3.872 0.000 0.000) 3.872 10.042 ( 18.340 0.000 0.000) 18.340 10.217 ( 15.105 0.000 0.000) 15.105 10.232 ( 4.700 0.000 0.000) 4.700 10.676 ( 27.976 0.000 0.000) 27.976 10.703 ( 25.636 0.000 0.000) 25.636 10.774 ( 13.247 0.000 0.000) 13.247 11.581 ( 14.816 0.000 0.000) 14.816 11.941 ( 8.630 0.000 0.000) 8.630 12.489 ( -9.092 0.000 0.000) 9.092 12.824 ( 5.633 0.000 0.000) 5.633 14.159 ( -10.222 0.000 0.000) 10.222 14.238 ( -9.361 0.000 0.000) 9.361 14.521 ( -5.799 0.000 0.000) 5.799 14.568 ( 26.443 0.000 0.000) 26.443 15.062 ( -23.770 0.000 0.000) 23.770 15.854 ( -2.494 0.000 0.000) 2.494 17.854 ( -11.037 0.000 0.000) 11.037 17.854 ( -11.104 0.000 -0.000) 11.104 20.056 ( 33.789 0.000 0.000) 33.789 22.949 ( 30.458 0.000 0.000) 30.458 24.296 ( -21.259 0.000 -0.000) 21.259 24.366 ( -16.801 0.000 0.000) 16.801 ======================= Grid point 346 (61/84) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 37.351 0.000 0.000) 37.351 2.509 ( 11.647 0.000 0.000) 11.647 2.722 ( 27.907 0.000 0.000) 27.907 2.788 ( 6.638 0.000 0.000) 6.638 3.713 ( 11.272 0.000 0.000) 11.272 4.386 ( 13.236 0.000 0.000) 13.236 4.627 ( -2.519 0.000 0.000) 2.519 4.841 ( -10.624 0.000 0.000) 10.624 4.940 ( 3.918 0.000 0.000) 3.918 5.170 ( -12.609 0.000 -0.000) 12.609 5.884 ( 33.119 0.000 0.000) 33.119 6.553 ( 35.174 0.000 0.000) 35.174 6.854 ( 18.633 0.000 0.000) 18.633 7.387 ( 19.169 0.000 0.000) 19.169 8.043 ( 8.411 0.000 0.000) 8.411 8.080 ( 9.273 0.000 0.000) 9.273 8.614 ( 13.059 0.000 -0.000) 13.059 9.181 ( 22.416 0.000 0.000) 22.416 9.351 ( 14.680 0.000 -0.000) 14.680 9.390 ( -8.301 0.000 0.000) 8.301 10.087 ( -13.905 0.000 0.000) 13.905 10.487 ( 23.552 0.000 0.000) 23.552 10.718 ( 29.030 0.000 0.000) 29.030 11.202 ( 23.057 0.000 0.000) 23.057 11.256 ( 27.326 0.000 -0.000) 27.326 11.270 ( 28.147 0.000 0.000) 28.147 11.670 ( -8.312 0.000 0.000) 8.312 12.257 ( 19.833 0.000 -0.000) 19.833 12.485 ( 9.820 0.000 0.000) 9.820 12.960 ( 7.379 0.000 0.000) 7.379 13.918 ( -12.824 0.000 0.000) 12.824 14.025 ( -10.962 0.000 0.000) 10.962 14.397 ( -6.619 0.000 -0.000) 6.619 14.512 ( -22.784 0.000 0.000) 22.784 15.169 ( 25.971 0.000 0.000) 25.971 15.866 ( 3.895 0.000 0.000) 3.895 17.610 ( -12.039 0.000 0.000) 12.039 17.611 ( -11.998 0.000 0.000) 11.998 20.730 ( 31.458 0.000 0.000) 31.458 23.307 ( 4.096 0.000 0.000) 4.096 23.876 ( -17.344 0.000 0.000) 17.344 24.078 ( -12.021 0.000 0.000) 12.021 ======================= Grid point 348 (62/84) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 7.551 0.000 0.000) 7.551 2.877 ( 2.154 0.000 0.000) 2.154 3.106 ( 33.389 0.000 -0.000) 33.389 3.244 ( 21.435 0.000 0.000) 21.435 3.807 ( -0.655 0.000 0.000) 0.655 4.587 ( -13.873 0.000 0.000) 13.873 4.634 ( 10.424 0.000 0.000) 10.424 4.655 ( 3.673 0.000 -0.000) 3.673 4.924 ( -10.432 0.000 -0.000) 10.432 4.975 ( -0.410 0.000 0.000) 0.410 6.508 ( 26.548 0.000 0.000) 26.548 7.123 ( 17.368 0.000 0.000) 17.368 7.225 ( 16.437 0.000 0.000) 16.437 7.667 ( 6.482 0.000 0.000) 6.482 8.212 ( 7.090 0.000 0.000) 7.090 8.321 ( 19.098 0.000 0.000) 19.098 8.919 ( 14.799 0.000 -0.000) 14.799 9.112 ( -13.937 0.000 0.000) 13.937 9.492 ( 4.541 0.000 0.000) 4.541 9.733 ( -19.666 0.000 0.000) 19.666 9.735 ( 23.465 0.000 0.000) 23.465 10.937 ( 17.042 0.000 0.000) 17.042 11.195 ( 14.548 0.000 0.000) 14.548 11.357 ( -18.275 0.000 0.000) 18.275 11.734 ( 29.015 0.000 0.000) 29.015 11.782 ( 21.693 0.000 -0.000) 21.693 11.795 ( 21.279 0.000 0.000) 21.279 12.671 ( 18.071 0.000 -0.000) 18.071 12.737 ( 10.649 0.000 0.000) 10.649 13.129 ( 8.948 0.000 0.000) 8.948 13.597 ( -19.153 0.000 0.000) 19.153 13.790 ( -11.549 0.000 0.000) 11.549 14.115 ( -13.079 0.000 0.000) 13.079 14.243 ( -8.029 0.000 0.000) 8.029 15.698 ( 23.597 0.000 0.000) 23.597 16.008 ( 8.859 0.000 0.000) 8.859 17.376 ( -9.874 0.000 0.000) 9.874 17.377 ( -9.881 0.000 0.000) 9.881 21.369 ( 30.258 0.000 0.000) 30.258 23.097 ( -21.213 0.000 0.000) 21.213 23.667 ( -4.286 0.000 0.000) 4.286 23.846 ( -10.269 0.000 0.000) 10.269 ======================= Grid point 350 (63/84) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( 4.252 0.000 0.000) 4.252 2.885 ( -1.234 0.000 0.000) 1.234 3.582 ( 11.011 0.000 -0.000) 11.011 3.688 ( 10.350 0.000 0.000) 10.350 3.798 ( 12.384 0.000 0.000) 12.384 4.243 ( -19.778 0.000 0.000) 19.778 4.718 ( 2.072 0.000 -0.000) 2.072 4.770 ( -4.186 0.000 0.000) 4.186 4.816 ( 7.104 0.000 0.000) 7.104 4.929 ( -3.869 0.000 0.000) 3.869 6.973 ( 17.940 0.000 0.000) 17.940 7.229 ( -5.611 0.000 0.000) 5.611 7.516 ( 11.247 0.000 0.000) 11.247 7.680 ( -4.228 0.000 0.000) 4.228 8.456 ( 15.535 0.000 0.000) 15.535 8.787 ( 24.225 0.000 0.000) 24.225 8.795 ( -16.260 0.000 -0.000) 16.260 9.215 ( 13.541 0.000 0.000) 13.541 9.285 ( -23.189 0.000 0.000) 23.189 9.448 ( -7.764 0.000 0.000) 7.764 10.281 ( 27.560 0.000 0.000) 27.560 10.827 ( -23.805 0.000 0.000) 23.805 11.283 ( 7.507 0.000 0.000) 7.507 11.352 ( 1.581 0.000 0.000) 1.581 12.103 ( 8.357 0.000 0.000) 8.357 12.107 ( 7.941 0.000 0.000) 7.941 12.349 ( 28.594 0.000 0.000) 28.594 12.799 ( -9.037 0.000 -0.000) 9.037 12.961 ( 9.973 0.000 0.000) 9.973 13.179 ( -16.273 0.000 -0.000) 16.273 13.329 ( 10.252 0.000 0.000) 10.252 13.553 ( -11.216 0.000 0.000) 11.216 13.993 ( 0.375 0.000 0.000) 0.375 14.081 ( -6.937 0.000 0.000) 6.937 16.080 ( 11.702 0.000 0.000) 11.702 16.159 ( 3.435 0.000 0.000) 3.435 17.227 ( -3.916 0.000 0.000) 3.916 17.228 ( -3.970 0.000 0.000) 3.970 21.987 ( 29.256 0.000 0.000) 29.256 22.577 ( -27.349 0.000 0.000) 27.349 23.618 ( -0.374 0.000 0.000) 0.374 23.673 ( -5.820 0.000 0.000) 5.820 ======================= Grid point 366 (64/84) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 4.005 4.005 0.000) 5.664 1.335 ( 6.282 6.282 -0.000) 8.884 1.593 ( 14.750 14.750 0.000) 20.860 1.723 ( -1.579 -1.579 0.000) 2.233 2.601 ( 19.017 19.017 0.000) 26.895 3.709 ( 5.951 5.951 0.000) 8.416 3.847 ( 22.631 22.631 0.000) 32.005 4.345 ( 2.197 2.197 0.000) 3.107 4.372 ( 30.835 30.835 0.000) 43.607 4.835 ( 12.033 12.033 0.000) 17.017 5.380 ( -14.596 -14.596 0.000) 20.643 6.002 ( 4.365 4.365 0.000) 6.173 6.062 ( 6.330 6.330 -0.000) 8.953 6.383 ( 8.959 8.959 0.000) 12.670 6.967 ( 15.104 15.104 0.000) 21.361 7.326 ( 0.165 0.165 0.000) 0.233 7.371 ( 29.329 29.329 0.000) 41.477 8.086 ( 12.566 12.566 0.000) 17.771 8.190 ( 12.480 12.480 0.000) 17.649 9.263 ( 1.667 1.667 0.000) 2.357 9.639 ( 10.095 10.095 0.000) 14.276 9.651 ( 1.495 1.495 -0.000) 2.114 9.780 ( 12.398 12.398 -0.000) 17.533 9.858 ( 9.390 9.390 0.000) 13.280 10.051 ( 11.203 11.203 0.000) 15.843 10.874 ( 0.532 0.532 0.000) 0.753 10.989 ( 5.584 5.584 0.000) 7.897 12.274 ( -9.773 -9.773 -0.000) 13.821 12.570 ( -3.671 -3.671 0.000) 5.192 12.798 ( -0.119 -0.119 0.000) 0.168 13.465 ( 24.770 24.770 0.000) 35.030 14.343 ( -10.075 -10.075 0.000) 14.249 14.592 ( 1.588 1.588 0.000) 2.245 14.872 ( -9.399 -9.399 0.000) 13.292 15.887 ( -16.417 -16.417 -0.000) 23.217 16.074 ( -8.421 -8.421 0.000) 11.909 18.083 ( -6.985 -6.985 0.000) 9.878 18.090 ( -6.812 -6.812 0.000) 9.633 18.937 ( 26.818 26.818 0.000) 37.927 21.077 ( 68.158 68.158 0.000) 96.390 24.946 ( -11.646 -11.646 0.000) 16.470 25.251 ( -25.012 -25.012 0.000) 35.372 ======================= Grid point 368 (65/84) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 17.697 21.452 0.000) 27.810 1.594 ( 18.606 2.395 0.000) 18.760 1.952 ( 18.583 8.992 -0.000) 20.644 1.978 ( 20.669 -19.849 0.000) 28.657 2.988 ( 18.229 11.178 0.000) 21.384 3.878 ( 9.061 5.790 0.000) 10.753 4.417 ( 26.136 9.617 0.000) 27.849 4.487 ( 14.014 -4.281 0.000) 14.653 4.993 ( 15.510 -4.881 0.000) 16.260 5.008 ( 3.957 -4.639 -0.000) 6.097 5.238 ( 13.934 31.106 -0.000) 34.085 5.949 ( -5.052 22.931 0.000) 23.481 6.302 ( 11.011 7.016 0.000) 13.056 6.663 ( 17.868 8.091 0.000) 19.615 7.438 ( 10.438 -0.100 0.000) 10.438 7.541 ( 39.592 6.667 0.000) 40.150 8.051 ( 25.640 23.664 0.000) 34.891 8.212 ( 9.045 20.654 0.000) 22.548 8.533 ( 17.147 4.409 0.000) 17.705 9.409 ( 11.528 -8.584 0.000) 14.373 9.792 ( 2.455 12.859 0.000) 13.092 9.876 ( 19.250 -10.984 0.000) 22.163 10.097 ( 18.791 9.821 -0.000) 21.202 10.120 ( 11.639 3.835 0.000) 12.255 10.245 ( 12.041 0.644 0.000) 12.058 10.829 ( -2.914 6.618 0.000) 7.231 11.231 ( 15.923 0.614 0.000) 15.934 12.093 ( -3.576 11.638 -0.000) 12.175 12.584 ( 3.721 -11.313 0.000) 11.910 12.681 ( -9.378 -3.212 0.000) 9.913 14.070 ( 19.725 9.541 0.000) 21.911 14.109 ( -3.279 -9.739 0.000) 10.276 14.579 ( -2.676 6.050 0.000) 6.616 14.714 ( -5.768 3.067 0.000) 6.532 15.476 ( -21.702 -9.495 -0.000) 23.688 15.927 ( -5.668 -2.454 0.000) 6.176 17.923 ( -8.628 -10.627 0.000) 13.689 17.932 ( -8.643 -10.257 0.000) 13.413 19.567 ( 31.908 20.341 0.000) 37.840 22.377 ( 51.797 33.025 0.000) 61.429 24.630 ( -17.936 -8.701 -0.000) 19.935 24.739 ( -21.370 -7.707 0.000) 22.717 ======================= Grid point 370 (66/84) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 31.076 9.450 0.000) 32.481 2.052 ( 23.209 -1.686 0.000) 23.270 2.339 ( 19.045 5.318 -0.000) 19.773 2.414 ( 19.420 -13.509 0.000) 23.656 3.356 ( 17.042 1.503 0.000) 17.108 4.033 ( 5.372 1.626 0.000) 5.613 4.637 ( 5.645 -10.979 0.000) 12.346 4.920 ( 2.118 -2.834 0.000) 3.537 5.099 ( 5.893 12.064 0.000) 13.426 5.177 ( 25.411 -1.637 -0.000) 25.464 5.839 ( 31.531 19.716 -0.000) 37.187 5.851 ( -3.920 33.139 0.000) 33.370 6.524 ( 12.032 3.733 0.000) 12.598 7.108 ( 24.191 11.347 0.000) 26.720 7.743 ( 18.181 0.386 0.000) 18.185 8.171 ( -1.911 18.332 0.000) 18.431 8.436 ( 41.732 -1.107 -0.000) 41.746 8.499 ( 11.147 11.309 0.000) 15.879 9.030 ( 24.457 6.723 0.000) 25.365 9.661 ( 6.543 1.088 -0.000) 6.633 9.796 ( 4.051 -3.864 0.000) 5.598 10.187 ( 7.537 -4.072 0.000) 8.567 10.386 ( 1.899 9.899 0.000) 10.080 10.448 ( 27.386 -14.623 0.000) 31.046 10.717 ( 30.517 0.099 0.000) 30.517 10.923 ( 18.326 9.624 0.000) 20.699 11.580 ( 15.499 0.291 0.000) 15.502 12.156 ( 8.336 15.303 -0.000) 17.426 12.476 ( -8.258 -1.366 0.000) 8.370 12.703 ( 7.767 -8.116 0.000) 11.233 13.809 ( -14.657 -21.055 0.000) 25.655 14.412 ( -7.043 4.300 0.000) 8.252 14.610 ( -4.894 6.833 0.000) 8.405 14.685 ( 21.715 9.881 -0.000) 23.858 15.035 ( -19.181 -1.513 0.000) 19.240 15.843 ( -2.068 -0.933 0.000) 2.269 17.722 ( -10.637 -11.397 0.000) 15.589 17.729 ( -10.790 -10.946 -0.000) 15.371 20.219 ( 30.573 14.150 0.000) 33.689 23.181 ( 26.320 20.425 0.000) 33.316 24.230 ( -19.997 -6.138 0.000) 20.918 24.392 ( -12.793 2.646 0.000) 13.064 ======================= Grid point 372 (67/84) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 27.431 -4.714 -0.000) 27.833 2.452 ( 14.271 -3.521 0.000) 14.699 2.777 ( 17.480 0.994 -0.000) 17.508 2.780 ( 23.275 2.273 0.000) 23.386 3.653 ( 9.911 -5.410 0.000) 11.291 4.131 ( 5.754 -2.559 0.000) 6.297 4.673 ( -2.075 -9.829 0.000) 10.046 4.810 ( -8.378 -2.632 0.000) 8.781 5.259 ( 8.389 32.931 -0.000) 33.983 5.771 ( 8.743 24.541 0.000) 26.052 5.791 ( 16.923 7.884 0.000) 18.669 6.464 ( 28.277 -0.437 0.000) 28.280 6.828 ( 16.712 -2.074 0.000) 16.840 7.587 ( 17.556 14.259 0.000) 22.617 8.097 ( 4.876 2.725 0.000) 5.586 8.157 ( 14.398 7.461 0.000) 16.217 8.744 ( 12.597 14.151 -0.000) 18.945 9.131 ( 23.615 -5.315 0.000) 24.206 9.404 ( 14.729 5.350 -0.000) 15.671 9.557 ( -9.994 16.341 0.000) 19.155 10.071 ( 13.206 -21.024 0.000) 24.828 10.247 ( -8.815 4.850 -0.000) 10.060 10.424 ( 14.265 -23.348 0.000) 27.361 11.045 ( 29.206 -6.535 0.000) 29.929 11.427 ( 18.653 5.645 -0.000) 19.488 11.443 ( 36.623 6.807 0.000) 37.250 11.773 ( 6.741 12.069 0.000) 13.824 12.371 ( 11.052 4.742 -0.000) 12.026 12.468 ( 8.848 -1.704 0.000) 9.011 12.906 ( 11.612 0.275 0.000) 11.615 13.504 ( -14.277 -25.540 0.000) 29.260 14.124 ( -19.378 -2.564 0.000) 19.547 14.496 ( -6.131 7.874 0.000) 9.979 14.668 ( -12.784 13.091 0.000) 18.297 15.201 ( 24.120 3.091 0.000) 24.317 15.859 ( 3.843 -0.539 0.000) 3.880 17.490 ( -11.379 -10.770 0.000) 15.668 17.494 ( -11.523 -10.405 -0.000) 15.525 20.837 ( 29.215 9.389 0.000) 30.687 23.463 ( -1.767 12.334 0.000) 12.460 23.861 ( -11.671 0.133 0.000) 11.671 24.165 ( -9.881 8.203 0.000) 12.842 ======================= Grid point 374 (68/84) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( 7.455 -3.852 -0.000) 8.391 2.702 ( 8.734 -12.828 0.000) 15.519 3.237 ( 19.271 -1.538 -0.000) 19.332 3.246 ( 26.549 9.326 0.000) 28.140 3.743 ( 0.189 -5.141 0.000) 5.145 4.297 ( 9.004 -4.628 0.000) 10.124 4.537 ( -11.345 -4.904 0.000) 12.360 4.652 ( -5.684 -1.949 0.000) 6.009 5.417 ( 6.576 41.323 0.000) 41.843 5.701 ( -3.968 44.133 0.000) 44.311 6.352 ( 25.499 -13.290 0.000) 28.754 6.978 ( 19.979 -9.088 0.000) 21.949 7.167 ( 14.666 -5.493 0.000) 15.661 7.624 ( -9.631 -2.866 0.000) 10.048 8.390 ( 21.556 13.313 0.000) 25.336 8.500 ( 16.284 12.736 0.000) 20.673 8.995 ( 11.605 9.635 -0.000) 15.083 9.312 ( -12.996 18.610 0.000) 22.699 9.410 ( 3.790 -5.850 0.000) 6.970 9.784 ( 22.702 5.063 0.000) 23.260 9.891 ( -16.955 12.183 0.000) 20.878 10.445 ( 13.609 -35.124 0.000) 37.669 10.693 ( 10.488 -34.050 0.000) 35.629 11.352 ( -15.589 -0.124 0.000) 15.590 11.656 ( 29.598 -6.830 0.000) 30.376 12.113 ( 25.886 14.350 0.000) 29.598 12.165 ( 21.748 25.104 0.000) 33.214 12.587 ( 9.708 -5.728 -0.000) 11.271 12.703 ( 9.325 -3.247 0.000) 9.874 13.153 ( 10.769 4.225 0.000) 11.568 13.239 ( -10.576 -27.521 0.000) 29.483 13.661 ( -23.341 -6.480 0.000) 24.224 14.366 ( -5.811 10.059 0.000) 11.617 14.457 ( -8.047 20.538 0.000) 22.059 15.696 ( 22.369 -0.120 0.000) 22.369 15.996 ( 8.480 -1.064 0.000) 8.546 17.269 ( -9.387 -9.824 0.000) 13.588 17.271 ( -9.462 -9.570 -0.000) 13.458 21.437 ( 28.703 5.884 0.000) 29.300 23.134 ( -23.487 1.843 0.000) 23.560 23.777 ( -1.350 11.478 0.000) 11.557 23.967 ( -9.086 11.353 0.000) 14.541 ======================= Grid point 376 (69/84) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 2.967 -5.528 -0.000) 6.274 2.794 ( 1.330 -8.665 0.000) 8.766 3.543 ( 9.969 -3.955 -0.000) 10.725 3.657 ( 0.944 -4.080 0.000) 4.188 3.828 ( 19.117 4.808 0.000) 19.713 4.237 ( -17.351 0.691 0.000) 17.364 4.456 ( 5.908 -4.271 -0.000) 7.290 4.554 ( -4.200 -2.830 0.000) 5.065 5.531 ( 4.555 43.906 0.000) 44.142 5.617 ( -4.043 44.683 0.000) 44.866 6.836 ( 20.936 -11.549 0.000) 23.911 7.171 ( -6.709 -4.445 0.000) 8.048 7.391 ( 6.070 -10.517 -0.000) 12.143 7.437 ( -2.613 -17.327 0.000) 17.523 8.746 ( 13.818 21.857 0.000) 25.859 8.919 ( 22.123 9.747 0.000) 24.175 9.030 ( -13.790 20.769 -0.000) 24.930 9.249 ( 13.116 4.849 0.000) 13.984 9.311 ( -13.336 0.623 0.000) 13.351 9.540 ( -15.507 9.299 0.000) 18.082 10.289 ( 23.669 -0.777 0.000) 23.682 10.603 ( -1.753 -29.974 0.000) 30.025 10.845 ( 4.679 -33.081 0.000) 33.410 11.001 ( -14.562 -5.961 0.000) 15.734 12.256 ( 27.340 -9.061 0.000) 28.802 12.480 ( 9.414 17.588 -0.000) 19.949 12.491 ( 8.332 24.436 0.000) 25.818 12.698 ( -11.692 -10.839 -0.000) 15.943 12.778 ( 8.995 -9.440 0.000) 13.039 13.017 ( -14.172 -15.236 0.000) 20.808 13.299 ( 2.840 -1.481 -0.000) 3.202 13.325 ( -4.180 -8.821 0.000) 9.762 14.287 ( -1.113 15.924 0.000) 15.963 14.326 ( -4.472 21.073 0.000) 21.542 16.062 ( 11.369 -1.603 0.000) 11.481 16.140 ( 3.269 -1.714 0.000) 3.691 17.126 ( -3.774 -9.202 0.000) 9.946 17.127 ( -3.829 -9.094 -0.000) 9.867 22.028 ( 28.242 3.362 0.000) 28.441 22.603 ( -26.996 1.719 0.000) 27.051 23.756 ( 0.076 13.207 0.000) 13.207 23.810 ( -5.400 12.982 0.000) 14.060 ======================= Grid point 394 (70/84) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 23.904 23.904 0.000) 33.805 1.704 ( 1.710 1.710 0.000) 2.418 1.759 ( 13.692 13.692 0.000) 19.364 2.138 ( 8.824 8.824 0.000) 12.478 3.202 ( 8.999 8.999 0.000) 12.726 4.079 ( 11.563 11.563 0.000) 16.353 4.366 ( 0.999 0.999 0.000) 1.413 4.784 ( 15.770 15.770 0.000) 22.302 4.873 ( -0.696 -0.696 0.000) 0.985 4.945 ( 0.230 0.230 -0.000) 0.326 6.008 ( 36.125 36.125 0.000) 51.089 6.378 ( 6.406 6.406 0.000) 9.059 6.479 ( 16.851 16.851 0.000) 23.830 6.882 ( 14.162 14.162 0.000) 20.028 7.541 ( 9.739 9.739 0.000) 13.772 7.851 ( 24.619 24.619 0.000) 34.817 8.509 ( 7.625 7.625 0.000) 10.783 8.655 ( 12.803 12.803 0.000) 18.106 8.769 ( 31.352 31.352 0.000) 44.339 9.304 ( -0.306 -0.306 0.000) 0.433 9.765 ( 5.542 5.542 0.000) 7.837 10.152 ( 14.250 14.250 0.000) 20.152 10.156 ( -3.640 -3.640 -0.000) 5.147 10.253 ( 10.899 10.899 0.000) 15.413 10.324 ( 12.115 12.115 0.000) 17.133 10.942 ( 2.210 2.210 0.000) 3.125 11.321 ( 9.999 9.999 0.000) 14.141 12.356 ( -6.411 -6.411 0.000) 9.067 12.412 ( 15.305 15.305 -0.000) 21.644 12.573 ( -6.902 -6.902 0.000) 9.761 13.740 ( -18.553 -18.553 0.000) 26.239 14.433 ( 13.374 13.374 0.000) 18.914 14.649 ( 3.037 3.037 0.000) 4.295 14.758 ( 0.626 0.626 0.000) 0.886 15.240 ( -11.585 -11.585 0.000) 16.384 15.867 ( -2.908 -2.908 0.000) 4.112 17.684 ( -11.731 -11.731 0.000) 16.591 17.697 ( -11.670 -11.670 -0.000) 16.504 20.055 ( 24.953 24.953 0.000) 35.289 23.113 ( 33.741 33.741 0.000) 47.717 24.383 ( -14.528 -14.528 0.000) 20.546 24.580 ( -6.470 -6.470 0.000) 9.150 ======================= Grid point 396 (71/84) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 14.098 0.962 -0.000) 14.131 2.112 ( 17.538 7.570 0.000) 19.102 2.319 ( 29.605 10.362 0.000) 31.366 2.351 ( 13.467 -4.094 0.000) 14.076 3.368 ( 7.291 -0.844 0.000) 7.339 4.245 ( 3.941 17.286 0.000) 17.729 4.487 ( 8.274 -1.361 0.000) 8.385 4.827 ( -3.342 -4.621 0.000) 5.703 5.075 ( 19.476 -6.124 0.000) 20.416 5.218 ( 17.406 4.074 -0.000) 17.877 6.470 ( 6.031 14.083 0.000) 15.320 6.584 ( 18.505 42.549 0.000) 46.399 6.727 ( 6.513 23.053 0.000) 23.955 7.317 ( 27.494 7.887 0.000) 28.603 7.826 ( 17.118 7.479 0.000) 18.680 8.443 ( -11.222 7.292 0.000) 13.383 8.464 ( 29.847 5.739 -0.000) 30.394 8.885 ( 11.865 13.301 0.000) 17.824 9.312 ( 17.501 27.701 0.000) 32.767 9.388 ( 7.518 -13.179 0.000) 15.172 10.023 ( -0.251 -5.672 -0.000) 5.678 10.180 ( -3.710 27.508 0.000) 27.757 10.293 ( 31.428 -1.072 0.000) 31.447 10.613 ( 6.565 11.102 -0.000) 12.898 10.742 ( 30.217 3.392 0.000) 30.407 11.039 ( 16.604 0.391 0.000) 16.609 11.621 ( 17.355 4.468 0.000) 17.921 12.246 ( -2.308 -7.733 0.000) 8.070 12.427 ( -5.823 -3.373 0.000) 6.729 12.784 ( 17.959 16.912 0.000) 24.669 13.343 ( -19.341 -23.244 0.000) 30.238 14.362 ( -14.871 -9.123 0.000) 17.446 14.733 ( -2.893 4.014 0.000) 4.948 14.914 ( 17.526 11.396 -0.000) 20.905 15.051 ( -6.412 3.283 0.000) 7.204 15.825 ( -0.716 -0.562 0.000) 0.910 17.444 ( -11.394 -14.269 0.000) 18.260 17.456 ( -11.517 -14.224 -0.000) 18.303 20.569 ( 24.465 18.316 0.000) 30.562 23.672 ( 17.503 22.947 0.000) 28.861 24.060 ( -14.446 -8.751 0.000) 16.890 24.479 ( -3.723 5.600 0.000) 6.724 ======================= Grid point 398 (72/84) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 15.706 -8.360 -0.000) 17.793 2.387 ( 9.589 -3.877 0.000) 10.343 2.736 ( 21.332 -5.662 -0.000) 22.070 2.912 ( 27.341 11.778 0.000) 29.770 3.507 ( 5.971 -8.131 0.000) 10.088 4.306 ( 3.305 16.703 0.000) 17.027 4.600 ( 0.876 2.327 0.000) 2.487 4.758 ( -3.050 -1.603 0.000) 3.445 5.562 ( 24.770 -2.222 0.000) 24.869 5.586 ( 19.106 -9.480 -0.000) 21.329 6.640 ( 7.716 30.223 0.000) 31.193 6.823 ( 5.498 9.821 0.000) 11.256 6.861 ( 10.322 35.309 0.000) 36.787 7.837 ( 10.153 8.725 0.000) 13.387 8.147 ( 8.953 1.681 0.000) 9.109 8.296 ( 12.487 5.501 0.000) 13.645 8.970 ( 18.090 -9.309 -0.000) 20.345 9.140 ( 11.903 12.211 0.000) 17.052 9.567 ( 8.561 -21.728 0.000) 23.354 9.617 ( 14.435 20.121 0.000) 24.763 10.016 ( 1.671 -7.852 -0.000) 8.027 10.062 ( -7.155 32.166 0.000) 32.952 10.482 ( -13.020 12.499 0.000) 18.049 10.916 ( 27.203 -5.406 0.000) 27.735 11.435 ( 8.643 -2.127 0.000) 8.900 11.551 ( 40.241 4.176 0.000) 40.457 12.074 ( 28.408 13.495 0.000) 31.451 12.277 ( 6.768 -9.928 -0.000) 12.016 12.408 ( 5.468 -4.148 0.000) 6.863 12.950 ( -18.170 -26.670 0.000) 32.272 13.123 ( 13.859 16.597 0.000) 21.623 13.964 ( -22.016 -11.437 0.000) 24.810 14.652 ( -4.309 6.150 0.000) 7.509 14.943 ( -4.587 12.112 0.000) 12.951 15.293 ( 19.074 5.620 0.000) 19.885 15.853 ( 3.670 0.274 0.000) 3.680 17.213 ( -10.737 -14.830 0.000) 18.309 17.222 ( -10.891 -14.739 -0.000) 18.327 21.073 ( 24.221 12.366 0.000) 27.195 23.567 ( -19.597 -4.655 0.000) 20.142 24.062 ( 7.212 19.697 0.000) 20.976 24.400 ( -4.437 13.622 0.000) 14.326 ======================= Grid point 400 (73/84) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 9.604 -11.091 -0.000) 14.671 2.541 ( 5.317 -8.626 0.000) 10.133 3.144 ( 16.863 -7.315 -0.000) 18.381 3.414 ( 17.313 4.313 0.000) 17.842 3.632 ( 9.231 -3.149 0.000) 9.754 4.400 ( 5.533 12.835 -0.000) 13.977 4.524 ( -7.385 3.145 0.000) 8.027 4.694 ( -3.425 4.961 0.000) 6.028 6.029 ( 23.240 -15.236 0.000) 27.789 6.033 ( 19.618 9.119 -0.000) 21.633 6.681 ( -2.204 45.296 0.000) 45.350 7.024 ( 11.169 -6.702 0.000) 13.026 7.053 ( 8.320 23.182 0.000) 24.630 7.579 ( -21.114 -1.398 0.000) 21.160 8.592 ( 24.575 1.382 0.000) 24.613 8.676 ( 19.249 6.309 0.000) 20.256 9.211 ( 5.131 -14.675 -0.000) 15.546 9.357 ( 9.218 13.692 0.000) 16.505 9.704 ( 3.667 -25.445 0.000) 25.708 9.898 ( -8.610 27.640 -0.000) 28.950 9.905 ( 9.187 3.933 0.000) 9.994 10.151 ( 14.671 -2.514 -0.000) 14.885 10.167 ( -15.666 15.366 0.000) 21.944 11.364 ( -11.618 1.454 -0.000) 11.709 11.464 ( 25.741 -10.408 0.000) 27.765 12.089 ( 12.357 -12.518 0.000) 17.590 12.536 ( -2.231 -12.732 0.000) 12.926 12.597 ( 3.296 -6.259 0.000) 7.074 12.644 ( 25.493 9.128 -0.000) 27.078 12.742 ( 18.682 2.937 0.000) 18.911 13.318 ( 4.085 10.231 0.000) 11.016 13.494 ( -21.889 -9.552 0.000) 23.883 14.590 ( -0.812 10.603 0.000) 10.634 14.845 ( -5.022 16.396 0.000) 17.148 15.697 ( 19.006 0.361 0.000) 19.010 15.973 ( 7.194 -0.908 0.000) 7.251 17.009 ( -8.468 -14.172 0.000) 16.509 17.016 ( -8.576 -13.993 -0.000) 16.412 21.580 ( 24.714 7.194 0.000) 25.740 23.115 ( -23.240 -3.841 0.000) 23.555 24.141 ( 0.871 22.028 0.000) 22.046 24.290 ( -5.822 18.771 0.000) 19.653 ======================= Grid point 402 (74/84) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 3.904 -10.777 0.000) 11.462 2.605 ( 0.847 -9.982 0.000) 10.018 3.412 ( 8.869 -8.718 0.000) 12.436 3.521 ( -1.773 -8.888 0.000) 9.063 3.980 ( 18.559 8.169 0.000) 20.277 4.311 ( -13.102 5.576 0.000) 14.239 4.517 ( 5.324 9.092 0.000) 10.537 4.615 ( -4.184 7.335 0.000) 8.444 6.358 ( 11.796 24.488 0.000) 27.181 6.475 ( 9.897 7.720 0.000) 12.552 6.651 ( 8.736 17.552 0.000) 19.605 7.096 ( -23.157 -5.264 -0.000) 23.748 7.195 ( 4.280 -2.580 0.000) 4.997 7.195 ( 2.964 6.309 0.000) 6.971 8.974 ( 13.679 -2.887 0.000) 13.980 9.145 ( 23.944 7.506 -0.000) 25.093 9.190 ( -6.530 -9.045 0.000) 11.155 9.538 ( 8.378 12.489 -0.000) 15.039 9.598 ( -17.691 18.919 0.000) 25.902 9.703 ( -7.619 -15.090 -0.000) 16.905 9.977 ( -1.320 5.711 0.000) 5.861 9.980 ( 0.426 -11.826 -0.000) 11.834 10.582 ( 23.100 7.537 0.000) 24.299 11.033 ( -19.487 5.579 0.000) 20.270 11.952 ( 19.780 -19.182 0.000) 27.554 12.276 ( -13.396 -26.464 -0.000) 29.661 12.323 ( 13.705 -14.848 0.000) 20.206 12.633 ( -9.997 -11.026 0.000) 14.883 13.053 ( 11.250 17.628 -0.000) 20.912 13.077 ( 8.583 20.969 0.000) 22.658 13.198 ( -2.244 -5.340 0.000) 5.792 13.289 ( -5.795 1.901 0.000) 6.099 14.629 ( 4.158 15.914 0.000) 16.448 14.735 ( -5.482 17.755 0.000) 18.582 16.019 ( 10.397 -2.341 0.000) 10.658 16.095 ( 2.660 -2.454 0.000) 3.619 16.882 ( -3.330 -13.446 0.000) 13.852 16.885 ( -3.604 -13.312 -0.000) 13.791 22.097 ( 25.102 2.785 0.000) 25.256 22.616 ( -24.703 -0.912 0.000) 24.720 24.141 ( 0.250 22.652 0.000) 22.653 24.182 ( -3.918 21.722 0.000) 22.073 ======================= Grid point 422 (75/84) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 6.321 6.321 0.000) 8.940 2.222 ( -3.888 -3.888 0.000) 5.499 2.364 ( 13.692 13.692 -0.000) 19.364 2.719 ( 23.885 23.885 0.000) 33.778 3.340 ( -1.221 -1.221 0.000) 1.726 4.588 ( 9.441 9.441 0.000) 13.352 4.623 ( 14.030 14.030 0.000) 19.842 4.751 ( -2.676 -2.676 0.000) 3.785 5.042 ( 7.337 7.337 0.000) 10.376 5.299 ( 3.621 3.621 -0.000) 5.120 6.611 ( 5.338 5.338 0.000) 7.549 7.173 ( 14.478 14.478 0.000) 20.475 7.400 ( 28.687 28.687 0.000) 40.569 7.461 ( 12.332 12.332 0.000) 17.440 8.043 ( 13.151 13.151 0.000) 18.599 8.463 ( -8.066 -8.066 0.000) 11.407 8.686 ( 12.872 12.872 -0.000) 18.203 8.919 ( -0.224 -0.224 0.000) 0.317 9.189 ( -5.627 -5.627 0.000) 7.958 9.892 ( 13.924 13.924 0.000) 19.692 10.158 ( 9.629 9.629 0.000) 13.617 10.484 ( 28.809 28.809 0.000) 40.742 10.801 ( 9.178 9.178 0.000) 12.979 10.823 ( 17.476 17.476 0.000) 24.714 10.940 ( 20.080 20.080 0.000) 28.398 10.984 ( 6.696 6.696 0.000) 9.469 11.783 ( 11.705 11.705 0.000) 16.553 12.074 ( -6.305 -6.305 0.000) 8.916 12.350 ( -3.428 -3.428 0.000) 4.848 12.870 ( -21.597 -21.597 0.000) 30.543 13.164 ( 17.173 17.173 0.000) 24.286 14.076 ( -17.251 -17.251 0.000) 24.397 14.765 ( -0.573 -0.573 0.000) 0.810 15.104 ( 4.574 4.574 0.000) 6.469 15.178 ( 10.404 10.404 0.000) 14.713 15.830 ( 1.140 1.140 0.000) 1.613 17.157 ( -13.028 -13.028 0.000) 18.424 17.168 ( -13.201 -13.201 -0.000) 18.669 20.950 ( 18.232 18.232 0.000) 25.784 23.724 ( -13.799 -13.799 0.000) 19.515 24.207 ( 17.814 17.814 0.000) 25.193 24.604 ( 5.743 5.743 0.000) 8.122 ======================= Grid point 424 (76/84) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 11.107 0.427 0.000) 11.115 2.206 ( 2.864 -12.983 0.000) 13.295 2.681 ( 15.490 1.896 -0.000) 15.606 3.207 ( 18.304 12.564 0.000) 22.202 3.353 ( 6.413 -3.265 0.000) 7.196 4.685 ( -2.695 2.013 0.000) 3.364 4.736 ( 0.999 23.257 0.000) 23.279 4.800 ( 6.881 8.140 0.000) 10.658 5.418 ( 10.060 -6.250 0.000) 11.843 5.432 ( 25.114 -7.162 -0.000) 26.115 6.746 ( 7.446 0.564 0.000) 7.467 7.368 ( 6.263 19.780 -0.000) 20.748 7.560 ( 5.501 24.933 0.000) 25.533 7.975 ( 6.617 7.993 0.000) 10.377 8.146 ( -3.865 -3.177 0.000) 5.003 8.399 ( 16.725 4.843 0.000) 17.412 8.831 ( -0.176 -1.650 0.000) 1.659 9.000 ( 6.181 -13.511 -0.000) 14.857 9.193 ( 5.334 -15.356 0.000) 16.256 10.116 ( 11.010 18.570 0.000) 21.589 10.276 ( 5.575 17.896 0.000) 18.744 10.623 ( -16.497 5.184 0.000) 17.293 10.913 ( 1.967 40.542 0.000) 40.590 11.013 ( 20.514 26.195 0.000) 33.272 11.416 ( 8.918 2.642 0.000) 9.301 11.610 ( 25.606 0.988 0.000) 25.625 12.122 ( 20.715 -2.620 0.000) 20.880 12.149 ( 11.273 -12.399 -0.000) 16.758 12.369 ( 15.070 1.315 -0.000) 15.128 12.513 ( -7.595 -8.243 0.000) 11.209 13.441 ( 8.489 12.117 0.000) 14.795 13.682 ( -20.112 -15.271 0.000) 25.253 14.746 ( -0.101 3.528 0.000) 3.529 15.151 ( 0.541 7.888 0.000) 7.906 15.425 ( 13.055 6.908 0.000) 14.770 15.876 ( 3.343 1.851 0.000) 3.821 16.909 ( -10.813 -13.907 0.000) 17.616 16.917 ( -10.894 -14.132 -0.000) 17.843 21.329 ( 18.459 12.229 0.000) 22.143 23.386 ( -18.007 -11.447 0.000) 21.338 24.497 ( 9.498 19.721 0.000) 21.889 24.691 ( 2.210 13.423 0.000) 13.604 ======================= Grid point 426 (77/84) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 8.061 -2.797 0.000) 8.533 2.308 ( 5.750 -13.630 -0.000) 14.793 2.975 ( 12.357 -7.830 -0.000) 14.629 3.304 ( 0.336 -11.308 0.000) 11.313 3.744 ( 21.113 10.573 0.000) 23.613 4.591 ( -6.499 2.040 0.000) 6.812 4.756 ( 1.401 20.081 0.000) 20.130 4.863 ( -0.050 11.213 0.000) 11.213 5.760 ( 21.892 -9.992 0.000) 24.064 5.954 ( 23.833 -9.589 -0.000) 25.690 6.870 ( 2.734 -5.263 0.000) 5.931 7.491 ( 6.678 26.406 -0.000) 27.237 7.535 ( -21.591 -0.739 0.000) 21.603 7.706 ( 0.314 27.398 0.000) 27.400 8.419 ( 12.267 -16.432 0.000) 20.506 8.768 ( -4.276 -22.196 -0.000) 22.604 8.779 ( 18.415 2.765 0.000) 18.622 9.141 ( 7.798 -14.487 -0.000) 16.453 9.292 ( 2.529 -13.303 0.000) 13.541 10.229 ( -20.912 3.996 -0.000) 21.291 10.393 ( 14.034 21.183 0.000) 25.410 10.424 ( 10.400 21.452 0.000) 23.840 10.898 ( -3.395 49.004 0.000) 49.121 11.380 ( -8.663 -2.924 -0.000) 9.143 11.414 ( 16.895 15.858 0.000) 23.172 11.806 ( 6.127 -13.197 0.000) 14.550 12.006 ( -12.035 -22.468 -0.000) 25.488 12.466 ( 2.905 -5.369 0.000) 6.105 12.832 ( 32.396 8.589 -0.000) 33.516 13.052 ( 30.525 14.658 0.000) 33.862 13.278 ( -17.278 -10.823 0.000) 20.388 13.503 ( -1.454 6.318 0.000) 6.483 14.796 ( 5.000 9.404 0.000) 10.650 15.131 ( -2.437 11.157 0.000) 11.420 15.715 ( 14.348 1.382 0.000) 14.415 15.965 ( 4.965 0.231 0.000) 4.971 16.714 ( -7.781 -13.735 0.000) 15.786 16.722 ( -7.732 -13.833 -0.000) 15.848 21.722 ( 19.481 6.483 0.000) 20.531 22.990 ( -19.944 -7.838 0.000) 21.429 24.612 ( 2.270 21.700 0.000) 21.818 24.694 ( -1.522 18.929 0.000) 18.990 ======================= Grid point 428 (78/84) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 2.695 -5.337 0.000) 5.979 2.401 ( 2.545 -9.199 -0.000) 9.544 3.182 ( 7.425 -13.216 0.000) 15.159 3.284 ( -2.630 -14.004 0.000) 14.249 4.132 ( 16.086 6.566 0.000) 17.374 4.411 ( -10.917 3.379 0.000) 11.428 4.794 ( 2.126 16.553 0.000) 16.689 4.838 ( -1.889 13.691 0.000) 13.821 6.254 ( 22.798 -12.460 0.000) 25.981 6.367 ( 13.656 -12.213 -0.000) 18.321 6.832 ( -4.393 -3.631 0.000) 5.699 7.014 ( -23.703 -2.080 -0.000) 23.794 7.646 ( 7.053 31.238 0.000) 32.025 7.734 ( -0.913 32.247 0.000) 32.260 8.590 ( 5.202 -35.030 -0.000) 35.414 8.679 ( -4.114 -36.371 0.000) 36.603 9.117 ( 12.280 -6.346 0.000) 13.823 9.277 ( -3.978 -11.178 -0.000) 11.864 9.370 ( 15.875 -3.006 0.000) 16.157 9.779 ( -21.773 2.648 0.000) 21.933 10.596 ( 9.283 40.731 0.000) 41.775 10.775 ( 18.316 4.377 0.000) 18.831 10.778 ( -7.775 47.770 -0.000) 48.399 11.128 ( -15.043 -1.527 0.000) 15.120 11.641 ( 6.507 -3.388 0.000) 7.337 11.786 ( -8.616 -14.657 0.000) 17.002 12.070 ( 17.903 -7.300 0.000) 19.334 12.410 ( -11.347 -7.733 0.000) 13.731 13.076 ( 0.289 -6.529 -0.000) 6.535 13.163 ( -1.565 -2.493 0.000) 2.944 13.492 ( 10.777 18.096 0.000) 21.062 13.522 ( 4.984 15.803 0.000) 16.571 14.927 ( 6.777 12.617 0.000) 14.322 15.053 ( -5.052 12.819 0.000) 13.779 15.972 ( 8.895 -2.111 0.000) 9.142 16.046 ( 1.417 -2.119 0.000) 2.549 16.599 ( -2.901 -13.267 0.000) 13.580 16.605 ( -3.295 -13.227 0.000) 13.631 22.137 ( 20.470 1.125 0.000) 20.501 22.566 ( -20.726 -3.672 0.000) 21.049 24.630 ( 0.382 22.913 0.000) 22.917 24.652 ( -1.902 22.142 0.000) 22.224 ======================= Grid point 450 (79/84) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( -5.374 -5.374 0.000) 7.600 2.170 ( 6.953 6.953 0.000) 9.833 2.762 ( 4.623 4.623 -0.000) 6.538 3.157 ( -6.503 -6.503 0.000) 9.197 3.626 ( 18.132 18.132 0.000) 25.642 4.678 ( -2.194 -2.194 0.000) 3.103 5.025 ( 10.223 10.223 0.000) 14.457 5.191 ( 12.743 12.743 0.000) 18.021 5.349 ( 6.579 6.579 0.000) 9.304 5.369 ( 3.559 3.559 -0.000) 5.033 6.771 ( 1.715 1.715 0.000) 2.425 7.572 ( 3.434 3.434 0.000) 4.856 7.745 ( -1.258 -1.258 0.000) 1.778 7.928 ( -16.263 -16.263 0.000) 23.000 8.294 ( 14.459 14.459 -0.000) 20.448 8.518 ( 8.095 8.095 0.000) 11.448 8.864 ( -8.366 -8.366 -0.000) 11.831 8.869 ( 2.015 2.015 0.000) 2.850 8.935 ( 1.057 1.057 0.000) 1.495 10.350 ( 0.657 0.657 0.000) 0.929 10.542 ( 19.496 19.496 -0.000) 27.572 10.548 ( -10.643 -10.643 0.000) 15.051 11.306 ( -4.077 -4.077 0.000) 5.765 11.570 ( -1.198 -1.198 0.000) 1.694 11.759 ( 10.611 10.611 -0.000) 15.006 11.867 ( 32.823 32.823 0.000) 46.419 11.873 ( -4.015 -4.015 0.000) 5.678 12.277 ( 24.739 24.739 0.000) 34.986 12.383 ( 11.609 11.609 -0.000) 16.417 12.667 ( 17.927 17.927 0.000) 25.353 13.354 ( -15.692 -15.692 0.000) 22.193 13.581 ( 1.308 1.308 0.000) 1.850 14.836 ( 5.834 5.834 0.000) 8.251 15.272 ( 3.816 3.816 0.000) 5.396 15.577 ( 7.881 7.881 0.000) 11.145 15.924 ( 2.633 2.633 0.000) 3.724 16.648 ( -11.094 -11.094 0.000) 15.689 16.651 ( -11.238 -11.238 -0.000) 15.893 21.584 ( 12.494 12.494 0.000) 17.669 23.116 ( -14.293 -14.293 0.000) 20.213 24.830 ( 11.917 11.917 0.000) 16.853 24.922 ( 8.357 8.357 0.000) 11.818 ======================= Grid point 452 (80/84) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 7.611 -12.235 0.000) 14.409 2.312 ( 5.498 4.450 -0.000) 7.074 2.846 ( 3.246 -4.590 0.000) 5.622 3.036 ( -4.984 -13.896 0.000) 14.763 3.982 ( 15.563 11.645 0.000) 19.437 4.596 ( -5.521 -1.342 0.000) 5.682 5.136 ( 1.670 14.169 0.000) 14.267 5.191 ( -2.301 20.995 -0.000) 21.121 5.623 ( 18.680 -3.196 0.000) 18.951 5.751 ( 20.877 -9.083 -0.000) 22.767 6.795 ( -0.053 -2.055 0.000) 2.056 7.452 ( -23.230 -6.764 0.000) 24.194 7.634 ( 4.015 -11.083 0.000) 11.788 7.770 ( 0.024 -22.178 0.000) 22.178 8.387 ( -2.294 17.060 -0.000) 17.214 8.587 ( -13.404 5.155 -0.000) 14.361 8.774 ( 13.141 -2.779 0.000) 13.431 9.035 ( 12.788 2.623 -0.000) 13.055 9.052 ( 4.540 -10.388 0.000) 11.337 10.227 ( -19.197 -3.381 0.000) 19.492 10.413 ( 6.221 -7.354 0.000) 9.632 10.930 ( 16.972 23.179 0.000) 28.729 11.076 ( -13.665 -23.053 0.000) 26.799 11.556 ( 1.538 -10.155 0.000) 10.271 11.742 ( -11.088 6.653 0.000) 12.931 11.823 ( 3.026 14.857 0.000) 15.162 12.219 ( 11.086 48.566 0.000) 49.816 12.571 ( 3.620 22.988 0.000) 23.271 13.006 ( 26.583 9.053 -0.000) 28.082 13.049 ( -10.005 -7.912 0.000) 12.755 13.327 ( 32.818 10.705 0.000) 34.520 13.566 ( 2.724 0.380 0.000) 2.750 14.988 ( 8.237 9.088 0.000) 12.266 15.310 ( -0.152 6.207 0.000) 6.209 15.756 ( 9.239 2.642 0.000) 9.610 15.978 ( 2.422 0.835 0.000) 2.562 16.454 ( -7.534 -11.182 0.000) 13.483 16.457 ( -7.348 -11.420 0.000) 13.580 21.854 ( 13.649 6.428 0.000) 15.087 22.802 ( -15.695 -9.984 0.000) 18.601 24.995 ( 4.460 14.625 0.000) 15.290 25.033 ( 2.657 13.105 0.000) 13.371 ======================= Grid point 454 (81/84) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 9.713 -8.555 0.000) 12.943 2.354 ( -2.187 0.305 0.000) 2.208 2.899 ( 2.164 -12.579 0.000) 12.764 2.951 ( -3.188 -17.385 0.000) 17.675 4.260 ( 11.243 5.799 0.000) 12.650 4.456 ( -7.917 1.344 0.000) 8.030 5.151 ( 0.290 15.529 0.000) 15.531 5.160 ( -0.790 17.668 -0.000) 17.686 6.019 ( 15.989 -9.749 0.000) 18.727 6.093 ( 9.621 -12.610 -0.000) 15.862 6.777 ( 0.504 -1.111 0.000) 1.220 6.981 ( -19.567 -1.727 0.000) 19.644 7.741 ( 5.068 -30.152 0.000) 30.575 7.789 ( 0.519 -37.038 0.000) 37.041 8.313 ( -2.686 21.858 -0.000) 22.022 8.357 ( -7.521 15.521 0.000) 17.248 8.991 ( 7.565 -5.946 0.000) 9.622 9.086 ( -1.452 -8.509 0.000) 8.632 9.370 ( 18.917 1.692 0.000) 18.992 9.795 ( -21.448 -0.275 0.000) 21.450 10.591 ( 10.136 -16.202 0.000) 19.112 10.815 ( -11.471 -22.625 0.000) 25.367 11.233 ( 12.640 19.235 0.000) 23.016 11.488 ( -12.461 10.684 0.000) 16.414 11.657 ( 7.721 -3.609 0.000) 8.523 11.812 ( -5.092 10.281 0.000) 11.473 12.432 ( 9.280 41.562 0.000) 42.585 12.576 ( -3.570 28.778 0.000) 28.999 12.944 ( 2.096 -3.150 -0.000) 3.784 13.089 ( -8.404 -2.434 0.000) 8.749 13.821 ( 11.595 12.701 0.000) 17.198 13.823 ( 12.321 13.830 0.000) 18.522 15.152 ( 7.108 9.140 0.000) 11.579 15.268 ( -3.878 8.014 0.000) 8.903 15.935 ( 6.903 -1.403 0.000) 7.044 16.008 ( -0.270 -1.567 0.000) 1.590 16.344 ( -2.742 -11.163 0.000) 11.495 16.349 ( -3.024 -11.267 0.000) 11.666 22.151 ( 15.012 0.477 0.000) 15.020 22.473 ( -15.856 -5.057 0.000) 16.643 25.044 ( 0.973 16.283 0.000) 16.312 25.054 ( -0.083 15.871 0.000) 15.871 ======================= Grid point 478 (82/84) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 0.709 0.709 0.000) 1.002 2.430 ( 5.325 5.325 0.000) 7.531 2.743 ( -13.663 -13.663 0.000) 19.322 2.772 ( -2.931 -2.931 -0.000) 4.145 4.205 ( 9.505 9.505 0.000) 13.442 4.549 ( -2.969 -2.969 0.000) 4.199 5.374 ( 6.332 6.332 0.000) 8.955 5.548 ( 2.689 2.689 -0.000) 3.803 5.641 ( 8.608 8.608 0.000) 12.174 5.662 ( 8.401 8.401 0.000) 11.881 6.769 ( -0.831 -0.831 0.000) 1.175 7.240 ( -14.723 -14.723 0.000) 20.822 7.327 ( -14.111 -14.111 -0.000) 19.956 7.328 ( -15.720 -15.720 0.000) 22.232 8.697 ( 6.033 6.033 -0.000) 8.532 8.715 ( 1.720 1.720 -0.000) 2.433 8.718 ( 3.016 3.016 0.000) 4.266 8.898 ( -1.971 -1.971 0.000) 2.787 9.171 ( 9.820 9.820 0.000) 13.887 10.089 ( -10.618 -10.618 0.000) 15.016 10.284 ( -3.683 -3.683 0.000) 5.209 10.615 ( -18.594 -18.594 0.000) 26.296 11.386 ( 19.462 19.462 0.000) 27.524 11.394 ( -4.024 -4.024 0.000) 5.690 11.628 ( -8.723 -8.723 0.000) 12.337 12.057 ( 5.761 5.761 0.000) 8.147 12.742 ( -7.210 -7.210 -0.000) 10.197 12.865 ( 6.645 6.645 0.000) 9.398 13.390 ( 24.232 24.232 -0.000) 34.270 13.391 ( 21.919 21.919 -0.000) 30.998 13.569 ( 21.386 21.386 0.000) 30.245 13.599 ( 9.925 9.925 0.000) 14.036 15.166 ( 7.927 7.927 0.000) 11.211 15.393 ( 1.842 1.842 0.000) 2.605 15.825 ( 4.001 4.001 0.000) 5.658 15.991 ( 0.152 0.152 0.000) 0.216 16.256 ( -7.725 -7.725 -0.000) 10.925 16.257 ( -7.702 -7.702 0.000) 10.893 21.996 ( 7.420 7.420 0.000) 10.493 22.585 ( -10.736 -10.736 0.000) 15.183 25.213 ( 6.724 6.724 0.000) 9.509 25.229 ( 5.975 5.975 0.000) 8.450 ======================= Grid point 480 (83/84) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 12.997 -7.688 0.000) 15.101 2.348 ( -14.187 -4.489 0.000) 14.880 2.629 ( 3.449 -10.013 0.000) 10.590 2.709 ( -3.439 -5.568 -0.000) 6.545 4.369 ( 6.306 4.488 0.000) 7.740 4.475 ( -4.180 0.490 0.000) 4.208 5.434 ( 1.612 10.283 0.000) 10.409 5.479 ( -3.131 11.504 -0.000) 11.922 5.878 ( 8.206 -2.912 0.000) 8.707 5.889 ( 7.530 -5.790 0.000) 9.499 6.772 ( 2.360 0.158 0.000) 2.365 6.926 ( -12.599 -3.782 0.000) 13.154 7.120 ( -5.226 -25.371 -0.000) 25.904 7.121 ( -5.287 -25.880 0.000) 26.414 8.662 ( -1.259 11.913 0.000) 11.980 8.671 ( -2.298 11.861 -0.000) 12.082 8.881 ( 5.117 -4.241 0.000) 6.646 8.924 ( 0.764 -6.645 0.000) 6.689 9.435 ( 15.324 4.703 0.000) 16.029 9.784 ( -17.351 -0.787 0.000) 17.369 10.267 ( 1.717 -13.503 0.000) 13.612 10.354 ( -7.278 -20.050 0.000) 21.330 11.356 ( 1.631 -3.716 0.000) 4.058 11.453 ( -7.210 -6.890 -0.000) 9.973 11.775 ( 16.591 14.228 0.000) 21.857 12.045 ( -7.953 11.544 0.000) 14.018 12.684 ( 3.308 -8.900 -0.000) 9.495 12.816 ( -6.937 -5.842 0.000) 9.069 13.533 ( 1.675 39.997 -0.000) 40.032 13.538 ( 1.668 40.768 0.000) 40.802 14.046 ( 15.504 8.897 0.000) 17.875 14.064 ( 13.972 9.360 0.000) 16.818 15.308 ( 5.539 5.905 0.000) 8.096 15.389 ( -2.137 3.767 0.000) 4.331 15.915 ( 4.182 -0.495 -0.000) 4.211 15.977 ( -1.659 -1.527 0.000) 2.255 16.142 ( -2.931 -8.106 -0.000) 8.620 16.144 ( -3.021 -8.214 0.000) 8.752 22.165 ( 8.938 1.045 0.000) 8.999 22.365 ( -10.259 -5.107 0.000) 11.460 25.295 ( 1.715 8.102 0.000) 8.281 25.299 ( 1.278 7.902 0.000) 8.005 ======================= Grid point 506 (84/84) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 2.32e-04 2.32e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 1.939 1.939 0.000) 2.742 2.127 ( -12.015 -12.015 0.000) 16.992 2.590 ( 2.126 2.126 0.000) 3.006 2.637 ( -2.306 -2.306 -0.000) 3.261 4.441 ( 2.435 2.435 0.000) 3.444 4.473 ( -0.765 -0.765 0.000) 1.082 5.549 ( 2.150 2.150 0.000) 3.040 5.578 ( -0.455 -0.455 -0.000) 0.643 5.886 ( 3.053 3.053 -0.000) 4.317 5.896 ( 2.301 2.301 0.000) 3.254 6.745 ( -9.077 -9.077 -0.000) 12.837 6.750 ( -9.454 -9.454 0.000) 13.369 6.784 ( 1.310 1.310 0.000) 1.852 6.843 ( -4.246 -4.246 0.000) 6.005 8.794 ( 0.808 0.808 0.000) 1.143 8.818 ( -1.392 -1.392 -0.000) 1.969 8.840 ( 2.417 2.417 -0.000) 3.419 8.849 ( 1.647 1.647 0.000) 2.329 9.573 ( 8.555 8.555 0.000) 12.098 9.739 ( -5.093 -5.093 0.000) 7.202 10.045 ( -7.571 -7.571 -0.000) 10.706 10.056 ( -6.482 -6.482 0.000) 9.167 11.294 ( -0.961 -0.961 0.000) 1.359 11.328 ( -4.187 -4.187 -0.000) 5.922 12.071 ( 12.934 12.934 0.000) 18.292 12.225 ( 2.136 2.136 0.000) 3.021 12.524 ( -2.645 -2.645 0.000) 3.740 12.637 ( -9.409 -9.409 0.000) 13.307 14.119 ( 10.235 10.235 0.000) 14.474 14.124 ( 9.813 9.813 -0.000) 13.877 14.218 ( 10.864 10.864 0.000) 15.363 14.238 ( 9.140 9.140 0.000) 12.926 15.399 ( 2.879 2.879 0.000) 4.071 15.428 ( 0.102 0.102 0.000) 0.144 15.917 ( 0.776 0.776 -0.000) 1.098 15.944 ( -1.599 -1.599 0.000) 2.261 16.020 ( -3.284 -3.284 -0.000) 4.644 16.020 ( -3.332 -3.332 0.000) 4.713 22.201 ( 2.460 2.460 0.000) 3.479 22.269 ( -4.064 -4.064 0.000) 5.748 25.397 ( 2.175 2.175 0.000) 3.076 25.398 ( 2.057 2.057 0.000) 2.908 =================== 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 3/28392 10.0 273.113 273.113 116.288 -0.000 -0.000 0.000 3/28392 20.0 136.396 136.396 80.017 -0.000 -0.000 0.000 3/28392 30.0 72.863 72.863 41.552 -0.000 -0.000 0.000 3/28392 40.0 45.128 45.128 25.524 -0.000 -0.000 0.000 3/28392 50.0 31.627 31.627 17.858 -0.000 -0.000 0.000 3/28392 60.0 24.190 24.190 13.608 -0.000 -0.000 0.000 3/28392 70.0 19.653 19.653 10.971 -0.000 -0.000 0.000 3/28392 80.0 16.656 16.656 9.194 -0.000 -0.000 0.000 3/28392 90.0 14.549 14.549 7.920 -0.000 -0.000 0.000 3/28392 100.0 12.991 12.991 6.963 -0.000 -0.000 0.000 3/28392 110.0 11.791 11.791 6.220 -0.000 -0.000 0.000 3/28392 120.0 10.835 10.835 5.625 -0.000 -0.000 0.000 3/28392 130.0 10.052 10.052 5.139 -0.000 -0.000 0.000 3/28392 140.0 9.396 9.396 4.734 -0.000 -0.000 0.000 3/28392 150.0 8.835 8.835 4.391 -0.000 -0.000 0.000 3/28392 160.0 8.348 8.348 4.097 -0.000 -0.000 0.000 3/28392 170.0 7.920 7.920 3.842 -0.000 -0.000 0.000 3/28392 180.0 7.539 7.539 3.618 -0.000 -0.000 0.000 3/28392 190.0 7.197 7.197 3.420 -0.000 -0.000 0.000 3/28392 200.0 6.888 6.888 3.244 -0.000 -0.000 0.000 3/28392 210.0 6.607 6.607 3.086 -0.000 -0.000 0.000 3/28392 220.0 6.349 6.349 2.943 -0.000 -0.000 0.000 3/28392 230.0 6.112 6.112 2.814 -0.000 -0.000 0.000 3/28392 240.0 5.893 5.893 2.696 -0.000 -0.000 0.000 3/28392 250.0 5.690 5.690 2.587 -0.000 -0.000 0.000 3/28392 260.0 5.501 5.501 2.488 -0.000 -0.000 0.000 3/28392 270.0 5.324 5.324 2.396 -0.000 -0.000 0.000 3/28392 280.0 5.159 5.159 2.311 -0.000 -0.000 0.000 3/28392 290.0 5.004 5.004 2.232 -0.000 -0.000 0.000 3/28392 300.0 4.858 4.858 2.158 -0.000 -0.000 0.000 3/28392 310.0 4.721 4.721 2.089 -0.000 -0.000 0.000 3/28392 320.0 4.591 4.591 2.025 -0.000 -0.000 0.000 3/28392 330.0 4.468 4.468 1.964 -0.000 -0.000 0.000 3/28392 340.0 4.351 4.351 1.907 -0.000 -0.000 0.000 3/28392 350.0 4.241 4.241 1.853 -0.000 -0.000 0.000 3/28392 360.0 4.136 4.136 1.803 -0.000 -0.000 0.000 3/28392 370.0 4.036 4.036 1.755 -0.000 -0.000 0.000 3/28392 380.0 3.940 3.940 1.709 -0.000 -0.000 0.000 3/28392 390.0 3.849 3.849 1.666 -0.000 -0.000 0.000 3/28392 400.0 3.762 3.762 1.625 -0.000 -0.000 0.000 3/28392 410.0 3.679 3.679 1.586 -0.000 -0.000 0.000 3/28392 420.0 3.600 3.600 1.549 -0.000 -0.000 0.000 3/28392 430.0 3.523 3.523 1.514 -0.000 -0.000 0.000 3/28392 440.0 3.450 3.450 1.480 -0.000 -0.000 0.000 3/28392 450.0 3.380 3.380 1.447 -0.000 -0.000 0.000 3/28392 460.0 3.312 3.312 1.416 -0.000 -0.000 0.000 3/28392 470.0 3.248 3.248 1.387 -0.000 -0.000 0.000 3/28392 480.0 3.185 3.185 1.358 -0.000 -0.000 0.000 3/28392 490.0 3.125 3.125 1.331 -0.000 -0.000 0.000 3/28392 500.0 3.067 3.067 1.305 -0.000 -0.000 0.000 3/28392 510.0 3.011 3.011 1.280 -0.000 -0.000 0.000 3/28392 520.0 2.957 2.957 1.256 -0.000 -0.000 0.000 3/28392 530.0 2.905 2.905 1.232 -0.000 -0.000 0.000 3/28392 540.0 2.855 2.855 1.210 -0.000 -0.000 0.000 3/28392 550.0 2.807 2.807 1.188 -0.000 -0.000 0.000 3/28392 560.0 2.760 2.760 1.167 -0.000 -0.000 0.000 3/28392 570.0 2.714 2.714 1.147 -0.000 -0.000 0.000 3/28392 580.0 2.670 2.670 1.127 -0.000 -0.000 0.000 3/28392 590.0 2.628 2.628 1.109 -0.000 -0.000 0.000 3/28392 600.0 2.586 2.586 1.090 -0.000 -0.000 0.000 3/28392 610.0 2.546 2.546 1.073 -0.000 -0.000 0.000 3/28392 620.0 2.507 2.507 1.056 -0.000 -0.000 0.000 3/28392 630.0 2.470 2.470 1.039 -0.000 -0.000 0.000 3/28392 640.0 2.433 2.433 1.023 -0.000 -0.000 0.000 3/28392 650.0 2.398 2.398 1.008 -0.000 -0.000 0.000 3/28392 660.0 2.363 2.363 0.993 -0.000 -0.000 0.000 3/28392 670.0 2.329 2.329 0.978 -0.000 -0.000 0.000 3/28392 680.0 2.297 2.297 0.964 -0.000 -0.000 0.000 3/28392 690.0 2.265 2.265 0.950 -0.000 -0.000 0.000 3/28392 700.0 2.234 2.234 0.936 -0.000 -0.000 0.000 3/28392 710.0 2.204 2.204 0.923 -0.000 -0.000 0.000 3/28392 720.0 2.175 2.175 0.911 -0.000 -0.000 0.000 3/28392 730.0 2.146 2.146 0.898 -0.000 -0.000 0.000 3/28392 740.0 2.118 2.118 0.886 -0.000 -0.000 0.000 3/28392 750.0 2.091 2.091 0.875 -0.000 -0.000 0.000 3/28392 760.0 2.065 2.065 0.863 -0.000 -0.000 0.000 3/28392 770.0 2.039 2.039 0.852 -0.000 -0.000 0.000 3/28392 780.0 2.014 2.014 0.841 -0.000 -0.000 0.000 3/28392 790.0 1.989 1.989 0.831 -0.000 -0.000 0.000 3/28392 800.0 1.965 1.965 0.821 -0.000 -0.000 0.000 3/28392 810.0 1.942 1.942 0.811 -0.000 -0.000 0.000 3/28392 820.0 1.919 1.919 0.801 -0.000 -0.000 0.000 3/28392 830.0 1.897 1.897 0.791 -0.000 -0.000 0.000 3/28392 840.0 1.875 1.875 0.782 -0.000 -0.000 0.000 3/28392 850.0 1.854 1.854 0.773 -0.000 -0.000 0.000 3/28392 860.0 1.833 1.833 0.764 -0.000 -0.000 0.000 3/28392 870.0 1.812 1.812 0.755 -0.000 -0.000 0.000 3/28392 880.0 1.792 1.792 0.747 -0.000 -0.000 0.000 3/28392 890.0 1.773 1.773 0.738 -0.000 -0.000 0.000 3/28392 900.0 1.754 1.754 0.730 -0.000 -0.000 0.000 3/28392 910.0 1.735 1.735 0.722 -0.000 -0.000 0.000 3/28392 920.0 1.717 1.717 0.714 -0.000 -0.000 0.000 3/28392 930.0 1.699 1.699 0.707 -0.000 -0.000 0.000 3/28392 940.0 1.681 1.681 0.699 -0.000 -0.000 0.000 3/28392 950.0 1.664 1.664 0.692 -0.000 -0.000 0.000 3/28392 960.0 1.647 1.647 0.685 -0.000 -0.000 0.000 3/28392 970.0 1.631 1.631 0.678 -0.000 -0.000 0.000 3/28392 980.0 1.615 1.615 0.671 -0.000 -0.000 0.000 3/28392 990.0 1.599 1.599 0.664 -0.000 -0.000 0.000 3/28392 1000.0 1.583 1.583 0.658 -0.000 -0.000 0.000 3/28392 Thermal conductivity related properties were written into "kappa-m13134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:44:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|