# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/5edf2e55-4d7a-4865-b532-fe74e83ec43b/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for CaCl2 / Pbcn (60) / materials id 571642](https://mdr.nims.go.jp/datasets/29c1df78-07d3-4111-9c7f-0f13c6f9989b) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 19:34:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pbcn (60)Number of symmetry operations in supercell: 96------------------------------ primitive cell ------------------------------Lattice vectors: a 6.248298780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.561802129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.855607130000000Atomic positions (fractional): *1 Ca 0.00000000000000 0.84582333915018 0.75000000000000 40.078 2 Ca 0.50000000000000 0.34582333915018 0.75000000000000 40.078 3 Ca 0.00000000000000 0.15417666084982 0.25000000000000 40.078 4 Ca 0.50000000000000 0.65417666084982 0.25000000000000 40.078 *5 Cl 0.23748276303195 0.10683993741980 0.92245211125146 35.453 6 Cl 0.73748276303195 0.39316006258020 0.07754788874854 35.453 7 Cl 0.76251723696805 0.89316006258020 0.07754788874854 35.453 8 Cl 0.23748276303195 0.89316006258020 0.42245211125146 35.453 9 Cl 0.73748276303195 0.60683993741980 0.57754788874854 35.453 10 Cl 0.26251723696805 0.60683993741980 0.92245211125146 35.453 11 Cl 0.26251723696805 0.39316006258020 0.42245211125146 35.453 12 Cl 0.76251723696805 0.10683993741980 0.57754788874854 35.453-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.248298780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.561802129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.855607130000000Atomic positions (fractional): *1 Ca 0.00000000000000 0.84582333915018 0.75000000000000 40.078 > 1 2 Ca 0.50000000000000 0.34582333915018 0.75000000000000 40.078 > 2 3 Ca 0.00000000000000 0.15417666084982 0.25000000000000 40.078 > 3 4 Ca 0.50000000000000 0.65417666084982 0.25000000000000 40.078 > 4 *5 Cl 0.23748276303195 0.10683993741980 0.92245211125146 35.453 > 5 6 Cl 0.73748276303195 0.39316006258020 0.07754788874854 35.453 > 6 7 Cl 0.76251723696805 0.89316006258020 0.07754788874854 35.453 > 7 8 Cl 0.23748276303195 0.89316006258020 0.42245211125146 35.453 > 8 9 Cl 0.73748276303195 0.60683993741980 0.57754788874854 35.453 > 9 10 Cl 0.26251723696805 0.60683993741980 0.92245211125146 35.453 > 10 11 Cl 0.26251723696805 0.39316006258020 0.42245211125146 35.453 > 11 12 Cl 0.76251723696805 0.10683993741980 0.57754788874854 35.453 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 18.744896340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.123604259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.711214260000000Atomic positions (fractional): *1 Ca 0.00000000000000 0.42291166957509 0.37500000000000 40.078 > 1 2 Ca 0.33333333333333 0.42291166957509 0.37500000000000 40.078 > 1 3 Ca 0.66666666666667 0.42291166957509 0.37500000000000 40.078 > 1 4 Ca 0.00000000000000 0.92291166957509 0.37500000000000 40.078 > 1 5 Ca 0.33333333333333 0.92291166957509 0.37500000000000 40.078 > 1 6 Ca 0.66666666666667 0.92291166957509 0.37500000000000 40.078 > 1 7 Ca 0.00000000000000 0.42291166957509 0.87500000000000 40.078 > 1 8 Ca 0.33333333333333 0.42291166957509 0.87500000000000 40.078 > 1 9 Ca 0.66666666666667 0.42291166957509 0.87500000000000 40.078 > 1 10 Ca 0.00000000000000 0.92291166957509 0.87500000000000 40.078 > 1 11 Ca 0.33333333333333 0.92291166957509 0.87500000000000 40.078 > 1 12 Ca 0.66666666666667 0.92291166957509 0.87500000000000 40.078 > 1 13 Ca 0.16666666666667 0.17291166957509 0.37500000000000 40.078 > 2 14 Ca 0.50000000000000 0.17291166957509 0.37500000000000 40.078 > 2 15 Ca 0.83333333333333 0.17291166957509 0.37500000000000 40.078 > 2 16 Ca 0.16666666666667 0.67291166957509 0.37500000000000 40.078 > 2 17 Ca 0.50000000000000 0.67291166957509 0.37500000000000 40.078 > 2 18 Ca 0.83333333333333 0.67291166957509 0.37500000000000 40.078 > 2 19 Ca 0.16666666666667 0.17291166957509 0.87500000000000 40.078 > 2 20 Ca 0.50000000000000 0.17291166957509 0.87500000000000 40.078 > 2 21 Ca 0.83333333333333 0.17291166957509 0.87500000000000 40.078 > 2 22 Ca 0.16666666666667 0.67291166957509 0.87500000000000 40.078 > 2 23 Ca 0.50000000000000 0.67291166957509 0.87500000000000 40.078 > 2 24 Ca 0.83333333333333 0.67291166957509 0.87500000000000 40.078 > 2 25 Ca 0.00000000000000 0.07708833042491 0.12500000000000 40.078 > 3 26 Ca 0.33333333333333 0.07708833042491 0.12500000000000 40.078 > 3 27 Ca 0.66666666666667 0.07708833042491 0.12500000000000 40.078 > 3 28 Ca 0.00000000000000 0.57708833042491 0.12500000000000 40.078 > 3 29 Ca 0.33333333333333 0.57708833042491 0.12500000000000 40.078 > 3 30 Ca 0.66666666666667 0.57708833042491 0.12500000000000 40.078 > 3 31 Ca 0.00000000000000 0.07708833042491 0.62500000000000 40.078 > 3 32 Ca 0.33333333333333 0.07708833042491 0.62500000000000 40.078 > 3 33 Ca 0.66666666666667 0.07708833042491 0.62500000000000 40.078 > 3 34 Ca 0.00000000000000 0.57708833042491 0.62500000000000 40.078 > 3 35 Ca 0.33333333333333 0.57708833042491 0.62500000000000 40.078 > 3 36 Ca 0.66666666666667 0.57708833042491 0.62500000000000 40.078 > 3 37 Ca 0.16666666666667 0.32708833042491 0.12500000000000 40.078 > 4 38 Ca 0.50000000000000 0.32708833042491 0.12500000000000 40.078 > 4 39 Ca 0.83333333333333 0.32708833042491 0.12500000000000 40.078 > 4 40 Ca 0.16666666666667 0.82708833042491 0.12500000000000 40.078 > 4 41 Ca 0.50000000000000 0.82708833042491 0.12500000000000 40.078 > 4 42 Ca 0.83333333333333 0.82708833042491 0.12500000000000 40.078 > 4 43 Ca 0.16666666666667 0.32708833042491 0.62500000000000 40.078 > 4 44 Ca 0.50000000000000 0.32708833042491 0.62500000000000 40.078 > 4 45 Ca 0.83333333333333 0.32708833042491 0.62500000000000 40.078 > 4 46 Ca 0.16666666666667 0.82708833042491 0.62500000000000 40.078 > 4 47 Ca 0.50000000000000 0.82708833042491 0.62500000000000 40.078 > 4 48 Ca 0.83333333333333 0.82708833042491 0.62500000000000 40.078 > 4 *49 Cl 0.07916092101065 0.05341996870990 0.46122605562573 35.453 > 5 50 Cl 0.41249425434398 0.05341996870990 0.46122605562573 35.453 > 5 51 Cl 0.74582758767732 0.05341996870990 0.46122605562573 35.453 > 5 52 Cl 0.07916092101065 0.55341996870990 0.46122605562573 35.453 > 5 53 Cl 0.41249425434398 0.55341996870990 0.46122605562573 35.453 > 5 54 Cl 0.74582758767732 0.55341996870990 0.46122605562573 35.453 > 5 55 Cl 0.07916092101065 0.05341996870990 0.96122605562573 35.453 > 5 56 Cl 0.41249425434398 0.05341996870990 0.96122605562573 35.453 > 5 57 Cl 0.74582758767732 0.05341996870990 0.96122605562573 35.453 > 5 58 Cl 0.07916092101065 0.55341996870990 0.96122605562573 35.453 > 5 59 Cl 0.41249425434398 0.55341996870990 0.96122605562573 35.453 > 5 60 Cl 0.74582758767732 0.55341996870990 0.96122605562573 35.453 > 5 61 Cl 0.24582758767732 0.19658003129010 0.03877394437427 35.453 > 6 62 Cl 0.57916092101065 0.19658003129010 0.03877394437427 35.453 > 6 63 Cl 0.91249425434398 0.19658003129010 0.03877394437427 35.453 > 6 64 Cl 0.24582758767732 0.69658003129010 0.03877394437427 35.453 > 6 65 Cl 0.57916092101065 0.69658003129010 0.03877394437427 35.453 > 6 66 Cl 0.91249425434398 0.69658003129010 0.03877394437427 35.453 > 6 67 Cl 0.24582758767732 0.19658003129010 0.53877394437427 35.453 > 6 68 Cl 0.57916092101065 0.19658003129010 0.53877394437427 35.453 > 6 69 Cl 0.91249425434398 0.19658003129010 0.53877394437427 35.453 > 6 70 Cl 0.24582758767732 0.69658003129010 0.53877394437427 35.453 > 6 71 Cl 0.57916092101065 0.69658003129010 0.53877394437427 35.453 > 6 72 Cl 0.91249425434398 0.69658003129010 0.53877394437427 35.453 > 6 73 Cl 0.25417241232268 0.44658003129010 0.03877394437427 35.453 > 7 74 Cl 0.58750574565602 0.44658003129010 0.03877394437427 35.453 > 7 75 Cl 0.92083907898935 0.44658003129010 0.03877394437427 35.453 > 7 76 Cl 0.25417241232268 0.94658003129010 0.03877394437427 35.453 > 7 77 Cl 0.58750574565602 0.94658003129010 0.03877394437427 35.453 > 7 78 Cl 0.92083907898935 0.94658003129010 0.03877394437427 35.453 > 7 79 Cl 0.25417241232268 0.44658003129010 0.53877394437427 35.453 > 7 80 Cl 0.58750574565602 0.44658003129010 0.53877394437427 35.453 > 7 81 Cl 0.92083907898935 0.44658003129010 0.53877394437427 35.453 > 7 82 Cl 0.25417241232268 0.94658003129010 0.53877394437427 35.453 > 7 83 Cl 0.58750574565602 0.94658003129010 0.53877394437427 35.453 > 7 84 Cl 0.92083907898935 0.94658003129010 0.53877394437427 35.453 > 7 85 Cl 0.07916092101065 0.44658003129010 0.21122605562573 35.453 > 8 86 Cl 0.41249425434398 0.44658003129010 0.21122605562573 35.453 > 8 87 Cl 0.74582758767732 0.44658003129010 0.21122605562573 35.453 > 8 88 Cl 0.07916092101065 0.94658003129010 0.21122605562573 35.453 > 8 89 Cl 0.41249425434398 0.94658003129010 0.21122605562573 35.453 > 8 90 Cl 0.74582758767732 0.94658003129010 0.21122605562573 35.453 > 8 91 Cl 0.07916092101065 0.44658003129010 0.71122605562573 35.453 > 8 92 Cl 0.41249425434398 0.44658003129010 0.71122605562573 35.453 > 8 93 Cl 0.74582758767732 0.44658003129010 0.71122605562573 35.453 > 8 94 Cl 0.07916092101065 0.94658003129010 0.71122605562573 35.453 > 8 95 Cl 0.41249425434398 0.94658003129010 0.71122605562573 35.453 > 8 96 Cl 0.74582758767732 0.94658003129010 0.71122605562573 35.453 > 8 97 Cl 0.24582758767732 0.30341996870990 0.28877394437427 35.453 > 9 98 Cl 0.57916092101065 0.30341996870990 0.28877394437427 35.453 > 9 99 Cl 0.91249425434398 0.30341996870990 0.28877394437427 35.453 > 9 100 Cl 0.24582758767732 0.80341996870990 0.28877394437427 35.453 > 9 101 Cl 0.57916092101065 0.80341996870990 0.28877394437427 35.453 > 9 102 Cl 0.91249425434398 0.80341996870990 0.28877394437427 35.453 > 9 103 Cl 0.24582758767732 0.30341996870990 0.78877394437427 35.453 > 9 104 Cl 0.57916092101065 0.30341996870990 0.78877394437427 35.453 > 9 105 Cl 0.91249425434398 0.30341996870990 0.78877394437427 35.453 > 9 106 Cl 0.24582758767732 0.80341996870990 0.78877394437427 35.453 > 9 107 Cl 0.57916092101065 0.80341996870990 0.78877394437427 35.453 > 9 108 Cl 0.91249425434398 0.80341996870990 0.78877394437427 35.453 > 9 109 Cl 0.08750574565602 0.30341996870990 0.46122605562573 35.453 > 10 110 Cl 0.42083907898935 0.30341996870990 0.46122605562573 35.453 > 10 111 Cl 0.75417241232268 0.30341996870990 0.46122605562573 35.453 > 10 112 Cl 0.08750574565602 0.80341996870990 0.46122605562573 35.453 > 10 113 Cl 0.42083907898935 0.80341996870990 0.46122605562573 35.453 > 10 114 Cl 0.75417241232268 0.80341996870990 0.46122605562573 35.453 > 10 115 Cl 0.08750574565602 0.30341996870990 0.96122605562573 35.453 > 10 116 Cl 0.42083907898935 0.30341996870990 0.96122605562573 35.453 > 10 117 Cl 0.75417241232268 0.30341996870990 0.96122605562573 35.453 > 10 118 Cl 0.08750574565602 0.80341996870990 0.96122605562573 35.453 > 10 119 Cl 0.42083907898935 0.80341996870990 0.96122605562573 35.453 > 10 120 Cl 0.75417241232268 0.80341996870990 0.96122605562573 35.453 > 10 121 Cl 0.08750574565602 0.19658003129010 0.21122605562573 35.453 > 11 122 Cl 0.42083907898935 0.19658003129010 0.21122605562573 35.453 > 11 123 Cl 0.75417241232268 0.19658003129010 0.21122605562573 35.453 > 11 124 Cl 0.08750574565602 0.69658003129010 0.21122605562573 35.453 > 11 125 Cl 0.42083907898935 0.69658003129010 0.21122605562573 35.453 > 11 126 Cl 0.75417241232268 0.69658003129010 0.21122605562573 35.453 > 11 127 Cl 0.08750574565602 0.19658003129010 0.71122605562573 35.453 > 11 128 Cl 0.42083907898935 0.19658003129010 0.71122605562573 35.453 > 11 129 Cl 0.75417241232268 0.19658003129010 0.71122605562573 35.453 > 11 130 Cl 0.08750574565602 0.69658003129010 0.71122605562573 35.453 > 11 131 Cl 0.42083907898935 0.69658003129010 0.71122605562573 35.453 > 11 132 Cl 0.75417241232268 0.69658003129010 0.71122605562573 35.453 > 11 133 Cl 0.25417241232268 0.05341996870990 0.28877394437427 35.453 > 12 134 Cl 0.58750574565602 0.05341996870990 0.28877394437427 35.453 > 12 135 Cl 0.92083907898935 0.05341996870990 0.28877394437427 35.453 > 12 136 Cl 0.25417241232268 0.55341996870990 0.28877394437427 35.453 > 12 137 Cl 0.58750574565602 0.55341996870990 0.28877394437427 35.453 > 12 138 Cl 0.92083907898935 0.55341996870990 0.28877394437427 35.453 > 12 139 Cl 0.25417241232268 0.05341996870990 0.78877394437427 35.453 > 12 140 Cl 0.58750574565602 0.05341996870990 0.78877394437427 35.453 > 12 141 Cl 0.92083907898935 0.05341996870990 0.78877394437427 35.453 > 12 142 Cl 0.25417241232268 0.55341996870990 0.78877394437427 35.453 > 12 143 Cl 0.58750574565602 0.55341996870990 0.78877394437427 35.453 > 12 144 Cl 0.92083907898935 0.55341996870990 0.78877394437427 35.453 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.8803832 0.0000000 0.0000000 0.0000000 2.9124025 0.0000000 0.0000000 0.0000000 2.9418379-------------------------- Born effective charges -------------------------- 1 Ca 2.3058925 0.0000000 0.1228958 0.0000000 2.3880945 0.0000000 0.0430103 0.0000000 2.4742607 2 Ca 2.3058925 0.0000000 -0.1228958 0.0000000 2.3880945 0.0000000 -0.0430103 0.0000000 2.4742607 3 Ca 2.3058925 0.0000000 0.1228958 0.0000000 2.3880945 0.0000000 0.0430103 0.0000000 2.4742607 4 Ca 2.3058925 0.0000000 -0.1228958 0.0000000 2.3880945 0.0000000 -0.0430103 0.0000000 2.4742607 5 Cl -1.1529462 -0.4258376 0.2874207 -0.4387449 -1.1940472 -0.0263737 0.2849640 -0.0566810 -1.2371304 6 Cl -1.1529462 0.4258376 -0.2874207 0.4387449 -1.1940472 -0.0263737 -0.2849640 -0.0566810 -1.2371304 7 Cl -1.1529462 -0.4258376 0.2874207 -0.4387449 -1.1940472 -0.0263737 0.2849640 -0.0566810 -1.2371304 8 Cl -1.1529462 0.4258376 0.2874207 0.4387449 -1.1940472 0.0263737 0.2849640 0.0566810 -1.2371304 9 Cl -1.1529462 -0.4258376 -0.2874207 -0.4387449 -1.1940472 0.0263737 -0.2849640 0.0566810 -1.2371304 10 Cl -1.1529462 0.4258376 -0.2874207 0.4387449 -1.1940472 -0.0263737 -0.2849640 -0.0566810 -1.2371304 11 Cl -1.1529462 -0.4258376 -0.2874207 -0.4387449 -1.1940472 0.0263737 -0.2849640 0.0566810 -1.2371304 12 Cl -1.1529462 0.4258376 0.2874207 0.4387449 -1.1940472 0.0263737 0.2849640 0.0566810 -1.2371304----------------------------------------------------------------------------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: 432/432Permutation basis: 8352/8352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1046Number of blocks in projector: 1046Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 220Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 212Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 212Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 134Use standard eigh solver.Tree of FC basis block matrices:- (1046, 1032), data: False|-- (134, 132), data: True|-- (134, 132), data: True|-- (134, 132), data: True|-- (212, 210), data: True|-- (212, 210), data: True|-- (220, 216), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.007Solver_block: 100 / 240 - Time: 1.626Solver_block: 200 / 240 - Time: 1.558Solver_block: 240 / 240 - Time: 0.696Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.910--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432Permutation basis: 8352/8352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1046Number of blocks in projector: 1046Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 220Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 212Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 212Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 134Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 134Use standard eigh solver.Tree of FC basis block matrices:- (1046, 1032), data: False|-- (134, 132), data: True|-- (134, 132), data: True|-- (134, 132), data: True|-- (212, 210), data: True|-- (212, 210), data: True|-- (220, 216), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 19:34:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 19:34:37]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pbcn (60)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.248298780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.561802129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.855607130000000Atomic positions (fractional): 1 Ca 0.00000000000000 0.84582333915018 0.75000000000000 40.078 2 Ca 0.50000000000000 0.34582333915018 0.75000000000000 40.078 3 Ca 0.00000000000000 0.15417666084982 0.25000000000000 40.078 4 Ca 0.50000000000000 0.65417666084982 0.25000000000000 40.078 5 Cl 0.23748276303195 0.10683993741980 0.92245211125146 35.453 6 Cl 0.73748276303195 0.39316006258020 0.07754788874854 35.453 7 Cl 0.76251723696805 0.89316006258020 0.07754788874854 35.453 8 Cl 0.23748276303195 0.89316006258020 0.42245211125146 35.453 9 Cl 0.73748276303195 0.60683993741980 0.57754788874854 35.453 10 Cl 0.26251723696805 0.60683993741980 0.92245211125146 35.453 11 Cl 0.26251723696805 0.39316006258020 0.42245211125146 35.453 12 Cl 0.76251723696805 0.10683993741980 0.57754788874854 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 18.744896340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.123604259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.711214260000000Atomic positions (fractional): 1 Ca 0.00000000000000 0.42291166957509 0.37500000000000 40.078 > 1 2 Ca 0.33333333333333 0.42291166957509 0.37500000000000 40.078 > 1 3 Ca 0.66666666666667 0.42291166957509 0.37500000000000 40.078 > 1 4 Ca 0.00000000000000 0.92291166957509 0.37500000000000 40.078 > 1 5 Ca 0.33333333333333 0.92291166957509 0.37500000000000 40.078 > 1 6 Ca 0.66666666666667 0.92291166957509 0.37500000000000 40.078 > 1 7 Ca 0.00000000000000 0.42291166957509 0.87500000000000 40.078 > 1 8 Ca 0.33333333333333 0.42291166957509 0.87500000000000 40.078 > 1 9 Ca 0.66666666666667 0.42291166957509 0.87500000000000 40.078 > 1 10 Ca 0.00000000000000 0.92291166957509 0.87500000000000 40.078 > 1 11 Ca 0.33333333333333 0.92291166957509 0.87500000000000 40.078 > 1 12 Ca 0.66666666666667 0.92291166957509 0.87500000000000 40.078 > 1 13 Ca 0.16666666666667 0.17291166957509 0.37500000000000 40.078 > 13 14 Ca 0.50000000000000 0.17291166957509 0.37500000000000 40.078 > 13 15 Ca 0.83333333333333 0.17291166957509 0.37500000000000 40.078 > 13 16 Ca 0.16666666666667 0.67291166957509 0.37500000000000 40.078 > 13 17 Ca 0.50000000000000 0.67291166957509 0.37500000000000 40.078 > 13 18 Ca 0.83333333333333 0.67291166957509 0.37500000000000 40.078 > 13 19 Ca 0.16666666666667 0.17291166957509 0.87500000000000 40.078 > 13 20 Ca 0.50000000000000 0.17291166957509 0.87500000000000 40.078 > 13 21 Ca 0.83333333333333 0.17291166957509 0.87500000000000 40.078 > 13 22 Ca 0.16666666666667 0.67291166957509 0.87500000000000 40.078 > 13 23 Ca 0.50000000000000 0.67291166957509 0.87500000000000 40.078 > 13 24 Ca 0.83333333333333 0.67291166957509 0.87500000000000 40.078 > 13 25 Ca 0.00000000000000 0.07708833042491 0.12500000000000 40.078 > 25 26 Ca 0.33333333333333 0.07708833042491 0.12500000000000 40.078 > 25 27 Ca 0.66666666666667 0.07708833042491 0.12500000000000 40.078 > 25 28 Ca 0.00000000000000 0.57708833042491 0.12500000000000 40.078 > 25 29 Ca 0.33333333333333 0.57708833042491 0.12500000000000 40.078 > 25 30 Ca 0.66666666666667 0.57708833042491 0.12500000000000 40.078 > 25 31 Ca 0.00000000000000 0.07708833042491 0.62500000000000 40.078 > 25 32 Ca 0.33333333333333 0.07708833042491 0.62500000000000 40.078 > 25 33 Ca 0.66666666666667 0.07708833042491 0.62500000000000 40.078 > 25 34 Ca 0.00000000000000 0.57708833042491 0.62500000000000 40.078 > 25 35 Ca 0.33333333333333 0.57708833042491 0.62500000000000 40.078 > 25 36 Ca 0.66666666666667 0.57708833042491 0.62500000000000 40.078 > 25 37 Ca 0.16666666666667 0.32708833042491 0.12500000000000 40.078 > 37 38 Ca 0.50000000000000 0.32708833042491 0.12500000000000 40.078 > 37 39 Ca 0.83333333333333 0.32708833042491 0.12500000000000 40.078 > 37 40 Ca 0.16666666666667 0.82708833042491 0.12500000000000 40.078 > 37 41 Ca 0.50000000000000 0.82708833042491 0.12500000000000 40.078 > 37 42 Ca 0.83333333333333 0.82708833042491 0.12500000000000 40.078 > 37 43 Ca 0.16666666666667 0.32708833042491 0.62500000000000 40.078 > 37 44 Ca 0.50000000000000 0.32708833042491 0.62500000000000 40.078 > 37 45 Ca 0.83333333333333 0.32708833042491 0.62500000000000 40.078 > 37 46 Ca 0.16666666666667 0.82708833042491 0.62500000000000 40.078 > 37 47 Ca 0.50000000000000 0.82708833042491 0.62500000000000 40.078 > 37 48 Ca 0.83333333333333 0.82708833042491 0.62500000000000 40.078 > 37 49 Cl 0.07916092101065 0.05341996870990 0.46122605562573 35.453 > 49 50 Cl 0.41249425434398 0.05341996870990 0.46122605562573 35.453 > 49 51 Cl 0.74582758767732 0.05341996870990 0.46122605562573 35.453 > 49 52 Cl 0.07916092101065 0.55341996870990 0.46122605562573 35.453 > 49 53 Cl 0.41249425434398 0.55341996870990 0.46122605562573 35.453 > 49 54 Cl 0.74582758767732 0.55341996870990 0.46122605562573 35.453 > 49 55 Cl 0.07916092101065 0.05341996870990 0.96122605562573 35.453 > 49 56 Cl 0.41249425434398 0.05341996870990 0.96122605562573 35.453 > 49 57 Cl 0.74582758767732 0.05341996870990 0.96122605562573 35.453 > 49 58 Cl 0.07916092101065 0.55341996870990 0.96122605562573 35.453 > 49 59 Cl 0.41249425434398 0.55341996870990 0.96122605562573 35.453 > 49 60 Cl 0.74582758767732 0.55341996870990 0.96122605562573 35.453 > 49 61 Cl 0.24582758767732 0.19658003129010 0.03877394437427 35.453 > 61 62 Cl 0.57916092101065 0.19658003129010 0.03877394437427 35.453 > 61 63 Cl 0.91249425434398 0.19658003129010 0.03877394437427 35.453 > 61 64 Cl 0.24582758767732 0.69658003129010 0.03877394437427 35.453 > 61 65 Cl 0.57916092101065 0.69658003129010 0.03877394437427 35.453 > 61 66 Cl 0.91249425434398 0.69658003129010 0.03877394437427 35.453 > 61 67 Cl 0.24582758767732 0.19658003129010 0.53877394437427 35.453 > 61 68 Cl 0.57916092101065 0.19658003129010 0.53877394437427 35.453 > 61 69 Cl 0.91249425434398 0.19658003129010 0.53877394437427 35.453 > 61 70 Cl 0.24582758767732 0.69658003129010 0.53877394437427 35.453 > 61 71 Cl 0.57916092101065 0.69658003129010 0.53877394437427 35.453 > 61 72 Cl 0.91249425434398 0.69658003129010 0.53877394437427 35.453 > 61 73 Cl 0.25417241232268 0.44658003129010 0.03877394437427 35.453 > 73 74 Cl 0.58750574565602 0.44658003129010 0.03877394437427 35.453 > 73 75 Cl 0.92083907898935 0.44658003129010 0.03877394437427 35.453 > 73 76 Cl 0.25417241232268 0.94658003129010 0.03877394437427 35.453 > 73 77 Cl 0.58750574565602 0.94658003129010 0.03877394437427 35.453 > 73 78 Cl 0.92083907898935 0.94658003129010 0.03877394437427 35.453 > 73 79 Cl 0.25417241232268 0.44658003129010 0.53877394437427 35.453 > 73 80 Cl 0.58750574565602 0.44658003129010 0.53877394437427 35.453 > 73 81 Cl 0.92083907898935 0.44658003129010 0.53877394437427 35.453 > 73 82 Cl 0.25417241232268 0.94658003129010 0.53877394437427 35.453 > 73 83 Cl 0.58750574565602 0.94658003129010 0.53877394437427 35.453 > 73 84 Cl 0.92083907898935 0.94658003129010 0.53877394437427 35.453 > 73 85 Cl 0.07916092101065 0.44658003129010 0.21122605562573 35.453 > 85 86 Cl 0.41249425434398 0.44658003129010 0.21122605562573 35.453 > 85 87 Cl 0.74582758767732 0.44658003129010 0.21122605562573 35.453 > 85 88 Cl 0.07916092101065 0.94658003129010 0.21122605562573 35.453 > 85 89 Cl 0.41249425434398 0.94658003129010 0.21122605562573 35.453 > 85 90 Cl 0.74582758767732 0.94658003129010 0.21122605562573 35.453 > 85 91 Cl 0.07916092101065 0.44658003129010 0.71122605562573 35.453 > 85 92 Cl 0.41249425434398 0.44658003129010 0.71122605562573 35.453 > 85 93 Cl 0.74582758767732 0.44658003129010 0.71122605562573 35.453 > 85 94 Cl 0.07916092101065 0.94658003129010 0.71122605562573 35.453 > 85 95 Cl 0.41249425434398 0.94658003129010 0.71122605562573 35.453 > 85 96 Cl 0.74582758767732 0.94658003129010 0.71122605562573 35.453 > 85 97 Cl 0.24582758767732 0.30341996870990 0.28877394437427 35.453 > 97 98 Cl 0.57916092101065 0.30341996870990 0.28877394437427 35.453 > 97 99 Cl 0.91249425434398 0.30341996870990 0.28877394437427 35.453 > 97 100 Cl 0.24582758767732 0.80341996870990 0.28877394437427 35.453 > 97 101 Cl 0.57916092101065 0.80341996870990 0.28877394437427 35.453 > 97 102 Cl 0.91249425434398 0.80341996870990 0.28877394437427 35.453 > 97 103 Cl 0.24582758767732 0.30341996870990 0.78877394437427 35.453 > 97 104 Cl 0.57916092101065 0.30341996870990 0.78877394437427 35.453 > 97 105 Cl 0.91249425434398 0.30341996870990 0.78877394437427 35.453 > 97 106 Cl 0.24582758767732 0.80341996870990 0.78877394437427 35.453 > 97 107 Cl 0.57916092101065 0.80341996870990 0.78877394437427 35.453 > 97 108 Cl 0.91249425434398 0.80341996870990 0.78877394437427 35.453 > 97 109 Cl 0.08750574565602 0.30341996870990 0.46122605562573 35.453 > 109 110 Cl 0.42083907898935 0.30341996870990 0.46122605562573 35.453 > 109 111 Cl 0.75417241232268 0.30341996870990 0.46122605562573 35.453 > 109 112 Cl 0.08750574565602 0.80341996870990 0.46122605562573 35.453 > 109 113 Cl 0.42083907898935 0.80341996870990 0.46122605562573 35.453 > 109 114 Cl 0.75417241232268 0.80341996870990 0.46122605562573 35.453 > 109 115 Cl 0.08750574565602 0.30341996870990 0.96122605562573 35.453 > 109 116 Cl 0.42083907898935 0.30341996870990 0.96122605562573 35.453 > 109 117 Cl 0.75417241232268 0.30341996870990 0.96122605562573 35.453 > 109 118 Cl 0.08750574565602 0.80341996870990 0.96122605562573 35.453 > 109 119 Cl 0.42083907898935 0.80341996870990 0.96122605562573 35.453 > 109 120 Cl 0.75417241232268 0.80341996870990 0.96122605562573 35.453 > 109 121 Cl 0.08750574565602 0.19658003129010 0.21122605562573 35.453 > 121 122 Cl 0.42083907898935 0.19658003129010 0.21122605562573 35.453 > 121 123 Cl 0.75417241232268 0.19658003129010 0.21122605562573 35.453 > 121 124 Cl 0.08750574565602 0.69658003129010 0.21122605562573 35.453 > 121 125 Cl 0.42083907898935 0.69658003129010 0.21122605562573 35.453 > 121 126 Cl 0.75417241232268 0.69658003129010 0.21122605562573 35.453 > 121 127 Cl 0.08750574565602 0.19658003129010 0.71122605562573 35.453 > 121 128 Cl 0.42083907898935 0.19658003129010 0.71122605562573 35.453 > 121 129 Cl 0.75417241232268 0.19658003129010 0.71122605562573 35.453 > 121 130 Cl 0.08750574565602 0.69658003129010 0.71122605562573 35.453 > 121 131 Cl 0.42083907898935 0.69658003129010 0.71122605562573 35.453 > 121 132 Cl 0.75417241232268 0.69658003129010 0.71122605562573 35.453 > 121 133 Cl 0.25417241232268 0.05341996870990 0.28877394437427 35.453 > 133 134 Cl 0.58750574565602 0.05341996870990 0.28877394437427 35.453 > 133 135 Cl 0.92083907898935 0.05341996870990 0.28877394437427 35.453 > 133 136 Cl 0.25417241232268 0.55341996870990 0.28877394437427 35.453 > 133 137 Cl 0.58750574565602 0.55341996870990 0.28877394437427 35.453 > 133 138 Cl 0.92083907898935 0.55341996870990 0.28877394437427 35.453 > 133 139 Cl 0.25417241232268 0.05341996870990 0.78877394437427 35.453 > 133 140 Cl 0.58750574565602 0.05341996870990 0.78877394437427 35.453 > 133 141 Cl 0.92083907898935 0.05341996870990 0.78877394437427 35.453 > 133 142 Cl 0.25417241232268 0.55341996870990 0.78877394437427 35.453 > 133 143 Cl 0.58750574565602 0.55341996870990 0.78877394437427 35.453 > 133 144 Cl 0.92083907898935 0.55341996870990 0.78877394437427 35.453 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.8803832 0.0000000 0.0000000 0.0000000 2.9124025 0.0000000 0.0000000 0.0000000 2.9418379-------------------------- Born effective charges -------------------------- 1 Ca 2.3058925 0.0000000 0.1228958 0.0000000 2.3880945 0.0000000 0.0430103 0.0000000 2.4742607 2 Ca 2.3058925 0.0000000 -0.1228958 0.0000000 2.3880945 0.0000000 -0.0430103 0.0000000 2.4742607 3 Ca 2.3058925 0.0000000 0.1228958 0.0000000 2.3880945 0.0000000 0.0430103 0.0000000 2.4742607 4 Ca 2.3058925 0.0000000 -0.1228958 0.0000000 2.3880945 0.0000000 -0.0430103 0.0000000 2.4742607 5 Cl -1.1529462 -0.4258376 0.2874207 -0.4387449 -1.1940472 -0.0263737 0.2849640 -0.0566810 -1.2371304 6 Cl -1.1529462 0.4258376 -0.2874207 0.4387449 -1.1940472 -0.0263737 -0.2849640 -0.0566810 -1.2371304 7 Cl -1.1529462 -0.4258376 0.2874207 -0.4387449 -1.1940472 -0.0263737 0.2849640 -0.0566810 -1.2371304 8 Cl -1.1529462 0.4258376 0.2874207 0.4387449 -1.1940472 0.0263737 0.2849640 0.0566810 -1.2371304 9 Cl -1.1529462 -0.4258376 -0.2874207 -0.4387449 -1.1940472 0.0263737 -0.2849640 0.0566810 -1.2371304 10 Cl -1.1529462 0.4258376 -0.2874207 0.4387449 -1.1940472 -0.0263737 -0.2849640 -0.0566810 -1.2371304 11 Cl -1.1529462 -0.4258376 -0.2874207 -0.4387449 -1.1940472 0.0263737 -0.2849640 0.0566810 -1.2371304 12 Cl -1.1529462 0.4258376 0.2874207 0.4387449 -1.1940472 0.0263737 0.2849640 0.0566810 -1.2371304----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 19:34:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 19:34:51]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pbcn (60)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.248298780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.561802129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.855607130000000Atomic positions (fractional): 1 Ca 0.00000000000000 0.84582333915018 0.75000000000000 40.078 2 Ca 0.50000000000000 0.34582333915018 0.75000000000000 40.078 3 Ca 0.00000000000000 0.15417666084982 0.25000000000000 40.078 4 Ca 0.50000000000000 0.65417666084982 0.25000000000000 40.078 5 Cl 0.23748276303195 0.10683993741980 0.92245211125146 35.453 6 Cl 0.73748276303195 0.39316006258020 0.07754788874854 35.453 7 Cl 0.76251723696805 0.89316006258020 0.07754788874854 35.453 8 Cl 0.23748276303195 0.89316006258020 0.42245211125146 35.453 9 Cl 0.73748276303195 0.60683993741980 0.57754788874854 35.453 10 Cl 0.26251723696805 0.60683993741980 0.92245211125146 35.453 11 Cl 0.26251723696805 0.39316006258020 0.42245211125146 35.453 12 Cl 0.76251723696805 0.10683993741980 0.57754788874854 35.453-------------------------------- supercell ---------------------------------Lattice vectors: a 18.744896340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.123604259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.711214260000000Atomic positions (fractional): 1 Ca 0.00000000000000 0.42291166957509 0.37500000000000 40.078 > 1 2 Ca 0.33333333333333 0.42291166957509 0.37500000000000 40.078 > 1 3 Ca 0.66666666666667 0.42291166957509 0.37500000000000 40.078 > 1 4 Ca 0.00000000000000 0.92291166957509 0.37500000000000 40.078 > 1 5 Ca 0.33333333333333 0.92291166957509 0.37500000000000 40.078 > 1 6 Ca 0.66666666666667 0.92291166957509 0.37500000000000 40.078 > 1 7 Ca 0.00000000000000 0.42291166957509 0.87500000000000 40.078 > 1 8 Ca 0.33333333333333 0.42291166957509 0.87500000000000 40.078 > 1 9 Ca 0.66666666666667 0.42291166957509 0.87500000000000 40.078 > 1 10 Ca 0.00000000000000 0.92291166957509 0.87500000000000 40.078 > 1 11 Ca 0.33333333333333 0.92291166957509 0.87500000000000 40.078 > 1 12 Ca 0.66666666666667 0.92291166957509 0.87500000000000 40.078 > 1 13 Ca 0.16666666666667 0.17291166957509 0.37500000000000 40.078 > 13 14 Ca 0.50000000000000 0.17291166957509 0.37500000000000 40.078 > 13 15 Ca 0.83333333333333 0.17291166957509 0.37500000000000 40.078 > 13 16 Ca 0.16666666666667 0.67291166957509 0.37500000000000 40.078 > 13 17 Ca 0.50000000000000 0.67291166957509 0.37500000000000 40.078 > 13 18 Ca 0.83333333333333 0.67291166957509 0.37500000000000 40.078 > 13 19 Ca 0.16666666666667 0.17291166957509 0.87500000000000 40.078 > 13 20 Ca 0.50000000000000 0.17291166957509 0.87500000000000 40.078 > 13 21 Ca 0.83333333333333 0.17291166957509 0.87500000000000 40.078 > 13 22 Ca 0.16666666666667 0.67291166957509 0.87500000000000 40.078 > 13 23 Ca 0.50000000000000 0.67291166957509 0.87500000000000 40.078 > 13 24 Ca 0.83333333333333 0.67291166957509 0.87500000000000 40.078 > 13 25 Ca 0.00000000000000 0.07708833042491 0.12500000000000 40.078 > 25 26 Ca 0.33333333333333 0.07708833042491 0.12500000000000 40.078 > 25 27 Ca 0.66666666666667 0.07708833042491 0.12500000000000 40.078 > 25 28 Ca 0.00000000000000 0.57708833042491 0.12500000000000 40.078 > 25 29 Ca 0.33333333333333 0.57708833042491 0.12500000000000 40.078 > 25 30 Ca 0.66666666666667 0.57708833042491 0.12500000000000 40.078 > 25 31 Ca 0.00000000000000 0.07708833042491 0.62500000000000 40.078 > 25 32 Ca 0.33333333333333 0.07708833042491 0.62500000000000 40.078 > 25 33 Ca 0.66666666666667 0.07708833042491 0.62500000000000 40.078 > 25 34 Ca 0.00000000000000 0.57708833042491 0.62500000000000 40.078 > 25 35 Ca 0.33333333333333 0.57708833042491 0.62500000000000 40.078 > 25 36 Ca 0.66666666666667 0.57708833042491 0.62500000000000 40.078 > 25 37 Ca 0.16666666666667 0.32708833042491 0.12500000000000 40.078 > 37 38 Ca 0.50000000000000 0.32708833042491 0.12500000000000 40.078 > 37 39 Ca 0.83333333333333 0.32708833042491 0.12500000000000 40.078 > 37 40 Ca 0.16666666666667 0.82708833042491 0.12500000000000 40.078 > 37 41 Ca 0.50000000000000 0.82708833042491 0.12500000000000 40.078 > 37 42 Ca 0.83333333333333 0.82708833042491 0.12500000000000 40.078 > 37 43 Ca 0.16666666666667 0.32708833042491 0.62500000000000 40.078 > 37 44 Ca 0.50000000000000 0.32708833042491 0.62500000000000 40.078 > 37 45 Ca 0.83333333333333 0.32708833042491 0.62500000000000 40.078 > 37 46 Ca 0.16666666666667 0.82708833042491 0.62500000000000 40.078 > 37 47 Ca 0.50000000000000 0.82708833042491 0.62500000000000 40.078 > 37 48 Ca 0.83333333333333 0.82708833042491 0.62500000000000 40.078 > 37 49 Cl 0.07916092101065 0.05341996870990 0.46122605562573 35.453 > 49 50 Cl 0.41249425434398 0.05341996870990 0.46122605562573 35.453 > 49 51 Cl 0.74582758767732 0.05341996870990 0.46122605562573 35.453 > 49 52 Cl 0.07916092101065 0.55341996870990 0.46122605562573 35.453 > 49 53 Cl 0.41249425434398 0.55341996870990 0.46122605562573 35.453 > 49 54 Cl 0.74582758767732 0.55341996870990 0.46122605562573 35.453 > 49 55 Cl 0.07916092101065 0.05341996870990 0.96122605562573 35.453 > 49 56 Cl 0.41249425434398 0.05341996870990 0.96122605562573 35.453 > 49 57 Cl 0.74582758767732 0.05341996870990 0.96122605562573 35.453 > 49 58 Cl 0.07916092101065 0.55341996870990 0.96122605562573 35.453 > 49 59 Cl 0.41249425434398 0.55341996870990 0.96122605562573 35.453 > 49 60 Cl 0.74582758767732 0.55341996870990 0.96122605562573 35.453 > 49 61 Cl 0.24582758767732 0.19658003129010 0.03877394437427 35.453 > 61 62 Cl 0.57916092101065 0.19658003129010 0.03877394437427 35.453 > 61 63 Cl 0.91249425434398 0.19658003129010 0.03877394437427 35.453 > 61 64 Cl 0.24582758767732 0.69658003129010 0.03877394437427 35.453 > 61 65 Cl 0.57916092101065 0.69658003129010 0.03877394437427 35.453 > 61 66 Cl 0.91249425434398 0.69658003129010 0.03877394437427 35.453 > 61 67 Cl 0.24582758767732 0.19658003129010 0.53877394437427 35.453 > 61 68 Cl 0.57916092101065 0.19658003129010 0.53877394437427 35.453 > 61 69 Cl 0.91249425434398 0.19658003129010 0.53877394437427 35.453 > 61 70 Cl 0.24582758767732 0.69658003129010 0.53877394437427 35.453 > 61 71 Cl 0.57916092101065 0.69658003129010 0.53877394437427 35.453 > 61 72 Cl 0.91249425434398 0.69658003129010 0.53877394437427 35.453 > 61 73 Cl 0.25417241232268 0.44658003129010 0.03877394437427 35.453 > 73 74 Cl 0.58750574565602 0.44658003129010 0.03877394437427 35.453 > 73 75 Cl 0.92083907898935 0.44658003129010 0.03877394437427 35.453 > 73 76 Cl 0.25417241232268 0.94658003129010 0.03877394437427 35.453 > 73 77 Cl 0.58750574565602 0.94658003129010 0.03877394437427 35.453 > 73 78 Cl 0.92083907898935 0.94658003129010 0.03877394437427 35.453 > 73 79 Cl 0.25417241232268 0.44658003129010 0.53877394437427 35.453 > 73 80 Cl 0.58750574565602 0.44658003129010 0.53877394437427 35.453 > 73 81 Cl 0.92083907898935 0.44658003129010 0.53877394437427 35.453 > 73 82 Cl 0.25417241232268 0.94658003129010 0.53877394437427 35.453 > 73 83 Cl 0.58750574565602 0.94658003129010 0.53877394437427 35.453 > 73 84 Cl 0.92083907898935 0.94658003129010 0.53877394437427 35.453 > 73 85 Cl 0.07916092101065 0.44658003129010 0.21122605562573 35.453 > 85 86 Cl 0.41249425434398 0.44658003129010 0.21122605562573 35.453 > 85 87 Cl 0.74582758767732 0.44658003129010 0.21122605562573 35.453 > 85 88 Cl 0.07916092101065 0.94658003129010 0.21122605562573 35.453 > 85 89 Cl 0.41249425434398 0.94658003129010 0.21122605562573 35.453 > 85 90 Cl 0.74582758767732 0.94658003129010 0.21122605562573 35.453 > 85 91 Cl 0.07916092101065 0.44658003129010 0.71122605562573 35.453 > 85 92 Cl 0.41249425434398 0.44658003129010 0.71122605562573 35.453 > 85 93 Cl 0.74582758767732 0.44658003129010 0.71122605562573 35.453 > 85 94 Cl 0.07916092101065 0.94658003129010 0.71122605562573 35.453 > 85 95 Cl 0.41249425434398 0.94658003129010 0.71122605562573 35.453 > 85 96 Cl 0.74582758767732 0.94658003129010 0.71122605562573 35.453 > 85 97 Cl 0.24582758767732 0.30341996870990 0.28877394437427 35.453 > 97 98 Cl 0.57916092101065 0.30341996870990 0.28877394437427 35.453 > 97 99 Cl 0.91249425434398 0.30341996870990 0.28877394437427 35.453 > 97 100 Cl 0.24582758767732 0.80341996870990 0.28877394437427 35.453 > 97 101 Cl 0.57916092101065 0.80341996870990 0.28877394437427 35.453 > 97 102 Cl 0.91249425434398 0.80341996870990 0.28877394437427 35.453 > 97 103 Cl 0.24582758767732 0.30341996870990 0.78877394437427 35.453 > 97 104 Cl 0.57916092101065 0.30341996870990 0.78877394437427 35.453 > 97 105 Cl 0.91249425434398 0.30341996870990 0.78877394437427 35.453 > 97 106 Cl 0.24582758767732 0.80341996870990 0.78877394437427 35.453 > 97 107 Cl 0.57916092101065 0.80341996870990 0.78877394437427 35.453 > 97 108 Cl 0.91249425434398 0.80341996870990 0.78877394437427 35.453 > 97 109 Cl 0.08750574565602 0.30341996870990 0.46122605562573 35.453 > 109 110 Cl 0.42083907898935 0.30341996870990 0.46122605562573 35.453 > 109 111 Cl 0.75417241232268 0.30341996870990 0.46122605562573 35.453 > 109 112 Cl 0.08750574565602 0.80341996870990 0.46122605562573 35.453 > 109 113 Cl 0.42083907898935 0.80341996870990 0.46122605562573 35.453 > 109 114 Cl 0.75417241232268 0.80341996870990 0.46122605562573 35.453 > 109 115 Cl 0.08750574565602 0.30341996870990 0.96122605562573 35.453 > 109 116 Cl 0.42083907898935 0.30341996870990 0.96122605562573 35.453 > 109 117 Cl 0.75417241232268 0.30341996870990 0.96122605562573 35.453 > 109 118 Cl 0.08750574565602 0.80341996870990 0.96122605562573 35.453 > 109 119 Cl 0.42083907898935 0.80341996870990 0.96122605562573 35.453 > 109 120 Cl 0.75417241232268 0.80341996870990 0.96122605562573 35.453 > 109 121 Cl 0.08750574565602 0.19658003129010 0.21122605562573 35.453 > 121 122 Cl 0.42083907898935 0.19658003129010 0.21122605562573 35.453 > 121 123 Cl 0.75417241232268 0.19658003129010 0.21122605562573 35.453 > 121 124 Cl 0.08750574565602 0.69658003129010 0.21122605562573 35.453 > 121 125 Cl 0.42083907898935 0.69658003129010 0.21122605562573 35.453 > 121 126 Cl 0.75417241232268 0.69658003129010 0.21122605562573 35.453 > 121 127 Cl 0.08750574565602 0.19658003129010 0.71122605562573 35.453 > 121 128 Cl 0.42083907898935 0.19658003129010 0.71122605562573 35.453 > 121 129 Cl 0.75417241232268 0.19658003129010 0.71122605562573 35.453 > 121 130 Cl 0.08750574565602 0.69658003129010 0.71122605562573 35.453 > 121 131 Cl 0.42083907898935 0.69658003129010 0.71122605562573 35.453 > 121 132 Cl 0.75417241232268 0.69658003129010 0.71122605562573 35.453 > 121 133 Cl 0.25417241232268 0.05341996870990 0.28877394437427 35.453 > 133 134 Cl 0.58750574565602 0.05341996870990 0.28877394437427 35.453 > 133 135 Cl 0.92083907898935 0.05341996870990 0.28877394437427 35.453 > 133 136 Cl 0.25417241232268 0.55341996870990 0.28877394437427 35.453 > 133 137 Cl 0.58750574565602 0.55341996870990 0.28877394437427 35.453 > 133 138 Cl 0.92083907898935 0.55341996870990 0.28877394437427 35.453 > 133 139 Cl 0.25417241232268 0.05341996870990 0.78877394437427 35.453 > 133 140 Cl 0.58750574565602 0.05341996870990 0.78877394437427 35.453 > 133 141 Cl 0.92083907898935 0.05341996870990 0.78877394437427 35.453 > 133 142 Cl 0.25417241232268 0.55341996870990 0.78877394437427 35.453 > 133 143 Cl 0.58750574565602 0.55341996870990 0.78877394437427 35.453 > 133 144 Cl 0.92083907898935 0.55341996870990 0.78877394437427 35.453 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.8803832 0.0000000 0.0000000 0.0000000 2.9124025 0.0000000 0.0000000 0.0000000 2.9418379-------------------------- Born effective charges -------------------------- 1 Ca 2.3058925 0.0000000 0.1228958 0.0000000 2.3880945 0.0000000 0.0430103 0.0000000 2.4742607 2 Ca 2.3058925 0.0000000 -0.1228958 0.0000000 2.3880945 0.0000000 -0.0430103 0.0000000 2.4742607 3 Ca 2.3058925 0.0000000 0.1228958 0.0000000 2.3880945 0.0000000 0.0430103 0.0000000 2.4742607 4 Ca 2.3058925 0.0000000 -0.1228958 0.0000000 2.3880945 0.0000000 -0.0430103 0.0000000 2.4742607 5 Cl -1.1529462 -0.4258376 0.2874207 -0.4387449 -1.1940472 -0.0263737 0.2849640 -0.0566810 -1.2371304 6 Cl -1.1529462 0.4258376 -0.2874207 0.4387449 -1.1940472 -0.0263737 -0.2849640 -0.0566810 -1.2371304 7 Cl -1.1529462 -0.4258376 0.2874207 -0.4387449 -1.1940472 -0.0263737 0.2849640 -0.0566810 -1.2371304 8 Cl -1.1529462 0.4258376 0.2874207 0.4387449 -1.1940472 0.0263737 0.2849640 0.0566810 -1.2371304 9 Cl -1.1529462 -0.4258376 -0.2874207 -0.4387449 -1.1940472 0.0263737 -0.2849640 0.0566810 -1.2371304 10 Cl -1.1529462 0.4258376 -0.2874207 0.4387449 -1.1940472 -0.0263737 -0.2849640 -0.0566810 -1.2371304 11 Cl -1.1529462 -0.4258376 -0.2874207 -0.4387449 -1.1940472 0.0263737 -0.2849640 0.0566810 -1.2371304 12 Cl -1.1529462 0.4258376 0.2874207 0.4387449 -1.1940472 0.0263737 0.2849640 0.0566810 -1.2371304----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 7 7 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 299, Lambda: 0.11Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/80) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.393 ( 0.000 0.000 0.000) 0.000 6.526 ( 0.000 0.000 0.000) 0.000 6.587 ( 0.000 0.000 0.000) 0.000 6.674 ( 0.000 0.000 0.000) 0.000 6.813 ( 0.000 0.000 0.000) 0.000 6.910 ( 0.000 0.000 0.000) 0.000 7.000 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.121 ( 0.000 0.000 0.000) 0.000 7.483 ( 0.000 0.000 0.000) 0.000 7.492 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/80) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.460 ( 22.065 0.000 0.000) 22.065 0.551 ( 26.840 0.000 0.000) 26.840 0.788 ( 37.947 0.000 0.000) 37.947 1.395 ( 5.623 0.000 0.000) 5.623 1.620 ( -4.472 0.000 0.000) 4.472 2.036 ( -3.228 0.000 0.000) 3.228 2.417 ( -11.029 0.000 0.000) 11.029 2.542 ( -7.944 0.000 0.000) 7.944 2.553 ( -3.451 0.000 0.000) 3.451 2.822 ( 7.744 0.000 0.000) 7.744 2.863 ( 4.670 0.000 0.000) 4.670 2.927 ( -3.000 0.000 0.000) 3.000 2.990 ( 8.902 0.000 0.000) 8.902 3.079 ( 1.029 0.000 0.000) 1.029 3.204 ( 17.672 0.000 0.000) 17.672 3.768 ( 10.218 0.000 0.000) 10.218 4.195 ( -8.937 0.000 0.000) 8.937 4.723 ( 1.774 0.000 0.000) 1.774 4.759 ( -6.730 0.000 0.000) 6.730 4.978 ( -2.663 0.000 0.000) 2.663 5.335 ( -0.034 0.000 0.000) 0.034 6.030 ( -4.742 0.000 0.000) 4.742 6.073 ( -3.381 0.000 0.000) 3.381 6.163 ( -17.766 0.000 0.000) 17.766 6.351 ( 2.057 0.000 0.000) 2.057 6.526 ( -0.109 0.000 0.000) 0.109 6.652 ( 3.104 0.000 0.000) 3.104 6.667 ( -0.502 0.000 0.000) 0.502 6.765 ( -4.676 0.000 0.000) 4.676 6.928 ( 1.109 0.000 0.000) 1.109 7.027 ( -5.558 0.000 0.000) 5.558 7.108 ( -1.302 0.000 0.000) 1.302 7.467 ( -1.182 0.000 0.000) 1.182 7.507 ( 1.255 0.000 0.000) 1.255 7.756 ( 16.089 0.000 0.000) 16.089 9.409 ( -4.051 0.000 0.000) 4.051======================= Grid point 2 (3/80) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.867 ( 18.418 0.000 0.000) 18.418 1.047 ( 21.592 0.000 0.000) 21.592 1.453 ( 24.695 0.000 0.000) 24.695 1.515 ( -5.319 0.000 0.000) 5.319 1.561 ( 10.721 0.000 0.000) 10.721 1.997 ( 1.678 0.000 0.000) 1.678 2.233 ( -5.980 0.000 0.000) 5.980 2.427 ( -3.415 0.000 0.000) 3.415 2.524 ( 0.214 0.000 0.000) 0.214 2.840 ( -5.492 0.000 0.000) 5.492 2.902 ( -0.085 0.000 0.000) 0.085 2.942 ( 3.480 0.000 0.000) 3.480 3.038 ( -1.396 0.000 0.000) 1.396 3.214 ( 11.997 0.000 0.000) 11.997 3.671 ( 25.917 0.000 0.000) 25.917 3.972 ( -12.273 0.000 0.000) 12.273 4.054 ( 17.692 0.000 0.000) 17.692 4.523 ( -17.028 0.000 0.000) 17.028 4.771 ( 2.913 0.000 0.000) 2.913 4.921 ( -2.877 0.000 0.000) 2.877 5.297 ( -4.382 0.000 0.000) 4.382 5.769 ( -20.905 0.000 0.000) 20.905 5.923 ( -5.382 0.000 0.000) 5.382 5.994 ( -4.304 0.000 0.000) 4.304 6.390 ( 1.585 0.000 0.000) 1.585 6.525 ( 0.192 0.000 0.000) 0.192 6.639 ( -7.273 0.000 0.000) 7.273 6.666 ( 0.694 0.000 0.000) 0.694 6.684 ( -0.213 0.000 0.000) 0.213 6.922 ( -3.905 0.000 0.000) 3.905 6.927 ( -1.610 0.000 0.000) 1.610 7.070 ( -2.432 0.000 0.000) 2.432 7.457 ( 0.558 0.000 0.000) 0.558 7.533 ( 1.125 0.000 0.000) 1.125 8.120 ( 19.093 0.000 0.000) 19.093 9.288 ( -7.982 0.000 0.000) 7.982======================= Grid point 3 (4/80) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.195 ( 14.503 0.000 0.000) 14.503 1.352 ( 7.861 0.000 0.000) 7.861 1.433 ( -2.517 0.000 0.000) 2.517 1.620 ( -4.223 0.000 0.000) 4.223 1.805 ( 12.936 0.000 0.000) 12.936 2.127 ( 3.610 0.000 0.000) 3.610 2.238 ( 7.262 0.000 0.000) 7.262 2.438 ( 5.512 0.000 0.000) 5.512 2.534 ( -0.335 0.000 0.000) 0.335 2.714 ( -6.871 0.000 0.000) 6.871 2.879 ( -1.684 0.000 0.000) 1.684 2.938 ( -3.686 0.000 0.000) 3.686 3.128 ( 13.286 0.000 0.000) 13.286 3.434 ( 9.470 0.000 0.000) 9.470 3.748 ( -9.348 0.000 0.000) 9.348 4.093 ( -25.202 0.000 0.000) 25.202 4.203 ( 26.524 0.000 0.000) 26.524 4.446 ( 20.670 0.000 0.000) 20.670 4.838 ( 3.952 0.000 0.000) 3.952 4.855 ( -4.243 0.000 0.000) 4.243 5.142 ( -11.314 0.000 0.000) 11.314 5.338 ( -21.865 0.000 0.000) 21.865 5.837 ( -2.675 0.000 0.000) 2.675 5.903 ( -4.656 0.000 0.000) 4.656 6.414 ( 0.915 0.000 0.000) 0.915 6.506 ( -5.263 0.000 0.000) 5.263 6.538 ( 1.120 0.000 0.000) 1.120 6.639 ( -3.522 0.000 0.000) 3.522 6.701 ( 2.877 0.000 0.000) 2.877 6.865 ( -4.166 0.000 0.000) 4.166 6.900 ( 1.370 0.000 0.000) 1.370 7.014 ( -3.149 0.000 0.000) 3.149 7.487 ( 2.093 0.000 0.000) 2.093 7.544 ( -0.122 0.000 0.000) 0.122 8.492 ( 17.804 0.000 0.000) 17.804 9.091 ( -11.694 0.000 0.000) 11.694======================= Grid point 4 (5/80) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( -0.418 0.000 0.000) 0.418 1.411 ( 0.418 0.000 0.000) 0.418 1.452 ( -11.124 0.000 0.000) 11.124 1.452 ( 11.124 0.000 0.000) 11.124 2.042 ( -9.666 0.000 0.000) 9.666 2.042 ( 9.666 0.000 0.000) 9.666 2.444 ( -9.554 0.000 0.000) 9.554 2.444 ( 9.554 0.000 0.000) 9.554 2.575 ( -6.960 0.000 0.000) 6.960 2.575 ( 6.960 0.000 0.000) 6.960 2.866 ( -1.414 0.000 0.000) 1.414 2.866 ( 1.414 0.000 0.000) 1.414 3.559 ( -26.630 0.000 0.000) 26.630 3.559 ( 26.630 0.000 0.000) 26.630 3.593 ( -6.981 0.000 0.000) 6.981 3.593 ( 6.981 0.000 0.000) 6.981 4.675 ( -17.468 0.000 0.000) 17.468 4.675 ( 17.468 0.000 0.000) 17.468 4.844 ( -18.140 0.000 0.000) 18.140 4.844 ( 18.140 0.000 0.000) 18.140 4.966 ( -11.615 0.000 0.000) 11.615 4.966 ( 11.615 0.000 0.000) 11.615 5.829 ( -1.963 0.000 0.000) 1.963 5.829 ( 1.963 0.000 0.000) 1.963 6.438 ( -1.886 0.000 0.000) 1.886 6.438 ( 1.886 0.000 0.000) 1.886 6.574 ( -2.617 0.000 0.000) 2.617 6.574 ( 2.617 0.000 0.000) 2.617 6.776 ( -4.378 0.000 0.000) 4.378 6.776 ( 4.378 0.000 0.000) 4.378 6.949 ( -3.111 0.000 0.000) 3.111 6.949 ( 3.111 0.000 0.000) 3.111 7.527 ( -1.563 0.000 0.000) 1.563 7.527 ( 1.563 0.000 0.000) 1.563 8.823 ( -15.063 0.000 0.000) 15.063 8.823 ( 15.063 0.000 0.000) 15.063======================= Grid point 9 (6/80) =======================q-point: ( 0.00 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.380 ( 0.000 20.286 0.000) 20.286 0.526 ( 0.000 27.055 0.000) 27.055 0.817 ( 0.000 41.843 0.000) 41.843 1.368 ( 0.000 3.114 0.000) 3.114 1.750 ( 0.000 8.080 0.000) 8.080 2.179 ( 0.000 -15.979 0.000) 15.979 2.212 ( 0.000 12.495 0.000) 12.495 2.570 ( 0.000 -4.179 0.000) 4.179 2.599 ( 0.000 -7.003 0.000) 7.003 2.640 ( 0.000 -2.043 0.000) 2.043 2.827 ( 0.000 -18.066 0.000) 18.066 2.912 ( 0.000 6.027 0.000) 6.027 2.928 ( 0.000 -3.177 0.000) 3.177 3.095 ( 0.000 7.400 0.000) 7.400 3.192 ( 0.000 23.986 0.000) 23.986 3.965 ( 0.000 24.196 0.000) 24.196 4.243 ( 0.000 -5.187 0.000) 5.187 4.715 ( 0.000 1.156 0.000) 1.156 4.793 ( 0.000 -2.917 0.000) 2.917 5.021 ( 0.000 0.564 0.000) 0.564 5.300 ( 0.000 -2.908 0.000) 2.908 5.779 ( 0.000 -25.304 0.000) 25.304 6.143 ( 0.000 -1.365 0.000) 1.365 6.319 ( 0.000 -0.700 0.000) 0.700 6.506 ( 0.000 -4.496 0.000) 4.496 6.526 ( 0.000 0.119 0.000) 0.119 6.538 ( 0.000 -4.726 0.000) 4.726 6.744 ( 0.000 4.331 0.000) 4.331 6.916 ( 0.000 -0.429 0.000) 0.429 6.990 ( 0.000 -0.908 0.000) 0.908 7.080 ( 0.000 -1.081 0.000) 1.081 7.133 ( 0.000 1.086 0.000) 1.086 7.413 ( 0.000 -6.963 0.000) 6.963 7.470 ( 0.000 -2.268 0.000) 2.268 7.793 ( 0.000 19.409 0.000) 19.409 9.223 ( 0.000 -4.805 0.000) 4.805======================= Grid point 10 (7/80) =======================q-point: ( 0.12 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.440 ( 11.231 11.703 0.000) 16.220 0.587 ( 16.373 12.201 0.000) 20.419 1.227 ( 25.354 27.898 0.000) 37.697 1.425 ( 5.579 3.211 0.000) 6.437 1.698 ( -4.786 7.564 0.000) 8.951 2.112 ( -6.258 5.819 0.000) 8.546 2.334 ( 6.397 -14.614 0.000) 15.953 2.470 ( -7.168 2.002 0.000) 7.442 2.509 ( -3.299 -4.750 0.000) 5.783 2.778 ( 7.508 -4.276 0.000) 8.641 2.846 ( -1.606 0.040 0.000) 1.607 2.903 ( -2.446 -2.617 0.000) 3.582 2.904 ( 3.073 -13.422 0.000) 13.770 2.995 ( 0.790 8.688 0.000) 8.724 3.525 ( 20.858 22.338 0.000) 30.562 4.010 ( 4.986 20.733 0.000) 21.324 4.128 ( -10.669 -7.154 0.000) 12.845 4.736 ( -6.277 -2.729 0.000) 6.844 4.738 ( 2.406 2.153 0.000) 3.229 4.975 ( -4.086 -0.820 0.000) 4.168 5.309 ( 0.266 -2.446 0.000) 2.460 5.779 ( 0.194 -20.343 0.000) 20.343 6.045 ( -6.592 0.154 0.000) 6.594 6.294 ( -20.053 -4.014 0.000) 20.451 6.356 ( 2.412 -0.235 0.000) 2.424 6.496 ( -0.909 -1.868 0.000) 2.077 6.525 ( -0.135 0.249 0.000) 0.283 6.721 ( 0.464 -1.325 0.000) 1.404 6.834 ( -7.101 9.035 0.000) 11.492 6.933 ( 1.069 0.156 0.000) 1.081 7.129 ( -1.477 1.963 0.000) 2.457 7.232 ( 4.879 9.401 0.000) 10.591 7.401 ( 0.725 -6.231 0.000) 6.273 7.475 ( 1.077 -3.014 0.000) 3.201 7.820 ( 4.661 8.597 0.000) 9.779 9.252 ( -1.158 -11.588 0.000) 11.645======================= Grid point 11 (8/80) =======================q-point: ( 0.25 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.869 ( 25.038 -9.779 0.000) 26.880 0.928 ( 16.593 6.428 0.000) 17.795 1.552 ( 0.502 4.005 0.000) 4.036 1.617 ( 3.696 5.082 0.000) 6.284 1.645 ( 13.195 13.602 0.000) 18.951 1.968 ( -6.392 0.295 0.000) 6.399 2.371 ( -1.040 4.745 0.000) 4.858 2.385 ( -0.740 -2.608 0.000) 2.711 2.478 ( -0.325 -4.955 0.000) 4.965 2.836 ( -3.933 -0.507 0.000) 3.966 2.890 ( 2.820 -5.074 0.000) 5.805 2.917 ( 0.891 2.138 0.000) 2.316 2.946 ( 10.789 -11.733 0.000) 15.940 3.079 ( 4.898 0.863 0.000) 4.973 3.864 ( -14.390 -10.887 0.000) 18.044 3.949 ( 21.065 20.365 0.000) 29.300 4.183 ( 12.228 11.981 0.000) 17.119 4.518 ( -15.513 -1.195 0.000) 15.559 4.809 ( 4.528 4.688 0.000) 6.517 4.887 ( -4.309 -3.495 0.000) 5.548 5.285 ( -2.999 -0.994 0.000) 3.159 5.776 ( -5.644 -2.397 0.000) 6.132 5.868 ( -16.555 -10.739 0.000) 19.734 5.926 ( -5.100 0.257 0.000) 5.106 6.400 ( 1.925 0.765 0.000) 2.072 6.478 ( -0.863 -1.955 0.000) 2.137 6.526 ( 0.461 0.440 0.000) 0.637 6.743 ( 1.215 -1.513 0.000) 1.941 6.750 ( -2.075 6.790 0.000) 7.100 6.934 ( -1.416 -0.105 0.000) 1.420 7.083 ( -2.876 1.359 0.000) 3.181 7.151 ( -9.143 15.481 0.000) 17.980 7.440 ( 1.433 0.710 0.000) 1.599 7.503 ( 1.313 -3.079 0.000) 3.347 8.038 ( 15.726 -8.061 0.000) 17.671 9.158 ( -7.642 -12.492 0.000) 14.644======================= Grid point 12 (9/80) =======================q-point: ( 0.38 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( 13.549 4.173 0.000) 14.177 1.292 ( 14.276 -5.780 0.000) 15.402 1.485 ( -2.434 4.844 0.000) 5.422 1.683 ( -5.940 4.543 0.000) 7.478 1.809 ( 10.293 0.076 0.000) 10.293 1.932 ( 2.105 -7.456 0.000) 7.748 2.362 ( -0.493 -0.191 0.000) 0.529 2.422 ( 4.712 -0.271 0.000) 4.719 2.465 ( -1.804 -6.682 0.000) 6.921 2.745 ( -6.138 1.187 0.000) 6.252 2.878 ( -2.653 -4.074 0.000) 4.861 2.924 ( -1.456 7.102 0.000) 7.250 3.216 ( 12.454 -17.044 0.000) 21.110 3.244 ( 15.812 8.524 0.000) 17.963 3.604 ( -10.805 -13.342 0.000) 17.168 4.136 ( -22.006 2.530 0.000) 22.151 4.375 ( 22.080 13.263 0.000) 25.758 4.454 ( 13.242 1.942 0.000) 13.383 4.797 ( -5.046 -5.203 0.000) 7.248 4.918 ( 6.433 8.028 0.000) 10.287 5.193 ( -5.947 2.790 0.000) 6.569 5.347 ( -24.903 1.964 0.000) 24.980 5.836 ( 0.795 -5.374 0.000) 5.432 5.852 ( -2.013 1.432 0.000) 2.470 6.431 ( 1.227 1.868 0.000) 2.235 6.462 ( -0.693 -0.228 0.000) 0.730 6.553 ( 2.570 1.746 0.000) 3.107 6.737 ( 0.564 3.191 0.000) 3.241 6.746 ( -1.985 1.789 0.000) 2.672 6.860 ( -6.201 1.636 0.000) 6.413 6.986 ( -4.476 9.810 0.000) 10.783 7.022 ( -3.030 0.869 0.000) 3.152 7.471 ( 1.824 -0.884 0.000) 2.027 7.518 ( 0.094 -2.589 0.000) 2.590 8.375 ( 16.931 -12.138 0.000) 20.832 8.962 ( -11.738 -13.017 0.000) 17.528======================= Grid point 13 (10/80) =======================q-point: (-0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( -1.095 1.737 0.000) 2.053 1.409 ( 1.095 1.737 0.000) 2.053 1.524 ( -8.146 4.685 0.000) 9.397 1.524 ( 8.146 4.685 0.000) 9.397 1.958 ( -2.910 -7.409 0.000) 7.960 1.958 ( 2.910 -7.409 0.000) 7.960 2.396 ( -4.132 -5.136 0.000) 6.592 2.396 ( 4.132 -5.136 0.000) 6.592 2.564 ( -9.746 -2.775 0.000) 10.134 2.564 ( 9.746 -2.775 0.000) 10.134 2.875 ( -2.312 4.048 0.000) 4.661 2.875 ( 2.312 4.048 0.000) 4.661 3.418 ( -8.945 -14.709 0.000) 17.215 3.418 ( 8.945 -14.709 0.000) 17.215 3.670 ( -23.671 7.102 0.000) 24.713 3.670 ( 23.671 7.102 0.000) 24.713 4.669 ( -8.233 -4.039 0.000) 9.170 4.669 ( 8.233 -4.039 0.000) 9.170 4.845 ( -24.614 5.685 0.000) 25.262 4.845 ( 24.614 5.685 0.000) 25.262 5.059 ( -7.268 6.976 0.000) 10.074 5.059 ( 7.268 6.976 0.000) 10.074 5.839 ( -0.171 0.703 0.000) 0.723 5.839 ( 0.171 0.703 0.000) 0.723 6.449 ( -0.654 1.507 0.000) 1.643 6.449 ( 0.654 1.507 0.000) 1.643 6.642 ( -6.277 6.022 0.000) 8.699 6.642 ( 6.277 6.022 0.000) 8.699 6.769 ( -2.641 -0.309 0.000) 2.659 6.769 ( 2.641 -0.309 0.000) 2.659 6.972 ( -1.644 2.325 0.000) 2.848 6.972 ( 1.644 2.325 0.000) 2.848 7.505 ( -1.314 -1.945 0.000) 2.347 7.505 ( 1.314 -1.945 0.000) 2.347 8.695 ( -14.840 -13.093 0.000) 19.790 8.695 ( 14.840 -13.093 0.000) 19.790======================= Grid point 18 (11/80) =======================q-point: ( 0.00 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.767 ( 0.000 20.600 0.000) 20.600 1.006 ( 0.000 23.268 0.000) 23.268 1.449 ( 0.000 4.965 0.000) 4.965 1.554 ( 0.000 35.423 0.000) 35.423 1.870 ( 0.000 -16.646 0.000) 16.646 1.944 ( 0.000 11.612 0.000) 11.612 2.395 ( 0.000 -13.634 0.000) 13.634 2.421 ( 0.000 -11.176 0.000) 11.176 2.432 ( 0.000 8.637 0.000) 8.637 2.558 ( 0.000 -9.554 0.000) 9.554 2.583 ( 0.000 -4.039 0.000) 4.039 2.832 ( 0.000 -7.105 0.000) 7.105 3.177 ( 0.000 22.872 0.000) 22.872 3.280 ( 0.000 12.055 0.000) 12.055 3.703 ( 0.000 28.786 0.000) 28.786 4.089 ( 0.000 -11.225 0.000) 11.225 4.448 ( 0.000 25.542 0.000) 25.542 4.692 ( 0.000 -9.313 0.000) 9.313 4.747 ( 0.000 2.247 0.000) 2.247 4.970 ( 0.000 -7.983 0.000) 7.983 5.238 ( 0.000 -3.105 0.000) 3.105 5.270 ( 0.000 -26.307 0.000) 26.307 6.114 ( 0.000 -1.368 0.000) 1.368 6.301 ( 0.000 -1.051 0.000) 1.051 6.306 ( 0.000 -10.718 0.000) 10.718 6.429 ( 0.000 -6.218 0.000) 6.218 6.536 ( 0.000 1.187 0.000) 1.187 6.851 ( 0.000 -6.391 0.000) 6.391 6.926 ( 0.000 9.889 0.000) 9.889 6.974 ( 0.000 -0.504 0.000) 0.504 7.085 ( 0.000 0.629 0.000) 0.629 7.152 ( 0.000 0.622 0.000) 0.622 7.262 ( 0.000 -6.840 0.000) 6.840 7.410 ( 0.000 -4.019 0.000) 4.019 8.186 ( 0.000 20.876 0.000) 20.876 9.087 ( 0.000 -9.547 0.000) 9.547======================= Grid point 19 (12/80) =======================q-point: ( 0.12 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( -7.712 26.394 0.000) 27.498 0.874 ( 9.665 17.296 0.000) 19.813 1.507 ( 5.482 4.753 0.000) 7.256 1.706 ( 10.302 18.851 0.000) 21.482 1.872 ( -6.663 9.800 0.000) 11.850 1.977 ( 8.954 -11.042 0.000) 14.216 2.263 ( -10.394 -0.552 0.000) 10.408 2.372 ( -2.416 -9.281 0.000) 9.591 2.412 ( -0.249 -8.070 0.000) 8.074 2.681 ( 6.477 -5.701 0.000) 8.629 2.718 ( 11.165 -3.972 0.000) 11.851 2.825 ( -0.453 -5.478 0.000) 5.497 3.021 ( -12.078 15.432 0.000) 19.596 3.230 ( 0.197 18.326 0.000) 18.327 3.926 ( -14.504 -14.018 0.000) 20.171 3.984 ( 19.677 25.520 0.000) 32.225 4.414 ( -2.156 19.350 0.000) 19.470 4.631 ( -6.113 -9.829 0.000) 11.575 4.821 ( 6.285 7.446 0.000) 9.744 4.917 ( -5.634 -5.708 0.000) 8.021 5.224 ( 1.801 -11.174 0.000) 11.318 5.383 ( 7.037 -15.430 0.000) 16.958 6.037 ( -5.819 -0.629 0.000) 5.853 6.128 ( -12.832 -7.181 0.000) 14.704 6.347 ( 3.432 -0.371 0.000) 3.452 6.515 ( 3.553 -2.398 0.000) 4.287 6.538 ( 0.189 1.364 0.000) 1.377 6.759 ( -5.926 4.611 0.000) 7.509 6.897 ( 0.170 -4.272 0.000) 4.275 6.922 ( -3.935 1.532 0.000) 4.223 7.165 ( -0.100 1.366 0.000) 1.370 7.241 ( 2.062 -5.535 0.000) 5.907 7.318 ( 12.572 -1.636 0.000) 12.678 7.405 ( 0.101 -4.081 0.000) 4.082 8.094 ( -8.650 18.378 0.000) 20.312 9.029 ( -5.657 -12.478 0.000) 13.700======================= Grid point 20 (13/80) =======================q-point: ( 0.25 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.875 ( 9.708 11.454 0.000) 15.015 1.107 ( 12.734 12.286 0.000) 17.695 1.644 ( 6.972 3.854 0.000) 7.966 1.718 ( -7.222 5.299 0.000) 8.958 1.847 ( 1.476 3.488 0.000) 3.787 2.001 ( -7.121 2.950 0.000) 7.708 2.228 ( 7.365 -7.961 0.000) 10.846 2.341 ( -1.148 -8.748 0.000) 8.823 2.386 ( -1.505 -3.499 0.000) 3.809 2.762 ( 0.114 -7.376 0.000) 7.377 2.792 ( -3.233 -0.598 0.000) 3.288 2.834 ( 2.012 -0.282 0.000) 2.031 3.031 ( 13.320 0.466 0.000) 13.328 3.245 ( 1.078 20.642 0.000) 20.670 3.591 ( -17.024 -16.948 0.000) 24.022 4.343 ( 12.327 19.704 0.000) 23.242 4.420 ( 6.406 12.457 0.000) 14.008 4.438 ( -13.073 -8.651 0.000) 15.676 4.794 ( -5.818 -6.103 0.000) 8.431 4.965 ( 7.539 11.467 0.000) 13.723 5.241 ( -1.023 -5.426 0.000) 5.522 5.525 ( 5.798 -13.490 0.000) 14.683 5.848 ( -13.775 2.123 0.000) 13.938 5.931 ( -4.178 0.264 0.000) 4.187 6.420 ( 3.843 1.728 0.000) 4.214 6.531 ( -1.184 4.348 0.000) 4.506 6.547 ( 0.965 1.846 0.000) 2.083 6.707 ( 0.263 -1.046 0.000) 1.079 6.847 ( -3.262 2.509 0.000) 4.115 6.882 ( -1.890 -5.956 0.000) 6.249 7.125 ( -3.434 3.321 0.000) 4.778 7.258 ( 0.609 -0.200 0.000) 0.641 7.426 ( 1.690 -4.677 0.000) 4.973 7.579 ( 8.145 3.991 0.000) 9.071 7.907 ( -5.370 1.422 0.000) 5.555 8.869 ( -10.055 -17.146 0.000) 19.877======================= Grid point 21 (14/80) =======================q-point: ( 0.38 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.176 ( 17.191 -4.032 0.000) 17.658 1.359 ( 11.918 9.060 0.000) 14.971 1.577 ( -5.365 3.409 0.000) 6.357 1.737 ( -8.195 1.776 0.000) 8.385 1.781 ( 4.626 -3.649 0.000) 5.892 1.914 ( -4.210 1.818 0.000) 4.585 2.306 ( 0.074 -2.302 0.000) 2.303 2.314 ( -1.458 -7.363 0.000) 7.506 2.392 ( 2.738 -2.863 0.000) 3.962 2.674 ( -8.414 -6.638 0.000) 10.717 2.839 ( 7.321 -12.934 0.000) 14.862 2.898 ( 4.200 4.242 0.000) 5.970 3.167 ( -1.920 6.497 0.000) 6.775 3.302 ( -11.327 -17.128 0.000) 20.534 3.408 ( 16.510 10.679 0.000) 19.663 4.128 ( -17.334 -4.434 0.000) 17.892 4.463 ( 5.523 2.232 0.000) 5.957 4.686 ( -5.245 -5.975 0.000) 7.950 4.691 ( 14.902 16.112 0.000) 21.947 5.103 ( 5.951 10.497 0.000) 12.066 5.179 ( -5.317 -3.231 0.000) 6.222 5.440 ( -13.514 6.091 0.000) 14.823 5.753 ( 4.084 -2.792 0.000) 4.948 5.876 ( -1.728 0.416 0.000) 1.777 6.483 ( 1.731 3.487 0.000) 3.893 6.507 ( -0.806 4.293 0.000) 4.368 6.605 ( 5.546 3.465 0.000) 6.540 6.725 ( 0.951 -1.684 0.000) 1.934 6.794 ( -2.027 2.049 0.000) 2.882 6.834 ( -2.634 -4.489 0.000) 5.205 7.057 ( -2.502 3.925 0.000) 4.655 7.218 ( -6.177 9.955 0.000) 11.716 7.457 ( 1.235 -3.451 0.000) 3.666 7.524 ( -5.599 9.241 0.000) 10.805 8.057 ( 14.540 -20.606 0.000) 25.219 8.636 ( -12.990 -20.353 0.000) 24.145======================= Grid point 22 (15/80) =======================q-point: (-0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.448 ( -8.149 -1.235 0.000) 8.242 1.448 ( 8.149 -1.235 0.000) 8.242 1.579 ( -8.220 2.658 0.000) 8.639 1.579 ( 8.220 2.658 0.000) 8.639 1.836 ( -2.361 -3.728 0.000) 4.412 1.836 ( 2.361 -3.728 0.000) 4.412 2.296 ( -0.008 -3.265 0.000) 3.265 2.296 ( 0.008 -3.265 0.000) 3.265 2.495 ( -7.620 -3.923 0.000) 8.571 2.495 ( 7.620 -3.923 0.000) 8.571 2.964 ( -0.733 -2.979 0.000) 3.068 2.964 ( 0.733 -2.979 0.000) 3.068 3.138 ( -3.429 -6.460 0.000) 7.314 3.138 ( 3.429 -6.460 0.000) 7.314 3.766 ( -18.411 2.011 0.000) 18.520 3.766 ( 18.411 2.011 0.000) 18.520 4.578 ( -5.647 -3.897 0.000) 6.861 4.578 ( 5.647 -3.897 0.000) 6.861 4.988 ( -13.941 6.530 0.000) 15.395 4.988 ( 13.941 6.530 0.000) 15.395 5.219 ( -6.979 10.549 0.000) 12.649 5.219 ( 6.979 10.549 0.000) 12.649 5.835 ( -3.011 -1.768 0.000) 3.492 5.835 ( 3.011 -1.768 0.000) 3.492 6.498 ( -0.304 3.583 0.000) 3.596 6.498 ( 0.304 3.583 0.000) 3.596 6.723 ( -3.114 1.243 0.000) 3.353 6.723 ( 3.114 1.243 0.000) 3.353 6.778 ( -1.681 0.271 0.000) 1.702 6.778 ( 1.681 0.271 0.000) 1.702 7.070 ( -4.994 9.650 0.000) 10.866 7.070 ( 4.994 9.650 0.000) 10.866 7.475 ( -0.761 -0.532 0.000) 0.929 7.475 ( 0.761 -0.532 0.000) 0.929 8.357 ( -14.769 -21.638 0.000) 26.198 8.357 ( 14.769 -21.638 0.000) 26.198======================= Grid point 27 (16/80) =======================q-point: ( 0.00 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( 0.000 20.030 0.000) 20.030 1.366 ( 0.000 11.972 0.000) 11.972 1.519 ( 0.000 0.704 0.000) 0.704 1.547 ( 0.000 -16.160 0.000) 16.160 2.128 ( 0.000 24.707 0.000) 24.707 2.148 ( 0.000 5.992 0.000) 5.992 2.181 ( 0.000 -6.639 0.000) 6.639 2.238 ( 0.000 -2.607 0.000) 2.607 2.386 ( 0.000 -9.577 0.000) 9.577 2.462 ( 0.000 -10.508 0.000) 10.508 2.550 ( 0.000 5.150 0.000) 5.150 2.672 ( 0.000 -8.505 0.000) 8.505 3.534 ( 0.000 15.210 0.000) 15.210 3.731 ( 0.000 32.775 0.000) 32.775 3.830 ( 0.000 -15.486 0.000) 15.486 4.241 ( 0.000 27.283 0.000) 27.283 4.337 ( 0.000 -28.601 0.000) 28.601 4.698 ( 0.000 -20.139 0.000) 20.139 4.803 ( 0.000 3.795 0.000) 3.795 4.884 ( 0.000 19.431 0.000) 19.431 4.916 ( 0.000 -10.012 0.000) 10.012 5.148 ( 0.000 -8.337 0.000) 8.337 6.105 ( 0.000 0.698 0.000) 0.698 6.156 ( 0.000 -5.087 0.000) 5.087 6.289 ( 0.000 0.267 0.000) 0.267 6.327 ( 0.000 -3.963 0.000) 3.963 6.585 ( 0.000 4.349 0.000) 4.349 6.705 ( 0.000 -7.985 0.000) 7.985 6.982 ( 0.000 1.571 0.000) 1.571 7.038 ( 0.000 -4.226 0.000) 4.226 7.074 ( 0.000 5.722 0.000) 5.722 7.144 ( 0.000 -1.818 0.000) 1.818 7.241 ( 0.000 3.413 0.000) 3.413 7.325 ( 0.000 -4.802 0.000) 4.802 8.558 ( 0.000 18.130 0.000) 18.130 8.863 ( 0.000 -14.093 0.000) 14.093======================= Grid point 28 (17/80) =======================q-point: ( 0.12 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.219 ( 6.179 18.807 0.000) 19.796 1.320 ( -5.021 19.673 0.000) 20.304 1.549 ( 2.342 -2.876 0.000) 3.709 1.576 ( 3.859 -17.638 0.000) 18.055 2.027 ( -9.428 5.516 0.000) 10.923 2.115 ( 0.011 -0.849 0.000) 0.849 2.210 ( -5.784 5.139 0.000) 7.737 2.225 ( -0.973 -3.193 0.000) 3.338 2.319 ( 3.772 2.535 0.000) 4.545 2.536 ( 4.850 -10.964 0.000) 11.989 2.688 ( 9.434 -0.008 0.000) 9.434 2.723 ( 4.748 -4.054 0.000) 6.243 3.313 ( -16.561 15.610 0.000) 22.758 3.624 ( -17.021 -16.980 0.000) 24.042 3.722 ( -0.588 30.971 0.000) 30.976 4.290 ( -4.616 -26.397 0.000) 26.797 4.453 ( 15.657 23.301 0.000) 28.073 4.670 ( -7.021 8.474 0.000) 11.005 4.788 ( -2.545 -7.550 0.000) 7.967 4.871 ( 6.629 -19.288 0.000) 20.396 5.038 ( 8.946 13.657 0.000) 16.326 5.242 ( 6.423 -7.091 0.000) 9.567 6.031 ( -5.499 0.046 0.000) 5.499 6.047 ( -7.643 -2.028 0.000) 7.907 6.358 ( 5.310 2.049 0.000) 5.692 6.431 ( 6.822 -5.151 0.000) 8.548 6.589 ( 0.399 4.420 0.000) 4.438 6.712 ( 0.553 -8.017 0.000) 8.036 6.897 ( -7.784 3.248 0.000) 8.435 6.929 ( -4.315 -0.426 0.000) 4.336 7.170 ( 4.586 -1.410 0.000) 4.798 7.172 ( 2.403 -0.549 0.000) 2.465 7.304 ( 5.419 0.424 0.000) 5.435 7.335 ( 0.589 -2.899 0.000) 2.958 8.448 ( -10.513 18.238 0.000) 21.052 8.767 ( -9.097 -15.380 0.000) 17.869======================= Grid point 29 (18/80) =======================q-point: ( 0.25 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( -3.513 21.184 0.000) 21.474 1.376 ( 8.656 15.439 0.000) 17.700 1.572 ( -0.677 -12.426 0.000) 12.444 1.691 ( 6.411 -15.351 0.000) 16.636 1.844 ( -7.688 7.656 0.000) 10.850 1.976 ( -9.661 -5.561 0.000) 11.147 2.220 ( 0.906 -2.311 0.000) 2.482 2.229 ( 4.609 -0.277 0.000) 4.617 2.388 ( 1.191 8.883 0.000) 8.963 2.598 ( 0.438 -10.356 0.000) 10.365 2.840 ( 0.285 2.388 0.000) 2.405 2.841 ( 6.396 0.944 0.000) 6.465 3.054 ( -2.768 5.314 0.000) 5.992 3.269 ( -16.318 -15.830 0.000) 22.735 3.703 ( -1.434 25.554 0.000) 25.594 4.156 ( -8.649 -20.861 0.000) 22.583 4.558 ( -3.830 6.994 0.000) 7.974 4.676 ( -5.330 -6.032 0.000) 8.050 4.750 ( 12.926 18.286 0.000) 22.393 5.048 ( 6.531 -13.443 0.000) 14.946 5.193 ( 6.312 11.260 0.000) 12.909 5.362 ( 5.821 -6.801 0.000) 8.952 5.892 ( -7.540 2.389 0.000) 7.909 5.927 ( -4.484 -0.999 0.000) 4.594 6.474 ( 5.871 3.858 0.000) 7.025 6.545 ( 4.175 -2.780 0.000) 5.016 6.604 ( 1.343 4.515 0.000) 4.710 6.717 ( -0.350 -5.020 0.000) 5.032 6.769 ( -4.243 1.803 0.000) 4.610 6.842 ( -3.926 -2.777 0.000) 4.809 7.218 ( 1.524 6.596 0.000) 6.770 7.268 ( 4.709 1.303 0.000) 4.886 7.345 ( 1.078 -3.053 0.000) 3.238 7.432 ( 7.854 -11.645 0.000) 14.046 8.167 ( -16.656 18.984 0.000) 25.255 8.528 ( -14.063 -18.789 0.000) 23.469======================= Grid point 30 (19/80) =======================q-point: ( 0.38 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.221 ( 4.006 9.233 0.000) 10.065 1.453 ( -3.704 -10.057 0.000) 10.718 1.605 ( 6.344 9.610 0.000) 11.515 1.744 ( -1.843 1.506 0.000) 2.380 1.750 ( -2.932 -1.174 0.000) 3.158 1.847 ( -1.373 -9.302 0.000) 9.403 2.257 ( 2.409 1.284 0.000) 2.730 2.318 ( 4.194 -3.401 0.000) 5.400 2.368 ( -2.670 7.471 0.000) 7.934 2.537 ( -5.983 -8.220 0.000) 10.167 2.730 ( -3.934 2.357 0.000) 4.586 2.884 ( -5.680 -10.016 0.000) 11.515 3.101 ( 2.938 1.090 0.000) 3.133 3.178 ( 7.128 -3.751 0.000) 8.055 3.676 ( -0.181 15.902 0.000) 15.903 3.958 ( -10.682 -12.939 0.000) 16.779 4.518 ( -0.288 3.469 0.000) 3.481 4.590 ( -3.417 -4.198 0.000) 5.413 4.958 ( 7.670 10.977 0.000) 13.392 5.102 ( -0.454 -5.126 0.000) 5.146 5.303 ( 5.487 10.688 0.000) 12.014 5.469 ( 3.293 -4.858 0.000) 5.869 5.761 ( -4.375 4.075 0.000) 5.979 5.848 ( -3.816 -3.565 0.000) 5.222 6.556 ( 1.889 3.974 0.000) 4.400 6.587 ( 0.105 2.394 0.000) 2.396 6.660 ( 3.836 2.054 0.000) 4.352 6.703 ( -0.088 -1.789 0.000) 1.791 6.741 ( 0.418 -2.071 0.000) 2.113 6.783 ( -1.808 -3.075 0.000) 3.567 7.230 ( 0.752 14.071 0.000) 14.091 7.319 ( 0.106 2.562 0.000) 2.564 7.404 ( 4.745 -1.191 0.000) 4.892 7.638 ( 12.196 -21.980 0.000) 25.137 7.826 ( -16.008 19.964 0.000) 25.589 8.229 ( -15.391 -22.049 0.000) 26.890======================= Grid point 31 (20/80) =======================q-point: (-0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.339 ( -6.602 -5.530 0.000) 8.612 1.339 ( 6.602 -5.530 0.000) 8.612 1.681 ( -2.297 5.385 0.000) 5.855 1.681 ( 2.297 5.385 0.000) 5.855 1.799 ( -4.731 -1.330 0.000) 4.915 1.799 ( 4.731 -1.330 0.000) 4.915 2.308 ( -2.773 4.005 0.000) 4.871 2.308 ( 2.773 4.005 0.000) 4.871 2.410 ( -5.567 -5.237 0.000) 7.643 2.410 ( 5.567 -5.237 0.000) 7.643 2.750 ( -5.150 -9.139 0.000) 10.490 2.750 ( 5.150 -9.139 0.000) 10.490 3.209 ( -4.045 4.597 0.000) 6.123 3.209 ( 4.045 4.597 0.000) 6.123 3.756 ( -8.321 -1.614 0.000) 8.476 3.756 ( 8.321 -1.614 0.000) 8.476 4.537 ( -1.886 -0.766 0.000) 2.036 4.537 ( 1.886 -0.766 0.000) 2.036 5.062 ( -3.280 1.676 0.000) 3.683 5.062 ( 3.280 1.676 0.000) 3.683 5.428 ( -6.162 9.045 0.000) 10.945 5.428 ( 6.162 9.045 0.000) 10.945 5.768 ( -3.752 -4.406 0.000) 5.787 5.768 ( 3.752 -4.406 0.000) 5.787 6.577 ( -0.675 4.171 0.000) 4.225 6.577 ( 0.675 4.171 0.000) 4.225 6.703 ( -0.461 -3.250 0.000) 3.283 6.703 ( 0.461 -3.250 0.000) 3.283 6.761 ( -1.041 -0.503 0.000) 1.156 6.761 ( 1.041 -0.503 0.000) 1.156 7.279 ( -3.479 7.525 0.000) 8.290 7.279 ( 3.479 7.525 0.000) 8.290 7.545 ( -10.090 10.992 0.000) 14.921 7.545 ( 10.090 10.992 0.000) 14.921 7.925 ( -14.792 -22.452 0.000) 26.887 7.925 ( 14.792 -22.452 0.000) 26.887======================= Grid point 63 (21/80) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.424 ( 0.000 0.000 20.127) 20.127 0.496 ( 0.000 0.000 22.932) 22.932 0.909 ( 0.000 0.000 39.169) 39.169 1.499 ( 0.000 0.000 1.693) 1.693 1.693 ( 0.000 0.000 1.643) 1.643 2.100 ( 0.000 0.000 3.809) 3.809 2.429 ( 0.000 0.000 2.945) 2.945 2.496 ( 0.000 0.000 -11.698) 11.698 2.523 ( 0.000 0.000 -5.014) 5.014 2.616 ( 0.000 0.000 1.676) 1.676 2.687 ( 0.000 0.000 -16.372) 16.372 2.847 ( 0.000 0.000 -2.265) 2.265 2.976 ( 0.000 0.000 -0.703) 0.703 3.039 ( 0.000 0.000 18.807) 18.807 3.227 ( 0.000 0.000 -24.561) 24.561 3.240 ( 0.000 0.000 6.691) 6.691 4.637 ( 0.000 0.000 19.437) 19.437 4.656 ( 0.000 0.000 -3.790) 3.790 4.804 ( 0.000 0.000 -1.215) 1.215 5.184 ( 0.000 0.000 7.712) 7.712 5.280 ( 0.000 0.000 -6.026) 6.026 5.862 ( 0.000 0.000 -17.800) 17.800 6.006 ( 0.000 0.000 -4.087) 4.087 6.273 ( 0.000 0.000 -5.666) 5.666 6.455 ( 0.000 0.000 6.547) 6.547 6.551 ( 0.000 0.000 -7.903) 7.903 6.699 ( 0.000 0.000 10.009) 10.009 6.801 ( 0.000 0.000 0.140) 0.140 6.859 ( 0.000 0.000 -11.224) 11.224 6.960 ( 0.000 0.000 2.934) 2.934 6.997 ( 0.000 0.000 0.156) 0.156 7.153 ( 0.000 0.000 1.240) 1.240 7.501 ( 0.000 0.000 0.500) 0.500 7.522 ( 0.000 0.000 -4.075) 4.075 7.724 ( 0.000 0.000 19.095) 19.095 9.365 ( 0.000 0.000 -5.601) 5.601======================= Grid point 64 (22/80) =======================q-point: ( 0.12 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.566 ( 11.170 0.000 15.380) 19.008 0.680 ( 20.028 0.000 11.083) 22.890 1.158 ( 17.298 0.000 21.738) 27.780 1.453 ( 2.072 0.000 4.460) 4.918 1.638 ( -4.976 0.000 1.161) 5.110 2.085 ( -1.057 0.000 5.694) 5.791 2.405 ( -7.425 0.000 -0.744) 7.462 2.480 ( -2.215 0.000 -2.826) 3.591 2.550 ( 4.561 0.000 -9.090) 10.170 2.646 ( -1.632 0.000 1.659) 2.327 2.701 ( 1.441 0.000 -12.648) 12.730 2.977 ( 3.774 0.000 2.263) 4.400 3.057 ( 2.823 0.000 -8.563) 9.016 3.099 ( 22.605 0.000 -4.482) 23.045 3.201 ( -3.474 0.000 5.006) 6.093 3.383 ( 10.674 0.000 -7.375) 12.974 4.578 ( -4.732 0.000 19.518) 20.083 4.656 ( -0.229 0.000 -3.360) 3.368 4.821 ( -0.113 0.000 0.532) 0.544 5.110 ( -5.983 0.000 9.843) 11.519 5.305 ( 0.850 0.000 -3.312) 3.419 5.669 ( -10.182 0.000 -20.415) 22.813 6.157 ( -12.337 0.000 -2.588) 12.605 6.176 ( 8.916 0.000 -0.305) 8.921 6.445 ( -0.888 0.000 5.992) 6.057 6.563 ( 0.712 0.000 -7.024) 7.060 6.608 ( -6.477 0.000 6.630) 9.269 6.760 ( -3.980 0.000 0.776) 4.055 6.797 ( -5.191 0.000 -7.687) 9.275 6.904 ( -3.582 0.000 7.915) 8.688 6.963 ( 0.207 0.000 2.585) 2.593 7.165 ( 0.158 0.000 1.255) 1.265 7.429 ( -5.624 0.000 -0.372) 5.636 7.678 ( 14.640 0.000 -7.049) 16.248 7.738 ( 0.571 0.000 16.287) 16.297 9.312 ( -4.908 0.000 -7.586) 9.035======================= Grid point 65 (23/80) =======================q-point: ( 0.25 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.887 ( 18.068 0.000 3.834) 18.471 1.082 ( 18.126 0.000 3.323) 18.428 1.415 ( 9.524 0.000 -1.877) 9.707 1.527 ( -5.262 0.000 1.057) 5.368 1.614 ( 8.896 0.000 2.875) 9.350 2.074 ( -0.010 0.000 3.538) 3.538 2.271 ( -5.031 0.000 2.649) 5.686 2.410 ( -2.838 0.000 -2.018) 3.482 2.579 ( -2.795 0.000 1.905) 3.383 2.667 ( 5.734 0.000 -7.573) 9.499 2.758 ( 4.341 0.000 0.196) 4.346 3.066 ( 4.106 0.000 -4.501) 6.093 3.116 ( -2.304 0.000 4.558) 5.107 3.180 ( 8.206 0.000 -10.028) 12.958 3.540 ( 3.269 0.000 -4.112) 5.253 3.615 ( 27.179 0.000 -4.555) 27.558 4.516 ( 0.346 0.000 18.447) 18.450 4.574 ( -10.791 0.000 2.694) 11.122 4.801 ( -0.022 0.000 2.557) 2.557 5.000 ( -4.262 0.000 7.128) 8.305 5.223 ( -8.927 0.000 -7.443) 11.623 5.592 ( 2.594 0.000 -14.739) 14.966 5.801 ( -21.685 0.000 1.186) 21.718 6.294 ( 2.082 0.000 8.663) 8.910 6.427 ( -0.712 0.000 5.298) 5.346 6.523 ( -2.053 0.000 0.993) 2.280 6.531 ( -5.513 0.000 -5.717) 7.942 6.681 ( -1.755 0.000 0.374) 1.794 6.684 ( -5.577 0.000 -5.903) 8.121 6.894 ( 1.688 0.000 5.657) 5.903 6.948 ( -2.520 0.000 1.823) 3.110 7.148 ( -1.869 0.000 3.865) 4.293 7.353 ( -0.346 0.000 -4.215) 4.229 7.726 ( -1.951 0.000 12.123) 12.279 8.021 ( 18.215 0.000 -9.276) 20.441 9.175 ( -8.662 0.000 -9.881) 13.140======================= Grid point 66 (24/80) =======================q-point: ( 0.38 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.227 ( 15.253 0.000 2.809) 15.510 1.344 ( 7.366 0.000 -0.636) 7.393 1.449 ( -2.373 0.000 1.469) 2.791 1.607 ( 6.869 0.000 -6.468) 9.435 1.668 ( 0.051 0.000 -2.677) 2.677 2.032 ( -5.757 0.000 -10.516) 11.989 2.248 ( 3.276 0.000 0.699) 3.350 2.429 ( 5.396 0.000 -0.780) 5.452 2.501 ( -5.290 0.000 -6.032) 8.023 2.755 ( -6.161 0.000 2.620) 6.695 2.815 ( 9.204 0.000 5.102) 10.523 3.120 ( -0.140 0.000 2.900) 2.903 3.270 ( 18.620 0.000 13.666) 23.096 3.325 ( 5.696 0.000 -13.880) 15.004 3.503 ( -5.192 0.000 -7.213) 8.887 4.152 ( 16.654 0.000 -1.078) 16.689 4.247 ( -10.957 0.000 8.881) 14.104 4.619 ( 8.988 0.000 9.930) 13.394 4.825 ( 1.227 0.000 0.262) 1.255 4.935 ( -2.443 0.000 5.469) 5.990 5.024 ( -10.084 0.000 -9.221) 13.665 5.333 ( -24.232 0.000 -0.947) 24.250 5.707 ( 8.238 0.000 -4.362) 9.321 6.191 ( -12.266 0.000 12.534) 17.537 6.420 ( -0.070 0.000 2.635) 2.636 6.434 ( -1.755 0.000 -3.125) 3.584 6.508 ( 0.290 0.000 -1.565) 1.592 6.588 ( -3.862 0.000 -4.309) 5.786 6.697 ( 2.465 0.000 -0.822) 2.599 6.864 ( -5.056 0.000 -0.301) 5.065 6.948 ( 3.370 0.000 5.413) 6.377 7.094 ( -3.318 0.000 5.279) 6.235 7.419 ( 5.867 0.000 -2.842) 6.519 7.660 ( -4.589 0.000 7.288) 8.612 8.378 ( 17.156 0.000 -10.682) 20.210 8.968 ( -11.976 0.000 -11.166) 16.374======================= Grid point 67 (25/80) =======================q-point: (-0.50 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( -1.626 0.000 0.455) 1.688 1.416 ( 1.626 0.000 0.455) 1.688 1.488 ( -10.788 0.000 3.355) 11.298 1.488 ( 10.788 0.000 3.355) 11.298 1.856 ( -10.889 0.000 -14.305) 17.978 1.856 ( 10.889 0.000 -14.305) 17.978 2.370 ( -7.388 0.000 -5.418) 9.162 2.370 ( 7.388 0.000 -5.418) 9.162 2.588 ( -9.189 0.000 -0.072) 9.189 2.588 ( 9.189 0.000 -0.072) 9.189 3.016 ( -9.493 0.000 11.570) 14.966 3.016 ( 9.493 0.000 11.570) 14.966 3.412 ( -3.667 0.000 -14.948) 15.392 3.412 ( 3.667 0.000 -14.948) 15.392 3.735 ( -25.369 0.000 15.188) 29.568 3.735 ( 25.369 0.000 15.188) 29.568 4.694 ( -20.505 0.000 0.135) 20.505 4.694 ( 20.505 0.000 0.135) 20.505 4.822 ( -10.345 0.000 -1.784) 10.498 4.822 ( 10.345 0.000 -1.784) 10.498 4.954 ( -7.594 0.000 -0.113) 7.594 4.954 ( 7.594 0.000 -0.113) 7.594 5.920 ( -12.938 0.000 4.574) 13.723 5.920 ( 12.938 0.000 4.574) 13.723 6.421 ( -0.216 0.000 1.247) 1.266 6.421 ( 0.216 0.000 1.247) 1.266 6.530 ( -1.939 0.000 -2.856) 3.452 6.530 ( 1.939 0.000 -2.856) 3.452 6.767 ( -4.380 0.000 -1.097) 4.515 6.767 ( 4.380 0.000 -1.097) 4.515 7.021 ( -3.816 0.000 5.587) 6.766 7.021 ( 3.816 0.000 5.587) 6.766 7.548 ( -6.390 0.000 1.988) 6.692 7.548 ( 6.390 0.000 1.988) 6.692 8.699 ( -14.834 0.000 -11.405) 18.712 8.699 ( 14.834 0.000 -11.405) 18.712======================= Grid point 72 (26/80) =======================q-point: ( 0.00 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( 0.000 14.844 16.923) 22.511 0.716 ( 0.000 19.071 15.143) 24.352 1.134 ( 0.000 20.834 23.262) 31.228 1.461 ( 0.000 1.896 7.302) 7.544 1.776 ( 0.000 8.060 1.519) 8.202 2.176 ( 0.000 -15.704 -1.109) 15.743 2.210 ( 0.000 9.891 0.655) 9.913 2.486 ( 0.000 -11.429 -12.641) 17.042 2.555 ( 0.000 -4.197 -6.313) 7.581 2.582 ( 0.000 1.901 -1.009) 2.152 2.687 ( 0.000 1.092 0.959) 1.454 2.939 ( 0.000 8.986 -2.034) 9.213 3.068 ( 0.000 -5.585 0.376) 5.598 3.085 ( 0.000 4.801 10.752) 11.775 3.186 ( 0.000 19.498 -2.475) 19.655 3.526 ( 0.000 16.582 -18.650) 24.956 4.632 ( 0.000 -0.819 -4.647) 4.718 4.655 ( 0.000 2.149 19.932) 20.048 4.782 ( 0.000 -2.387 -0.616) 2.465 5.141 ( 0.000 -2.577 7.062) 7.517 5.340 ( 0.000 1.897 -3.041) 3.584 5.710 ( 0.000 -23.503 -4.029) 23.846 5.857 ( 0.000 -0.366 -16.947) 16.950 6.354 ( 0.000 2.165 -2.190) 3.080 6.472 ( 0.000 -0.852 0.470) 0.973 6.523 ( 0.000 -13.355 3.053) 13.700 6.627 ( 0.000 4.242 -5.220) 6.726 6.697 ( 0.000 -11.523 -6.844) 13.402 6.873 ( 0.000 7.978 7.714) 11.097 6.973 ( 0.000 1.575 -4.604) 4.866 6.994 ( 0.000 0.174 1.701) 1.710 7.178 ( 0.000 0.179 -0.578) 0.605 7.413 ( 0.000 -3.554 -4.823) 5.991 7.658 ( 0.000 -6.253 19.950) 20.907 7.802 ( 0.000 19.808 0.244) 19.809 9.256 ( 0.000 -8.393 -1.773) 8.579======================= Grid point 73 (27/80) =======================q-point: ( 0.12 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.634 ( 3.119 12.864 16.368) 21.050 0.816 ( 12.468 9.669 15.876) 22.383 1.329 ( 11.646 12.453 6.650) 18.301 1.498 ( 6.448 7.742 7.884) 12.793 1.713 ( -5.360 7.281 0.908) 9.087 2.125 ( -5.968 2.810 1.346) 6.732 2.300 ( 6.444 -13.278 -3.438) 15.154 2.451 ( -2.642 -5.029 -5.558) 7.947 2.582 ( -4.986 1.049 -1.167) 5.227 2.609 ( 0.691 2.452 -2.851) 3.823 2.651 ( 7.664 -2.327 -4.534) 9.204 2.861 ( -2.034 -0.395 1.290) 2.441 3.040 ( -0.815 -1.037 -1.469) 1.975 3.176 ( 4.158 -0.287 11.419) 12.156 3.396 ( 11.705 16.482 -14.294) 24.759 3.596 ( 9.878 18.559 -9.793) 23.193 4.517 ( -8.023 -4.735 10.204) 13.817 4.694 ( 1.267 3.526 4.902) 6.170 4.788 ( 0.056 -2.985 0.560) 3.037 5.079 ( -6.022 -3.209 7.026) 9.794 5.342 ( -0.246 2.040 -0.001) 2.055 5.600 ( -5.394 -7.756 -13.515) 16.490 5.966 ( 5.749 -10.358 -5.779) 13.180 6.236 ( -14.570 -5.947 -5.106) 16.545 6.438 ( -2.232 -9.322 1.281) 9.670 6.472 ( -0.769 2.943 4.358) 5.315 6.577 ( -3.160 1.651 2.333) 4.261 6.692 ( 1.373 3.006 -5.464) 6.385 6.854 ( -1.907 -1.542 6.583) 7.025 6.938 ( -0.871 1.830 -5.127) 5.513 7.089 ( 2.155 5.344 1.302) 5.908 7.219 ( 2.605 4.927 -0.781) 5.628 7.399 ( -2.423 -2.942 -1.634) 4.147 7.633 ( 1.207 -5.888 11.353) 12.846 7.817 ( 1.729 10.623 1.818) 10.915 9.207 ( -4.872 -9.269 -4.883) 11.554======================= Grid point 74 (28/80) =======================q-point: ( 0.25 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.865 ( 17.161 0.717 5.368) 17.995 1.106 ( 14.756 3.376 10.358) 18.342 1.505 ( 7.571 5.989 -4.094) 10.485 1.589 ( -4.054 6.732 0.726) 7.892 1.695 ( 6.945 7.956 2.117) 10.770 1.991 ( -6.026 -3.409 0.988) 6.994 2.322 ( -4.514 -5.809 -3.937) 8.344 2.383 ( -1.913 0.596 0.260) 2.020 2.572 ( -0.758 -2.538 3.217) 4.167 2.621 ( 4.384 -2.088 -13.144) 14.013 2.796 ( 3.649 0.821 3.373) 5.037 2.938 ( 8.684 -5.792 -1.621) 10.564 3.061 ( 4.521 -2.407 -1.064) 5.231 3.214 ( 0.801 1.956 8.470) 8.730 3.517 ( 1.351 3.956 -12.658) 13.330 3.909 ( 17.273 17.648 -5.880) 25.384 4.387 ( -3.173 -7.647 8.510) 11.873 4.638 ( -7.814 1.855 9.553) 12.481 4.807 ( 2.329 0.997 -0.112) 2.536 4.958 ( -4.453 -3.187 5.243) 7.581 5.264 ( -7.091 3.384 -2.823) 8.349 5.599 ( 4.717 0.242 -10.435) 11.454 5.811 ( -21.305 0.414 -1.234) 21.345 6.087 ( 1.463 -16.783 3.319) 17.171 6.425 ( -0.018 -1.381 3.123) 3.415 6.462 ( -0.222 2.856 0.789) 2.971 6.535 ( -1.091 1.395 1.616) 2.398 6.709 ( 0.203 4.654 -2.451) 5.263 6.835 ( -1.533 -1.409 4.595) 5.044 6.910 ( -0.732 2.539 -5.674) 6.259 7.070 ( -5.450 10.300 5.093) 12.717 7.187 ( -4.517 5.897 1.846) 7.654 7.341 ( 0.206 -0.768 -3.572) 3.659 7.680 ( -0.611 -4.373 10.133) 11.053 7.957 ( 13.366 -5.832 -7.143) 16.239 9.066 ( -9.102 -10.728 -8.357) 16.364======================= Grid point 75 (29/80) =======================q-point: ( 0.38 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( 15.597 -1.158 0.019) 15.640 1.351 ( 8.499 1.960 3.603) 9.437 1.506 ( -1.600 5.275 1.954) 5.849 1.679 ( 6.934 5.002 -8.103) 11.780 1.707 ( -4.989 4.058 1.599) 6.627 1.926 ( -2.264 -6.385 -5.403) 8.665 2.254 ( 0.622 -3.400 -1.495) 3.765 2.403 ( 4.259 -1.198 -1.524) 4.680 2.526 ( -3.905 -0.541 -3.827) 5.494 2.729 ( 1.595 -4.633 0.103) 4.901 2.755 ( -0.980 -0.733 -0.956) 1.553 3.094 ( -1.509 -0.572 2.312) 2.820 3.164 ( 6.315 -15.594 -2.969) 17.084 3.274 ( 3.496 -5.081 -4.641) 7.719 3.543 ( 7.850 8.648 7.245) 13.744 4.142 ( -2.253 -2.351 -1.987) 3.814 4.393 ( 5.793 10.633 1.902) 12.257 4.519 ( 0.994 -6.497 5.660) 8.673 4.838 ( 0.289 -0.059 2.046) 2.068 4.931 ( 1.963 2.872 2.515) 4.292 5.120 ( -6.520 6.181 -6.007) 10.807 5.361 ( -22.222 3.362 0.985) 22.496 5.743 ( 8.949 3.270 -1.744) 9.686 6.071 ( -3.702 -8.070 9.160) 12.756 6.431 ( 0.621 1.059 1.273) 1.769 6.458 ( -0.314 3.009 0.181) 3.030 6.534 ( 1.053 2.264 0.292) 2.514 6.702 ( -2.492 5.625 -2.963) 6.829 6.753 ( -3.932 3.432 -2.068) 5.614 6.883 ( -7.337 6.155 0.216) 9.579 6.958 ( 2.570 0.144 4.885) 5.522 7.118 ( -3.525 2.618 4.794) 6.501 7.405 ( 5.173 -1.114 -2.756) 5.966 7.622 ( -4.374 -3.556 6.258) 8.423 8.267 ( 16.135 -11.453 -10.006) 22.173 8.850 ( -12.320 -11.959 -10.245) 19.994======================= Grid point 76 (30/80) =======================q-point: (-0.50 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( -2.644 1.151 0.571) 2.940 1.415 ( 2.644 1.151 0.571) 2.940 1.555 ( -7.777 4.725 2.638) 9.474 1.555 ( 7.777 4.725 2.638) 9.474 1.823 ( -7.215 -2.186 -10.491) 12.919 1.823 ( 7.215 -2.186 -10.491) 12.919 2.366 ( -7.975 -1.833 -3.287) 8.819 2.366 ( 7.975 -1.833 -3.287) 8.819 2.580 ( -8.833 -1.465 0.152) 8.955 2.580 ( 8.833 -1.465 0.152) 8.955 2.923 ( -10.793 -6.652 6.760) 14.367 2.923 ( 10.793 -6.652 6.760) 14.367 3.270 ( -2.876 -10.788 -13.252) 17.328 3.270 ( 2.876 -10.788 -13.252) 17.328 3.857 ( -18.837 6.666 15.229) 25.123 3.857 ( 18.837 6.666 15.229) 25.123 4.552 ( -2.532 -7.314 -7.898) 11.058 4.552 ( 2.532 -7.314 -7.898) 11.058 4.925 ( -9.586 5.497 5.214) 12.219 4.925 ( 9.586 5.497 5.214) 12.219 5.038 ( -3.810 8.014 -1.979) 9.092 5.038 ( 3.810 8.014 -1.979) 9.092 5.935 ( -9.304 1.095 6.329) 11.306 5.935 ( 9.304 1.095 6.329) 11.306 6.447 ( -0.829 2.792 0.273) 2.926 6.447 ( 0.829 2.792 0.273) 2.926 6.589 ( -4.859 5.564 -2.656) 7.850 6.589 ( 4.859 5.564 -2.656) 7.850 6.773 ( -3.545 0.910 -0.243) 3.667 6.773 ( 3.545 0.910 -0.243) 3.667 7.037 ( -4.360 1.495 5.219) 6.963 7.037 ( 4.360 1.495 5.219) 6.963 7.519 ( -5.698 -2.774 1.304) 6.470 7.519 ( 5.698 -2.774 1.304) 6.470 8.578 ( -14.725 -12.419 -10.781) 22.074 8.578 ( 14.725 -12.419 -10.781) 22.074======================= Grid point 81 (31/80) =======================q-point: ( 0.00 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.919 ( 0.000 15.437 13.133) 20.268 1.097 ( 0.000 19.460 7.700) 20.928 1.395 ( 0.000 6.077 -0.489) 6.096 1.750 ( 0.000 24.821 12.806) 27.930 1.879 ( 0.000 -16.023 0.355) 16.027 1.963 ( 0.000 10.491 0.191) 10.493 2.226 ( 0.000 -12.607 -12.991) 18.102 2.319 ( 0.000 0.313 -2.895) 2.911 2.488 ( 0.000 -4.571 -0.619) 4.613 2.639 ( 0.000 3.731 13.473) 13.980 2.655 ( 0.000 -3.510 3.651) 5.064 2.956 ( 0.000 -6.862 6.387) 9.374 3.162 ( 0.000 14.861 -4.525) 15.535 3.270 ( 0.000 16.768 4.327) 17.317 3.577 ( 0.000 15.471 -18.372) 24.018 3.828 ( 0.000 17.799 -6.707) 19.021 4.639 ( 0.000 1.046 -6.994) 7.072 4.677 ( 0.000 -6.837 3.626) 7.740 4.757 ( 0.000 5.389 13.487) 14.524 5.050 ( 0.000 -8.374 5.807) 10.191 5.238 ( 0.000 -23.450 -2.896) 23.628 5.333 ( 0.000 -2.316 1.611) 2.821 5.855 ( 0.000 0.333 -15.367) 15.371 6.194 ( 0.000 -14.831 -8.522) 17.105 6.358 ( 0.000 -1.515 2.584) 2.995 6.469 ( 0.000 -10.083 -2.452) 10.377 6.529 ( 0.000 2.532 2.690) 3.695 6.686 ( 0.000 0.158 -7.290) 7.292 6.948 ( 0.000 0.023 -1.574) 1.574 7.025 ( 0.000 3.625 -5.607) 6.677 7.098 ( 0.000 9.690 12.269) 15.634 7.140 ( 0.000 -3.708 -2.549) 4.500 7.338 ( 0.000 -4.546 -5.875) 7.428 7.522 ( 0.000 -7.312 20.423) 21.693 8.192 ( 0.000 20.461 -0.034) 20.461 9.082 ( 0.000 -10.389 -1.824) 10.548======================= Grid point 82 (32/80) =======================q-point: ( 0.12 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( 0.279 17.630 10.468) 20.505 1.050 ( 2.767 16.341 12.813) 20.950 1.473 ( 5.891 5.418 -1.509) 8.145 1.781 ( 3.666 14.104 6.267) 15.863 1.869 ( -7.305 7.463 -1.016) 10.492 1.958 ( 4.893 -11.374 -1.368) 12.457 2.237 ( -4.127 -5.084 -4.238) 7.800 2.279 ( 1.052 -2.774 -7.732) 8.282 2.479 ( -2.535 -8.043 3.095) 8.983 2.638 ( 5.632 -0.999 3.710) 6.818 2.709 ( -2.321 1.524 3.402) 4.391 2.975 ( 1.992 4.474 3.116) 5.805 3.031 ( -5.090 5.213 2.521) 7.709 3.277 ( 0.378 14.469 3.891) 14.988 3.627 ( -0.036 5.472 -17.950) 18.766 3.967 ( 11.845 19.273 -4.353) 23.037 4.441 ( -10.931 -2.529 0.407) 11.228 4.700 ( -1.982 -5.879 3.451) 7.100 4.799 ( 3.590 6.283 1.805) 7.457 4.985 ( -6.683 -6.358 3.638) 9.916 5.286 ( 7.029 -14.718 2.504) 16.501 5.419 ( 3.323 -3.297 3.470) 5.827 5.820 ( -1.155 -3.893 -15.673) 16.190 6.093 ( -8.877 -4.653 -5.117) 11.253 6.368 ( 1.572 -2.066 2.654) 3.712 6.527 ( -0.035 2.353 2.832) 3.682 6.548 ( 4.371 -5.874 1.867) 7.556 6.705 ( 1.691 -0.368 -10.082) 10.230 6.888 ( -5.884 4.435 5.030) 8.922 6.945 ( -0.798 -0.414 -2.745) 2.889 7.130 ( 0.737 -0.507 -2.137) 2.317 7.275 ( 8.524 1.711 2.037) 8.929 7.338 ( -0.009 -3.389 -4.141) 5.351 7.493 ( -1.761 -7.572 15.417) 17.266 8.106 ( -8.131 17.993 0.516) 19.752 9.005 ( -7.307 -11.964 -3.075) 14.352======================= Grid point 83 (33/80) =======================q-point: ( 0.25 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( 6.627 12.941 10.545) 17.961 1.224 ( 10.990 9.203 9.861) 17.399 1.604 ( 6.827 3.990 -3.430) 8.619 1.712 ( -7.002 5.081 0.002) 8.651 1.865 ( 1.920 5.474 1.400) 5.968 1.971 ( -4.554 1.423 -3.105) 5.693 2.135 ( -1.997 -9.767 -3.664) 10.621 2.348 ( 3.458 -3.457 -2.634) 5.554 2.457 ( -0.285 -8.473 2.823) 8.936 2.595 ( -3.887 -0.318 -7.982) 8.884 2.728 ( 1.515 -4.135 -0.186) 4.408 2.932 ( -1.583 1.926 2.930) 3.847 3.137 ( 6.638 -0.395 2.983) 7.288 3.255 ( -2.839 10.983 -2.677) 11.656 3.568 ( -3.601 -2.094 4.236) 5.942 4.120 ( 1.943 4.399 -11.944) 12.875 4.363 ( 2.973 5.681 -4.376) 7.763 4.612 ( -5.575 -4.172 7.544) 10.266 4.846 ( 0.524 2.543 1.452) 2.974 4.932 ( 2.883 1.387 1.678) 3.613 5.310 ( -4.903 0.394 1.091) 5.039 5.530 ( 8.088 -8.198 2.282) 11.740 5.793 ( -7.043 1.049 -3.743) 8.044 5.939 ( -1.093 0.800 -0.368) 1.403 6.409 ( 2.545 -0.088 -0.166) 2.552 6.529 ( 0.300 3.364 2.365) 4.123 6.584 ( -0.203 2.409 4.007) 4.680 6.726 ( 0.404 -2.078 -5.030) 5.457 6.842 ( -0.348 1.701 5.182) 5.465 6.912 ( -1.446 -0.632 -3.123) 3.500 7.157 ( 0.595 1.792 3.096) 3.626 7.290 ( -5.913 0.800 4.495) 7.471 7.349 ( 1.229 -0.857 -4.409) 4.656 7.578 ( 8.530 -7.425 -1.108) 11.363 7.913 ( -8.571 6.163 0.637) 10.577 8.810 ( -11.720 -15.528 -5.712) 20.276======================= Grid point 84 (34/80) =======================q-point: ( 0.38 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.214 ( 13.157 2.361 4.234) 14.022 1.438 ( 9.280 7.213 5.576) 13.009 1.600 ( -4.201 2.184 2.467) 5.339 1.718 ( 3.061 -0.265 -4.790) 5.691 1.769 ( -6.670 2.832 1.679) 7.439 1.924 ( -2.525 4.150 -0.221) 4.863 2.135 ( 2.430 -5.948 -5.139) 8.227 2.381 ( -0.832 -4.311 -0.280) 4.399 2.428 ( 0.267 -5.677 0.665) 5.722 2.662 ( 4.170 -4.627 -6.620) 9.090 2.686 ( -2.210 -7.062 -3.220) 8.070 2.916 ( -1.487 -6.801 0.593) 6.986 3.107 ( -5.539 -2.109 -3.150) 6.712 3.193 ( -3.921 0.801 -10.455) 11.195 3.639 ( 10.271 -0.020 15.647) 18.717 4.085 ( -6.793 -4.042 -6.293) 10.104 4.409 ( 2.810 -0.437 -5.224) 5.947 4.550 ( -1.590 1.904 0.706) 2.579 4.904 ( 5.910 7.673 8.754) 13.055 5.004 ( 3.043 3.703 -2.847) 5.575 5.207 ( -3.969 3.721 -3.613) 6.531 5.474 ( -13.674 7.658 4.200) 16.226 5.782 ( 8.360 -0.419 3.965) 9.262 5.972 ( 0.836 -2.254 6.846) 7.256 6.474 ( 3.498 3.835 -1.726) 5.470 6.535 ( -0.077 4.689 1.574) 4.947 6.592 ( 2.367 3.441 2.600) 4.920 6.737 ( 0.652 -1.697 -0.729) 1.958 6.794 ( -3.429 3.582 -1.336) 5.135 6.940 ( 2.327 -1.567 7.741) 8.234 7.050 ( -8.421 6.588 1.235) 10.763 7.205 ( -3.875 6.084 -0.526) 7.232 7.390 ( 3.086 -0.923 -3.253) 4.578 7.581 ( -6.699 2.393 2.377) 7.500 7.968 ( 12.664 -19.237 -7.981) 24.375 8.549 ( -14.068 -18.863 -8.068) 24.876======================= Grid point 85 (35/80) =======================q-point: (-0.50 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.448 ( -8.772 0.683 0.498) 8.813 1.448 ( 8.772 0.683 0.498) 8.813 1.617 ( -5.939 2.836 2.711) 7.118 1.617 ( 5.939 2.836 2.711) 7.118 1.826 ( -6.166 2.293 -1.488) 6.745 1.826 ( 6.166 2.293 -1.488) 6.745 2.264 ( -8.884 -7.727 -0.828) 11.803 2.264 ( 8.884 -7.727 -0.828) 11.803 2.529 ( -7.711 -2.917 1.398) 8.362 2.529 ( 7.711 -2.917 1.398) 8.362 2.822 ( -6.928 -7.103 -8.365) 12.978 2.822 ( 6.928 -7.103 -8.365) 12.978 3.104 ( -4.060 -3.668 -5.197) 7.546 3.104 ( 4.060 -3.668 -5.197) 7.546 3.877 ( -12.247 -3.903 5.963) 14.170 3.877 ( 12.247 -3.903 5.963) 14.170 4.493 ( -4.181 0.232 -3.938) 5.748 4.493 ( 4.181 0.232 -3.938) 5.748 5.022 ( -2.703 4.163 1.667) 5.236 5.022 ( 2.703 4.163 1.667) 5.236 5.223 ( -8.123 11.815 1.188) 14.387 5.223 ( 8.123 11.815 1.188) 14.387 5.930 ( -5.186 -2.295 8.104) 9.891 5.930 ( 5.186 -2.295 8.104) 9.891 6.522 ( -1.297 4.791 1.435) 5.167 6.522 ( 1.297 4.791 1.435) 5.167 6.687 ( -5.370 2.991 -2.583) 6.668 6.687 ( 5.370 2.991 -2.583) 6.668 6.822 ( -6.898 4.137 2.980) 8.578 6.822 ( 6.898 4.137 2.980) 8.578 7.090 ( -6.698 5.427 2.414) 8.952 7.090 ( 6.698 5.427 2.414) 8.952 7.466 ( -4.499 -1.964 -0.754) 4.967 7.466 ( 4.499 -1.964 -0.754) 4.967 8.256 ( -14.990 -20.725 -9.279) 27.209 8.256 ( 14.990 -20.725 -9.279) 27.209======================= Grid point 90 (36/80) =======================q-point: ( 0.00 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.228 ( 0.000 17.041 7.093) 18.458 1.394 ( 0.000 10.035 2.050) 10.242 1.474 ( 0.000 1.822 -2.670) 3.232 1.564 ( 0.000 -16.854 1.640) 16.933 2.064 ( 0.000 -3.647 -7.653) 8.478 2.072 ( 0.000 -1.026 -5.612) 5.705 2.148 ( 0.000 15.312 4.222) 15.884 2.365 ( 0.000 -8.638 1.822) 8.828 2.384 ( 0.000 10.233 7.439) 12.652 2.565 ( 0.000 -6.567 5.087) 8.307 2.694 ( 0.000 3.282 13.581) 13.972 2.806 ( 0.000 -8.276 10.153) 13.099 3.428 ( 0.000 13.060 -10.083) 16.500 3.630 ( 0.000 -6.703 -17.547) 18.783 3.751 ( 0.000 31.106 3.486) 31.301 4.250 ( 0.000 16.222 1.614) 16.302 4.357 ( 0.000 -19.289 1.800) 19.373 4.621 ( 0.000 -7.156 -6.964) 9.985 4.815 ( 0.000 -2.679 -1.143) 2.912 4.838 ( 0.000 -9.607 4.982) 10.822 5.067 ( 0.000 7.552 6.452) 9.933 5.243 ( 0.000 -7.686 3.629) 8.500 5.879 ( 0.000 2.604 -14.995) 15.219 5.975 ( 0.000 -8.094 -13.167) 15.456 6.326 ( 0.000 -1.310 1.205) 1.781 6.338 ( 0.000 -3.406 -2.020) 3.960 6.586 ( 0.000 3.543 1.918) 4.028 6.653 ( 0.000 -3.150 -1.442) 3.465 6.958 ( 0.000 1.726 -2.118) 2.732 7.021 ( 0.000 -4.397 -1.700) 4.714 7.141 ( 0.000 4.814 -7.134) 8.606 7.243 ( 0.000 -5.306 -7.065) 8.835 7.267 ( 0.000 7.677 15.320) 17.136 7.396 ( 0.000 -6.253 18.074) 19.125 8.555 ( 0.000 17.651 -0.877) 17.673 8.854 ( 0.000 -13.914 -1.646) 14.011======================= Grid point 91 (37/80) =======================q-point: ( 0.12 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.270 ( 3.044 15.987 4.998) 17.024 1.353 ( -0.652 11.158 2.213) 11.394 1.552 ( 4.450 -2.065 1.613) 5.165 1.610 ( 4.273 -11.177 1.595) 12.072 1.972 ( -7.818 1.487 -4.611) 9.198 2.030 ( -1.400 -1.361 -3.202) 3.750 2.169 ( -0.866 7.111 0.414) 7.175 2.302 ( -6.331 -4.783 2.870) 8.438 2.368 ( 1.248 2.908 0.525) 3.208 2.581 ( 0.676 -4.762 8.850) 10.073 2.697 ( 0.524 -0.857 2.954) 3.121 2.934 ( 9.650 -2.577 11.915) 15.548 3.260 ( -12.777 13.534 -5.629) 19.445 3.512 ( -10.381 -7.031 -11.757) 17.188 3.741 ( -3.408 20.821 3.362) 21.364 4.204 ( -3.531 -2.782 -4.703) 6.506 4.426 ( 6.444 2.365 -2.365) 7.261 4.568 ( -5.600 -4.080 -5.707) 8.977 4.851 ( 0.102 -5.447 1.556) 5.666 4.874 ( 2.885 -2.728 -2.109) 4.496 5.060 ( 9.801 -1.808 8.461) 13.073 5.407 ( 5.540 -0.276 7.428) 9.270 5.800 ( -0.507 0.562 -14.127) 14.148 6.051 ( 0.187 -0.814 -4.625) 4.700 6.331 ( 3.643 -1.611 -0.336) 3.998 6.411 ( 5.484 -5.196 -3.556) 8.350 6.591 ( 0.459 3.733 2.495) 4.513 6.665 ( 0.936 -3.539 -1.884) 4.117 6.939 ( -2.206 0.037 -1.798) 2.847 6.963 ( -3.775 1.530 1.470) 4.330 7.125 ( 0.123 2.843 -4.218) 5.088 7.240 ( 0.032 -6.704 -4.561) 8.109 7.318 ( 2.206 2.157 10.660) 11.097 7.395 ( 0.164 -2.664 10.239) 10.581 8.447 ( -10.364 17.455 -0.723) 20.313 8.753 ( -9.593 -14.746 -1.966) 17.701======================= Grid point 92 (38/80) =======================q-point: ( 0.25 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.282 ( 0.055 14.409 5.525) 15.432 1.447 ( 8.089 13.518 5.082) 16.553 1.588 ( -1.508 -6.505 2.519) 7.137 1.713 ( 5.645 -10.987 1.615) 12.458 1.826 ( -5.628 3.841 -1.678) 7.018 2.006 ( -6.564 -4.774 1.843) 8.324 2.095 ( 1.434 5.084 -3.562) 6.371 2.258 ( -0.124 -6.244 -0.841) 6.302 2.392 ( 0.498 4.091 -1.327) 4.330 2.552 ( -2.470 -4.989 -3.441) 6.545 2.690 ( -2.157 -0.020 0.302) 2.178 3.027 ( -9.330 6.771 -0.778) 11.554 3.098 ( 2.840 0.691 4.014) 4.965 3.288 ( -8.030 -11.412 1.587) 14.044 3.639 ( -4.617 11.120 -4.541) 12.868 4.134 ( -5.385 -3.517 -2.743) 6.992 4.451 ( -2.527 3.383 -9.620) 10.506 4.524 ( 1.891 -4.150 -2.290) 5.103 4.912 ( 6.299 4.067 6.908) 10.195 4.973 ( 5.140 1.066 -4.521) 6.928 5.280 ( 7.876 -1.491 7.356) 10.880 5.414 ( 0.686 -3.400 -0.396) 3.491 5.863 ( 2.282 3.879 1.998) 4.924 5.972 ( -5.439 1.060 1.818) 5.832 6.440 ( 6.483 3.913 -3.101) 8.183 6.541 ( 5.962 -4.971 -0.174) 7.764 6.605 ( 1.069 3.435 2.575) 4.424 6.678 ( 0.300 -3.503 -1.237) 3.727 6.873 ( -2.626 0.984 2.373) 3.673 6.935 ( -0.261 3.379 4.671) 5.771 7.170 ( 3.838 -0.314 -3.577) 5.256 7.250 ( 0.818 -5.388 -2.392) 5.952 7.312 ( -1.002 0.649 2.074) 2.393 7.422 ( 2.514 -6.017 -0.105) 6.522 8.168 ( -16.737 17.106 -0.574) 23.939 8.498 ( -15.171 -17.255 -3.169) 23.194======================= Grid point 93 (39/80) =======================q-point: ( 0.38 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.319 ( 3.719 8.458 8.258) 12.392 1.514 ( -4.180 -7.952 4.771) 10.172 1.625 ( 7.467 10.777 1.930) 13.253 1.754 ( 0.035 1.302 1.665) 2.114 1.788 ( -2.229 -1.625 2.431) 3.676 1.881 ( -1.375 -6.835 3.232) 7.685 2.146 ( -0.263 4.131 -6.679) 7.858 2.236 ( -1.158 -5.739 -4.379) 7.312 2.403 ( 1.639 0.593 0.642) 1.858 2.542 ( 1.470 -4.070 -9.963) 10.862 2.617 ( -4.247 -1.789 1.338) 4.799 2.822 ( -10.501 -4.426 -3.130) 11.818 3.071 ( -0.346 0.512 -2.734) 2.803 3.223 ( -3.851 -0.483 -3.465) 5.202 3.637 ( 4.981 1.604 -1.515) 5.448 3.976 ( -9.354 -5.608 -3.857) 11.568 4.463 ( 2.379 4.185 -2.090) 5.248 4.534 ( -0.496 -2.504 -0.365) 2.578 5.034 ( 4.179 3.708 4.906) 7.436 5.051 ( 2.435 1.069 -3.366) 4.289 5.323 ( 2.682 8.885 -1.658) 9.428 5.533 ( 3.967 -4.124 8.316) 10.095 5.795 ( -3.512 4.434 3.664) 6.740 5.926 ( -1.902 -3.798 7.469) 8.593 6.563 ( 4.496 4.729 -0.800) 6.574 6.621 ( 0.846 3.958 0.278) 4.057 6.623 ( 2.680 -0.900 2.916) 4.061 6.698 ( 1.647 -2.340 0.298) 2.877 6.840 ( -0.821 0.668 2.654) 2.857 6.930 ( -1.335 0.419 13.777) 13.848 7.190 ( 0.547 11.326 -2.534) 11.619 7.282 ( 1.007 2.521 -4.483) 5.241 7.351 ( 3.991 -2.110 -3.218) 5.544 7.547 ( 11.294 -19.285 -8.815) 24.025 7.816 ( -17.437 15.591 -0.980) 23.411 8.172 ( -16.874 -20.280 -5.283) 26.905======================= Grid point 94 (40/80) =======================q-point: (-0.50 0.43 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( -5.351 -2.351 6.443) 8.699 1.415 ( 5.351 -2.351 6.443) 8.699 1.712 ( -3.121 5.792 2.512) 7.043 1.712 ( 3.121 5.792 2.512) 7.043 1.839 ( -5.371 -1.906 3.943) 6.930 1.839 ( 5.371 -1.906 3.943) 6.930 2.170 ( -4.252 -1.230 -8.061) 9.197 2.170 ( 4.252 -1.230 -8.061) 9.197 2.484 ( -5.519 -1.729 2.155) 6.172 2.484 ( 5.519 -1.729 2.155) 6.172 2.652 ( -6.383 -7.001 -6.882) 11.710 2.652 ( 6.383 -7.001 -6.882) 11.710 3.122 ( -4.829 2.306 -6.933) 8.758 3.122 ( 4.829 2.306 -6.933) 8.758 3.788 ( -8.991 -3.524 -2.017) 9.865 3.788 ( 8.991 -3.524 -2.017) 9.865 4.510 ( -1.929 0.739 0.724) 2.189 4.510 ( 1.929 0.739 0.724) 2.189 5.070 ( -0.349 1.101 -0.347) 1.206 5.070 ( 0.349 1.101 -0.347) 1.206 5.451 ( -8.357 9.714 3.375) 13.251 5.451 ( 8.357 9.714 3.375) 13.251 5.849 ( -5.405 -5.062 7.645) 10.644 5.849 ( 5.405 -5.062 7.645) 10.644 6.609 ( -1.083 3.828 3.516) 5.309 6.609 ( 1.083 3.828 3.516) 5.309 6.697 ( -2.478 -1.192 -2.538) 3.742 6.697 ( 2.478 -1.192 -2.538) 3.742 6.864 ( -3.615 0.280 9.609) 10.270 6.864 ( 3.615 0.280 9.609) 10.270 7.252 ( -3.604 7.497 -2.467) 8.676 7.252 ( 3.604 7.497 -2.467) 8.676 7.503 ( -12.109 9.247 -4.196) 15.803 7.503 ( 12.109 9.247 -4.196) 15.803 7.838 ( -16.117 -22.092 -7.523) 28.362 7.838 ( 16.117 -22.092 -7.523) 28.362======================= Grid point 126 (41/80) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.830 ( 0.000 0.000 18.538) 18.538 0.943 ( 0.000 0.000 19.852) 19.852 1.410 ( 0.000 0.000 7.228) 7.228 1.584 ( 0.000 0.000 3.983) 3.983 1.703 ( 0.000 0.000 -1.154) 1.154 2.193 ( 0.000 0.000 -18.239) 18.239 2.333 ( 0.000 0.000 -13.789) 13.789 2.405 ( 0.000 0.000 28.955) 28.955 2.488 ( 0.000 0.000 1.349) 1.349 2.534 ( 0.000 0.000 -23.650) 23.650 2.538 ( 0.000 0.000 4.715) 4.715 2.667 ( 0.000 0.000 1.886) 1.886 2.781 ( 0.000 0.000 -3.673) 3.673 3.150 ( 0.000 0.000 3.194) 3.194 3.309 ( 0.000 0.000 0.168) 0.168 3.466 ( 0.000 0.000 20.542) 20.542 4.565 ( 0.000 0.000 -5.050) 5.050 4.787 ( 0.000 0.000 -0.036) 0.036 4.886 ( 0.000 0.000 3.900) 3.900 4.953 ( 0.000 0.000 -26.142) 26.142 5.371 ( 0.000 0.000 9.355) 9.355 5.587 ( 0.000 0.000 -5.396) 5.396 6.060 ( 0.000 0.000 9.367) 9.367 6.205 ( 0.000 0.000 -0.806) 0.806 6.387 ( 0.000 0.000 -7.745) 7.745 6.487 ( 0.000 0.000 -2.753) 2.753 6.574 ( 0.000 0.000 -15.033) 15.033 6.806 ( 0.000 0.000 -1.613) 1.613 6.882 ( 0.000 0.000 7.145) 7.145 7.020 ( 0.000 0.000 2.877) 2.877 7.066 ( 0.000 0.000 7.295) 7.295 7.157 ( 0.000 0.000 -0.736) 0.736 7.407 ( 0.000 0.000 -6.412) 6.412 7.495 ( 0.000 0.000 -1.449) 1.449 8.157 ( 0.000 0.000 21.042) 21.042 9.194 ( 0.000 0.000 -10.667) 10.667======================= Grid point 127 (42/80) =======================q-point: ( 0.12 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.952 ( 10.558 0.000 13.804) 17.379 0.958 ( 2.356 0.000 19.519) 19.661 1.390 ( -1.772 0.000 2.605) 3.151 1.587 ( 2.091 0.000 4.759) 5.198 1.649 ( -4.580 0.000 -0.300) 4.590 2.198 ( -0.309 0.000 -18.111) 18.114 2.199 ( -8.213 0.000 -4.304) 9.272 2.433 ( -1.173 0.000 5.985) 6.099 2.506 ( 3.369 0.000 2.799) 4.380 2.557 ( 2.422 0.000 -22.480) 22.610 2.697 ( 12.923 0.000 13.657) 18.802 2.718 ( 2.167 0.000 2.623) 3.402 3.004 ( 19.445 0.000 -4.408) 19.939 3.012 ( -6.977 0.000 1.085) 7.061 3.264 ( -2.976 0.000 1.853) 3.506 3.640 ( 11.435 0.000 18.430) 21.689 4.584 ( 1.678 0.000 -3.922) 4.266 4.768 ( -5.644 0.000 -5.723) 8.038 4.820 ( 2.377 0.000 0.230) 2.388 5.109 ( 9.638 0.000 -14.670) 17.553 5.321 ( -5.019 0.000 9.644) 10.872 5.376 ( -15.720 0.000 -3.033) 16.009 6.097 ( -11.205 0.000 -2.961) 11.590 6.227 ( 10.352 0.000 4.354) 11.230 6.375 ( -0.166 0.000 -5.161) 5.164 6.507 ( -3.697 0.000 -11.431) 12.014 6.507 ( 1.932 0.000 -2.467) 3.134 6.780 ( -4.194 0.000 4.552) 6.190 6.856 ( -2.424 0.000 7.517) 7.898 7.021 ( 0.131 0.000 2.908) 2.911 7.083 ( -0.979 0.000 6.257) 6.333 7.165 ( 1.862 0.000 -0.877) 2.059 7.421 ( -6.830 0.000 -0.933) 6.893 7.486 ( 9.278 0.000 -10.461) 13.983 8.113 ( -4.190 0.000 18.718) 19.181 9.113 ( -7.547 0.000 -11.500) 13.756======================= Grid point 128 (43/80) =======================q-point: ( 0.25 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.068 ( 8.739 0.000 12.666) 15.388 1.174 ( 10.104 0.000 4.980) 11.264 1.387 ( 2.255 0.000 -0.896) 2.426 1.556 ( -4.154 0.000 1.664) 4.475 1.659 ( 3.798 0.000 1.337) 4.027 2.021 ( -9.768 0.000 -6.186) 11.562 2.180 ( -0.977 0.000 -14.441) 14.474 2.393 ( -1.465 0.000 2.203) 2.645 2.547 ( -5.455 0.000 4.433) 7.030 2.634 ( 7.112 0.000 -23.488) 24.541 2.766 ( 8.443 0.000 6.809) 10.846 2.891 ( 0.228 0.000 5.196) 5.201 2.985 ( 2.028 0.000 -8.396) 8.637 3.256 ( 12.774 0.000 9.572) 15.963 3.516 ( 25.557 0.000 -1.835) 25.623 3.804 ( 3.263 0.000 19.051) 19.329 4.604 ( -1.021 0.000 -0.025) 1.022 4.699 ( -1.108 0.000 -3.480) 3.652 4.851 ( 0.533 0.000 2.357) 2.417 5.069 ( -13.552 0.000 -2.942) 13.868 5.179 ( -8.498 0.000 8.218) 11.822 5.314 ( 10.916 0.000 -13.136) 17.080 5.768 ( -20.841 0.000 -3.696) 21.166 6.263 ( -4.577 0.000 -11.551) 12.425 6.464 ( -0.773 0.000 -5.487) 5.541 6.465 ( 5.411 0.000 7.194) 9.002 6.570 ( 4.259 0.000 2.007) 4.708 6.667 ( -5.983 0.000 5.326) 8.010 6.794 ( -3.492 0.000 9.318) 9.951 6.999 ( -4.348 0.000 3.554) 5.616 7.049 ( -0.615 0.000 6.225) 6.255 7.201 ( 0.661 0.000 1.479) 1.620 7.293 ( -2.337 0.000 -1.866) 2.990 7.751 ( 15.574 0.000 -16.023) 22.345 7.996 ( -7.342 0.000 13.645) 15.495 8.918 ( -11.444 0.000 -14.080) 18.144======================= Grid point 129 (44/80) =======================q-point: ( 0.38 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.288 ( 12.604 0.000 2.107) 12.779 1.331 ( 5.768 0.000 -0.534) 5.792 1.477 ( 6.124 0.000 -1.041) 6.211 1.487 ( -3.008 0.000 1.857) 3.535 1.692 ( -1.260 0.000 -1.393) 1.878 1.807 ( -11.516 0.000 -4.662) 12.424 2.181 ( 1.495 0.000 -10.253) 10.361 2.389 ( -8.165 0.000 -1.512) 8.304 2.417 ( 4.414 0.000 0.085) 4.415 2.760 ( -9.649 0.000 -2.101) 9.875 2.800 ( 8.279 0.000 -22.272) 23.761 2.994 ( 1.484 0.000 -14.339) 14.415 3.052 ( 15.125 0.000 13.437) 20.232 3.652 ( 23.025 0.000 19.869) 30.412 3.728 ( -10.797 0.000 19.425) 22.224 4.049 ( 26.642 0.000 -6.919) 27.526 4.478 ( -12.149 0.000 10.440) 16.019 4.717 ( 2.391 0.000 -2.411) 3.395 4.842 ( -2.600 0.000 0.533) 2.654 4.867 ( -6.585 0.000 -3.468) 7.442 5.029 ( -5.225 0.000 1.503) 5.437 5.314 ( -22.399 0.000 1.870) 22.477 5.556 ( 13.421 0.000 -11.390) 17.603 6.110 ( -10.811 0.000 -12.896) 16.828 6.467 ( 0.931 0.000 -1.911) 2.126 6.540 ( 2.949 0.000 6.747) 7.364 6.564 ( -4.162 0.000 2.679) 4.950 6.633 ( 1.120 0.000 9.361) 9.427 6.729 ( -2.453 0.000 10.539) 10.820 6.845 ( -8.172 0.000 -0.980) 8.231 7.071 ( 2.447 0.000 4.846) 5.429 7.186 ( -2.000 0.000 3.183) 3.759 7.388 ( 9.635 0.000 -0.216) 9.637 7.823 ( -9.858 0.000 8.482) 13.005 8.070 ( 15.946 0.000 -18.086) 24.112 8.666 ( -13.560 0.000 -16.683) 21.499======================= Grid point 130 (45/80) =======================q-point: (-0.50 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.422 ( -3.685 0.000 -0.117) 3.686 1.422 ( 3.685 0.000 -0.117) 3.686 1.539 ( -10.235 0.000 -6.515) 12.133 1.539 ( 10.235 0.000 -6.515) 12.133 1.624 ( -3.880 0.000 2.251) 4.486 1.624 ( 3.880 0.000 2.251) 4.486 2.250 ( -5.395 0.000 -6.431) 8.394 2.250 ( 5.395 0.000 -6.431) 8.394 2.562 ( -9.387 0.000 -1.841) 9.566 2.562 ( 9.387 0.000 -1.841) 9.566 2.939 ( -5.224 0.000 -18.968) 19.674 2.939 ( 5.224 0.000 -18.968) 19.674 3.419 ( -18.502 0.000 17.410) 25.405 3.419 ( 18.502 0.000 17.410) 25.405 4.105 ( -20.901 0.000 18.196) 27.711 4.105 ( 20.901 0.000 18.196) 27.711 4.590 ( -22.685 0.000 -10.297) 24.913 4.590 ( 22.685 0.000 -10.297) 24.913 4.776 ( -3.380 0.000 -2.798) 4.389 4.776 ( 3.380 0.000 -2.798) 4.389 5.024 ( -5.421 0.000 6.976) 8.835 5.024 ( 5.421 0.000 6.976) 8.835 5.844 ( -14.781 0.000 -11.305) 18.608 5.844 ( 14.781 0.000 -11.305) 18.608 6.500 ( -2.336 0.000 0.343) 2.361 6.500 ( 2.336 0.000 0.343) 2.361 6.601 ( -3.210 0.000 12.809) 13.205 6.601 ( 3.210 0.000 12.809) 13.205 6.734 ( -2.944 0.000 -0.276) 2.957 6.734 ( 2.944 0.000 -0.276) 2.957 7.131 ( -3.228 0.000 4.012) 5.149 7.131 ( 3.228 0.000 4.012) 5.149 7.608 ( -11.407 0.000 3.860) 12.042 7.608 ( 11.407 0.000 3.860) 12.042 8.380 ( -14.969 0.000 -18.134) 23.514 8.380 ( 14.969 0.000 -18.134) 23.514======================= Grid point 135 (46/80) =======================q-point: ( 0.00 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.999 ( 0.000 14.219 17.100) 22.239 1.055 ( 0.000 10.550 16.161) 19.300 1.413 ( 0.000 0.373 5.024) 5.038 1.694 ( 0.000 10.794 7.610) 13.207 1.777 ( 0.000 7.912 -1.672) 8.086 2.085 ( 0.000 -8.479 -10.299) 13.340 2.149 ( 0.000 -13.042 -12.632) 18.157 2.305 ( 0.000 -3.318 9.060) 9.649 2.547 ( 0.000 0.596 1.818) 1.913 2.690 ( 0.000 11.656 11.310) 16.241 2.701 ( 0.000 11.117 -20.033) 22.911 2.737 ( 0.000 3.533 0.535) 3.573 2.867 ( 0.000 10.649 0.050) 10.649 3.214 ( 0.000 4.016 2.074) 4.521 3.378 ( 0.000 10.771 -2.819) 11.134 3.451 ( 0.000 -1.091 20.060) 20.090 4.531 ( 0.000 -2.605 -5.435) 6.027 4.774 ( 0.000 -1.332 0.799) 1.554 4.917 ( 0.000 3.193 3.942) 5.073 4.972 ( 0.000 1.715 -27.182) 27.236 5.318 ( 0.000 -4.256 7.330) 8.475 5.671 ( 0.000 5.969 -2.131) 6.338 5.721 ( 0.000 -25.107 6.316) 25.889 6.280 ( 0.000 -6.184 -4.932) 7.910 6.374 ( 0.000 -2.455 -11.154) 11.421 6.426 ( 0.000 -3.027 -0.439) 3.059 6.593 ( 0.000 2.483 -9.172) 9.502 6.687 ( 0.000 -5.418 6.454) 8.427 6.913 ( 0.000 0.191 -0.475) 0.512 6.955 ( 0.000 -4.934 2.562) 5.559 7.140 ( 0.000 6.601 7.260) 9.812 7.151 ( 0.000 -1.644 -1.959) 2.558 7.317 ( 0.000 -1.990 -1.744) 2.646 7.777 ( 0.000 19.723 -3.175) 19.977 8.101 ( 0.000 -5.531 21.256) 21.964 9.129 ( 0.000 -6.376 -9.731) 11.634======================= Grid point 136 (47/80) =======================q-point: ( 0.12 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( 1.272 9.390 17.619) 20.006 1.132 ( 7.044 11.365 13.724) 19.160 1.411 ( -0.005 2.255 2.156) 3.120 1.684 ( -0.368 9.048 4.819) 10.258 1.724 ( -3.680 8.147 0.771) 8.973 2.077 ( -6.148 -7.234 -10.936) 14.482 2.168 ( 5.476 -7.320 -9.645) 13.289 2.311 ( 2.278 -8.463 4.482) 9.844 2.531 ( -5.951 6.605 1.444) 9.007 2.618 ( 0.308 -2.064 -5.692) 6.062 2.693 ( 0.780 5.236 -12.368) 13.453 2.859 ( 9.244 8.900 6.711) 14.481 2.908 ( -3.842 -0.732 5.965) 7.132 3.274 ( 10.667 14.902 -2.196) 18.457 3.308 ( -0.396 4.719 2.832) 5.518 3.661 ( 12.206 3.897 13.915) 18.915 4.526 ( -0.967 -5.200 -3.438) 6.309 4.768 ( -1.894 -0.099 -2.943) 3.502 4.826 ( -1.472 0.655 -2.347) 2.847 5.139 ( 9.395 2.592 -14.463) 17.440 5.195 ( -9.056 -7.653 4.619) 12.725 5.482 ( -10.351 4.137 2.062) 11.336 5.936 ( 10.659 -16.004 3.287) 19.507 6.093 ( -13.358 -9.206 -7.176) 17.739 6.413 ( 1.804 2.602 -0.623) 3.227 6.489 ( 3.071 -0.276 -4.846) 5.744 6.553 ( -1.535 2.257 -4.222) 5.028 6.744 ( 2.932 -4.463 5.820) 7.898 6.846 ( -3.999 -0.596 0.376) 4.061 6.951 ( -1.976 -2.577 2.072) 3.852 7.138 ( 2.318 0.275 1.339) 2.691 7.212 ( 2.339 3.579 -0.156) 4.278 7.341 ( 2.416 -1.629 -1.524) 3.289 7.701 ( -5.732 15.366 -2.627) 16.610 8.062 ( -3.892 -4.654 17.830) 18.834 9.044 ( -7.956 -6.793 -10.596) 14.890======================= Grid point 137 (48/80) =======================q-point: ( 0.25 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( 6.956 5.053 13.894) 16.339 1.288 ( 7.428 7.607 6.620) 12.524 1.436 ( 2.975 4.980 -2.404) 6.279 1.623 ( -3.666 6.809 2.399) 8.096 1.734 ( 2.411 7.412 1.419) 7.923 1.928 ( -8.156 -5.386 -6.465) 11.719 2.245 ( 2.453 -1.764 -8.533) 9.052 2.365 ( -2.291 1.086 -3.313) 4.172 2.445 ( 1.157 -8.882 4.841) 10.182 2.610 ( -0.321 -3.484 -4.994) 6.098 2.736 ( 3.624 1.798 -11.682) 12.362 2.854 ( -0.370 -5.978 -1.836) 6.265 2.953 ( -0.255 0.549 -0.272) 0.663 3.388 ( 10.140 4.538 3.364) 11.607 3.596 ( 17.022 11.724 11.820) 23.810 3.833 ( 4.064 1.236 5.892) 7.263 4.485 ( -2.283 -10.144 1.350) 10.485 4.741 ( -0.617 4.051 -3.463) 5.365 4.827 ( 0.459 -2.522 2.826) 3.816 5.018 ( -6.306 -3.159 1.221) 7.158 5.243 ( -11.438 2.711 0.926) 11.792 5.373 ( 11.276 6.047 -12.595) 17.954 5.764 ( -17.707 1.213 -1.224) 17.790 6.121 ( 5.645 -12.734 1.472) 14.006 6.442 ( 0.891 2.042 -0.459) 2.275 6.493 ( -1.086 0.047 -0.433) 1.170 6.569 ( 1.561 2.091 -1.956) 3.261 6.753 ( -1.625 3.462 7.163) 8.120 6.790 ( -2.027 -0.562 1.474) 2.568 6.918 ( -0.494 -2.889 1.059) 3.117 7.191 ( 2.111 1.296 2.142) 3.275 7.244 ( -1.437 9.125 4.286) 10.183 7.292 ( -5.406 1.212 -0.819) 5.600 7.713 ( 8.530 -3.650 -10.641) 14.118 7.950 ( -6.831 -3.977 11.305) 13.795 8.836 ( -12.226 -8.185 -13.087) 19.691======================= Grid point 138 (49/80) =======================q-point: ( 0.38 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.261 ( 9.762 1.273 4.696) 10.907 1.414 ( 5.016 5.064 2.166) 7.450 1.525 ( 5.657 4.683 -3.972) 8.350 1.564 ( -2.318 7.139 1.852) 7.731 1.742 ( -4.726 2.208 -7.169) 8.866 1.771 ( -5.382 0.660 3.205) 6.299 2.240 ( -1.222 4.412 -8.510) 9.663 2.370 ( -5.682 -2.291 0.008) 6.127 2.392 ( 5.204 -2.937 -2.286) 6.398 2.718 ( -3.521 -5.910 -4.907) 8.450 2.776 ( 6.869 -4.712 -12.212) 14.782 2.883 ( 8.976 -6.970 3.496) 11.890 2.965 ( 0.553 -3.260 -10.012) 10.544 3.479 ( -7.864 -17.225 15.894) 24.722 3.864 ( 13.132 6.424 8.536) 16.929 3.997 ( 14.326 -0.905 0.037) 14.354 4.457 ( -1.343 -9.781 0.230) 9.875 4.651 ( -10.762 1.022 7.217) 12.998 4.870 ( 4.686 5.979 0.159) 7.598 4.941 ( -1.256 3.531 -3.208) 4.933 5.052 ( -5.454 2.035 0.763) 5.871 5.397 ( -17.976 8.498 4.802) 20.455 5.640 ( 14.645 8.726 -10.106) 19.818 6.137 ( -4.816 1.153 -3.748) 6.211 6.447 ( 0.044 -0.428 -1.772) 1.824 6.475 ( -0.826 -2.807 3.747) 4.755 6.604 ( 2.598 3.717 1.515) 4.781 6.721 ( -1.446 4.872 6.620) 8.346 6.746 ( -1.854 0.346 5.555) 5.866 6.877 ( -6.338 3.863 0.263) 7.427 7.103 ( -1.917 3.594 6.394) 7.581 7.199 ( -1.577 1.230 2.727) 3.382 7.377 ( 7.948 -0.919 0.101) 8.002 7.758 ( -8.711 -6.738 6.661) 12.871 7.985 ( 13.524 -8.673 -15.872) 22.584 8.570 ( -14.184 -9.824 -15.688) 23.320======================= Grid point 139 (50/80) =======================q-point: (-0.50 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( -5.293 1.259 0.450) 5.459 1.427 ( 5.293 1.259 0.450) 5.459 1.580 ( -4.889 3.527 -4.314) 7.413 1.580 ( 4.889 3.527 -4.314) 7.413 1.673 ( -5.463 4.925 2.007) 7.625 1.673 ( 5.463 4.925 2.007) 7.625 2.266 ( -3.741 1.324 -6.593) 7.695 2.266 ( 3.741 1.324 -6.593) 7.695 2.547 ( -9.182 -1.963 -2.345) 9.677 2.547 ( 9.182 -1.963 -2.345) 9.677 2.920 ( -4.513 -2.230 -17.470) 18.181 2.920 ( 4.513 -2.230 -17.470) 18.181 3.183 ( -17.596 -18.674 16.195) 30.342 3.183 ( 17.596 -18.674 16.195) 30.342 4.139 ( -7.169 -10.202 4.043) 13.108 4.139 ( 7.169 -10.202 4.043) 13.108 4.436 ( -3.949 2.759 2.204) 5.297 4.436 ( 3.949 2.759 2.204) 5.297 4.944 ( -0.622 6.289 -4.116) 7.542 4.944 ( 0.622 6.289 -4.116) 7.542 5.087 ( -11.176 8.652 8.182) 16.331 5.087 ( 11.176 8.652 8.182) 16.331 5.937 ( -13.889 8.911 -8.086) 18.377 5.937 ( 13.889 8.911 -8.086) 18.377 6.457 ( -0.888 -2.544 1.684) 3.177 6.457 ( 0.888 -2.544 1.684) 3.177 6.676 ( -3.728 5.645 8.812) 11.109 6.676 ( 3.728 5.645 8.812) 11.109 6.750 ( -3.311 1.851 0.290) 3.804 6.750 ( 3.311 1.851 0.290) 3.804 7.144 ( -3.449 1.329 4.125) 5.538 7.144 ( 3.449 1.329 4.125) 5.538 7.562 ( -10.042 -4.620 3.029) 11.461 7.562 ( 10.042 -4.620 3.029) 11.461 8.277 ( -14.905 -10.643 -17.129) 25.076 8.277 ( 14.905 -10.643 -17.129) 25.076======================= Grid point 144 (51/80) =======================q-point: ( 0.00 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( 0.000 11.354 16.926) 20.382 1.278 ( 0.000 11.417 8.940) 14.500 1.434 ( 0.000 2.002 3.783) 4.280 1.883 ( 0.000 -12.538 0.961) 12.575 1.894 ( 0.000 6.858 -3.786) 7.833 1.966 ( 0.000 -5.679 -11.242) 12.595 2.008 ( 0.000 15.781 7.680) 17.550 2.307 ( 0.000 4.619 1.545) 4.871 2.545 ( 0.000 -1.283 4.905) 5.070 2.736 ( 0.000 -2.534 3.688) 4.475 2.860 ( 0.000 6.440 -2.807) 7.025 2.874 ( 0.000 5.398 -17.707) 18.512 3.144 ( 0.000 13.413 14.720) 19.915 3.260 ( 0.000 2.249 -2.801) 3.593 3.496 ( 0.000 10.439 15.704) 18.857 3.738 ( 0.000 24.243 -6.244) 25.034 4.492 ( 0.000 -1.494 -7.522) 7.669 4.734 ( 0.000 -3.378 3.993) 5.230 5.003 ( 0.000 5.403 4.943) 7.322 5.006 ( 0.000 1.322 -24.084) 24.120 5.202 ( 0.000 -28.156 3.538) 28.377 5.216 ( 0.000 -6.610 5.386) 8.527 5.727 ( 0.000 -1.514 -2.434) 2.866 5.976 ( 0.000 -19.298 -11.838) 22.639 6.304 ( 0.000 -2.866 -6.351) 6.967 6.420 ( 0.000 -0.620 4.159) 4.205 6.651 ( 0.000 0.300 6.877) 6.884 6.653 ( 0.000 2.628 -1.461) 3.007 6.891 ( 0.000 -1.558 -3.559) 3.885 6.901 ( 0.000 0.238 -3.968) 3.975 7.082 ( 0.000 -5.458 -3.236) 6.345 7.162 ( 0.000 -3.835 -7.211) 8.168 7.422 ( 0.000 10.995 15.064) 18.649 7.968 ( 0.000 -7.994 21.294) 22.745 8.153 ( 0.000 19.316 -4.310) 19.791 8.975 ( 0.000 -9.680 -8.590) 12.942======================= Grid point 145 (52/80) =======================q-point: ( 0.12 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( -0.781 10.753 11.618) 15.850 1.326 ( 3.932 8.975 12.588) 15.952 1.483 ( 3.495 5.713 2.674) 7.211 1.838 ( -3.699 4.432 0.202) 5.776 1.886 ( -0.660 -10.879 -4.710) 11.874 1.952 ( -3.139 13.158 7.297) 15.370 2.061 ( 7.124 -2.769 -7.605) 10.782 2.249 ( -5.224 3.062 1.559) 6.253 2.517 ( -2.319 -5.666 2.244) 6.521 2.665 ( -5.069 5.096 1.342) 7.312 2.844 ( -2.447 5.836 -17.633) 18.734 2.931 ( -9.943 5.068 0.401) 11.168 2.949 ( 3.219 0.882 1.035) 3.495 3.358 ( -0.001 -0.249 8.647) 8.651 3.597 ( 13.606 20.293 11.520) 27.012 3.829 ( 4.078 11.663 -6.058) 13.760 4.411 ( -7.274 -6.696 -3.755) 10.575 4.746 ( 1.203 -3.389 3.458) 4.989 4.851 ( -4.416 1.994 -4.374) 6.527 5.011 ( -4.898 -9.650 2.793) 11.177 5.243 ( 12.427 6.752 -10.420) 17.567 5.477 ( -2.138 -4.405 1.150) 5.030 5.554 ( 4.317 -19.329 -4.183) 20.242 6.026 ( -1.728 -0.044 0.080) 1.731 6.403 ( 7.883 -6.405 -9.301) 13.772 6.437 ( 2.746 -2.819 2.417) 4.618 6.611 ( -1.578 3.184 1.031) 3.700 6.697 ( 2.145 0.787 5.613) 6.061 6.823 ( -2.693 -0.598 -4.609) 5.372 6.925 ( -1.818 -0.852 -2.947) 3.566 7.079 ( 2.484 -5.220 -2.550) 6.318 7.208 ( 2.517 -3.465 -5.467) 6.945 7.427 ( 0.630 8.261 10.578) 13.437 7.867 ( -9.629 -3.822 17.373) 20.227 8.092 ( -5.996 13.664 -1.312) 14.980 8.879 ( -9.137 -10.295 -9.088) 16.494======================= Grid point 146 (53/80) =======================q-point: ( 0.25 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.252 ( 3.915 10.364 12.268) 16.530 1.417 ( 4.764 6.603 6.027) 10.130 1.551 ( 3.276 6.906 -0.474) 7.659 1.753 ( -4.027 4.525 4.971) 7.836 1.859 ( -2.471 -2.773 -5.302) 6.474 1.916 ( -0.615 10.698 3.286) 11.208 2.147 ( -2.477 -3.150 2.638) 4.798 2.238 ( 9.154 -7.990 -5.769) 13.451 2.450 ( -4.756 -3.015 -2.357) 6.105 2.532 ( -7.374 0.986 1.929) 7.685 2.746 ( -3.329 -1.026 -2.660) 4.383 2.866 ( -0.393 5.048 -16.657) 17.410 2.951 ( -2.002 0.271 -1.599) 2.577 3.343 ( -2.903 -6.127 6.404) 9.326 3.785 ( -6.521 -5.912 -9.534) 12.976 3.894 ( 12.435 12.387 13.334) 22.042 4.298 ( -1.809 -6.004 -2.147) 6.628 4.738 ( -2.400 -5.486 4.853) 7.708 4.865 ( 5.078 6.206 1.434) 8.146 4.986 ( 1.467 0.848 0.850) 1.895 5.225 ( -10.520 -3.502 -6.767) 12.989 5.537 ( 14.755 10.342 -8.090) 19.751 5.792 ( 3.456 -3.250 7.224) 8.642 5.951 ( 1.157 0.640 3.934) 4.150 6.431 ( -0.321 -1.978 3.254) 3.822 6.560 ( 1.183 3.549 -4.992) 6.238 6.613 ( 3.267 1.091 -3.996) 5.276 6.732 ( 0.805 -0.327 7.285) 7.337 6.791 ( -0.626 -1.117 -2.478) 2.789 6.902 ( 1.142 0.327 -1.525) 1.933 7.159 ( 4.491 -4.093 -1.145) 6.183 7.254 ( 2.511 -2.613 -4.002) 5.399 7.438 ( -1.324 5.261 3.726) 6.582 7.631 ( -10.721 -4.515 8.682) 14.515 7.927 ( -9.827 4.282 1.325) 10.801 8.636 ( -14.455 -12.364 -10.736) 21.842======================= Grid point 147 (54/80) =======================q-point: ( 0.38 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.357 ( 6.060 8.072 8.887) 13.448 1.517 ( 4.403 5.771 1.706) 7.457 1.606 ( 1.516 2.144 -2.784) 3.827 1.687 ( -1.190 6.528 3.126) 7.336 1.775 ( -5.065 5.070 -0.796) 7.211 1.898 ( -2.509 8.432 0.022) 8.798 2.193 ( 5.688 -11.245 7.820) 14.830 2.331 ( -2.599 -1.996 -7.342) 8.041 2.350 ( -0.961 1.127 -5.235) 5.441 2.512 ( 5.217 -12.987 -2.889) 14.291 2.692 ( -2.588 -2.594 0.197) 3.670 2.852 ( -0.195 -0.901 -11.678) 11.715 2.934 ( 0.141 1.098 -7.235) 7.320 3.164 ( -13.835 -14.394 10.110) 22.379 3.717 ( 1.461 -10.842 -17.073) 20.277 3.967 ( -5.008 -14.970 0.242) 15.787 4.395 ( 9.824 9.034 8.022) 15.572 4.673 ( -3.938 -0.620 8.112) 9.038 4.962 ( 2.946 2.207 -0.315) 3.694 5.066 ( -1.230 5.158 -7.967) 9.571 5.088 ( 5.579 7.221 7.328) 11.703 5.618 ( -13.560 13.548 10.155) 21.692 5.848 ( 15.360 10.622 -2.527) 18.845 6.104 ( 6.204 -3.498 6.673) 9.760 6.423 ( -0.103 -1.560 0.712) 1.718 6.526 ( -3.441 6.812 -6.314) 9.905 6.692 ( 4.863 3.483 -2.868) 6.633 6.732 ( 0.278 1.704 6.345) 6.576 6.785 ( -0.816 1.015 5.545) 5.696 6.951 ( 1.723 3.324 -3.355) 5.027 7.192 ( -6.789 3.132 5.009) 8.999 7.228 ( -2.459 2.598 2.737) 4.504 7.369 ( 2.282 0.257 2.499) 3.394 7.582 ( -2.382 -11.599 -2.689) 12.142 7.783 ( 1.545 -10.123 -7.127) 12.477 8.323 ( -16.314 -15.316 -12.905) 25.832======================= Grid point 148 (55/80) =======================q-point: (-0.50 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.483 ( -6.088 4.457 3.116) 8.163 1.483 ( 6.088 4.457 3.116) 8.163 1.657 ( -4.306 4.758 0.772) 6.463 1.657 ( 4.306 4.758 0.772) 6.463 1.793 ( -6.863 7.137 -0.236) 9.905 1.793 ( 6.863 7.137 -0.236) 9.905 2.269 ( -2.549 -2.677 -1.914) 4.163 2.269 ( 2.549 -2.677 -1.914) 4.163 2.462 ( -8.688 -7.086 -5.118) 12.325 2.462 ( 8.688 -7.086 -5.118) 12.325 2.788 ( -9.161 -11.140 1.703) 14.523 2.788 ( 9.161 -11.140 1.703) 14.523 2.952 ( -3.647 -3.072 -4.258) 6.392 2.952 ( 3.647 -3.072 -4.258) 6.392 3.818 ( -7.665 -17.457 -11.416) 22.222 3.818 ( 7.665 -17.457 -11.416) 22.222 4.571 ( -6.799 5.717 10.061) 13.422 4.571 ( 6.799 5.717 10.061) 13.422 5.006 ( -2.248 1.758 -3.085) 4.203 5.006 ( 2.248 1.758 -3.085) 4.203 5.329 ( -14.334 15.550 9.668) 23.254 5.329 ( 14.334 15.550 9.668) 23.254 6.096 ( -7.573 4.527 4.543) 9.924 6.096 ( 7.573 4.527 4.543) 9.924 6.450 ( -3.126 3.111 -5.428) 6.993 6.450 ( 3.126 3.111 -5.428) 6.993 6.754 ( -1.730 2.220 6.012) 6.638 6.754 ( 1.730 2.220 6.012) 6.638 6.836 ( -9.339 7.679 0.246) 12.093 6.836 ( 9.339 7.679 0.246) 12.093 7.178 ( -4.298 2.222 4.779) 6.801 7.178 ( 4.298 2.222 4.779) 6.801 7.452 ( -6.107 -6.363 -0.087) 8.820 7.452 ( 6.107 -6.363 -0.087) 8.820 8.001 ( -15.284 -17.631 -14.197) 27.313 8.001 ( 15.284 -17.631 -14.197) 27.313======================= Grid point 153 (56/80) =======================q-point: ( 0.00 0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.429 ( 0.000 6.444 7.916) 10.207 1.436 ( 0.000 4.470 2.747) 5.247 1.489 ( 0.000 4.923 8.390) 9.728 1.658 ( 0.000 -10.980 8.086) 13.636 1.909 ( 0.000 -0.389 -7.180) 7.191 1.930 ( 0.000 -1.373 -6.660) 6.800 2.285 ( 0.000 12.476 6.997) 14.304 2.471 ( 0.000 -7.022 6.803) 9.777 2.484 ( 0.000 11.644 2.035) 11.821 2.659 ( 0.000 -6.107 3.342) 6.962 2.913 ( 0.000 0.340 -7.685) 7.693 2.920 ( 0.000 0.273 -4.342) 4.350 3.276 ( 0.000 3.288 7.759) 8.427 3.299 ( 0.000 0.968 -3.888) 4.007 3.916 ( 0.000 29.634 12.265) 32.072 4.194 ( 0.000 21.258 -9.377) 23.234 4.446 ( 0.000 -5.335 -10.358) 11.651 4.489 ( 0.000 -27.377 11.775) 29.802 4.834 ( 0.000 -3.067 2.494) 3.953 4.934 ( 0.000 -9.575 -0.763) 9.605 5.123 ( 0.000 4.834 -0.534) 4.863 5.148 ( 0.000 0.746 -7.694) 7.730 5.635 ( 0.000 -5.034 -9.553) 10.798 5.673 ( 0.000 -10.478 -15.479) 18.692 6.314 ( 0.000 3.215 2.725) 4.215 6.382 ( 0.000 -3.217 5.280) 6.182 6.667 ( 0.000 0.861 5.124) 5.196 6.675 ( 0.000 0.083 2.427) 2.429 6.887 ( 0.000 1.838 -5.034) 5.359 6.957 ( 0.000 2.313 -9.446) 9.725 6.969 ( 0.000 -3.157 -3.391) 4.633 7.067 ( 0.000 -5.714 -8.769) 10.467 7.630 ( 0.000 10.352 18.358) 21.075 7.810 ( 0.000 -8.781 20.299) 22.117 8.490 ( 0.000 16.228 -5.833) 17.244 8.764 ( 0.000 -12.728 -7.375) 14.710======================= Grid point 154 (57/80) =======================q-point: ( 0.12 0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.349 ( -1.469 3.005 2.221) 4.015 1.488 ( 2.328 8.628 11.197) 14.326 1.610 ( 7.572 5.774 3.298) 10.077 1.671 ( 1.314 -10.232 5.324) 11.609 1.837 ( -1.732 -3.432 -3.972) 5.528 2.018 ( 2.956 1.409 -2.276) 3.988 2.241 ( -3.792 11.189 5.509) 13.035 2.357 ( -8.384 5.711 0.860) 10.181 2.400 ( -5.724 -6.656 4.928) 10.067 2.714 ( 2.410 -0.103 2.099) 3.197 2.856 ( -7.246 -1.232 8.188) 11.003 2.956 ( 0.597 0.346 -14.186) 14.203 3.069 ( -8.763 5.510 -11.674) 15.602 3.350 ( -1.594 0.003 6.868) 7.051 3.907 ( -8.837 5.582 9.129) 13.878 4.089 ( -4.909 19.554 -8.871) 22.026 4.311 ( -4.125 -1.596 -6.054) 7.498 4.554 ( 2.133 -18.272 6.190) 19.410 4.849 ( 1.736 -2.617 0.157) 3.144 4.914 ( 4.184 0.361 3.677) 5.582 5.238 ( 11.103 -4.015 7.149) 13.803 5.391 ( -7.400 -3.710 -8.534) 11.890 5.479 ( 18.395 8.339 -15.704) 25.584 5.955 ( 12.945 -7.836 -6.358) 16.414 6.302 ( 1.280 -0.832 -0.834) 1.739 6.397 ( 0.518 -1.994 5.339) 5.723 6.652 ( 0.313 1.086 3.056) 3.258 6.727 ( 3.338 1.281 5.733) 6.757 6.831 ( -3.693 1.000 -7.558) 8.471 6.917 ( -2.503 -1.413 -5.063) 5.822 7.010 ( 3.394 0.675 -6.215) 7.113 7.116 ( 2.801 -5.408 -5.699) 8.341 7.578 ( -4.861 6.735 14.451) 16.668 7.751 ( -5.890 -6.042 19.614) 21.352 8.385 ( -10.221 15.069 -5.865) 19.129 8.661 ( -9.887 -12.545 -7.113) 17.485======================= Grid point 155 (58/80) =======================q-point: ( 0.25 0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.381 ( 4.303 2.842 2.911) 5.922 1.550 ( 3.667 7.421 5.144) 9.746 1.677 ( 0.668 -1.244 2.835) 3.167 1.748 ( 4.469 2.384 2.850) 5.812 1.828 ( -0.646 -0.251 5.756) 5.798 2.043 ( 0.751 -2.140 2.921) 3.698 2.132 ( -7.537 5.304 4.489) 10.251 2.233 ( -1.168 2.453 -2.877) 3.957 2.334 ( -1.246 -3.781 -2.033) 4.470 2.580 ( -16.016 0.180 6.079) 17.131 2.723 ( -1.636 -0.791 1.761) 2.530 2.914 ( -4.207 0.301 -16.253) 16.791 3.009 ( -0.725 3.989 -7.397) 8.436 3.241 ( -10.103 -2.980 1.186) 10.600 3.654 ( -9.968 -5.681 -2.071) 11.659 3.907 ( -12.217 -4.815 -16.131) 20.800 4.401 ( 8.896 11.597 7.399) 16.382 4.607 ( 2.500 -8.298 8.193) 11.926 4.920 ( 4.370 0.627 -0.874) 4.501 5.053 ( 7.896 2.324 7.033) 10.827 5.201 ( -4.763 3.008 -10.800) 12.181 5.544 ( 14.560 -7.562 10.832) 19.660 5.863 ( 16.749 10.191 -7.629) 21.038 6.039 ( -3.211 3.699 6.100) 7.824 6.396 ( -0.064 -1.283 2.440) 2.758 6.474 ( 13.568 -7.365 -6.964) 16.936 6.673 ( 0.965 3.220 2.743) 4.339 6.760 ( -2.405 -1.585 -5.399) 6.119 6.799 ( 3.404 3.938 5.726) 7.738 6.922 ( 3.272 1.653 -5.888) 6.936 7.075 ( 3.509 -1.868 -3.749) 5.464 7.160 ( 2.107 -6.986 -3.694) 8.179 7.460 ( -6.374 -0.816 4.603) 7.905 7.580 ( -10.790 -0.684 17.568) 20.629 8.106 ( -16.795 12.062 -6.002) 21.531 8.391 ( -16.426 -12.739 -6.919) 21.908======================= Grid point 156 (59/80) =======================q-point: ( 0.38 0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.481 ( 4.501 2.770 5.006) 7.279 1.622 ( -0.238 5.356 5.953) 8.011 1.673 ( 3.552 5.351 2.504) 6.894 1.812 ( 1.905 -0.510 -0.009) 1.972 1.833 ( 0.243 4.278 5.851) 7.252 1.998 ( -1.630 -3.340 8.642) 9.407 2.051 ( -2.496 4.421 -1.946) 5.437 2.245 ( -6.045 -11.283 4.005) 13.412 2.319 ( 2.575 -0.406 -7.710) 8.139 2.358 ( -1.299 -1.193 -4.463) 4.799 2.669 ( -3.350 -0.367 2.471) 4.179 2.799 ( -7.761 -3.754 -2.340) 8.934 2.981 ( -2.253 2.312 -6.297) 7.076 3.006 ( -9.208 -2.103 -9.479) 13.382 3.555 ( -1.374 -5.588 -11.099) 12.502 3.689 ( -8.720 -9.508 -18.472) 22.531 4.555 ( 5.817 5.972 9.542) 12.671 4.640 ( 0.718 -2.608 8.533) 8.951 4.991 ( 2.420 0.954 -2.409) 3.545 5.065 ( -2.812 -0.645 -4.197) 5.093 5.331 ( 13.381 11.445 7.140) 19.000 5.785 ( 3.271 -1.003 14.123) 14.531 5.935 ( -0.032 3.852 9.931) 10.652 6.099 ( 4.325 0.688 6.014) 7.440 6.431 ( 4.293 2.224 -6.324) 7.960 6.633 ( -2.892 2.028 -5.748) 6.746 6.709 ( 6.169 2.697 3.001) 7.371 6.768 ( 2.338 -2.320 2.469) 4.116 6.868 ( 4.241 8.330 5.272) 10.732 7.031 ( 7.592 6.754 -5.653) 11.628 7.158 ( 2.086 -4.471 -4.101) 6.416 7.263 ( 9.604 -8.991 -6.895) 14.853 7.314 ( -8.454 -2.171 6.741) 11.028 7.378 ( -6.126 -4.389 2.623) 7.979 7.753 ( -17.055 7.231 -5.812) 19.415 8.031 ( -18.987 -14.220 -7.536) 24.890======================= Grid point 157 (60/80) =======================q-point: (-0.50 0.43 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.560 ( -3.708 2.461 6.472) 7.855 1.560 ( 3.708 2.461 6.472) 7.855 1.777 ( -3.538 7.694 4.209) 9.457 1.777 ( 3.538 7.694 4.209) 9.457 1.908 ( -7.387 3.776 -0.855) 8.340 1.908 ( 7.387 3.776 -0.855) 8.340 2.101 ( -6.634 -11.545 4.676) 14.113 2.101 ( 6.634 -11.545 4.676) 14.113 2.376 ( -1.919 -1.554 -9.115) 9.444 2.376 ( 1.919 -1.554 -9.115) 9.444 2.650 ( -3.931 -3.480 5.243) 7.419 2.650 ( 3.931 -3.480 5.243) 7.419 2.939 ( -0.896 0.275 -10.449) 10.491 2.939 ( 0.896 0.275 -10.449) 10.491 3.571 ( -3.107 -7.310 -16.802) 18.585 3.571 ( 3.107 -7.310 -16.802) 18.585 4.630 ( -1.904 1.208 8.926) 9.207 4.630 ( 1.904 1.208 8.926) 9.207 5.025 ( -1.424 0.408 -3.630) 3.920 5.025 ( 1.424 0.408 -3.630) 3.920 5.611 ( -13.441 11.367 12.046) 21.330 5.611 ( 13.441 11.367 12.046) 21.330 6.069 ( -6.147 -4.661 12.835) 14.975 6.069 ( 6.147 -4.661 12.835) 14.975 6.542 ( -5.651 3.813 -8.675) 11.033 6.542 ( 5.651 3.813 -8.675) 11.033 6.775 ( -1.560 0.195 7.600) 7.761 6.775 ( 1.560 0.195 7.600) 7.761 7.018 ( -9.742 9.689 0.208) 13.742 7.018 ( 9.742 9.689 0.208) 13.742 7.221 ( -4.740 1.165 2.894) 5.675 7.221 ( 4.740 1.165 2.894) 5.675 7.357 ( -6.831 -2.097 -9.425) 11.827 7.357 ( 6.831 -2.097 -9.425) 11.827 7.669 ( -14.713 -14.552 -7.432) 21.988 7.669 ( 14.713 -14.552 -7.432) 21.988======================= Grid point 189 (61/80) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.183 ( 0.000 0.000 14.910) 14.910 1.332 ( 0.000 0.000 18.223) 18.223 1.420 ( 0.000 0.000 -6.309) 6.309 1.593 ( 0.000 0.000 0.920) 0.920 1.650 ( 0.000 0.000 -3.403) 3.403 1.745 ( 0.000 0.000 -21.990) 21.990 2.136 ( 0.000 0.000 -3.550) 3.550 2.199 ( 0.000 0.000 -9.203) 9.203 2.558 ( 0.000 0.000 4.816) 4.816 2.642 ( 0.000 0.000 4.344) 4.344 2.666 ( 0.000 0.000 -4.986) 4.986 2.693 ( 0.000 0.000 -0.293) 0.293 3.175 ( 0.000 0.000 37.431) 37.431 3.209 ( 0.000 0.000 2.672) 2.672 3.271 ( 0.000 0.000 -3.053) 3.053 3.729 ( 0.000 0.000 -4.666) 4.666 4.414 ( 0.000 0.000 -15.192) 15.192 4.435 ( 0.000 0.000 -7.305) 7.305 4.811 ( 0.000 0.000 2.282) 2.282 4.872 ( 0.000 0.000 -3.078) 3.078 5.534 ( 0.000 0.000 5.046) 5.046 5.564 ( 0.000 0.000 0.848) 0.848 6.231 ( 0.000 0.000 2.808) 2.808 6.253 ( 0.000 0.000 -3.819) 3.819 6.264 ( 0.000 0.000 3.847) 3.847 6.300 ( 0.000 0.000 -9.110) 9.110 6.463 ( 0.000 0.000 5.640) 5.640 6.674 ( 0.000 0.000 -9.919) 9.919 7.045 ( 0.000 0.000 7.781) 7.781 7.078 ( 0.000 0.000 2.662) 2.662 7.128 ( 0.000 0.000 -1.986) 1.986 7.174 ( 0.000 0.000 -1.992) 1.992 7.325 ( 0.000 0.000 2.552) 2.552 7.431 ( 0.000 0.000 -4.727) 4.727 8.573 ( 0.000 0.000 18.646) 18.646 8.926 ( 0.000 0.000 -15.021) 15.021======================= Grid point 190 (62/80) =======================q-point: ( 0.12 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.218 ( 2.762 0.000 10.943) 11.287 1.345 ( 0.521 0.000 17.246) 17.254 1.380 ( -2.304 0.000 -3.010) 3.790 1.617 ( 2.282 0.000 0.096) 2.284 1.630 ( -1.489 0.000 -1.216) 1.922 1.757 ( 1.086 0.000 -21.603) 21.630 2.082 ( -4.742 0.000 -1.448) 4.959 2.187 ( -0.536 0.000 -11.095) 11.108 2.592 ( -3.719 0.000 6.713) 7.674 2.639 ( 7.315 0.000 5.247) 9.002 2.735 ( 3.486 0.000 -0.208) 3.493 2.828 ( 14.324 0.000 -5.747) 15.434 3.035 ( -12.667 0.000 1.573) 12.764 3.051 ( -8.071 0.000 2.995) 8.609 3.474 ( 15.258 0.000 24.121) 28.542 3.904 ( 13.051 0.000 -2.482) 13.285 4.425 ( 1.368 0.000 -12.054) 12.131 4.473 ( 3.516 0.000 -6.867) 7.715 4.848 ( 3.216 0.000 2.560) 4.111 4.929 ( 5.183 0.000 -5.206) 7.346 5.414 ( -13.134 0.000 4.170) 13.780 5.460 ( -7.463 0.000 2.066) 7.744 6.042 ( -12.728 0.000 -0.544) 12.740 6.131 ( -5.733 0.000 -7.853) 9.723 6.364 ( 2.612 0.000 -1.539) 3.032 6.395 ( 4.194 0.000 -2.581) 4.925 6.569 ( 10.822 0.000 12.134) 16.259 6.782 ( 6.370 0.000 -5.559) 8.455 7.011 ( -3.223 0.000 6.852) 7.573 7.081 ( 0.544 0.000 2.747) 2.800 7.123 ( 1.474 0.000 -2.515) 2.915 7.143 ( -2.843 0.000 -2.918) 4.074 7.331 ( 0.772 0.000 -1.088) 1.334 7.379 ( -4.939 0.000 -3.011) 5.785 8.495 ( -7.536 0.000 17.557) 19.106 8.835 ( -8.567 0.000 -14.990) 17.266======================= Grid point 191 (63/80) =======================q-point: ( 0.25 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.268 ( 2.257 0.000 3.648) 4.289 1.300 ( -1.859 0.000 3.246) 3.741 1.431 ( 5.208 0.000 10.501) 11.722 1.593 ( -2.699 0.000 1.450) 3.064 1.656 ( 0.435 0.000 -1.407) 1.473 1.795 ( 3.061 0.000 -18.953) 19.199 1.988 ( -3.634 0.000 5.057) 6.227 2.213 ( 3.267 0.000 -15.484) 15.825 2.502 ( -4.566 0.000 7.968) 9.183 2.680 ( -8.542 0.000 -2.036) 8.781 2.757 ( -1.759 0.000 -0.065) 1.760 2.875 ( -9.174 0.000 -4.873) 10.388 2.995 ( 14.720 0.000 9.361) 17.445 3.210 ( 23.001 0.000 -9.950) 25.061 3.823 ( 18.542 0.000 23.788) 30.161 4.141 ( 8.721 0.000 5.499) 10.310 4.473 ( 3.307 0.000 -9.098) 9.681 4.549 ( 3.180 0.000 -5.843) 6.652 4.918 ( 3.261 0.000 4.484) 5.544 5.058 ( 4.464 0.000 -8.717) 9.794 5.117 ( -11.892 0.000 3.886) 12.511 5.232 ( -14.999 0.000 -4.218) 15.581 5.773 ( -13.902 0.000 6.850) 15.498 5.999 ( -7.924 0.000 -12.849) 15.096 6.412 ( 2.467 0.000 0.479) 2.513 6.459 ( 2.992 0.000 -3.260) 4.425 6.783 ( 7.184 0.000 9.411) 11.840 6.784 ( -5.319 0.000 4.678) 7.084 6.926 ( -4.614 0.000 6.504) 7.975 7.093 ( -1.360 0.000 -3.218) 3.494 7.124 ( 3.275 0.000 7.887) 8.540 7.223 ( 3.946 0.000 0.619) 3.994 7.266 ( -3.597 0.000 -0.718) 3.668 7.396 ( 8.743 0.000 -16.075) 18.299 8.293 ( -12.069 0.000 14.799) 19.096 8.609 ( -13.461 0.000 -15.290) 20.371======================= Grid point 192 (64/80) =======================q-point: ( 0.38 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.312 ( 3.126 0.000 0.780) 3.222 1.322 ( 3.475 0.000 -0.327) 3.490 1.513 ( -4.999 0.000 0.535) 5.028 1.518 ( -0.744 0.000 0.426) 0.858 1.650 ( 3.444 0.000 5.823) 6.765 1.891 ( 6.772 0.000 -14.896) 16.363 1.929 ( -3.913 0.000 11.778) 12.411 2.237 ( -4.560 0.000 -15.675) 16.325 2.453 ( 0.756 0.000 3.678) 3.755 2.534 ( -0.616 0.000 -2.781) 2.849 2.695 ( -8.652 0.000 -3.282) 9.253 2.714 ( -3.507 0.000 -8.569) 9.259 3.385 ( 22.085 0.000 16.791) 27.743 3.714 ( 26.558 0.000 -13.281) 29.693 4.156 ( -8.984 0.000 19.372) 21.354 4.179 ( 15.986 0.000 16.964) 23.309 4.562 ( -2.984 0.000 -6.445) 7.103 4.564 ( 5.920 0.000 -10.126) 11.729 4.804 ( -19.216 0.000 -0.857) 19.235 4.836 ( -9.866 0.000 -1.623) 9.999 5.064 ( 4.462 0.000 5.735) 7.267 5.275 ( 12.086 0.000 -13.539) 18.149 5.490 ( -14.121 0.000 13.346) 19.430 5.803 ( -11.721 0.000 -15.664) 19.564 6.467 ( 3.109 0.000 1.822) 3.603 6.527 ( 3.933 0.000 -3.327) 5.151 6.654 ( -6.526 0.000 5.161) 8.320 6.757 ( -6.716 0.000 -4.317) 7.984 6.913 ( 2.127 0.000 13.864) 14.026 7.065 ( -5.740 0.000 13.849) 14.991 7.097 ( 1.693 0.000 -3.330) 3.736 7.217 ( -2.703 0.000 -1.011) 2.885 7.420 ( 14.448 0.000 4.538) 15.144 7.671 ( 16.087 0.000 -18.480) 24.501 8.027 ( -14.269 0.000 11.567) 18.369 8.316 ( -15.444 0.000 -15.983) 22.226======================= Grid point 193 (65/80) =======================q-point: (-0.50 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( -5.051 0.000 -0.894) 5.129 1.409 ( 5.051 0.000 -0.894) 5.129 1.414 ( -6.440 0.000 -2.495) 6.906 1.414 ( 6.440 0.000 -2.495) 6.906 1.799 ( -8.400 0.000 11.480) 14.225 1.799 ( 8.400 0.000 11.480) 14.225 2.063 ( -9.935 0.000 -12.068) 15.631 2.063 ( 9.935 0.000 -12.068) 15.631 2.537 ( -6.787 0.000 0.135) 6.789 2.537 ( 6.787 0.000 0.135) 6.789 2.617 ( -5.813 0.000 -9.270) 10.942 2.617 ( 5.813 0.000 -9.270) 10.942 3.829 ( -21.120 0.000 20.565) 29.478 3.829 ( 21.120 0.000 20.565) 29.478 4.228 ( -21.885 0.000 -15.340) 26.725 4.228 ( 21.885 0.000 -15.340) 26.725 4.501 ( -8.534 0.000 10.639) 13.639 4.501 ( 8.534 0.000 10.639) 13.639 4.689 ( -6.226 0.000 -6.157) 8.756 4.689 ( 6.226 0.000 -6.157) 8.756 5.230 ( -11.202 0.000 12.787) 17.000 5.230 ( 11.202 0.000 12.787) 17.000 5.541 ( -13.900 0.000 -16.090) 21.262 5.541 ( 13.900 0.000 -16.090) 21.262 6.542 ( -4.556 0.000 3.392) 5.681 6.542 ( 4.556 0.000 3.392) 5.681 6.624 ( -5.909 0.000 -3.954) 7.110 6.624 ( 5.909 0.000 -3.954) 7.110 6.969 ( -3.703 0.000 13.928) 14.412 6.969 ( 3.703 0.000 13.928) 14.412 7.151 ( -3.370 0.000 -3.128) 4.598 7.151 ( 3.370 0.000 -3.128) 4.598 7.728 ( -15.535 0.000 8.565) 17.740 7.728 ( 15.535 0.000 8.565) 17.740 7.998 ( -16.298 0.000 -17.026) 23.569 7.998 ( 16.298 0.000 -17.026) 23.569======================= Grid point 198 (66/80) =======================q-point: ( 0.00 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 0.000 12.232 12.930) 17.799 1.381 ( 0.000 4.613 15.744) 16.406 1.469 ( 0.000 3.191 -0.351) 3.211 1.700 ( 0.000 7.010 -2.457) 7.429 1.710 ( 0.000 11.479 -4.005) 12.157 1.736 ( 0.000 -0.847 -18.157) 18.177 2.076 ( 0.000 -4.102 2.716) 4.920 2.259 ( 0.000 4.489 -14.727) 15.396 2.497 ( 0.000 -5.103 8.565) 9.970 2.663 ( 0.000 -0.270 -7.207) 7.212 2.689 ( 0.000 4.393 5.750) 7.236 2.763 ( 0.000 4.844 -0.711) 4.896 3.245 ( 0.000 3.111 1.523) 3.464 3.302 ( 0.000 5.604 -3.933) 6.846 3.320 ( 0.000 13.999 31.758) 34.706 3.757 ( 0.000 2.755 1.347) 3.066 4.386 ( 0.000 -3.277 -10.112) 10.629 4.408 ( 0.000 -1.214 -16.430) 16.474 4.817 ( 0.000 0.708 3.230) 3.307 4.895 ( 0.000 2.401 -3.736) 4.441 5.475 ( 0.000 -3.877 7.619) 8.549 5.619 ( 0.000 1.814 -4.971) 5.292 5.919 ( 0.000 -23.671 10.704) 25.979 6.128 ( 0.000 -17.942 -9.055) 20.098 6.250 ( 0.000 1.600 0.689) 1.742 6.379 ( 0.000 6.548 -9.811) 11.796 6.506 ( 0.000 2.707 7.079) 7.579 6.667 ( 0.000 0.017 -6.781) 6.781 6.986 ( 0.000 -4.593 6.345) 7.833 7.026 ( 0.000 -4.981 3.701) 6.205 7.098 ( 0.000 -3.352 -3.048) 4.531 7.114 ( 0.000 -4.761 -5.553) 7.315 7.461 ( 0.000 13.379 10.747) 17.161 7.661 ( 0.000 17.705 -7.862) 19.372 8.520 ( 0.000 -5.377 18.656) 19.416 8.870 ( 0.000 -5.534 -14.809) 15.810======================= Grid point 199 (67/80) =======================q-point: ( 0.12 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.324 ( 0.399 9.340 10.766) 14.258 1.385 ( 0.623 2.547 9.977) 10.315 1.446 ( -1.996 6.820 3.398) 7.877 1.698 ( -0.175 7.232 -0.121) 7.235 1.710 ( 0.819 8.954 -5.600) 10.592 1.769 ( 1.384 2.554 -14.114) 14.410 2.058 ( -1.359 -2.298 1.491) 3.058 2.224 ( -2.642 3.463 -13.318) 14.013 2.536 ( 3.360 -6.755 6.453) 9.927 2.624 ( -2.316 -1.016 -0.278) 2.544 2.679 ( 0.973 -0.030 8.895) 8.948 2.876 ( 7.809 1.094 -4.132) 8.902 3.041 ( -11.215 0.478 1.956) 11.394 3.122 ( -10.512 7.190 -7.596) 14.829 3.625 ( 18.738 14.695 24.427) 34.113 3.948 ( 13.180 3.039 5.676) 14.669 4.410 ( 2.258 -3.998 -9.727) 10.756 4.424 ( 1.677 -0.705 -15.435) 15.542 4.847 ( 2.628 0.069 3.604) 4.461 4.949 ( 5.084 2.247 -6.120) 8.267 5.324 ( -12.235 -7.477 7.202) 16.046 5.468 ( -12.060 -3.066 -5.130) 13.460 6.026 ( -1.245 -8.713 2.509) 9.152 6.042 ( 0.579 -4.038 3.155) 5.158 6.326 ( 3.606 -1.806 -3.629) 5.425 6.385 ( 2.116 1.050 -8.116) 8.453 6.559 ( 4.872 -0.439 8.472) 9.783 6.743 ( 6.632 -3.132 -6.954) 10.107 6.918 ( -3.893 -5.956 4.592) 8.468 6.971 ( -4.451 -5.740 -0.192) 7.266 7.139 ( 3.562 -2.281 -0.005) 4.229 7.168 ( 2.889 -1.007 -2.664) 4.057 7.433 ( -2.536 11.873 8.179) 14.639 7.600 ( -5.756 16.639 -6.857) 18.895 8.438 ( -7.809 -5.619 17.528) 19.995 8.777 ( -8.892 -5.834 -14.754) 18.187======================= Grid point 200 (68/80) =======================q-point: ( 0.25 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 0.520 7.283 5.753) 9.295 1.395 ( -0.432 6.224 -1.733) 6.475 1.445 ( 3.766 3.441 12.844) 13.820 1.674 ( -2.856 7.931 1.014) 8.490 1.731 ( -0.655 7.705 -1.587) 7.894 1.775 ( 1.315 -0.687 -11.248) 11.345 2.039 ( -0.676 3.531 -0.969) 3.724 2.203 ( 1.057 -0.230 -12.933) 12.978 2.521 ( -3.461 0.801 4.856) 6.017 2.623 ( -2.272 -5.764 1.068) 6.287 2.708 ( -2.423 -4.228 6.918) 8.462 2.872 ( -0.164 -3.653 1.316) 3.887 2.906 ( -2.427 -2.484 0.052) 3.473 3.160 ( 14.616 -4.075 -16.908) 22.718 4.012 ( 18.195 15.172 22.429) 32.624 4.117 ( 1.274 -6.841 14.529) 16.109 4.429 ( -0.963 -11.358 -6.680) 13.212 4.523 ( 8.373 9.131 -15.674) 19.979 4.904 ( 2.674 -1.015 5.299) 6.021 5.045 ( -4.995 -2.627 -3.982) 6.907 5.126 ( 3.011 2.534 -3.117) 5.020 5.202 ( -12.311 -3.199 -5.379) 13.810 5.857 ( -10.526 8.718 9.605) 16.705 6.070 ( -3.410 5.294 -8.183) 10.325 6.385 ( 3.491 -2.143 0.633) 4.145 6.460 ( 4.109 -0.248 -5.149) 6.593 6.647 ( 1.618 -6.647 10.384) 12.435 6.820 ( -1.101 -1.756 -3.008) 3.653 6.905 ( -0.221 -3.292 3.387) 4.729 6.925 ( 4.535 -7.083 1.771) 8.594 7.208 ( 2.995 -0.476 0.446) 3.066 7.231 ( 3.374 -1.457 -2.030) 4.198 7.360 ( -4.870 10.983 4.411) 12.798 7.491 ( -1.629 8.973 -8.784) 12.662 8.229 ( -12.487 -6.337 14.588) 20.221 8.540 ( -14.070 -6.814 -14.929) 21.617======================= Grid point 201 (69/80) =======================q-point: ( 0.38 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( 2.668 6.191 3.526) 7.608 1.414 ( 2.590 7.912 -2.025) 8.568 1.526 ( 0.554 1.534 4.463) 4.752 1.591 ( -4.567 6.946 -0.615) 8.335 1.694 ( 1.127 4.312 4.004) 5.991 1.851 ( 4.384 -0.765 -2.454) 5.082 2.008 ( -2.441 5.059 -2.825) 6.288 2.207 ( -3.469 -2.655 -13.086) 13.796 2.476 ( -1.496 1.914 3.675) 4.405 2.530 ( 0.907 -0.678 -2.694) 2.922 2.652 ( -4.649 -3.235 -1.890) 5.971 2.738 ( -6.108 1.144 -8.638) 10.641 3.169 ( 18.393 -17.295 16.423) 30.119 3.517 ( 19.828 -16.267 -15.148) 29.787 3.947 ( -14.799 -20.299 16.564) 30.091 4.247 ( -6.059 -13.555 -4.737) 15.585 4.438 ( 9.698 7.718 10.796) 16.436 4.699 ( 7.619 11.505 -8.174) 16.039 4.841 ( -9.304 3.119 3.848) 10.540 4.919 ( -3.367 2.744 -2.041) 4.799 5.111 ( 5.506 5.045 6.898) 10.166 5.353 ( 14.380 8.838 -14.849) 22.481 5.611 ( -13.852 12.135 14.111) 23.200 5.924 ( -10.714 11.611 -14.471) 21.425 6.458 ( 3.601 -1.028 3.089) 4.855 6.543 ( 4.368 1.647 -4.446) 6.447 6.611 ( -3.713 -3.604 7.406) 9.034 6.748 ( -5.001 -0.741 -4.995) 7.107 6.946 ( 1.952 2.097 10.872) 11.243 7.006 ( 2.861 -3.695 7.162) 8.551 7.173 ( -5.244 4.695 1.103) 7.125 7.224 ( -2.002 0.611 -0.914) 2.284 7.415 ( 9.991 -0.035 4.165) 10.824 7.617 ( 12.442 -5.356 -15.248) 20.396 7.958 ( -14.177 -6.924 10.788) 19.113 8.236 ( -15.909 -8.064 -15.393) 23.560======================= Grid point 202 (70/80) =======================q-point: (-0.50 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.444 ( -4.996 4.849 1.713) 7.170 1.444 ( 4.996 4.849 1.713) 7.170 1.495 ( -4.602 6.839 -2.945) 8.753 1.495 ( 4.602 6.839 -2.945) 8.753 1.814 ( -7.392 1.548 10.056) 12.577 1.814 ( 7.392 1.548 10.056) 12.577 2.065 ( -7.998 0.335 -12.456) 14.806 2.065 ( 7.998 0.335 -12.456) 14.806 2.527 ( -5.347 -1.107 1.235) 5.598 2.527 ( 5.347 -1.107 1.235) 5.598 2.627 ( -5.378 0.849 -9.171) 10.665 2.627 ( 5.378 0.849 -9.171) 10.665 3.563 ( -19.667 -21.901 19.192) 35.139 3.563 ( 19.667 -21.901 19.192) 35.139 3.944 ( -19.275 -22.940 -16.342) 34.130 3.944 ( 19.275 -22.940 -16.342) 34.130 4.653 ( -9.128 10.403 11.457) 17.967 4.653 ( 9.128 10.403 11.457) 17.967 4.835 ( -4.869 7.818 -6.442) 11.240 4.835 ( 4.869 7.818 -6.442) 11.240 5.323 ( -13.831 10.557 14.443) 22.613 5.323 ( 13.831 10.557 14.443) 22.613 5.659 ( -15.119 12.296 -16.431) 25.490 5.659 ( 15.119 12.296 -16.431) 25.490 6.532 ( -3.894 -1.015 4.948) 6.378 6.532 ( 3.894 -1.015 4.948) 6.378 6.640 ( -5.334 1.623 -4.991) 7.483 6.640 ( 5.334 1.623 -4.991) 7.483 6.989 ( -2.751 1.814 13.117) 13.525 6.989 ( 2.751 1.814 13.117) 13.525 7.166 ( -2.970 1.415 -3.142) 4.549 7.166 ( 2.970 1.415 -3.142) 4.549 7.666 ( -13.862 -6.292 7.808) 17.109 7.666 ( 13.862 -6.292 7.808) 17.109 7.917 ( -15.643 -8.277 -15.958) 23.830 7.917 ( 15.643 -8.277 -15.958) 23.830======================= Grid point 207 (71/80) =======================q-point: ( 0.00 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.477 ( 0.000 4.759 10.714) 11.723 1.502 ( 0.000 3.403 5.918) 6.826 1.549 ( 0.000 7.261 4.034) 8.306 1.719 ( 0.000 -0.888 -11.841) 11.874 1.858 ( 0.000 9.312 4.328) 10.269 2.010 ( 0.000 -2.705 11.082) 11.407 2.022 ( 0.000 18.055 -6.452) 19.173 2.348 ( 0.000 4.525 -20.249) 20.749 2.424 ( 0.000 -1.023 9.461) 9.516 2.655 ( 0.000 -0.675 -11.949) 11.968 2.748 ( 0.000 -0.323 5.034) 5.044 2.797 ( 0.000 -1.368 0.820) 1.595 3.327 ( 0.000 7.080 7.382) 10.228 3.540 ( 0.000 17.898 -11.591) 21.324 3.634 ( 0.000 14.786 25.639) 29.597 3.830 ( 0.000 7.367 12.123) 14.186 4.309 ( 0.000 -4.584 -9.158) 10.241 4.441 ( 0.000 6.088 -24.855) 25.589 4.841 ( 0.000 1.914 5.740) 6.050 4.957 ( 0.000 3.468 -5.142) 6.203 5.374 ( 0.000 -7.221 8.779) 11.368 5.419 ( 0.000 -27.532 13.530) 30.677 5.578 ( 0.000 -6.272 -10.252) 12.018 5.708 ( 0.000 -24.036 -13.680) 27.656 6.330 ( 0.000 6.412 7.242) 9.672 6.520 ( 0.000 7.996 -9.536) 12.445 6.540 ( 0.000 1.073 7.120) 7.200 6.686 ( 0.000 2.010 -5.257) 5.628 6.887 ( 0.000 -5.784 4.948) 7.612 6.915 ( 0.000 -6.032 3.758) 7.107 7.003 ( 0.000 -6.267 -4.206) 7.548 7.015 ( 0.000 -5.746 -6.628) 8.772 7.740 ( 0.000 14.921 14.526) 20.824 8.002 ( 0.000 17.439 -10.158) 20.182 8.387 ( 0.000 -8.309 18.581) 20.354 8.732 ( 0.000 -8.730 -14.366) 16.811======================= Grid point 208 (72/80) =======================q-point: ( 0.12 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( -1.861 1.437 7.017) 7.401 1.493 ( -2.040 5.268 0.807) 5.707 1.597 ( 2.878 8.762 8.289) 12.400 1.781 ( 3.670 1.945 -6.491) 7.706 1.875 ( 1.037 9.446 2.603) 9.853 1.985 ( -2.202 8.933 -0.466) 9.212 2.031 ( 1.199 6.081 4.589) 7.712 2.276 ( -4.381 1.134 -10.160) 11.123 2.450 ( 0.172 -0.656 0.057) 0.680 2.565 ( -4.256 -3.004 -4.536) 6.907 2.744 ( -2.588 2.933 6.380) 7.484 2.846 ( 4.001 -3.619 -3.633) 6.505 3.071 ( -15.678 4.458 6.976) 17.730 3.313 ( -14.012 12.688 -13.678) 23.333 3.881 ( 7.984 -1.580 17.131) 18.966 3.999 ( 13.343 12.280 15.007) 23.538 4.280 ( -2.446 -6.740 -6.216) 9.490 4.545 ( 10.051 11.817 -21.204) 26.273 4.858 ( 1.475 1.431 6.628) 6.939 5.010 ( 4.033 2.531 -8.121) 9.414 5.145 ( -7.404 -9.082 6.916) 13.606 5.316 ( -13.790 -11.732 -9.356) 20.380 5.728 ( 16.803 -16.578 12.225) 26.582 5.973 ( 13.349 -9.844 -9.141) 18.939 6.310 ( -0.649 3.576 4.820) 6.037 6.491 ( -2.531 7.347 -9.696) 12.426 6.559 ( 1.245 0.503 7.481) 7.601 6.721 ( 3.014 1.157 -6.285) 7.066 6.817 ( -2.854 -4.770 3.334) 6.482 6.870 ( -4.063 -4.835 -1.157) 6.420 7.052 ( 5.547 -6.208 0.861) 8.370 7.111 ( 4.799 -4.806 -3.952) 7.858 7.683 ( -5.491 13.076 12.742) 19.065 7.915 ( -8.399 15.910 -8.598) 19.940 8.303 ( -8.056 -8.052 17.088) 20.536 8.634 ( -9.482 -8.857 -14.120) 19.176======================= Grid point 209 (73/80) =======================q-point: ( 0.25 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.429 ( 3.694 0.836 4.518) 5.896 1.480 ( 0.821 5.248 -0.100) 5.313 1.628 ( 0.496 12.515 8.849) 15.335 1.792 ( -2.350 3.689 -1.641) 4.672 1.867 ( -2.443 10.177 2.291) 10.713 1.933 ( -2.187 12.339 -4.239) 13.229 2.070 ( 1.767 0.814 0.918) 2.151 2.223 ( -1.323 0.599 -9.941) 10.046 2.427 ( -0.518 -7.766 5.823) 9.720 2.538 ( 0.872 -4.740 -5.640) 7.419 2.680 ( -6.235 3.514 14.873) 16.506 2.813 ( -4.197 -1.577 2.241) 5.012 2.884 ( -4.195 -1.516 -4.067) 6.036 3.127 ( -1.571 2.113 -23.446) 23.593 3.810 ( -11.527 -20.124 13.547) 26.858 4.075 ( -9.020 -18.591 -7.966) 22.146 4.420 ( 15.482 16.218 18.489) 29.061 4.750 ( 7.632 8.971 -8.728) 14.659 4.900 ( 2.575 1.879 4.058) 5.160 4.969 ( -4.479 -3.970 -1.311) 6.127 5.138 ( -1.347 -1.009 -0.295) 1.709 5.266 ( 14.773 12.199 -12.976) 23.140 6.016 ( 5.579 -0.611 11.392) 12.700 6.095 ( 3.844 2.003 6.696) 7.977 6.388 ( 4.633 -0.376 -7.114) 8.498 6.446 ( 1.480 1.735 -9.482) 9.752 6.566 ( -0.646 -2.202 8.273) 8.585 6.763 ( -0.267 -2.938 -8.561) 9.056 6.814 ( 2.731 -3.136 2.585) 4.896 6.853 ( 4.181 -1.876 0.626) 4.625 7.158 ( 4.725 -4.636 1.067) 6.705 7.191 ( 3.343 -3.267 -2.016) 5.091 7.541 ( -7.854 7.542 7.376) 13.152 7.691 ( -12.799 11.120 -4.809) 17.624 8.083 ( -13.331 -8.009 13.407) 20.533 8.377 ( -15.469 -9.631 -13.722) 22.811======================= Grid point 210 (74/80) =======================q-point: ( 0.38 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.512 ( 3.319 6.189 3.610) 7.896 1.535 ( 4.474 4.830 0.340) 6.593 1.634 ( 0.254 11.046 6.032) 12.589 1.726 ( -3.664 5.544 0.020) 6.645 1.802 ( -2.159 8.138 4.082) 9.356 1.917 ( 0.136 7.596 -1.041) 7.668 2.076 ( -1.921 1.132 -7.203) 7.540 2.169 ( -3.570 -0.297 -10.405) 11.004 2.453 ( 0.742 -6.851 6.920) 9.766 2.526 ( -1.929 1.078 3.167) 3.862 2.578 ( 0.066 -4.442 -2.205) 4.959 2.757 ( -6.559 1.118 -8.621) 10.890 2.884 ( 9.286 -10.125 10.807) 17.480 3.233 ( 9.745 -11.900 -18.805) 24.294 3.504 ( -17.204 -24.433 13.733) 32.887 3.817 ( -15.408 -25.040 -13.178) 32.219 4.666 ( 8.384 9.175 13.134) 18.082 4.822 ( 0.021 0.644 4.245) 4.294 4.896 ( -0.437 3.093 -5.756) 6.549 4.940 ( -0.342 0.150 -3.376) 3.396 5.290 ( 14.497 14.765 13.106) 24.494 5.617 ( 18.624 18.076 -16.194) 30.592 5.890 ( -11.230 15.420 14.794) 24.140 6.169 ( -4.574 11.589 -8.143) 14.884 6.420 ( 4.346 -2.918 4.609) 6.975 6.543 ( -1.354 -3.164 9.029) 9.663 6.578 ( 6.186 1.475 -7.300) 9.681 6.743 ( -1.662 0.714 -7.702) 7.911 6.915 ( 6.867 -4.147 5.671) 9.824 6.967 ( 4.935 -1.269 3.342) 6.094 7.226 ( 0.970 -0.983 -0.681) 1.540 7.231 ( -1.251 0.762 -1.460) 2.068 7.420 ( -2.052 -1.626 2.163) 3.396 7.508 ( -0.781 -3.145 -4.315) 5.396 7.796 ( -14.571 -9.037 8.695) 19.224 8.042 ( -17.380 -11.274 -13.406) 24.675======================= Grid point 211 (75/80) =======================q-point: (-0.50 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.574 ( -1.874 7.730 4.776) 9.278 1.574 ( 1.874 7.730 4.776) 9.278 1.647 ( -3.174 8.703 -1.924) 9.461 1.647 ( 3.174 8.703 -1.924) 9.461 1.859 ( -5.960 3.273 7.285) 9.965 1.859 ( 5.960 3.273 7.285) 9.965 2.084 ( -4.062 1.947 -12.612) 13.392 2.084 ( 4.062 1.946 -12.612) 13.392 2.483 ( -3.013 -4.176 5.304) 7.392 2.483 ( 3.013 -4.176 5.304) 7.392 2.640 ( -5.157 0.340 -9.520) 10.833 2.640 ( 5.157 0.340 -9.520) 10.833 3.146 ( -15.857 -19.977 16.063) 30.142 3.146 ( 15.857 -19.977 16.063) 30.142 3.503 ( -14.869 -21.775 -17.176) 31.468 3.503 ( 14.869 -21.775 -17.176) 31.468 4.779 ( -3.691 3.162 8.459) 9.756 4.779 ( 3.691 3.162 8.459) 9.756 4.918 ( -1.599 1.860 -5.205) 5.754 4.918 ( 1.599 1.860 -5.205) 5.754 5.612 ( -15.952 18.227 16.583) 29.355 5.612 ( 15.952 18.227 16.583) 29.355 5.961 ( -14.696 17.695 -15.017) 27.470 5.961 ( 14.696 17.695 -15.017) 27.470 6.501 ( -2.995 -2.411 8.432) 9.267 6.501 ( 2.995 -2.411 8.432) 9.267 6.683 ( -4.345 3.014 -7.811) 9.433 6.683 ( 4.345 3.014 -7.811) 9.433 7.015 ( -1.093 0.203 11.030) 11.086 7.015 ( 1.093 0.203 11.030) 11.086 7.194 ( -1.457 1.004 -4.663) 4.988 7.194 ( 1.457 1.004 -4.663) 4.988 7.511 ( -9.376 -9.194 6.568) 14.682 7.511 ( 9.376 -9.194 6.568) 14.682 7.712 ( -14.021 -12.057 -12.415) 22.273 7.712 ( 14.021 -12.057 -12.415) 22.273======================= Grid point 216 (76/80) =======================q-point: ( 0.00 0.43 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.539 ( 0.000 1.589 6.995) 7.173 1.540 ( 0.000 1.178 5.884) 6.001 1.656 ( 0.000 3.766 -2.540) 4.542 1.700 ( 0.000 -1.280 -7.401) 7.511 1.966 ( 0.000 1.744 15.744) 15.841 1.978 ( 0.000 -0.707 17.282) 17.296 2.317 ( 0.000 11.522 -10.153) 15.357 2.410 ( 0.000 0.970 -20.354) 20.377 2.502 ( 0.000 8.487 3.469) 9.168 2.647 ( 0.000 0.803 -11.487) 11.515 2.663 ( 0.000 -7.371 2.837) 7.898 2.723 ( 0.000 -5.939 -1.953) 6.252 3.506 ( 0.000 10.522 17.019) 20.009 3.673 ( 0.000 -5.964 22.761) 23.530 3.891 ( 0.000 17.059 -18.151) 24.909 4.100 ( 0.000 1.946 -13.111) 13.254 4.288 ( 0.000 15.636 12.432) 19.976 4.656 ( 0.000 15.407 -18.502) 24.078 4.770 ( 0.000 -24.491 12.162) 27.345 4.882 ( 0.000 -4.563 0.638) 4.607 5.121 ( 0.000 -0.339 3.149) 3.167 5.210 ( 0.000 -8.993 8.233) 12.193 5.340 ( 0.000 -8.660 -15.635) 17.873 5.414 ( 0.000 -9.582 -10.994) 14.584 6.461 ( 0.000 6.479 9.869) 11.805 6.541 ( 0.000 -1.616 9.197) 9.338 6.663 ( 0.000 6.584 -7.183) 9.744 6.736 ( 0.000 2.044 -8.657) 8.895 6.783 ( 0.000 -3.583 5.416) 6.494 6.824 ( 0.000 -3.493 0.345) 3.510 6.890 ( 0.000 -4.253 -4.048) 5.871 6.907 ( 0.000 -4.942 -6.462) 8.136 8.001 ( 0.000 12.510 16.646) 20.823 8.213 ( 0.000 -10.074 17.994) 20.622 8.304 ( 0.000 14.360 -12.004) 18.717 8.544 ( 0.000 -11.223 -13.483) 17.542======================= Grid point 217 (77/80) =======================q-point: ( 0.12 0.43 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( -2.713 0.495 5.324) 5.996 1.553 ( -3.759 1.492 -5.702) 6.991 1.722 ( 8.656 3.454 6.312) 11.255 1.813 ( 4.491 1.186 5.073) 6.878 1.961 ( 1.807 0.788 5.911) 6.231 2.010 ( 1.813 0.287 15.825) 15.931 2.277 ( -4.100 9.317 -8.344) 13.162 2.311 ( -7.124 2.951 -9.512) 12.245 2.463 ( -5.800 -0.657 0.772) 5.888 2.553 ( -4.024 2.595 -10.607) 11.637 2.730 ( 1.187 -3.295 -0.235) 3.510 2.767 ( 4.807 -3.583 -6.765) 9.039 3.233 ( -19.389 9.963 17.625) 28.032 3.568 ( -13.526 9.821 -0.213) 16.716 3.735 ( -12.051 -4.414 -3.850) 13.399 3.977 ( -12.500 -13.147 -11.926) 21.710 4.441 ( 12.970 18.458 17.974) 28.844 4.715 ( 4.059 -0.487 1.638) 4.404 4.837 ( 3.371 -8.597 0.469) 9.246 4.960 ( 6.021 5.015 -3.729) 8.678 5.111 ( -2.320 -5.521 -5.629) 8.219 5.211 ( 8.319 8.101 -9.657) 15.103 5.454 ( 17.031 -10.842 10.946) 22.966 5.725 ( 19.268 -12.548 -13.902) 26.870 6.405 ( -3.811 3.976 9.024) 10.572 6.561 ( -0.091 0.532 8.452) 8.469 6.617 ( -3.418 3.738 -8.676) 10.046 6.739 ( 0.386 -1.253 -0.042) 1.312 6.775 ( -1.367 0.415 -5.260) 5.450 6.821 ( 1.851 2.262 -0.365) 2.946 6.925 ( 5.472 -6.682 0.850) 8.678 7.008 ( 5.436 -4.712 -4.926) 8.719 7.898 ( -9.842 8.833 15.480) 20.360 8.134 ( -8.191 -3.217 13.761) 16.334 8.202 ( -9.505 7.945 -8.651) 15.110 8.456 ( -8.681 -9.361 -12.519) 17.881======================= Grid point 218 (78/80) =======================q-point: ( 0.25 0.43 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 197Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.441 ( 3.896 0.358 3.556) 5.287 1.531 ( 1.665 0.992 -4.643) 5.031 1.838 ( 1.858 4.672 10.415) 11.566 1.865 ( 2.195 6.333 8.599) 10.902 2.009 ( -0.841 4.228 3.167) 5.349 2.060 ( 3.881 -1.195 1.756) 4.424 2.155 ( -5.789 2.743 -3.446) 7.274 2.196 ( -4.349 2.658 -1.656) 5.359 2.326 ( -6.176 -3.623 1.664) 7.351 2.492 ( -1.401 0.246 -16.095) 16.158 2.738 ( -1.225 -0.285 4.734) 4.898 2.822 ( -8.379 2.033 3.652) 9.363 2.883 ( -5.293 3.410 3.710) 7.308 3.264 ( -14.016 11.579 -19.110) 26.376 3.438 ( -16.838 -15.557 7.830) 24.225 3.682 ( -15.421 -19.581 -10.792) 27.161 4.664 ( 7.688 8.021 14.611) 18.355 4.781 ( 2.548 -1.930 6.716) 7.438 4.896 ( 2.584 -2.067 -2.288) 4.023 4.963 ( -2.798 0.515 -11.130) 11.488 5.244 ( 15.229 9.813 11.810) 21.627 5.553 ( 20.366 14.414 -16.222) 29.760 5.827 ( 19.069 -11.215 13.745) 26.045 6.102 ( 15.180 -6.753 -7.576) 18.260 6.351 ( 0.726 1.002 3.009) 3.253 6.526 ( -3.194 2.386 -4.950) 6.356 6.544 ( -3.098 -0.346 3.776) 4.897 6.738 ( -0.153 -0.142 -9.524) 9.526 6.796 ( 3.537 1.103 5.269) 6.441 6.892 ( 4.015 5.714 -2.257) 7.339 7.041 ( 6.009 -7.191 2.355) 9.662 7.106 ( 4.252 -4.528 -2.640) 6.749 7.637 ( -15.243 2.561 11.840) 19.470 7.877 ( -16.620 7.560 -3.246) 18.545 7.965 ( -13.712 -3.952 6.448) 15.659 8.211 ( -15.294 -6.598 -10.553) 19.718======================= Grid point 219 (79/80) =======================q-point: ( 0.38 0.43 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 196Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( 6.032 0.735 3.133) 6.837 1.624 ( 7.608 1.962 -3.371) 8.549 1.821 ( -5.638 6.249 7.307) 11.146 1.862 ( -0.757 7.122 4.294) 8.351 1.956 ( -1.760 7.418 5.752) 9.551 2.039 ( -6.058 1.887 1.824) 6.602 2.102 ( 0.887 3.232 -6.068) 6.932 2.163 ( -1.568 -2.205 -6.656) 7.185 2.284 ( 2.828 -7.178 7.096) 10.482 2.502 ( -3.394 -0.662 0.666) 3.522 2.539 ( -4.415 -1.413 1.024) 4.747 2.750 ( -1.255 -1.366 2.944) 3.480 2.843 ( -4.409 3.186 -4.923) 7.337 3.103 ( -7.063 -6.836 -2.762) 10.210 3.112 ( -8.149 -8.503 -8.622) 14.597 3.395 ( -12.680 -16.738 -13.671) 25.056 4.764 ( 3.186 2.206 9.157) 9.943 4.813 ( 0.596 -0.658 7.176) 7.231 4.926 ( 0.314 0.648 -5.143) 5.193 4.937 ( 0.112 -0.398 -5.907) 5.922 5.596 ( 18.273 13.498 16.594) 28.133 5.948 ( 17.995 13.581 -14.141) 26.613 6.098 ( -0.762 2.490 13.952) 14.193 6.220 ( 8.081 -2.236 12.323) 14.905 6.433 ( -3.748 3.046 -10.131) 11.223 6.497 ( -1.965 -1.649 10.405) 10.717 6.570 ( 12.986 -2.384 -12.130) 17.929 6.772 ( 2.883 1.162 -14.867) 15.189 6.871 ( 4.306 0.251 6.229) 7.577 6.974 ( 4.303 4.157 -1.729) 6.228 7.167 ( 6.429 -5.600 2.114) 8.784 7.176 ( 1.915 -5.422 -0.122) 5.751 7.344 ( -11.524 -2.366 5.800) 13.117 7.540 ( -14.327 3.129 -7.799) 16.610 7.664 ( -15.757 -4.341 9.040) 18.677 7.868 ( -18.238 -5.591 -8.545) 20.902======================= Grid point 220 (80/80) =======================q-point: (-0.50 0.43 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.678 ( -6.851 2.608 5.473) 9.148 1.678 ( 6.851 2.608 5.473) 9.148 1.796 ( -7.314 5.049 -5.169) 10.282 1.796 ( 7.314 5.049 -5.169) 10.282 1.945 ( -1.763 5.854 8.452) 10.431 1.945 ( 1.763 5.854 8.452) 10.431 2.132 ( -1.702 1.599 -7.845) 8.185 2.132 ( 1.702 1.599 -7.845) 8.185 2.363 ( -4.815 -6.551 11.443) 14.037 2.363 ( 4.815 -6.551 11.443) 14.037 2.636 ( -7.327 -0.673 -12.376) 14.398 2.636 ( 7.327 -0.673 -12.376) 14.398 2.877 ( -7.436 -7.438 10.860) 15.118 2.877 ( 7.436 -7.438 10.860) 15.118 3.192 ( -7.464 -9.323 -17.878) 21.500 3.192 ( 7.464 -9.323 -17.878) 21.500 4.807 ( -1.199 0.432 7.335) 7.445 4.807 ( 1.199 0.432 7.335) 7.445 4.934 ( -0.466 0.242 -5.065) 5.092 4.934 ( 0.466 0.242 -5.065) 5.092 5.923 ( -13.418 11.666 16.698) 24.391 5.923 ( 13.418 11.666 16.698) 24.391 6.235 ( -9.580 8.540 -9.082) 15.722 6.235 ( 9.580 8.540 -9.082) 15.722 6.441 ( -4.060 -3.203 11.083) 12.230 6.441 ( 4.060 -3.203 11.083) 12.230 6.760 ( -5.294 4.540 -14.066) 15.700 6.760 ( 5.294 4.540 -14.066) 15.700 6.998 ( -6.164 -0.871 6.407) 8.933 6.998 ( 6.164 -0.871 6.407) 8.933 7.158 ( -4.777 -5.349 -8.305) 10.973 7.158 ( 4.777 -5.349 -8.305) 10.973 7.377 ( -11.191 -3.057 8.229) 14.223 7.377 ( 11.191 -3.057 8.229) 14.223 7.531 ( -13.077 -5.500 -6.531) 15.618 7.531 ( 13.077 -5.500 -6.531) 15.618=================== 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 3/14112 10.0 134.999 171.376 166.220 0.000 0.000 0.000 3/14112 20.0 28.688 39.570 35.471 0.000 0.000 0.000 3/14112 30.0 13.280 19.622 17.982 0.000 0.000 0.000 3/14112 40.0 8.738 13.029 12.358 0.000 0.000 0.000 3/14112 50.0 6.643 9.765 9.490 0.000 0.000 0.000 3/14112 60.0 5.436 7.828 7.731 0.000 0.000 0.000 3/14112 70.0 4.647 6.554 6.547 0.000 0.000 -0.000 3/14112 80.0 4.085 5.656 5.697 0.000 0.000 -0.000 3/14112 90.0 3.661 4.989 5.056 0.000 0.000 -0.000 3/14112 100.0 3.327 4.473 4.555 0.000 0.000 -0.000 3/14112 110.0 3.054 4.061 4.151 0.000 0.000 -0.000 3/14112 120.0 2.825 3.722 3.817 0.000 0.000 -0.000 3/14112 130.0 2.631 3.439 3.535 0.000 0.000 -0.000 3/14112 140.0 2.462 3.197 3.294 0.000 0.000 -0.000 3/14112 150.0 2.314 2.989 3.085 0.000 0.000 -0.000 3/14112 160.0 2.184 2.807 2.901 0.000 0.000 -0.000 3/14112 170.0 2.067 2.646 2.738 0.000 0.000 -0.000 3/14112 180.0 1.962 2.504 2.594 0.000 0.000 -0.000 3/14112 190.0 1.868 2.376 2.463 0.000 0.000 -0.000 3/14112 200.0 1.782 2.260 2.346 0.000 0.000 -0.000 3/14112 210.0 1.703 2.156 2.239 0.000 0.000 -0.000 3/14112 220.0 1.631 2.061 2.141 0.000 0.000 -0.000 3/14112 230.0 1.565 1.974 2.052 0.000 0.000 -0.000 3/14112 240.0 1.504 1.894 1.970 0.000 0.000 -0.000 3/14112 250.0 1.447 1.820 1.894 0.000 0.000 -0.000 3/14112 260.0 1.395 1.752 1.824 0.000 0.000 -0.000 3/14112 270.0 1.346 1.689 1.759 0.000 0.000 -0.000 3/14112 280.0 1.300 1.630 1.698 0.000 0.000 -0.000 3/14112 290.0 1.258 1.575 1.641 0.000 0.000 -0.000 3/14112 300.0 1.218 1.524 1.588 0.000 0.000 -0.000 3/14112 310.0 1.180 1.475 1.538 0.000 0.000 -0.000 3/14112 320.0 1.145 1.430 1.492 0.000 0.000 -0.000 3/14112 330.0 1.112 1.388 1.448 0.000 0.000 -0.000 3/14112 340.0 1.080 1.348 1.406 0.000 0.000 -0.000 3/14112 350.0 1.051 1.310 1.367 0.000 0.000 -0.000 3/14112 360.0 1.023 1.274 1.330 0.000 0.000 -0.000 3/14112 370.0 0.996 1.241 1.295 0.000 0.000 -0.000 3/14112 380.0 0.971 1.209 1.262 0.000 0.000 -0.000 3/14112 390.0 0.946 1.178 1.230 0.000 0.000 -0.000 3/14112 400.0 0.924 1.149 1.200 0.000 0.000 -0.000 3/14112 410.0 0.902 1.122 1.171 0.000 0.000 -0.000 3/14112 420.0 0.881 1.095 1.144 0.000 0.000 -0.000 3/14112 430.0 0.861 1.070 1.118 0.000 0.000 -0.000 3/14112 440.0 0.842 1.046 1.093 0.000 0.000 -0.000 3/14112 450.0 0.824 1.023 1.069 0.000 0.000 -0.000 3/14112 460.0 0.806 1.001 1.046 0.000 0.000 -0.000 3/14112 470.0 0.789 0.980 1.025 0.000 0.000 -0.000 3/14112 480.0 0.773 0.960 1.004 0.000 0.000 -0.000 3/14112 490.0 0.758 0.941 0.984 0.000 0.000 -0.000 3/14112 500.0 0.743 0.922 0.964 0.000 0.000 -0.000 3/14112 510.0 0.729 0.905 0.946 0.000 0.000 -0.000 3/14112 520.0 0.715 0.887 0.928 0.000 0.000 -0.000 3/14112 530.0 0.702 0.871 0.910 0.000 0.000 -0.000 3/14112 540.0 0.689 0.855 0.894 0.000 0.000 -0.000 3/14112 550.0 0.677 0.839 0.878 0.000 0.000 -0.000 3/14112 560.0 0.665 0.825 0.862 0.000 0.000 -0.000 3/14112 570.0 0.654 0.810 0.847 0.000 0.000 -0.000 3/14112 580.0 0.643 0.797 0.833 0.000 0.000 -0.000 3/14112 590.0 0.632 0.783 0.819 0.000 0.000 -0.000 3/14112 600.0 0.622 0.770 0.806 0.000 0.000 -0.000 3/14112 610.0 0.612 0.758 0.793 0.000 0.000 -0.000 3/14112 620.0 0.602 0.746 0.780 0.000 0.000 -0.000 3/14112 630.0 0.592 0.734 0.768 0.000 0.000 -0.000 3/14112 640.0 0.583 0.723 0.756 0.000 0.000 -0.000 3/14112 650.0 0.574 0.712 0.744 0.000 0.000 -0.000 3/14112 660.0 0.566 0.701 0.733 0.000 0.000 -0.000 3/14112 670.0 0.558 0.691 0.722 0.000 0.000 -0.000 3/14112 680.0 0.549 0.680 0.712 0.000 0.000 -0.000 3/14112 690.0 0.542 0.671 0.702 0.000 0.000 -0.000 3/14112 700.0 0.534 0.661 0.692 0.000 0.000 -0.000 3/14112 710.0 0.527 0.652 0.682 0.000 0.000 -0.000 3/14112 720.0 0.519 0.643 0.673 0.000 0.000 -0.000 3/14112 730.0 0.512 0.634 0.664 0.000 0.000 -0.000 3/14112 740.0 0.505 0.626 0.655 0.000 0.000 -0.000 3/14112 750.0 0.499 0.617 0.646 0.000 0.000 -0.000 3/14112 760.0 0.492 0.609 0.638 0.000 0.000 -0.000 3/14112 770.0 0.486 0.602 0.630 0.000 0.000 -0.000 3/14112 780.0 0.480 0.594 0.622 0.000 0.000 -0.000 3/14112 790.0 0.474 0.586 0.614 0.000 0.000 -0.000 3/14112 800.0 0.468 0.579 0.606 0.000 0.000 -0.000 3/14112 810.0 0.462 0.572 0.599 0.000 0.000 -0.000 3/14112 820.0 0.457 0.565 0.592 0.000 0.000 -0.000 3/14112 830.0 0.451 0.558 0.584 0.000 0.000 -0.000 3/14112 840.0 0.446 0.552 0.578 0.000 0.000 -0.000 3/14112 850.0 0.441 0.545 0.571 0.000 0.000 -0.000 3/14112 860.0 0.436 0.539 0.564 0.000 0.000 -0.000 3/14112 870.0 0.431 0.533 0.558 0.000 0.000 -0.000 3/14112 880.0 0.426 0.527 0.552 0.000 0.000 -0.000 3/14112 890.0 0.421 0.521 0.545 0.000 0.000 -0.000 3/14112 900.0 0.417 0.515 0.539 0.000 0.000 -0.000 3/14112 910.0 0.412 0.510 0.533 0.000 0.000 -0.000 3/14112 920.0 0.408 0.504 0.528 0.000 0.000 -0.000 3/14112 930.0 0.403 0.499 0.522 0.000 0.000 -0.000 3/14112 940.0 0.399 0.493 0.517 0.000 0.000 -0.000 3/14112 950.0 0.395 0.488 0.511 0.000 0.000 -0.000 3/14112 960.0 0.391 0.483 0.506 0.000 0.000 -0.000 3/14112 970.0 0.387 0.478 0.501 0.000 0.000 -0.000 3/14112 980.0 0.383 0.473 0.496 0.000 0.000 -0.000 3/14112 990.0 0.379 0.469 0.491 0.000 0.000 -0.000 3/14112 1000.0 0.375 0.464 0.486 0.000 0.000 -0.000 3/14112Thermal conductivity related properties were written into "kappa-m877.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 19:35:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|