----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:43:48]------------------------- 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: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.761602819999999 2.761602819999999 5.218468975000000 b 2.761602819999999 -2.761602819999999 5.218468975000000 c 2.761602819999999 2.761602819999999 -5.218468975000000 Atomic positions (fractional): *1 F 0.68732411757124 0.18732411757124 0.14765727072553 18.998 2 F 0.96033315315429 0.46033315315429 0.14765727072553 18.998 3 F 0.31267588242876 0.81267588242876 0.85234272927447 18.998 4 F 0.46033315315429 0.31267588242876 0.50000000000000 18.998 5 F 0.03966684684571 0.53966684684571 0.85234272927447 18.998 6 F 0.18732411757124 0.03966684684571 0.50000000000000 18.998 7 F 0.53966684684571 0.68732411757124 0.50000000000000 18.998 8 F 0.81267588242876 0.96033315315429 0.50000000000000 18.998 *9 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 10 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 *11 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 12 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.523205639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.523205639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.436937950000001 Atomic positions (fractional): *1 F 0.82382863536276 0.32382863536276 0.36349548220847 18.998 > 1 2 F 0.32382863536276 0.82382863536276 0.13650451779153 18.998 > 2 3 F 0.67617136463724 0.17617136463724 0.13650451779153 18.998 > 3 4 F 0.17617136463724 0.32382863536276 0.13650451779153 18.998 > 4 5 F 0.17617136463724 0.67617136463724 0.36349548220847 18.998 > 5 6 F 0.67617136463724 0.82382863536276 0.36349548220847 18.998 > 6 7 F 0.32382863536276 0.17617136463724 0.36349548220847 18.998 > 7 8 F 0.82382863536276 0.67617136463724 0.13650451779153 18.998 > 8 9 F 0.32382863536276 0.82382863536276 0.86349548220847 18.998 > 1 10 F 0.82382863536276 0.32382863536276 0.63650451779153 18.998 > 2 11 F 0.17617136463724 0.67617136463724 0.63650451779153 18.998 > 3 12 F 0.67617136463724 0.82382863536276 0.63650451779153 18.998 > 4 13 F 0.67617136463724 0.17617136463724 0.86349548220847 18.998 > 5 14 F 0.17617136463724 0.32382863536276 0.86349548220847 18.998 > 6 15 F 0.82382863536276 0.67617136463724 0.86349548220847 18.998 > 7 16 F 0.32382863536276 0.17617136463724 0.63650451779153 18.998 > 8 *17 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 9 18 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 10 19 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 9 20 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 10 *21 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 11 22 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 12 23 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 11 24 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.046411279999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.046411279999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.436937950000001 Atomic positions (fractional): *1 F 0.41191431768138 0.16191431768138 0.36349548220847 18.998 > 1 2 F 0.91191431768138 0.16191431768138 0.36349548220847 18.998 > 1 3 F 0.41191431768138 0.66191431768138 0.36349548220847 18.998 > 1 4 F 0.91191431768138 0.66191431768138 0.36349548220847 18.998 > 1 5 F 0.16191431768138 0.41191431768138 0.13650451779153 18.998 > 2 6 F 0.66191431768138 0.41191431768138 0.13650451779153 18.998 > 2 7 F 0.16191431768138 0.91191431768138 0.13650451779153 18.998 > 2 8 F 0.66191431768138 0.91191431768138 0.13650451779153 18.998 > 2 9 F 0.33808568231862 0.08808568231862 0.13650451779153 18.998 > 3 10 F 0.83808568231862 0.08808568231862 0.13650451779153 18.998 > 3 11 F 0.33808568231862 0.58808568231862 0.13650451779153 18.998 > 3 12 F 0.83808568231862 0.58808568231862 0.13650451779153 18.998 > 3 13 F 0.08808568231862 0.16191431768138 0.13650451779153 18.998 > 4 14 F 0.58808568231862 0.16191431768138 0.13650451779153 18.998 > 4 15 F 0.08808568231862 0.66191431768138 0.13650451779153 18.998 > 4 16 F 0.58808568231862 0.66191431768138 0.13650451779153 18.998 > 4 17 F 0.08808568231862 0.33808568231862 0.36349548220847 18.998 > 5 18 F 0.58808568231862 0.33808568231862 0.36349548220847 18.998 > 5 19 F 0.08808568231862 0.83808568231862 0.36349548220847 18.998 > 5 20 F 0.58808568231862 0.83808568231862 0.36349548220847 18.998 > 5 21 F 0.33808568231862 0.41191431768138 0.36349548220847 18.998 > 6 22 F 0.83808568231862 0.41191431768138 0.36349548220847 18.998 > 6 23 F 0.33808568231862 0.91191431768138 0.36349548220847 18.998 > 6 24 F 0.83808568231862 0.91191431768138 0.36349548220847 18.998 > 6 25 F 0.16191431768138 0.08808568231862 0.36349548220847 18.998 > 7 26 F 0.66191431768138 0.08808568231862 0.36349548220847 18.998 > 7 27 F 0.16191431768138 0.58808568231862 0.36349548220847 18.998 > 7 28 F 0.66191431768138 0.58808568231862 0.36349548220847 18.998 > 7 29 F 0.41191431768138 0.33808568231862 0.13650451779153 18.998 > 8 30 F 0.91191431768138 0.33808568231862 0.13650451779153 18.998 > 8 31 F 0.41191431768138 0.83808568231862 0.13650451779153 18.998 > 8 32 F 0.91191431768138 0.83808568231862 0.13650451779153 18.998 > 8 33 F 0.16191431768138 0.41191431768138 0.86349548220847 18.998 > 1 34 F 0.66191431768138 0.41191431768138 0.86349548220847 18.998 > 1 35 F 0.16191431768138 0.91191431768138 0.86349548220847 18.998 > 1 36 F 0.66191431768138 0.91191431768138 0.86349548220847 18.998 > 1 37 F 0.41191431768138 0.16191431768138 0.63650451779153 18.998 > 2 38 F 0.91191431768138 0.16191431768138 0.63650451779153 18.998 > 2 39 F 0.41191431768138 0.66191431768138 0.63650451779153 18.998 > 2 40 F 0.91191431768138 0.66191431768138 0.63650451779153 18.998 > 2 41 F 0.08808568231862 0.33808568231862 0.63650451779153 18.998 > 3 42 F 0.58808568231862 0.33808568231862 0.63650451779153 18.998 > 3 43 F 0.08808568231862 0.83808568231862 0.63650451779153 18.998 > 3 44 F 0.58808568231862 0.83808568231862 0.63650451779153 18.998 > 3 45 F 0.33808568231862 0.41191431768138 0.63650451779153 18.998 > 4 46 F 0.83808568231862 0.41191431768138 0.63650451779153 18.998 > 4 47 F 0.33808568231862 0.91191431768138 0.63650451779153 18.998 > 4 48 F 0.83808568231862 0.91191431768138 0.63650451779153 18.998 > 4 49 F 0.33808568231862 0.08808568231862 0.86349548220847 18.998 > 5 50 F 0.83808568231862 0.08808568231862 0.86349548220847 18.998 > 5 51 F 0.33808568231862 0.58808568231862 0.86349548220847 18.998 > 5 52 F 0.83808568231862 0.58808568231862 0.86349548220847 18.998 > 5 53 F 0.08808568231862 0.16191431768138 0.86349548220847 18.998 > 6 54 F 0.58808568231862 0.16191431768138 0.86349548220847 18.998 > 6 55 F 0.08808568231862 0.66191431768138 0.86349548220847 18.998 > 6 56 F 0.58808568231862 0.66191431768138 0.86349548220847 18.998 > 6 57 F 0.41191431768138 0.33808568231862 0.86349548220847 18.998 > 7 58 F 0.91191431768138 0.33808568231862 0.86349548220847 18.998 > 7 59 F 0.41191431768138 0.83808568231862 0.86349548220847 18.998 > 7 60 F 0.91191431768138 0.83808568231862 0.86349548220847 18.998 > 7 61 F 0.16191431768138 0.08808568231862 0.63650451779153 18.998 > 8 62 F 0.66191431768138 0.08808568231862 0.63650451779153 18.998 > 8 63 F 0.16191431768138 0.58808568231862 0.63650451779153 18.998 > 8 64 F 0.66191431768138 0.58808568231862 0.63650451779153 18.998 > 8 *65 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 9 66 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 9 67 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 9 68 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 9 69 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 10 70 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 10 71 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 10 72 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 10 73 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 9 74 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 9 75 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 9 76 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 9 77 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 10 78 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 10 79 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 10 80 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 10 *81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 11 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 11 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 11 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 11 85 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 12 86 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 12 87 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 12 88 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 12 89 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 11 90 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 11 91 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 11 92 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 11 93 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 12 94 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 12 95 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 12 96 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9176375 0.0000000 0.0000000 0.0000000 2.9176375 0.0000000 0.0000000 0.0000000 3.2571003 -------------------------- Born effective charges -------------------------- 1 F -1.0184226 -0.1479595 -0.4083148 -0.1479595 -1.0184226 -0.4083148 -0.3815090 -0.3815090 -1.2422302 2 F -1.0184226 -0.1479595 0.4083148 -0.1479595 -1.0184226 0.4083148 0.3815090 0.3815090 -1.2422302 3 F -1.0184226 -0.1479595 -0.4083148 -0.1479595 -1.0184226 -0.4083148 -0.3815090 -0.3815090 -1.2422302 4 F -1.0184226 0.1479595 -0.4083148 0.1479595 -1.0184226 0.4083148 -0.3815090 0.3815090 -1.2422302 5 F -1.0184226 -0.1479595 0.4083148 -0.1479595 -1.0184226 0.4083148 0.3815090 0.3815090 -1.2422302 6 F -1.0184226 0.1479595 0.4083148 0.1479595 -1.0184226 -0.4083148 0.3815090 -0.3815090 -1.2422302 7 F -1.0184226 0.1479595 -0.4083148 0.1479595 -1.0184226 0.4083148 -0.3815090 0.3815090 -1.2422302 8 F -1.0184226 0.1479595 0.4083148 0.1479595 -1.0184226 -0.4083148 0.3815090 -0.3815090 -1.2422302 9 Ca 2.6019118 -0.0000000 0.0000000 -0.0000000 2.6019118 0.0000000 0.0000000 0.0000000 2.6909648 10 Ca 2.6019118 -0.0000000 0.0000000 -0.0000000 2.6019118 0.0000000 0.0000000 0.0000000 2.6909648 11 Pd 1.4717787 0.7292570 0.0000000 0.7292570 1.4717787 0.0000000 0.0000000 0.0000000 2.2779562 12 Pd 1.4717787 -0.7292570 0.0000000 -0.7292570 1.4717787 0.0000000 0.0000000 0.0000000 2.2779562 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.314 Solver_block: 160 / 160 - Time: 0.193 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.515 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), 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 22:43:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:43:55]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.761602819999999 2.761602819999999 5.218468975000000 b 2.761602819999999 -2.761602819999999 5.218468975000000 c 2.761602819999999 2.761602819999999 -5.218468975000000 Atomic positions (fractional): 1 F 0.68732411757124 0.18732411757124 0.14765727072553 18.998 2 F 0.96033315315429 0.46033315315429 0.14765727072553 18.998 3 F 0.31267588242876 0.81267588242876 0.85234272927447 18.998 4 F 0.46033315315429 0.31267588242876 0.50000000000000 18.998 5 F 0.03966684684571 0.53966684684571 0.85234272927447 18.998 6 F 0.18732411757124 0.03966684684571 0.50000000000000 18.998 7 F 0.53966684684571 0.68732411757124 0.50000000000000 18.998 8 F 0.81267588242876 0.96033315315429 0.50000000000000 18.998 9 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 10 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 11 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 12 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.046411279999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.046411279999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.436937950000001 Atomic positions (fractional): 1 F 0.41191431768138 0.16191431768138 0.36349548220847 18.998 > 1 2 F 0.91191431768138 0.16191431768138 0.36349548220847 18.998 > 1 3 F 0.41191431768138 0.66191431768138 0.36349548220847 18.998 > 1 4 F 0.91191431768138 0.66191431768138 0.36349548220847 18.998 > 1 5 F 0.16191431768138 0.41191431768138 0.13650451779153 18.998 > 5 6 F 0.66191431768138 0.41191431768138 0.13650451779153 18.998 > 5 7 F 0.16191431768138 0.91191431768138 0.13650451779153 18.998 > 5 8 F 0.66191431768138 0.91191431768138 0.13650451779153 18.998 > 5 9 F 0.33808568231862 0.08808568231862 0.13650451779153 18.998 > 9 10 F 0.83808568231862 0.08808568231862 0.13650451779153 18.998 > 9 11 F 0.33808568231862 0.58808568231862 0.13650451779153 18.998 > 9 12 F 0.83808568231862 0.58808568231862 0.13650451779153 18.998 > 9 13 F 0.08808568231862 0.16191431768138 0.13650451779153 18.998 > 13 14 F 0.58808568231862 0.16191431768138 0.13650451779153 18.998 > 13 15 F 0.08808568231862 0.66191431768138 0.13650451779153 18.998 > 13 16 F 0.58808568231862 0.66191431768138 0.13650451779153 18.998 > 13 17 F 0.08808568231862 0.33808568231862 0.36349548220847 18.998 > 17 18 F 0.58808568231862 0.33808568231862 0.36349548220847 18.998 > 17 19 F 0.08808568231862 0.83808568231862 0.36349548220847 18.998 > 17 20 F 0.58808568231862 0.83808568231862 0.36349548220847 18.998 > 17 21 F 0.33808568231862 0.41191431768138 0.36349548220847 18.998 > 21 22 F 0.83808568231862 0.41191431768138 0.36349548220847 18.998 > 21 23 F 0.33808568231862 0.91191431768138 0.36349548220847 18.998 > 21 24 F 0.83808568231862 0.91191431768138 0.36349548220847 18.998 > 21 25 F 0.16191431768138 0.08808568231862 0.36349548220847 18.998 > 25 26 F 0.66191431768138 0.08808568231862 0.36349548220847 18.998 > 25 27 F 0.16191431768138 0.58808568231862 0.36349548220847 18.998 > 25 28 F 0.66191431768138 0.58808568231862 0.36349548220847 18.998 > 25 29 F 0.41191431768138 0.33808568231862 0.13650451779153 18.998 > 29 30 F 0.91191431768138 0.33808568231862 0.13650451779153 18.998 > 29 31 F 0.41191431768138 0.83808568231862 0.13650451779153 18.998 > 29 32 F 0.91191431768138 0.83808568231862 0.13650451779153 18.998 > 29 33 F 0.16191431768138 0.41191431768138 0.86349548220847 18.998 > 1 34 F 0.66191431768138 0.41191431768138 0.86349548220847 18.998 > 1 35 F 0.16191431768138 0.91191431768138 0.86349548220847 18.998 > 1 36 F 0.66191431768138 0.91191431768138 0.86349548220847 18.998 > 1 37 F 0.41191431768138 0.16191431768138 0.63650451779153 18.998 > 5 38 F 0.91191431768138 0.16191431768138 0.63650451779153 18.998 > 5 39 F 0.41191431768138 0.66191431768138 0.63650451779153 18.998 > 5 40 F 0.91191431768138 0.66191431768138 0.63650451779153 18.998 > 5 41 F 0.08808568231862 0.33808568231862 0.63650451779153 18.998 > 9 42 F 0.58808568231862 0.33808568231862 0.63650451779153 18.998 > 9 43 F 0.08808568231862 0.83808568231862 0.63650451779153 18.998 > 9 44 F 0.58808568231862 0.83808568231862 0.63650451779153 18.998 > 9 45 F 0.33808568231862 0.41191431768138 0.63650451779153 18.998 > 13 46 F 0.83808568231862 0.41191431768138 0.63650451779153 18.998 > 13 47 F 0.33808568231862 0.91191431768138 0.63650451779153 18.998 > 13 48 F 0.83808568231862 0.91191431768138 0.63650451779153 18.998 > 13 49 F 0.33808568231862 0.08808568231862 0.86349548220847 18.998 > 17 50 F 0.83808568231862 0.08808568231862 0.86349548220847 18.998 > 17 51 F 0.33808568231862 0.58808568231862 0.86349548220847 18.998 > 17 52 F 0.83808568231862 0.58808568231862 0.86349548220847 18.998 > 17 53 F 0.08808568231862 0.16191431768138 0.86349548220847 18.998 > 21 54 F 0.58808568231862 0.16191431768138 0.86349548220847 18.998 > 21 55 F 0.08808568231862 0.66191431768138 0.86349548220847 18.998 > 21 56 F 0.58808568231862 0.66191431768138 0.86349548220847 18.998 > 21 57 F 0.41191431768138 0.33808568231862 0.86349548220847 18.998 > 25 58 F 0.91191431768138 0.33808568231862 0.86349548220847 18.998 > 25 59 F 0.41191431768138 0.83808568231862 0.86349548220847 18.998 > 25 60 F 0.91191431768138 0.83808568231862 0.86349548220847 18.998 > 25 61 F 0.16191431768138 0.08808568231862 0.63650451779153 18.998 > 29 62 F 0.66191431768138 0.08808568231862 0.63650451779153 18.998 > 29 63 F 0.16191431768138 0.58808568231862 0.63650451779153 18.998 > 29 64 F 0.66191431768138 0.58808568231862 0.63650451779153 18.998 > 29 65 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 65 66 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 65 67 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 65 68 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 65 69 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 69 70 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 69 71 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 69 72 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 69 73 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 65 74 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 65 75 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 65 76 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 65 77 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 69 78 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 69 79 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 69 80 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 69 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 85 86 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 85 87 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 85 88 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 85 89 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 81 90 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 81 91 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 81 92 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 81 93 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 85 94 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 85 95 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 85 96 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9176375 0.0000000 0.0000000 0.0000000 2.9176375 0.0000000 0.0000000 0.0000000 3.2571003 -------------------------- Born effective charges -------------------------- 1 F -1.0184226 -0.1479595 -0.4083148 -0.1479595 -1.0184226 -0.4083148 -0.3815090 -0.3815090 -1.2422302 2 F -1.0184226 -0.1479595 0.4083148 -0.1479595 -1.0184226 0.4083148 0.3815090 0.3815090 -1.2422302 3 F -1.0184226 -0.1479595 -0.4083148 -0.1479595 -1.0184226 -0.4083148 -0.3815090 -0.3815090 -1.2422302 4 F -1.0184226 0.1479595 -0.4083148 0.1479595 -1.0184226 0.4083148 -0.3815090 0.3815090 -1.2422302 5 F -1.0184226 -0.1479595 0.4083148 -0.1479595 -1.0184226 0.4083148 0.3815090 0.3815090 -1.2422302 6 F -1.0184226 0.1479595 0.4083148 0.1479595 -1.0184226 -0.4083148 0.3815090 -0.3815090 -1.2422302 7 F -1.0184226 0.1479595 -0.4083148 0.1479595 -1.0184226 0.4083148 -0.3815090 0.3815090 -1.2422302 8 F -1.0184226 0.1479595 0.4083148 0.1479595 -1.0184226 -0.4083148 0.3815090 -0.3815090 -1.2422302 9 Ca 2.6019118 -0.0000000 0.0000000 -0.0000000 2.6019118 0.0000000 0.0000000 0.0000000 2.6909648 10 Ca 2.6019118 -0.0000000 0.0000000 -0.0000000 2.6019118 0.0000000 0.0000000 0.0000000 2.6909648 11 Pd 1.4717787 0.7292570 0.0000000 0.7292570 1.4717787 0.0000000 0.0000000 0.0000000 2.2779562 12 Pd 1.4717787 -0.7292570 0.0000000 -0.7292570 1.4717787 0.0000000 0.0000000 0.0000000 2.2779562 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyx) -0.00000001 (yyx) -0.00000001 (yxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 22:44:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:44:01]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.761602819999999 2.761602819999999 5.218468975000000 b 2.761602819999999 -2.761602819999999 5.218468975000000 c 2.761602819999999 2.761602819999999 -5.218468975000000 Atomic positions (fractional): 1 F 0.68732411757124 0.18732411757124 0.14765727072553 18.998 2 F 0.96033315315429 0.46033315315429 0.14765727072553 18.998 3 F 0.31267588242876 0.81267588242876 0.85234272927447 18.998 4 F 0.46033315315429 0.31267588242876 0.50000000000000 18.998 5 F 0.03966684684571 0.53966684684571 0.85234272927447 18.998 6 F 0.18732411757124 0.03966684684571 0.50000000000000 18.998 7 F 0.53966684684571 0.68732411757124 0.50000000000000 18.998 8 F 0.81267588242876 0.96033315315429 0.50000000000000 18.998 9 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 10 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 11 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 12 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.046411279999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.046411279999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.436937950000001 Atomic positions (fractional): 1 F 0.41191431768138 0.16191431768138 0.36349548220847 18.998 > 1 2 F 0.91191431768138 0.16191431768138 0.36349548220847 18.998 > 1 3 F 0.41191431768138 0.66191431768138 0.36349548220847 18.998 > 1 4 F 0.91191431768138 0.66191431768138 0.36349548220847 18.998 > 1 5 F 0.16191431768138 0.41191431768138 0.13650451779153 18.998 > 5 6 F 0.66191431768138 0.41191431768138 0.13650451779153 18.998 > 5 7 F 0.16191431768138 0.91191431768138 0.13650451779153 18.998 > 5 8 F 0.66191431768138 0.91191431768138 0.13650451779153 18.998 > 5 9 F 0.33808568231862 0.08808568231862 0.13650451779153 18.998 > 9 10 F 0.83808568231862 0.08808568231862 0.13650451779153 18.998 > 9 11 F 0.33808568231862 0.58808568231862 0.13650451779153 18.998 > 9 12 F 0.83808568231862 0.58808568231862 0.13650451779153 18.998 > 9 13 F 0.08808568231862 0.16191431768138 0.13650451779153 18.998 > 13 14 F 0.58808568231862 0.16191431768138 0.13650451779153 18.998 > 13 15 F 0.08808568231862 0.66191431768138 0.13650451779153 18.998 > 13 16 F 0.58808568231862 0.66191431768138 0.13650451779153 18.998 > 13 17 F 0.08808568231862 0.33808568231862 0.36349548220847 18.998 > 17 18 F 0.58808568231862 0.33808568231862 0.36349548220847 18.998 > 17 19 F 0.08808568231862 0.83808568231862 0.36349548220847 18.998 > 17 20 F 0.58808568231862 0.83808568231862 0.36349548220847 18.998 > 17 21 F 0.33808568231862 0.41191431768138 0.36349548220847 18.998 > 21 22 F 0.83808568231862 0.41191431768138 0.36349548220847 18.998 > 21 23 F 0.33808568231862 0.91191431768138 0.36349548220847 18.998 > 21 24 F 0.83808568231862 0.91191431768138 0.36349548220847 18.998 > 21 25 F 0.16191431768138 0.08808568231862 0.36349548220847 18.998 > 25 26 F 0.66191431768138 0.08808568231862 0.36349548220847 18.998 > 25 27 F 0.16191431768138 0.58808568231862 0.36349548220847 18.998 > 25 28 F 0.66191431768138 0.58808568231862 0.36349548220847 18.998 > 25 29 F 0.41191431768138 0.33808568231862 0.13650451779153 18.998 > 29 30 F 0.91191431768138 0.33808568231862 0.13650451779153 18.998 > 29 31 F 0.41191431768138 0.83808568231862 0.13650451779153 18.998 > 29 32 F 0.91191431768138 0.83808568231862 0.13650451779153 18.998 > 29 33 F 0.16191431768138 0.41191431768138 0.86349548220847 18.998 > 1 34 F 0.66191431768138 0.41191431768138 0.86349548220847 18.998 > 1 35 F 0.16191431768138 0.91191431768138 0.86349548220847 18.998 > 1 36 F 0.66191431768138 0.91191431768138 0.86349548220847 18.998 > 1 37 F 0.41191431768138 0.16191431768138 0.63650451779153 18.998 > 5 38 F 0.91191431768138 0.16191431768138 0.63650451779153 18.998 > 5 39 F 0.41191431768138 0.66191431768138 0.63650451779153 18.998 > 5 40 F 0.91191431768138 0.66191431768138 0.63650451779153 18.998 > 5 41 F 0.08808568231862 0.33808568231862 0.63650451779153 18.998 > 9 42 F 0.58808568231862 0.33808568231862 0.63650451779153 18.998 > 9 43 F 0.08808568231862 0.83808568231862 0.63650451779153 18.998 > 9 44 F 0.58808568231862 0.83808568231862 0.63650451779153 18.998 > 9 45 F 0.33808568231862 0.41191431768138 0.63650451779153 18.998 > 13 46 F 0.83808568231862 0.41191431768138 0.63650451779153 18.998 > 13 47 F 0.33808568231862 0.91191431768138 0.63650451779153 18.998 > 13 48 F 0.83808568231862 0.91191431768138 0.63650451779153 18.998 > 13 49 F 0.33808568231862 0.08808568231862 0.86349548220847 18.998 > 17 50 F 0.83808568231862 0.08808568231862 0.86349548220847 18.998 > 17 51 F 0.33808568231862 0.58808568231862 0.86349548220847 18.998 > 17 52 F 0.83808568231862 0.58808568231862 0.86349548220847 18.998 > 17 53 F 0.08808568231862 0.16191431768138 0.86349548220847 18.998 > 21 54 F 0.58808568231862 0.16191431768138 0.86349548220847 18.998 > 21 55 F 0.08808568231862 0.66191431768138 0.86349548220847 18.998 > 21 56 F 0.58808568231862 0.66191431768138 0.86349548220847 18.998 > 21 57 F 0.41191431768138 0.33808568231862 0.86349548220847 18.998 > 25 58 F 0.91191431768138 0.33808568231862 0.86349548220847 18.998 > 25 59 F 0.41191431768138 0.83808568231862 0.86349548220847 18.998 > 25 60 F 0.91191431768138 0.83808568231862 0.86349548220847 18.998 > 25 61 F 0.16191431768138 0.08808568231862 0.63650451779153 18.998 > 29 62 F 0.66191431768138 0.08808568231862 0.63650451779153 18.998 > 29 63 F 0.16191431768138 0.58808568231862 0.63650451779153 18.998 > 29 64 F 0.66191431768138 0.58808568231862 0.63650451779153 18.998 > 29 65 Ca 0.25000000000000 0.25000000000000 0.25000000000000 40.078 > 65 66 Ca 0.75000000000000 0.25000000000000 0.25000000000000 40.078 > 65 67 Ca 0.25000000000000 0.75000000000000 0.25000000000000 40.078 > 65 68 Ca 0.75000000000000 0.75000000000000 0.25000000000000 40.078 > 65 69 Ca 0.00000000000000 0.00000000000000 0.25000000000000 40.078 > 69 70 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 69 71 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 69 72 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 69 73 Ca 0.00000000000000 0.00000000000000 0.75000000000000 40.078 > 65 74 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 65 75 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 65 76 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 65 77 Ca 0.25000000000000 0.25000000000000 0.75000000000000 40.078 > 69 78 Ca 0.75000000000000 0.25000000000000 0.75000000000000 40.078 > 69 79 Ca 0.25000000000000 0.75000000000000 0.75000000000000 40.078 > 69 80 Ca 0.75000000000000 0.75000000000000 0.75000000000000 40.078 > 69 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 85 86 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 85 87 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 85 88 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 85 89 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 81 90 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 81 91 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 81 92 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 81 93 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 85 94 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 85 95 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 85 96 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9176375 0.0000000 0.0000000 0.0000000 2.9176375 0.0000000 0.0000000 0.0000000 3.2571003 -------------------------- Born effective charges -------------------------- 1 F -1.0184226 -0.1479595 -0.4083148 -0.1479595 -1.0184226 -0.4083148 -0.3815090 -0.3815090 -1.2422302 2 F -1.0184226 -0.1479595 0.4083148 -0.1479595 -1.0184226 0.4083148 0.3815090 0.3815090 -1.2422302 3 F -1.0184226 -0.1479595 -0.4083148 -0.1479595 -1.0184226 -0.4083148 -0.3815090 -0.3815090 -1.2422302 4 F -1.0184226 0.1479595 -0.4083148 0.1479595 -1.0184226 0.4083148 -0.3815090 0.3815090 -1.2422302 5 F -1.0184226 -0.1479595 0.4083148 -0.1479595 -1.0184226 0.4083148 0.3815090 0.3815090 -1.2422302 6 F -1.0184226 0.1479595 0.4083148 0.1479595 -1.0184226 -0.4083148 0.3815090 -0.3815090 -1.2422302 7 F -1.0184226 0.1479595 -0.4083148 0.1479595 -1.0184226 0.4083148 -0.3815090 0.3815090 -1.2422302 8 F -1.0184226 0.1479595 0.4083148 0.1479595 -1.0184226 -0.4083148 0.3815090 -0.3815090 -1.2422302 9 Ca 2.6019118 -0.0000000 0.0000000 -0.0000000 2.6019118 0.0000000 0.0000000 0.0000000 2.6909648 10 Ca 2.6019118 -0.0000000 0.0000000 -0.0000000 2.6019118 0.0000000 0.0000000 0.0000000 2.6909648 11 Pd 1.4717787 0.7292570 0.0000000 0.7292570 1.4717787 0.0000000 0.0000000 0.0000000 2.2779562 12 Pd 1.4717787 -0.7292570 0.0000000 -0.7292570 1.4717787 0.0000000 0.0000000 0.0000000 2.2779562 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyx) -0.00000001 (yyx) -0.00000001 (yxy) 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 ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 287, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.424 ( 0.000 0.000 0.000) 0.000 6.345 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.707 ( 0.000 0.000 0.000) 0.000 6.707 ( 0.000 0.000 0.000) 0.000 6.731 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 7.028 ( 0.000 0.000 0.000) 0.000 7.317 ( 0.000 0.000 0.000) 0.000 7.317 ( 0.000 0.000 0.000) 0.000 7.659 ( 0.000 0.000 0.000) 0.000 8.246 ( 0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 9.880 ( 0.000 0.000 0.000) 0.000 13.510 ( 0.000 0.000 0.000) 0.000 13.510 ( 0.000 0.000 0.000) 0.000 14.420 ( 0.000 0.000 0.000) 0.000 14.500 ( 0.000 0.000 0.000) 0.000 14.523 ( 0.000 0.000 0.000) 0.000 14.523 ( 0.000 0.000 0.000) 0.000 15.371 ( 0.000 0.000 0.000) 0.000 15.441 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 14.990 14.990 0.000) 21.199 0.816 ( 19.976 19.976 0.000) 28.250 1.428 ( 33.461 33.461 0.000) 47.321 3.160 ( 0.904 0.904 0.000) 1.279 3.547 ( -7.639 -7.639 0.000) 10.804 3.709 ( -5.048 -5.048 0.000) 7.139 4.150 ( 0.845 0.845 0.000) 1.195 4.187 ( 2.341 2.341 0.000) 3.311 4.454 ( 4.143 4.143 0.000) 5.859 4.778 ( -7.943 -7.943 0.000) 11.233 5.741 ( 3.239 3.239 0.000) 4.581 5.847 ( 12.575 12.575 0.000) 17.784 6.214 ( -8.954 -8.954 0.000) 12.663 6.250 ( -10.215 -10.215 0.000) 14.447 6.373 ( 2.299 2.299 0.000) 3.251 6.681 ( -2.312 -2.312 0.000) 3.269 6.716 ( 0.670 0.670 0.000) 0.948 6.963 ( 2.512 2.512 0.000) 3.553 6.980 ( -4.981 -4.981 0.000) 7.044 7.031 ( 4.979 4.979 0.000) 7.041 7.054 ( 5.549 5.549 0.000) 7.847 7.317 ( 0.550 0.550 0.000) 0.778 7.362 ( 5.016 5.016 0.000) 7.093 7.611 ( -2.200 -2.200 0.000) 3.111 8.277 ( 1.360 1.360 0.000) 1.924 9.057 ( -1.289 -1.289 0.000) 1.823 9.833 ( -2.684 -2.684 0.000) 3.796 10.623 ( -4.167 -4.167 0.000) 5.893 13.217 ( -11.412 -11.412 0.000) 16.139 13.576 ( 3.149 3.149 0.000) 4.453 14.454 ( 0.457 0.457 0.000) 0.647 14.518 ( -0.263 -0.263 0.000) 0.372 14.736 ( 10.002 10.002 0.000) 14.145 15.317 ( -2.926 -2.926 0.000) 4.137 15.405 ( -1.326 -1.326 0.000) 1.876 16.037 ( 1.322 1.322 0.000) 1.870 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 14.913 14.913 0.000) 21.090 1.597 ( 18.755 18.755 0.000) 26.523 2.620 ( 25.077 25.077 0.000) 35.464 3.196 ( 0.740 0.740 0.000) 1.046 3.253 ( -6.566 -6.566 0.000) 9.286 3.449 ( -7.189 -7.189 0.000) 10.166 4.119 ( -13.164 -13.164 0.000) 18.616 4.192 ( 1.076 1.076 0.000) 1.522 4.254 ( -0.161 -0.161 0.000) 0.228 4.982 ( 10.087 10.087 0.000) 14.265 5.627 ( -20.225 -20.225 0.000) 28.602 5.865 ( 2.432 2.432 0.000) 3.440 5.877 ( -7.074 -7.074 0.000) 10.005 6.288 ( 8.017 8.017 0.000) 11.337 6.585 ( -1.715 -1.715 0.000) 2.426 6.599 ( 8.766 8.766 0.000) 12.398 6.798 ( 4.095 4.095 0.000) 5.792 6.838 ( 0.136 0.136 0.000) 0.192 7.086 ( 3.220 3.220 0.000) 4.554 7.128 ( 0.298 0.298 0.000) 0.421 7.361 ( 9.878 9.878 0.000) 13.969 7.403 ( 3.010 3.010 0.000) 4.257 7.514 ( -1.914 -1.914 0.000) 2.707 7.627 ( 6.835 6.835 0.000) 9.667 8.335 ( 1.364 1.364 0.000) 1.928 8.972 ( -3.071 -3.071 0.000) 4.343 9.633 ( -7.398 -7.398 0.000) 10.463 10.374 ( -8.242 -8.242 0.000) 11.657 12.747 ( -11.048 -11.048 0.000) 15.624 13.739 ( 4.571 4.571 0.000) 6.464 14.473 ( 0.536 0.536 0.000) 0.758 14.501 ( -0.554 -0.554 0.000) 0.783 15.143 ( 9.418 9.418 0.000) 13.319 15.144 ( -5.326 -5.326 0.000) 7.533 15.357 ( -0.980 -0.980 0.000) 1.386 16.094 ( 1.265 1.265 0.000) 1.788 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 14.841 14.841 0.000) 20.988 2.308 ( 16.196 16.196 0.000) 22.905 3.036 ( -4.126 -4.126 0.000) 5.835 3.148 ( -5.158 -5.158 0.000) 7.295 3.222 ( 0.848 0.848 0.000) 1.199 3.446 ( 13.837 13.837 0.000) 19.569 3.584 ( -13.230 -13.230 0.000) 18.710 4.111 ( -6.937 -6.937 0.000) 9.810 4.212 ( -0.816 -0.816 0.000) 1.154 4.770 ( -19.658 -19.658 0.000) 27.801 5.369 ( 8.474 8.474 0.000) 11.985 5.654 ( -4.401 -4.401 0.000) 6.224 5.943 ( 1.657 1.657 0.000) 2.343 6.446 ( 0.757 0.757 0.000) 1.071 6.611 ( 3.522 3.522 0.000) 4.981 6.965 ( 7.834 7.834 0.000) 11.079 7.003 ( 3.933 3.933 0.000) 5.562 7.007 ( 7.657 7.657 0.000) 10.828 7.119 ( -0.486 -0.486 0.000) 0.688 7.201 ( 2.336 2.336 0.000) 3.304 7.469 ( -0.313 -0.313 0.000) 0.443 7.549 ( 4.760 4.760 0.000) 6.731 7.859 ( 4.295 4.295 0.000) 6.074 7.881 ( 16.104 16.104 0.000) 22.774 8.385 ( 1.192 1.192 0.000) 1.685 8.807 ( -5.068 -5.068 0.000) 7.167 9.253 ( -10.879 -10.879 0.000) 15.385 9.957 ( -12.515 -12.515 0.000) 17.699 12.371 ( -7.336 -7.336 0.000) 10.374 13.914 ( 3.791 3.791 0.000) 5.361 14.476 ( -0.640 -0.640 0.000) 0.904 14.496 ( 0.554 0.554 0.000) 0.784 14.922 ( -5.227 -5.227 0.000) 7.393 15.336 ( 0.016 0.016 0.000) 0.023 15.462 ( 6.242 6.242 0.000) 8.828 16.127 ( 0.338 0.338 0.000) 0.479 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 12.558 12.558 0.000) 17.760 2.818 ( 7.230 7.230 0.000) 10.225 2.925 ( -1.383 -1.383 0.000) 1.955 2.981 ( -2.308 -2.308 0.000) 3.264 3.066 ( -11.737 -11.737 0.000) 16.599 3.329 ( 5.710 5.710 0.000) 8.075 3.747 ( -9.999 -9.999 0.000) 14.141 3.828 ( 4.718 4.718 0.000) 6.672 3.977 ( -7.689 -7.689 0.000) 10.874 4.364 ( -1.598 -1.598 0.000) 2.260 5.516 ( -2.067 -2.067 0.000) 2.923 5.620 ( 3.457 3.457 0.000) 4.889 5.996 ( 0.793 0.793 0.000) 1.122 6.432 ( -0.680 -0.680 0.000) 0.962 6.833 ( 6.164 6.164 0.000) 8.717 7.072 ( -2.343 -2.343 0.000) 3.313 7.076 ( 0.526 0.526 0.000) 0.743 7.178 ( 2.767 2.767 0.000) 3.913 7.262 ( 0.604 0.604 0.000) 0.855 7.354 ( 7.295 7.295 0.000) 10.317 7.396 ( -2.140 -2.140 0.000) 3.026 7.816 ( 5.784 5.784 0.000) 8.179 7.946 ( 0.033 0.033 0.000) 0.047 8.426 ( 0.663 0.663 0.000) 0.938 8.596 ( -4.278 -4.278 0.000) 6.050 8.598 ( 18.099 18.099 0.000) 25.595 8.858 ( -6.737 -6.737 0.000) 9.528 9.374 ( -15.912 -15.912 0.000) 22.502 12.172 ( -2.514 -2.514 0.000) 3.555 14.023 ( 1.447 1.447 0.000) 2.046 14.456 ( -0.292 -0.292 0.000) 0.413 14.513 ( 0.242 0.242 0.000) 0.342 14.763 ( -2.217 -2.217 0.000) 3.136 15.348 ( 0.334 0.334 0.000) 0.472 15.634 ( 2.181 2.181 0.000) 3.085 16.128 ( -0.123 -0.123 0.000) 0.174 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 24.794 5.705) 25.442 1.264 ( 0.000 24.541 11.864) 27.258 2.147 ( 0.000 34.920 26.548) 43.866 3.182 ( -0.000 -6.032 0.353) 6.043 3.448 ( 0.000 -4.536 6.562) 7.978 3.621 ( -0.000 -6.709 -5.654) 8.774 4.154 ( -0.000 2.464 -3.027) 3.903 4.176 ( -0.000 4.206 -4.865) 6.431 4.620 ( 0.000 12.342 0.099) 12.342 4.931 ( -0.000 -3.958 -8.773) 9.624 5.237 ( -0.000 7.850 -12.445) 14.714 5.897 ( -0.000 -12.072 2.414) 12.311 6.093 ( -0.000 7.179 -4.925) 8.706 6.294 ( 0.000 -2.459 4.953) 5.530 6.594 ( 0.000 -0.907 11.258) 11.295 6.614 ( 0.000 -8.964 4.217) 9.907 6.751 ( -0.000 -7.120 -4.838) 8.608 6.770 ( -0.000 2.264 -10.542) 10.783 7.055 ( 0.000 -5.358 8.601) 10.134 7.090 ( 0.000 -3.335 13.589) 13.992 7.250 ( 0.000 7.844 8.674) 11.695 7.412 ( 0.000 0.899 12.047) 12.081 7.627 ( 0.000 11.806 3.257) 12.247 7.635 ( 0.000 -3.146 6.566) 7.281 8.241 ( -0.000 -0.344 -2.874) 2.894 8.954 ( -0.000 -4.295 -4.220) 6.021 9.763 ( -0.000 -3.814 -2.998) 4.851 10.195 ( -0.000 2.919 -29.842) 29.985 13.165 ( -0.000 -5.891 -11.479) 12.902 13.396 ( 0.000 -8.772 5.304) 10.251 14.482 ( -0.000 5.681 -8.572) 10.283 14.516 ( 0.000 -3.334 6.722) 7.504 14.849 ( 0.000 10.636 1.852) 10.796 15.298 ( 0.000 -3.641 1.596) 3.976 15.573 ( 0.000 5.064 3.537) 6.177 16.225 ( 0.000 -8.663 19.094) 20.967 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -0.583 24.682 5.356) 25.263 1.809 ( 7.229 22.570 5.705) 24.376 2.918 ( 9.620 23.007 12.133) 27.733 3.027 ( 2.492 -8.049 -4.292) 9.456 3.389 ( -3.659 -5.475 2.394) 7.007 3.406 ( -3.697 -1.697 2.763) 4.917 4.172 ( -2.010 1.539 -3.065) 3.975 4.260 ( -1.372 1.876 -2.141) 3.159 4.489 ( -23.887 3.479 0.694) 24.149 4.980 ( 2.448 8.551 -4.414) 9.929 5.387 ( -1.692 -13.298 -1.392) 13.477 5.746 ( 10.635 -0.533 2.660) 10.975 6.016 ( -11.900 -9.208 -6.818) 16.519 6.319 ( 3.669 2.888 0.913) 4.758 6.443 ( 1.739 0.562 -0.233) 1.843 6.532 ( 4.267 -4.881 -3.194) 7.227 6.660 ( 7.493 -4.904 10.165) 13.547 6.904 ( 2.188 3.162 -4.652) 6.036 7.021 ( 3.369 2.744 0.442) 4.368 7.228 ( 8.192 0.074 4.660) 9.425 7.435 ( -1.974 7.221 6.091) 9.651 7.477 ( 2.396 8.285 8.143) 11.862 7.573 ( -0.616 0.360 5.907) 5.950 7.881 ( 0.324 11.771 3.641) 12.326 8.244 ( 3.499 -3.014 -2.092) 5.070 8.857 ( 0.070 -5.915 -4.779) 7.604 9.605 ( -5.254 -7.078 -0.242) 8.818 10.115 ( -4.515 -5.750 -19.034) 20.390 12.888 ( -10.197 -10.129 7.754) 16.331 13.303 ( 8.566 -6.542 -7.593) 13.185 14.477 ( 3.523 -4.679 7.349) 9.398 14.634 ( -1.031 7.733 -9.611) 12.379 15.144 ( 2.880 13.071 -6.763) 14.996 15.187 ( -1.680 -3.572 1.806) 4.341 15.599 ( -7.540 5.444 8.242) 12.427 16.117 ( 2.027 -4.466 8.933) 10.191 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 1.466 22.631 5.801) 23.409 2.409 ( 10.689 17.420 2.034) 20.539 2.875 ( 2.972 -7.234 -7.756) 11.015 3.088 ( -4.616 -8.944 -7.188) 12.368 3.358 ( -2.051 4.699 8.433) 9.870 3.483 ( 2.154 4.134 8.379) 9.589 4.003 ( -9.782 -10.773 1.115) 14.594 4.111 ( -18.962 13.131 1.720) 23.129 4.280 ( -4.162 2.171 -0.480) 4.718 4.688 ( -14.035 -14.447 -2.835) 20.341 5.388 ( 5.030 4.752 -1.064) 7.001 5.615 ( -5.140 -7.268 -3.175) 9.451 5.992 ( 5.476 2.834 6.257) 8.785 6.372 ( 11.698 -8.937 -1.569) 14.805 6.587 ( 7.639 3.738 -2.459) 8.853 6.606 ( 1.246 -2.492 4.675) 5.442 6.790 ( 9.597 0.325 -0.286) 9.607 7.111 ( 3.345 9.749 -4.794) 11.367 7.161 ( 5.373 2.715 -4.309) 7.403 7.324 ( 1.582 -0.544 0.843) 1.873 7.490 ( -3.806 7.287 0.980) 8.279 7.661 ( -0.250 6.858 3.076) 7.520 7.863 ( 15.042 11.129 4.216) 19.180 8.088 ( -0.665 8.877 5.876) 10.666 8.264 ( 6.435 -4.579 -1.092) 7.973 8.714 ( -1.285 -6.543 -4.551) 8.073 9.276 ( -10.066 -9.497 3.448) 14.262 9.805 ( -9.904 -10.354 -11.311) 18.254 12.513 ( -8.090 -7.183 11.748) 15.970 13.373 ( 9.877 -6.159 -12.996) 17.446 14.452 ( 4.791 -6.212 8.513) 11.577 14.720 ( -4.625 6.072 -7.741) 10.871 15.086 ( -2.061 -0.183 4.273) 4.747 15.449 ( 1.248 7.248 -6.285) 9.674 15.563 ( -7.349 10.295 7.231) 14.569 16.077 ( 0.878 -3.429 0.393) 3.562 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( 1.862 15.731 2.683) 16.066 2.748 ( 6.109 -1.541 -6.114) 8.779 2.858 ( -0.022 -7.908 -8.871) 11.884 3.018 ( 8.327 10.147 1.621) 13.226 3.277 ( -11.283 -0.858 6.888) 13.247 3.397 ( -10.279 -1.234 10.263) 14.578 3.604 ( -1.684 -5.849 -0.497) 6.107 4.024 ( -15.073 3.503 -7.496) 17.195 4.226 ( -9.616 10.236 5.764) 15.181 4.361 ( -0.665 -2.186 0.358) 2.312 5.430 ( 1.629 -5.904 -0.895) 6.190 5.537 ( 4.084 -1.039 -2.748) 5.031 6.129 ( -0.970 5.339 4.199) 6.861 6.460 ( 9.352 -6.245 2.889) 11.611 6.546 ( 9.001 -11.201 2.397) 14.568 6.814 ( 7.245 2.522 1.253) 7.773 6.921 ( 4.390 -2.361 -2.932) 5.784 7.239 ( 0.499 1.993 -0.200) 2.064 7.277 ( -3.063 -0.603 -0.074) 3.122 7.398 ( 0.583 8.290 -3.744) 9.115 7.584 ( -1.745 6.259 -9.891) 11.834 7.746 ( -4.667 5.269 -4.589) 8.402 8.224 ( -0.515 5.815 10.275) 11.818 8.297 ( 6.340 -4.926 -3.330) 8.692 8.462 ( 19.030 7.505 -1.472) 20.509 8.618 ( 2.445 -0.225 -0.226) 2.465 8.876 ( -9.913 -7.930 6.508) 14.265 9.332 ( -13.829 -10.044 -4.778) 17.747 12.303 ( -2.970 -2.376 12.264) 12.841 13.428 ( 8.644 -7.164 -14.708) 18.503 14.425 ( 5.626 -6.542 8.529) 12.132 14.713 ( -5.484 4.594 -6.356) 9.570 15.085 ( -2.679 3.546 6.501) 7.875 15.465 ( -4.869 4.107 6.763) 9.291 15.738 ( -3.752 11.317 -3.392) 12.396 16.006 ( 0.051 -3.844 -6.844) 7.850 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -11.395 11.395 19.098) 24.988 0.952 ( -16.230 16.230 14.021) 26.896 1.772 ( -25.702 25.702 31.672) 48.211 3.242 ( -0.199 0.199 7.850) 7.855 3.529 ( 7.031 -7.031 -1.879) 10.119 3.660 ( 4.151 -4.151 -3.753) 6.967 4.095 ( -0.338 0.338 -6.117) 6.135 4.155 ( -2.996 2.996 -3.694) 5.621 4.455 ( -4.147 4.147 0.111) 5.866 4.742 ( 6.868 -6.868 -2.906) 10.138 5.449 ( -9.343 9.343 -21.855) 25.539 5.763 ( -11.366 11.366 -7.493) 17.735 6.314 ( 6.357 -6.357 5.238) 10.404 6.333 ( 11.929 -11.929 7.369) 18.409 6.372 ( 0.961 -0.961 4.703) 4.895 6.723 ( -0.509 0.509 0.959) 1.199 6.731 ( 1.100 -1.100 0.565) 1.655 6.868 ( -5.493 5.493 -1.734) 7.959 7.083 ( 3.363 -3.363 9.914) 10.996 7.166 ( -4.094 4.094 8.127) 9.978 7.363 ( -4.135 4.135 0.253) 5.853 7.367 ( -0.242 0.242 5.030) 5.042 7.461 ( 11.322 -11.322 28.354) 32.562 7.675 ( 1.206 -1.206 6.569) 6.787 8.250 ( -1.632 1.632 -2.856) 3.671 9.020 ( 1.333 -1.333 -3.881) 4.314 9.793 ( 2.314 -2.314 -4.147) 5.282 10.089 ( -8.813 8.813 -38.369) 40.342 13.313 ( 6.436 -6.436 -2.347) 9.400 13.356 ( -2.129 2.129 -19.014) 19.251 14.444 ( 3.066 -3.066 3.836) 5.790 14.643 ( -6.631 6.631 -3.396) 9.973 14.722 ( -0.762 0.762 17.424) 17.457 15.306 ( 2.591 -2.591 -0.849) 3.761 15.490 ( -0.244 0.244 4.857) 4.870 16.365 ( 8.983 -8.983 22.599) 25.925 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 0.000 19.748 4.473) 20.248 2.391 ( 0.000 19.934 11.682) 23.105 2.624 ( -0.000 -14.814 -6.332) 16.110 2.986 ( -0.000 -15.084 -12.237) 19.423 3.485 ( 0.000 10.310 9.377) 13.936 3.626 ( 0.000 -0.705 4.957) 5.007 4.209 ( 0.000 1.475 0.981) 1.772 4.265 ( -0.000 1.481 -3.216) 3.540 4.932 ( 0.000 6.238 2.349) 6.666 5.171 ( -0.000 3.272 -11.698) 12.147 5.248 ( 0.000 12.335 3.859) 12.925 5.567 ( 0.000 -7.058 9.611) 11.924 5.831 ( -0.000 -12.003 -2.638) 12.290 6.022 ( -0.000 -11.880 -8.942) 14.869 6.383 ( 0.000 -0.652 8.469) 8.494 6.523 ( -0.000 4.698 -9.059) 10.205 6.677 ( 0.000 -5.348 7.914) 9.552 6.702 ( -0.000 4.220 -6.898) 8.086 7.199 ( 0.000 -1.338 5.692) 5.847 7.208 ( 0.000 3.061 0.618) 3.122 7.701 ( 0.000 6.035 2.530) 6.544 7.705 ( 0.000 -2.345 8.428) 8.748 7.765 ( 0.000 8.213 4.998) 9.614 8.030 ( -0.000 -6.231 -5.674) 8.428 8.203 ( 0.000 11.034 7.288) 13.223 8.571 ( -0.000 -8.413 -9.280) 12.526 9.591 ( 0.000 -3.621 5.434) 6.530 9.756 ( -0.000 -1.460 -14.186) 14.261 12.926 ( -0.000 2.206 -1.376) 2.600 13.042 ( -0.000 -10.003 1.832) 10.169 14.492 ( 0.000 -5.821 9.692) 11.306 14.564 ( -0.000 7.794 -12.357) 14.610 15.180 ( 0.000 -6.198 6.688) 9.119 15.186 ( -0.000 9.212 -9.026) 12.896 15.960 ( 0.000 9.396 3.115) 9.899 16.125 ( 0.000 -8.431 5.362) 9.991 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 3.336 -13.485 -9.954) 17.089 2.568 ( 3.754 4.353 -2.738) 6.367 2.680 ( -0.614 -2.391 -10.371) 10.660 2.777 ( 0.424 16.636 6.511) 17.869 3.589 ( -0.026 -0.956 3.041) 3.188 3.633 ( 0.145 1.660 1.462) 2.217 4.084 ( -7.907 -8.458 6.323) 13.193 4.256 ( 0.010 0.201 -2.419) 2.427 4.716 ( -15.992 -10.583 0.656) 19.188 4.977 ( -15.970 10.647 -2.440) 19.348 5.306 ( 1.760 -11.970 0.116) 12.099 5.405 ( -3.452 0.810 5.009) 6.137 5.945 ( 11.419 -3.399 3.145) 12.323 6.118 ( 8.709 8.051 4.384) 12.645 6.423 ( 3.867 0.071 -0.418) 3.890 6.607 ( 0.713 3.161 -11.030) 11.496 6.664 ( 5.896 -1.105 5.124) 7.890 6.929 ( 8.010 9.144 -9.653) 15.523 7.210 ( 1.233 0.873 0.977) 1.799 7.300 ( 0.543 4.129 -3.297) 5.312 7.658 ( -1.641 0.131 1.350) 2.130 7.792 ( -3.154 2.722 -4.954) 6.473 7.940 ( 6.583 -0.065 2.041) 6.893 7.965 ( 4.305 0.396 -0.062) 4.323 8.396 ( 1.060 -1.368 -1.420) 2.239 8.412 ( 0.868 1.246 -0.870) 1.750 9.443 ( -5.506 -5.132 12.445) 14.544 9.642 ( -5.895 -3.663 -6.153) 9.275 12.780 ( -4.959 -6.096 13.140) 15.311 13.021 ( 3.044 0.133 -1.272) 3.302 14.411 ( 1.727 -4.439 6.417) 7.992 14.711 ( 0.194 5.219 -9.345) 10.705 15.092 ( 1.765 -2.706 2.304) 3.968 15.375 ( 1.099 7.694 -12.423) 14.654 15.937 ( -2.702 -6.784 2.216) 7.631 16.124 ( -4.431 10.634 0.623) 11.537 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 7.876 -11.500 -15.188) 20.614 2.341 ( 4.070 -13.600 -14.735) 20.461 2.998 ( -0.029 13.333 1.415) 13.408 3.101 ( 2.235 11.221 1.488) 11.538 3.551 ( -6.634 -1.952 -0.098) 6.916 3.578 ( 0.247 -1.592 3.923) 4.241 3.725 ( -4.149 -7.452 4.344) 9.572 4.243 ( -7.681 2.524 -4.185) 9.104 4.300 ( -4.889 -2.881 -1.569) 5.887 4.869 ( -12.883 9.094 -1.165) 15.813 5.241 ( 8.512 -6.562 3.119) 11.192 5.318 ( -1.583 -3.286 7.320) 8.178 6.086 ( 8.118 -3.731 8.266) 12.171 6.300 ( 6.237 -2.888 4.015) 7.960 6.461 ( -3.085 3.192 0.892) 4.528 6.684 ( 1.920 1.453 -9.584) 9.882 6.816 ( 5.189 0.018 1.827) 5.502 7.244 ( 1.093 2.651 -5.008) 5.771 7.320 ( 4.436 8.139 -3.018) 9.748 7.351 ( -0.872 4.431 -9.590) 10.600 7.600 ( -6.938 -0.695 -8.901) 11.307 7.749 ( 0.305 -0.537 -5.147) 5.184 7.914 ( 4.128 -7.627 -8.217) 11.946 8.222 ( 10.751 1.506 2.127) 11.062 8.346 ( 4.797 -5.260 -9.745) 12.069 8.563 ( -0.132 6.429 9.467) 11.445 9.214 ( -6.015 -3.369 18.858) 20.078 9.424 ( -8.469 -0.651 1.476) 8.621 12.619 ( -1.893 -2.406 19.091) 19.335 13.060 ( 2.152 -1.416 -2.619) 3.674 14.375 ( 0.999 -1.900 3.406) 4.026 14.756 ( 0.336 -0.219 -0.013) 0.401 15.152 ( 0.626 3.587 -2.550) 4.445 15.536 ( 4.024 3.816 -13.113) 14.237 15.735 ( -4.065 -6.032 -3.647) 8.137 16.214 ( -9.400 11.849 -0.249) 15.127 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -19.180 4.773 10.823) 22.535 1.995 ( -19.855 2.552 13.512) 24.152 2.944 ( 13.646 2.575 -1.378) 13.955 3.202 ( 0.519 1.054 2.941) 3.167 3.310 ( -4.571 3.479 7.121) 9.149 3.587 ( -2.191 -3.471 7.434) 8.492 4.045 ( -7.382 -6.600 -9.536) 13.747 4.229 ( -2.092 1.658 -1.147) 2.905 4.514 ( -4.000 -17.786 1.913) 18.330 4.945 ( -8.589 -0.218 0.830) 8.632 5.232 ( -1.038 6.940 -11.826) 13.751 5.764 ( 6.667 -17.157 -11.437) 21.671 5.910 ( 5.712 11.791 5.268) 14.121 6.350 ( -2.865 0.572 -4.207) 5.122 6.458 ( -0.206 2.402 2.576) 3.528 6.488 ( 10.826 1.868 2.821) 11.342 6.732 ( 0.306 5.893 -2.485) 6.403 6.925 ( 7.443 9.554 9.009) 15.094 7.129 ( -0.393 -1.329 7.855) 7.977 7.318 ( 4.431 2.509 5.030) 7.158 7.557 ( -5.441 -2.713 5.826) 8.421 7.617 ( -7.642 1.845 5.859) 9.804 7.727 ( -0.449 -2.262 10.075) 10.335 8.006 ( -9.087 3.479 8.758) 13.092 8.182 ( 2.655 5.021 -4.008) 6.951 8.729 ( 6.804 0.466 -8.170) 10.643 9.593 ( 2.701 -5.261 -1.036) 6.003 9.707 ( -1.539 -3.984 -21.591) 22.009 12.912 ( 1.137 1.164 -7.546) 7.720 13.152 ( 4.481 -5.656 -7.048) 10.087 14.436 ( -3.926 -0.302 -5.058) 6.411 14.668 ( 4.424 6.221 5.848) 9.616 15.054 ( -5.091 3.194 -0.845) 6.069 15.279 ( 3.683 -1.742 8.343) 9.285 15.740 ( -7.001 -4.470 5.582) 10.008 16.279 ( 9.103 -2.926 6.893) 11.787 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -11.399 11.399 18.364) 24.437 1.812 ( -13.765 13.765 11.856) 22.793 3.121 ( -9.368 9.368 17.235) 21.738 3.258 ( 4.893 -4.893 -0.125) 6.921 3.306 ( -1.308 1.308 3.765) 4.194 3.465 ( 3.326 -3.326 4.876) 6.774 3.855 ( 2.504 -2.504 -12.368) 12.865 4.236 ( -2.537 2.537 -1.052) 3.739 4.296 ( 6.806 -6.806 2.572) 9.963 4.851 ( -4.566 4.566 -0.376) 6.468 5.336 ( -6.103 6.103 -17.372) 19.398 5.609 ( 13.275 -13.275 -7.418) 20.187 6.187 ( -5.587 5.587 1.533) 8.049 6.199 ( 0.690 -0.690 -2.039) 2.260 6.504 ( -1.503 1.503 4.503) 4.980 6.613 ( 3.655 -3.655 -0.486) 5.191 6.799 ( -2.599 2.599 0.243) 3.684 7.162 ( 1.970 -1.970 10.219) 10.592 7.170 ( -2.810 2.810 11.000) 11.696 7.363 ( 3.137 -3.137 6.415) 7.799 7.448 ( 2.148 -2.148 1.907) 3.587 7.551 ( -6.849 6.849 6.483) 11.656 7.656 ( -0.947 0.947 10.146) 10.234 7.974 ( -5.368 5.368 13.314) 15.326 8.278 ( -3.070 3.070 -3.355) 5.487 8.822 ( 3.011 -3.011 -7.347) 8.492 9.551 ( 5.207 -5.207 -4.335) 8.544 9.622 ( 0.521 -0.521 -25.662) 25.672 13.007 ( -1.293 1.293 -23.511) 23.582 13.052 ( 5.295 -5.295 2.601) 7.927 14.396 ( 0.236 -0.236 -0.732) 0.804 14.787 ( -4.775 4.775 -7.026) 9.745 15.176 ( -2.796 2.796 20.597) 20.973 15.187 ( 2.980 -2.980 1.557) 4.493 15.599 ( 1.054 -1.054 6.544) 6.711 16.346 ( 7.242 -7.242 7.030) 12.423 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -0.000 -19.610 -10.055) 22.037 1.980 ( -0.000 -20.752 -14.813) 25.496 2.917 ( 0.000 14.199 2.283) 14.382 3.160 ( -0.000 -14.015 -16.187) 21.411 3.301 ( 0.000 7.953 4.970) 9.378 3.622 ( -0.000 -0.849 -7.743) 7.789 4.148 ( 0.000 -4.305 3.440) 5.510 4.170 ( 0.000 -7.326 6.691) 9.922 4.803 ( 0.000 -4.011 2.980) 4.996 4.908 ( -0.000 -15.109 -1.394) 15.173 5.112 ( 0.000 -6.457 13.664) 15.113 5.766 ( -0.000 10.343 -6.166) 12.042 6.011 ( 0.000 2.818 7.835) 8.326 6.324 ( 0.000 14.278 5.651) 15.355 6.418 ( -0.000 4.113 -9.177) 10.057 6.473 ( 0.000 1.837 5.589) 5.883 6.669 ( 0.000 0.531 2.400) 2.458 6.795 ( -0.000 5.899 -11.848) 13.235 7.167 ( -0.000 -0.687 -4.199) 4.255 7.268 ( -0.000 6.081 -12.468) 13.872 7.571 ( -0.000 -7.673 -7.048) 10.418 7.613 ( -0.000 -5.650 -3.593) 6.695 7.761 ( -0.000 2.988 -11.531) 11.912 7.970 ( -0.000 -11.773 -7.814) 14.130 8.125 ( 0.000 3.154 5.689) 6.505 8.723 ( 0.000 6.636 8.208) 10.555 9.648 ( 0.000 2.086 1.050) 2.336 9.749 ( 0.000 -2.571 21.630) 21.782 12.897 ( 0.000 -0.557 9.059) 9.076 13.218 ( 0.000 6.052 7.089) 9.321 14.442 ( 0.000 -2.879 5.058) 5.820 14.596 ( -0.000 3.688 -8.788) 9.530 15.021 ( -0.000 -6.330 1.632) 6.537 15.298 ( -0.000 5.050 -7.660) 9.175 15.787 ( -0.000 -7.798 -3.757) 8.656 16.309 ( -0.000 10.035 -9.150) 13.580 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 6.116 -14.943 -18.455) 24.521 1.610 ( 5.429 -17.804 -17.514) 25.558 2.868 ( 11.449 -20.280 -29.552) 37.625 3.216 ( 2.552 12.186 -0.368) 12.456 3.439 ( -6.167 4.678 3.596) 8.535 3.554 ( -4.134 0.472 -6.104) 7.387 3.931 ( -4.491 -3.334 13.039) 14.188 4.150 ( 5.460 -5.451 4.823) 9.099 4.485 ( -11.363 -0.027 -0.459) 11.372 4.760 ( 3.135 -8.000 -0.286) 8.597 5.172 ( 10.338 -4.122 17.670) 20.883 5.783 ( -1.302 -6.566 12.716) 14.370 6.104 ( -0.701 13.095 -4.253) 13.786 6.321 ( -10.105 1.740 2.820) 10.634 6.471 ( 1.223 1.051 -8.012) 8.173 6.670 ( -1.557 6.064 -0.264) 6.266 6.752 ( 2.601 1.041 -0.331) 2.821 7.027 ( 9.929 2.061 -12.140) 15.818 7.188 ( -1.581 6.188 -10.000) 11.866 7.424 ( 3.615 -4.086 -8.258) 9.897 7.443 ( -1.767 2.123 -6.374) 6.947 7.500 ( -1.975 -3.459 -6.903) 7.970 7.705 ( -5.083 0.249 -11.391) 12.476 7.878 ( 4.170 -2.874 -12.444) 13.435 8.202 ( 3.836 -0.673 4.929) 6.282 8.847 ( 0.266 4.721 7.608) 8.957 9.629 ( -0.323 -6.299 26.750) 27.484 9.642 ( -3.379 1.962 5.883) 7.063 12.942 ( 3.422 1.637 16.896) 17.317 13.173 ( -5.089 -2.827 12.741) 14.008 14.444 ( -4.011 5.018 -3.839) 7.484 14.678 ( 5.161 -2.883 1.332) 6.060 15.041 ( 6.495 3.026 -12.769) 14.642 15.312 ( -5.250 -0.464 -6.206) 8.142 15.630 ( -1.449 -3.829 -4.931) 6.409 16.478 ( -5.395 10.772 -11.210) 16.456 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 19.406 4.327 -5.121) 20.532 2.393 ( 19.406 0.847 -10.696) 22.175 2.659 ( -14.278 3.428 5.619) 15.723 2.966 ( -14.672 -1.820 11.333) 18.628 3.515 ( 7.780 2.353 -8.667) 11.882 3.619 ( 0.770 -0.772 -4.539) 4.668 4.166 ( 2.160 -3.992 -0.052) 4.539 4.237 ( -0.133 -3.311 2.777) 4.324 4.685 ( 12.960 -21.210 -2.451) 24.977 4.956 ( -8.998 -14.113 -1.086) 16.773 5.284 ( 6.177 3.616 0.327) 7.165 5.601 ( -11.582 -6.941 10.989) 17.409 5.892 ( 5.744 14.561 -6.660) 17.011 6.190 ( -13.065 9.314 2.923) 16.309 6.423 ( 0.310 3.940 -5.915) 7.114 6.524 ( 4.984 1.126 7.766) 9.296 6.737 ( -2.708 5.936 -5.812) 8.738 6.804 ( 0.255 7.993 5.147) 9.510 7.170 ( 2.914 -0.403 -4.976) 5.781 7.267 ( -0.823 2.878 0.628) 3.058 7.650 ( 2.428 -3.647 -5.853) 7.311 7.709 ( 2.778 -1.184 -0.570) 3.073 7.808 ( 7.776 5.020 -8.548) 12.599 8.081 ( -5.493 4.833 5.395) 9.090 8.216 ( 9.535 1.463 -8.501) 12.858 8.578 ( -8.213 0.576 9.096) 12.269 9.531 ( -3.643 -5.902 -5.412) 8.797 9.701 ( -1.883 -5.397 14.218) 15.324 12.882 ( -2.901 -3.984 -7.000) 8.560 13.047 ( -4.018 0.449 7.806) 8.791 14.526 ( -4.021 2.521 -6.723) 8.229 14.578 ( 4.648 1.835 7.973) 9.410 15.182 ( -5.219 0.298 -6.778) 8.560 15.205 ( 8.572 1.865 9.109) 12.646 15.902 ( 8.717 -5.407 -5.927) 11.847 16.110 ( -7.579 -1.720 -2.187) 8.073 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( -12.106 6.620 6.718) 15.346 2.631 ( -13.884 2.043 10.721) 17.660 2.691 ( 16.289 1.634 -3.748) 16.794 2.827 ( 14.592 5.615 0.011) 15.635 3.559 ( 0.459 -3.651 -5.713) 6.795 3.620 ( -0.595 -1.556 1.135) 2.016 3.885 ( -8.718 -12.115 -9.903) 17.912 4.184 ( 3.803 -10.185 7.190) 13.035 4.412 ( -8.456 -10.329 2.659) 13.611 4.586 ( 15.566 -17.257 -3.713) 23.535 5.383 ( -7.703 1.969 1.763) 8.144 5.408 ( -1.647 4.239 -2.385) 5.136 6.196 ( -7.150 11.062 -1.619) 13.271 6.233 ( 6.102 4.801 -7.349) 10.691 6.523 ( -5.334 5.909 -0.636) 7.986 6.642 ( 2.855 3.810 6.308) 7.903 6.819 ( -1.013 7.934 -5.073) 9.471 7.098 ( 9.186 7.602 11.184) 16.348 7.238 ( 1.409 1.268 -1.156) 2.220 7.291 ( 2.058 -1.562 3.922) 4.697 7.604 ( 0.149 -3.979 0.046) 3.982 7.720 ( 3.046 -3.588 5.722) 7.409 8.077 ( -7.681 7.121 5.203) 11.696 8.138 ( 6.534 11.993 -3.818) 14.181 8.416 ( 7.500 1.143 -9.600) 12.236 8.458 ( -5.872 3.556 8.580) 10.988 9.287 ( -3.697 -9.708 -12.565) 16.303 9.472 ( -3.627 -10.779 6.161) 12.934 12.687 ( -4.269 -3.988 -18.137) 19.055 13.065 ( 0.411 1.359 12.052) 12.135 14.468 ( -6.864 3.947 -6.456) 10.216 14.703 ( 5.240 -1.127 3.520) 6.412 15.135 ( -1.921 2.407 -3.141) 4.399 15.418 ( 7.274 3.284 12.054) 14.457 15.860 ( -3.974 -4.810 -1.857) 6.510 16.000 ( 7.359 -7.549 0.470) 10.553 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -9.827 9.827 14.517) 20.097 2.478 ( -9.626 9.626 7.430) 15.509 2.923 ( 6.929 -6.929 -2.934) 10.229 3.147 ( 1.545 -1.545 1.852) 2.865 3.436 ( 2.274 -2.274 0.627) 3.277 3.530 ( 2.761 -2.761 -11.387) 12.038 3.689 ( 1.778 -1.778 -2.419) 3.489 4.002 ( 11.303 -11.303 4.806) 16.692 4.296 ( -0.903 0.903 3.727) 3.939 4.579 ( 13.515 -13.515 -3.048) 19.355 5.326 ( -4.147 4.147 -1.870) 6.155 5.430 ( -5.820 5.820 -1.461) 8.359 6.234 ( -5.677 5.677 -4.735) 9.321 6.385 ( 1.388 -1.388 -2.392) 3.094 6.474 ( -8.370 8.370 -4.770) 12.762 6.741 ( -3.570 3.570 5.568) 7.516 6.899 ( -2.989 2.989 -3.295) 5.360 7.269 ( -0.310 0.310 0.115) 0.454 7.270 ( 2.420 -2.420 3.820) 5.129 7.382 ( 4.944 -4.944 12.699) 14.496 7.467 ( 1.641 -1.641 5.379) 5.858 7.726 ( 2.677 -2.677 5.725) 6.864 8.056 ( -8.834 8.834 5.532) 13.663 8.405 ( -2.455 2.455 7.185) 7.980 8.427 ( -6.408 6.408 0.620) 9.084 8.555 ( 0.932 -0.932 -5.329) 5.490 9.107 ( 3.961 -3.961 -18.123) 18.969 9.261 ( 6.336 -6.336 -0.141) 8.962 12.601 ( -0.181 0.181 -20.724) 20.726 13.083 ( -0.317 0.317 12.823) 12.830 14.435 ( -4.919 4.919 -4.704) 8.398 14.740 ( 2.252 -2.252 -1.943) 3.731 15.155 ( -0.495 0.495 -0.801) 1.064 15.614 ( 2.314 -2.314 1.199) 3.486 15.670 ( -3.078 3.078 16.993) 17.541 16.007 ( 10.742 -10.742 -3.484) 15.586 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -0.000 -17.981 -17.890) 25.365 0.794 ( -0.000 -20.912 -19.127) 28.340 1.463 ( -0.000 -30.777 -41.051) 51.307 3.236 ( -0.000 0.534 -8.259) 8.276 3.604 ( 0.000 9.129 1.481) 9.248 3.713 ( 0.000 2.193 5.264) 5.703 4.107 ( 0.000 -1.941 4.576) 4.970 4.109 ( 0.000 -2.302 5.435) 5.903 4.390 ( -0.000 -10.011 -0.673) 10.034 5.027 ( 0.000 4.262 12.769) 13.461 5.104 ( 0.000 -4.846 10.622) 11.675 5.677 ( 0.000 -19.416 10.342) 21.999 6.339 ( -0.000 17.242 -6.656) 18.482 6.354 ( -0.000 3.038 -5.078) 5.917 6.611 ( -0.000 0.647 -13.138) 13.154 6.708 ( -0.000 1.278 -1.158) 1.724 6.731 ( 0.000 -2.359 8.264) 8.594 6.755 ( -0.000 -2.831 0.230) 2.841 7.117 ( -0.000 -3.859 -8.010) 8.891 7.124 ( -0.000 -4.111 -8.393) 9.346 7.250 ( -0.000 9.782 -5.013) 10.992 7.418 ( -0.000 -6.067 -2.270) 6.478 7.661 ( -0.000 29.870 -33.917) 45.195 7.689 ( -0.000 1.981 -5.726) 6.059 8.228 ( 0.000 -1.181 3.245) 3.453 9.022 ( 0.000 2.359 3.881) 4.541 9.816 ( 0.000 1.595 4.515) 4.789 9.939 ( 0.000 -27.640 42.343) 50.566 13.268 ( 0.000 3.951 15.779) 16.266 13.434 ( 0.000 -5.854 13.789) 14.980 14.519 ( -0.000 10.263 -12.792) 16.400 14.533 ( -0.000 -1.944 -0.754) 2.085 14.716 ( -0.000 -2.175 -13.114) 13.293 15.343 ( 0.000 0.609 0.929) 1.110 15.491 ( -0.000 -2.951 -2.245) 3.708 16.498 ( -0.000 20.874 -25.529) 32.977 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 22.792 2.064 -11.103) 25.437 1.354 ( 22.177 10.583 -8.738) 26.080 2.354 ( 30.114 17.951 -21.693) 41.227 3.201 ( -6.018 1.792 -1.188) 6.390 3.400 ( -3.199 -4.885 -4.961) 7.662 3.554 ( -6.584 -5.769 4.055) 9.648 4.123 ( 2.332 -2.065 6.300) 7.028 4.216 ( 2.767 2.358 2.224) 4.262 4.474 ( -0.896 -16.172 -0.455) 16.203 4.788 ( 8.491 2.638 2.920) 9.358 5.517 ( 0.273 12.208 16.516) 20.540 5.945 ( -16.629 1.761 -9.148) 19.060 6.028 ( 8.372 -3.768 11.201) 14.483 6.280 ( -1.500 -10.220 -5.383) 11.648 6.386 ( 1.411 1.628 -3.165) 3.829 6.663 ( -4.441 -0.643 -0.825) 4.562 6.759 ( -0.275 1.361 0.745) 1.576 6.899 ( -3.553 5.601 -4.698) 8.128 6.993 ( -1.243 0.973 -4.558) 4.824 7.268 ( -2.581 9.681 -8.502) 13.140 7.287 ( 5.008 1.562 -8.477) 9.969 7.354 ( 3.069 -2.084 -8.741) 9.496 7.561 ( 4.921 -4.139 -2.547) 6.917 7.678 ( 4.985 2.201 -7.893) 9.592 8.272 ( 0.116 2.646 2.337) 3.533 8.961 ( -4.277 0.054 4.126) 5.943 9.723 ( -4.666 -3.900 2.849) 6.716 10.177 ( 0.056 -1.903 27.989) 28.054 13.104 ( -11.166 -7.634 -3.951) 14.092 13.393 ( -1.563 2.155 12.399) 12.682 14.452 ( 3.948 -2.007 4.944) 6.637 14.629 ( -4.401 8.937 -9.172) 13.541 14.884 ( 12.001 3.040 1.561) 12.479 15.256 ( -2.779 -4.094 -0.812) 5.014 15.516 ( 2.673 -4.174 -6.529) 8.197 16.218 ( -5.785 -0.777 -14.698) 15.814 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 21.428 5.205 -9.205) 23.895 2.030 ( 19.495 13.854 -3.340) 24.148 3.039 ( -6.803 2.542 2.865) 7.807 3.163 ( 8.423 4.979 -5.384) 11.168 3.293 ( -4.199 -2.682 0.361) 4.996 3.349 ( 6.375 0.226 -9.367) 11.333 3.954 ( 0.022 -19.786 1.144) 19.819 4.175 ( -4.369 -1.800 0.382) 4.741 4.254 ( 0.457 -3.678 -0.170) 3.710 4.961 ( -7.005 -7.318 8.919) 13.497 5.342 ( -5.994 -0.965 -4.422) 7.511 5.686 ( 0.024 -6.888 7.386) 10.100 6.005 ( -3.488 3.449 -8.262) 9.609 6.395 ( 6.900 4.256 1.739) 8.291 6.520 ( 0.156 3.729 2.848) 4.695 6.658 ( -0.088 9.248 4.473) 10.274 6.852 ( -6.465 10.271 -8.514) 14.825 6.922 ( 8.323 1.734 2.399) 8.833 7.124 ( 1.670 4.469 1.092) 4.894 7.291 ( 6.221 -3.502 -4.813) 8.609 7.399 ( -1.273 1.936 -0.102) 2.319 7.558 ( 3.803 -1.028 -4.330) 5.854 7.636 ( 10.879 11.593 -5.569) 16.845 7.902 ( 9.141 2.200 -7.655) 12.124 8.328 ( -1.501 4.346 0.684) 4.649 8.841 ( -5.759 -1.932 4.154) 7.359 9.457 ( -8.485 -9.093 0.231) 12.439 9.988 ( -7.733 -7.870 17.497) 20.686 12.683 ( -9.650 -9.790 -12.020) 18.260 13.465 ( -2.525 7.016 20.127) 21.464 14.496 ( 3.358 -1.373 1.704) 4.008 14.692 ( -4.860 6.483 -11.595) 14.146 15.080 ( 1.838 -7.429 -1.959) 7.899 15.250 ( 9.610 5.560 7.406) 13.346 15.455 ( 1.981 -5.517 -8.223) 10.098 16.142 ( -2.897 0.192 -3.643) 4.658 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 18.734 7.235 -6.765) 21.191 2.652 ( 13.334 12.793 -2.327) 18.624 2.935 ( -4.163 2.608 2.584) 5.550 3.002 ( -6.024 -3.709 4.528) 8.400 3.284 ( 2.876 -4.053 -4.258) 6.544 3.403 ( -5.662 -11.966 -5.929) 14.505 3.767 ( 2.472 -5.844 1.333) 6.484 3.949 ( -5.153 -2.711 -3.861) 6.987 4.145 ( -0.251 -11.127 3.741) 11.742 4.448 ( -7.479 -7.253 0.407) 10.427 5.493 ( 2.938 4.968 2.202) 6.177 5.548 ( -3.287 -1.981 1.726) 4.208 6.050 ( 2.090 1.088 -6.709) 7.111 6.521 ( -0.412 2.592 -6.093) 6.635 6.659 ( 2.190 5.986 3.755) 7.398 6.824 ( -4.386 11.809 2.788) 12.902 6.980 ( -3.909 9.902 -0.265) 10.649 7.138 ( 8.722 0.280 2.827) 9.173 7.228 ( 3.099 1.211 2.305) 4.048 7.368 ( 1.580 -0.026 -4.823) 5.076 7.425 ( 3.825 -0.071 5.371) 6.594 7.624 ( 6.767 -3.326 3.385) 8.265 8.100 ( 6.316 2.221 -10.341) 12.319 8.203 ( 14.357 17.560 0.148) 22.683 8.391 ( -2.123 5.661 -1.074) 6.141 8.675 ( -4.697 -2.577 1.918) 5.691 9.053 ( -9.538 -11.415 -2.145) 15.029 9.572 ( -12.371 -13.028 10.288) 20.703 12.378 ( -5.032 -5.387 -12.518) 14.527 13.540 ( -3.682 6.379 23.167) 24.310 14.527 ( 0.158 0.846 -3.380) 3.488 14.680 ( -5.171 2.761 -5.298) 7.901 14.996 ( 5.546 -7.152 -11.029) 14.267 15.400 ( 2.022 -3.610 -5.334) 6.751 15.534 ( 8.887 2.540 6.317) 11.196 16.076 ( -3.060 -0.810 4.132) 5.205 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 3.390 -3.390 -3.193) 5.761 2.859 ( -4.190 4.190 0.637) 5.960 2.881 ( -2.831 2.831 5.911) 7.139 3.053 ( 4.927 -4.927 -7.235) 10.045 3.094 ( 6.309 -6.309 -11.579) 14.617 3.298 ( -2.141 2.141 4.887) 5.750 3.575 ( 0.584 -0.584 2.438) 2.574 3.819 ( 3.852 -3.852 10.070) 11.448 4.076 ( 5.581 -5.581 -9.501) 12.352 4.361 ( -0.372 0.372 -0.693) 0.870 5.467 ( -1.951 1.951 0.682) 2.843 5.597 ( -1.472 1.472 3.574) 4.136 6.090 ( 2.177 -2.177 -5.670) 6.452 6.525 ( -1.515 1.515 -10.361) 10.581 6.765 ( -7.067 7.067 11.352) 15.125 6.928 ( -2.291 2.291 -3.489) 4.761 7.038 ( -6.345 6.345 -0.090) 8.973 7.226 ( -1.408 1.408 0.619) 2.086 7.256 ( 0.027 -0.027 0.875) 0.876 7.363 ( 2.431 -2.431 -4.157) 5.395 7.578 ( 1.414 -1.414 18.113) 18.224 7.591 ( 9.168 -9.168 3.305) 13.380 8.220 ( 0.735 -0.735 -13.524) 13.564 8.403 ( -4.405 4.405 0.329) 6.238 8.640 ( 1.823 -1.823 -7.357) 7.796 8.733 ( -1.651 1.651 4.281) 4.876 8.781 ( -3.078 3.078 3.566) 5.627 9.100 ( 3.110 -3.110 4.513) 6.301 12.272 ( 0.131 -0.131 -12.550) 12.552 13.568 ( -4.962 4.962 24.177) 25.175 14.536 ( -2.176 2.176 -5.804) 6.569 14.646 ( -2.192 2.192 -1.876) 3.624 14.987 ( 6.953 -6.953 -14.910) 17.861 15.386 ( 2.520 -2.520 -3.763) 5.182 15.665 ( 3.520 -3.520 2.689) 5.657 16.021 ( -1.290 1.290 9.455) 9.629 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 0.000 28.480 -0.000) 28.480 0.582 ( 0.000 28.603 -0.000) 28.603 0.952 ( 0.000 46.536 -0.000) 46.536 3.150 ( 0.000 1.074 -0.000) 1.074 3.620 ( -0.000 -11.255 0.000) 11.255 3.782 ( -0.000 -3.330 0.000) 3.330 4.147 ( 0.000 1.371 -0.000) 1.371 4.156 ( 0.000 2.361 -0.000) 2.361 4.384 ( 0.000 10.699 -0.000) 10.699 5.225 ( 0.000 5.700 -0.000) 5.700 5.232 ( -0.000 -11.740 0.000) 11.740 5.889 ( 0.000 14.852 -0.000) 14.852 6.239 ( -0.000 -17.849 0.000) 17.849 6.307 ( -0.000 -3.059 0.000) 3.059 6.462 ( -0.000 -0.456 0.000) 0.456 6.696 ( -0.000 -4.430 0.000) 4.430 6.764 ( 0.000 4.978 -0.000) 4.978 6.908 ( 0.000 1.101 -0.000) 1.101 6.918 ( 0.000 1.033 -0.000) 1.033 6.984 ( 0.000 4.754 -0.000) 4.754 7.101 ( 0.000 7.655 -0.000) 7.655 7.198 ( -0.000 -11.220 0.000) 11.220 7.397 ( 0.000 7.659 -0.000) 7.659 7.634 ( -0.000 -2.376 0.000) 2.376 8.259 ( 0.000 0.989 -0.000) 0.989 9.059 ( -0.000 -2.253 0.000) 2.253 9.860 ( -0.000 -2.055 0.000) 2.055 10.669 ( -0.000 -3.787 0.000) 3.787 13.429 ( -0.000 -7.342 0.000) 7.342 13.443 ( -0.000 -6.115 0.000) 6.115 14.494 ( 0.000 6.767 -0.000) 6.767 14.498 ( -0.000 -2.400 0.000) 2.400 14.596 ( 0.000 9.098 -0.000) 9.098 15.348 ( -0.000 -2.239 0.000) 2.239 15.467 ( 0.000 2.455 -0.000) 2.455 15.998 ( -0.000 -0.874 0.000) 0.874 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -1.604 27.000 -0.000) 27.048 1.273 ( 12.426 24.189 -0.000) 27.194 2.128 ( 22.278 34.791 -0.000) 41.312 3.183 ( 0.491 1.322 -0.000) 1.410 3.351 ( -3.062 -10.577 0.000) 11.011 3.601 ( -7.115 -5.961 -0.000) 9.282 4.177 ( 0.174 1.572 -0.000) 1.581 4.239 ( 1.323 2.569 -0.000) 2.890 4.470 ( -19.367 -1.055 -0.000) 19.396 4.828 ( 2.325 9.117 -0.000) 9.409 5.720 ( 14.719 0.480 0.000) 14.727 5.815 ( -2.470 -22.572 0.000) 22.706 6.161 ( 2.426 13.398 -0.000) 13.616 6.189 ( -18.838 -3.720 -0.000) 19.202 6.395 ( 10.015 1.621 0.000) 10.145 6.606 ( 0.946 -4.615 0.000) 4.711 6.790 ( 0.368 -12.182 0.000) 12.188 6.801 ( -3.468 6.356 -0.000) 7.241 7.023 ( 3.335 3.332 0.000) 4.714 7.151 ( 4.611 3.289 0.000) 5.664 7.190 ( 6.777 8.069 0.000) 10.538 7.255 ( 4.930 0.372 0.000) 4.944 7.554 ( -1.661 -3.087 0.000) 3.506 7.591 ( -0.951 12.877 -0.000) 12.912 8.294 ( 2.213 -0.093 0.000) 2.215 9.001 ( -0.031 -4.059 0.000) 4.059 9.750 ( -4.064 -5.582 0.000) 6.904 10.506 ( -4.786 -7.477 0.000) 8.878 12.990 ( -12.974 -11.024 -0.000) 17.025 13.546 ( 12.899 -5.626 0.000) 14.073 14.471 ( 2.808 -3.839 0.000) 4.756 14.555 ( -6.841 8.925 -0.000) 11.245 14.962 ( 8.497 12.365 -0.000) 15.003 15.251 ( -3.774 -3.665 -0.000) 5.261 15.426 ( -6.546 2.694 -0.000) 7.079 16.039 ( 4.173 -0.852 0.000) 4.259 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 4.304 23.409 -0.000) 23.802 1.996 ( 14.275 20.228 -0.000) 24.758 3.084 ( 14.821 18.696 0.000) 23.858 3.109 ( -2.573 -6.658 0.000) 7.138 3.213 ( 0.201 1.058 -0.000) 1.076 3.321 ( -6.370 -5.224 -0.000) 8.239 3.959 ( -22.915 -2.103 -0.000) 23.011 4.177 ( -1.010 -4.493 0.000) 4.605 4.252 ( -2.493 1.290 -0.000) 2.806 5.151 ( -15.572 -24.105 0.000) 28.697 5.198 ( 8.245 10.910 0.000) 13.675 5.780 ( -9.733 -5.061 -0.000) 10.971 5.891 ( 4.077 0.876 0.000) 4.170 6.430 ( 0.939 5.654 -0.000) 5.732 6.558 ( 1.604 -0.884 0.000) 1.832 6.722 ( 14.354 -9.872 0.000) 17.421 6.727 ( 13.571 4.847 0.000) 14.411 6.957 ( 2.177 9.960 -0.000) 10.195 7.154 ( 2.553 3.580 -0.000) 4.397 7.236 ( -5.110 7.961 -0.000) 9.460 7.399 ( 6.857 -0.412 0.000) 6.869 7.497 ( 1.080 1.190 0.000) 1.607 7.584 ( 12.486 11.780 0.000) 17.166 7.826 ( -0.634 10.957 -0.000) 10.976 8.334 ( 3.538 -1.645 0.000) 3.902 8.882 ( -2.311 -5.594 0.000) 6.052 9.459 ( -9.149 -9.835 -0.000) 13.433 10.177 ( -9.258 -11.270 -0.000) 14.585 12.547 ( -10.149 -8.863 -0.000) 13.475 13.702 ( 14.689 -7.142 0.000) 16.333 14.446 ( 2.942 -4.412 0.000) 5.303 14.602 ( -8.464 11.003 -0.000) 13.881 15.064 ( -7.460 -2.888 -0.000) 8.000 15.344 ( 5.593 10.755 -0.000) 12.122 15.364 ( -3.430 1.544 -0.000) 3.762 16.096 ( 2.839 -0.840 0.000) 2.960 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 7.154 20.294 -0.000) 21.518 2.623 ( 11.573 14.587 0.000) 18.620 2.959 ( -1.580 -3.159 0.000) 3.532 3.052 ( -4.955 -4.360 -0.000) 6.600 3.256 ( 1.472 2.446 -0.000) 2.855 3.336 ( -11.419 -8.439 -0.000) 14.199 3.779 ( -2.887 15.806 -0.000) 16.067 3.883 ( -5.161 -15.251 0.000) 16.100 4.198 ( -9.104 -1.164 -0.000) 9.178 4.458 ( -9.836 -9.945 -0.000) 13.988 5.517 ( 6.045 5.406 0.000) 8.109 5.561 ( -2.650 -5.246 0.000) 5.877 5.983 ( 1.245 3.116 -0.000) 3.356 6.454 ( -1.755 -0.272 -0.000) 1.776 6.686 ( 8.195 2.833 0.000) 8.671 6.864 ( 17.750 -11.158 0.000) 20.966 6.981 ( 7.035 -1.004 0.000) 7.106 7.178 ( 0.383 8.008 -0.000) 8.017 7.258 ( -0.570 4.270 -0.000) 4.308 7.295 ( -1.956 2.509 -0.000) 3.181 7.494 ( -2.739 8.736 -0.000) 9.155 7.674 ( 6.927 6.765 0.000) 9.683 7.973 ( -2.517 6.094 -0.000) 6.594 8.208 ( 20.032 15.872 0.000) 25.558 8.379 ( 4.172 -1.550 0.000) 4.451 8.690 ( -4.364 -6.088 0.000) 7.491 9.034 ( -10.226 -10.733 -0.000) 14.825 9.679 ( -13.909 -14.923 -0.000) 20.400 12.251 ( -5.395 -4.699 -0.000) 7.155 13.827 ( 14.591 -10.063 0.000) 17.725 14.415 ( 3.276 -4.663 0.000) 5.699 14.649 ( -10.290 12.186 -0.000) 15.950 14.875 ( -7.489 0.094 -0.000) 7.490 15.352 ( -1.071 1.488 -0.000) 1.833 15.601 ( 1.176 7.653 -0.000) 7.742 16.115 ( 1.459 -1.397 0.000) 2.020 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( -4.299 4.299 -0.000) 6.080 2.919 ( -0.727 0.727 -0.000) 1.028 2.920 ( -2.993 2.993 -0.000) 4.233 2.936 ( 0.262 -0.262 0.000) 0.370 2.984 ( -4.942 4.942 -0.000) 6.990 3.357 ( 6.786 -6.786 0.000) 9.597 3.595 ( 0.475 -0.475 0.000) 0.672 3.935 ( -6.091 6.091 -0.000) 8.615 3.957 ( -5.307 5.307 -0.000) 7.505 4.350 ( 0.138 -0.138 0.000) 0.195 5.475 ( 1.962 -1.962 0.000) 2.775 5.634 ( 1.944 -1.944 0.000) 2.750 6.038 ( -3.153 3.153 -0.000) 4.459 6.420 ( 0.505 -0.505 0.000) 0.714 6.890 ( 13.687 -13.687 0.000) 19.356 6.892 ( 2.252 -2.252 0.000) 3.184 7.031 ( 2.996 -2.996 0.000) 4.236 7.250 ( 3.184 -3.184 0.000) 4.502 7.266 ( 0.117 -0.117 0.000) 0.166 7.295 ( -6.859 6.859 -0.000) 9.700 7.627 ( -9.903 9.903 -0.000) 14.005 7.862 ( 1.537 -1.537 0.000) 2.174 7.981 ( -3.707 3.707 -0.000) 5.243 8.419 ( 1.425 -1.425 0.000) 2.015 8.548 ( 0.052 -0.052 0.000) 0.074 8.774 ( 1.289 -1.289 0.000) 1.823 8.824 ( 4.721 -4.721 0.000) 6.676 9.146 ( -2.189 2.189 -0.000) 3.096 12.148 ( -0.215 0.215 -0.000) 0.304 13.874 ( 12.862 -12.862 0.000) 18.189 14.399 ( 4.164 -4.164 0.000) 5.889 14.669 ( -11.808 11.808 -0.000) 16.700 14.797 ( -4.389 4.389 -0.000) 6.207 15.361 ( -0.978 0.978 -0.000) 1.383 15.691 ( -3.514 3.514 -0.000) 4.970 16.113 ( 1.341 -1.341 0.000) 1.896 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.000 24.479 1.194) 24.508 1.755 ( 0.000 23.921 8.171) 25.278 2.803 ( 0.000 28.962 16.253) 33.211 3.007 ( -0.000 -10.062 -7.080) 12.304 3.422 ( 0.000 0.682 12.165) 12.184 3.453 ( -0.000 -9.722 -7.470) 12.260 4.193 ( -0.000 1.125 -1.148) 1.607 4.264 ( -0.000 3.966 -2.997) 4.972 4.879 ( 0.000 13.336 0.907) 13.367 4.906 ( -0.000 1.981 -6.891) 7.170 5.391 ( -0.000 6.551 -13.219) 14.753 5.536 ( 0.000 -18.178 12.702) 22.176 6.206 ( -0.000 -7.686 -7.532) 10.761 6.270 ( 0.000 -0.007 3.309) 3.309 6.458 ( -0.000 -17.929 -2.885) 18.159 6.470 ( 0.000 3.055 3.723) 4.816 6.577 ( 0.000 -0.818 8.007) 8.049 6.828 ( -0.000 3.448 -12.160) 12.640 7.063 ( 0.000 3.162 6.442) 7.176 7.073 ( 0.000 1.219 6.382) 6.497 7.424 ( 0.000 8.911 7.761) 11.818 7.496 ( 0.000 6.345 8.246) 10.405 7.580 ( 0.000 -1.674 6.387) 6.603 7.879 ( 0.000 12.641 2.010) 12.799 8.206 ( -0.000 -3.223 -2.703) 4.206 8.853 ( -0.000 -5.608 -4.996) 7.511 9.659 ( -0.000 -6.597 -0.212) 6.601 10.162 ( -0.000 -5.077 -19.487) 20.138 13.043 ( -0.000 -6.058 -5.821) 8.401 13.166 ( 0.000 -12.588 9.987) 16.069 14.430 ( 0.000 -4.699 7.358) 8.730 14.656 ( -0.000 10.044 -15.532) 18.496 15.107 ( -0.000 14.299 -5.918) 15.475 15.207 ( 0.000 -5.221 2.341) 5.722 15.691 ( 0.000 6.700 5.588) 8.724 16.087 ( 0.000 -5.752 12.857) 14.085 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 0.016 22.708 2.138) 22.809 2.247 ( 4.628 20.670 4.354) 21.624 2.825 ( 1.774 -8.916 -11.094) 14.343 3.173 ( -3.254 -9.296 -8.903) 13.277 3.337 ( 2.926 11.419 8.143) 14.327 3.450 ( 0.526 3.071 11.924) 12.324 4.137 ( -4.904 -5.332 1.636) 7.427 4.296 ( -1.323 1.029 -1.923) 2.551 4.656 ( -26.764 13.155 0.657) 29.830 4.926 ( -9.467 -12.982 1.228) 16.114 5.303 ( 2.939 5.448 -0.228) 6.194 5.749 ( -0.824 -14.298 -4.181) 14.920 5.800 ( 7.638 2.583 1.716) 8.243 6.161 ( 7.721 -14.734 4.028) 17.115 6.445 ( 6.731 5.012 -6.234) 10.454 6.588 ( 3.316 -2.086 6.747) 7.802 6.650 ( 1.268 7.518 -3.847) 8.540 6.984 ( 6.880 5.151 -10.718) 13.738 7.098 ( 1.176 4.642 1.894) 5.150 7.251 ( 6.557 1.953 2.760) 7.377 7.557 ( -2.761 4.719 2.823) 6.153 7.622 ( 3.880 7.298 7.663) 11.271 7.679 ( 2.392 8.863 5.222) 10.561 8.108 ( -0.920 8.937 2.611) 9.356 8.156 ( 3.812 -3.994 -2.393) 6.017 8.729 ( -0.306 -6.715 -6.149) 9.111 9.439 ( -5.743 -9.435 3.924) 11.722 9.961 ( -5.458 -9.216 -11.678) 15.846 12.700 ( -10.319 -8.577 9.507) 16.445 13.156 ( 11.452 -7.676 -2.966) 14.102 14.373 ( 2.760 -4.563 6.543) 8.441 14.810 ( -3.612 8.020 -13.431) 16.055 15.102 ( -0.081 -3.414 2.301) 4.118 15.413 ( 1.581 12.102 -11.162) 16.539 15.736 ( -8.530 8.306 10.152) 15.646 16.036 ( 3.162 -3.272 5.114) 6.845 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 1.810 13.861 -1.829) 14.097 2.644 ( 3.079 6.359 -2.339) 7.442 2.819 ( 6.276 0.650 -8.056) 10.233 2.916 ( -0.895 -3.126 -7.455) 8.134 3.428 ( -3.472 1.906 7.126) 8.153 3.535 ( -2.041 2.291 9.710) 10.183 3.729 ( -11.197 -13.931 5.075) 18.580 4.292 ( -3.618 1.766 -3.307) 5.210 4.434 ( -14.058 -2.872 -0.895) 14.376 4.515 ( -18.299 13.607 3.321) 23.044 5.404 ( 1.182 -7.408 -1.890) 7.736 5.447 ( 4.352 -5.210 -3.334) 7.563 6.108 ( 3.313 5.427 4.553) 7.820 6.130 ( 17.551 -11.047 4.147) 21.149 6.497 ( 0.146 -5.443 2.160) 5.858 6.700 ( 4.270 4.744 1.278) 6.509 6.829 ( 4.383 2.993 -5.700) 7.788 7.212 ( 2.159 2.939 0.065) 3.648 7.279 ( 4.413 3.081 -3.315) 6.322 7.378 ( 0.190 8.993 -7.206) 11.525 7.635 ( -2.424 7.239 -3.407) 8.359 7.801 ( -1.478 5.551 -1.178) 5.863 8.060 ( 17.582 7.653 3.086) 19.422 8.147 ( 8.471 -4.321 1.051) 9.567 8.268 ( -2.601 7.139 2.339) 7.950 8.592 ( 0.475 -5.194 -5.063) 7.269 9.077 ( -9.317 -10.125 8.865) 16.368 9.585 ( -10.858 -10.930 -5.071) 16.219 12.393 ( -6.006 -4.802 11.545) 13.872 13.229 ( 10.897 -7.975 -4.947) 14.381 14.343 ( 2.502 -3.695 5.474) 7.063 14.818 ( -4.453 2.291 -8.379) 9.761 15.110 ( -0.264 3.335 0.824) 3.446 15.554 ( -3.466 4.329 1.205) 5.675 15.812 ( -3.290 10.805 -2.431) 11.553 16.025 ( -2.011 0.359 -0.061) 2.044 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 7.053 -7.053 -13.661) 16.914 2.688 ( 2.847 -2.847 -14.130) 14.693 2.888 ( -7.636 7.636 0.768) 10.827 3.136 ( 2.141 -2.141 4.268) 5.233 3.320 ( -3.672 3.672 8.346) 9.829 3.350 ( -5.965 5.965 9.972) 13.062 3.601 ( -0.123 0.123 5.241) 5.244 4.123 ( -8.164 8.164 -6.344) 13.174 4.331 ( 1.175 -1.175 -0.447) 1.721 4.510 ( -16.934 16.934 3.691) 24.232 5.309 ( 5.785 -5.785 0.244) 8.185 5.469 ( 5.642 -5.642 -4.366) 9.095 6.146 ( 11.316 -11.316 3.018) 16.285 6.312 ( -0.796 0.796 4.843) 4.972 6.383 ( 5.146 -5.146 4.032) 8.319 6.832 ( 1.695 -1.695 3.065) 3.891 6.889 ( 0.194 -0.194 -8.289) 8.294 7.264 ( -0.429 0.429 -0.079) 0.611 7.286 ( -1.882 1.882 2.155) 3.424 7.576 ( -7.025 7.025 -5.178) 11.204 7.660 ( -3.101 3.101 -14.077) 14.744 7.826 ( -2.093 2.093 -4.155) 5.101 8.187 ( 5.630 -5.630 -8.402) 11.575 8.328 ( -4.325 4.325 9.416) 11.228 8.440 ( 9.420 -9.420 -0.656) 13.338 8.617 ( 3.894 -3.894 -5.944) 8.103 8.782 ( -1.298 1.298 15.424) 15.532 9.257 ( -3.503 3.503 0.256) 4.961 12.283 ( -0.373 0.373 11.921) 11.933 13.260 ( 9.421 -9.421 -5.458) 14.397 14.330 ( 2.596 -2.596 4.894) 6.118 14.789 ( -2.473 2.473 -6.469) 7.354 15.152 ( -3.263 3.263 0.928) 4.708 15.552 ( -4.316 4.316 5.969) 8.537 15.922 ( 3.524 -3.524 -9.028) 10.312 15.983 ( -11.741 11.741 -0.467) 16.611 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -0.000 -14.447 -12.287) 18.966 2.524 ( 0.000 10.078 0.742) 10.105 2.690 ( -0.000 -8.793 -15.253) 17.606 2.776 ( 0.000 18.220 9.241) 20.430 3.586 ( -0.000 -3.348 0.308) 3.362 3.628 ( 0.000 4.476 3.933) 5.958 4.193 ( 0.000 -3.643 4.009) 5.417 4.227 ( -0.000 -5.048 -0.630) 5.087 4.937 ( 0.000 -5.009 10.990) 12.077 5.046 ( -0.000 -12.199 -9.612) 15.531 5.353 ( -0.000 -16.509 -4.840) 17.204 5.513 ( 0.000 10.870 9.415) 14.381 5.839 ( 0.000 14.532 9.000) 17.093 5.928 ( -0.000 1.456 -5.276) 5.473 6.380 ( 0.000 0.394 1.886) 1.926 6.601 ( -0.000 3.075 -12.913) 13.275 6.609 ( 0.000 -0.557 3.990) 4.029 6.836 ( -0.000 8.385 -8.721) 12.098 7.196 ( 0.000 0.890 0.852) 1.232 7.289 ( -0.000 5.253 -1.559) 5.480 7.675 ( 0.000 -0.521 1.807) 1.881 7.823 ( 0.000 5.973 0.043) 5.973 7.881 ( -0.000 -8.348 -5.650) 10.081 7.917 ( 0.000 6.636 3.814) 7.654 8.384 ( -0.000 -10.257 -10.752) 14.860 8.406 ( 0.000 9.073 6.893) 11.395 9.500 ( 0.000 -5.517 12.401) 13.573 9.702 ( -0.000 -3.650 -6.129) 7.134 12.851 ( 0.000 -8.504 6.550) 10.734 12.970 ( 0.000 1.553 7.940) 8.090 14.395 ( 0.000 -2.932 5.856) 6.549 14.707 ( -0.000 5.140 -12.152) 13.194 15.073 ( 0.000 -3.577 2.459) 4.341 15.365 ( -0.000 8.105 -12.185) 14.635 15.965 ( 0.000 -7.555 2.528) 7.966 16.170 ( 0.000 11.593 0.731) 11.616 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 4.187 -12.455 -17.471) 21.861 2.298 ( 0.650 -16.207 -17.293) 23.710 2.945 ( 3.093 14.556 -1.028) 14.916 3.105 ( -1.073 14.748 5.790) 15.880 3.526 ( 3.154 -4.565 -4.818) 7.348 3.655 ( -3.202 0.264 0.581) 3.265 3.868 ( -9.017 -11.997 6.864) 16.503 4.211 ( 5.288 -5.104 0.732) 7.386 4.553 ( -13.906 -5.319 -1.510) 14.965 4.985 ( 2.242 -8.495 -2.231) 9.065 5.052 ( 6.674 -10.660 3.651) 13.096 5.517 ( -13.139 7.407 11.845) 19.178 5.947 ( 3.752 2.531 5.222) 6.910 6.216 ( 2.095 1.670 5.585) 6.194 6.498 ( 0.648 7.661 -2.135) 7.979 6.662 ( 0.519 2.589 -12.142) 12.426 6.704 ( 5.103 3.951 -0.325) 6.462 7.129 ( 10.155 9.850 -10.820) 17.811 7.238 ( 0.161 2.637 -3.604) 4.468 7.402 ( -1.991 5.393 -2.079) 6.113 7.681 ( -1.320 1.308 -8.478) 8.680 7.723 ( 1.460 -6.206 -5.143) 8.191 7.924 ( -3.559 0.013 -9.476) 10.122 8.036 ( 6.355 2.218 6.600) 9.427 8.238 ( 5.441 -6.530 -10.060) 13.170 8.565 ( -0.076 6.956 7.993) 10.596 9.322 ( -4.169 -6.931 18.392) 20.092 9.566 ( -5.169 -3.551 1.696) 6.497 12.671 ( -2.916 -4.443 14.709) 15.639 13.001 ( 3.311 -2.954 9.124) 10.145 14.387 ( -1.650 2.677 1.090) 3.328 14.740 ( 0.937 -2.154 -3.029) 3.833 15.113 ( 2.807 4.668 -5.812) 7.965 15.495 ( 0.415 3.775 -12.798) 13.349 15.798 ( -2.138 -6.481 -0.504) 6.843 16.369 ( -5.589 13.210 -2.579) 14.574 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 8.994 -8.994 -19.551) 23.324 2.113 ( 8.580 -8.580 -19.437) 22.913 3.217 ( -6.796 6.796 0.184) 9.613 3.230 ( -2.464 2.464 3.963) 5.277 3.536 ( -1.823 1.823 -2.599) 3.661 3.563 ( 5.716 -5.716 -12.114) 14.563 3.603 ( -1.515 1.515 12.281) 12.467 4.215 ( 5.669 -5.669 0.785) 8.055 4.338 ( -5.942 5.942 -1.778) 8.589 4.883 ( 4.514 -4.514 -3.040) 7.070 5.057 ( 9.374 -9.374 9.018) 16.034 5.441 ( -10.201 10.201 8.841) 16.920 6.026 ( 2.817 -2.817 13.722) 14.289 6.226 ( 0.765 -0.765 -1.710) 2.024 6.571 ( -5.298 5.298 0.098) 7.493 6.705 ( -0.660 0.660 -11.033) 11.072 6.810 ( 0.597 -0.597 -0.945) 1.267 7.284 ( -1.645 1.645 -2.528) 3.435 7.406 ( -3.927 3.927 -4.628) 7.229 7.489 ( 1.068 -1.068 -13.768) 13.850 7.583 ( -3.947 3.947 -11.712) 12.974 7.668 ( 6.379 -6.379 -5.697) 10.669 7.845 ( -1.236 1.236 -9.126) 9.292 8.196 ( 4.694 -4.694 4.971) 8.293 8.237 ( 4.700 -4.700 -13.466) 15.017 8.660 ( -2.930 2.930 9.274) 10.158 9.165 ( 1.149 -1.149 21.885) 21.945 9.449 ( -2.740 2.740 6.171) 7.287 12.593 ( 0.245 -0.245 19.033) 19.036 12.998 ( 4.594 -4.594 6.814) 9.415 14.401 ( -4.340 4.340 -0.691) 6.177 14.719 ( 2.671 -2.671 0.101) 3.778 15.241 ( -3.788 3.788 -3.964) 6.665 15.526 ( 3.803 -3.803 -15.474) 16.382 15.684 ( -0.681 0.681 -2.158) 2.364 16.450 ( -11.143 11.143 -3.956) 16.248 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( -17.313 6.789 14.233) 23.419 2.127 ( -16.947 10.577 7.435) 21.316 3.011 ( 12.096 3.370 -0.414) 12.563 3.154 ( 8.500 -4.009 -3.763) 10.124 3.430 ( -5.504 0.917 10.814) 12.169 3.519 ( -7.107 2.374 7.415) 10.542 3.873 ( -5.671 -10.679 -7.869) 14.426 4.179 ( 4.899 -7.824 1.784) 9.402 4.267 ( -0.508 -4.529 1.398) 4.767 4.864 ( 5.884 -9.167 -1.506) 10.996 5.334 ( 3.271 2.623 -4.313) 6.015 5.506 ( -2.996 -4.999 -10.942) 12.398 6.135 ( 2.223 7.963 3.450) 8.959 6.380 ( -9.265 4.041 -1.932) 10.291 6.477 ( 4.841 0.237 -1.632) 5.114 6.577 ( -0.786 6.341 -0.504) 6.409 6.862 ( -3.448 5.642 -2.790) 7.177 7.056 ( 7.437 4.112 11.320) 14.155 7.170 ( 1.200 3.797 6.212) 7.379 7.338 ( 1.050 0.371 -0.601) 1.265 7.456 ( -3.816 -6.538 6.280) 9.836 7.647 ( -1.776 -0.462 5.120) 5.438 7.766 ( -9.462 7.328 7.367) 14.053 8.095 ( -6.565 5.018 11.415) 14.092 8.304 ( 0.866 6.499 -1.850) 6.812 8.728 ( 6.092 -0.961 -7.484) 9.698 9.447 ( 4.816 -8.862 -0.885) 10.124 9.601 ( 1.758 -6.231 -21.155) 22.124 12.905 ( 6.353 -3.385 6.904) 9.974 13.052 ( -0.642 -2.276 -19.059) 19.205 14.440 ( -4.476 0.950 -3.221) 5.596 14.799 ( 4.814 5.508 -2.059) 7.599 15.136 ( -3.117 4.397 -1.180) 5.518 15.246 ( -0.007 -0.483 13.911) 13.920 15.625 ( -4.321 -6.404 8.103) 11.195 16.198 ( 7.376 -4.922 1.796) 9.047 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -0.000 -15.990 -18.258) 24.270 1.569 ( -0.000 -19.603 -19.029) 27.320 2.741 ( -0.000 -22.966 -33.209) 40.377 3.189 ( 0.000 12.558 -0.265) 12.560 3.502 ( 0.000 8.339 6.150) 10.362 3.601 ( -0.000 -0.964 -8.335) 8.391 4.018 ( 0.000 -6.616 11.657) 13.404 4.049 ( 0.000 -5.197 7.931) 9.482 4.627 ( -0.000 -12.656 -0.444) 12.663 4.783 ( 0.000 1.391 5.706) 5.873 4.985 ( 0.000 -5.627 12.038) 13.288 5.770 ( 0.000 -10.305 11.197) 15.218 6.123 ( 0.000 10.200 -0.761) 10.228 6.444 ( -0.000 2.982 -10.215) 10.641 6.563 ( 0.000 5.631 4.108) 6.971 6.621 ( 0.000 9.243 3.614) 9.924 6.707 ( -0.000 2.670 -2.027) 3.352 6.894 ( -0.000 3.417 -14.067) 14.477 7.212 ( -0.000 5.947 -7.843) 9.843 7.385 ( -0.000 -2.731 -11.102) 11.433 7.439 ( -0.000 -1.284 -14.742) 14.797 7.541 ( -0.000 -1.549 -2.215) 2.703 7.786 ( -0.000 -1.572 -11.235) 11.344 7.817 ( -0.000 2.397 -11.947) 12.185 8.156 ( 0.000 -0.034 5.966) 5.967 8.838 ( 0.000 4.778 7.669) 9.036 9.632 ( 0.000 -9.684 26.826) 28.520 9.677 ( 0.000 0.918 5.953) 6.024 12.902 ( 0.000 0.900 14.892) 14.919 13.228 ( 0.000 -5.420 19.094) 19.849 14.509 ( -0.000 10.079 -7.020) 12.283 14.609 ( -0.000 -2.395 -2.528) 3.482 14.965 ( -0.000 0.731 -10.019) 10.046 15.368 ( -0.000 1.572 -6.360) 6.551 15.645 ( -0.000 -6.269 -3.467) 7.163 16.538 ( -0.000 12.868 -12.627) 18.028 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 7.764 -7.764 -24.000) 26.392 1.314 ( 10.305 -10.305 -22.593) 26.886 2.488 ( 15.562 -15.562 -40.312) 45.928 3.406 ( -2.493 2.493 -6.786) 7.647 3.474 ( -5.416 5.416 4.141) 8.707 3.611 ( -2.433 2.433 -0.180) 3.446 3.909 ( -0.663 0.663 12.687) 12.722 4.032 ( 5.570 -5.570 9.275) 12.169 4.457 ( 3.400 -3.400 -0.029) 4.809 4.700 ( -3.360 3.360 1.239) 4.911 5.065 ( 7.355 -7.355 16.977) 19.910 5.605 ( 8.429 -8.429 8.242) 14.493 6.273 ( -2.658 2.658 10.986) 11.611 6.480 ( -13.072 13.072 -6.696) 19.662 6.491 ( -0.945 0.945 -9.598) 9.690 6.739 ( -0.939 0.939 0.302) 1.362 6.766 ( -0.838 0.838 -3.946) 4.121 7.017 ( 3.143 -3.143 -16.271) 16.867 7.314 ( -4.008 4.008 -12.188) 13.442 7.318 ( 3.773 -3.773 -7.480) 9.188 7.384 ( 4.832 -4.832 -3.260) 7.571 7.476 ( 0.119 -0.119 -5.869) 5.871 7.856 ( 0.293 -0.293 -11.982) 11.989 7.881 ( -14.101 14.101 -15.043) 24.980 8.167 ( 2.346 -2.346 5.794) 6.677 8.911 ( -1.396 1.396 7.387) 7.646 9.456 ( 9.840 -9.840 27.305) 30.646 9.675 ( -1.225 1.225 8.119) 8.302 12.957 ( 1.007 -1.007 21.105) 21.153 13.080 ( 4.032 -4.032 17.619) 18.519 14.560 ( -0.638 0.638 -3.186) 3.311 14.663 ( -6.867 6.867 -6.332) 11.593 15.077 ( 1.874 -1.874 -18.221) 18.412 15.305 ( -1.679 1.679 -1.426) 2.770 15.573 ( 2.333 -2.333 -3.878) 5.092 16.699 ( -10.145 10.145 -12.374) 18.947 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 19.002 4.239 -9.411) 21.625 2.471 ( 16.564 7.816 -5.037) 18.995 2.755 ( -12.633 5.680 4.265) 14.492 2.927 ( -13.122 -1.504 8.424) 15.665 3.522 ( 3.445 -3.067 -7.756) 9.024 3.604 ( 1.872 -0.582 -2.449) 3.137 4.056 ( -3.825 -7.817 -1.046) 8.766 4.061 ( 5.690 -15.623 3.377) 16.966 4.325 ( 7.398 -10.192 -5.119) 13.594 4.643 ( -12.898 -15.056 2.160) 19.943 5.366 ( 3.986 4.212 0.512) 5.821 5.513 ( -3.565 -1.642 6.788) 7.841 6.135 ( 2.728 7.859 -7.157) 10.975 6.351 ( -7.376 7.178 3.054) 10.736 6.540 ( 5.763 7.145 1.573) 9.314 6.594 ( 0.347 6.576 2.152) 6.928 6.887 ( -4.688 7.923 -7.686) 11.993 6.961 ( 3.173 6.596 6.594) 9.852 7.181 ( 2.696 1.205 -3.841) 4.845 7.303 ( -2.059 0.841 2.482) 3.333 7.560 ( 4.910 -4.998 -5.175) 8.710 7.668 ( 1.156 -2.937 0.800) 3.256 7.966 ( 9.745 10.338 -5.925) 15.393 8.198 ( -1.094 5.686 0.487) 5.810 8.278 ( 3.263 5.481 -7.650) 9.961 8.592 ( -7.069 0.758 8.018) 10.716 9.361 ( -3.816 -10.634 -5.237) 12.453 9.548 ( -3.458 -9.558 14.264) 17.515 12.786 ( -5.454 -5.092 -15.222) 16.952 13.058 ( 0.195 0.562 18.640) 18.650 14.553 ( 5.165 0.501 1.220) 5.330 14.652 ( -7.117 4.501 -1.844) 8.620 15.200 ( -3.612 1.691 -8.866) 9.721 15.262 ( 7.760 3.796 9.614) 12.925 15.760 ( 8.282 -8.268 -9.858) 15.302 16.052 ( -6.954 -3.957 3.132) 8.593 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( -10.634 7.168 8.227) 15.236 2.689 ( -2.339 3.598 -1.698) 4.615 2.734 ( 3.275 3.823 -0.301) 5.042 2.988 ( 12.176 9.166 3.236) 15.580 3.438 ( -0.150 -7.800 -7.367) 10.730 3.562 ( -3.417 -5.726 3.151) 7.375 3.610 ( 2.568 -12.774 -11.006) 17.055 3.851 ( 3.411 -18.109 9.183) 20.589 4.335 ( -1.823 -0.788 2.191) 2.957 4.355 ( 7.651 -6.405 -4.861) 11.099 5.420 ( -4.649 2.115 -0.271) 5.115 5.489 ( -0.160 2.995 1.331) 3.281 6.259 ( 1.942 0.646 -9.229) 9.453 6.417 ( -3.630 7.375 7.608) 11.200 6.648 ( -7.416 6.746 -6.882) 12.160 6.799 ( -0.979 11.209 1.675) 11.376 6.947 ( -2.378 4.558 -4.534) 6.855 7.214 ( 8.730 3.079 11.462) 14.733 7.248 ( -1.470 -1.157 3.799) 4.234 7.253 ( 2.470 -0.118 -1.840) 3.082 7.500 ( -2.130 -5.854 0.684) 6.267 7.643 ( 5.246 -4.647 5.361) 8.823 8.238 ( -8.349 8.805 2.209) 12.333 8.377 ( 4.867 8.613 -1.217) 9.968 8.468 ( 3.925 6.270 -4.916) 8.881 8.544 ( -1.656 4.608 6.034) 7.771 9.069 ( -0.301 -11.385 -12.570) 16.962 9.223 ( -2.742 -13.396 5.950) 14.912 12.626 ( -2.257 -2.027 -20.706) 20.927 13.080 ( 0.454 0.275 20.302) 20.308 14.562 ( -7.151 5.021 -3.521) 9.420 14.667 ( 4.450 -2.266 -1.492) 5.212 15.189 ( -2.913 3.130 -6.490) 7.772 15.498 ( 6.861 4.011 7.710) 11.073 15.750 ( 4.225 -6.123 -4.147) 8.517 15.839 ( -0.875 -7.707 6.979) 10.434 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -0.000 0.000 -28.107) 28.107 0.540 ( -0.000 0.000 -28.107) 28.107 1.084 ( -0.000 0.000 -55.885) 55.885 3.238 ( -0.000 0.000 -9.785) 9.785 3.720 ( 0.000 -0.000 4.085) 4.085 3.720 ( 0.000 -0.000 4.085) 4.085 4.086 ( 0.000 -0.000 5.200) 5.200 4.086 ( 0.000 -0.000 5.200) 5.200 4.269 ( -0.000 0.000 -1.869) 1.869 5.054 ( 0.000 -0.000 9.747) 9.747 5.054 ( 0.000 -0.000 9.747) 9.747 5.407 ( 0.000 -0.000 1.661) 1.661 6.391 ( -0.000 0.000 -4.806) 4.806 6.617 ( -0.000 0.000 -13.381) 13.381 6.617 ( -0.000 0.000 -13.381) 13.381 6.630 ( 0.000 -0.000 13.302) 13.302 6.718 ( -0.000 0.000 -1.737) 1.737 6.718 ( -0.000 0.000 -1.737) 1.737 7.042 ( -0.000 0.000 -1.413) 1.413 7.078 ( -0.000 0.000 -8.955) 8.955 7.358 ( -0.000 0.000 -4.158) 4.158 7.358 ( -0.000 0.000 -4.158) 4.158 7.709 ( -0.000 0.000 -5.248) 5.248 8.212 ( 0.000 -0.000 3.491) 3.491 8.588 ( 0.000 -0.000 2.872) 2.872 9.046 ( 0.000 -0.000 3.780) 3.780 9.046 ( 0.000 -0.000 3.780) 3.780 9.832 ( 0.000 -0.000 4.985) 4.985 13.310 ( 0.000 -0.000 17.572) 17.572 13.310 ( 0.000 -0.000 17.572) 17.572 14.499 ( -0.000 0.000 -0.078) 0.078 14.707 ( -0.000 0.000 -15.984) 15.984 14.707 ( -0.000 0.000 -15.984) 15.984 15.336 ( 0.000 -0.000 3.406) 3.406 15.460 ( -0.000 0.000 -1.759) 1.759 16.902 ( -0.000 0.000 -3.439) 3.439 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 13.718 13.718 -12.509) 23.083 1.650 ( 17.650 17.650 -5.412) 25.541 2.769 ( 21.467 21.467 -14.865) 33.803 3.251 ( 0.452 0.452 -4.441) 4.487 3.255 ( -6.153 -6.153 -0.198) 8.704 3.426 ( -6.582 -6.582 1.249) 9.391 4.041 ( -6.404 -6.404 6.861) 11.362 4.240 ( -4.823 -4.823 -3.214) 7.541 4.251 ( 0.470 0.470 0.398) 0.774 4.911 ( 7.046 7.046 5.274) 11.274 5.647 ( 1.104 1.104 13.891) 13.978 5.668 ( -18.142 -18.142 -1.559) 25.704 6.088 ( -3.406 -3.406 -10.953) 11.965 6.215 ( 8.974 8.974 4.723) 13.541 6.482 ( 4.387 4.387 2.406) 6.655 6.651 ( -0.168 -0.168 1.433) 1.453 6.797 ( 3.548 3.548 -0.023) 5.018 6.953 ( -0.845 -0.845 -10.065) 10.136 7.068 ( 4.244 4.244 -0.405) 6.016 7.214 ( -1.790 -1.790 -7.852) 8.250 7.428 ( 8.314 8.314 -5.881) 13.146 7.465 ( -0.846 -0.846 2.673) 2.929 7.482 ( 2.996 2.996 -7.358) 8.491 7.747 ( 5.515 5.515 -9.938) 12.633 8.323 ( 1.827 1.827 1.366) 2.923 8.933 ( -3.075 -3.075 3.999) 5.909 9.613 ( -6.824 -6.824 2.144) 9.886 10.113 ( -4.639 -4.639 23.361) 24.264 12.897 ( -11.309 -11.309 -11.665) 19.795 13.461 ( 2.790 2.790 22.564) 22.906 14.436 ( 1.104 1.104 2.981) 3.365 14.764 ( 1.257 1.257 -21.030) 21.105 14.972 ( 6.584 6.584 11.133) 14.513 15.175 ( -1.993 -1.993 -0.193) 2.825 15.454 ( -1.653 -1.653 -7.747) 8.092 16.191 ( -1.917 -1.917 -8.285) 8.718 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 14.065 14.065 -9.044) 21.851 2.339 ( 16.254 16.254 -2.524) 23.124 3.051 ( -3.889 -3.889 -1.598) 5.727 3.091 ( -4.155 -4.155 4.509) 7.406 3.250 ( -1.030 -1.030 -3.248) 3.559 3.543 ( 11.715 11.715 -7.914) 18.360 3.612 ( -12.118 -12.118 -2.666) 17.344 4.131 ( -5.977 -5.977 -2.199) 8.734 4.168 ( -2.696 -2.696 5.331) 6.554 4.690 ( -15.769 -15.769 5.593) 22.991 5.396 ( 5.128 5.128 -1.046) 7.327 5.608 ( -2.457 -2.457 4.177) 5.433 6.034 ( 0.224 0.224 -8.219) 8.225 6.483 ( 3.822 3.822 -3.458) 6.416 6.587 ( 3.470 3.470 2.886) 5.693 6.837 ( 5.355 5.355 8.873) 11.666 6.971 ( 5.487 5.487 1.863) 7.981 7.038 ( 3.155 3.155 -2.326) 5.032 7.166 ( 1.437 1.437 -0.473) 2.087 7.243 ( 2.371 2.371 -5.862) 6.753 7.471 ( 2.653 2.653 6.171) 7.222 7.518 ( -0.944 -0.944 -4.470) 4.665 7.904 ( 14.593 14.593 -2.319) 20.768 7.980 ( 5.298 5.298 -10.310) 12.745 8.395 ( 1.808 1.808 -0.918) 2.717 8.775 ( -4.553 -4.553 3.300) 7.236 9.256 ( -10.418 -10.418 -0.257) 14.736 9.803 ( -10.443 -10.443 14.566) 20.743 12.506 ( -7.675 -7.675 -12.694) 16.702 13.560 ( 1.981 1.981 26.236) 26.385 14.487 ( 1.209 1.209 0.552) 1.797 14.816 ( 1.210 1.210 -24.840) 24.899 14.912 ( -4.428 -4.428 1.875) 6.536 15.373 ( 5.935 5.935 5.063) 9.802 15.393 ( -0.113 -0.113 -2.707) 2.712 16.125 ( -1.740 -1.740 0.626) 2.539 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 11.498 11.498 -5.675) 17.222 2.888 ( 7.837 7.837 -4.196) 11.850 2.945 ( -0.745 -0.745 2.012) 2.271 2.946 ( -1.284 -1.284 -2.356) 2.975 3.132 ( -10.695 -10.695 -6.773) 16.572 3.271 ( 2.585 2.585 3.830) 5.295 3.670 ( -6.595 -6.595 4.708) 10.448 3.866 ( -7.735 -7.735 10.870) 15.421 3.995 ( 1.606 1.606 -11.983) 12.197 4.377 ( -1.427 -1.427 -0.926) 2.220 5.505 ( -1.783 -1.783 0.970) 2.702 5.583 ( 2.791 2.791 3.574) 5.325 6.061 ( 0.619 0.619 -6.682) 6.739 6.540 ( 0.008 0.008 -10.783) 10.783 6.781 ( 4.565 4.565 9.291) 11.314 6.949 ( 0.680 0.680 2.452) 2.633 7.081 ( 0.417 0.417 -0.496) 0.770 7.240 ( 1.468 1.468 0.537) 2.145 7.292 ( 7.822 7.822 6.486) 12.824 7.311 ( 0.790 0.790 -6.084) 6.186 7.421 ( -2.709 -2.709 -2.224) 4.430 7.578 ( 0.045 0.045 14.633) 14.633 8.169 ( 3.931 3.931 -13.473) 14.575 8.442 ( 1.968 1.968 -1.690) 3.256 8.574 ( 15.595 15.595 2.389) 22.183 8.621 ( -1.891 -1.891 -1.694) 3.166 8.848 ( -8.283 -8.283 0.501) 11.725 9.291 ( -14.380 -14.380 8.146) 21.907 12.297 ( -2.610 -2.610 -12.641) 13.169 13.614 ( 0.664 0.664 28.298) 28.314 14.521 ( 0.434 0.434 -1.442) 1.567 14.774 ( -1.934 -1.934 0.185) 2.742 14.853 ( 0.508 0.508 -27.016) 27.025 15.364 ( -0.228 -0.228 -2.236) 2.260 15.596 ( 3.339 3.339 4.041) 6.215 16.051 ( -1.528 -1.528 7.833) 8.126 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 27.263 -0.000) 27.263 1.145 ( 0.000 27.292 -0.000) 27.292 1.853 ( 0.000 42.482 -0.000) 42.482 3.178 ( 0.000 1.558 -0.000) 1.558 3.381 ( -0.000 -11.739 0.000) 11.739 3.684 ( -0.000 -6.282 0.000) 6.282 4.180 ( 0.000 1.660 -0.000) 1.660 4.219 ( 0.000 3.650 -0.000) 3.650 4.620 ( 0.000 12.316 -0.000) 12.316 5.040 ( -0.000 -6.560 0.000) 6.560 5.376 ( 0.000 8.642 -0.000) 8.642 5.836 ( -0.000 -21.536 0.000) 21.536 6.184 ( 0.000 14.012 -0.000) 14.012 6.253 ( -0.000 -1.575 0.000) 1.575 6.451 ( -0.000 -0.697 0.000) 0.697 6.532 ( -0.000 -11.598 0.000) 11.598 6.879 ( 0.000 5.898 -0.000) 5.898 6.899 ( -0.000 -17.584 0.000) 17.584 6.937 ( 0.000 2.396 -0.000) 2.396 6.955 ( 0.000 2.561 -0.000) 2.561 7.116 ( 0.000 8.331 -0.000) 8.331 7.256 ( 0.000 7.176 -0.000) 7.176 7.572 ( -0.000 -3.438 0.000) 3.438 7.606 ( 0.000 12.303 -0.000) 12.303 8.268 ( -0.000 -0.489 0.000) 0.489 8.995 ( -0.000 -4.029 0.000) 4.029 9.792 ( -0.000 -4.838 0.000) 4.838 10.557 ( -0.000 -7.336 0.000) 7.336 13.245 ( -0.000 -10.400 0.000) 10.400 13.288 ( -0.000 -8.811 0.000) 8.811 14.433 ( -0.000 -3.828 0.000) 3.828 14.662 ( 0.000 9.392 -0.000) 9.392 14.842 ( 0.000 14.861 -0.000) 14.861 15.284 ( -0.000 -4.089 0.000) 4.089 15.534 ( 0.000 4.043 -0.000) 4.043 15.971 ( -0.000 -1.803 0.000) 1.803 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -3.737 26.612 -0.000) 26.873 1.759 ( 8.621 23.665 -0.000) 25.187 2.781 ( 13.147 28.894 -0.000) 31.745 3.152 ( -1.424 -8.831 0.000) 8.945 3.210 ( 0.137 1.319 -0.000) 1.326 3.464 ( -6.269 -7.591 -0.000) 9.845 4.192 ( -0.712 -0.735 -0.000) 1.024 4.285 ( -0.750 1.972 -0.000) 2.110 4.484 ( -27.753 3.588 -0.000) 27.984 5.052 ( 5.692 12.369 -0.000) 13.616 5.347 ( -4.821 -23.281 0.000) 23.775 5.749 ( 11.050 1.733 0.000) 11.185 6.055 ( -15.188 -10.135 -0.000) 18.259 6.371 ( 6.969 7.729 0.000) 10.407 6.479 ( 9.142 -14.866 0.000) 17.452 6.489 ( 6.170 7.790 0.000) 9.938 6.551 ( -0.988 -3.476 0.000) 3.613 6.939 ( -0.838 6.928 -0.000) 6.978 7.090 ( 3.961 3.217 0.000) 5.103 7.159 ( 11.210 0.171 0.000) 11.211 7.364 ( -2.814 7.752 -0.000) 8.247 7.372 ( 6.470 9.442 -0.000) 11.446 7.514 ( -0.600 0.175 -0.000) 0.625 7.851 ( -1.218 12.702 -0.000) 12.760 8.263 ( 2.969 -3.045 0.000) 4.253 8.904 ( -0.164 -5.397 0.000) 5.400 9.607 ( -5.222 -8.754 0.000) 10.193 10.324 ( -5.170 -10.554 0.000) 11.753 12.779 ( -12.830 -9.873 -0.000) 16.189 13.385 ( 16.083 -9.603 0.000) 18.732 14.383 ( 2.730 -4.450 0.000) 5.221 14.771 ( -7.352 11.556 -0.000) 13.696 15.167 ( -2.501 -4.741 0.000) 5.361 15.238 ( 4.730 15.267 -0.000) 15.983 15.496 ( -8.897 3.916 -0.000) 9.721 16.010 ( 5.506 -1.873 0.000) 5.816 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 0.383 24.302 -0.000) 24.305 2.389 ( 10.883 18.353 -0.000) 21.337 2.984 ( -1.006 -5.174 0.000) 5.271 3.169 ( -6.141 -5.739 -0.000) 8.405 3.244 ( 0.266 2.089 -0.000) 2.106 3.382 ( 4.585 5.644 0.000) 7.272 3.996 ( -6.253 -13.418 0.000) 14.803 4.080 ( -24.840 14.357 -0.000) 28.691 4.289 ( -1.864 1.861 -0.000) 2.634 4.725 ( -13.253 -17.074 -0.000) 21.614 5.397 ( 5.602 7.932 -0.000) 9.711 5.640 ( -5.721 -9.015 0.000) 10.677 5.928 ( 4.429 3.738 0.000) 5.795 6.427 ( 17.327 -14.488 0.000) 22.586 6.502 ( -2.657 1.051 -0.000) 2.857 6.614 ( 5.559 1.789 0.000) 5.840 6.809 ( 9.900 3.601 0.000) 10.534 7.140 ( 2.833 6.647 -0.000) 7.226 7.259 ( 1.634 8.415 -0.000) 8.573 7.298 ( 2.827 -1.028 0.000) 3.008 7.518 ( -0.507 10.978 -0.000) 10.990 7.573 ( 3.195 6.237 -0.000) 7.008 7.824 ( 16.621 11.630 0.000) 20.286 8.034 ( -3.189 9.093 -0.000) 9.636 8.274 ( 5.588 -3.703 0.000) 6.704 8.759 ( -2.475 -6.266 0.000) 6.737 9.240 ( -9.575 -11.868 -0.000) 15.248 9.924 ( -10.318 -13.682 -0.000) 17.136 12.391 ( -8.561 -6.697 -0.000) 10.870 13.508 ( 16.472 -11.189 0.000) 19.913 14.351 ( 2.841 -4.426 0.000) 5.259 14.851 ( -8.998 12.578 -0.000) 15.465 15.010 ( -4.838 -2.827 -0.000) 5.603 15.415 ( -5.720 3.406 -0.000) 6.657 15.584 ( 0.484 13.313 -0.000) 13.321 16.065 ( 3.660 -2.233 0.000) 4.287 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 1.708 18.929 -0.000) 19.005 2.885 ( 7.343 11.518 -0.000) 13.660 2.911 ( 0.886 -1.820 0.000) 2.024 2.974 ( -3.249 -3.176 -0.000) 4.543 3.224 ( -13.714 -2.606 -0.000) 13.959 3.266 ( -0.982 -4.965 0.000) 5.061 3.603 ( -0.484 -8.110 0.000) 8.124 4.104 ( -12.021 16.766 -0.000) 20.630 4.163 ( -13.073 -1.423 -0.000) 13.150 4.354 ( -0.695 -1.877 0.000) 2.002 5.441 ( 1.345 -6.558 0.000) 6.695 5.566 ( 4.154 -0.385 0.000) 4.172 6.091 ( -1.168 7.399 -0.000) 7.491 6.421 ( -1.084 -3.106 0.000) 3.290 6.521 ( 21.180 -17.355 0.000) 27.382 6.793 ( 6.357 1.734 0.000) 6.589 6.971 ( 3.225 0.359 0.000) 3.245 7.253 ( 1.051 1.286 0.000) 1.661 7.256 ( -1.839 -2.413 -0.000) 3.034 7.426 ( -5.407 10.462 -0.000) 11.776 7.739 ( -2.088 11.268 -0.000) 11.460 7.787 ( 4.405 3.918 0.000) 5.895 8.083 ( -5.075 4.874 -0.000) 7.037 8.349 ( 5.356 -0.762 0.000) 5.410 8.478 ( 21.411 8.396 0.000) 22.998 8.588 ( -2.135 -2.650 -0.000) 3.403 8.826 ( -6.213 -9.781 0.000) 11.587 9.382 ( -14.135 -13.156 -0.000) 19.310 12.182 ( -3.139 -2.161 -0.000) 3.811 13.584 ( 15.311 -13.324 0.000) 20.297 14.324 ( 2.907 -3.732 0.000) 4.730 14.892 ( -4.181 0.875 -0.000) 4.272 14.904 ( -10.635 12.084 -0.000) 16.097 15.398 ( -3.123 3.179 -0.000) 4.456 15.776 ( -4.907 9.832 -0.000) 10.989 16.073 ( 2.567 -2.679 0.000) 3.710 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 0.000 21.817 -0.242) 21.818 2.219 ( 0.000 22.114 5.963) 22.904 2.807 ( -0.000 -9.528 -12.200) 15.480 3.202 ( -0.000 -4.204 -6.701) 7.910 3.307 ( 0.000 9.871 5.083) 11.102 3.444 ( 0.000 1.112 13.059) 13.106 4.190 ( 0.000 -1.599 1.007) 1.890 4.308 ( -0.000 -0.390 -1.155) 1.219 4.937 ( -0.000 -4.772 -1.970) 5.163 5.145 ( 0.000 12.511 3.071) 12.882 5.316 ( 0.000 2.950 12.234) 12.584 5.453 ( -0.000 -1.692 -13.205) 13.313 5.889 ( -0.000 -18.877 -0.741) 18.891 6.070 ( 0.000 -15.631 4.634) 16.303 6.358 ( -0.000 5.733 -4.544) 7.315 6.558 ( 0.000 -1.121 2.705) 2.929 6.645 ( -0.000 10.050 -4.216) 10.898 6.907 ( -0.000 4.519 -12.742) 13.520 7.118 ( 0.000 2.981 2.451) 3.859 7.127 ( 0.000 3.086 7.844) 8.429 7.587 ( 0.000 7.232 6.211) 9.533 7.590 ( 0.000 3.022 2.720) 4.066 7.658 ( 0.000 9.284 7.789) 12.118 8.111 ( -0.000 -6.177 -2.717) 6.748 8.125 ( 0.000 11.618 1.332) 11.694 8.731 ( -0.000 -6.526 -6.690) 9.346 9.498 ( 0.000 -9.417 4.040) 10.247 10.017 ( -0.000 -8.902 -11.751) 14.742 12.918 ( 0.000 -11.687 8.743) 14.595 12.925 ( -0.000 -5.660 0.747) 5.709 14.345 ( 0.000 -3.314 5.411) 6.345 14.849 ( -0.000 8.158 -15.445) 17.467 15.102 ( 0.000 -4.481 2.122) 4.958 15.396 ( -0.000 13.578 -12.065) 18.164 15.851 ( 0.000 9.730 7.895) 12.531 15.978 ( 0.000 -5.240 8.982) 10.399 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 1.349 9.437 -4.655) 10.609 2.630 ( -0.551 16.629 3.151) 16.934 2.691 ( 5.364 0.235 -11.378) 12.581 2.962 ( -2.418 -9.308 -12.597) 15.848 3.453 ( -0.121 1.337 10.533) 10.618 3.539 ( 0.869 4.252 6.780) 8.049 3.967 ( -11.261 -10.666 5.396) 16.422 4.283 ( 2.575 -2.461 -0.296) 3.574 4.674 ( -8.700 -8.469 2.354) 12.368 5.000 ( -25.901 16.855 1.227) 30.927 5.330 ( 4.921 -5.985 -6.524) 10.129 5.425 ( -1.178 -15.637 -2.562) 15.889 5.828 ( 11.495 -5.027 7.376) 14.554 5.994 ( 8.146 4.054 6.921) 11.432 6.510 ( -1.241 -0.700 -3.852) 4.107 6.599 ( 5.845 5.801 -0.523) 8.252 6.796 ( -1.409 6.517 -7.089) 9.732 7.113 ( 7.629 6.966 -8.019) 13.078 7.198 ( 1.929 5.184 -0.682) 5.573 7.315 ( 6.593 4.863 0.738) 8.225 7.674 ( -1.737 7.297 -2.194) 7.815 7.777 ( 5.920 7.379 6.782) 11.640 7.843 ( 0.552 6.432 2.657) 6.981 8.012 ( 4.750 -6.522 -0.690) 8.098 8.319 ( -2.032 8.968 0.733) 9.224 8.589 ( 0.027 -7.149 -8.498) 11.105 9.229 ( -5.413 -11.216 9.546) 15.691 9.756 ( -5.866 -10.941 -5.108) 13.424 12.543 ( -8.796 -6.960 10.019) 15.039 12.999 ( 11.648 -7.917 2.563) 14.315 14.318 ( 0.348 -0.471 3.307) 3.358 14.883 ( -1.917 -1.775 -7.272) 7.727 15.110 ( 0.093 5.079 -3.954) 6.438 15.601 ( -1.429 6.512 -8.617) 10.895 15.860 ( -1.473 -0.226 2.987) 3.338 16.076 ( -2.486 11.150 4.623) 12.324 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 5.473 -6.580 -16.628) 18.701 2.664 ( 0.929 -8.639 -18.360) 20.312 2.964 ( -0.555 14.880 1.928) 15.014 3.046 ( 3.462 6.302 6.005) 9.368 3.431 ( -4.653 -1.180 4.930) 6.881 3.530 ( -7.737 -3.547 3.483) 9.196 3.578 ( -1.423 0.953 13.020) 13.132 4.296 ( 2.611 -2.034 -0.581) 3.360 4.335 ( -11.567 -1.488 -2.654) 11.961 4.884 ( -18.894 16.214 -0.216) 24.898 5.213 ( 2.941 -7.485 2.316) 8.369 5.311 ( 9.735 -10.173 -8.445) 16.419 5.877 ( 11.514 -10.191 12.238) 19.652 6.241 ( 5.515 2.101 2.259) 6.319 6.439 ( -5.687 2.346 1.173) 6.263 6.781 ( 2.561 3.283 0.722) 4.226 6.892 ( -0.235 2.984 -9.796) 10.243 7.264 ( 0.460 2.168 0.272) 2.233 7.322 ( -0.980 2.515 2.235) 3.504 7.601 ( 3.304 11.424 -12.796) 17.469 7.774 ( -5.618 5.921 -7.783) 11.278 7.831 ( 1.016 -2.459 -3.246) 4.196 8.067 ( 5.992 -3.111 -6.182) 9.154 8.163 ( 15.059 1.187 2.797) 15.362 8.394 ( -1.859 4.659 5.971) 7.799 8.519 ( 3.053 -1.803 -6.685) 7.567 8.884 ( -6.496 -8.310 15.146) 18.457 9.396 ( -8.150 -6.926 1.221) 10.765 12.321 ( -3.465 -2.373 11.288) 12.044 13.054 ( 10.871 -9.415 2.057) 14.528 14.321 ( -1.455 1.649 2.029) 2.992 14.812 ( -0.085 -2.038 -4.799) 5.215 15.213 ( -2.471 5.976 -3.239) 7.232 15.632 ( -3.489 3.384 2.431) 5.435 15.846 ( 3.392 -3.861 -7.571) 9.151 16.216 ( -10.520 14.672 0.074) 18.054 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( -0.000 -12.775 -19.019) 22.911 2.295 ( -0.000 -16.936 -17.200) 24.139 2.912 ( 0.000 14.926 -1.358) 14.988 3.117 ( 0.000 15.416 6.787) 16.844 3.490 ( -0.000 -6.092 -7.662) 9.789 3.685 ( 0.000 1.588 1.369) 2.097 4.038 ( 0.000 -11.908 5.231) 13.007 4.080 ( 0.000 -8.928 3.268) 9.507 4.808 ( 0.000 -7.377 9.977) 12.408 4.815 ( -0.000 -8.477 -4.802) 9.742 5.019 ( -0.000 -14.686 -2.321) 14.869 5.642 ( 0.000 1.408 11.304) 11.391 5.964 ( 0.000 0.441 6.412) 6.427 6.209 ( 0.000 19.137 5.431) 19.893 6.438 ( -0.000 6.317 -5.699) 8.508 6.656 ( -0.000 2.565 -14.344) 14.571 6.657 ( 0.000 4.526 -0.047) 4.526 7.009 ( -0.000 8.209 -10.361) 13.219 7.237 ( -0.000 3.587 -3.430) 4.963 7.422 ( 0.000 7.343 -0.373) 7.352 7.689 ( -0.000 -0.721 -8.183) 8.214 7.710 ( -0.000 -5.176 -5.901) 7.849 7.930 ( 0.000 4.308 0.506) 4.338 8.027 ( 0.000 4.247 -0.446) 4.270 8.162 ( -0.000 -11.591 -11.742) 16.499 8.565 ( 0.000 6.748 7.010) 9.730 9.366 ( 0.000 -7.866 18.222) 19.847 9.620 ( 0.000 -4.310 1.751) 4.652 12.709 ( 0.000 -5.543 10.109) 11.529 12.958 ( 0.000 -3.424 16.626) 16.975 14.410 ( 0.000 5.157 0.278) 5.165 14.729 ( -0.000 -2.689 -4.817) 5.517 15.076 ( -0.000 3.782 -7.157) 8.095 15.495 ( -0.000 4.496 -12.047) 12.859 15.820 ( -0.000 -6.859 0.479) 6.875 16.427 ( 0.000 13.843 -3.286) 14.228 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 4.714 -9.804 -22.370) 24.875 1.995 ( 3.410 -13.294 -22.009) 25.937 3.199 ( 1.918 10.316 2.911) 10.889 3.323 ( -1.254 3.221 -3.355) 4.817 3.436 ( 3.554 -2.022 -13.560) 14.163 3.631 ( -5.907 -3.335 0.772) 6.827 3.681 ( -4.310 -3.179 9.141) 10.594 4.052 ( 9.724 -9.955 3.552) 14.362 4.488 ( -8.377 -1.849 0.211) 8.581 4.787 ( 4.256 -8.569 -2.103) 9.796 4.900 ( 6.377 -5.120 9.098) 12.233 5.567 ( -1.741 -2.830 9.442) 10.010 5.980 ( 1.359 0.324 14.586) 14.653 6.332 ( -10.608 10.556 -2.838) 15.232 6.642 ( -1.367 5.326 -2.461) 6.024 6.712 ( 0.020 2.436 -10.907) 11.176 6.791 ( 1.426 4.266 -3.522) 5.713 7.277 ( 7.288 5.462 -8.485) 12.447 7.349 ( 2.157 6.981 -10.945) 13.160 7.493 ( -3.660 3.272 -0.292) 4.918 7.558 ( 3.240 -6.940 -5.690) 9.542 7.730 ( -5.771 -3.401 -15.039) 16.464 7.908 ( -4.248 3.648 -8.804) 10.434 8.064 ( 6.546 0.555 3.371) 7.383 8.154 ( 4.312 -2.730 -9.741) 10.997 8.683 ( 0.136 4.695 8.765) 9.944 9.167 ( -0.946 -8.217 21.371) 22.916 9.509 ( -2.645 -1.992 7.977) 8.637 12.606 ( -1.325 -2.101 16.619) 16.804 12.893 ( 5.106 -7.292 14.839) 17.304 14.523 ( -6.628 10.289 -2.895) 12.577 14.670 ( 1.932 -3.876 -1.117) 4.472 15.238 ( 3.883 7.015 -8.119) 11.411 15.502 ( -1.972 -3.395 -11.895) 12.526 15.696 ( 0.041 -3.441 -1.826) 3.896 16.640 ( -7.092 13.231 -5.915) 16.135 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -12.200 12.200 13.695) 22.028 2.388 ( -14.575 14.575 2.850) 20.808 2.999 ( 5.640 -5.640 -4.753) 9.286 3.096 ( 3.057 -3.057 2.900) 5.206 3.354 ( 1.694 -1.694 6.530) 6.955 3.655 ( 7.515 -7.515 -0.129) 10.628 3.673 ( -5.309 5.309 4.260) 8.633 4.020 ( 8.443 -8.443 -7.379) 14.036 4.201 ( 2.274 -2.274 5.055) 5.991 4.622 ( 12.104 -12.104 -1.924) 17.226 5.376 ( -3.020 3.020 -2.687) 5.046 5.510 ( -1.425 1.425 -5.580) 5.933 6.205 ( -0.821 0.821 7.810) 7.895 6.481 ( -0.061 0.061 -7.562) 7.562 6.530 ( -9.171 9.171 -0.092) 12.971 6.715 ( -6.392 6.392 -2.786) 9.459 6.942 ( -3.518 3.518 -1.346) 5.154 7.129 ( 0.760 -0.760 8.141) 8.211 7.191 ( -0.144 0.144 3.009) 3.016 7.359 ( 0.601 -0.601 -4.829) 4.903 7.362 ( -1.262 1.262 5.948) 6.210 7.617 ( 2.061 -2.061 5.547) 6.266 7.966 ( -11.646 11.646 3.994) 16.947 8.200 ( -5.390 5.390 11.965) 14.187 8.414 ( -3.538 3.538 0.838) 5.074 8.683 ( 3.469 -3.469 -6.148) 7.865 9.261 ( 8.889 -8.889 0.164) 12.572 9.467 ( 6.867 -6.867 -19.060) 21.391 12.796 ( 5.945 -5.945 16.199) 18.251 13.052 ( -0.913 0.913 -25.726) 25.758 14.481 ( -3.108 3.108 -0.530) 4.428 14.833 ( 2.691 -2.691 -5.898) 7.019 15.224 ( -5.207 5.207 -6.645) 9.919 15.284 ( -2.347 2.347 22.891) 23.131 15.521 ( 2.280 -2.280 7.154) 7.848 16.086 ( 6.122 -6.122 -3.590) 9.373 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -0.000 -8.191 -25.709) 26.982 1.223 ( -0.000 -13.612 -24.381) 27.924 2.317 ( -0.000 -17.250 -45.854) 48.991 3.403 ( -0.000 7.788 -5.531) 9.553 3.594 ( -0.000 0.578 -2.758) 2.818 3.605 ( 0.000 1.864 5.946) 6.232 3.932 ( 0.000 -1.774 12.890) 13.011 3.957 ( 0.000 -3.442 10.800) 11.335 4.408 ( -0.000 -8.646 -1.091) 8.715 4.831 ( 0.000 2.720 7.814) 8.274 4.897 ( 0.000 -3.054 9.684) 10.154 5.515 ( 0.000 -12.575 7.024) 14.404 6.293 ( 0.000 5.467 12.039) 13.222 6.500 ( -0.000 2.469 -10.075) 10.373 6.688 ( -0.000 4.869 -1.782) 5.185 6.718 ( 0.000 1.305 0.453) 1.382 6.780 ( -0.000 6.835 -7.711) 10.304 6.943 ( -0.000 1.818 -17.326) 17.421 7.278 ( -0.000 -4.839 -7.406) 8.847 7.304 ( -0.000 -11.561 -10.947) 15.921 7.375 ( -0.000 8.231 -7.623) 11.219 7.489 ( -0.000 -2.059 -5.538) 5.908 7.853 ( -0.000 1.047 -11.202) 11.251 8.074 ( -0.000 24.719 -11.823) 27.401 8.133 ( 0.000 -1.775 6.732) 6.962 8.912 ( 0.000 2.562 7.441) 7.870 9.329 ( 0.000 -20.834 23.891) 31.700 9.688 ( 0.000 0.239 8.841) 8.844 12.924 ( 0.000 1.032 18.684) 18.712 13.051 ( 0.000 -9.744 21.925) 23.992 14.543 ( -0.000 -3.038 -0.887) 3.165 14.801 ( -0.000 16.619 -12.052) 20.529 15.009 ( -0.000 2.540 -15.730) 15.934 15.347 ( -0.000 -3.925 -2.655) 4.739 15.541 ( -0.000 -3.927 -2.633) 4.728 16.818 ( -0.000 13.778 -10.692) 17.440 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 15.581 6.653 -10.599) 19.985 2.686 ( 13.606 12.564 -0.885) 18.541 2.843 ( -8.339 1.409 6.991) 10.973 2.945 ( -10.552 4.435 -0.116) 11.447 3.409 ( 4.534 -7.204 -7.282) 11.202 3.526 ( -2.634 -8.900 -4.791) 10.446 3.732 ( -3.630 -12.389 1.123) 12.959 3.850 ( -4.997 -13.165 10.781) 17.735 4.215 ( 4.108 -2.128 -8.138) 9.361 4.434 ( -6.646 -5.584 1.956) 8.898 5.446 ( 3.135 3.599 2.253) 5.279 5.502 ( -2.268 -0.145 2.346) 3.266 6.222 ( 1.342 1.953 -10.456) 10.721 6.470 ( -1.432 4.225 10.783) 11.669 6.689 ( 4.923 7.533 -4.878) 10.236 6.790 ( 0.919 11.349 1.357) 11.466 7.018 ( -3.298 4.467 -4.168) 6.943 7.059 ( 4.724 3.574 4.382) 7.369 7.206 ( 1.410 1.018 -0.772) 1.903 7.317 ( -3.982 0.953 4.561) 6.129 7.466 ( 6.387 -4.067 -3.815) 8.479 7.584 ( -0.711 -5.541 0.050) 5.587 8.206 ( 11.366 13.112 -1.140) 17.390 8.303 ( 3.753 5.414 -8.529) 10.777 8.423 ( -1.799 7.476 -3.121) 8.299 8.603 ( -3.856 0.268 5.582) 6.790 9.119 ( -4.774 -12.889 -4.612) 14.498 9.329 ( -6.659 -11.796 13.926) 19.428 12.692 ( -4.252 -4.052 -19.254) 20.130 13.069 ( 0.665 0.511 24.722) 24.736 14.562 ( 4.717 0.532 -1.662) 5.030 14.722 ( -7.287 1.908 1.865) 7.761 15.261 ( -3.574 4.474 -14.827) 15.894 15.354 ( 7.130 5.295 9.551) 13.042 15.586 ( 7.552 -8.586 -11.196) 16.003 15.955 ( -6.724 -5.476 8.309) 12.010 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( 2.665 -2.665 -5.913) 7.012 2.738 ( -5.745 5.745 8.364) 11.661 2.885 ( -9.230 9.230 -3.188) 13.437 3.124 ( -0.901 0.901 4.423) 4.603 3.318 ( 7.029 -7.029 -11.318) 15.064 3.321 ( 4.914 -4.914 -10.084) 12.246 3.493 ( 4.309 -4.309 5.224) 8.027 3.580 ( 6.022 -6.022 13.648) 16.087 4.262 ( 3.047 -3.047 -8.579) 9.600 4.345 ( -0.910 0.910 3.289) 3.532 5.462 ( -1.904 1.904 -0.669) 2.774 5.523 ( -0.400 0.400 3.249) 3.297 6.258 ( 0.523 -0.523 -11.679) 11.703 6.508 ( -2.304 2.304 14.466) 14.829 6.778 ( -4.929 4.929 -14.626) 16.202 6.999 ( -2.506 2.506 -2.313) 4.232 7.025 ( -6.821 6.821 1.530) 9.767 7.223 ( -1.859 1.859 -0.012) 2.630 7.225 ( 2.354 -2.354 12.541) 12.976 7.260 ( 1.569 -1.569 2.512) 3.352 7.417 ( 0.581 -0.581 -1.091) 1.366 7.523 ( 6.923 -6.923 3.282) 10.326 8.424 ( -8.671 8.671 -2.424) 12.500 8.446 ( -1.048 1.048 -9.512) 9.626 8.613 ( -2.142 2.142 7.789) 8.358 8.639 ( -3.308 3.308 6.138) 7.718 8.864 ( 7.378 -7.378 -11.088) 15.225 8.991 ( 5.717 -5.717 6.333) 10.271 12.606 ( -0.065 0.065 -21.649) 21.649 13.081 ( 0.095 -0.095 25.343) 25.343 14.618 ( 2.157 -2.157 -4.931) 5.799 14.660 ( -4.125 4.125 2.447) 6.326 15.269 ( -4.854 4.854 -12.953) 14.660 15.523 ( 3.023 -3.023 -5.216) 6.744 15.612 ( 7.263 -7.263 -2.324) 10.531 15.757 ( -1.140 1.140 17.824) 17.897 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 0.000 25.161 -0.000) 25.161 1.676 ( 0.000 25.361 -0.000) 25.361 2.631 ( 0.000 33.889 -0.000) 33.889 3.166 ( -0.000 -9.343 0.000) 9.343 3.209 ( 0.000 1.399 -0.000) 1.399 3.534 ( -0.000 -8.526 0.000) 8.526 4.201 ( 0.000 0.219 -0.000) 0.219 4.290 ( 0.000 2.995 -0.000) 2.995 4.872 ( 0.000 12.638 -0.000) 12.638 4.997 ( 0.000 3.022 -0.000) 3.022 5.390 ( -0.000 -22.318 0.000) 22.318 5.536 ( 0.000 6.275 -0.000) 6.275 6.246 ( -0.000 -16.392 0.000) 16.392 6.269 ( 0.000 3.585 -0.000) 3.585 6.372 ( -0.000 -12.443 0.000) 12.443 6.449 ( 0.000 12.448 -0.000) 12.448 6.586 ( -0.000 -7.454 0.000) 7.454 6.978 ( 0.000 3.361 -0.000) 3.361 6.999 ( 0.000 3.547 -0.000) 3.547 7.016 ( 0.000 3.409 -0.000) 3.409 7.310 ( 0.000 10.624 -0.000) 10.624 7.396 ( 0.000 6.927 -0.000) 6.927 7.522 ( -0.000 -0.657 0.000) 0.657 7.864 ( 0.000 12.967 -0.000) 12.967 8.231 ( -0.000 -3.258 0.000) 3.258 8.903 ( -0.000 -4.978 0.000) 4.978 9.660 ( -0.000 -8.345 0.000) 8.345 10.377 ( -0.000 -10.402 0.000) 10.402 13.028 ( -0.000 -10.882 0.000) 10.882 13.103 ( -0.000 -9.373 0.000) 9.373 14.353 ( -0.000 -3.809 0.000) 3.809 14.856 ( 0.000 9.647 -0.000) 9.647 15.180 ( 0.000 18.503 -0.000) 18.503 15.187 ( -0.000 -5.379 0.000) 5.379 15.622 ( 0.000 4.554 -0.000) 4.554 15.926 ( -0.000 -2.695 0.000) 2.695 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( -2.571 24.099 -0.000) 24.236 2.211 ( 6.398 20.834 -0.000) 21.794 3.000 ( -0.579 -6.304 0.000) 6.330 3.233 ( 3.226 11.466 -0.000) 11.911 3.237 ( 0.383 1.336 -0.000) 1.390 3.312 ( -2.032 -3.594 0.000) 4.129 4.119 ( -5.279 -7.162 0.000) 8.898 4.311 ( -0.575 0.267 -0.000) 0.634 4.651 ( -29.629 13.299 -0.000) 32.476 4.916 ( -5.480 -18.311 0.000) 19.114 5.297 ( 4.367 10.933 -0.000) 11.772 5.788 ( -7.837 -15.681 0.000) 17.530 5.791 ( 9.775 3.211 0.000) 10.289 6.118 ( 11.889 -19.271 0.000) 22.643 6.492 ( 6.500 3.786 0.000) 7.522 6.565 ( -0.221 3.159 -0.000) 3.167 6.664 ( 0.603 9.002 -0.000) 9.022 7.077 ( 3.502 6.829 -0.000) 7.675 7.159 ( 7.139 4.477 0.000) 8.427 7.180 ( 7.736 1.721 0.000) 7.925 7.528 ( 0.999 6.654 -0.000) 6.728 7.530 ( -0.575 8.510 -0.000) 8.530 7.616 ( 4.422 9.045 -0.000) 10.069 8.089 ( -2.141 9.478 -0.000) 9.717 8.178 ( 3.577 -3.916 0.000) 5.304 8.792 ( -0.920 -5.532 0.000) 5.608 9.397 ( -5.575 -12.106 0.000) 13.328 10.086 ( -5.582 -12.956 0.000) 14.107 12.595 ( -11.624 -8.425 -0.000) 14.356 13.180 ( 15.914 -10.545 0.000) 19.091 14.307 ( 1.475 -2.799 0.000) 3.163 14.994 ( -4.941 10.292 -0.000) 11.417 15.063 ( -1.027 -5.447 0.000) 5.543 15.574 ( -9.147 3.696 -0.000) 9.866 15.579 ( 0.101 18.524 -0.000) 18.524 15.966 ( 6.043 -2.474 0.000) 6.530 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -0.381 21.633 -0.000) 21.636 2.708 ( 8.425 12.372 -0.000) 14.968 2.897 ( 0.483 -3.671 0.000) 3.703 3.047 ( -3.731 -5.994 0.000) 7.060 3.297 ( 0.344 2.865 -0.000) 2.886 3.422 ( -5.401 -0.185 -0.000) 5.404 3.681 ( -8.407 -15.506 0.000) 17.638 4.317 ( -0.273 0.617 -0.000) 0.675 4.460 ( -23.218 21.249 -0.000) 31.474 4.470 ( -11.303 -8.806 -0.000) 14.329 5.427 ( -0.174 -11.685 0.000) 11.686 5.487 ( 3.383 1.066 0.000) 3.547 6.062 ( 4.088 9.033 -0.000) 9.914 6.086 ( 20.908 -18.639 0.000) 28.010 6.468 ( -3.118 -3.694 -0.000) 4.834 6.685 ( 3.752 4.401 0.000) 5.784 6.895 ( 4.019 5.230 0.000) 6.596 7.224 ( 1.840 2.756 -0.000) 3.314 7.275 ( 0.559 -0.792 0.000) 0.969 7.486 ( 0.247 12.863 -0.000) 12.866 7.725 ( 2.036 8.175 -0.000) 8.425 7.744 ( 1.312 10.292 -0.000) 10.375 8.030 ( 20.415 8.109 0.000) 21.967 8.107 ( 3.978 -2.839 0.000) 4.887 8.281 ( -0.781 5.986 -0.000) 6.037 8.644 ( -2.648 -4.875 0.000) 5.548 8.982 ( -8.152 -13.780 0.000) 16.010 9.639 ( -10.943 -14.190 -0.000) 17.919 12.277 ( -6.443 -4.552 -0.000) 7.889 13.272 ( 15.507 -12.088 0.000) 19.662 14.288 ( 0.789 -1.482 0.000) 1.679 14.946 ( -1.185 -3.450 0.000) 3.648 15.081 ( -6.834 9.996 -0.000) 12.109 15.495 ( -6.344 4.361 -0.000) 7.698 15.881 ( -5.281 16.020 -0.000) 16.868 16.008 ( 3.990 -3.385 0.000) 5.233 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( 2.429 -2.429 0.000) 3.435 2.872 ( -8.751 8.751 -0.000) 12.375 2.938 ( 0.338 -0.338 0.000) 0.478 3.015 ( 8.780 -8.780 0.000) 12.417 3.144 ( -7.673 7.673 -0.000) 10.851 3.250 ( -5.721 5.721 -0.000) 8.091 3.546 ( 2.237 -2.237 0.000) 3.164 4.196 ( -5.500 5.500 -0.000) 7.778 4.333 ( 0.871 -0.871 0.000) 1.231 4.466 ( -19.485 19.485 -0.000) 27.556 5.308 ( 6.416 -6.416 0.000) 9.074 5.526 ( 2.974 -2.974 0.000) 4.206 6.123 ( 21.293 -21.293 0.000) 30.112 6.251 ( -6.973 6.973 -0.000) 9.861 6.341 ( 3.614 -3.614 0.000) 5.112 6.800 ( 1.086 -1.086 0.000) 1.536 6.991 ( -1.234 1.234 -0.000) 1.745 7.242 ( -0.939 0.939 -0.000) 1.328 7.266 ( -0.291 0.291 -0.000) 0.412 7.630 ( -9.025 9.025 -0.000) 12.764 7.834 ( -1.363 1.363 -0.000) 1.928 7.867 ( -1.471 1.471 -0.000) 2.080 8.199 ( -5.808 5.808 -0.000) 8.214 8.323 ( 2.837 -2.837 0.000) 4.012 8.444 ( 9.545 -9.545 0.000) 13.498 8.583 ( 1.936 -1.936 0.000) 2.739 8.678 ( 3.134 -3.134 0.000) 4.433 9.254 ( -2.116 2.116 -0.000) 2.992 12.165 ( -0.603 0.603 -0.000) 0.853 13.307 ( 13.962 -13.962 0.000) 19.746 14.280 ( 0.536 -0.536 0.000) 0.758 14.896 ( 0.515 -0.515 0.000) 0.728 15.114 ( -8.605 8.605 -0.000) 12.169 15.480 ( -4.859 4.859 -0.000) 6.872 15.992 ( -11.340 11.340 -0.000) 16.038 16.009 ( 3.675 -3.675 0.000) 5.198 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 0.000 15.368 -0.586) 15.379 2.626 ( -0.000 -7.385 -16.233) 17.833 2.642 ( 0.000 18.777 3.005) 19.016 2.989 ( -0.000 -10.434 -13.790) 17.292 3.453 ( 0.000 -0.489 12.722) 12.731 3.525 ( 0.000 7.253 5.337) 9.005 4.126 ( 0.000 -4.696 2.675) 5.405 4.218 ( -0.000 -8.609 1.703) 8.775 4.764 ( 0.000 -7.569 6.592) 10.037 5.269 ( -0.000 -10.836 -10.033) 14.768 5.379 ( 0.000 5.454 0.773) 5.508 5.429 ( -0.000 -14.196 -3.541) 14.631 5.688 ( 0.000 16.220 6.792) 17.585 5.853 ( 0.000 -6.341 10.792) 12.517 6.513 ( -0.000 7.665 -11.692) 13.981 6.543 ( 0.000 1.257 2.306) 2.627 6.826 ( -0.000 7.419 -9.240) 11.850 7.018 ( -0.000 6.828 -9.917) 12.040 7.189 ( 0.000 4.084 0.105) 4.085 7.206 ( 0.000 5.227 8.956) 10.370 7.697 ( -0.000 7.157 -3.060) 7.783 7.719 ( 0.000 5.801 5.998) 8.344 7.848 ( 0.000 9.364 6.400) 11.342 7.963 ( -0.000 -8.326 -2.798) 8.783 8.340 ( 0.000 9.699 0.369) 9.706 8.589 ( -0.000 -7.772 -9.855) 12.551 9.285 ( 0.000 -11.540 9.702) 15.076 9.815 ( -0.000 -10.927 -5.092) 12.055 12.703 ( 0.000 -9.592 7.439) 12.139 12.810 ( 0.000 -6.030 7.155) 9.357 14.316 ( 0.000 0.967 2.651) 2.822 14.900 ( -0.000 -3.655 -5.948) 6.981 15.109 ( -0.000 5.857 -6.527) 8.770 15.615 ( -0.000 7.753 -12.833) 14.993 15.874 ( 0.000 -5.102 6.178) 8.012 16.104 ( 0.000 15.480 5.701) 16.497 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 0.936 -7.530 -19.651) 21.065 2.633 ( 2.213 -9.649 -17.064) 19.728 2.948 ( 0.726 9.198 1.716) 9.384 3.019 ( 0.345 15.091 3.296) 15.451 3.435 ( 2.312 -3.006 10.890) 11.532 3.586 ( -2.539 0.601 5.264) 5.875 3.777 ( -11.944 -6.350 4.621) 14.295 4.202 ( 6.970 -5.085 0.115) 8.628 4.554 ( -9.234 -4.241 0.818) 10.195 5.076 ( 1.304 -13.665 -2.869) 14.024 5.103 ( 7.790 -12.219 -12.062) 18.854 5.339 ( -12.594 8.608 6.603) 16.622 5.731 ( 2.422 -3.884 14.973) 15.657 6.152 ( 2.988 9.097 2.025) 9.787 6.534 ( -3.387 4.222 -0.897) 5.487 6.735 ( 2.102 6.928 -3.365) 7.983 6.909 ( -1.722 4.671 -11.715) 12.729 7.237 ( 2.828 5.312 -0.649) 6.053 7.310 ( 1.807 6.102 -0.878) 6.424 7.454 ( 9.474 8.393 -6.844) 14.389 7.801 ( 1.452 -7.300 -3.003) 8.025 7.843 ( -1.768 8.460 -6.539) 10.837 7.899 ( 8.475 4.004 6.087) 11.176 8.023 ( 0.069 5.278 1.340) 5.446 8.408 ( -0.153 -5.439 -7.332) 9.130 8.503 ( -0.415 4.018 -3.234) 5.174 8.999 ( -4.352 -11.202 15.306) 19.460 9.535 ( -5.077 -10.538 1.333) 11.772 12.422 ( -6.456 -5.063 10.017) 12.948 12.833 ( 10.715 -8.681 7.230) 15.571 14.369 ( -2.670 5.769 0.825) 6.410 14.804 ( 0.610 -4.704 -3.243) 5.746 15.242 ( -0.536 6.910 -6.896) 9.777 15.689 ( -2.143 2.536 -3.779) 5.031 15.793 ( 1.805 -4.654 -2.056) 5.398 16.387 ( -6.079 17.111 0.298) 18.161 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 6.661 -6.661 -19.023) 21.228 2.532 ( 5.027 -5.027 -23.057) 24.128 3.054 ( 1.503 -1.503 14.168) 14.327 3.220 ( -7.562 7.562 -0.616) 10.712 3.452 ( -2.990 2.990 3.493) 5.485 3.505 ( 2.490 -2.490 7.231) 8.043 3.603 ( -4.195 4.195 5.640) 8.186 4.234 ( 4.463 -4.463 -2.429) 6.763 4.363 ( -4.012 4.012 -0.830) 5.734 4.948 ( 6.293 -6.293 -3.300) 9.492 5.073 ( 11.823 -11.823 -10.315) 19.646 5.295 ( -10.872 10.872 6.019) 16.512 5.723 ( 5.483 -5.483 17.353) 19.006 6.245 ( -1.792 1.792 -0.331) 2.556 6.556 ( -6.382 6.382 0.905) 9.071 6.833 ( -2.037 2.037 -1.258) 3.143 6.945 ( -2.282 2.282 -12.791) 13.192 7.305 ( -2.035 2.035 -0.356) 2.899 7.383 ( -3.193 3.193 4.685) 6.507 7.728 ( 4.373 -4.373 -4.794) 7.825 7.823 ( 0.216 -0.216 -12.078) 12.082 7.829 ( -4.352 4.352 -12.515) 13.947 7.996 ( 1.106 -1.106 -6.063) 6.261 8.119 ( 4.890 -4.890 0.833) 6.966 8.406 ( 3.716 -3.716 2.802) 5.956 8.537 ( -3.072 3.072 -3.112) 5.344 8.780 ( 1.484 -1.484 18.150) 18.271 9.326 ( 0.322 -0.322 6.010) 6.028 12.301 ( -0.505 0.505 10.845) 10.868 12.854 ( 10.249 -10.249 6.661) 15.952 14.405 ( -6.237 6.237 0.299) 8.825 14.762 ( 2.644 -2.644 -3.428) 5.073 15.322 ( -4.365 4.365 -3.852) 7.276 15.686 ( -1.976 1.976 1.381) 3.117 15.755 ( 4.416 -4.416 -8.246) 10.344 16.504 ( -13.065 13.065 -1.764) 18.560 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -0.000 -9.944 -24.411) 26.359 1.963 ( -0.000 -15.451 -21.499) 26.475 3.178 ( 0.000 11.162 2.289) 11.394 3.311 ( -0.000 -4.583 -16.785) 17.399 3.417 ( -0.000 6.883 -2.073) 7.189 3.704 ( 0.000 0.496 0.341) 0.602 3.765 ( 0.000 -12.827 10.932) 16.854 3.900 ( 0.000 -8.212 4.288) 9.264 4.616 ( -0.000 -11.022 2.043) 11.210 4.721 ( 0.000 -1.598 0.602) 1.708 4.821 ( 0.000 -5.428 4.606) 7.119 5.570 ( 0.000 -7.505 8.917) 11.654 5.968 ( 0.000 0.540 14.828) 14.838 6.537 ( 0.000 12.373 2.105) 12.551 6.601 ( -0.000 8.172 -4.624) 9.390 6.706 ( -0.000 2.382 -13.955) 14.157 6.768 ( -0.000 6.645 -4.920) 8.268 7.154 ( -0.000 6.413 -12.599) 14.137 7.355 ( -0.000 7.878 -6.835) 10.430 7.516 ( -0.000 -2.715 -2.599) 3.758 7.546 ( -0.000 -2.606 -2.120) 3.360 7.789 ( -0.000 0.124 -17.676) 17.677 7.976 ( -0.000 -0.247 -8.517) 8.520 7.985 ( 0.000 0.959 5.088) 5.178 8.088 ( -0.000 1.964 -8.509) 8.733 8.678 ( 0.000 4.431 8.080) 9.215 9.181 ( 0.000 -10.566 20.714) 23.254 9.538 ( 0.000 -3.607 8.403) 9.144 12.626 ( 0.000 -2.824 13.252) 13.550 12.832 ( 0.000 -8.469 19.869) 21.599 14.606 ( 0.000 13.746 -2.431) 13.960 14.648 ( -0.000 -4.358 -2.212) 4.887 15.179 ( -0.000 5.532 -11.172) 12.466 15.537 ( -0.000 -0.548 -10.175) 10.190 15.690 ( -0.000 -6.004 -1.000) 6.087 16.715 ( -0.000 14.260 -6.300) 15.590 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 5.446 -5.446 -24.394) 25.581 1.783 ( 7.566 -7.566 -25.700) 27.838 3.233 ( 6.239 -6.239 -33.206) 34.358 3.338 ( -2.670 2.670 11.582) 12.181 3.439 ( -1.056 1.056 -0.046) 1.493 3.652 ( -2.610 2.610 2.854) 4.666 3.672 ( -1.755 1.755 9.750) 10.061 3.859 ( 7.939 -7.939 2.668) 11.540 4.451 ( 2.076 -2.076 0.716) 3.022 4.689 ( 0.756 -0.756 0.101) 1.073 4.818 ( 3.743 -3.743 8.655) 10.146 5.465 ( 5.478 -5.478 6.113) 9.868 5.982 ( -0.088 0.088 18.231) 18.232 6.564 ( -10.617 10.617 -2.314) 15.192 6.707 ( -1.606 1.606 -7.536) 7.871 6.750 ( -0.866 0.866 -6.490) 6.604 6.875 ( -4.452 4.452 -6.755) 9.234 7.366 ( 2.534 -2.534 -17.846) 18.202 7.409 ( -3.296 3.296 -2.893) 5.486 7.446 ( 3.643 -3.643 -6.032) 7.932 7.571 ( -2.333 2.333 -3.440) 4.766 7.609 ( 2.341 -2.341 -14.625) 14.995 8.017 ( 2.059 -2.059 5.606) 6.317 8.091 ( -7.839 7.839 -4.373) 11.918 8.118 ( 0.768 -0.768 -14.586) 14.627 8.745 ( -1.226 1.226 9.414) 9.572 9.011 ( 6.386 -6.386 19.939) 21.889 9.485 ( 0.547 -0.547 11.578) 11.604 12.583 ( 0.185 -0.185 17.240) 17.242 12.741 ( 6.823 -6.823 16.407) 19.034 14.600 ( 2.425 -2.425 -2.185) 4.067 14.765 ( -12.054 12.054 -2.836) 17.281 15.372 ( -1.980 1.980 -5.043) 5.769 15.390 ( 2.630 -2.630 -13.904) 14.393 15.636 ( 3.184 -3.184 -2.670) 5.235 16.873 ( -9.065 9.065 -6.481) 14.365 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.000 0.000 -27.642) 27.642 1.075 ( -0.000 0.000 -27.642) 27.642 2.128 ( -0.000 0.000 -52.657) 52.657 3.477 ( -0.000 0.000 -14.018) 14.018 3.613 ( 0.000 -0.000 7.297) 7.297 3.613 ( 0.000 -0.000 7.297) 7.297 3.922 ( 0.000 -0.000 11.385) 11.385 3.922 ( 0.000 -0.000 11.385) 11.385 4.312 ( -0.000 0.000 -2.278) 2.278 4.866 ( 0.000 -0.000 8.747) 8.747 4.866 ( 0.000 -0.000 8.747) 8.747 5.365 ( 0.000 -0.000 2.579) 2.579 6.344 ( 0.000 -0.000 16.584) 16.584 6.529 ( -0.000 0.000 -9.600) 9.600 6.722 ( -0.000 0.000 -1.167) 1.167 6.722 ( -0.000 0.000 -1.167) 1.167 6.963 ( -0.000 0.000 -18.933) 18.933 6.963 ( -0.000 0.000 -18.933) 18.933 7.078 ( -0.000 0.000 -2.178) 2.178 7.235 ( -0.000 0.000 -7.387) 7.387 7.470 ( -0.000 0.000 -7.328) 7.328 7.470 ( -0.000 0.000 -7.328) 7.328 7.861 ( -0.000 0.000 -10.653) 10.653 8.109 ( 0.000 -0.000 7.326) 7.326 8.510 ( 0.000 -0.000 5.018) 5.018 8.939 ( 0.000 -0.000 7.374) 7.374 8.939 ( 0.000 -0.000 7.374) 7.374 9.690 ( 0.000 -0.000 9.769) 9.769 12.936 ( 0.000 -0.000 20.031) 20.031 12.936 ( 0.000 -0.000 20.031) 20.031 14.510 ( -0.000 0.000 -1.199) 1.199 15.038 ( -0.000 0.000 -17.195) 17.195 15.038 ( -0.000 0.000 -17.195) 17.195 15.253 ( 0.000 -0.000 4.910) 4.910 15.499 ( -0.000 0.000 -2.002) 2.002 16.986 ( -0.000 0.000 -4.995) 4.995 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( 8.832 8.832 -8.342) 15.020 2.824 ( -2.311 -2.311 6.051) 6.878 2.957 ( 12.835 12.835 2.645) 18.343 3.018 ( -0.749 -0.749 -5.097) 5.206 3.296 ( -1.871 -1.871 -6.953) 7.440 3.316 ( -7.767 -7.767 -11.865) 16.169 3.555 ( -7.857 -7.857 7.570) 13.445 3.604 ( -8.030 -8.030 15.197) 18.972 4.216 ( 1.531 1.531 -9.956) 10.189 4.370 ( -1.730 -1.730 2.496) 3.495 5.492 ( -0.927 -0.927 -0.056) 1.313 5.505 ( 2.046 2.046 3.726) 4.718 6.245 ( 0.744 0.744 -12.155) 12.200 6.521 ( 0.924 0.924 14.965) 15.022 6.804 ( 2.747 2.747 -14.722) 15.226 6.979 ( 5.258 5.258 -2.975) 8.010 7.087 ( 0.819 0.819 3.997) 4.162 7.106 ( 4.368 4.368 8.071) 10.164 7.226 ( 1.178 1.178 0.480) 1.734 7.344 ( -2.310 -2.310 8.680) 9.274 7.400 ( 0.547 0.547 -2.861) 2.964 7.469 ( -4.231 -4.231 -2.620) 6.532 8.409 ( 4.556 4.556 -11.183) 12.906 8.473 ( 10.819 10.819 0.820) 15.323 8.541 ( 4.008 4.008 -1.827) 5.955 8.604 ( 0.620 0.620 4.283) 4.372 8.880 ( -9.045 -9.045 -4.414) 13.531 9.092 ( -11.043 -11.043 11.864) 19.613 12.629 ( -2.143 -2.143 -21.187) 21.403 13.077 ( 0.310 0.310 26.895) 26.899 14.581 ( 1.408 1.408 -4.476) 4.899 14.722 ( -1.753 -1.753 4.965) 5.549 15.351 ( 0.893 0.893 -24.146) 24.179 15.442 ( 0.150 0.150 -3.768) 3.774 15.480 ( 4.768 4.768 6.374) 9.279 15.841 ( -5.623 -5.623 13.483) 15.654 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 0.000 21.822 -0.000) 21.822 2.162 ( 0.000 22.942 -0.000) 22.942 3.007 ( -0.000 -6.651 0.000) 6.651 3.179 ( 0.000 19.691 -0.000) 19.691 3.232 ( 0.000 0.868 -0.000) 0.868 3.349 ( -0.000 -9.192 0.000) 9.192 4.178 ( -0.000 -2.655 0.000) 2.655 4.316 ( -0.000 -1.390 0.000) 1.390 4.966 ( -0.000 -18.695 0.000) 18.695 5.117 ( 0.000 11.113 -0.000) 11.113 5.185 ( 0.000 15.814 -0.000) 15.814 5.612 ( 0.000 1.592 -0.000) 1.592 5.884 ( -0.000 -19.359 0.000) 19.359 5.989 ( -0.000 -21.304 0.000) 21.304 6.390 ( 0.000 7.385 -0.000) 7.385 6.585 ( 0.000 3.416 -0.000) 3.416 6.690 ( 0.000 11.661 -0.000) 11.661 7.010 ( 0.000 0.764 -0.000) 0.764 7.075 ( 0.000 4.015 -0.000) 4.015 7.089 ( 0.000 3.779 -0.000) 3.779 7.530 ( 0.000 10.951 -0.000) 10.951 7.536 ( 0.000 6.924 -0.000) 6.924 7.573 ( 0.000 5.804 -0.000) 5.804 8.117 ( 0.000 12.062 -0.000) 12.062 8.136 ( -0.000 -6.144 0.000) 6.144 8.801 ( -0.000 -5.043 0.000) 5.043 9.454 ( -0.000 -12.143 0.000) 12.143 10.143 ( -0.000 -12.761 0.000) 12.761 12.815 ( -0.000 -10.178 0.000) 10.178 12.916 ( -0.000 -9.102 0.000) 9.102 14.292 ( -0.000 -1.938 0.000) 1.938 15.044 ( 0.000 8.896 -0.000) 8.896 15.071 ( -0.000 -6.110 0.000) 6.110 15.578 ( 0.000 20.854 -0.000) 20.854 15.711 ( 0.000 4.076 -0.000) 4.076 15.864 ( -0.000 -3.362 0.000) 3.362 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 4.436 14.690 -0.000) 15.345 2.583 ( -1.090 20.818 -0.000) 20.847 2.892 ( 0.042 -4.552 0.000) 4.552 3.112 ( -2.468 -8.896 0.000) 9.232 3.260 ( 2.240 0.678 0.000) 2.340 3.469 ( -0.369 5.872 -0.000) 5.883 3.907 ( -12.443 -12.573 -0.000) 17.689 4.282 ( 3.585 -3.302 0.000) 4.874 4.650 ( -5.549 -8.125 0.000) 9.839 4.980 ( -26.104 17.467 -0.000) 31.409 5.444 ( 0.143 3.263 -0.000) 3.266 5.450 ( -1.878 -17.411 0.000) 17.511 5.726 ( 13.724 -19.274 0.000) 23.661 5.918 ( 10.895 9.469 0.000) 14.435 6.515 ( -0.809 -0.395 -0.000) 0.900 6.657 ( -0.841 5.624 -0.000) 5.687 6.850 ( -0.917 9.456 -0.000) 9.500 7.184 ( 1.847 4.003 -0.000) 4.408 7.222 ( 4.385 2.301 0.000) 4.952 7.323 ( 15.839 11.287 0.000) 19.449 7.691 ( -0.582 9.382 -0.000) 9.400 7.698 ( 2.499 8.081 -0.000) 8.459 7.799 ( 3.810 8.547 -0.000) 9.358 8.018 ( 3.109 -7.944 0.000) 8.531 8.323 ( -2.021 9.886 -0.000) 10.091 8.687 ( -1.580 -4.792 0.000) 5.046 9.120 ( -5.080 -15.328 0.000) 16.148 9.810 ( -5.861 -14.277 0.000) 15.434 12.441 ( -9.709 -6.838 -0.000) 11.875 12.967 ( 14.529 -10.503 0.000) 17.928 14.286 ( -0.335 1.048 -0.000) 1.101 14.951 ( 0.346 -5.658 0.000) 5.668 15.180 ( -3.128 8.229 -0.000) 8.803 15.639 ( -7.566 2.636 -0.000) 8.012 15.912 ( 5.516 -2.843 0.000) 6.206 15.973 ( -3.487 20.307 -0.000) 20.604 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 1.932 -3.003 0.000) 3.571 2.826 ( 6.879 -1.885 0.000) 7.133 2.934 ( -0.355 -3.382 0.000) 3.400 2.966 ( -1.518 15.229 -0.000) 15.304 3.337 ( -3.903 1.622 -0.000) 4.226 3.409 ( -8.080 -0.589 -0.000) 8.101 3.489 ( -2.308 -2.578 -0.000) 3.460 4.299 ( 2.764 -2.080 0.000) 3.459 4.365 ( -9.846 -1.866 -0.000) 10.021 4.885 ( -21.550 20.121 -0.000) 29.483 5.191 ( 5.042 -11.332 0.000) 12.403 5.467 ( 2.443 -2.351 0.000) 3.391 5.698 ( 20.018 -19.370 0.000) 27.855 6.218 ( 4.909 3.754 0.000) 6.180 6.426 ( -6.809 2.320 -0.000) 7.193 6.773 ( 0.910 4.131 -0.000) 4.230 7.010 ( -0.778 5.886 -0.000) 5.937 7.268 ( 0.119 1.863 -0.000) 1.866 7.270 ( -1.168 0.350 -0.000) 1.220 7.746 ( -1.435 12.437 -0.000) 12.519 7.853 ( 1.747 -1.356 0.000) 2.212 7.878 ( -2.888 6.567 -0.000) 7.174 8.099 ( 11.645 5.112 0.000) 12.718 8.116 ( 19.065 -0.310 0.000) 19.068 8.394 ( -6.685 2.755 -0.000) 7.231 8.573 ( -0.940 -2.138 0.000) 2.336 8.705 ( -4.082 -12.141 0.000) 12.809 9.384 ( -8.063 -10.211 -0.000) 13.011 12.209 ( -3.847 -2.159 -0.000) 4.411 13.027 ( 13.800 -12.178 0.000) 18.405 14.301 ( -2.400 2.902 -0.000) 3.766 14.874 ( 1.608 -3.676 0.000) 4.013 15.251 ( -5.130 6.960 -0.000) 8.646 15.584 ( -5.204 4.425 -0.000) 6.830 15.929 ( 4.131 -4.406 0.000) 6.040 16.213 ( -10.119 16.454 -0.000) 19.317 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -0.000 -7.838 -22.685) 24.001 2.600 ( -0.000 -8.749 -13.607) 16.177 2.945 ( 0.000 6.797 -1.064) 6.879 3.015 ( 0.000 17.108 3.627) 17.488 3.407 ( 0.000 -4.591 14.089) 14.818 3.613 ( 0.000 2.078 4.127) 4.621 4.015 ( 0.000 -6.957 0.532) 6.977 4.015 ( -0.000 -8.094 1.961) 8.329 4.661 ( 0.000 -3.787 4.844) 6.149 4.996 ( -0.000 -12.922 -13.458) 18.658 5.067 ( -0.000 -17.490 -1.998) 17.604 5.463 ( 0.000 1.404 7.199) 7.335 5.747 ( 0.000 -5.345 13.470) 14.492 6.125 ( 0.000 21.968 3.175) 22.196 6.567 ( -0.000 3.426 -3.084) 4.609 6.707 ( -0.000 9.180 -6.813) 11.432 6.939 ( -0.000 4.044 -14.320) 14.880 7.178 ( -0.000 8.506 -6.459) 10.680 7.290 ( 0.000 6.300 -1.192) 6.412 7.341 ( 0.000 7.892 6.340) 10.123 7.785 ( -0.000 -8.960 -2.843) 9.400 7.814 ( 0.000 3.514 5.438) 6.475 7.863 ( -0.000 9.001 -6.933) 11.361 8.030 ( 0.000 8.622 4.782) 9.859 8.410 ( -0.000 -10.184 -13.823) 17.169 8.509 ( 0.000 6.907 -1.130) 6.999 9.045 ( 0.000 -11.932 15.419) 19.496 9.588 ( -0.000 -11.416 1.373) 11.498 12.535 ( 0.000 -7.103 7.211) 10.122 12.676 ( 0.000 -7.367 11.252) 13.449 14.401 ( 0.000 7.681 0.621) 7.706 14.797 ( -0.000 -5.544 -2.530) 6.094 15.245 ( -0.000 6.671 -8.868) 11.097 15.713 ( -0.000 2.226 -9.381) 9.641 15.774 ( 0.000 -4.794 3.796) 6.114 16.449 ( 0.000 17.970 0.365) 17.974 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 1.174 -8.287 -21.860) 23.408 2.438 ( 4.492 -8.757 -23.563) 25.536 3.037 ( -0.437 0.268 14.192) 14.202 3.292 ( -0.410 6.509 2.856) 7.120 3.374 ( 5.931 1.332 12.515) 13.914 3.572 ( -4.917 -1.435 4.482) 6.806 3.736 ( -8.065 1.652 -4.089) 9.192 4.100 ( 8.506 -4.784 -6.839) 11.917 4.479 ( -6.538 -3.289 0.542) 7.339 4.829 ( 4.512 -10.049 -1.248) 11.086 4.877 ( 7.395 -8.870 -7.936) 14.012 5.428 ( -2.087 -0.103 5.143) 5.551 5.653 ( 1.558 -3.687 18.157) 18.593 6.365 ( -9.223 11.834 -0.687) 15.020 6.647 ( -2.293 5.664 0.130) 6.112 6.869 ( -1.536 6.332 -4.002) 7.647 6.984 ( -1.543 2.762 -14.847) 15.180 7.344 ( -1.544 5.734 -1.267) 6.072 7.436 ( -1.683 6.081 4.834) 7.949 7.613 ( 10.274 5.801 -10.250) 15.629 7.647 ( 4.187 -6.270 -4.075) 8.570 7.931 ( 3.875 -0.743 0.652) 3.999 8.015 ( -2.800 6.544 -7.746) 10.520 8.069 ( -3.732 -1.940 -7.032) 8.194 8.302 ( 5.647 -1.272 -1.595) 6.004 8.591 ( -1.869 3.148 -2.187) 4.264 8.797 ( -1.866 -8.500 17.520) 19.562 9.349 ( -1.693 -7.529 7.987) 11.106 12.343 ( -3.684 -2.639 9.990) 10.970 12.653 ( 9.377 -8.977 9.304) 15.972 14.543 ( -6.548 10.907 0.118) 12.722 14.715 ( 1.819 -3.797 -2.789) 5.050 15.371 ( -0.439 5.726 -5.554) 7.989 15.692 ( 1.511 -5.130 -3.974) 6.663 15.710 ( -0.400 -0.519 -2.886) 2.960 16.717 ( -7.592 14.939 -2.365) 16.924 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -0.000 -5.919 -26.602) 27.252 1.701 ( -0.000 -9.831 -25.118) 26.974 3.162 ( -0.000 -6.860 -39.823) 40.410 3.349 ( 0.000 5.617 10.058) 11.520 3.464 ( 0.000 -4.675 9.532) 10.617 3.666 ( 0.000 3.417 11.822) 12.306 3.711 ( 0.000 0.280 2.214) 2.232 3.773 ( -0.000 -4.008 -2.200) 4.572 4.424 ( -0.000 -7.207 -0.398) 7.218 4.719 ( 0.000 0.740 4.101) 4.167 4.751 ( 0.000 -2.085 5.588) 5.964 5.402 ( 0.000 -7.692 4.763) 9.047 5.983 ( 0.000 0.732 19.101) 19.115 6.697 ( -0.000 4.300 -2.276) 4.865 6.714 ( -0.000 3.019 -1.010) 3.183 6.747 ( -0.000 1.360 -11.584) 11.663 6.946 ( -0.000 10.764 -7.859) 13.328 7.273 ( -0.000 4.970 -16.402) 17.139 7.403 ( -0.000 -4.482 -5.593) 7.167 7.494 ( -0.000 -7.930 -7.971) 11.244 7.526 ( -0.000 8.186 -7.622) 11.185 7.656 ( -0.000 -4.640 -12.180) 13.034 7.969 ( 0.000 -2.295 9.299) 9.578 8.111 ( -0.000 0.433 -14.360) 14.367 8.198 ( 0.000 14.735 -2.700) 14.980 8.744 ( 0.000 2.216 9.643) 9.894 8.946 ( 0.000 -12.325 17.313) 21.252 9.481 ( 0.000 -1.985 12.656) 12.811 12.589 ( 0.000 -1.028 15.576) 15.610 12.660 ( 0.000 -7.349 18.080) 19.517 14.575 ( -0.000 -2.686 -2.305) 3.539 14.921 ( 0.000 16.237 -1.475) 16.304 15.282 ( -0.000 4.400 -12.197) 12.966 15.468 ( -0.000 -6.317 -8.821) 10.850 15.582 ( -0.000 -4.528 -1.618) 4.808 16.970 ( -0.000 10.130 -5.860) 11.703 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( 0.000 16.056 -0.000) 16.056 2.596 ( 0.000 19.939 -0.000) 19.939 2.892 ( -0.000 -4.764 0.000) 4.764 3.138 ( -0.000 -10.144 0.000) 10.144 3.235 ( -0.000 -1.126 0.000) 1.126 3.468 ( 0.000 8.541 -0.000) 8.541 4.099 ( -0.000 -4.720 0.000) 4.720 4.190 ( -0.000 -11.053 0.000) 11.053 4.700 ( -0.000 -7.218 0.000) 7.218 5.291 ( 0.000 5.620 -0.000) 5.620 5.481 ( -0.000 -20.293 0.000) 20.293 5.575 ( -0.000 -19.287 0.000) 19.287 5.602 ( 0.000 24.182 -0.000) 24.182 5.619 ( -0.000 -0.651 0.000) 0.651 6.513 ( 0.000 4.207 -0.000) 4.207 6.680 ( 0.000 5.740 -0.000) 5.740 6.921 ( 0.000 11.205 -0.000) 11.205 7.072 ( 0.000 6.498 -0.000) 6.498 7.158 ( 0.000 4.092 -0.000) 4.092 7.168 ( 0.000 4.069 -0.000) 4.069 7.670 ( 0.000 6.311 -0.000) 6.311 7.734 ( 0.000 9.488 -0.000) 9.488 7.743 ( 0.000 10.077 -0.000) 10.077 7.989 ( -0.000 -8.282 0.000) 8.282 8.345 ( 0.000 10.468 -0.000) 10.468 8.704 ( -0.000 -4.550 0.000) 4.550 9.173 ( -0.000 -15.755 0.000) 15.755 9.870 ( -0.000 -14.285 0.000) 14.285 12.622 ( -0.000 -8.843 0.000) 8.843 12.737 ( -0.000 -8.758 0.000) 8.758 14.291 ( 0.000 2.207 -0.000) 2.207 14.945 ( -0.000 -6.282 0.000) 6.282 15.211 ( 0.000 7.631 -0.000) 7.631 15.780 ( 0.000 2.645 -0.000) 2.645 15.793 ( -0.000 -3.640 0.000) 3.640 16.010 ( 0.000 21.769 -0.000) 21.769 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( 0.765 1.715 -0.000) 1.878 2.793 ( 0.913 -3.677 0.000) 3.789 2.938 ( -0.105 -8.002 0.000) 8.002 2.982 ( -0.438 16.945 -0.000) 16.951 3.239 ( 7.095 -3.495 0.000) 7.909 3.534 ( -4.064 1.265 -0.000) 4.256 3.717 ( -14.348 -3.885 -0.000) 14.865 4.202 ( 7.189 -3.497 0.000) 7.995 4.545 ( -6.946 -3.646 -0.000) 7.845 5.111 ( 2.712 -15.718 0.000) 15.951 5.265 ( -12.333 9.016 -0.000) 15.277 5.360 ( 12.577 -16.764 0.000) 20.957 5.461 ( -4.210 -0.585 -0.000) 4.251 6.132 ( 3.409 11.183 -0.000) 11.691 6.539 ( -4.115 3.702 -0.000) 5.535 6.781 ( -1.612 6.508 -0.000) 6.704 7.040 ( -3.001 9.323 -0.000) 9.794 7.261 ( 0.470 3.959 -0.000) 3.987 7.267 ( 1.641 2.113 0.000) 2.675 7.556 ( 19.124 10.718 0.000) 21.923 7.818 ( 1.569 -2.615 0.000) 3.050 7.882 ( 8.248 1.103 0.000) 8.322 7.886 ( -1.277 9.529 -0.000) 9.614 7.955 ( -0.049 7.219 -0.000) 7.219 8.499 ( -3.547 7.063 -0.000) 7.904 8.601 ( -1.426 -3.775 0.000) 4.035 8.789 ( -3.488 -16.955 0.000) 17.310 9.522 ( -5.041 -14.095 0.000) 14.969 12.321 ( -7.242 -4.974 -0.000) 8.786 12.759 ( 12.629 -10.190 0.000) 16.228 14.360 ( -2.909 6.480 -0.000) 7.104 14.840 ( 1.517 -5.242 0.000) 5.457 15.325 ( -2.371 6.217 -0.000) 6.653 15.677 ( -3.747 1.171 -0.000) 3.926 15.851 ( 3.364 -3.297 0.000) 4.710 16.379 ( -5.923 19.526 -0.000) 20.405 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 5.698 -5.698 0.000) 8.058 2.759 ( 2.834 -2.834 0.000) 4.008 2.851 ( 3.584 -3.584 0.000) 5.068 3.230 ( -8.175 8.175 -0.000) 11.562 3.311 ( 6.871 -6.871 0.000) 9.717 3.425 ( -3.424 3.424 -0.000) 4.843 3.552 ( -8.567 8.567 -0.000) 12.115 4.263 ( 2.554 -2.554 0.000) 3.612 4.370 ( -3.042 3.042 -0.000) 4.302 4.986 ( 8.802 -8.802 0.000) 12.448 5.231 ( -13.125 13.125 -0.000) 18.561 5.331 ( 16.436 -16.436 0.000) 23.244 5.412 ( 2.558 -2.558 0.000) 3.617 6.246 ( -2.534 2.534 -0.000) 3.583 6.546 ( -6.754 6.754 -0.000) 9.551 6.847 ( -3.336 3.336 -0.000) 4.717 7.121 ( -4.878 4.878 -0.000) 6.898 7.287 ( -1.170 1.170 -0.000) 1.654 7.307 ( -2.198 2.198 -0.000) 3.109 7.767 ( 5.199 -5.199 0.000) 7.353 7.940 ( -0.657 0.657 -0.000) 0.929 7.985 ( -5.493 5.493 -0.000) 7.768 8.028 ( 3.663 -3.663 0.000) 5.180 8.208 ( 3.241 -3.241 0.000) 4.584 8.307 ( 2.419 -2.419 0.000) 3.421 8.543 ( 1.077 -1.077 0.000) 1.523 8.617 ( -1.849 1.849 -0.000) 2.614 9.258 ( 2.322 -2.322 0.000) 3.284 12.194 ( -0.798 0.798 -0.000) 1.129 12.785 ( 11.760 -11.760 0.000) 16.631 14.400 ( -6.561 6.561 -0.000) 9.278 14.803 ( 3.248 -3.248 0.000) 4.594 15.364 ( -4.409 4.409 -0.000) 6.235 15.665 ( -3.254 3.254 -0.000) 4.602 15.835 ( 4.625 -4.625 0.000) 6.541 16.521 ( -13.548 13.548 -0.000) 19.160 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( -0.000 -7.704 -25.517) 26.655 2.374 ( -0.000 -11.553 -20.990) 23.960 3.054 ( 0.000 2.227 11.506) 11.719 3.261 ( 0.000 -7.726 16.769) 18.464 3.328 ( 0.000 12.249 5.410) 13.390 3.626 ( 0.000 -0.334 3.458) 3.474 3.899 ( -0.000 -1.811 -0.988) 2.063 3.930 ( -0.000 -2.631 -15.384) 15.608 4.566 ( 0.000 -6.566 2.246) 6.939 4.784 ( -0.000 -9.465 0.374) 9.472 4.787 ( -0.000 -7.737 -8.353) 11.386 5.436 ( 0.000 -3.922 5.506) 6.760 5.641 ( 0.000 -4.303 17.393) 17.917 6.501 ( 0.000 14.525 1.331) 14.585 6.654 ( 0.000 4.536 -1.139) 4.677 6.887 ( -0.000 8.766 -6.047) 10.650 7.001 ( -0.000 2.365 -16.018) 16.191 7.352 ( -0.000 8.962 -7.192) 11.491 7.442 ( 0.000 8.239 0.012) 8.239 7.499 ( 0.000 7.084 1.761) 7.299 7.615 ( -0.000 -7.562 -2.828) 8.074 7.856 ( 0.000 0.665 3.410) 3.474 8.047 ( -0.000 8.834 -6.640) 11.051 8.176 ( -0.000 -12.649 -14.874) 19.525 8.194 ( 0.000 7.701 2.228) 8.017 8.610 ( -0.000 2.855 -2.930) 4.091 8.820 ( 0.000 -10.148 17.372) 20.119 9.369 ( 0.000 -9.858 8.444) 12.980 12.418 ( 0.000 -4.577 7.923) 9.150 12.520 ( 0.000 -7.780 11.803) 14.137 14.621 ( 0.000 13.710 0.166) 13.711 14.694 ( -0.000 -4.520 -2.185) 5.021 15.366 ( -0.000 5.324 -7.871) 9.503 15.683 ( 0.000 -4.226 1.504) 4.486 15.711 ( -0.000 -2.343 -7.036) 7.416 16.795 ( 0.000 15.670 -2.426) 15.857 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 3.555 -3.555 -23.474) 24.007 2.280 ( 6.977 -6.977 -25.712) 27.540 3.024 ( 0.063 -0.063 19.752) 19.753 3.206 ( 7.251 -7.251 17.903) 20.632 3.524 ( -4.322 4.322 3.708) 7.149 3.564 ( -2.423 2.423 2.543) 4.268 3.806 ( -4.551 4.551 -13.110) 14.605 4.005 ( 4.909 -4.909 -16.088) 17.522 4.433 ( 1.142 -1.142 0.987) 1.892 4.689 ( 3.630 -3.630 0.009) 5.134 4.746 ( 4.682 -4.682 -1.943) 6.900 5.376 ( 3.582 -3.582 3.083) 5.930 5.601 ( 1.449 -1.449 20.516) 20.618 6.587 ( -9.174 9.174 -0.440) 12.982 6.728 ( -1.982 1.982 -0.156) 2.807 6.989 ( -5.464 5.464 -4.442) 8.913 7.024 ( -1.309 1.309 -16.085) 16.192 7.468 ( -5.946 5.946 -2.823) 8.870 7.520 ( 1.741 -1.741 -1.033) 2.670 7.550 ( -1.850 1.850 3.618) 4.465 7.669 ( 2.631 -2.631 -8.116) 8.928 7.886 ( 2.326 -2.326 -14.107) 14.486 7.945 ( 4.401 -4.401 -2.908) 6.869 8.164 ( -5.169 5.169 -2.481) 7.720 8.328 ( -1.562 1.562 -1.797) 2.847 8.622 ( -0.063 0.063 -1.625) 1.628 8.671 ( 3.682 -3.682 15.525) 16.375 9.242 ( 3.222 -3.222 13.277) 14.037 12.320 ( -0.381 0.381 9.772) 9.787 12.485 ( 7.312 -7.312 9.617) 14.122 14.643 ( 1.976 -1.976 -1.947) 3.405 14.787 ( -10.691 10.691 -0.189) 15.120 15.461 ( -2.440 2.440 -3.455) 4.883 15.597 ( 3.089 -3.089 -7.439) 8.627 15.677 ( 2.635 -2.635 -1.634) 4.068 16.961 ( -8.799 8.799 -2.927) 12.784 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -0.000 0.000 -26.772) 26.772 1.597 ( -0.000 0.000 -26.772) 26.772 3.087 ( -0.000 0.000 -46.945) 46.945 3.403 ( 0.000 -0.000 15.747) 15.747 3.403 ( 0.000 -0.000 15.747) 15.747 3.715 ( 0.000 -0.000 8.138) 8.138 3.715 ( 0.000 -0.000 8.138) 8.138 3.736 ( -0.000 0.000 -12.112) 12.112 4.348 ( -0.000 0.000 -1.402) 1.402 4.730 ( 0.000 -0.000 5.530) 5.530 4.730 ( 0.000 -0.000 5.530) 5.530 5.315 ( 0.000 -0.000 2.465) 2.465 5.991 ( 0.000 -0.000 20.315) 20.315 6.742 ( -0.000 0.000 -0.885) 0.885 6.742 ( -0.000 0.000 -0.885) 0.885 6.755 ( -0.000 0.000 -13.842) 13.842 7.120 ( -0.000 0.000 -2.061) 2.061 7.328 ( -0.000 0.000 -18.314) 18.314 7.328 ( -0.000 0.000 -18.314) 18.314 7.359 ( -0.000 0.000 -5.548) 5.548 7.626 ( -0.000 0.000 -8.708) 8.708 7.626 ( -0.000 0.000 -8.708) 8.708 7.930 ( 0.000 -0.000 11.341) 11.341 8.114 ( -0.000 0.000 -15.469) 15.469 8.406 ( 0.000 -0.000 5.590) 5.590 8.767 ( 0.000 -0.000 10.399) 10.399 8.767 ( 0.000 -0.000 10.399) 10.399 9.461 ( 0.000 -0.000 14.049) 14.049 12.579 ( 0.000 -0.000 16.446) 16.446 12.579 ( 0.000 -0.000 16.446) 16.446 14.547 ( -0.000 0.000 -2.490) 2.490 15.162 ( 0.000 -0.000 4.356) 4.356 15.334 ( -0.000 0.000 -13.224) 13.224 15.334 ( -0.000 0.000 -13.224) 13.224 15.528 ( -0.000 0.000 -0.996) 0.996 17.080 ( -0.000 0.000 -4.480) 4.480 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 0.000 5.381 -0.000) 5.381 2.784 ( -0.000 -3.864 0.000) 3.864 2.939 ( -0.000 -9.400 0.000) 9.400 2.987 ( 0.000 16.636 -0.000) 16.636 3.154 ( -0.000 -7.741 0.000) 7.741 3.574 ( 0.000 2.710 -0.000) 2.710 3.968 ( -0.000 -8.235 0.000) 8.235 4.028 ( -0.000 -1.105 0.000) 1.105 4.617 ( -0.000 -2.712 0.000) 2.712 5.087 ( -0.000 -18.252 0.000) 18.252 5.226 ( -0.000 -15.375 0.000) 15.375 5.343 ( 0.000 0.153 -0.000) 0.153 5.575 ( -0.000 -4.185 0.000) 4.185 6.094 ( 0.000 23.208 -0.000) 23.208 6.582 ( 0.000 3.551 -0.000) 3.551 6.808 ( 0.000 6.875 -0.000) 6.875 7.136 ( 0.000 9.802 -0.000) 9.802 7.236 ( 0.000 3.622 -0.000) 3.622 7.259 ( 0.000 10.993 -0.000) 10.993 7.260 ( 0.000 5.543 -0.000) 5.543 7.786 ( 0.000 5.157 -0.000) 5.157 7.813 ( -0.000 -8.945 0.000) 8.945 7.931 ( 0.000 9.580 -0.000) 9.580 7.935 ( 0.000 9.070 -0.000) 9.070 8.535 ( 0.000 8.351 -0.000) 8.351 8.617 ( -0.000 -4.062 0.000) 4.062 8.826 ( -0.000 -18.453 0.000) 18.453 9.574 ( -0.000 -15.010 0.000) 15.010 12.461 ( -0.000 -7.090 0.000) 7.090 12.564 ( -0.000 -8.417 0.000) 8.417 14.394 ( 0.000 8.218 -0.000) 8.218 14.823 ( -0.000 -5.803 0.000) 5.803 15.349 ( 0.000 6.029 -0.000) 6.029 15.721 ( -0.000 -3.434 0.000) 3.434 15.810 ( 0.000 0.200 -0.000) 0.200 16.440 ( 0.000 20.544 -0.000) 20.544 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( -2.008 -7.018 0.000) 7.299 2.715 ( 1.418 -3.639 0.000) 3.906 2.792 ( 2.171 -6.264 0.000) 6.629 3.103 ( 12.105 -10.191 0.000) 15.824 3.294 ( -0.428 13.406 -0.000) 13.412 3.540 ( -5.647 -0.281 -0.000) 5.654 3.757 ( -10.522 6.235 -0.000) 12.230 4.175 ( 5.847 0.802 0.000) 5.902 4.473 ( -5.779 -3.617 -0.000) 6.818 4.841 ( 5.438 -10.597 0.000) 11.911 5.060 ( 10.021 -12.943 0.000) 16.369 5.341 ( 1.108 0.246 0.000) 1.135 5.424 ( -3.378 -3.399 -0.000) 4.792 6.370 ( -8.627 12.179 -0.000) 14.925 6.646 ( -2.744 5.680 -0.000) 6.308 6.913 ( -3.106 6.461 -0.000) 7.169 7.211 ( -4.589 7.205 -0.000) 8.542 7.305 ( -0.205 1.603 -0.000) 1.616 7.357 ( -2.624 5.952 -0.000) 6.504 7.676 ( 3.409 -7.154 0.000) 7.925 7.712 ( 14.868 4.113 0.000) 15.426 7.987 ( 10.355 5.206 0.000) 11.591 8.064 ( -2.755 8.219 -0.000) 8.669 8.095 ( -2.945 6.484 -0.000) 7.121 8.397 ( -4.619 -16.908 0.000) 17.528 8.533 ( -0.103 -3.003 0.000) 3.005 8.661 ( -1.698 4.488 -0.000) 4.799 9.256 ( -1.066 -11.923 0.000) 11.970 12.245 ( -4.210 -2.539 -0.000) 4.916 12.561 ( 10.301 -9.343 0.000) 13.907 14.540 ( -6.477 10.745 -0.000) 12.547 14.746 ( 2.307 -3.753 0.000) 4.406 15.430 ( -2.155 4.206 -0.000) 4.726 15.688 ( 1.591 -0.043 0.000) 1.592 15.776 ( 0.356 -4.254 0.000) 4.269 16.738 ( -7.663 15.672 -0.000) 17.445 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -0.000 -5.911 -25.925) 26.591 2.176 ( -0.000 -7.372 -24.360) 25.451 3.049 ( 0.000 -1.552 19.845) 19.905 3.098 ( 0.000 -6.565 21.689) 22.661 3.540 ( 0.000 7.657 2.956) 8.208 3.620 ( 0.000 -0.106 2.539) 2.542 3.902 ( -0.000 -0.497 -30.286) 30.290 3.905 ( -0.000 1.196 -5.502) 5.631 4.424 ( -0.000 -5.807 0.259) 5.813 4.675 ( 0.000 -2.730 2.473) 3.683 4.679 ( -0.000 -3.205 -0.711) 3.283 5.333 ( 0.000 -5.039 2.444) 5.600 5.588 ( 0.000 -1.336 21.087) 21.129 6.701 ( 0.000 5.773 0.048) 5.773 6.729 ( 0.000 2.626 -0.512) 2.675 7.037 ( -0.000 1.188 -16.406) 16.449 7.057 ( -0.000 7.750 -3.705) 8.590 7.488 ( -0.000 -4.326 -3.129) 5.339 7.530 ( -0.000 7.902 -8.389) 11.524 7.597 ( 0.000 6.625 4.326) 7.913 7.609 ( -0.000 2.862 -4.076) 4.980 7.842 ( -0.000 -1.915 -1.539) 2.457 7.920 ( -0.000 -10.819 -14.091) 17.765 8.220 ( 0.000 7.368 -0.210) 7.371 8.341 ( -0.000 6.921 -3.819) 7.905 8.614 ( -0.000 -2.489 -1.655) 2.990 8.642 ( 0.000 -7.356 14.375) 16.148 9.211 ( 0.000 -5.416 15.060) 16.005 12.350 ( 0.000 -2.207 8.881) 9.152 12.383 ( 0.000 -5.231 10.267) 11.523 14.621 ( -0.000 -2.532 -2.201) 3.355 14.916 ( 0.000 14.187 0.971) 14.220 15.460 ( -0.000 4.072 -6.108) 7.341 15.605 ( -0.000 -3.621 -0.861) 3.722 15.623 ( -0.000 -6.037 -6.240) 8.682 17.052 ( -0.000 9.293 -2.818) 9.711 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( -0.000 -3.890 0.000) 3.890 2.743 ( -0.000 -5.515 0.000) 5.515 2.769 ( -0.000 -7.309 0.000) 7.309 2.925 ( -0.000 -13.829 0.000) 13.829 3.295 ( 0.000 13.488 -0.000) 13.488 3.600 ( 0.000 0.341 -0.000) 0.341 3.906 ( 0.000 1.324 -0.000) 1.324 4.076 ( 0.000 5.512 -0.000) 5.512 4.545 ( -0.000 -5.326 0.000) 5.326 4.783 ( -0.000 -10.894 0.000) 10.894 4.952 ( -0.000 -12.035 0.000) 12.035 5.324 ( -0.000 -1.496 0.000) 1.496 5.456 ( -0.000 -7.005 0.000) 7.005 6.488 ( 0.000 15.245 -0.000) 15.245 6.663 ( 0.000 4.159 -0.000) 4.159 6.952 ( 0.000 7.290 -0.000) 7.290 7.286 ( 0.000 5.139 -0.000) 5.139 7.300 ( 0.000 2.641 -0.000) 2.641 7.421 ( 0.000 10.313 -0.000) 10.313 7.478 ( 0.000 10.172 -0.000) 10.172 7.642 ( -0.000 -7.655 0.000) 7.655 7.875 ( 0.000 3.650 -0.000) 3.650 8.103 ( 0.000 7.227 -0.000) 7.227 8.112 ( 0.000 8.650 -0.000) 8.650 8.446 ( -0.000 -18.744 0.000) 18.744 8.537 ( -0.000 -3.974 0.000) 3.974 8.678 ( 0.000 5.807 -0.000) 5.807 9.271 ( -0.000 -14.981 0.000) 14.981 12.339 ( -0.000 -4.987 0.000) 4.987 12.403 ( -0.000 -7.279 0.000) 7.279 14.618 ( 0.000 13.582 -0.000) 13.582 14.717 ( -0.000 -4.549 0.000) 4.549 15.452 ( 0.000 4.173 -0.000) 4.173 15.658 ( -0.000 -2.708 0.000) 2.708 15.782 ( -0.000 -3.190 0.000) 3.190 16.817 ( 0.000 16.408 -0.000) 16.408 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 1.641 -1.641 0.000) 2.321 2.656 ( 2.050 -2.050 0.000) 2.899 2.692 ( 3.595 -3.595 0.000) 5.085 2.857 ( 12.812 -12.812 0.000) 18.119 3.497 ( -4.774 4.774 -0.000) 6.751 3.543 ( -2.374 2.374 -0.000) 3.357 3.895 ( -5.991 5.991 -0.000) 8.473 4.204 ( -1.279 1.279 -0.000) 1.809 4.422 ( 0.850 -0.850 0.000) 1.201 4.689 ( 4.622 -4.622 0.000) 6.536 4.841 ( 8.724 -8.724 0.000) 12.338 5.325 ( 1.660 -1.660 0.000) 2.348 5.346 ( 2.958 -2.958 0.000) 4.183 6.590 ( -8.949 8.949 -0.000) 12.656 6.730 ( -2.173 2.173 -0.000) 3.074 7.033 ( -5.130 5.130 -0.000) 7.255 7.321 ( -3.860 3.860 -0.000) 5.459 7.331 ( -0.967 0.967 -0.000) 1.368 7.498 ( -7.434 7.434 -0.000) 10.514 7.560 ( 4.111 -4.111 0.000) 5.814 7.724 ( 2.386 -2.386 0.000) 3.374 8.051 ( 4.095 -4.095 0.000) 5.791 8.100 ( 5.944 -5.944 0.000) 8.406 8.187 ( -3.378 3.378 -0.000) 4.778 8.221 ( -5.936 5.936 -0.000) 8.395 8.481 ( 2.081 -2.081 0.000) 2.943 8.739 ( -2.743 2.743 -0.000) 3.879 9.059 ( 7.270 -7.270 0.000) 10.281 12.224 ( -0.593 0.593 -0.000) 0.838 12.391 ( 7.324 -7.324 0.000) 10.358 14.663 ( 1.268 -1.268 0.000) 1.793 14.788 ( -9.463 9.463 -0.000) 13.383 15.494 ( -2.129 2.129 -0.000) 3.011 15.669 ( 3.245 -3.245 0.000) 4.589 15.695 ( 1.862 -1.862 0.000) 2.633 16.989 ( -8.807 8.807 -0.000) 12.455 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( -0.000 0.000 -25.564) 25.564 2.099 ( -0.000 0.000 -25.564) 25.564 3.028 ( 0.000 -0.000 22.132) 22.132 3.028 ( 0.000 -0.000 22.132) 22.132 3.619 ( 0.000 -0.000 2.643) 2.643 3.619 ( 0.000 -0.000 2.643) 2.643 3.898 ( -0.000 0.000 -36.301) 36.301 3.919 ( -0.000 0.000 -6.649) 6.649 4.365 ( -0.000 0.000 -0.455) 0.455 4.649 ( 0.000 -0.000 2.963) 2.963 4.649 ( 0.000 -0.000 2.963) 2.963 5.276 ( 0.000 -0.000 1.474) 1.474 5.575 ( 0.000 -0.000 22.052) 22.052 6.755 ( -0.000 0.000 -0.507) 0.507 6.755 ( -0.000 0.000 -0.507) 0.507 7.049 ( -0.000 0.000 -16.462) 16.462 7.152 ( -0.000 0.000 -1.223) 1.223 7.444 ( -0.000 0.000 -3.183) 3.183 7.620 ( -0.000 0.000 -10.539) 10.539 7.620 ( -0.000 0.000 -10.539) 10.539 7.678 ( 0.000 -0.000 14.787) 14.787 7.807 ( -0.000 0.000 -10.439) 10.439 7.807 ( -0.000 0.000 -10.439) 10.439 8.311 ( 0.000 -0.000 3.847) 3.847 8.442 ( -0.000 0.000 -18.469) 18.469 8.552 ( 0.000 -0.000 11.297) 11.297 8.552 ( 0.000 -0.000 11.297) 11.297 9.158 ( 0.000 -0.000 17.343) 17.343 12.328 ( 0.000 -0.000 9.314) 9.314 12.328 ( 0.000 -0.000 9.314) 9.314 14.595 ( -0.000 0.000 -2.229) 2.229 15.095 ( 0.000 -0.000 2.474) 2.474 15.531 ( -0.000 0.000 -7.092) 7.092 15.531 ( -0.000 0.000 -7.092) 7.092 15.537 ( -0.000 0.000 -0.068) 0.068 17.149 ( -0.000 0.000 -2.571) 2.571 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( -0.000 -5.941 0.000) 5.941 2.637 ( -0.000 -2.380 0.000) 2.380 2.653 ( -0.000 -4.033 0.000) 4.033 2.662 ( -0.000 -10.740 0.000) 10.740 3.514 ( 0.000 7.856 -0.000) 7.856 3.599 ( -0.000 -0.257 0.000) 0.257 3.958 ( 0.000 2.527 -0.000) 2.527 4.219 ( 0.000 7.684 -0.000) 7.684 4.420 ( -0.000 -5.241 0.000) 5.241 4.652 ( -0.000 -3.322 0.000) 3.322 4.736 ( -0.000 -9.278 0.000) 9.278 5.294 ( -0.000 -1.531 0.000) 1.531 5.326 ( -0.000 -4.877 0.000) 4.877 6.701 ( 0.000 6.269 -0.000) 6.269 6.734 ( 0.000 2.588 -0.000) 2.588 7.092 ( 0.000 6.180 -0.000) 6.180 7.340 ( 0.000 1.369 -0.000) 1.369 7.363 ( 0.000 2.621 -0.000) 2.621 7.519 ( -0.000 -4.305 0.000) 4.305 7.624 ( 0.000 8.414 -0.000) 8.414 7.648 ( 0.000 6.297 -0.000) 6.297 7.932 ( 0.000 1.897 -0.000) 1.897 8.106 ( -0.000 -13.890 0.000) 13.890 8.219 ( 0.000 4.441 -0.000) 4.441 8.288 ( 0.000 8.761 -0.000) 8.761 8.458 ( -0.000 -3.769 0.000) 3.769 8.767 ( 0.000 2.974 -0.000) 2.974 8.982 ( -0.000 -13.109 0.000) 13.109 12.263 ( -0.000 -2.586 0.000) 2.586 12.283 ( -0.000 -4.408 0.000) 4.408 14.645 ( -0.000 -2.524 0.000) 2.524 14.905 ( 0.000 13.547 -0.000) 13.547 15.515 ( 0.000 2.136 -0.000) 2.136 15.615 ( -0.000 -1.504 0.000) 1.504 15.685 ( -0.000 -5.986 0.000) 5.986 17.079 ( 0.000 9.219 -0.000) 9.219 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 3.09e-04 3.09e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( -0.000 0.000 -0.000) 0.000 2.546 ( -0.000 0.000 -0.000) 0.000 2.612 ( 0.000 -0.000 0.000) 0.000 2.612 ( 0.000 -0.000 0.000) 0.000 3.596 ( -0.000 0.000 -0.000) 0.000 3.596 ( -0.000 0.000 -0.000) 0.000 3.983 ( -0.000 0.000 -0.000) 0.000 4.322 ( -0.000 0.000 -0.000) 0.000 4.369 ( -0.000 0.000 -0.000) 0.000 4.620 ( -0.000 0.000 -0.000) 0.000 4.620 ( -0.000 0.000 -0.000) 0.000 5.262 ( -0.000 0.000 -0.000) 0.000 5.290 ( -0.000 0.000 -0.000) 0.000 6.760 ( -0.000 0.000 -0.000) 0.000 6.760 ( -0.000 0.000 -0.000) 0.000 7.164 ( -0.000 0.000 -0.000) 0.000 7.354 ( 0.000 -0.000 0.000) 0.000 7.390 ( -0.000 0.000 -0.000) 0.000 7.476 ( -0.000 0.000 -0.000) 0.000 7.714 ( -0.000 0.000 -0.000) 0.000 7.714 ( -0.000 0.000 -0.000) 0.000 7.951 ( -0.000 0.000 -0.000) 0.000 7.951 ( -0.000 0.000 -0.000) 0.000 8.272 ( -0.000 0.000 -0.000) 0.000 8.409 ( -0.000 0.000 -0.000) 0.000 8.409 ( -0.000 0.000 -0.000) 0.000 8.797 ( -0.000 0.000 -0.000) 0.000 8.815 ( 0.000 -0.000 0.000) 0.000 12.237 ( -0.000 0.000 -0.000) 0.000 12.237 ( -0.000 0.000 -0.000) 0.000 14.619 ( -0.000 0.000 -0.000) 0.000 15.070 ( -0.000 0.000 -0.000) 0.000 15.537 ( -0.000 0.000 -0.000) 0.000 15.600 ( -0.000 0.000 -0.000) 0.000 15.600 ( -0.000 0.000 -0.000) 0.000 17.174 ( -0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/29160 10.0 1330.492 1330.492 2565.646 -0.000 0.000 0.000 3/29160 20.0 716.144 716.144 937.267 -0.000 0.000 0.000 3/29160 30.0 296.625 296.625 375.580 -0.000 0.000 0.000 3/29160 40.0 150.644 150.644 193.565 -0.000 0.000 0.000 3/29160 50.0 87.017 87.017 112.141 -0.000 0.000 0.000 3/29160 60.0 55.990 55.990 71.972 -0.000 0.000 0.000 3/29160 70.0 39.394 39.394 50.418 -0.000 0.000 0.000 3/29160 80.0 29.696 29.696 37.835 -0.000 0.000 0.000 3/29160 90.0 23.571 23.571 29.913 -0.000 0.000 0.000 3/29160 100.0 19.444 19.444 24.596 -0.000 0.000 0.000 3/29160 110.0 16.512 16.512 20.834 -0.000 0.000 0.000 3/29160 120.0 14.338 14.338 18.056 -0.000 0.000 0.000 3/29160 130.0 12.669 12.669 15.930 -0.000 0.000 0.000 3/29160 140.0 11.351 11.351 14.257 -0.000 0.000 0.000 3/29160 150.0 10.286 10.286 12.908 -0.000 0.000 0.000 3/29160 160.0 9.407 9.407 11.798 -0.000 0.000 0.000 3/29160 170.0 8.671 8.671 10.869 -0.000 0.000 0.000 3/29160 180.0 8.045 8.045 10.081 -0.000 0.000 0.000 3/29160 190.0 7.506 7.506 9.403 -0.000 0.000 0.000 3/29160 200.0 7.037 7.037 8.814 -0.000 0.000 0.000 3/29160 210.0 6.625 6.625 8.298 -0.000 0.000 0.000 3/29160 220.0 6.261 6.261 7.841 -0.000 0.000 0.000 3/29160 230.0 5.936 5.936 7.434 -0.000 0.000 0.000 3/29160 240.0 5.645 5.645 7.069 -0.000 0.000 0.000 3/29160 250.0 5.382 5.382 6.740 -0.000 0.000 0.000 3/29160 260.0 5.143 5.143 6.441 -0.000 0.000 0.000 3/29160 270.0 4.926 4.926 6.169 -0.000 0.000 0.000 3/29160 280.0 4.726 4.726 5.920 -0.000 0.000 0.000 3/29160 290.0 4.543 4.543 5.690 -0.000 0.000 0.000 3/29160 300.0 4.374 4.374 5.479 -0.000 0.000 0.000 3/29160 310.0 4.218 4.218 5.283 -0.000 0.000 0.000 3/29160 320.0 4.072 4.072 5.101 -0.000 0.000 0.000 3/29160 330.0 3.937 3.937 4.932 -0.000 0.000 0.000 3/29160 340.0 3.811 3.811 4.774 -0.000 0.000 0.000 3/29160 350.0 3.693 3.693 4.626 -0.000 0.000 0.000 3/29160 360.0 3.582 3.582 4.488 -0.000 0.000 0.000 3/29160 370.0 3.478 3.478 4.357 -0.000 0.000 0.000 3/29160 380.0 3.380 3.380 4.235 -0.000 0.000 0.000 3/29160 390.0 3.287 3.287 4.119 -0.000 0.000 0.000 3/29160 400.0 3.199 3.199 4.009 -0.000 0.000 0.000 3/29160 410.0 3.116 3.116 3.906 -0.000 0.000 0.000 3/29160 420.0 3.038 3.038 3.807 -0.000 0.000 0.000 3/29160 430.0 2.963 2.963 3.714 -0.000 0.000 0.000 3/29160 440.0 2.892 2.892 3.625 -0.000 0.000 0.000 3/29160 450.0 2.825 2.825 3.541 -0.000 0.000 0.000 3/29160 460.0 2.760 2.760 3.460 -0.000 0.000 0.000 3/29160 470.0 2.699 2.699 3.383 -0.000 0.000 0.000 3/29160 480.0 2.640 2.640 3.309 -0.000 0.000 0.000 3/29160 490.0 2.584 2.584 3.239 -0.000 0.000 0.000 3/29160 500.0 2.530 2.530 3.172 -0.000 0.000 0.000 3/29160 510.0 2.479 2.479 3.107 -0.000 0.000 0.000 3/29160 520.0 2.429 2.429 3.045 -0.000 0.000 0.000 3/29160 530.0 2.382 2.382 2.986 -0.000 0.000 0.000 3/29160 540.0 2.336 2.336 2.929 -0.000 0.000 0.000 3/29160 550.0 2.292 2.292 2.874 -0.000 0.000 0.000 3/29160 560.0 2.250 2.250 2.821 -0.000 0.000 0.000 3/29160 570.0 2.209 2.209 2.770 -0.000 0.000 0.000 3/29160 580.0 2.170 2.170 2.721 -0.000 0.000 0.000 3/29160 590.0 2.132 2.132 2.673 -0.000 0.000 0.000 3/29160 600.0 2.095 2.095 2.627 -0.000 0.000 0.000 3/29160 610.0 2.060 2.060 2.583 -0.000 0.000 0.000 3/29160 620.0 2.026 2.026 2.541 -0.000 0.000 0.000 3/29160 630.0 1.993 1.993 2.499 -0.000 0.000 0.000 3/29160 640.0 1.961 1.961 2.459 -0.000 0.000 0.000 3/29160 650.0 1.930 1.930 2.421 -0.000 0.000 0.000 3/29160 660.0 1.900 1.900 2.383 -0.000 0.000 0.000 3/29160 670.0 1.871 1.871 2.347 -0.000 0.000 0.000 3/29160 680.0 1.843 1.843 2.312 -0.000 0.000 0.000 3/29160 690.0 1.816 1.816 2.277 -0.000 0.000 0.000 3/29160 700.0 1.790 1.790 2.244 -0.000 0.000 0.000 3/29160 710.0 1.764 1.764 2.212 -0.000 0.000 0.000 3/29160 720.0 1.739 1.739 2.181 -0.000 0.000 0.000 3/29160 730.0 1.715 1.715 2.150 -0.000 0.000 0.000 3/29160 740.0 1.691 1.691 2.121 -0.000 0.000 0.000 3/29160 750.0 1.668 1.668 2.092 -0.000 0.000 0.000 3/29160 760.0 1.646 1.646 2.064 -0.000 0.000 0.000 3/29160 770.0 1.624 1.624 2.037 -0.000 0.000 0.000 3/29160 780.0 1.603 1.603 2.010 -0.000 0.000 0.000 3/29160 790.0 1.582 1.582 1.984 -0.000 0.000 0.000 3/29160 800.0 1.562 1.562 1.959 -0.000 0.000 0.000 3/29160 810.0 1.543 1.543 1.935 -0.000 0.000 0.000 3/29160 820.0 1.524 1.524 1.911 -0.000 0.000 0.000 3/29160 830.0 1.505 1.505 1.888 -0.000 0.000 0.000 3/29160 840.0 1.487 1.487 1.865 -0.000 0.000 0.000 3/29160 850.0 1.469 1.469 1.843 -0.000 0.000 0.000 3/29160 860.0 1.452 1.452 1.821 -0.000 0.000 0.000 3/29160 870.0 1.435 1.435 1.800 -0.000 0.000 0.000 3/29160 880.0 1.418 1.418 1.779 -0.000 0.000 0.000 3/29160 890.0 1.402 1.402 1.759 -0.000 0.000 0.000 3/29160 900.0 1.386 1.386 1.739 -0.000 0.000 0.000 3/29160 910.0 1.371 1.371 1.720 -0.000 0.000 0.000 3/29160 920.0 1.356 1.356 1.701 -0.000 0.000 0.000 3/29160 930.0 1.341 1.341 1.682 -0.000 0.000 0.000 3/29160 940.0 1.327 1.327 1.664 -0.000 0.000 0.000 3/29160 950.0 1.313 1.313 1.647 -0.000 0.000 0.000 3/29160 960.0 1.299 1.299 1.629 -0.000 0.000 0.000 3/29160 970.0 1.285 1.285 1.612 -0.000 0.000 0.000 3/29160 980.0 1.272 1.272 1.596 -0.000 0.000 0.000 3/29160 990.0 1.259 1.259 1.579 -0.000 0.000 0.000 3/29160 1000.0 1.246 1.246 1.563 -0.000 0.000 0.000 3/29160 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:44:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|