----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:51:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.672715715000000 2.672715715000000 5.223343595000000 b 2.672715715000000 -2.672715715000000 5.223343595000000 c 2.672715715000000 2.672715715000000 -5.223343595000000 Atomic positions (fractional): *1 S 0.62751550259192 0.12025299353772 0.00000000000000 32.065 2 S 0.37248449740808 0.37248449740808 0.49273749094580 32.065 3 S 0.87974700646228 0.87974700646228 0.50726250905420 32.065 4 S 0.12025299353772 0.62751550259192 0.00000000000000 32.065 *5 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *6 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 7 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 *8 Cu 0.74244812623444 0.74244812623444 0.00000000000000 63.546 9 Cu 0.25755187376556 0.25755187376556 0.00000000000000 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.345431430000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.345431430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.446687190000000 Atomic positions (fractional): *1 S 0.74636874547290 0.25363125452710 0.37388424806482 32.065 > 1 2 S 0.24636874547290 0.24636874547290 0.12611575193518 32.065 > 2 3 S 0.75363125452710 0.75363125452710 0.12611575193518 32.065 > 3 4 S 0.25363125452710 0.74636874547290 0.37388424806482 32.065 > 4 5 S 0.24636874547290 0.75363125452710 0.87388424806482 32.065 > 1 6 S 0.74636874547290 0.74636874547290 0.62611575193518 32.065 > 2 7 S 0.25363125452710 0.25363125452710 0.62611575193518 32.065 > 3 8 S 0.75363125452710 0.24636874547290 0.87388424806482 32.065 > 4 *9 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 5 10 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 5 *11 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 6 12 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 7 *13 Cu 0.50000000000000 0.50000000000000 0.24244812623444 63.546 > 8 14 Cu 0.00000000000000 0.00000000000000 0.25755187376556 63.546 > 9 15 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 6 16 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 7 17 Cu 0.00000000000000 0.00000000000000 0.74244812623444 63.546 > 8 18 Cu 0.50000000000000 0.50000000000000 0.75755187376556 63.546 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.690862859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.690862859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.893374380000001 Atomic positions (fractional): *1 S 0.37318437273645 0.12681562726355 0.18694212403241 32.065 > 1 2 S 0.87318437273645 0.12681562726355 0.18694212403241 32.065 > 1 3 S 0.37318437273645 0.62681562726355 0.18694212403241 32.065 > 1 4 S 0.87318437273645 0.62681562726355 0.18694212403241 32.065 > 1 5 S 0.37318437273645 0.12681562726355 0.68694212403241 32.065 > 1 6 S 0.87318437273645 0.12681562726355 0.68694212403241 32.065 > 1 7 S 0.37318437273645 0.62681562726355 0.68694212403241 32.065 > 1 8 S 0.87318437273645 0.62681562726355 0.68694212403241 32.065 > 1 9 S 0.12318437273645 0.12318437273645 0.06305787596759 32.065 > 2 10 S 0.62318437273645 0.12318437273645 0.06305787596759 32.065 > 2 11 S 0.12318437273645 0.62318437273645 0.06305787596759 32.065 > 2 12 S 0.62318437273645 0.62318437273645 0.06305787596759 32.065 > 2 13 S 0.12318437273645 0.12318437273645 0.56305787596759 32.065 > 2 14 S 0.62318437273645 0.12318437273645 0.56305787596759 32.065 > 2 15 S 0.12318437273645 0.62318437273645 0.56305787596759 32.065 > 2 16 S 0.62318437273645 0.62318437273645 0.56305787596759 32.065 > 2 17 S 0.37681562726355 0.37681562726355 0.06305787596759 32.065 > 3 18 S 0.87681562726355 0.37681562726355 0.06305787596759 32.065 > 3 19 S 0.37681562726355 0.87681562726355 0.06305787596759 32.065 > 3 20 S 0.87681562726355 0.87681562726355 0.06305787596759 32.065 > 3 21 S 0.37681562726355 0.37681562726355 0.56305787596759 32.065 > 3 22 S 0.87681562726355 0.37681562726355 0.56305787596759 32.065 > 3 23 S 0.37681562726355 0.87681562726355 0.56305787596759 32.065 > 3 24 S 0.87681562726355 0.87681562726355 0.56305787596759 32.065 > 3 25 S 0.12681562726355 0.37318437273645 0.18694212403241 32.065 > 4 26 S 0.62681562726355 0.37318437273645 0.18694212403241 32.065 > 4 27 S 0.12681562726355 0.87318437273645 0.18694212403241 32.065 > 4 28 S 0.62681562726355 0.87318437273645 0.18694212403241 32.065 > 4 29 S 0.12681562726355 0.37318437273645 0.68694212403241 32.065 > 4 30 S 0.62681562726355 0.37318437273645 0.68694212403241 32.065 > 4 31 S 0.12681562726355 0.87318437273645 0.68694212403241 32.065 > 4 32 S 0.62681562726355 0.87318437273645 0.68694212403241 32.065 > 4 33 S 0.12318437273645 0.37681562726355 0.43694212403241 32.065 > 1 34 S 0.62318437273645 0.37681562726355 0.43694212403241 32.065 > 1 35 S 0.12318437273645 0.87681562726355 0.43694212403241 32.065 > 1 36 S 0.62318437273645 0.87681562726355 0.43694212403241 32.065 > 1 37 S 0.12318437273645 0.37681562726355 0.93694212403241 32.065 > 1 38 S 0.62318437273645 0.37681562726355 0.93694212403241 32.065 > 1 39 S 0.12318437273645 0.87681562726355 0.93694212403241 32.065 > 1 40 S 0.62318437273645 0.87681562726355 0.93694212403241 32.065 > 1 41 S 0.37318437273645 0.37318437273645 0.31305787596759 32.065 > 2 42 S 0.87318437273645 0.37318437273645 0.31305787596759 32.065 > 2 43 S 0.37318437273645 0.87318437273645 0.31305787596759 32.065 > 2 44 S 0.87318437273645 0.87318437273645 0.31305787596759 32.065 > 2 45 S 0.37318437273645 0.37318437273645 0.81305787596759 32.065 > 2 46 S 0.87318437273645 0.37318437273645 0.81305787596759 32.065 > 2 47 S 0.37318437273645 0.87318437273645 0.81305787596759 32.065 > 2 48 S 0.87318437273645 0.87318437273645 0.81305787596759 32.065 > 2 49 S 0.12681562726355 0.12681562726355 0.31305787596759 32.065 > 3 50 S 0.62681562726355 0.12681562726355 0.31305787596759 32.065 > 3 51 S 0.12681562726355 0.62681562726355 0.31305787596759 32.065 > 3 52 S 0.62681562726355 0.62681562726355 0.31305787596759 32.065 > 3 53 S 0.12681562726355 0.12681562726355 0.81305787596759 32.065 > 3 54 S 0.62681562726355 0.12681562726355 0.81305787596759 32.065 > 3 55 S 0.12681562726355 0.62681562726355 0.81305787596759 32.065 > 3 56 S 0.62681562726355 0.62681562726355 0.81305787596759 32.065 > 3 57 S 0.37681562726355 0.12318437273645 0.43694212403241 32.065 > 4 58 S 0.87681562726355 0.12318437273645 0.43694212403241 32.065 > 4 59 S 0.37681562726355 0.62318437273645 0.43694212403241 32.065 > 4 60 S 0.87681562726355 0.62318437273645 0.43694212403241 32.065 > 4 61 S 0.37681562726355 0.12318437273645 0.93694212403241 32.065 > 4 62 S 0.87681562726355 0.12318437273645 0.93694212403241 32.065 > 4 63 S 0.37681562726355 0.62318437273645 0.93694212403241 32.065 > 4 64 S 0.87681562726355 0.62318437273645 0.93694212403241 32.065 > 4 *65 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 5 66 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 5 67 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 5 68 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 5 69 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 5 70 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 5 71 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 5 72 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 5 73 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 5 74 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 5 75 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 5 76 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 5 77 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 5 78 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 5 79 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 5 80 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 5 *81 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 6 82 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 6 83 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 6 84 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 6 85 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 6 86 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 6 87 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 6 88 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 6 89 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 7 90 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 7 91 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 7 92 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 7 93 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 7 94 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 7 95 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 7 96 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 7 *97 Cu 0.25000000000000 0.25000000000000 0.12122406311722 63.546 > 8 98 Cu 0.75000000000000 0.25000000000000 0.12122406311722 63.546 > 8 99 Cu 0.25000000000000 0.75000000000000 0.12122406311722 63.546 > 8 100 Cu 0.75000000000000 0.75000000000000 0.12122406311722 63.546 > 8 101 Cu 0.25000000000000 0.25000000000000 0.62122406311722 63.546 > 8 102 Cu 0.75000000000000 0.25000000000000 0.62122406311722 63.546 > 8 103 Cu 0.25000000000000 0.75000000000000 0.62122406311722 63.546 > 8 104 Cu 0.75000000000000 0.75000000000000 0.62122406311722 63.546 > 8 105 Cu 0.00000000000000 0.00000000000000 0.12877593688278 63.546 > 9 106 Cu 0.50000000000000 0.00000000000000 0.12877593688278 63.546 > 9 107 Cu 0.00000000000000 0.50000000000000 0.12877593688278 63.546 > 9 108 Cu 0.50000000000000 0.50000000000000 0.12877593688278 63.546 > 9 109 Cu 0.00000000000000 0.00000000000000 0.62877593688278 63.546 > 9 110 Cu 0.50000000000000 0.00000000000000 0.62877593688278 63.546 > 9 111 Cu 0.00000000000000 0.50000000000000 0.62877593688278 63.546 > 9 112 Cu 0.50000000000000 0.50000000000000 0.62877593688278 63.546 > 9 113 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 6 114 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 6 115 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 6 116 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 6 117 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 6 118 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 6 119 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 6 120 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 6 121 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 7 122 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 7 123 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 7 124 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 7 125 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 7 126 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 7 127 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 7 128 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 7 129 Cu 0.00000000000000 0.00000000000000 0.37122406311722 63.546 > 8 130 Cu 0.50000000000000 0.00000000000000 0.37122406311722 63.546 > 8 131 Cu 0.00000000000000 0.50000000000000 0.37122406311722 63.546 > 8 132 Cu 0.50000000000000 0.50000000000000 0.37122406311722 63.546 > 8 133 Cu 0.00000000000000 0.00000000000000 0.87122406311722 63.546 > 8 134 Cu 0.50000000000000 0.00000000000000 0.87122406311722 63.546 > 8 135 Cu 0.00000000000000 0.50000000000000 0.87122406311722 63.546 > 8 136 Cu 0.50000000000000 0.50000000000000 0.87122406311722 63.546 > 8 137 Cu 0.25000000000000 0.25000000000000 0.37877593688278 63.546 > 9 138 Cu 0.75000000000000 0.25000000000000 0.37877593688278 63.546 > 9 139 Cu 0.25000000000000 0.75000000000000 0.37877593688278 63.546 > 9 140 Cu 0.75000000000000 0.75000000000000 0.37877593688278 63.546 > 9 141 Cu 0.25000000000000 0.25000000000000 0.87877593688278 63.546 > 9 142 Cu 0.75000000000000 0.25000000000000 0.87877593688278 63.546 > 9 143 Cu 0.25000000000000 0.75000000000000 0.87877593688278 63.546 > 9 144 Cu 0.75000000000000 0.75000000000000 0.87877593688278 63.546 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3466450 0.0000000 0.0000000 0.0000000 10.3466450 0.0000000 0.0000000 0.0000000 10.3461296 -------------------------- Born effective charges -------------------------- 1 S -1.0260302 0.5847489 0.6055290 0.5847489 -1.0260302 -0.6055290 0.5177681 -0.5177681 -1.0531987 2 S -1.0260302 -0.5847489 -0.6055290 -0.5847489 -1.0260302 -0.6055290 -0.5177681 -0.5177681 -1.0531987 3 S -1.0260302 -0.5847489 0.6055290 -0.5847489 -1.0260302 0.6055290 0.5177681 0.5177681 -1.0531987 4 S -1.0260302 0.5847489 -0.6055290 0.5847489 -1.0260302 0.6055290 -0.5177681 0.5177681 -1.0531987 5 Ti 2.1829036 0.0000000 0.0000000 0.0000000 2.1829036 0.0000000 0.0000000 0.0000000 2.3262737 6 Cu 0.0722337 0.0000000 0.0000000 0.0000000 0.5555035 0.0000000 0.0000000 0.0000000 0.4716841 7 Cu 0.5555035 0.0000000 0.0000000 0.0000000 0.0722337 0.0000000 0.0000000 0.0000000 0.4716841 8 Cu 0.6467401 -0.0556476 0.0000000 -0.0556476 0.6467401 0.0000000 0.0000000 0.0000000 0.4715765 9 Cu 0.6467401 0.0556476 0.0000000 0.0556476 0.6467401 0.0000000 0.0000000 0.0000000 0.4715765 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 7290/7290 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 831 Number of blocks in projector: 831 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 298 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 221 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 169 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 143 Use standard eigh solver. Tree of FC basis block matrices: - (831, 818), data: False |-- (143, 139), data: True |-- (169, 167), data: True |-- (221, 216), data: True |-- (298, 296), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.972 Solver_block: 160 / 160 - Time: 0.645 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.638 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 7290/7290 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 831 Number of blocks in projector: 831 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 298 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 221 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 169 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 143 Use standard eigh solver. Tree of FC basis block matrices: - (831, 818), data: False |-- (143, 139), data: True |-- (169, 167), data: True |-- (221, 216), data: True |-- (298, 296), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 07:51:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:51:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.672715715000000 2.672715715000000 5.223343595000000 b 2.672715715000000 -2.672715715000000 5.223343595000000 c 2.672715715000000 2.672715715000000 -5.223343595000000 Atomic positions (fractional): 1 S 0.62751550259192 0.12025299353772 0.00000000000000 32.065 2 S 0.37248449740808 0.37248449740808 0.49273749094580 32.065 3 S 0.87974700646228 0.87974700646228 0.50726250905420 32.065 4 S 0.12025299353772 0.62751550259192 0.00000000000000 32.065 5 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 6 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 7 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 8 Cu 0.74244812623444 0.74244812623444 0.00000000000000 63.546 9 Cu 0.25755187376556 0.25755187376556 0.00000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.690862859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.690862859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.893374380000001 Atomic positions (fractional): 1 S 0.37318437273645 0.12681562726355 0.18694212403241 32.065 > 1 2 S 0.87318437273645 0.12681562726355 0.18694212403241 32.065 > 1 3 S 0.37318437273645 0.62681562726355 0.18694212403241 32.065 > 1 4 S 0.87318437273645 0.62681562726355 0.18694212403241 32.065 > 1 5 S 0.37318437273645 0.12681562726355 0.68694212403241 32.065 > 1 6 S 0.87318437273645 0.12681562726355 0.68694212403241 32.065 > 1 7 S 0.37318437273645 0.62681562726355 0.68694212403241 32.065 > 1 8 S 0.87318437273645 0.62681562726355 0.68694212403241 32.065 > 1 9 S 0.12318437273645 0.12318437273645 0.06305787596759 32.065 > 9 10 S 0.62318437273645 0.12318437273645 0.06305787596759 32.065 > 9 11 S 0.12318437273645 0.62318437273645 0.06305787596759 32.065 > 9 12 S 0.62318437273645 0.62318437273645 0.06305787596759 32.065 > 9 13 S 0.12318437273645 0.12318437273645 0.56305787596759 32.065 > 9 14 S 0.62318437273645 0.12318437273645 0.56305787596759 32.065 > 9 15 S 0.12318437273645 0.62318437273645 0.56305787596759 32.065 > 9 16 S 0.62318437273645 0.62318437273645 0.56305787596759 32.065 > 9 17 S 0.37681562726355 0.37681562726355 0.06305787596759 32.065 > 17 18 S 0.87681562726355 0.37681562726355 0.06305787596759 32.065 > 17 19 S 0.37681562726355 0.87681562726355 0.06305787596759 32.065 > 17 20 S 0.87681562726355 0.87681562726355 0.06305787596759 32.065 > 17 21 S 0.37681562726355 0.37681562726355 0.56305787596759 32.065 > 17 22 S 0.87681562726355 0.37681562726355 0.56305787596759 32.065 > 17 23 S 0.37681562726355 0.87681562726355 0.56305787596759 32.065 > 17 24 S 0.87681562726355 0.87681562726355 0.56305787596759 32.065 > 17 25 S 0.12681562726355 0.37318437273645 0.18694212403241 32.065 > 25 26 S 0.62681562726355 0.37318437273645 0.18694212403241 32.065 > 25 27 S 0.12681562726355 0.87318437273645 0.18694212403241 32.065 > 25 28 S 0.62681562726355 0.87318437273645 0.18694212403241 32.065 > 25 29 S 0.12681562726355 0.37318437273645 0.68694212403241 32.065 > 25 30 S 0.62681562726355 0.37318437273645 0.68694212403241 32.065 > 25 31 S 0.12681562726355 0.87318437273645 0.68694212403241 32.065 > 25 32 S 0.62681562726355 0.87318437273645 0.68694212403241 32.065 > 25 33 S 0.12318437273645 0.37681562726355 0.43694212403241 32.065 > 1 34 S 0.62318437273645 0.37681562726355 0.43694212403241 32.065 > 1 35 S 0.12318437273645 0.87681562726355 0.43694212403241 32.065 > 1 36 S 0.62318437273645 0.87681562726355 0.43694212403241 32.065 > 1 37 S 0.12318437273645 0.37681562726355 0.93694212403241 32.065 > 1 38 S 0.62318437273645 0.37681562726355 0.93694212403241 32.065 > 1 39 S 0.12318437273645 0.87681562726355 0.93694212403241 32.065 > 1 40 S 0.62318437273645 0.87681562726355 0.93694212403241 32.065 > 1 41 S 0.37318437273645 0.37318437273645 0.31305787596759 32.065 > 9 42 S 0.87318437273645 0.37318437273645 0.31305787596759 32.065 > 9 43 S 0.37318437273645 0.87318437273645 0.31305787596759 32.065 > 9 44 S 0.87318437273645 0.87318437273645 0.31305787596759 32.065 > 9 45 S 0.37318437273645 0.37318437273645 0.81305787596759 32.065 > 9 46 S 0.87318437273645 0.37318437273645 0.81305787596759 32.065 > 9 47 S 0.37318437273645 0.87318437273645 0.81305787596759 32.065 > 9 48 S 0.87318437273645 0.87318437273645 0.81305787596759 32.065 > 9 49 S 0.12681562726355 0.12681562726355 0.31305787596759 32.065 > 17 50 S 0.62681562726355 0.12681562726355 0.31305787596759 32.065 > 17 51 S 0.12681562726355 0.62681562726355 0.31305787596759 32.065 > 17 52 S 0.62681562726355 0.62681562726355 0.31305787596759 32.065 > 17 53 S 0.12681562726355 0.12681562726355 0.81305787596759 32.065 > 17 54 S 0.62681562726355 0.12681562726355 0.81305787596759 32.065 > 17 55 S 0.12681562726355 0.62681562726355 0.81305787596759 32.065 > 17 56 S 0.62681562726355 0.62681562726355 0.81305787596759 32.065 > 17 57 S 0.37681562726355 0.12318437273645 0.43694212403241 32.065 > 25 58 S 0.87681562726355 0.12318437273645 0.43694212403241 32.065 > 25 59 S 0.37681562726355 0.62318437273645 0.43694212403241 32.065 > 25 60 S 0.87681562726355 0.62318437273645 0.43694212403241 32.065 > 25 61 S 0.37681562726355 0.12318437273645 0.93694212403241 32.065 > 25 62 S 0.87681562726355 0.12318437273645 0.93694212403241 32.065 > 25 63 S 0.37681562726355 0.62318437273645 0.93694212403241 32.065 > 25 64 S 0.87681562726355 0.62318437273645 0.93694212403241 32.065 > 25 65 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 65 66 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 65 67 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 65 68 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 65 69 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 65 70 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 65 71 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 65 72 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 65 73 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 65 74 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 65 75 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 65 76 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 65 77 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 65 78 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 65 79 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 65 80 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 65 81 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 81 82 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 81 83 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 81 84 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 81 85 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 81 86 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 81 87 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 81 88 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 81 89 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 89 90 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 89 91 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 89 92 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 89 93 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 89 94 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 89 95 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 89 96 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 89 97 Cu 0.25000000000000 0.25000000000000 0.12122406311722 63.546 > 97 98 Cu 0.75000000000000 0.25000000000000 0.12122406311722 63.546 > 97 99 Cu 0.25000000000000 0.75000000000000 0.12122406311722 63.546 > 97 100 Cu 0.75000000000000 0.75000000000000 0.12122406311722 63.546 > 97 101 Cu 0.25000000000000 0.25000000000000 0.62122406311722 63.546 > 97 102 Cu 0.75000000000000 0.25000000000000 0.62122406311722 63.546 > 97 103 Cu 0.25000000000000 0.75000000000000 0.62122406311722 63.546 > 97 104 Cu 0.75000000000000 0.75000000000000 0.62122406311722 63.546 > 97 105 Cu 0.00000000000000 0.00000000000000 0.12877593688278 63.546 > 105 106 Cu 0.50000000000000 0.00000000000000 0.12877593688278 63.546 > 105 107 Cu 0.00000000000000 0.50000000000000 0.12877593688278 63.546 > 105 108 Cu 0.50000000000000 0.50000000000000 0.12877593688278 63.546 > 105 109 Cu 0.00000000000000 0.00000000000000 0.62877593688278 63.546 > 105 110 Cu 0.50000000000000 0.00000000000000 0.62877593688278 63.546 > 105 111 Cu 0.00000000000000 0.50000000000000 0.62877593688278 63.546 > 105 112 Cu 0.50000000000000 0.50000000000000 0.62877593688278 63.546 > 105 113 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 81 114 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 81 115 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 81 116 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 81 117 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 81 118 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 81 119 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 81 120 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 81 121 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 89 122 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 89 123 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 89 124 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 89 125 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 89 126 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 89 127 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 89 128 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 89 129 Cu 0.00000000000000 0.00000000000000 0.37122406311722 63.546 > 97 130 Cu 0.50000000000000 0.00000000000000 0.37122406311722 63.546 > 97 131 Cu 0.00000000000000 0.50000000000000 0.37122406311722 63.546 > 97 132 Cu 0.50000000000000 0.50000000000000 0.37122406311722 63.546 > 97 133 Cu 0.00000000000000 0.00000000000000 0.87122406311722 63.546 > 97 134 Cu 0.50000000000000 0.00000000000000 0.87122406311722 63.546 > 97 135 Cu 0.00000000000000 0.50000000000000 0.87122406311722 63.546 > 97 136 Cu 0.50000000000000 0.50000000000000 0.87122406311722 63.546 > 97 137 Cu 0.25000000000000 0.25000000000000 0.37877593688278 63.546 > 105 138 Cu 0.75000000000000 0.25000000000000 0.37877593688278 63.546 > 105 139 Cu 0.25000000000000 0.75000000000000 0.37877593688278 63.546 > 105 140 Cu 0.75000000000000 0.75000000000000 0.37877593688278 63.546 > 105 141 Cu 0.25000000000000 0.25000000000000 0.87877593688278 63.546 > 105 142 Cu 0.75000000000000 0.25000000000000 0.87877593688278 63.546 > 105 143 Cu 0.25000000000000 0.75000000000000 0.87877593688278 63.546 > 105 144 Cu 0.75000000000000 0.75000000000000 0.87877593688278 63.546 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3466450 0.0000000 0.0000000 0.0000000 10.3466450 0.0000000 0.0000000 0.0000000 10.3461296 -------------------------- Born effective charges -------------------------- 1 S -1.0260302 0.5847489 0.6055290 0.5847489 -1.0260302 -0.6055290 0.5177681 -0.5177681 -1.0531987 2 S -1.0260302 -0.5847489 -0.6055290 -0.5847489 -1.0260302 -0.6055290 -0.5177681 -0.5177681 -1.0531987 3 S -1.0260302 -0.5847489 0.6055290 -0.5847489 -1.0260302 0.6055290 0.5177681 0.5177681 -1.0531987 4 S -1.0260302 0.5847489 -0.6055290 0.5847489 -1.0260302 0.6055290 -0.5177681 0.5177681 -1.0531987 5 Ti 2.1829036 0.0000000 0.0000000 0.0000000 2.1829036 0.0000000 0.0000000 0.0000000 2.3262737 6 Cu 0.0722337 0.0000000 0.0000000 0.0000000 0.5555035 0.0000000 0.0000000 0.0000000 0.4716841 7 Cu 0.5555035 0.0000000 0.0000000 0.0000000 0.0722337 0.0000000 0.0000000 0.0000000 0.4716841 8 Cu 0.6467401 -0.0556476 0.0000000 -0.0556476 0.6467401 0.0000000 0.0000000 0.0000000 0.4715765 9 Cu 0.6467401 0.0556476 0.0000000 0.0556476 0.6467401 0.0000000 0.0000000 0.0000000 0.4715765 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000006 (zzz) 0.00000006 (zzz) 0.00000006 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:51:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:51:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.672715715000000 2.672715715000000 5.223343595000000 b 2.672715715000000 -2.672715715000000 5.223343595000000 c 2.672715715000000 2.672715715000000 -5.223343595000000 Atomic positions (fractional): 1 S 0.62751550259192 0.12025299353772 0.00000000000000 32.065 2 S 0.37248449740808 0.37248449740808 0.49273749094580 32.065 3 S 0.87974700646228 0.87974700646228 0.50726250905420 32.065 4 S 0.12025299353772 0.62751550259192 0.00000000000000 32.065 5 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 6 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 7 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 8 Cu 0.74244812623444 0.74244812623444 0.00000000000000 63.546 9 Cu 0.25755187376556 0.25755187376556 0.00000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.690862859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.690862859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.893374380000001 Atomic positions (fractional): 1 S 0.37318437273645 0.12681562726355 0.18694212403241 32.065 > 1 2 S 0.87318437273645 0.12681562726355 0.18694212403241 32.065 > 1 3 S 0.37318437273645 0.62681562726355 0.18694212403241 32.065 > 1 4 S 0.87318437273645 0.62681562726355 0.18694212403241 32.065 > 1 5 S 0.37318437273645 0.12681562726355 0.68694212403241 32.065 > 1 6 S 0.87318437273645 0.12681562726355 0.68694212403241 32.065 > 1 7 S 0.37318437273645 0.62681562726355 0.68694212403241 32.065 > 1 8 S 0.87318437273645 0.62681562726355 0.68694212403241 32.065 > 1 9 S 0.12318437273645 0.12318437273645 0.06305787596759 32.065 > 9 10 S 0.62318437273645 0.12318437273645 0.06305787596759 32.065 > 9 11 S 0.12318437273645 0.62318437273645 0.06305787596759 32.065 > 9 12 S 0.62318437273645 0.62318437273645 0.06305787596759 32.065 > 9 13 S 0.12318437273645 0.12318437273645 0.56305787596759 32.065 > 9 14 S 0.62318437273645 0.12318437273645 0.56305787596759 32.065 > 9 15 S 0.12318437273645 0.62318437273645 0.56305787596759 32.065 > 9 16 S 0.62318437273645 0.62318437273645 0.56305787596759 32.065 > 9 17 S 0.37681562726355 0.37681562726355 0.06305787596759 32.065 > 17 18 S 0.87681562726355 0.37681562726355 0.06305787596759 32.065 > 17 19 S 0.37681562726355 0.87681562726355 0.06305787596759 32.065 > 17 20 S 0.87681562726355 0.87681562726355 0.06305787596759 32.065 > 17 21 S 0.37681562726355 0.37681562726355 0.56305787596759 32.065 > 17 22 S 0.87681562726355 0.37681562726355 0.56305787596759 32.065 > 17 23 S 0.37681562726355 0.87681562726355 0.56305787596759 32.065 > 17 24 S 0.87681562726355 0.87681562726355 0.56305787596759 32.065 > 17 25 S 0.12681562726355 0.37318437273645 0.18694212403241 32.065 > 25 26 S 0.62681562726355 0.37318437273645 0.18694212403241 32.065 > 25 27 S 0.12681562726355 0.87318437273645 0.18694212403241 32.065 > 25 28 S 0.62681562726355 0.87318437273645 0.18694212403241 32.065 > 25 29 S 0.12681562726355 0.37318437273645 0.68694212403241 32.065 > 25 30 S 0.62681562726355 0.37318437273645 0.68694212403241 32.065 > 25 31 S 0.12681562726355 0.87318437273645 0.68694212403241 32.065 > 25 32 S 0.62681562726355 0.87318437273645 0.68694212403241 32.065 > 25 33 S 0.12318437273645 0.37681562726355 0.43694212403241 32.065 > 1 34 S 0.62318437273645 0.37681562726355 0.43694212403241 32.065 > 1 35 S 0.12318437273645 0.87681562726355 0.43694212403241 32.065 > 1 36 S 0.62318437273645 0.87681562726355 0.43694212403241 32.065 > 1 37 S 0.12318437273645 0.37681562726355 0.93694212403241 32.065 > 1 38 S 0.62318437273645 0.37681562726355 0.93694212403241 32.065 > 1 39 S 0.12318437273645 0.87681562726355 0.93694212403241 32.065 > 1 40 S 0.62318437273645 0.87681562726355 0.93694212403241 32.065 > 1 41 S 0.37318437273645 0.37318437273645 0.31305787596759 32.065 > 9 42 S 0.87318437273645 0.37318437273645 0.31305787596759 32.065 > 9 43 S 0.37318437273645 0.87318437273645 0.31305787596759 32.065 > 9 44 S 0.87318437273645 0.87318437273645 0.31305787596759 32.065 > 9 45 S 0.37318437273645 0.37318437273645 0.81305787596759 32.065 > 9 46 S 0.87318437273645 0.37318437273645 0.81305787596759 32.065 > 9 47 S 0.37318437273645 0.87318437273645 0.81305787596759 32.065 > 9 48 S 0.87318437273645 0.87318437273645 0.81305787596759 32.065 > 9 49 S 0.12681562726355 0.12681562726355 0.31305787596759 32.065 > 17 50 S 0.62681562726355 0.12681562726355 0.31305787596759 32.065 > 17 51 S 0.12681562726355 0.62681562726355 0.31305787596759 32.065 > 17 52 S 0.62681562726355 0.62681562726355 0.31305787596759 32.065 > 17 53 S 0.12681562726355 0.12681562726355 0.81305787596759 32.065 > 17 54 S 0.62681562726355 0.12681562726355 0.81305787596759 32.065 > 17 55 S 0.12681562726355 0.62681562726355 0.81305787596759 32.065 > 17 56 S 0.62681562726355 0.62681562726355 0.81305787596759 32.065 > 17 57 S 0.37681562726355 0.12318437273645 0.43694212403241 32.065 > 25 58 S 0.87681562726355 0.12318437273645 0.43694212403241 32.065 > 25 59 S 0.37681562726355 0.62318437273645 0.43694212403241 32.065 > 25 60 S 0.87681562726355 0.62318437273645 0.43694212403241 32.065 > 25 61 S 0.37681562726355 0.12318437273645 0.93694212403241 32.065 > 25 62 S 0.87681562726355 0.12318437273645 0.93694212403241 32.065 > 25 63 S 0.37681562726355 0.62318437273645 0.93694212403241 32.065 > 25 64 S 0.87681562726355 0.62318437273645 0.93694212403241 32.065 > 25 65 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 65 66 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 65 67 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 65 68 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 65 69 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 65 70 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 65 71 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 65 72 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 65 73 Ti 0.25000000000000 0.25000000000000 0.25000000000000 47.867 > 65 74 Ti 0.75000000000000 0.25000000000000 0.25000000000000 47.867 > 65 75 Ti 0.25000000000000 0.75000000000000 0.25000000000000 47.867 > 65 76 Ti 0.75000000000000 0.75000000000000 0.25000000000000 47.867 > 65 77 Ti 0.25000000000000 0.25000000000000 0.75000000000000 47.867 > 65 78 Ti 0.75000000000000 0.25000000000000 0.75000000000000 47.867 > 65 79 Ti 0.25000000000000 0.75000000000000 0.75000000000000 47.867 > 65 80 Ti 0.75000000000000 0.75000000000000 0.75000000000000 47.867 > 65 81 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 81 82 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 81 83 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 81 84 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 81 85 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 81 86 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 81 87 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 81 88 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 81 89 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 89 90 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 89 91 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 89 92 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 89 93 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 89 94 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 89 95 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 89 96 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 89 97 Cu 0.25000000000000 0.25000000000000 0.12122406311722 63.546 > 97 98 Cu 0.75000000000000 0.25000000000000 0.12122406311722 63.546 > 97 99 Cu 0.25000000000000 0.75000000000000 0.12122406311722 63.546 > 97 100 Cu 0.75000000000000 0.75000000000000 0.12122406311722 63.546 > 97 101 Cu 0.25000000000000 0.25000000000000 0.62122406311722 63.546 > 97 102 Cu 0.75000000000000 0.25000000000000 0.62122406311722 63.546 > 97 103 Cu 0.25000000000000 0.75000000000000 0.62122406311722 63.546 > 97 104 Cu 0.75000000000000 0.75000000000000 0.62122406311722 63.546 > 97 105 Cu 0.00000000000000 0.00000000000000 0.12877593688278 63.546 > 105 106 Cu 0.50000000000000 0.00000000000000 0.12877593688278 63.546 > 105 107 Cu 0.00000000000000 0.50000000000000 0.12877593688278 63.546 > 105 108 Cu 0.50000000000000 0.50000000000000 0.12877593688278 63.546 > 105 109 Cu 0.00000000000000 0.00000000000000 0.62877593688278 63.546 > 105 110 Cu 0.50000000000000 0.00000000000000 0.62877593688278 63.546 > 105 111 Cu 0.00000000000000 0.50000000000000 0.62877593688278 63.546 > 105 112 Cu 0.50000000000000 0.50000000000000 0.62877593688278 63.546 > 105 113 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 81 114 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 81 115 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 81 116 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 81 117 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 81 118 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 81 119 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 81 120 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 81 121 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 89 122 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 89 123 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 89 124 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 89 125 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 89 126 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 89 127 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 89 128 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 89 129 Cu 0.00000000000000 0.00000000000000 0.37122406311722 63.546 > 97 130 Cu 0.50000000000000 0.00000000000000 0.37122406311722 63.546 > 97 131 Cu 0.00000000000000 0.50000000000000 0.37122406311722 63.546 > 97 132 Cu 0.50000000000000 0.50000000000000 0.37122406311722 63.546 > 97 133 Cu 0.00000000000000 0.00000000000000 0.87122406311722 63.546 > 97 134 Cu 0.50000000000000 0.00000000000000 0.87122406311722 63.546 > 97 135 Cu 0.00000000000000 0.50000000000000 0.87122406311722 63.546 > 97 136 Cu 0.50000000000000 0.50000000000000 0.87122406311722 63.546 > 97 137 Cu 0.25000000000000 0.25000000000000 0.37877593688278 63.546 > 105 138 Cu 0.75000000000000 0.25000000000000 0.37877593688278 63.546 > 105 139 Cu 0.25000000000000 0.75000000000000 0.37877593688278 63.546 > 105 140 Cu 0.75000000000000 0.75000000000000 0.37877593688278 63.546 > 105 141 Cu 0.25000000000000 0.25000000000000 0.87877593688278 63.546 > 105 142 Cu 0.75000000000000 0.25000000000000 0.87877593688278 63.546 > 105 143 Cu 0.25000000000000 0.75000000000000 0.87877593688278 63.546 > 105 144 Cu 0.75000000000000 0.75000000000000 0.87877593688278 63.546 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.3466450 0.0000000 0.0000000 0.0000000 10.3466450 0.0000000 0.0000000 0.0000000 10.3461296 -------------------------- Born effective charges -------------------------- 1 S -1.0260302 0.5847489 0.6055290 0.5847489 -1.0260302 -0.6055290 0.5177681 -0.5177681 -1.0531987 2 S -1.0260302 -0.5847489 -0.6055290 -0.5847489 -1.0260302 -0.6055290 -0.5177681 -0.5177681 -1.0531987 3 S -1.0260302 -0.5847489 0.6055290 -0.5847489 -1.0260302 0.6055290 0.5177681 0.5177681 -1.0531987 4 S -1.0260302 0.5847489 -0.6055290 0.5847489 -1.0260302 0.6055290 -0.5177681 0.5177681 -1.0531987 5 Ti 2.1829036 0.0000000 0.0000000 0.0000000 2.1829036 0.0000000 0.0000000 0.0000000 2.3262737 6 Cu 0.0722337 0.0000000 0.0000000 0.0000000 0.5555035 0.0000000 0.0000000 0.0000000 0.4716841 7 Cu 0.5555035 0.0000000 0.0000000 0.0000000 0.0722337 0.0000000 0.0000000 0.0000000 0.4716841 8 Cu 0.6467401 -0.0556476 0.0000000 -0.0556476 0.6467401 0.0000000 0.0000000 0.0000000 0.4715765 9 Cu 0.6467401 0.0556476 0.0000000 0.0556476 0.6467401 0.0000000 0.0000000 0.0000000 0.4715765 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (zzz) 0.00000006 (zzz) 0.00000006 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 297, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.384 ( -0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.749 ( -0.000 0.000 0.000) 0.000 3.861 ( -0.000 0.000 0.000) 0.000 3.861 ( -0.000 0.000 0.000) 0.000 4.032 ( -0.000 0.000 0.000) 0.000 4.038 ( -0.000 0.000 0.000) 0.000 4.283 ( -0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 6.606 ( -0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.599 ( 0.000 0.000 0.000) 0.000 7.599 ( 0.000 0.000 0.000) 0.000 7.883 ( -0.000 0.000 0.000) 0.000 7.883 ( 0.000 0.000 0.000) 0.000 7.912 ( 0.000 0.000 0.000) 0.000 8.040 ( -0.000 0.000 0.000) 0.000 8.133 ( -0.000 0.000 0.000) 0.000 8.302 ( 0.000 0.000 0.000) 0.000 12.481 ( -0.000 0.000 0.000) 0.000 13.517 ( 0.000 0.000 0.000) 0.000 13.572 ( -0.000 0.000 0.000) 0.000 13.572 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 19.289 19.289 0.000) 27.279 0.853 ( 19.123 19.123 0.000) 27.045 1.633 ( 35.838 35.838 0.000) 50.682 2.334 ( -2.507 -2.507 -0.000) 3.546 2.432 ( 1.433 1.433 0.000) 2.027 2.677 ( -3.281 -3.281 -0.000) 4.640 3.813 ( -1.982 -1.982 -0.000) 2.803 3.912 ( 2.300 2.300 0.000) 3.253 4.033 ( 0.144 0.144 0.000) 0.204 4.065 ( 1.177 1.177 0.000) 1.664 4.299 ( 0.770 0.770 0.000) 1.089 4.391 ( 4.959 4.959 0.000) 7.014 6.661 ( 2.572 2.572 0.000) 3.637 7.009 ( -2.260 -2.260 -0.000) 3.196 7.093 ( 0.358 0.358 0.000) 0.506 7.529 ( -2.879 -2.879 -0.000) 4.072 7.577 ( -1.171 -1.171 -0.000) 1.656 7.829 ( -1.816 -1.816 -0.000) 2.568 7.904 ( -0.216 -0.216 -0.000) 0.305 7.937 ( 1.273 1.273 0.000) 1.800 8.015 ( -2.390 -2.390 -0.000) 3.379 8.222 ( 4.337 4.337 0.000) 6.133 8.281 ( -0.832 -0.832 -0.000) 1.177 12.430 ( -2.194 -2.194 -0.000) 3.102 13.498 ( -0.642 -0.642 -0.000) 0.907 13.595 ( 1.078 1.078 0.000) 1.525 13.888 ( -0.406 -0.406 -0.000) 0.574 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 12.187 12.187 0.000) 17.235 1.572 ( 16.754 16.754 0.000) 23.694 2.173 ( -5.050 -5.050 -0.000) 7.142 2.429 ( -1.526 -1.526 -0.000) 2.158 2.504 ( -4.450 -4.450 -0.000) 6.293 2.853 ( 20.730 20.730 0.000) 29.317 3.714 ( -2.355 -2.355 -0.000) 3.330 4.031 ( 3.090 3.090 0.000) 4.370 4.067 ( 1.193 1.193 0.000) 1.687 4.121 ( 1.669 1.669 0.000) 2.360 4.345 ( 1.411 1.411 0.000) 1.996 4.700 ( 9.816 9.816 0.000) 13.882 6.803 ( 3.694 3.694 0.000) 5.224 6.886 ( -3.300 -3.300 -0.000) 4.666 7.092 ( -0.324 -0.324 -0.000) 0.458 7.400 ( -3.023 -3.023 -0.000) 4.276 7.515 ( -1.912 -1.912 -0.000) 2.703 7.734 ( -3.112 -3.112 -0.000) 4.401 7.857 ( -1.124 -1.124 -0.000) 1.589 7.885 ( -3.117 -3.117 -0.000) 4.409 8.043 ( 3.212 3.212 0.000) 4.543 8.245 ( -0.971 -0.971 -0.000) 1.373 8.419 ( 4.634 4.634 0.000) 6.553 12.336 ( -1.770 -1.770 -0.000) 2.503 13.484 ( 0.048 0.048 0.000) 0.067 13.656 ( 1.749 1.749 0.000) 2.473 13.860 ( -0.900 -0.900 -0.000) 1.273 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -2.529 -2.529 -0.000) 3.577 1.945 ( -5.619 -5.619 -0.000) 7.947 2.126 ( 5.476 5.476 0.000) 7.744 2.348 ( 2.417 2.417 0.000) 3.418 2.414 ( 1.359 1.359 0.000) 1.921 3.243 ( -1.489 -1.489 -0.000) 2.105 3.759 ( 5.357 5.357 0.000) 7.577 4.092 ( -0.013 -0.013 -0.000) 0.018 4.142 ( 2.033 2.033 0.000) 2.875 4.209 ( 2.129 2.129 0.000) 3.011 4.413 ( 1.740 1.740 0.000) 2.461 5.141 ( 10.029 10.029 0.000) 14.183 6.772 ( -1.744 -1.744 -0.000) 2.467 6.886 ( 0.009 0.009 0.000) 0.013 7.087 ( -0.847 -0.847 -0.000) 1.198 7.295 ( -1.948 -1.948 -0.000) 2.755 7.459 ( 1.032 1.032 0.000) 1.459 7.556 ( -4.994 -4.994 -0.000) 7.063 7.797 ( -1.238 -1.238 -0.000) 1.751 7.861 ( 0.877 0.877 0.000) 1.240 8.166 ( 2.389 2.389 0.000) 3.379 8.191 ( -1.515 -1.515 -0.000) 2.142 8.585 ( 3.176 3.176 0.000) 4.491 12.312 ( 0.567 0.567 0.000) 0.802 13.500 ( 0.604 0.604 0.000) 0.854 13.730 ( 1.641 1.641 0.000) 2.321 13.820 ( -0.922 -0.922 -0.000) 1.304 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -4.718 -4.718 -0.000) 6.673 1.753 ( -2.724 -2.724 -0.000) 3.852 2.033 ( -3.012 -3.012 -0.000) 4.259 2.511 ( 1.707 1.707 0.000) 2.414 2.695 ( 8.536 8.536 0.000) 12.072 3.036 ( -6.487 -6.487 -0.000) 9.174 3.968 ( 3.709 3.709 0.000) 5.245 4.068 ( -1.236 -1.236 -0.000) 1.748 4.197 ( 0.643 0.643 0.000) 0.909 4.269 ( 0.672 0.672 0.000) 0.951 4.470 ( 0.767 0.767 0.000) 1.084 5.441 ( 3.806 3.806 0.000) 5.383 6.747 ( 0.138 0.138 0.000) 0.195 6.883 ( 0.593 0.593 0.000) 0.838 6.980 ( -2.965 -2.965 -0.000) 4.192 7.241 ( -0.608 -0.608 -0.000) 0.860 7.378 ( -2.778 -2.778 -0.000) 3.928 7.621 ( 4.903 4.903 0.000) 6.933 7.766 ( -0.336 -0.336 -0.000) 0.475 7.845 ( -2.188 -2.188 -0.000) 3.095 8.144 ( -0.377 -0.377 -0.000) 0.533 8.233 ( 0.760 0.760 0.000) 1.075 8.675 ( 1.109 1.109 0.000) 1.568 12.352 ( 0.841 0.841 0.000) 1.189 13.523 ( 0.376 0.376 0.000) 0.532 13.780 ( 0.676 0.676 0.000) 0.956 13.790 ( -0.442 -0.442 -0.000) 0.625 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.000 20.735 6.630) 21.769 1.420 ( 0.000 25.737 9.130) 27.309 2.279 ( 0.000 15.548 6.797) 16.969 2.288 ( 0.000 13.653 8.453) 16.058 2.465 ( -0.000 3.221 -0.290) 3.234 2.656 ( -0.000 -1.095 -0.219) 1.117 3.790 ( -0.000 -2.865 -1.016) 3.040 3.883 ( -0.000 1.020 -0.961) 1.401 4.049 ( -0.000 1.796 -0.847) 1.986 4.099 ( 0.000 0.559 2.133) 2.205 4.310 ( 0.000 0.822 0.299) 0.875 4.520 ( 0.000 11.184 1.355) 11.266 6.708 ( 0.000 3.558 0.698) 3.626 6.984 ( 0.000 -5.098 3.126) 5.980 7.138 ( 0.000 2.300 2.542) 3.428 7.449 ( -0.000 -5.377 -0.598) 5.410 7.558 ( -0.000 -0.157 -2.168) 2.174 7.811 ( -0.000 -2.643 -0.249) 2.655 7.882 ( -0.000 -0.938 -1.598) 1.853 7.915 ( -0.000 2.100 -2.405) 3.193 8.076 ( -0.000 2.590 -1.802) 3.155 8.187 ( 0.000 -2.534 2.174) 3.339 8.281 ( 0.000 0.692 0.125) 0.703 12.349 ( -0.000 -4.381 -2.850) 5.227 13.485 ( 0.000 -2.141 1.298) 2.504 13.633 ( 0.000 2.369 0.086) 2.370 13.857 ( -0.000 -0.226 -1.927) 1.940 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 7.757 17.160 -0.414) 18.836 1.846 ( -2.514 14.445 4.023) 15.204 2.138 ( -1.920 -3.703 2.409) 4.817 2.491 ( -3.355 1.849 0.172) 3.835 2.581 ( -4.499 0.077 0.163) 4.503 3.009 ( 9.721 16.167 5.833) 19.746 3.709 ( -1.268 -1.486 -0.017) 1.954 3.951 ( 4.344 -0.013 -1.322) 4.541 4.093 ( 0.204 1.895 -0.762) 2.052 4.124 ( 1.555 0.757 1.127) 2.065 4.340 ( 1.466 0.677 0.297) 1.642 4.836 ( 3.596 14.261 1.360) 14.770 6.789 ( 1.462 -0.244 -0.893) 1.730 6.891 ( -0.108 -0.366 3.789) 3.808 7.167 ( -2.255 2.070 1.891) 3.598 7.330 ( 0.122 -5.220 0.586) 5.254 7.538 ( -2.378 -0.276 -2.038) 3.144 7.732 ( -1.945 -2.181 0.185) 2.928 7.858 ( -0.887 -0.196 -1.159) 1.473 7.935 ( -4.148 -0.801 -0.325) 4.237 8.024 ( -1.168 1.661 -2.831) 3.484 8.213 ( 3.246 -1.348 1.667) 3.890 8.362 ( 5.566 1.166 -0.325) 5.696 12.256 ( 0.741 -4.165 -2.023) 4.690 13.460 ( 1.473 -1.568 1.259) 2.493 13.683 ( -0.038 2.633 -0.477) 2.676 13.841 ( -0.336 -0.997 -0.972) 1.432 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -3.297 -2.507 2.604) 4.893 2.011 ( -9.070 0.070 0.339) 9.076 2.132 ( 3.453 8.198 -4.495) 9.966 2.425 ( -3.836 1.256 1.404) 4.274 2.561 ( -1.891 7.542 1.417) 7.904 3.209 ( -0.878 -3.894 0.839) 4.079 3.784 ( 4.735 4.389 2.551) 6.942 4.024 ( 3.872 -1.825 -1.184) 4.441 4.124 ( 0.750 0.607 -1.305) 1.623 4.197 ( 2.571 1.157 0.388) 2.847 4.401 ( 2.591 0.932 0.175) 2.759 5.174 ( 5.682 7.016 0.329) 9.034 6.773 ( 0.574 0.199 0.420) 0.739 6.928 ( -0.798 0.842 1.595) 1.972 7.123 ( -4.807 0.104 -0.008) 4.808 7.282 ( 1.314 -0.654 0.704) 1.628 7.449 ( -2.074 -0.878 -2.683) 3.502 7.623 ( -5.627 -1.300 2.460) 6.277 7.811 ( -2.037 -1.587 0.051) 2.582 7.868 ( -0.781 0.845 -0.752) 1.375 8.063 ( 1.459 0.732 -4.255) 4.558 8.266 ( 2.723 0.242 4.564) 5.321 8.497 ( 5.808 -0.285 -1.544) 6.016 12.234 ( 3.435 -2.232 -0.720) 4.160 13.482 ( 2.548 -0.396 1.556) 3.011 13.732 ( -0.015 1.435 -1.359) 1.976 13.808 ( -0.373 -1.014 -0.274) 1.115 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -11.436 3.596 -0.196) 11.990 1.808 ( -1.269 -0.653 2.832) 3.172 2.069 ( -6.325 -2.050 -0.352) 6.658 2.583 ( 2.037 5.320 -4.156) 7.051 2.722 ( 3.857 6.325 0.004) 7.408 3.010 ( -6.081 -5.553 2.000) 8.474 3.955 ( 4.474 1.516 1.875) 5.082 4.030 ( 1.340 -2.798 0.278) 3.115 4.148 ( 1.497 -0.857 -2.254) 2.838 4.252 ( 1.471 -0.131 0.129) 1.483 4.464 ( 1.388 0.532 -0.242) 1.506 5.339 ( 6.546 -2.996 -0.419) 7.211 6.839 ( -0.481 4.531 0.316) 4.568 6.908 ( -0.750 0.650 1.042) 1.439 6.995 ( -5.499 -0.834 -0.925) 5.639 7.279 ( -0.678 0.658 2.149) 2.347 7.402 ( -3.202 -1.432 -0.168) 3.512 7.602 ( 3.070 4.027 -1.556) 5.297 7.745 ( -1.674 -2.689 -1.920) 3.704 7.826 ( -2.966 0.151 -2.099) 3.637 8.121 ( 2.297 0.025 -0.008) 2.297 8.312 ( 0.835 0.333 5.576) 5.648 8.577 ( 4.327 -2.354 -2.282) 5.429 12.275 ( 4.022 -2.390 0.283) 4.687 13.535 ( 1.610 0.571 2.034) 2.656 13.718 ( 0.488 -2.182 -1.353) 2.614 13.807 ( -0.271 0.912 -0.876) 1.293 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -14.396 14.396 13.382) 24.364 0.997 ( -15.406 15.406 13.463) 25.612 1.871 ( -29.622 29.622 21.583) 47.125 2.333 ( 2.289 -2.289 -0.120) 3.239 2.433 ( -1.799 1.799 0.213) 2.553 2.665 ( 3.065 -3.065 -1.152) 4.485 3.803 ( 2.010 -2.010 -0.902) 2.983 3.902 ( -2.196 2.196 -1.012) 3.266 4.022 ( -0.524 0.524 -0.768) 1.067 4.094 ( -0.557 0.557 2.512) 2.633 4.304 ( -0.826 0.826 0.448) 1.251 4.399 ( -5.162 5.162 0.885) 7.354 6.674 ( -2.042 2.042 1.229) 3.138 7.033 ( 2.189 -2.189 2.399) 3.917 7.119 ( -0.736 0.736 2.550) 2.754 7.511 ( 2.490 -2.490 -1.838) 3.972 7.559 ( 0.701 -0.701 -1.833) 2.084 7.821 ( 2.052 -2.052 -1.026) 3.078 7.897 ( 0.813 -0.813 -0.991) 1.518 7.931 ( -0.976 0.976 -0.405) 1.438 7.985 ( 0.760 -0.760 -2.391) 2.622 8.255 ( -2.687 2.687 2.837) 4.742 8.267 ( 0.366 -0.366 -1.409) 1.501 12.400 ( 2.092 -2.092 -3.070) 4.263 13.526 ( 0.998 -0.998 2.112) 2.541 13.589 ( -0.956 0.956 -0.582) 1.472 13.858 ( -0.244 0.244 -2.125) 2.153 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( -0.000 10.722 -3.679) 11.336 1.984 ( 0.000 -7.134 6.588) 9.711 2.337 ( 0.000 6.306 0.862) 6.365 2.601 ( 0.000 2.704 0.890) 2.847 2.644 ( 0.000 1.450 -0.049) 1.450 3.194 ( 0.000 2.414 1.810) 3.017 3.719 ( 0.000 1.222 1.153) 1.680 3.855 ( -0.000 -1.183 -1.681) 2.056 4.103 ( -0.000 0.691 -0.612) 0.923 4.132 ( 0.000 0.139 0.660) 0.675 4.331 ( 0.000 0.046 0.060) 0.075 5.081 ( 0.000 7.343 0.923) 7.401 6.739 ( 0.000 -1.258 0.074) 1.260 6.986 ( 0.000 1.435 2.254) 2.672 7.248 ( 0.000 -2.192 0.955) 2.390 7.295 ( 0.000 1.600 1.577) 2.247 7.502 ( -0.000 -0.780 -2.749) 2.857 7.735 ( 0.000 -0.246 2.126) 2.140 7.807 ( -0.000 -0.474 -3.218) 3.253 7.963 ( -0.000 0.442 -0.995) 1.089 8.071 ( 0.000 -0.433 0.575) 0.719 8.164 ( 0.000 0.115 0.003) 0.115 8.282 ( 0.000 -0.481 0.030) 0.482 12.127 ( -0.000 -2.333 -1.358) 2.700 13.432 ( 0.000 -0.784 0.539) 0.952 13.726 ( -0.000 1.350 -0.082) 1.352 13.811 ( -0.000 -0.631 -0.469) 0.786 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 1.477 -6.556 3.241) 7.461 2.121 ( 0.590 7.716 -6.454) 10.077 2.258 ( -8.846 -1.482 -1.525) 9.098 2.539 ( -4.936 -2.759 1.084) 5.758 2.673 ( -0.294 0.751 -3.487) 3.579 3.203 ( 0.407 -1.217 2.710) 2.998 3.797 ( 4.800 -0.264 -0.408) 4.825 3.857 ( 2.703 -0.791 0.341) 2.837 4.097 ( 0.249 -1.000 -0.032) 1.031 4.167 ( 1.627 0.720 -0.744) 1.928 4.356 ( 2.199 0.113 -0.134) 2.206 5.121 ( 2.196 -5.215 -0.944) 5.737 6.771 ( 1.223 2.525 -1.572) 3.216 6.989 ( -0.875 0.031 1.132) 1.431 7.258 ( -3.640 0.333 -0.745) 3.731 7.274 ( 0.003 2.261 0.362) 2.289 7.442 ( -3.152 0.551 -1.360) 3.477 7.754 ( -0.509 0.183 3.257) 3.301 7.799 ( -1.283 -2.279 -1.536) 3.033 7.894 ( -0.117 -1.077 1.695) 2.011 8.012 ( -4.033 0.432 -2.223) 4.625 8.234 ( 4.938 0.755 0.094) 4.996 8.349 ( 4.979 -0.874 0.691) 5.102 12.129 ( 2.439 -0.181 0.996) 2.641 13.452 ( 2.227 0.515 0.883) 2.451 13.726 ( -0.810 -1.052 -0.866) 1.585 13.802 ( -0.002 0.253 0.241) 0.350 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 4.223 -1.807 -1.119) 4.727 1.928 ( -8.312 -4.054 -3.974) 10.066 2.207 ( -6.506 1.374 -0.461) 6.666 2.492 ( 3.774 2.301 -3.938) 5.920 2.627 ( -1.597 -3.266 -5.721) 6.778 3.188 ( -0.758 0.302 4.669) 4.740 3.831 ( 4.596 -4.340 -3.144) 7.060 3.950 ( 4.306 -0.017 2.791) 5.132 4.072 ( 0.161 -1.702 -0.455) 1.769 4.207 ( 1.473 -0.343 -0.934) 1.777 4.411 ( 2.534 -0.376 -0.917) 2.721 5.029 ( 6.795 -10.486 -2.301) 12.705 6.837 ( 2.299 -0.667 -0.164) 2.399 6.985 ( -2.724 3.076 -2.365) 4.741 7.155 ( -5.413 2.249 -0.671) 5.900 7.359 ( 1.049 3.011 0.736) 3.272 7.427 ( -2.277 1.632 -0.317) 2.819 7.657 ( -4.217 -0.819 1.069) 4.427 7.743 ( -1.181 0.390 2.508) 2.800 7.881 ( -2.879 1.093 -0.755) 3.171 8.001 ( 3.858 -2.432 -2.308) 5.112 8.347 ( 4.699 -0.291 0.684) 4.757 8.396 ( 2.614 -2.603 1.289) 3.908 12.184 ( 2.440 -0.510 2.542) 3.560 13.537 ( 3.451 1.620 1.059) 3.957 13.651 ( -1.624 -3.234 -0.441) 3.645 13.815 ( -0.133 0.704 -0.351) 0.798 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -11.622 5.147 0.764) 12.734 1.971 ( -12.040 -5.436 7.984) 15.435 2.201 ( 4.237 -0.596 4.039) 5.884 2.490 ( -1.901 -3.348 -0.342) 3.865 2.593 ( -1.457 -2.161 1.267) 2.898 3.121 ( -10.201 6.751 4.701) 13.105 3.719 ( -0.210 0.340 1.197) 1.262 3.914 ( 0.195 3.938 -2.437) 4.635 4.076 ( -1.890 0.274 -0.860) 2.094 4.151 ( 0.014 1.201 1.634) 2.028 4.348 ( -0.429 1.808 0.454) 1.913 4.874 ( -13.460 3.343 2.514) 14.095 6.784 ( -0.055 1.713 0.340) 1.747 6.969 ( 1.730 -1.230 4.044) 4.567 7.210 ( -1.063 -2.887 2.336) 3.862 7.342 ( 4.206 0.455 0.362) 4.246 7.492 ( 1.382 -1.912 -2.238) 3.252 7.741 ( 0.162 -1.890 0.639) 2.002 7.822 ( 0.297 0.091 -2.688) 2.706 7.903 ( -1.547 -0.107 -2.545) 2.980 7.997 ( 0.260 -5.503 0.091) 5.510 8.237 ( 0.470 4.470 0.817) 4.569 8.352 ( -0.766 4.371 -0.710) 4.494 12.205 ( 2.996 1.046 -3.166) 4.483 13.480 ( 1.660 1.977 0.546) 2.639 13.677 ( -2.501 -0.850 0.013) 2.642 13.822 ( 0.519 -0.016 -0.883) 1.024 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -9.084 9.084 5.590) 14.011 1.683 ( -6.524 6.524 6.871) 11.504 2.233 ( 2.683 -2.683 1.783) 4.192 2.491 ( 0.140 -0.140 3.096) 3.103 2.505 ( 2.989 -2.989 0.659) 4.278 3.082 ( -12.242 12.242 6.395) 18.456 3.719 ( 0.085 -0.085 1.184) 1.190 3.977 ( -2.748 2.748 -2.533) 4.639 4.046 ( -1.008 1.008 -0.678) 1.579 4.166 ( -0.933 0.933 1.803) 2.234 4.369 ( -1.516 1.516 1.122) 2.419 4.752 ( -9.665 9.665 2.754) 13.944 6.798 ( -2.784 2.784 0.113) 3.939 6.979 ( 3.227 -3.227 4.069) 6.114 7.173 ( 1.731 -1.731 2.771) 3.698 7.396 ( 1.554 -1.554 -0.026) 2.198 7.494 ( 1.543 -1.543 -1.373) 2.577 7.693 ( 2.588 -2.588 -1.687) 4.030 7.830 ( 0.731 -0.731 -2.668) 2.862 7.901 ( 2.255 -2.255 0.551) 3.237 7.930 ( -1.463 1.463 -1.492) 2.551 8.297 ( -2.224 2.224 0.926) 3.279 8.390 ( -2.718 2.718 -1.326) 4.066 12.253 ( 0.849 -0.849 -3.760) 3.947 13.550 ( -0.235 0.235 2.343) 2.367 13.611 ( -1.077 1.077 -2.002) 2.516 13.828 ( 0.293 -0.293 -0.735) 0.843 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -0.000 -12.778 -2.208) 12.967 2.037 ( -0.000 -11.980 -10.536) 15.954 2.207 ( -0.000 3.372 -2.834) 4.405 2.533 ( -0.000 -3.465 -0.340) 3.482 2.612 ( 0.000 -1.860 1.076) 2.149 3.036 ( -0.000 -13.373 -6.816) 15.010 3.720 ( 0.000 1.500 0.088) 1.502 3.867 ( 0.000 -0.037 1.984) 1.984 4.072 ( 0.000 -1.916 0.959) 2.143 4.139 ( -0.000 0.460 -1.865) 1.921 4.328 ( -0.000 -0.351 -0.189) 0.398 4.840 ( -0.000 -13.994 -2.696) 14.251 6.766 ( -0.000 -0.323 -0.436) 0.542 6.982 ( -0.000 2.369 -4.516) 5.100 7.244 ( -0.000 -2.235 -2.991) 3.734 7.336 ( 0.000 4.563 0.047) 4.563 7.512 ( 0.000 0.143 2.412) 2.416 7.757 ( -0.000 1.737 -0.679) 1.865 7.818 ( 0.000 0.763 2.938) 3.035 7.909 ( 0.000 -3.314 3.769) 5.019 8.096 ( -0.000 -0.168 -0.244) 0.296 8.165 ( -0.000 0.992 -0.559) 1.139 8.292 ( -0.000 0.475 -0.121) 0.490 12.194 ( 0.000 3.825 3.355) 5.088 13.459 ( -0.000 1.760 -0.270) 1.780 13.687 ( -0.000 -2.219 -0.459) 2.266 13.821 ( 0.000 0.350 1.076) 1.131 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 7.766 -9.612 -10.267) 16.066 1.636 ( -0.983 -17.882 -12.749) 21.983 2.285 ( -2.181 2.746 -1.471) 3.803 2.470 ( 1.075 -1.506 -0.675) 1.969 2.574 ( -1.023 0.408 0.647) 1.278 2.799 ( 11.762 -19.239 -13.329) 26.194 3.742 ( -1.668 1.903 0.569) 2.594 3.906 ( 3.596 -0.953 2.058) 4.252 4.034 ( 0.259 -1.857 0.789) 2.034 4.151 ( 0.467 -0.057 -2.411) 2.457 4.335 ( 1.554 -0.797 -0.744) 1.898 4.606 ( 4.360 -11.248 -2.973) 12.424 6.747 ( 1.801 -2.499 -0.954) 3.225 7.038 ( -2.236 3.539 -4.434) 6.098 7.196 ( -0.408 -0.442 -3.391) 3.444 7.419 ( -0.634 2.986 1.335) 3.332 7.510 ( -0.270 0.364 1.913) 1.966 7.753 ( -2.842 0.908 2.000) 3.592 7.840 ( -0.316 1.400 2.333) 2.739 7.890 ( 1.657 0.703 1.710) 2.482 7.986 ( -4.565 -1.418 0.600) 4.818 8.241 ( 2.931 -0.250 0.645) 3.011 8.332 ( 2.634 -1.043 -0.745) 2.929 12.269 ( -0.584 2.950 4.405) 5.334 13.520 ( 1.684 2.064 -0.626) 2.736 13.621 ( -1.189 -2.754 0.229) 3.009 13.830 ( 0.156 0.268 0.852) 0.906 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 7.544 1.895 3.630) 8.584 1.997 ( -3.486 1.310 -5.701) 6.809 2.237 ( 4.013 -8.631 -0.540) 9.534 2.550 ( 2.381 -4.589 -0.064) 5.170 2.625 ( 2.198 -1.384 -1.514) 3.006 3.220 ( 0.493 1.474 -0.938) 1.815 3.756 ( 2.847 3.382 -2.597) 5.127 3.894 ( -1.720 3.625 2.476) 4.714 4.103 ( 0.520 -0.056 0.551) 0.760 4.154 ( 0.427 2.013 -0.525) 2.124 4.353 ( 0.159 2.012 -0.145) 2.024 5.103 ( 6.969 2.317 -0.852) 7.394 6.753 ( -1.334 1.235 -0.248) 1.835 6.980 ( 1.358 -0.578 -1.904) 2.409 7.238 ( 1.376 -3.865 -1.063) 4.238 7.268 ( -2.069 0.653 -1.060) 2.415 7.457 ( -1.687 -3.405 2.719) 4.672 7.746 ( 0.470 -0.553 -2.676) 2.773 7.821 ( -0.097 0.616 2.826) 2.894 7.921 ( -0.660 -3.440 -0.445) 3.531 7.995 ( 0.677 -3.378 1.616) 3.805 8.228 ( -0.230 5.020 -0.819) 5.091 8.360 ( -0.078 5.244 0.446) 5.264 12.152 ( -1.925 2.303 1.267) 3.258 13.455 ( -0.728 2.137 -0.679) 2.358 13.720 ( 1.430 -0.534 0.326) 1.561 13.808 ( -0.683 -0.214 0.390) 0.815 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -4.003 1.945 -4.198) 6.118 1.975 ( -1.029 -13.158 1.941) 13.340 2.159 ( 3.759 -2.626 4.071) 6.132 2.460 ( 0.790 -1.032 0.928) 1.596 2.664 ( 0.476 -0.110 3.240) 3.277 3.176 ( -0.290 -3.389 -3.158) 4.641 3.903 ( -0.638 4.859 -1.006) 5.002 3.942 ( -0.851 5.029 0.708) 5.149 4.099 ( -0.741 0.017 0.609) 0.959 4.211 ( -0.007 2.304 0.264) 2.319 4.412 ( 0.200 2.804 0.351) 2.833 5.198 ( -4.534 5.240 0.781) 6.973 6.803 ( 2.769 1.738 1.157) 3.468 6.964 ( -0.556 -1.335 -1.089) 1.810 7.126 ( 0.709 -7.447 0.452) 7.494 7.306 ( 1.547 1.735 -1.021) 2.538 7.394 ( 1.144 -1.093 2.066) 2.602 7.678 ( -0.557 -6.427 -3.170) 7.188 7.751 ( -1.219 -1.676 1.029) 2.314 7.862 ( 0.721 -3.166 0.856) 3.358 8.033 ( -0.486 4.428 1.278) 4.634 8.342 ( 0.402 4.971 -2.102) 5.412 8.444 ( -1.659 3.977 0.737) 4.372 12.198 ( -0.837 3.969 -0.827) 4.140 13.514 ( 0.606 3.437 -1.147) 3.674 13.704 ( -1.577 -1.234 0.898) 2.195 13.800 ( 0.553 -0.178 0.138) 0.597 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 4.803 -4.803 2.563) 7.261 1.873 ( -1.949 1.949 -3.299) 4.299 2.082 ( 4.186 -4.186 -0.600) 5.951 2.554 ( 0.842 -0.842 5.796) 5.917 2.622 ( -3.519 3.519 6.574) 8.245 3.131 ( 4.068 -4.068 -6.026) 8.331 3.929 ( -4.315 4.315 2.106) 6.455 4.023 ( -2.110 2.110 -3.195) 4.372 4.077 ( -0.666 0.666 1.708) 1.951 4.236 ( -1.182 1.182 0.427) 1.725 4.449 ( -1.048 1.048 0.873) 1.721 5.194 ( -8.264 8.264 1.470) 11.780 6.884 ( -1.488 1.488 -0.725) 2.225 6.926 ( 2.549 -2.549 3.090) 4.747 7.039 ( 5.013 -5.013 -0.768) 7.131 7.370 ( 1.437 -1.437 -3.209) 3.798 7.382 ( 0.511 -0.511 1.169) 1.374 7.593 ( 1.699 -1.699 3.117) 3.936 7.717 ( 1.144 -1.144 -2.566) 3.034 7.828 ( 1.943 -1.943 0.927) 2.900 8.080 ( -3.146 3.146 1.581) 4.722 8.413 ( -1.337 1.337 -5.138) 5.475 8.457 ( -3.471 3.471 2.972) 5.739 12.238 ( -2.591 2.591 -1.672) 4.028 13.594 ( -0.551 0.551 -3.169) 3.263 13.634 ( -1.408 1.408 2.567) 3.248 13.808 ( 0.592 -0.592 0.496) 0.973 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.000 -17.558 -17.951) 25.110 0.877 ( -0.000 -24.755 -17.024) 30.043 1.490 ( -0.000 -37.757 -30.031) 48.244 2.363 ( 0.000 1.931 -0.039) 1.932 2.405 ( 0.000 -2.270 0.540) 2.334 2.702 ( 0.000 2.528 1.394) 2.887 3.838 ( 0.000 1.569 0.927) 1.822 3.862 ( 0.000 -0.800 0.804) 1.134 4.019 ( 0.000 -0.998 1.015) 1.424 4.089 ( -0.000 -0.275 -2.968) 2.981 4.294 ( -0.000 -0.644 -0.357) 0.736 4.346 ( -0.000 -5.652 -0.647) 5.689 6.653 ( -0.000 -1.408 -1.723) 2.226 7.064 ( -0.000 2.190 -2.076) 3.017 7.100 ( -0.000 -1.419 -2.410) 2.797 7.539 ( 0.000 3.050 2.055) 3.677 7.566 ( 0.000 0.453 2.599) 2.638 7.861 ( 0.000 2.246 0.308) 2.267 7.891 ( 0.000 -0.104 1.050) 1.055 7.910 ( 0.000 1.630 0.571) 1.727 8.007 ( 0.000 -3.729 3.409) 5.052 8.217 ( -0.000 0.119 -4.335) 4.336 8.274 ( 0.000 0.271 1.629) 1.652 12.422 ( 0.000 2.501 3.175) 4.042 13.531 ( -0.000 2.304 -1.565) 2.785 13.589 ( 0.000 -1.714 0.078) 1.716 13.852 ( 0.000 -0.817 2.190) 2.337 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 18.378 10.906 -4.637) 21.867 1.428 ( 22.587 2.785 -7.948) 24.106 2.258 ( -5.116 -2.103 -1.226) 5.665 2.453 ( 5.223 1.290 -1.726) 5.650 2.518 ( 21.918 15.584 -8.806) 28.299 2.613 ( 1.229 -2.772 -1.384) 3.333 3.757 ( -2.509 -2.266 0.793) 3.472 3.938 ( 1.193 3.987 1.193) 4.329 4.049 ( 1.978 0.109 0.664) 2.089 4.109 ( 0.746 0.929 -1.795) 2.154 4.323 ( 0.941 1.158 -0.462) 1.562 4.565 ( 10.859 4.437 -1.358) 11.809 6.735 ( 3.564 2.414 -0.331) 4.318 6.965 ( -4.356 -1.733 -2.912) 5.518 7.135 ( 1.069 -0.514 -2.681) 2.932 7.437 ( -4.578 -1.166 0.566) 4.758 7.544 ( -0.522 -1.244 1.430) 1.966 7.780 ( -2.139 -2.403 0.805) 3.316 7.873 ( -1.233 -0.858 1.181) 1.911 7.934 ( 0.293 0.795 2.191) 2.349 7.998 ( 1.086 -4.099 0.581) 4.280 8.243 ( -1.397 2.324 -0.223) 2.721 8.320 ( 2.734 3.884 -0.466) 4.773 12.339 ( -3.613 -0.909 2.717) 4.611 13.495 ( -1.729 0.748 -1.623) 2.487 13.629 ( 2.473 -0.056 0.463) 2.516 13.856 ( -0.436 -0.146 1.596) 1.661 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 8.321 -2.250 -1.014) 8.679 1.877 ( 13.438 10.586 2.806) 17.335 2.089 ( -5.093 -3.012 -3.756) 7.008 2.412 ( -0.435 -3.538 -1.094) 3.729 2.472 ( 0.923 -4.912 -1.616) 5.252 3.203 ( 6.189 6.719 -2.649) 9.512 3.706 ( 2.055 1.676 -1.652) 3.124 4.044 ( -0.037 3.957 1.375) 4.189 4.098 ( 1.915 0.386 0.974) 2.183 4.167 ( 1.609 2.387 -0.828) 2.996 4.379 ( 1.180 2.069 -0.551) 2.445 4.955 ( 12.535 7.881 -1.095) 14.847 6.816 ( -3.193 0.539 -0.993) 3.387 6.887 ( 2.471 -0.228 -1.298) 2.800 7.115 ( 0.394 -2.297 -1.054) 2.558 7.331 ( -3.495 -0.306 -0.837) 3.607 7.476 ( -1.523 -2.879 1.201) 3.472 7.662 ( -2.517 -4.853 -0.048) 5.467 7.842 ( -1.267 -1.938 -0.142) 2.320 7.854 ( 0.052 -1.205 -0.235) 1.229 8.036 ( 1.774 1.419 5.156) 5.634 8.268 ( -0.261 2.024 -3.831) 4.340 8.478 ( 2.141 5.112 1.473) 5.734 12.277 ( -1.913 1.202 1.656) 2.801 13.496 ( -0.719 1.733 -1.778) 2.585 13.688 ( 2.409 0.569 1.346) 2.817 13.831 ( -1.016 -0.640 0.652) 1.366 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -0.694 -10.019 0.210) 10.045 1.876 ( -5.354 -3.951 -3.813) 7.669 2.108 ( -1.187 -4.835 2.231) 5.455 2.468 ( 5.517 5.981 1.051) 8.204 2.551 ( 8.601 1.739 -2.457) 9.112 3.144 ( -6.303 -5.012 0.742) 8.087 3.895 ( 4.176 5.301 -2.565) 7.220 4.071 ( -1.245 0.693 0.499) 1.510 4.153 ( 0.458 1.827 1.698) 2.536 4.244 ( 0.917 1.757 -0.182) 1.991 4.447 ( 1.105 1.670 -0.176) 2.010 5.316 ( 5.241 7.291 -0.123) 8.980 6.777 ( 0.692 -0.370 -1.576) 1.761 6.898 ( 0.533 -1.647 -0.862) 1.934 7.035 ( -2.441 -3.609 1.286) 4.543 7.283 ( -0.791 -0.754 -1.900) 2.192 7.445 ( -2.363 -0.994 1.344) 2.895 7.524 ( 2.755 -1.031 0.087) 2.943 7.779 ( -0.933 -1.045 0.187) 1.413 7.840 ( -1.085 -2.078 3.288) 4.038 8.104 ( 1.389 2.173 1.359) 2.915 8.306 ( 0.286 1.168 -6.123) 6.240 8.598 ( 0.325 3.741 2.399) 4.456 12.305 ( -0.554 3.110 0.448) 3.191 13.528 ( 0.147 1.587 -2.139) 2.668 13.737 ( 0.632 0.661 2.041) 2.236 13.799 ( -0.451 -0.525 0.389) 0.794 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 5.173 -5.173 0.024) 7.315 1.783 ( 0.810 -0.810 -4.521) 4.664 1.998 ( 0.650 -0.650 0.818) 1.230 2.571 ( 1.679 -1.679 -0.524) 2.431 2.860 ( -1.725 1.725 4.824) 5.406 2.861 ( 2.065 -2.065 -2.775) 4.028 4.027 ( -0.721 0.721 0.195) 1.038 4.035 ( -0.944 0.944 -2.121) 2.506 4.177 ( -1.046 1.046 1.809) 2.337 4.270 ( -0.330 0.330 0.077) 0.472 4.478 ( -0.030 0.030 0.107) 0.115 5.447 ( -3.002 3.002 0.247) 4.252 6.796 ( 2.756 -2.756 -1.685) 4.246 6.895 ( 0.879 -0.879 1.267) 1.775 6.939 ( -0.215 0.215 -0.065) 0.311 7.272 ( 0.150 -0.150 -3.491) 3.497 7.355 ( 0.649 -0.649 -0.074) 0.921 7.678 ( 0.240 -0.240 0.912) 0.973 7.700 ( -0.873 0.873 6.889) 6.999 7.778 ( 1.294 -1.294 1.078) 2.123 8.151 ( -0.532 0.532 -1.107) 1.338 8.321 ( -0.104 0.104 -6.632) 6.633 8.641 ( -1.772 1.772 2.687) 3.674 12.340 ( -1.992 1.992 -0.089) 2.818 13.550 ( -0.101 0.101 -2.385) 2.390 13.742 ( -1.440 1.440 1.804) 2.720 13.795 ( 0.827 -0.827 0.976) 1.523 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.000 27.876 0.000) 27.876 0.707 ( 0.000 31.737 0.000) 31.737 1.139 ( 0.000 52.447 0.000) 52.447 2.362 ( -0.000 -2.396 -0.000) 2.396 2.411 ( 0.000 2.122 0.000) 2.122 2.715 ( -0.000 -2.800 -0.000) 2.800 3.847 ( -0.000 -1.445 -0.000) 1.445 3.870 ( 0.000 0.848 0.000) 0.848 4.041 ( 0.000 0.464 0.000) 0.464 4.045 ( 0.000 1.179 0.000) 1.179 4.290 ( 0.000 0.634 0.000) 0.634 4.341 ( 0.000 5.286 0.000) 5.286 6.631 ( 0.000 2.355 0.000) 2.355 7.048 ( -0.000 -3.163 -0.000) 3.163 7.071 ( 0.000 1.348 0.000) 1.348 7.559 ( -0.000 -3.756 -0.000) 3.756 7.594 ( -0.000 -0.752 -0.000) 0.752 7.858 ( -0.000 -1.910 -0.000) 1.910 7.907 ( 0.000 0.569 0.000) 0.569 7.909 ( -0.000 -0.407 -0.000) 0.407 8.066 ( 0.000 2.109 0.000) 2.109 8.151 ( 0.000 1.133 0.000) 1.133 8.291 ( -0.000 -0.856 -0.000) 0.856 12.453 ( -0.000 -2.589 -0.000) 2.589 13.502 ( -0.000 -1.291 -0.000) 1.291 13.590 ( 0.000 1.584 0.000) 1.584 13.892 ( -0.000 -0.362 -0.000) 0.362 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 12.716 21.335 0.000) 24.837 1.354 ( 3.925 25.227 0.000) 25.531 2.244 ( -1.684 -5.405 -0.000) 5.661 2.382 ( 18.014 30.794 0.000) 35.676 2.465 ( 1.456 3.244 0.000) 3.556 2.610 ( -4.452 -2.361 -0.000) 5.039 3.765 ( -2.422 -2.663 -0.000) 3.600 3.949 ( 4.128 1.261 0.000) 4.316 4.056 ( -0.056 1.971 0.000) 1.972 4.090 ( 1.260 1.126 0.000) 1.690 4.318 ( 1.033 0.987 0.000) 1.429 4.552 ( 4.420 10.657 0.000) 11.537 6.732 ( 2.737 4.165 0.000) 4.984 6.935 ( -1.557 -4.886 -0.000) 5.129 7.106 ( -0.623 1.316 0.000) 1.457 7.442 ( -1.177 -5.279 -0.000) 5.409 7.559 ( -1.904 -0.460 -0.000) 1.959 7.787 ( -2.027 -2.321 -0.000) 3.081 7.885 ( -1.210 -1.186 -0.000) 1.694 7.956 ( -0.683 -0.013 -0.000) 0.683 8.004 ( -2.624 1.571 -0.000) 3.059 8.240 ( 2.278 -1.996 0.000) 3.029 8.316 ( 4.177 3.279 0.000) 5.310 12.366 ( -1.036 -3.850 -0.000) 3.987 13.476 ( 0.567 -1.384 -0.000) 1.496 13.634 ( 0.376 2.428 0.000) 2.457 13.875 ( -0.492 -0.870 -0.000) 0.999 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -0.543 9.441 0.000) 9.457 1.913 ( 11.656 14.783 0.000) 18.825 2.048 ( -3.853 -5.432 -0.000) 6.660 2.399 ( -4.536 -0.578 -0.000) 4.573 2.459 ( -5.242 0.320 -0.000) 5.252 3.170 ( 8.621 8.303 0.000) 11.969 3.691 ( 0.652 1.069 0.000) 1.252 4.057 ( 3.751 -0.150 0.000) 3.754 4.109 ( 0.669 2.105 0.000) 2.209 4.158 ( 2.554 1.867 0.000) 3.164 4.374 ( 1.993 1.320 0.000) 2.390 4.945 ( 8.038 12.788 0.000) 15.105 6.803 ( -0.938 -3.565 -0.000) 3.686 6.877 ( 1.270 2.754 0.000) 3.033 7.104 ( -1.540 1.320 -0.000) 2.028 7.323 ( -0.469 -3.841 -0.000) 3.870 7.488 ( -3.399 -0.772 -0.000) 3.485 7.662 ( -4.616 -3.605 -0.000) 5.857 7.836 ( -2.223 -1.543 -0.000) 2.706 7.853 ( -1.010 0.449 -0.000) 1.105 8.112 ( 2.688 3.368 0.000) 4.309 8.208 ( 0.004 -2.408 -0.000) 2.408 8.492 ( 5.572 2.305 0.000) 6.030 12.294 ( 0.978 -2.291 -0.000) 2.491 13.477 ( 1.501 -0.587 0.000) 1.612 13.701 ( 0.975 2.417 0.000) 2.606 13.838 ( -0.779 -1.218 -0.000) 1.446 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -9.606 -1.418 -0.000) 9.710 1.832 ( -4.923 -4.528 -0.000) 6.689 2.129 ( -5.772 -2.449 -0.000) 6.270 2.488 ( 4.116 7.356 0.000) 8.429 2.520 ( 3.989 8.682 0.000) 9.555 3.151 ( -4.275 -6.516 -0.000) 7.793 3.869 ( 5.546 4.475 0.000) 7.126 4.076 ( 0.536 -1.503 -0.000) 1.596 4.171 ( 1.680 0.688 0.000) 1.815 4.242 ( 1.943 0.956 0.000) 2.165 4.445 ( 1.699 1.305 0.000) 2.143 5.315 ( 7.393 5.500 0.000) 9.215 6.760 ( -0.806 1.297 0.000) 1.527 6.890 ( -1.175 0.333 -0.000) 1.222 7.047 ( -3.314 -2.649 -0.000) 4.243 7.265 ( -1.516 -0.835 -0.000) 1.731 7.457 ( -3.692 -3.308 -0.000) 4.957 7.527 ( 2.538 3.897 0.000) 4.651 7.780 ( -1.037 -0.541 -0.000) 1.170 7.872 ( -0.364 -0.142 -0.000) 0.391 8.153 ( -0.300 -1.779 -0.000) 1.804 8.212 ( 1.275 1.905 0.000) 2.293 8.621 ( 3.980 0.350 0.000) 3.995 12.310 ( 2.969 -0.890 0.000) 3.100 13.506 ( 1.378 0.202 0.000) 1.393 13.758 ( 0.904 0.374 0.000) 0.978 13.803 ( -0.452 -0.268 -0.000) 0.525 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -5.368 5.368 -0.000) 7.592 1.737 ( -1.161 1.161 -0.000) 1.642 2.005 ( -0.435 0.435 -0.000) 0.616 2.568 ( -3.600 3.600 -0.000) 5.090 2.831 ( -0.628 0.628 -0.000) 0.888 2.909 ( 1.775 -1.775 0.000) 2.511 4.014 ( 0.982 -0.982 0.000) 1.389 4.029 ( 0.881 -0.881 0.000) 1.246 4.195 ( 0.705 -0.705 0.000) 0.997 4.271 ( 0.464 -0.464 0.000) 0.656 4.479 ( -0.051 0.051 -0.000) 0.072 5.450 ( 2.917 -2.917 0.000) 4.125 6.779 ( -2.744 2.744 -0.000) 3.881 6.907 ( -0.939 0.939 -0.000) 1.329 6.938 ( 0.148 -0.148 0.000) 0.209 7.238 ( -0.321 0.321 -0.000) 0.453 7.354 ( -0.624 0.624 -0.000) 0.883 7.689 ( -0.016 0.016 -0.000) 0.022 7.753 ( 0.837 -0.837 0.000) 1.183 7.815 ( -0.737 0.737 -0.000) 1.043 8.138 ( 0.321 -0.321 0.000) 0.453 8.244 ( -0.302 0.302 -0.000) 0.427 8.667 ( 1.844 -1.844 0.000) 2.608 12.339 ( 2.096 -2.096 0.000) 2.964 13.527 ( 0.044 -0.044 0.000) 0.062 13.757 ( 1.591 -1.591 0.000) 2.250 13.808 ( -0.853 0.853 -0.000) 1.207 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 0.000 18.517 0.952) 18.541 1.878 ( 0.000 14.421 5.095) 15.295 2.163 ( 0.000 -1.941 1.768) 2.626 2.529 ( 0.000 2.758 0.130) 2.761 2.630 ( -0.000 0.653 -0.772) 1.011 2.891 ( 0.000 20.176 7.078) 21.381 3.729 ( -0.000 -2.574 -0.621) 2.647 3.897 ( -0.000 0.103 -1.055) 1.060 4.090 ( -0.000 1.995 -0.796) 2.148 4.108 ( 0.000 0.276 1.292) 1.321 4.324 ( 0.000 0.497 0.158) 0.521 4.800 ( 0.000 14.805 1.454) 14.876 6.772 ( -0.000 0.912 -1.134) 1.455 6.893 ( 0.000 -1.617 4.475) 4.758 7.193 ( 0.000 2.865 2.145) 3.579 7.329 ( 0.000 -5.676 0.497) 5.697 7.562 ( -0.000 0.528 -2.291) 2.352 7.752 ( -0.000 -2.834 -0.150) 2.838 7.870 ( -0.000 -0.275 -2.209) 2.226 7.970 ( -0.000 2.521 -2.409) 3.487 8.084 ( 0.000 -2.333 0.820) 2.473 8.152 ( 0.000 0.242 0.660) 0.702 8.289 ( 0.000 -0.086 0.163) 0.184 12.248 ( -0.000 -5.032 -2.156) 5.475 13.443 ( 0.000 -1.811 1.068) 2.103 13.685 ( -0.000 2.525 -0.106) 2.527 13.845 ( -0.000 -0.925 -1.163) 1.486 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -0.345 -6.020 3.767) 7.110 1.987 ( 5.230 13.551 -2.848) 14.802 2.242 ( -8.426 7.032 -1.048) 11.025 2.534 ( -4.477 0.864 1.436) 4.780 2.614 ( -2.853 4.868 -0.135) 5.644 3.181 ( 2.883 1.076 2.503) 3.967 3.718 ( 1.597 2.305 1.276) 3.081 3.932 ( 4.255 -1.885 -1.282) 4.827 4.114 ( 0.435 0.157 -0.538) 0.709 4.149 ( 1.728 1.559 0.099) 2.329 4.351 ( 1.914 0.383 0.103) 1.954 5.090 ( 2.437 8.335 0.478) 8.697 6.760 ( 0.555 0.088 -0.813) 0.989 6.930 ( 0.311 1.639 2.761) 3.226 7.219 ( -3.690 2.707 0.823) 4.650 7.246 ( 1.335 -1.996 0.937) 2.578 7.523 ( -3.865 -1.292 -3.486) 5.363 7.700 ( -1.334 -0.870 2.043) 2.590 7.854 ( -1.323 -0.970 -0.019) 1.641 7.899 ( -2.917 -1.745 0.336) 3.416 8.058 ( -1.235 1.043 -4.050) 4.360 8.198 ( 3.375 0.289 2.319) 4.105 8.367 ( 6.375 -0.697 -0.263) 6.418 12.174 ( 2.143 -3.562 -0.922) 4.258 13.434 ( 1.848 -0.797 1.160) 2.323 13.733 ( -0.085 2.009 -0.815) 2.170 13.815 ( -0.285 -1.473 -0.260) 1.523 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 0.826 -1.012 2.345) 2.685 2.011 ( -13.942 -0.164 -1.567) 14.031 2.222 ( -6.465 0.418 -2.201) 6.843 2.485 ( 4.272 4.405 -1.576) 6.336 2.721 ( -1.804 6.037 -2.486) 6.773 3.104 ( -2.819 -4.822 3.758) 6.733 3.857 ( 4.584 2.291 2.163) 5.562 3.970 ( 4.252 -3.276 -0.915) 5.445 4.123 ( 0.937 -0.778 -1.528) 1.954 4.214 ( 1.979 0.506 0.027) 2.043 4.418 ( 2.915 0.693 -0.244) 3.006 5.211 ( 5.094 -3.386 -0.549) 6.141 6.829 ( 0.878 3.815 -1.594) 4.227 6.926 ( -0.889 0.290 2.500) 2.670 7.132 ( -6.914 1.031 -0.055) 6.991 7.293 ( -0.082 1.340 0.115) 1.348 7.445 ( -1.084 0.278 -2.810) 3.024 7.607 ( -3.623 -0.015 3.434) 4.992 7.773 ( -1.198 -2.108 -0.674) 2.517 7.883 ( -2.145 0.563 -1.081) 2.467 8.065 ( 2.518 -0.473 -2.083) 3.302 8.282 ( 2.141 1.196 3.490) 4.266 8.467 ( 6.077 -2.616 -1.159) 6.717 12.186 ( 4.117 -2.280 0.415) 4.725 13.485 ( 2.876 0.705 1.418) 3.283 13.724 ( -0.852 -2.209 -0.844) 2.513 13.807 ( 0.224 0.932 -0.507) 1.084 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -6.539 6.539 -2.222) 9.510 1.837 ( -1.759 1.759 0.734) 2.594 2.059 ( -2.672 2.672 1.382) 4.023 2.675 ( -2.222 2.222 -6.906) 7.587 2.731 ( 4.096 -4.096 -4.318) 7.226 2.992 ( -3.586 3.586 8.081) 9.540 3.946 ( 3.258 -3.258 -0.189) 4.611 3.968 ( 2.073 -2.073 2.212) 3.673 4.123 ( 1.417 -1.417 -2.418) 3.141 4.240 ( 0.864 -0.864 -0.011) 1.223 4.463 ( 0.802 -0.802 -0.545) 1.259 5.218 ( 7.540 -7.540 -1.002) 10.710 6.867 ( 1.128 -1.128 0.888) 1.825 6.972 ( -2.816 2.816 -1.639) 4.306 7.029 ( -5.371 5.371 0.302) 7.602 7.313 ( -2.180 2.180 2.394) 3.903 7.392 ( -0.790 0.790 -0.062) 1.118 7.663 ( 0.692 -0.692 -3.438) 3.575 7.690 ( -0.289 0.289 0.474) 0.626 7.847 ( -1.789 1.789 -1.089) 2.754 8.100 ( 1.986 -1.986 -0.509) 2.854 8.318 ( -0.097 0.097 4.339) 4.341 8.503 ( 4.632 -4.632 -1.727) 6.775 12.212 ( 3.389 -3.389 0.986) 4.893 13.544 ( 0.147 -0.147 1.929) 1.941 13.669 ( 1.923 -1.923 -1.039) 2.911 13.823 ( -0.524 0.524 -0.920) 1.182 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 0.000 -7.459 2.737) 7.945 2.106 ( -0.000 9.946 -5.768) 11.498 2.364 ( -0.000 -3.121 -1.839) 3.623 2.606 ( 0.000 -1.889 0.686) 2.010 2.669 ( -0.000 -0.603 -3.232) 3.288 3.191 ( 0.000 -1.748 2.294) 2.884 3.740 ( -0.000 0.057 -0.587) 0.590 3.830 ( 0.000 -0.720 0.526) 0.892 4.093 ( 0.000 -1.320 0.358) 1.368 4.150 ( -0.000 1.220 -1.122) 1.658 4.332 ( 0.000 0.024 0.002) 0.024 5.100 ( -0.000 -5.459 -1.001) 5.550 6.757 ( -0.000 2.478 -1.765) 3.043 6.998 ( 0.000 0.274 1.089) 1.123 7.254 ( 0.000 2.620 0.428) 2.655 7.318 ( -0.000 0.209 -0.706) 0.737 7.487 ( -0.000 -0.400 -1.408) 1.463 7.743 ( 0.000 0.767 2.265) 2.391 7.794 ( -0.000 -0.803 -2.698) 2.815 7.912 ( 0.000 -3.854 3.616) 5.285 8.100 ( -0.000 1.492 -1.806) 2.343 8.162 ( 0.000 -0.058 0.135) 0.147 8.276 ( 0.000 0.104 0.641) 0.650 12.103 ( 0.000 0.098 1.050) 1.054 13.428 ( 0.000 0.477 0.841) 0.967 13.735 ( -0.000 -0.718 -0.969) 1.206 13.802 ( 0.000 0.012 0.443) 0.443 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 3.121 -3.857 -3.310) 5.964 2.114 ( -8.539 -8.348 -6.394) 13.546 2.290 ( -0.659 3.531 -4.869) 6.051 2.478 ( -2.873 -1.671 0.824) 3.424 2.638 ( 0.943 -3.647 -3.655) 5.249 3.158 ( 2.909 -4.136 1.089) 5.173 3.756 ( 2.380 -2.007 -2.409) 3.936 3.864 ( 3.402 0.479 2.520) 4.261 4.064 ( 0.552 -2.012 0.284) 2.105 4.183 ( 0.748 0.727 -1.592) 1.903 4.357 ( 2.283 -0.105 -0.463) 2.332 4.927 ( 2.983 -12.015 -2.867) 12.707 6.798 ( 1.367 -0.654 -0.902) 1.763 7.033 ( -1.724 4.401 -2.292) 5.253 7.251 ( -3.770 -0.433 -1.815) 4.206 7.338 ( 0.949 3.100 0.619) 3.301 7.471 ( -1.716 1.542 -0.124) 2.310 7.735 ( -2.483 -2.523 2.786) 4.505 7.764 ( -0.909 0.380 1.790) 2.043 7.881 ( 2.762 -0.346 -0.550) 2.837 8.006 ( -4.645 -0.960 -0.589) 4.780 8.245 ( 4.880 -0.279 0.003) 4.888 8.335 ( 3.050 -0.103 1.065) 3.232 12.143 ( 1.379 1.399 3.052) 3.630 13.475 ( 2.270 1.647 0.923) 2.953 13.683 ( -1.307 -2.808 -0.370) 3.119 13.814 ( 0.213 0.716 -0.151) 0.762 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 2.178 -2.178 -8.960) 9.474 1.819 ( 2.774 -2.774 -6.982) 8.009 2.245 ( -2.581 2.581 0.685) 3.714 2.534 ( -0.203 0.203 -2.204) 2.223 2.560 ( 1.822 -1.822 -4.094) 4.838 3.144 ( 4.943 -4.943 0.060) 6.991 3.757 ( 2.229 -2.229 -2.494) 4.020 3.925 ( 2.387 -2.387 2.745) 4.351 4.040 ( 1.228 -1.228 -0.125) 1.741 4.200 ( 0.291 -0.291 -1.659) 1.710 4.392 ( 1.576 -1.576 -1.152) 2.509 4.814 ( 9.112 -9.112 -3.472) 13.346 6.802 ( 1.967 -1.967 -0.266) 2.794 7.056 ( -3.305 3.305 -3.627) 5.916 7.215 ( -2.938 2.938 -1.499) 4.417 7.398 ( -0.365 0.365 -0.194) 0.552 7.458 ( -1.351 1.351 2.247) 2.949 7.665 ( -1.540 1.540 1.168) 2.471 7.764 ( -1.454 1.454 3.340) 3.922 7.909 ( -1.555 1.555 -0.176) 2.206 7.944 ( 2.570 -2.570 -2.245) 4.272 8.301 ( 3.787 -3.787 0.417) 5.372 8.363 ( 0.759 -0.759 1.405) 1.768 12.178 ( 0.023 -0.023 3.784) 3.784 13.572 ( 0.475 -0.475 1.960) 2.072 13.584 ( 0.886 -0.886 -1.152) 1.702 13.826 ( -0.303 0.303 -0.480) 0.643 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -7.118 4.059 -0.980) 8.252 1.863 ( -8.025 -2.013 2.163) 8.551 2.167 ( 4.017 -3.252 3.640) 6.322 2.437 ( 1.004 -0.755 1.773) 2.173 2.530 ( -2.356 -3.319 4.286) 5.911 3.234 ( -2.136 2.541 -0.110) 3.322 3.759 ( -3.902 3.840 3.750) 6.636 4.004 ( 0.006 4.268 -2.640) 5.018 4.078 ( -1.720 -0.082 -0.885) 1.936 4.187 ( -0.991 2.005 1.128) 2.505 4.393 ( -0.816 2.279 0.896) 2.581 4.986 ( -11.735 7.429 2.023) 14.036 6.831 ( 1.064 2.520 0.513) 2.783 6.930 ( -0.011 -2.465 2.948) 3.842 7.138 ( 1.307 -3.917 1.116) 4.277 7.352 ( 2.679 0.352 1.170) 2.945 7.445 ( 2.796 -2.073 -1.787) 3.912 7.663 ( 0.189 -5.332 0.055) 5.335 7.812 ( 0.968 -0.872 -3.460) 3.697 7.866 ( 1.112 -3.239 0.766) 3.509 7.975 ( -2.441 2.988 -0.410) 3.880 8.328 ( -0.792 3.881 2.239) 4.550 8.439 ( -1.789 3.719 -2.477) 4.814 12.235 ( 0.876 1.768 -2.617) 3.277 13.533 ( 1.176 2.773 1.579) 3.401 13.658 ( -2.674 -0.790 -1.334) 3.091 13.818 ( 0.699 -0.360 -0.551) 0.960 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -0.000 -11.538 -11.875) 16.557 1.665 ( -0.000 -20.319 -15.060) 25.292 2.310 ( -0.000 2.941 -1.578) 3.337 2.458 ( 0.000 -3.681 0.398) 3.702 2.535 ( -0.000 -10.472 -6.305) 12.224 2.702 ( -0.000 -11.548 -8.960) 14.616 3.768 ( 0.000 2.623 1.126) 2.855 3.857 ( 0.000 -0.762 1.670) 1.835 4.032 ( 0.000 -1.789 0.909) 2.007 4.146 ( -0.000 0.269 -2.699) 2.712 4.317 ( -0.000 -0.678 -0.393) 0.784 4.563 ( -0.000 -11.741 -3.094) 12.142 6.728 ( -0.000 -2.354 -1.337) 2.707 7.064 ( -0.000 4.162 -4.923) 6.447 7.197 ( -0.000 -2.185 -3.358) 4.006 7.424 ( 0.000 3.603 2.179) 4.211 7.513 ( 0.000 -0.041 2.060) 2.061 7.793 ( 0.000 1.246 2.033) 2.384 7.844 ( 0.000 1.683 2.411) 2.940 7.863 ( 0.000 -0.329 1.971) 1.998 8.051 ( 0.000 -3.417 0.991) 3.558 8.198 ( 0.000 1.452 1.088) 1.815 8.300 ( -0.000 0.287 -1.803) 1.826 12.275 ( 0.000 3.737 4.610) 5.934 13.501 ( -0.000 2.161 -0.124) 2.164 13.637 ( -0.000 -2.558 -0.232) 2.569 13.826 ( 0.000 0.243 0.861) 0.895 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 7.527 -7.527 -20.127) 22.769 1.302 ( 9.771 -9.771 -16.965) 21.881 2.309 ( 15.877 -15.877 -17.554) 28.501 2.328 ( -1.727 1.727 0.439) 2.482 2.466 ( 5.912 -5.912 -7.280) 11.086 2.634 ( -2.430 2.430 2.098) 4.026 3.783 ( -1.944 1.944 1.123) 2.970 3.875 ( 1.908 -1.908 1.712) 3.195 4.007 ( 0.694 -0.694 0.757) 1.240 4.151 ( -0.175 0.175 -3.300) 3.309 4.316 ( 0.969 -0.969 -0.786) 1.579 4.428 ( 5.703 -5.703 -2.325) 8.394 6.705 ( 1.379 -1.379 -1.934) 2.746 7.094 ( -2.020 2.020 -3.814) 4.765 7.182 ( 1.167 -1.167 -3.763) 4.109 7.466 ( -1.592 1.592 2.593) 3.434 7.511 ( 0.175 -0.175 3.119) 3.129 7.780 ( -1.733 1.733 3.170) 4.007 7.868 ( -1.103 1.103 1.810) 2.390 7.923 ( -0.259 0.259 0.540) 0.652 7.949 ( 0.337 -0.337 1.146) 1.242 8.228 ( 0.879 -0.879 2.732) 3.001 8.313 ( 0.727 -0.727 -2.965) 3.138 12.320 ( -1.814 1.814 5.024) 5.642 13.556 ( -0.344 0.344 -0.849) 0.979 13.575 ( 0.633 -0.633 0.901) 1.269 13.833 ( -0.070 0.070 0.382) 0.394 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 1.757 -4.126 -1.794) 4.830 1.982 ( 2.331 -5.001 3.592) 6.584 2.091 ( -0.580 -0.797 -1.884) 2.126 2.446 ( 0.869 -3.867 -0.758) 4.035 2.604 ( 4.376 -0.384 -2.892) 5.259 3.214 ( -2.649 -2.538 0.724) 3.740 3.850 ( 4.126 5.288 -3.980) 7.800 3.985 ( -1.781 4.467 2.839) 5.584 4.102 ( 0.485 0.085 0.799) 0.939 4.205 ( 0.656 2.498 -0.399) 2.613 4.406 ( 0.417 2.675 -0.311) 2.725 5.184 ( 5.924 5.464 -0.646) 8.085 6.784 ( -1.424 1.590 -0.796) 2.278 6.961 ( 1.342 -1.294 -1.344) 2.298 7.122 ( -0.273 -6.440 0.047) 6.446 7.304 ( -1.345 2.146 -1.301) 2.847 7.397 ( -1.495 -1.804 2.282) 3.271 7.673 ( 0.715 -6.482 -2.519) 6.990 7.785 ( -1.663 -2.234 3.057) 4.135 7.854 ( -0.051 -2.951 0.146) 2.955 8.020 ( 1.641 4.164 0.281) 4.484 8.336 ( 0.195 4.856 -2.489) 5.460 8.460 ( 0.144 4.178 2.053) 4.657 12.217 ( -0.888 3.711 1.016) 3.948 13.513 ( -0.552 3.272 -1.205) 3.530 13.705 ( 1.436 -0.897 1.058) 1.996 13.802 ( -0.675 -0.383 0.265) 0.820 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 1.997 -11.646 0.831) 11.845 1.887 ( -0.660 1.041 -4.866) 5.019 2.053 ( -0.398 -6.141 1.252) 6.280 2.510 ( 2.343 4.573 3.240) 6.075 2.683 ( -0.072 2.070 3.556) 4.115 3.065 ( 0.727 -6.892 -3.286) 7.670 3.989 ( -0.745 3.019 -0.681) 3.183 4.038 ( -0.477 3.816 -0.680) 3.905 4.104 ( -1.318 0.672 1.462) 2.080 4.252 ( -0.269 1.412 0.133) 1.443 4.458 ( 0.041 1.485 0.362) 1.529 5.329 ( -3.694 6.752 0.532) 7.715 6.835 ( 3.253 1.174 0.762) 3.542 6.937 ( -0.912 -1.918 -1.267) 2.473 6.974 ( 0.890 -5.973 0.683) 6.078 7.335 ( 0.880 1.149 -3.313) 3.616 7.387 ( -0.359 -0.393 1.563) 1.651 7.565 ( 1.568 -3.244 2.135) 4.188 7.711 ( -0.837 -2.343 0.407) 2.521 7.801 ( 0.706 -2.338 0.648) 2.527 8.121 ( -0.658 3.471 0.243) 3.542 8.424 ( 0.022 2.686 -5.421) 6.050 8.517 ( -1.925 3.089 3.692) 5.184 12.283 ( -1.470 3.794 -0.548) 4.106 13.582 ( 0.614 2.767 -2.330) 3.669 13.681 ( -1.765 -0.679 1.992) 2.747 13.793 ( 0.607 -0.488 0.411) 0.880 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -0.000 -0.000 -28.006) 28.006 0.553 ( -0.000 -0.000 -28.006) 28.006 0.987 ( -0.000 -0.000 -49.870) 49.870 2.379 ( 0.000 0.000 0.498) 0.498 2.379 ( 0.000 0.000 0.498) 0.498 2.733 ( 0.000 0.000 1.700) 1.700 3.854 ( 0.000 0.000 0.760) 0.760 3.854 ( 0.000 0.000 0.760) 0.760 4.010 ( 0.000 0.000 1.233) 1.233 4.088 ( -0.000 -0.000 -3.274) 3.274 4.286 ( -0.000 -0.000 -0.322) 0.322 4.286 ( -0.000 -0.000 -0.322) 0.322 6.648 ( -0.000 -0.000 -1.193) 1.193 7.079 ( -0.000 -0.000 -2.233) 2.233 7.079 ( -0.000 -0.000 -2.233) 2.233 7.571 ( 0.000 0.000 2.771) 2.771 7.571 ( 0.000 0.000 2.771) 2.771 7.895 ( -0.000 -0.000 -1.053) 1.053 7.895 ( -0.000 -0.000 -1.053) 1.053 7.938 ( 0.000 0.000 1.187) 1.187 7.950 ( 0.000 0.000 6.296) 6.296 8.212 ( -0.000 -0.000 -5.314) 5.314 8.280 ( 0.000 0.000 2.262) 2.262 12.449 ( 0.000 0.000 3.264) 3.264 13.569 ( 0.000 0.000 0.313) 0.313 13.569 ( 0.000 0.000 0.313) 0.313 13.829 ( -0.000 -0.000 -0.399) 0.399 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 10.440 10.440 -4.498) 15.435 1.572 ( 14.851 14.851 -0.666) 21.013 2.193 ( -4.174 -4.174 -1.902) 6.202 2.445 ( -1.220 -1.220 -1.642) 2.382 2.502 ( -4.203 -4.203 0.130) 5.946 2.935 ( 18.316 18.316 -7.506) 26.969 3.711 ( -1.849 -1.849 0.120) 2.618 4.017 ( 3.000 3.000 1.476) 4.492 4.060 ( 1.119 1.119 0.641) 1.708 4.134 ( 1.449 1.449 -1.340) 2.448 4.351 ( 1.444 1.444 -0.681) 2.153 4.713 ( 9.811 9.811 -1.360) 13.941 6.799 ( 3.437 3.437 0.246) 4.866 6.912 ( -3.264 -3.264 -2.655) 5.325 7.119 ( -0.719 -0.719 -2.495) 2.695 7.398 ( -2.613 -2.613 0.139) 3.698 7.511 ( -1.795 -1.795 0.471) 2.582 7.722 ( -3.037 -3.037 1.185) 4.455 7.853 ( -0.789 -0.789 0.402) 1.186 7.890 ( -2.854 -2.854 -0.503) 4.067 7.995 ( 1.931 1.931 4.082) 4.911 8.268 ( 0.437 0.437 -1.845) 1.945 8.411 ( 4.128 4.128 0.783) 5.891 12.313 ( -1.520 -1.520 2.322) 3.164 13.505 ( 0.012 0.012 -2.003) 2.003 13.644 ( 1.563 1.563 1.257) 2.543 13.848 ( -0.626 -0.626 1.064) 1.384 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -2.880 -2.880 0.607) 4.118 1.998 ( -5.505 -5.505 -4.345) 8.916 2.073 ( 5.960 5.960 4.990) 9.795 2.378 ( 1.535 1.535 -2.916) 3.636 2.432 ( 1.844 1.844 -2.062) 3.325 3.243 ( -2.394 -2.394 0.334) 3.403 3.789 ( 5.522 5.522 -2.962) 8.352 4.084 ( 0.027 0.027 0.735) 0.736 4.126 ( 2.055 2.055 1.621) 3.328 4.214 ( 1.941 1.941 -0.463) 2.784 4.419 ( 1.633 1.633 -0.519) 2.366 5.148 ( 9.789 9.789 -0.669) 13.860 6.798 ( -1.852 -1.852 -2.502) 3.622 6.888 ( 0.317 0.317 -0.186) 0.486 7.078 ( -1.609 -1.609 0.842) 2.426 7.309 ( -1.583 -1.583 -1.479) 2.684 7.451 ( 0.593 0.593 0.893) 1.225 7.554 ( -4.726 -4.726 0.111) 6.684 7.801 ( -1.374 -1.374 -0.408) 1.986 7.853 ( -0.076 -0.076 1.508) 1.511 8.070 ( 1.747 1.747 3.906) 4.622 8.297 ( 0.774 0.774 -5.558) 5.665 8.563 ( 2.980 2.980 2.183) 4.746 12.301 ( 0.859 0.859 1.113) 1.647 13.522 ( 0.661 0.661 -2.182) 2.374 13.710 ( 1.479 1.479 2.016) 2.906 13.815 ( -0.847 -0.847 0.450) 1.280 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -4.406 -4.406 0.042) 6.231 1.803 ( -2.740 -2.740 -4.605) 6.018 2.022 ( -2.777 -2.777 1.301) 4.137 2.535 ( 1.714 1.714 -2.638) 3.582 2.683 ( 8.743 8.743 1.367) 12.439 3.016 ( -7.028 -7.028 1.829) 10.106 3.987 ( 3.269 3.269 -1.665) 4.914 4.068 ( -0.888 -0.888 -0.123) 1.262 4.182 ( 0.664 0.664 1.487) 1.759 4.268 ( 0.586 0.586 0.102) 0.834 4.470 ( 0.694 0.694 -0.063) 0.984 5.440 ( 3.722 3.722 0.073) 5.264 6.766 ( -0.004 -0.004 -1.863) 1.863 6.881 ( 0.121 0.121 0.251) 0.304 6.972 ( -2.482 -2.482 0.853) 3.612 7.272 ( -0.210 -0.210 -3.060) 3.074 7.381 ( -2.879 -2.879 -0.379) 4.089 7.591 ( 4.829 4.829 3.220) 7.550 7.766 ( -0.380 -0.380 -0.022) 0.538 7.780 ( -3.419 -3.419 5.446) 7.283 8.142 ( 1.289 1.289 -0.734) 1.965 8.320 ( 0.251 0.251 -6.805) 6.815 8.649 ( 1.054 1.054 2.709) 3.091 12.351 ( 0.972 0.972 0.161) 1.385 13.547 ( 0.404 0.404 -2.412) 2.479 13.755 ( 0.612 0.612 2.508) 2.653 13.786 ( -0.441 -0.441 0.334) 0.708 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.000 24.511 0.000) 24.511 1.338 ( 0.000 28.380 0.000) 28.380 2.128 ( 0.000 41.451 0.000) 41.451 2.271 ( -0.000 -6.396 -0.000) 6.396 2.468 ( 0.000 3.066 0.000) 3.066 2.660 ( -0.000 -1.954 -0.000) 1.954 3.801 ( -0.000 -2.903 -0.000) 2.903 3.892 ( 0.000 1.095 0.000) 1.095 4.062 ( 0.000 1.506 0.000) 1.506 4.072 ( 0.000 1.235 0.000) 1.235 4.307 ( 0.000 0.898 0.000) 0.898 4.508 ( 0.000 10.882 0.000) 10.882 6.701 ( 0.000 4.287 0.000) 4.287 6.953 ( -0.000 -5.767 -0.000) 5.767 7.112 ( 0.000 2.451 0.000) 2.451 7.454 ( -0.000 -6.019 -0.000) 6.019 7.580 ( -0.000 -0.314 -0.000) 0.314 7.812 ( -0.000 -2.441 -0.000) 2.441 7.898 ( -0.000 -0.476 -0.000) 0.476 7.939 ( 0.000 2.451 0.000) 2.451 8.111 ( 0.000 2.024 0.000) 2.024 8.145 ( -0.000 -2.203 -0.000) 2.203 8.282 ( 0.000 0.205 0.000) 0.205 12.377 ( -0.000 -4.607 -0.000) 4.607 13.468 ( -0.000 -1.809 -0.000) 1.809 13.633 ( 0.000 2.400 0.000) 2.400 13.880 ( -0.000 -0.802 -0.000) 0.802 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 8.605 18.250 0.000) 20.177 1.818 ( -1.217 16.125 0.000) 16.171 2.114 ( -2.509 -3.480 -0.000) 4.290 2.488 ( -3.532 1.602 -0.000) 3.878 2.580 ( -5.139 -0.365 -0.000) 5.152 2.945 ( 10.810 18.850 0.000) 21.730 3.711 ( -1.759 -2.060 -0.000) 2.709 3.964 ( 4.488 -0.018 0.000) 4.488 4.101 ( 0.215 1.918 0.000) 1.930 4.112 ( 1.691 1.166 0.000) 2.054 4.337 ( 1.347 0.771 0.000) 1.553 4.823 ( 3.681 14.478 0.000) 14.939 6.811 ( 0.288 -0.812 -0.000) 0.862 6.841 ( 1.454 0.469 0.000) 1.528 7.148 ( -2.057 2.592 -0.000) 3.309 7.324 ( 0.057 -5.603 -0.000) 5.603 7.559 ( -2.643 0.344 -0.000) 2.665 7.732 ( -2.191 -2.853 -0.000) 3.597 7.868 ( -1.732 -0.484 -0.000) 1.799 7.935 ( -5.244 -1.784 -0.000) 5.539 8.062 ( 1.681 3.465 0.000) 3.851 8.190 ( 1.805 -2.597 0.000) 3.163 8.365 ( 6.104 1.332 0.000) 6.247 12.276 ( 0.615 -4.585 -0.000) 4.626 13.445 ( 1.313 -1.443 0.000) 1.951 13.689 ( 0.289 2.722 0.000) 2.737 13.852 ( -0.506 -1.359 -0.000) 1.450 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -2.147 -3.760 -0.000) 4.330 2.006 ( -10.273 1.749 -0.000) 10.420 2.184 ( 3.176 8.603 0.000) 9.171 2.406 ( -2.953 1.730 -0.000) 3.423 2.548 ( -2.923 8.217 0.000) 8.721 3.198 ( 0.082 -4.060 -0.000) 4.061 3.759 ( 4.324 4.368 0.000) 6.147 4.035 ( 3.579 -1.954 0.000) 4.078 4.140 ( 1.073 0.841 0.000) 1.364 4.192 ( 2.608 1.279 0.000) 2.905 4.399 ( 2.565 1.136 0.000) 2.805 5.171 ( 5.774 7.423 0.000) 9.404 6.769 ( -0.138 1.058 0.000) 1.067 6.911 ( -0.288 0.307 -0.000) 0.421 7.123 ( -4.170 0.094 -0.000) 4.171 7.276 ( 1.174 -0.101 0.000) 1.179 7.480 ( -2.433 0.101 -0.000) 2.436 7.594 ( -5.274 -2.734 -0.000) 5.940 7.807 ( -1.485 -1.256 -0.000) 1.945 7.874 ( -0.387 1.226 0.000) 1.286 8.150 ( 0.733 -2.874 -0.000) 2.966 8.180 ( 1.702 2.954 0.000) 3.410 8.513 ( 6.336 -0.343 0.000) 6.346 12.241 ( 3.313 -2.733 0.000) 4.294 13.466 ( 2.310 -0.317 0.000) 2.331 13.746 ( 0.277 1.432 0.000) 1.458 13.811 ( -0.317 -1.166 -0.000) 1.209 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -9.727 4.069 -0.000) 10.543 1.783 ( -4.218 0.159 -0.000) 4.221 2.071 ( -6.300 -2.724 -0.000) 6.864 2.645 ( -1.746 7.672 0.000) 7.869 2.697 ( 6.236 7.488 0.000) 9.744 2.993 ( -4.612 -8.300 -0.000) 9.496 3.935 ( 4.765 1.841 0.000) 5.109 4.027 ( 0.991 -3.219 -0.000) 3.368 4.172 ( 1.424 -0.531 0.000) 1.520 4.249 ( 1.565 -0.159 0.000) 1.573 4.467 ( 1.348 0.715 0.000) 1.526 5.343 ( 6.474 -2.730 0.000) 7.026 6.833 ( -1.845 4.621 0.000) 4.976 6.899 ( 0.549 1.155 0.000) 1.279 7.004 ( -5.273 -0.964 -0.000) 5.360 7.259 ( -1.686 0.405 -0.000) 1.734 7.403 ( -3.767 -1.696 -0.000) 4.132 7.618 ( 4.593 4.286 0.000) 6.282 7.762 ( -0.865 -1.748 -0.000) 1.950 7.856 ( -2.237 -0.828 -0.000) 2.385 8.125 ( 1.035 -0.916 0.000) 1.382 8.246 ( 0.111 1.389 0.000) 1.393 8.599 ( 4.634 -2.478 0.000) 5.255 12.272 ( 4.097 -2.740 0.000) 4.929 13.514 ( 1.352 0.615 0.000) 1.485 13.730 ( 0.713 -2.411 -0.000) 2.514 13.817 ( -0.106 1.027 0.000) 1.033 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.000 -5.934 4.529) 7.465 1.930 ( -0.000 13.968 -2.726) 14.232 2.339 ( -0.000 9.772 -1.114) 9.835 2.579 ( 0.000 1.907 1.433) 2.386 2.652 ( -0.000 2.634 -0.596) 2.701 3.140 ( 0.000 3.907 3.089) 4.981 3.705 ( 0.000 0.594 0.346) 0.687 3.881 ( -0.000 -1.632 -0.928) 1.877 4.107 ( 0.000 -0.274 0.192) 0.334 4.132 ( -0.000 1.911 -0.530) 1.983 4.330 ( 0.000 0.101 0.077) 0.127 5.066 ( 0.000 8.807 0.531) 8.823 6.753 ( -0.000 0.157 -1.407) 1.415 6.926 ( 0.000 2.140 3.480) 4.085 7.226 ( 0.000 -1.561 1.065) 1.890 7.267 ( 0.000 2.297 1.190) 2.587 7.570 ( -0.000 -0.192 -3.601) 3.606 7.705 ( 0.000 -1.382 1.081) 1.755 7.866 ( -0.000 -0.290 -2.595) 2.611 7.943 ( 0.000 -4.901 2.226) 5.383 8.087 ( -0.000 2.918 -1.563) 3.310 8.161 ( 0.000 0.081 0.330) 0.340 8.276 ( 0.000 -1.058 0.410) 1.135 12.151 ( -0.000 -4.073 -0.999) 4.194 13.414 ( 0.000 -0.936 1.040) 1.399 13.734 ( -0.000 2.156 -0.612) 2.242 13.818 ( -0.000 -1.608 -0.288) 1.634 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.889 -2.791 1.694) 3.384 2.219 ( 0.105 7.950 -3.035) 8.510 2.301 ( -7.678 0.065 -3.148) 8.299 2.511 ( -5.039 -2.430 1.841) 5.890 2.753 ( -0.920 5.412 -4.552) 7.132 3.126 ( 0.387 -4.164 4.750) 6.329 3.775 ( 3.121 2.470 1.376) 4.211 3.877 ( 3.877 -3.187 -1.187) 5.157 4.103 ( 1.006 -1.270 -0.428) 1.676 4.181 ( 1.018 1.476 -0.580) 1.885 4.358 ( 2.405 0.352 -0.089) 2.432 5.137 ( 2.116 -3.748 -0.632) 4.350 6.812 ( 0.656 3.144 -2.743) 4.223 6.943 ( -0.641 1.395 3.347) 3.682 7.247 ( -1.653 1.813 1.009) 2.653 7.283 ( -1.513 2.744 -0.782) 3.229 7.495 ( -3.537 -0.866 -3.701) 5.192 7.685 ( -2.402 -1.014 3.813) 4.619 7.798 ( -1.299 -3.238 1.135) 3.669 7.894 ( 1.181 0.561 -1.169) 1.754 8.055 ( -2.307 -1.203 -1.993) 3.277 8.226 ( 3.052 2.002 0.620) 3.702 8.336 ( 5.998 -2.030 0.539) 6.355 12.115 ( 2.504 -1.956 0.479) 3.213 13.430 ( 2.076 0.499 1.118) 2.410 13.744 ( -0.953 -1.662 -0.813) 2.081 13.800 ( 0.428 0.716 -0.031) 0.835 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 2.481 3.982 -1.883) 5.056 2.000 ( -10.045 -1.309 -3.165) 10.613 2.197 ( -9.028 -1.389 1.026) 9.192 2.568 ( 7.155 2.757 -3.327) 8.359 2.748 ( -1.360 -3.542 -6.945) 7.914 3.066 ( -2.528 1.278 7.618) 8.127 3.863 ( 3.895 -2.372 -0.256) 4.567 3.910 ( 3.898 -1.552 1.117) 4.341 4.093 ( 1.452 -2.020 -1.284) 2.799 4.221 ( 0.826 0.305 -0.562) 1.044 4.426 ( 2.718 -0.033 -0.585) 2.780 5.067 ( 6.219 -9.279 -1.548) 11.277 6.838 ( 1.386 -1.646 0.012) 2.151 7.014 ( -1.935 5.989 -0.671) 6.329 7.164 ( -6.387 2.133 -0.299) 6.740 7.341 ( -0.316 3.274 0.701) 3.363 7.440 ( -2.996 -1.010 -0.530) 3.205 7.628 ( 0.305 1.741 1.350) 2.224 7.727 ( -1.566 -2.005 -0.202) 2.552 7.893 ( -2.307 0.529 -0.473) 2.414 8.043 ( 3.184 -1.743 -1.752) 4.031 8.311 ( 1.006 1.454 2.118) 2.759 8.392 ( 5.667 -4.429 -0.238) 7.197 12.144 ( 2.975 -1.726 1.532) 3.765 13.511 ( 2.748 1.712 1.267) 3.477 13.660 ( -0.924 -3.559 -0.339) 3.693 13.828 ( 0.038 0.866 -0.775) 1.163 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -0.000 -4.787 -4.152) 6.336 2.222 ( -0.000 -10.396 -6.662) 12.348 2.283 ( -0.000 6.596 -5.898) 8.848 2.540 ( -0.000 -4.208 0.103) 4.210 2.603 ( -0.000 -4.745 -1.223) 4.900 3.117 ( -0.000 -6.061 -1.157) 6.170 3.732 ( -0.000 -0.013 -1.233) 1.233 3.827 ( 0.000 0.038 2.019) 2.019 4.057 ( 0.000 -1.971 0.527) 2.040 4.175 ( -0.000 1.139 -1.861) 2.182 4.331 ( -0.000 -0.158 -0.149) 0.217 4.898 ( -0.000 -12.463 -3.077) 12.838 6.783 ( -0.000 -0.624 -1.195) 1.348 7.051 ( -0.000 5.011 -2.427) 5.567 7.302 ( -0.000 -1.600 -2.777) 3.205 7.321 ( 0.000 3.032 1.214) 3.266 7.488 ( 0.000 0.291 -0.009) 0.291 7.756 ( 0.000 -0.391 2.608) 2.637 7.775 ( 0.000 -0.174 0.551) 0.577 7.848 ( 0.000 -1.473 1.285) 1.955 8.093 ( 0.000 -2.012 0.405) 2.053 8.165 ( 0.000 0.030 0.734) 0.735 8.295 ( -0.000 1.764 -0.277) 1.785 12.129 ( 0.000 2.170 3.212) 3.877 13.451 ( 0.000 1.641 0.962) 1.902 13.698 ( -0.000 -2.571 -0.441) 2.609 13.811 ( -0.000 0.683 -0.057) 0.685 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 5.493 -1.379 -11.526) 12.842 1.882 ( -4.843 -12.736 -12.188) 18.282 2.307 ( -2.934 -0.566 -0.644) 3.057 2.482 ( 2.924 -1.357 -0.558) 3.271 2.560 ( 0.486 -1.320 0.483) 1.487 3.008 ( 6.580 -9.889 -7.635) 14.120 3.741 ( -0.383 0.510 -0.552) 0.844 3.863 ( 3.062 -0.608 2.195) 3.817 4.022 ( 0.518 -1.818 0.417) 1.936 4.197 ( -0.033 0.678 -2.307) 2.405 4.350 ( 2.100 -0.570 -0.791) 2.315 4.676 ( 4.065 -11.150 -4.104) 12.557 6.768 ( 1.137 -1.519 -1.155) 2.221 7.122 ( -2.909 3.162 -3.969) 5.849 7.255 ( -0.816 0.729 -2.533) 2.759 7.388 ( 1.088 1.809 1.660) 2.685 7.477 ( -0.616 -1.103 1.466) 1.935 7.704 ( -1.929 -0.250 2.937) 3.522 7.792 ( -0.958 2.156 2.273) 3.276 7.883 ( 2.235 0.770 -0.875) 2.520 7.974 ( -3.729 -2.014 0.587) 4.279 8.216 ( 4.134 -2.192 1.925) 5.059 8.347 ( 0.813 0.918 -0.711) 1.417 12.181 ( -0.197 2.041 4.443) 4.893 13.517 ( 2.240 2.194 0.744) 3.222 13.618 ( -1.614 -3.197 0.198) 3.587 13.828 ( 0.075 0.614 -0.576) 0.845 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 3.576 -3.576 1.329) 5.228 1.963 ( -5.121 5.121 -5.802) 9.280 2.068 ( 5.226 -5.226 2.288) 7.737 2.453 ( -0.308 0.308 4.719) 4.739 2.502 ( -2.807 2.807 5.329) 6.645 3.216 ( 3.659 -3.659 -2.800) 5.884 3.862 ( -5.336 5.336 4.262) 8.666 4.069 ( -0.143 0.143 -0.601) 0.634 4.082 ( -2.097 2.097 -2.846) 4.110 4.225 ( -1.544 1.544 0.668) 2.284 4.432 ( -1.363 1.363 0.858) 2.110 5.167 ( -9.129 9.129 1.265) 12.972 6.859 ( 2.160 -2.160 3.643) 4.755 6.891 ( -1.046 1.046 -0.026) 1.480 7.058 ( 3.426 -3.426 -1.147) 4.979 7.347 ( 0.763 -0.763 2.257) 2.501 7.423 ( 0.367 -0.367 -2.093) 2.157 7.558 ( 3.807 -3.807 0.726) 5.432 7.789 ( 1.603 -1.603 -4.488) 5.029 7.812 ( 1.684 -1.684 0.718) 2.487 8.049 ( -3.537 3.537 1.140) 5.131 8.390 ( -2.025 2.025 4.156) 5.048 8.503 ( -2.378 2.378 -4.054) 5.267 12.272 ( -1.627 1.627 -1.750) 2.890 13.576 ( -0.902 0.902 3.249) 3.490 13.658 ( -1.060 1.060 -3.223) 3.554 13.807 ( 0.690 -0.690 -0.327) 1.029 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.000 -7.648 -21.081) 22.425 1.259 ( -0.000 -17.019 -20.836) 26.903 2.097 ( -0.000 -18.903 -29.286) 34.857 2.371 ( -0.000 -0.525 -1.997) 2.065 2.392 ( 0.000 -2.488 0.830) 2.623 2.664 ( 0.000 1.580 2.415) 2.886 3.815 ( 0.000 1.707 1.318) 2.157 3.841 ( 0.000 -0.659 1.373) 1.523 4.001 ( 0.000 -1.080 0.857) 1.379 4.155 ( -0.000 0.689 -3.896) 3.957 4.302 ( -0.000 -0.627 -0.523) 0.817 4.370 ( -0.000 -6.690 -1.989) 6.980 6.691 ( -0.000 -1.016 -2.270) 2.486 7.124 ( -0.000 1.529 -3.967) 4.251 7.157 ( -0.000 -1.633 -3.394) 3.767 7.483 ( 0.000 2.010 3.632) 4.151 7.509 ( 0.000 -0.294 3.065) 3.079 7.810 ( 0.000 0.953 4.390) 4.492 7.882 ( 0.000 1.950 1.702) 2.588 7.892 ( -0.000 1.905 -0.297) 1.928 7.971 ( 0.000 -3.912 0.676) 3.970 8.215 ( 0.000 0.249 3.558) 3.567 8.305 ( -0.000 0.204 -3.822) 3.828 12.339 ( 0.000 2.253 5.200) 5.667 13.542 ( 0.000 1.660 0.141) 1.666 13.586 ( 0.000 -2.118 0.316) 2.141 13.833 ( -0.000 0.419 -0.041) 0.421 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -0.671 -10.794 -0.611) 10.832 1.940 ( -4.240 -1.209 -1.275) 4.589 2.052 ( 1.142 -4.338 2.503) 5.137 2.467 ( 1.610 6.008 -1.131) 6.322 2.609 ( 5.807 0.760 -3.654) 6.903 3.118 ( -4.764 -6.247 2.045) 8.118 3.956 ( 3.326 4.324 -3.271) 6.360 4.057 ( -0.895 2.104 0.984) 2.489 4.114 ( 0.511 1.295 1.981) 2.421 4.248 ( 0.629 1.510 -0.233) 1.652 4.452 ( 0.586 1.590 -0.322) 1.725 5.320 ( 4.554 7.037 -0.350) 8.390 6.811 ( -1.110 0.742 -1.712) 2.171 6.922 ( 1.366 -2.709 -1.604) 3.432 7.000 ( -2.253 -4.284 2.218) 5.324 7.333 ( -0.416 0.384 -3.002) 3.055 7.404 ( -1.268 2.393 2.857) 3.937 7.532 ( 0.985 -5.953 -1.079) 6.130 7.745 ( -2.165 -2.054 3.389) 4.516 7.796 ( -0.186 -2.335 0.281) 2.359 8.108 ( 1.881 3.703 -0.972) 4.266 8.416 ( 0.712 2.753 -5.138) 5.872 8.533 ( 0.382 2.827 4.239) 5.109 12.294 ( 0.341 3.446 0.650) 3.524 13.578 ( -0.147 2.597 -2.587) 3.669 13.688 ( 1.081 -0.472 2.591) 2.847 13.792 ( -0.531 -0.565 0.222) 0.806 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 4.706 -4.706 0.159) 6.657 1.887 ( 0.806 -0.806 -5.602) 5.717 1.968 ( 1.294 -1.294 2.453) 3.061 2.594 ( -2.688 2.688 -1.974) 4.284 2.741 ( -1.657 1.657 7.011) 7.392 2.921 ( 4.756 -4.756 -3.157) 7.431 4.023 ( -0.480 0.480 0.200) 0.708 4.087 ( -0.844 0.844 -2.991) 3.220 4.132 ( -1.543 1.543 2.721) 3.489 4.268 ( -0.239 0.239 0.139) 0.366 4.475 ( -0.241 0.241 0.154) 0.374 5.442 ( -3.225 3.225 0.240) 4.567 6.836 ( 2.540 -2.540 -2.149) 4.187 6.860 ( 0.680 -0.680 2.294) 2.487 6.942 ( -0.110 0.110 -0.312) 0.348 7.356 ( 0.566 -0.566 0.140) 0.813 7.367 ( -0.652 0.652 -6.270) 6.337 7.542 ( 0.637 -0.637 8.412) 8.460 7.666 ( 0.982 -0.982 -0.042) 1.389 7.770 ( 0.736 -0.736 0.190) 1.058 8.169 ( -1.030 1.030 -0.448) 1.524 8.456 ( -0.578 0.578 -6.895) 6.944 8.566 ( -1.480 1.480 5.035) 5.453 12.343 ( -1.701 1.701 -0.185) 2.412 13.612 ( -0.254 0.254 -3.924) 3.941 13.686 ( -0.856 0.856 3.772) 3.962 13.781 ( 0.521 -0.521 0.379) 0.829 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 0.000 20.031 0.000) 20.031 1.838 ( 0.000 15.826 0.000) 15.826 2.145 ( -0.000 -1.439 -0.000) 1.439 2.527 ( 0.000 2.410 0.000) 2.410 2.639 ( -0.000 -0.262 -0.000) 0.262 2.814 ( 0.000 23.746 0.000) 23.746 3.736 ( -0.000 -2.917 -0.000) 2.917 3.907 ( 0.000 0.067 0.000) 0.067 4.094 ( 0.000 0.831 0.000) 0.831 4.099 ( 0.000 1.892 0.000) 1.892 4.323 ( 0.000 0.556 0.000) 0.556 4.786 ( 0.000 15.007 0.000) 15.007 6.801 ( 0.000 4.930 0.000) 4.930 6.830 ( -0.000 -5.248 -0.000) 5.248 7.171 ( 0.000 3.187 0.000) 3.187 7.324 ( -0.000 -6.046 -0.000) 6.046 7.586 ( 0.000 0.816 0.000) 0.816 7.756 ( -0.000 -2.948 -0.000) 2.948 7.893 ( -0.000 -0.052 -0.000) 0.052 7.994 ( 0.000 1.461 0.000) 1.461 8.074 ( -0.000 -3.052 -0.000) 3.052 8.145 ( 0.000 1.108 0.000) 1.108 8.287 ( -0.000 -0.108 -0.000) 0.108 12.270 ( -0.000 -5.464 -0.000) 5.464 13.431 ( -0.000 -1.717 -0.000) 1.717 13.687 ( 0.000 2.695 0.000) 2.695 13.857 ( -0.000 -1.387 -0.000) 1.387 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 0.140 -5.081 -0.000) 5.083 2.017 ( 5.341 13.273 0.000) 14.307 2.260 ( -8.281 9.149 -0.000) 12.340 2.515 ( -4.556 0.018 -0.000) 4.556 2.617 ( -3.310 5.772 0.000) 6.654 3.152 ( 3.480 1.505 0.000) 3.791 3.707 ( 0.886 1.859 0.000) 2.059 3.943 ( 4.401 -1.922 0.000) 4.802 4.120 ( 1.101 0.164 0.000) 1.113 4.148 ( 1.192 1.922 0.000) 2.262 4.350 ( 1.890 0.475 0.000) 1.949 5.086 ( 2.488 8.842 0.000) 9.185 6.772 ( -0.223 0.951 0.000) 0.977 6.898 ( 1.175 1.310 0.000) 1.760 7.211 ( -3.556 2.973 -0.000) 4.635 7.237 ( 1.663 -1.651 0.000) 2.343 7.563 ( -4.146 -0.146 -0.000) 4.148 7.676 ( -2.140 -2.351 -0.000) 3.179 7.844 ( -2.467 -2.475 -0.000) 3.495 7.903 ( -1.925 -0.500 -0.000) 1.989 8.123 ( 1.509 -0.429 0.000) 1.569 8.151 ( 0.743 1.585 0.000) 1.751 8.369 ( 6.977 -0.886 0.000) 7.033 12.183 ( 2.069 -4.173 -0.000) 4.657 13.421 ( 1.735 -0.762 0.000) 1.895 13.743 ( 0.101 2.277 0.000) 2.279 13.817 ( -0.299 -1.901 -0.000) 1.924 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.361 0.412 0.000) 0.548 2.027 ( -14.032 0.419 -0.000) 14.038 2.242 ( -8.600 -1.600 -0.000) 8.748 2.504 ( 7.309 6.188 0.000) 9.577 2.748 ( -3.851 9.776 0.000) 10.507 3.061 ( -1.737 -8.219 -0.000) 8.401 3.835 ( 4.453 2.573 0.000) 5.143 3.977 ( 3.757 -3.446 0.000) 5.098 4.141 ( 1.551 -0.812 0.000) 1.751 4.212 ( 1.729 0.775 0.000) 1.894 4.420 ( 2.956 0.882 0.000) 3.084 5.217 ( 5.045 -2.944 0.000) 5.841 6.855 ( -0.666 6.149 0.000) 6.185 6.890 ( 0.500 -1.433 -0.000) 1.517 7.131 ( -6.468 1.209 -0.000) 6.580 7.295 ( -0.900 1.276 -0.000) 1.561 7.481 ( -2.689 -0.865 -0.000) 2.825 7.566 ( -1.271 0.810 -0.000) 1.507 7.778 ( -0.596 -1.742 -0.000) 1.841 7.894 ( -1.377 0.525 -0.000) 1.473 8.095 ( 1.704 -2.117 0.000) 2.718 8.238 ( 0.649 2.567 0.000) 2.647 8.479 ( 6.780 -2.893 0.000) 7.372 12.183 ( 4.160 -2.842 0.000) 5.038 13.470 ( 2.656 0.783 0.000) 2.769 13.732 ( -0.722 -2.588 -0.000) 2.686 13.813 ( 0.447 1.176 0.000) 1.258 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -3.380 3.380 -0.000) 4.780 1.846 ( -7.694 7.694 -0.000) 10.881 2.043 ( -1.639 1.639 -0.000) 2.317 2.774 ( 4.351 -4.351 0.000) 6.153 2.794 ( -4.997 4.997 -0.000) 7.067 2.860 ( -1.129 1.129 -0.000) 1.596 3.946 ( 2.042 -2.042 0.000) 2.888 3.947 ( 3.015 -3.015 0.000) 4.264 4.149 ( 1.664 -1.664 0.000) 2.354 4.239 ( 0.653 -0.653 0.000) 0.924 4.469 ( 0.710 -0.710 0.000) 1.004 5.229 ( 7.260 -7.260 0.000) 10.267 6.857 ( 0.821 -0.821 0.000) 1.161 6.988 ( -2.899 2.899 -0.000) 4.100 7.026 ( -5.267 5.267 -0.000) 7.448 7.289 ( -2.429 2.429 -0.000) 3.435 7.392 ( -0.867 0.867 -0.000) 1.226 7.688 ( 0.073 -0.073 0.000) 0.103 7.699 ( 1.504 -1.504 0.000) 2.127 7.861 ( -1.276 1.276 -0.000) 1.805 8.104 ( 1.420 -1.420 0.000) 2.008 8.271 ( -1.040 1.040 -0.000) 1.470 8.520 ( 5.048 -5.048 0.000) 7.139 12.202 ( 3.698 -3.698 0.000) 5.230 13.525 ( -0.006 0.006 -0.000) 0.008 13.678 ( 2.109 -2.109 0.000) 2.982 13.834 ( -0.464 0.464 -0.000) 0.656 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 0.000 -3.374 1.558) 3.716 2.192 ( -0.000 10.579 -2.927) 10.977 2.408 ( -0.000 -1.798 -2.800) 3.328 2.577 ( 0.000 -1.884 2.117) 2.834 2.759 ( -0.000 4.289 -5.499) 6.974 3.115 ( 0.000 -3.783 4.996) 6.267 3.738 ( 0.000 1.835 0.430) 1.885 3.835 ( -0.000 -2.547 -0.607) 2.618 4.090 ( -0.000 -1.404 -0.022) 1.404 4.171 ( -0.000 1.807 -0.892) 2.016 4.331 ( 0.000 0.097 0.028) 0.101 5.116 ( -0.000 -3.875 -0.663) 3.932 6.805 ( -0.000 2.891 -3.160) 4.283 6.950 ( 0.000 2.098 3.560) 4.132 7.238 ( 0.000 2.570 0.950) 2.740 7.325 ( -0.000 2.561 -0.164) 2.566 7.546 ( -0.000 -1.860 -4.251) 4.640 7.700 ( 0.000 0.394 2.459) 2.490 7.817 ( 0.000 -4.710 1.947) 5.097 7.873 ( -0.000 -0.679 -1.182) 1.364 8.128 ( -0.000 -0.401 -1.019) 1.095 8.159 ( 0.000 0.081 0.194) 0.211 8.261 ( 0.000 0.340 0.745) 0.819 12.089 ( 0.000 -1.788 0.495) 1.856 13.407 ( 0.000 0.396 1.049) 1.122 13.756 ( -0.000 -1.288 -1.059) 1.667 13.794 ( 0.000 0.490 0.362) 0.609 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 2.158 2.511 -2.696) 4.270 2.211 ( -9.099 -5.241 -3.777) 11.159 2.360 ( -4.015 0.969 -2.023) 4.599 2.464 ( 0.451 -0.101 0.507) 0.686 2.739 ( 2.270 -6.845 -6.673) 9.826 3.089 ( 0.036 0.642 5.518) 5.556 3.794 ( 2.843 -1.721 -1.138) 3.512 3.827 ( 3.166 -0.230 1.128) 3.369 4.064 ( 1.143 -2.245 -0.201) 2.527 4.210 ( 0.291 1.313 -1.126) 1.754 4.364 ( 2.711 0.176 -0.305) 2.734 4.975 ( 2.647 -10.475 -1.946) 10.978 6.814 ( 0.849 -1.621 -0.699) 1.959 7.053 ( -1.686 7.331 -0.052) 7.523 7.276 ( -3.669 0.500 -0.713) 3.771 7.334 ( 0.126 2.246 -0.463) 2.296 7.489 ( -1.606 -0.441 -1.500) 2.241 7.655 ( -2.013 -1.177 4.253) 4.850 7.754 ( -1.114 -0.881 0.076) 1.422 7.905 ( 2.117 0.340 -1.325) 2.520 8.018 ( -2.228 -2.183 -0.632) 3.182 8.240 ( 5.810 -1.988 0.367) 6.152 8.315 ( 1.365 1.190 0.882) 2.015 12.095 ( 1.620 -0.026 1.836) 2.449 13.455 ( 2.214 1.817 0.973) 3.025 13.687 ( -1.251 -3.397 -0.031) 3.620 13.823 ( 0.329 1.146 -0.636) 1.352 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -2.640 2.640 -6.621) 7.601 1.940 ( 0.502 -0.502 -5.285) 5.333 2.213 ( -3.183 3.183 2.330) 5.069 2.577 ( 2.361 -2.361 -1.977) 3.880 2.644 ( 4.766 -4.766 -4.298) 7.994 3.099 ( -0.778 0.778 3.766) 3.923 3.797 ( 2.936 -2.936 -1.423) 4.389 3.879 ( 2.037 -2.037 1.825) 3.410 4.049 ( 1.937 -1.937 -0.634) 2.812 4.227 ( -0.304 0.304 -1.159) 1.236 4.410 ( 1.603 -1.603 -0.730) 2.381 4.874 ( 8.251 -8.251 -2.516) 11.937 6.806 ( 1.241 -1.241 -0.148) 1.761 7.110 ( -3.421 3.421 -1.919) 5.204 7.229 ( -3.714 3.714 -0.063) 5.252 7.402 ( 0.285 -0.285 -0.126) 0.422 7.419 ( -1.410 1.410 1.535) 2.517 7.652 ( -0.109 0.109 0.169) 0.229 7.716 ( -1.478 1.478 1.568) 2.613 7.908 ( -0.980 0.980 0.170) 1.397 7.994 ( 2.713 -2.713 -2.551) 4.607 8.286 ( 5.379 -5.379 1.012) 7.674 8.340 ( -1.053 1.053 0.908) 1.744 12.118 ( 0.772 -0.772 2.358) 2.598 13.541 ( -0.012 0.012 1.188) 1.188 13.596 ( 1.434 -1.434 -0.196) 2.038 13.841 ( -0.332 0.332 -0.802) 0.930 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.000 -3.206 -12.602) 13.003 1.948 ( -0.000 -15.262 -13.592) 20.437 2.341 ( -0.000 -1.559 -1.731) 2.330 2.446 ( 0.000 -4.355 0.859) 4.439 2.545 ( 0.000 0.688 1.728) 1.860 2.932 ( -0.000 -11.078 -10.815) 15.482 3.753 ( 0.000 1.797 0.348) 1.830 3.823 ( 0.000 -0.403 1.777) 1.822 4.017 ( 0.000 -1.762 0.622) 1.868 4.198 ( -0.000 1.145 -2.632) 2.870 4.324 ( -0.000 -0.479 -0.387) 0.616 4.636 ( -0.000 -11.787 -4.350) 12.564 6.756 ( -0.000 -1.304 -1.529) 2.010 7.158 ( -0.000 4.126 -4.522) 6.121 7.261 ( -0.000 -2.103 -3.212) 3.839 7.370 ( 0.000 1.921 3.039) 3.595 7.485 ( 0.000 -0.943 1.125) 1.468 7.729 ( 0.000 -0.974 4.139) 4.252 7.802 ( 0.000 2.063 1.372) 2.477 7.854 ( -0.000 1.605 -0.572) 1.704 8.033 ( 0.000 -3.455 0.977) 3.590 8.157 ( 0.000 -0.843 2.991) 3.107 8.337 ( -0.000 1.931 -1.777) 2.624 12.184 ( 0.000 2.835 4.632) 5.431 13.492 ( 0.000 2.206 0.808) 2.350 13.637 ( 0.000 -3.107 0.241) 3.116 13.826 ( -0.000 0.807 -0.653) 1.038 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 5.708 -5.708 -14.533) 16.624 1.658 ( 4.762 -4.762 -18.353) 19.550 2.313 ( -1.101 1.101 1.184) 1.955 2.388 ( 4.485 -4.485 0.830) 6.397 2.590 ( -1.440 1.440 2.325) 3.091 2.795 ( 9.039 -9.039 -17.447) 21.629 3.765 ( -1.486 1.486 0.707) 2.217 3.840 ( 1.523 -1.523 1.817) 2.819 3.995 ( 0.782 -0.782 0.497) 1.212 4.214 ( -1.011 1.011 -3.034) 3.354 4.332 ( 1.134 -1.134 -0.872) 1.826 4.492 ( 6.157 -6.157 -4.295) 9.708 6.745 ( 0.646 -0.646 -2.227) 2.407 7.168 ( -1.831 1.831 -3.558) 4.401 7.255 ( 1.154 -1.154 -3.641) 3.990 7.419 ( -0.621 0.621 2.097) 2.273 7.447 ( 0.685 -0.685 3.369) 3.505 7.713 ( -0.730 0.730 3.507) 3.656 7.834 ( -1.421 1.421 1.620) 2.581 7.913 ( -0.667 0.667 0.270) 0.981 7.936 ( 0.102 -0.102 0.424) 0.448 8.165 ( 2.463 -2.463 3.739) 5.110 8.363 ( -0.569 0.569 -2.208) 2.350 12.219 ( -1.456 1.456 5.113) 5.512 13.557 ( 0.227 -0.227 0.848) 0.907 13.561 ( 0.330 -0.330 0.161) 0.493 13.839 ( -0.382 0.382 -0.723) 0.903 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -0.000 -0.000 -24.279) 24.279 1.057 ( -0.000 -0.000 -24.279) 24.279 1.875 ( -0.000 -0.000 -41.908) 41.908 2.365 ( 0.000 0.000 1.072) 1.072 2.365 ( 0.000 0.000 1.072) 1.072 2.686 ( 0.000 0.000 3.079) 3.079 3.834 ( 0.000 0.000 1.278) 1.278 3.834 ( 0.000 0.000 1.278) 1.278 3.990 ( 0.000 0.000 0.856) 0.856 4.168 ( -0.000 -0.000 -5.219) 5.219 4.295 ( -0.000 -0.000 -0.586) 0.586 4.295 ( -0.000 -0.000 -0.586) 0.586 6.683 ( -0.000 -0.000 -2.363) 2.363 7.137 ( -0.000 -0.000 -3.554) 3.554 7.137 ( -0.000 -0.000 -3.554) 3.554 7.505 ( 0.000 0.000 3.819) 3.819 7.505 ( 0.000 0.000 3.819) 3.819 7.830 ( 0.000 0.000 6.015) 6.015 7.908 ( 0.000 0.000 1.933) 1.933 7.915 ( -0.000 -0.000 -0.975) 0.975 7.915 ( -0.000 -0.000 -0.975) 0.975 8.216 ( 0.000 0.000 4.421) 4.421 8.307 ( -0.000 -0.000 -4.467) 4.467 12.363 ( 0.000 0.000 5.359) 5.359 13.561 ( 0.000 0.000 0.458) 0.458 13.561 ( 0.000 0.000 0.458) 0.458 13.839 ( -0.000 -0.000 -0.608) 0.608 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -4.314 -4.314 -0.205) 6.104 1.899 ( -2.194 -2.194 -4.701) 5.632 1.977 ( -1.872 -1.872 3.545) 4.425 2.615 ( 1.683 1.683 -5.660) 6.140 2.642 ( 7.130 7.130 2.683) 10.434 2.975 ( -6.851 -6.851 2.423) 9.988 4.015 ( 1.362 1.362 -0.875) 2.116 4.084 ( 0.845 0.845 -1.881) 2.229 4.142 ( 0.734 0.734 2.622) 2.820 4.266 ( 0.378 0.378 -0.008) 0.535 4.472 ( 0.497 0.497 -0.127) 0.714 5.439 ( 3.500 3.500 -0.043) 4.950 6.811 ( -0.343 -0.343 -2.665) 2.709 6.869 ( -1.338 -1.338 1.164) 2.222 6.953 ( -1.025 -1.025 0.896) 1.704 7.338 ( 0.427 0.427 -2.474) 2.547 7.411 ( -2.717 -2.717 -4.125) 5.637 7.496 ( 2.872 2.872 6.473) 7.641 7.692 ( -2.686 -2.686 2.981) 4.828 7.767 ( -0.510 -0.510 -0.078) 0.726 8.163 ( 1.530 1.530 -0.961) 2.367 8.453 ( 0.866 0.866 -6.687) 6.798 8.573 ( 0.883 0.883 5.149) 5.298 12.347 ( 1.309 1.309 0.229) 1.865 13.609 ( 0.524 0.524 -3.913) 3.983 13.691 ( 0.449 0.449 4.000) 4.050 13.780 ( -0.437 -0.437 0.197) 0.649 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -0.000 -3.850 -0.000) 3.850 1.958 ( 0.000 13.112 0.000) 13.112 2.358 ( 0.000 12.170 0.000) 12.170 2.559 ( 0.000 0.524 0.000) 0.524 2.659 ( 0.000 3.531 0.000) 3.531 3.105 ( 0.000 4.546 0.000) 4.546 3.703 ( 0.000 0.160 0.000) 0.160 3.890 ( -0.000 -1.702 -0.000) 1.702 4.104 ( 0.000 0.049 0.000) 0.049 4.139 ( 0.000 1.967 0.000) 1.967 4.329 ( 0.000 0.126 0.000) 0.126 5.061 ( 0.000 9.349 0.000) 9.349 6.775 ( 0.000 0.956 0.000) 0.956 6.882 ( 0.000 2.060 0.000) 2.060 7.215 ( -0.000 -1.293 -0.000) 1.293 7.255 ( 0.000 2.505 0.000) 2.505 7.611 ( 0.000 1.475 0.000) 1.475 7.694 ( -0.000 -2.926 -0.000) 2.926 7.894 ( 0.000 0.089 0.000) 0.089 7.914 ( -0.000 -6.514 -0.000) 6.514 8.106 ( 0.000 3.541 0.000) 3.541 8.155 ( -0.000 -0.131 -0.000) 0.131 8.271 ( -0.000 -1.356 -0.000) 1.356 12.161 ( -0.000 -4.723 -0.000) 4.723 13.402 ( -0.000 -0.923 -0.000) 0.923 13.741 ( 0.000 2.518 0.000) 2.518 13.821 ( -0.000 -2.131 -0.000) 2.131 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 0.765 -1.136 -0.000) 1.369 2.243 ( -1.401 7.165 0.000) 7.301 2.346 ( -5.778 1.138 -0.000) 5.889 2.485 ( -4.913 -2.437 -0.000) 5.484 2.811 ( -2.034 10.569 0.000) 10.763 3.065 ( 1.013 -8.348 -0.000) 8.409 3.761 ( 2.529 2.611 0.000) 3.635 3.888 ( 4.052 -3.221 0.000) 5.176 4.108 ( 1.459 -1.352 0.000) 1.989 4.187 ( 0.703 1.759 0.000) 1.894 4.359 ( 2.499 0.450 0.000) 2.539 5.143 ( 2.089 -3.176 -0.000) 3.801 6.870 ( -0.740 7.690 0.000) 7.726 6.877 ( 0.598 -2.509 -0.000) 2.579 7.237 ( -1.509 2.056 -0.000) 2.550 7.291 ( -1.169 3.335 0.000) 3.534 7.551 ( -4.521 -0.893 -0.000) 4.609 7.629 ( -2.658 -2.398 -0.000) 3.580 7.785 ( -0.162 -2.419 -0.000) 2.424 7.908 ( 0.322 0.578 0.000) 0.662 8.077 ( -0.903 -2.544 -0.000) 2.699 8.218 ( 1.470 3.244 0.000) 3.561 8.331 ( 6.809 -2.652 0.000) 7.307 12.111 ( 2.517 -2.653 0.000) 3.657 13.418 ( 2.002 0.551 0.000) 2.076 13.752 ( -1.089 -2.322 -0.000) 2.565 13.801 ( 0.718 1.272 0.000) 1.461 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 1.978 6.422 0.000) 6.720 2.033 ( -10.290 0.046 -0.000) 10.290 2.184 ( -10.055 -2.889 -0.000) 10.462 2.602 ( 8.579 2.611 0.000) 8.967 2.867 ( -0.842 -7.656 -0.000) 7.702 2.938 ( -4.061 5.770 -0.000) 7.056 3.860 ( 3.743 -0.531 0.000) 3.781 3.902 ( 3.385 -3.150 0.000) 4.624 4.107 ( 2.170 -2.286 0.000) 3.152 4.227 ( 0.468 0.654 0.000) 0.804 4.432 ( 2.779 0.094 0.000) 2.780 5.083 ( 5.982 -8.775 -0.000) 10.620 6.838 ( 0.915 -2.010 -0.000) 2.209 7.018 ( -1.367 7.202 0.000) 7.331 7.167 ( -6.688 2.023 -0.000) 6.988 7.335 ( -1.330 2.930 0.000) 3.218 7.444 ( -3.715 -2.124 -0.000) 4.279 7.615 ( 2.600 2.964 0.000) 3.943 7.731 ( -1.239 -2.613 -0.000) 2.892 7.898 ( -1.945 0.084 -0.000) 1.947 8.061 ( 2.636 -1.473 0.000) 3.019 8.288 ( -0.484 2.236 0.000) 2.288 8.395 ( 6.740 -5.065 0.000) 8.431 12.129 ( 3.180 -2.215 0.000) 3.875 13.498 ( 2.475 1.793 0.000) 3.056 13.663 ( -0.645 -3.706 -0.000) 3.761 13.837 ( 0.124 0.906 0.000) 0.915 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -0.000 1.731 -2.936) 3.408 2.308 ( -0.000 -5.408 -3.671) 6.536 2.378 ( -0.000 5.549 -2.678) 6.161 2.514 ( 0.000 -3.980 2.185) 4.540 2.691 ( -0.000 -10.672 -7.001) 12.763 3.085 ( 0.000 0.613 3.918) 3.966 3.758 ( -0.000 -0.244 -1.124) 1.150 3.796 ( 0.000 -0.625 1.047) 1.219 4.051 ( 0.000 -2.139 0.098) 2.141 4.207 ( -0.000 1.705 -1.347) 2.172 4.333 ( -0.000 0.006 -0.064) 0.064 4.949 ( -0.000 -10.792 -2.097) 10.994 6.805 ( -0.000 -1.567 -0.930) 1.822 7.073 ( 0.000 7.959 -0.149) 7.960 7.294 ( 0.000 2.050 1.028) 2.293 7.357 ( -0.000 0.211 -2.426) 2.435 7.504 ( -0.000 -2.149 -1.487) 2.613 7.680 ( 0.000 -2.110 4.585) 5.047 7.770 ( -0.000 0.497 -0.166) 0.524 7.866 ( -0.000 -0.051 -1.863) 1.863 8.086 ( -0.000 -3.000 0.088) 3.001 8.138 ( 0.000 -1.942 1.927) 2.736 8.302 ( -0.000 2.952 -0.326) 2.970 12.078 ( 0.000 0.690 1.923) 2.044 13.430 ( 0.000 1.771 0.943) 2.006 13.701 ( -0.000 -3.264 0.016) 3.264 13.819 ( -0.000 1.282 -0.590) 1.411 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 3.945 3.361 -7.501) 9.117 2.076 ( -6.272 -7.023 -7.439) 12.000 2.307 ( -4.982 -3.299 0.561) 6.002 2.490 ( 4.620 -2.123 -0.317) 5.094 2.561 ( 3.779 -5.917 -0.533) 7.041 3.090 ( 1.216 -1.382 -1.539) 2.399 3.758 ( 0.810 -0.939 -0.909) 1.538 3.827 ( 2.589 -0.345 1.429) 2.977 4.018 ( 0.952 -1.967 0.028) 2.186 4.235 ( -0.464 1.178 -1.565) 2.013 4.363 ( 2.553 -0.352 -0.528) 2.631 4.750 ( 3.580 -10.230 -3.221) 11.307 6.787 ( 0.561 -0.680 -0.757) 1.162 7.177 ( -3.187 3.693 -1.672) 5.157 7.290 ( -1.821 1.581 -1.235) 2.709 7.368 ( 1.844 0.909 0.296) 2.077 7.451 ( -0.695 -2.957 1.348) 3.324 7.653 ( -0.243 0.439 2.095) 2.154 7.763 ( -2.377 1.729 0.771) 3.039 7.909 ( 2.034 0.234 -1.282) 2.416 7.969 ( -1.801 -2.354 -0.373) 2.988 8.171 ( 5.355 -3.898 2.469) 7.069 8.358 ( -0.554 2.211 -0.415) 2.317 12.110 ( 0.104 1.234 2.776) 3.040 13.501 ( 2.179 2.465 0.707) 3.365 13.613 ( -1.494 -3.462 0.273) 3.780 13.843 ( 0.054 0.704 -0.756) 1.034 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -0.000 -3.736 -17.422) 17.818 1.631 ( -0.000 -13.650 -17.423) 22.133 2.307 ( 0.000 0.349 0.634) 0.724 2.369 ( 0.000 -2.858 1.528) 3.241 2.590 ( -0.000 2.068 -0.608) 2.155 2.698 ( -0.000 -10.252 -18.390) 21.054 3.791 ( 0.000 1.523 1.161) 1.915 3.813 ( 0.000 -0.460 1.470) 1.541 3.987 ( 0.000 -1.006 0.566) 1.155 4.230 ( -0.000 2.147 -3.610) 4.201 4.313 ( -0.000 -0.502 -0.593) 0.777 4.428 ( -0.000 -8.044 -4.222) 9.085 6.739 ( -0.000 -0.334 -2.708) 2.728 7.204 ( -0.000 0.535 -3.965) 4.001 7.222 ( -0.000 -1.510 -3.162) 3.504 7.412 ( 0.000 2.009 3.386) 3.937 7.454 ( 0.000 -1.547 2.542) 2.976 7.723 ( 0.000 0.160 4.249) 4.252 7.848 ( 0.000 1.945 1.524) 2.471 7.899 ( -0.000 2.317 -0.251) 2.330 7.963 ( 0.000 -2.907 0.389) 2.933 8.132 ( 0.000 -1.321 4.884) 5.059 8.369 ( -0.000 1.103 -2.780) 2.991 12.235 ( 0.000 1.917 5.290) 5.627 13.534 ( 0.000 1.643 0.533) 1.727 13.578 ( 0.000 -2.279 0.454) 2.324 13.843 ( -0.000 0.703 -0.718) 1.005 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -0.000 -1.638 -0.000) 1.638 2.218 ( 0.000 10.567 0.000) 10.567 2.449 ( -0.000 -1.816 -0.000) 1.816 2.545 ( -0.000 -1.890 -0.000) 1.890 2.832 ( 0.000 10.803 0.000) 10.803 3.047 ( -0.000 -8.684 -0.000) 8.684 3.734 ( 0.000 2.049 0.000) 2.049 3.841 ( -0.000 -2.729 -0.000) 2.729 4.091 ( -0.000 -1.392 -0.000) 1.392 4.180 ( 0.000 1.994 0.000) 1.994 4.331 ( 0.000 0.127 0.000) 0.127 5.123 ( -0.000 -3.255 -0.000) 3.255 6.870 ( -0.000 -2.561 -0.000) 2.561 6.880 ( 0.000 8.327 0.000) 8.327 7.228 ( 0.000 2.536 0.000) 2.536 7.327 ( 0.000 3.439 0.000) 3.439 7.626 ( -0.000 -1.239 -0.000) 1.239 7.641 ( -0.000 -1.947 -0.000) 1.947 7.789 ( -0.000 -4.156 -0.000) 4.156 7.893 ( -0.000 -0.170 -0.000) 0.170 8.138 ( -0.000 -1.542 -0.000) 1.542 8.156 ( -0.000 -0.006 -0.000) 0.006 8.253 ( 0.000 0.785 0.000) 0.785 12.084 ( -0.000 -2.529 -0.000) 2.529 13.396 ( 0.000 0.428 0.000) 0.428 13.768 ( -0.000 -2.928 -0.000) 2.928 13.789 ( 0.000 2.046 0.000) 2.046 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 1.978 4.911 0.000) 5.295 2.251 ( -9.575 -4.155 -0.000) 10.438 2.375 ( -6.109 -1.853 -0.000) 6.384 2.459 ( 3.571 2.091 0.000) 4.138 2.838 ( 3.165 -12.638 -0.000) 13.028 3.003 ( -2.029 6.947 0.000) 7.237 3.798 ( 2.219 0.517 0.000) 2.278 3.822 ( 3.539 -2.465 0.000) 4.313 4.067 ( 1.486 -2.373 -0.000) 2.800 4.221 ( 0.088 1.565 0.000) 1.567 4.367 ( 2.891 0.285 0.000) 2.905 4.995 ( 2.503 -9.795 -0.000) 10.110 6.821 ( 0.619 -2.207 -0.000) 2.292 7.051 ( -1.639 8.487 0.000) 8.644 7.281 ( -2.789 1.548 -0.000) 3.190 7.343 ( -1.031 1.760 0.000) 2.039 7.512 ( -2.215 -3.404 -0.000) 4.061 7.604 ( -0.982 0.809 -0.000) 1.272 7.754 ( -1.164 -0.706 -0.000) 1.362 7.918 ( 0.969 0.250 0.000) 1.001 8.026 ( -0.787 -2.311 -0.000) 2.442 8.235 ( 6.793 -3.362 0.000) 7.579 8.306 ( 0.254 2.137 0.000) 2.152 12.077 ( 1.706 -0.604 0.000) 1.810 13.445 ( 2.167 1.934 0.000) 2.905 13.687 ( -1.194 -3.614 -0.000) 3.806 13.831 ( 0.380 1.273 0.000) 1.328 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( -0.085 0.085 -0.000) 0.120 2.000 ( -4.283 4.283 -0.000) 6.057 2.182 ( -3.540 3.540 -0.000) 5.006 2.598 ( 3.264 -3.264 0.000) 4.616 2.695 ( 7.226 -7.226 0.000) 10.220 3.050 ( -3.901 3.901 -0.000) 5.517 3.810 ( 2.879 -2.879 0.000) 4.071 3.861 ( 1.884 -1.884 0.000) 2.665 4.056 ( 2.334 -2.334 0.000) 3.300 4.239 ( -0.544 0.544 -0.000) 0.769 4.418 ( 1.608 -1.608 0.000) 2.274 4.900 ( 7.806 -7.806 0.000) 11.039 6.807 ( 0.936 -0.936 0.000) 1.324 7.128 ( -3.453 3.453 -0.000) 4.883 7.227 ( -3.882 3.882 -0.000) 5.491 7.403 ( 0.399 -0.399 0.000) 0.564 7.404 ( -1.542 1.542 -0.000) 2.180 7.652 ( 0.636 -0.636 0.000) 0.899 7.702 ( -1.337 1.337 -0.000) 1.891 7.906 ( -0.774 0.774 -0.000) 1.094 8.022 ( 2.293 -2.293 0.000) 3.243 8.274 ( 6.328 -6.328 0.000) 8.950 8.331 ( -1.808 1.808 -0.000) 2.557 12.094 ( 1.071 -1.071 0.000) 1.514 13.529 ( -0.198 0.198 -0.000) 0.281 13.597 ( 1.609 -1.609 0.000) 2.275 13.849 ( -0.305 0.305 -0.000) 0.432 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -0.000 2.254 -8.118) 8.425 2.156 ( -0.000 -8.792 -7.689) 11.680 2.377 ( -0.000 -10.008 -1.657) 10.144 2.423 ( 0.000 -5.811 1.237) 5.941 2.511 ( 0.000 1.672 1.525) 2.263 3.072 ( -0.000 -2.377 -4.009) 4.660 3.755 ( -0.000 0.501 -0.443) 0.669 3.793 ( 0.000 -0.117 1.236) 1.241 4.009 ( 0.000 -1.818 0.244) 1.834 4.243 ( -0.000 1.744 -1.835) 2.532 4.330 ( -0.000 -0.279 -0.211) 0.350 4.716 ( -0.000 -10.851 -3.491) 11.399 6.782 ( -0.000 -0.374 -1.001) 1.068 7.221 ( -0.000 5.426 -1.839) 5.730 7.308 ( -0.000 -0.853 -0.270) 0.894 7.339 ( -0.000 -0.965 -1.686) 1.943 7.456 ( 0.000 -2.325 2.150) 3.167 7.657 ( 0.000 -0.142 2.914) 2.917 7.796 ( -0.000 1.618 -0.562) 1.713 7.874 ( -0.000 0.891 -1.216) 1.508 8.017 ( 0.000 -3.394 0.410) 3.419 8.091 ( 0.000 -2.438 3.613) 4.358 8.363 ( -0.000 2.745 -0.967) 2.910 12.109 ( 0.000 2.026 2.886) 3.527 13.477 ( 0.000 2.511 0.678) 2.601 13.631 ( 0.000 -3.343 0.300) 3.357 13.842 ( -0.000 0.880 -0.733) 1.146 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 3.292 -3.292 -9.097) 10.220 1.959 ( 3.980 -3.980 -12.574) 13.777 2.282 ( -0.748 0.748 1.940) 2.210 2.350 ( 5.283 -5.283 2.960) 8.036 2.552 ( -0.349 0.349 1.451) 1.533 3.037 ( 2.986 -2.986 -7.823) 8.890 3.757 ( -0.687 0.687 0.125) 0.980 3.810 ( 1.191 -1.191 1.185) 2.060 3.988 ( 0.886 -0.886 0.184) 1.266 4.261 ( -1.324 1.324 -1.724) 2.545 4.347 ( 1.255 -1.255 -0.588) 1.870 4.580 ( 5.674 -5.674 -4.243) 9.077 6.784 ( -0.217 0.217 -1.663) 1.691 7.220 ( -1.575 1.575 -1.746) 2.830 7.313 ( 0.874 -0.874 -2.356) 2.661 7.389 ( 0.624 -0.624 2.501) 2.652 7.392 ( -0.045 0.045 0.781) 0.784 7.658 ( -0.036 0.036 2.058) 2.059 7.808 ( -1.949 1.949 1.109) 2.971 7.921 ( 0.442 -0.442 -1.169) 1.326 7.929 ( -0.172 0.172 0.301) 0.387 8.090 ( 3.715 -3.715 3.793) 6.480 8.396 ( -1.320 1.320 -1.162) 2.199 12.137 ( -1.162 1.162 3.213) 3.608 13.544 ( -0.105 0.105 0.497) 0.519 13.556 ( 0.504 -0.504 0.277) 0.765 13.853 ( -0.269 0.269 -0.626) 0.733 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -0.000 -0.000 -18.579) 18.579 1.470 ( -0.000 -0.000 -18.579) 18.579 2.337 ( 0.000 0.000 1.787) 1.787 2.337 ( 0.000 0.000 1.787) 1.787 2.557 ( -0.000 -0.000 -28.535) 28.535 2.621 ( 0.000 0.000 3.505) 3.505 3.808 ( 0.000 0.000 1.359) 1.359 3.808 ( 0.000 0.000 1.359) 1.359 3.977 ( 0.000 0.000 0.491) 0.491 4.289 ( -0.000 -0.000 -7.331) 7.331 4.307 ( -0.000 -0.000 -0.684) 0.684 4.307 ( -0.000 -0.000 -0.684) 0.684 6.737 ( -0.000 -0.000 -3.251) 3.251 7.205 ( -0.000 -0.000 -3.196) 3.196 7.205 ( -0.000 -0.000 -3.196) 3.196 7.436 ( 0.000 0.000 3.045) 3.045 7.436 ( 0.000 0.000 3.045) 3.045 7.727 ( 0.000 0.000 4.652) 4.652 7.870 ( 0.000 0.000 1.829) 1.829 7.929 ( -0.000 -0.000 -0.399) 0.399 7.929 ( -0.000 -0.000 -0.399) 0.399 8.115 ( 0.000 0.000 5.955) 5.955 8.381 ( -0.000 -0.000 -3.150) 3.150 12.256 ( 0.000 0.000 5.457) 5.457 13.553 ( 0.000 0.000 0.398) 0.398 13.553 ( 0.000 0.000 0.398) 0.398 13.851 ( -0.000 -0.000 -0.567) 0.567 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 0.000 4.175 0.000) 4.175 2.353 ( -0.000 -4.802 -0.000) 4.802 2.400 ( 0.000 5.262 0.000) 5.262 2.483 ( -0.000 -4.005 -0.000) 4.005 2.786 ( -0.000 -15.834 -0.000) 15.834 3.023 ( 0.000 6.854 0.000) 6.854 3.767 ( 0.000 1.081 0.000) 1.081 3.788 ( -0.000 -2.138 -0.000) 2.138 4.051 ( -0.000 -2.233 -0.000) 2.233 4.221 ( 0.000 1.959 0.000) 1.959 4.334 ( 0.000 0.057 0.000) 0.057 4.971 ( -0.000 -10.044 -0.000) 10.044 6.814 ( -0.000 -2.187 -0.000) 2.187 7.072 ( 0.000 9.154 0.000) 9.154 7.283 ( 0.000 2.144 0.000) 2.144 7.383 ( 0.000 1.774 0.000) 1.774 7.531 ( -0.000 -6.575 -0.000) 6.575 7.619 ( -0.000 -0.080 -0.000) 0.080 7.774 ( 0.000 1.425 0.000) 1.425 7.888 ( -0.000 -0.253 -0.000) 0.253 8.093 ( -0.000 -2.707 -0.000) 2.707 8.108 ( -0.000 -3.551 -0.000) 3.551 8.305 ( 0.000 3.312 0.000) 3.312 12.059 ( 0.000 0.089 0.000) 0.089 13.421 ( 0.000 1.877 0.000) 1.877 13.701 ( -0.000 -3.493 -0.000) 3.493 13.826 ( 0.000 1.450 0.000) 1.450 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 3.437 5.293 0.000) 6.311 2.149 ( -6.270 -4.300 -0.000) 7.603 2.299 ( -6.181 -4.013 -0.000) 7.369 2.493 ( 5.284 -2.904 0.000) 6.029 2.570 ( 5.450 -9.345 -0.000) 10.818 3.099 ( -1.029 2.247 0.000) 2.471 3.767 ( 1.096 -1.425 0.000) 1.798 3.813 ( 2.433 -0.240 0.000) 2.445 4.019 ( 1.186 -2.078 -0.000) 2.392 4.251 ( -0.630 1.314 0.000) 1.457 4.368 ( 2.731 -0.260 0.000) 2.744 4.784 ( 3.304 -9.604 -0.000) 10.156 6.795 ( 0.333 -0.302 0.000) 0.449 7.191 ( -2.942 4.294 -0.000) 5.205 7.303 ( -2.464 1.451 -0.000) 2.859 7.369 ( 1.001 0.572 0.000) 1.153 7.434 ( 0.206 -3.603 -0.000) 3.609 7.632 ( 0.523 1.026 0.000) 1.151 7.757 ( -3.170 1.143 -0.000) 3.370 7.919 ( 0.558 0.019 0.000) 0.559 7.982 ( 0.287 -2.007 -0.000) 2.028 8.141 ( 6.096 -4.956 0.000) 7.856 8.362 ( -1.037 2.645 0.000) 2.841 12.082 ( 0.217 0.909 0.000) 0.935 13.494 ( 2.124 2.614 0.000) 3.368 13.610 ( -1.453 -3.526 -0.000) 3.814 13.851 ( 0.086 0.669 0.000) 0.675 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -0.000 -2.339 -10.707) 10.959 1.910 ( -0.000 -12.827 -11.419) 17.174 2.269 ( 0.000 0.796 2.917) 3.024 2.333 ( 0.000 -3.211 2.067) 3.819 2.552 ( 0.000 1.213 1.914) 2.266 3.000 ( -0.000 -3.755 -10.382) 11.040 3.774 ( 0.000 0.977 0.571) 1.132 3.788 ( 0.000 -0.274 0.990) 1.027 3.980 ( 0.000 -0.918 0.237) 0.948 4.283 ( -0.000 2.188 -1.824) 2.849 4.323 ( -0.000 -0.345 -0.388) 0.519 4.522 ( -0.000 -7.439 -4.740) 8.821 6.788 ( -0.000 0.755 -2.135) 2.265 7.261 ( -0.000 -0.783 -1.828) 1.988 7.270 ( -0.000 -1.947 -1.622) 2.534 7.366 ( 0.000 2.658 1.076) 2.868 7.415 ( 0.000 -1.515 1.564) 2.177 7.657 ( 0.000 -0.010 2.418) 2.418 7.829 ( 0.000 1.349 0.392) 1.405 7.903 ( -0.000 1.810 -0.222) 1.823 7.956 ( 0.000 -2.229 0.173) 2.236 8.038 ( 0.000 -2.542 4.579) 5.237 8.410 ( -0.000 1.599 -1.442) 2.153 12.150 ( 0.000 1.633 3.319) 3.699 13.525 ( 0.000 1.914 0.366) 1.949 13.571 ( 0.000 -2.208 0.279) 2.226 13.855 ( -0.000 0.438 -0.515) 0.676 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 0.000 4.658 0.000) 4.658 2.234 ( -0.000 -4.501 -0.000) 4.501 2.378 ( -0.000 -8.802 -0.000) 8.802 2.424 ( -0.000 -15.102 -0.000) 15.102 2.494 ( 0.000 3.104 0.000) 3.104 3.106 ( 0.000 1.287 0.000) 1.287 3.762 ( -0.000 -0.273 -0.000) 0.273 3.779 ( 0.000 0.154 0.000) 0.154 4.007 ( -0.000 -1.863 -0.000) 1.863 4.261 ( 0.000 1.910 0.000) 1.910 4.332 ( -0.000 -0.200 -0.000) 0.200 4.752 ( -0.000 -10.154 -0.000) 10.154 6.792 ( 0.000 0.064 0.000) 0.064 7.235 ( 0.000 6.204 0.000) 6.204 7.303 ( -0.000 -0.330 -0.000) 0.330 7.400 ( -0.000 -5.378 -0.000) 5.378 7.401 ( 0.000 0.125 0.000) 0.125 7.629 ( 0.000 0.581 0.000) 0.581 7.806 ( 0.000 1.311 0.000) 1.311 7.888 ( 0.000 0.414 0.000) 0.414 8.031 ( -0.000 -3.620 -0.000) 3.620 8.032 ( -0.000 -2.918 -0.000) 2.918 8.373 ( 0.000 2.995 0.000) 2.995 12.080 ( 0.000 1.700 0.000) 1.700 13.470 ( 0.000 2.673 0.000) 2.673 13.628 ( -0.000 -3.375 -0.000) 3.375 13.849 ( 0.000 0.824 0.000) 0.824 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 2.486 -2.486 0.000) 3.516 2.100 ( 3.194 -3.194 0.000) 4.517 2.257 ( -0.693 0.693 -0.000) 0.980 2.303 ( 6.448 -6.448 0.000) 9.119 2.538 ( 0.172 -0.172 0.000) 0.243 3.109 ( 0.708 -0.708 0.000) 1.002 3.757 ( -0.272 0.272 -0.000) 0.385 3.798 ( 1.060 -1.060 0.000) 1.498 3.987 ( 0.941 -0.941 0.000) 1.331 4.277 ( -1.286 1.286 -0.000) 1.818 4.353 ( 1.298 -1.298 0.000) 1.835 4.626 ( 5.149 -5.149 0.000) 7.282 6.802 ( -0.662 0.662 -0.000) 0.936 7.236 ( -1.354 1.354 -0.000) 1.915 7.345 ( 1.114 -1.114 0.000) 1.576 7.355 ( 0.075 -0.075 0.000) 0.106 7.385 ( 0.015 -0.015 0.000) 0.021 7.638 ( 0.216 -0.216 0.000) 0.305 7.796 ( -2.226 2.226 -0.000) 3.148 7.926 ( -0.268 0.268 -0.000) 0.378 7.942 ( 1.254 -1.254 0.000) 1.773 8.043 ( 4.214 -4.214 0.000) 5.960 8.407 ( -1.568 1.568 -0.000) 2.218 12.105 ( -1.050 1.050 -0.000) 1.485 13.539 ( -0.233 0.233 -0.000) 0.330 13.553 ( 0.514 -0.514 0.000) 0.727 13.859 ( -0.174 0.174 -0.000) 0.246 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -0.000 -0.000 -11.011) 11.011 1.757 ( -0.000 -0.000 -11.011) 11.011 2.298 ( 0.000 0.000 2.190) 2.190 2.298 ( 0.000 0.000 2.190) 2.190 2.562 ( 0.000 0.000 2.391) 2.391 2.954 ( -0.000 -0.000 -13.115) 13.115 3.785 ( 0.000 0.000 0.893) 0.893 3.785 ( 0.000 0.000 0.893) 0.893 3.971 ( 0.000 0.000 0.183) 0.183 4.319 ( -0.000 -0.000 -0.481) 0.481 4.319 ( -0.000 -0.000 -0.481) 0.481 4.430 ( -0.000 -0.000 -6.488) 6.488 6.799 ( -0.000 -0.000 -2.838) 2.838 7.247 ( -0.000 -0.000 -1.101) 1.101 7.247 ( -0.000 -0.000 -1.101) 1.101 7.398 ( 0.000 0.000 0.845) 0.845 7.398 ( 0.000 0.000 0.845) 0.845 7.657 ( 0.000 0.000 2.536) 2.536 7.844 ( 0.000 0.000 0.732) 0.732 7.932 ( -0.000 -0.000 -0.000) 0.000 7.932 ( -0.000 -0.000 -0.000) 0.000 8.002 ( 0.000 0.000 5.251) 5.251 8.427 ( -0.000 -0.000 -1.630) 1.630 12.168 ( 0.000 0.000 3.421) 3.421 13.547 ( 0.000 0.000 0.215) 0.215 13.547 ( 0.000 0.000 0.215) 0.215 13.860 ( -0.000 -0.000 -0.332) 0.332 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -0.000 -2.016 -0.000) 2.016 2.037 ( -0.000 -14.803 -0.000) 14.803 2.224 ( 0.000 3.000 0.000) 3.000 2.307 ( -0.000 -3.297 -0.000) 3.297 2.533 ( 0.000 0.781 0.000) 0.781 3.096 ( -0.000 -1.479 -0.000) 1.479 3.769 ( 0.000 0.595 0.000) 0.595 3.778 ( -0.000 -0.159 -0.000) 0.159 3.978 ( -0.000 -0.884 -0.000) 0.884 4.300 ( 0.000 1.767 0.000) 1.767 4.327 ( -0.000 -0.252 -0.000) 0.252 4.574 ( -0.000 -6.569 -0.000) 6.569 6.811 ( 0.000 1.398 0.000) 1.398 7.277 ( -0.000 -1.702 -0.000) 1.702 7.282 ( -0.000 -2.029 -0.000) 2.029 7.364 ( 0.000 2.290 0.000) 2.290 7.397 ( -0.000 -0.290 -0.000) 0.290 7.634 ( -0.000 -0.051 -0.000) 0.051 7.828 ( 0.000 0.889 0.000) 0.889 7.906 ( 0.000 1.236 0.000) 1.236 7.964 ( -0.000 -2.694 -0.000) 2.694 7.978 ( -0.000 -2.215 -0.000) 2.215 8.424 ( 0.000 1.767 0.000) 1.767 12.117 ( 0.000 1.524 0.000) 1.524 13.522 ( 0.000 2.051 0.000) 2.051 13.568 ( -0.000 -2.161 -0.000) 2.161 13.861 ( 0.000 0.291 0.000) 0.291 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -0.000 -0.000 -0.000) 0.000 1.869 ( -0.000 -0.000 -0.000) 0.000 2.271 ( -0.000 -0.000 -0.000) 0.000 2.271 ( -0.000 -0.000 -0.000) 0.000 2.538 ( -0.000 -0.000 -0.000) 0.000 3.076 ( -0.000 -0.000 -0.000) 0.000 3.776 ( -0.000 -0.000 -0.000) 0.000 3.776 ( -0.000 -0.000 -0.000) 0.000 3.969 ( -0.000 -0.000 -0.000) 0.000 4.324 ( -0.000 -0.000 -0.000) 0.000 4.324 ( -0.000 -0.000 -0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 6.830 ( -0.000 -0.000 -0.000) 0.000 7.255 ( -0.000 -0.000 -0.000) 0.000 7.255 ( -0.000 -0.000 -0.000) 0.000 7.394 ( -0.000 -0.000 -0.000) 0.000 7.394 ( -0.000 -0.000 -0.000) 0.000 7.632 ( -0.000 -0.000 -0.000) 0.000 7.840 ( -0.000 -0.000 -0.000) 0.000 7.931 ( -0.000 -0.000 -0.000) 0.000 7.931 ( -0.000 -0.000 -0.000) 0.000 7.944 ( -0.000 -0.000 -0.000) 0.000 8.442 ( -0.000 -0.000 -0.000) 0.000 12.134 ( -0.000 -0.000 -0.000) 0.000 13.545 ( -0.000 -0.000 -0.000) 0.000 13.545 ( -0.000 -0.000 -0.000) 0.000 13.863 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21870 10.0 1635.751 1635.751 3480.736 0.000 0.000 0.000 3/21870 20.0 452.410 452.410 490.280 0.000 0.000 0.000 3/21870 30.0 187.677 187.677 172.351 0.000 0.000 0.000 3/21870 40.0 101.797 101.797 88.857 0.000 0.000 0.000 3/21870 50.0 65.507 65.507 55.699 0.000 0.000 0.000 3/21870 60.0 46.680 46.680 38.925 0.000 0.000 0.000 3/21870 70.0 35.568 35.568 29.198 0.000 0.000 0.000 3/21870 80.0 28.418 28.418 23.047 0.000 0.000 0.000 3/21870 90.0 23.520 23.520 18.902 0.000 0.000 0.000 3/21870 100.0 19.997 19.997 15.965 0.000 0.000 0.000 3/21870 110.0 17.362 17.362 13.796 0.000 0.000 0.000 3/21870 120.0 15.328 15.328 12.140 0.000 0.000 0.000 3/21870 130.0 13.717 13.717 10.838 0.000 0.000 0.000 3/21870 140.0 12.412 12.412 9.790 0.000 0.000 0.000 3/21870 150.0 11.335 11.335 8.931 0.000 0.000 0.000 3/21870 160.0 10.433 10.433 8.213 0.000 0.000 0.000 3/21870 170.0 9.666 9.666 7.605 0.000 0.000 0.000 3/21870 180.0 9.007 9.007 7.083 0.000 0.000 0.000 3/21870 190.0 8.434 8.434 6.630 0.000 0.000 0.000 3/21870 200.0 7.932 7.932 6.234 0.000 0.000 0.000 3/21870 210.0 7.487 7.487 5.884 0.000 0.000 0.000 3/21870 220.0 7.092 7.092 5.573 0.000 0.000 0.000 3/21870 230.0 6.737 6.737 5.294 0.000 0.000 0.000 3/21870 240.0 6.418 6.418 5.043 0.000 0.000 0.000 3/21870 250.0 6.128 6.128 4.815 0.000 0.000 0.000 3/21870 260.0 5.864 5.864 4.607 0.000 0.000 0.000 3/21870 270.0 5.623 5.623 4.418 0.000 0.000 0.000 3/21870 280.0 5.401 5.401 4.244 0.000 0.000 0.000 3/21870 290.0 5.197 5.197 4.083 0.000 0.000 0.000 3/21870 300.0 5.008 5.008 3.935 0.000 0.000 0.000 3/21870 310.0 4.833 4.833 3.797 0.000 0.000 0.000 3/21870 320.0 4.670 4.670 3.669 0.000 0.000 0.000 3/21870 330.0 4.517 4.517 3.550 0.000 0.000 0.000 3/21870 340.0 4.375 4.375 3.438 0.000 0.000 0.000 3/21870 350.0 4.242 4.242 3.333 0.000 0.000 0.000 3/21870 360.0 4.117 4.117 3.235 0.000 0.000 0.000 3/21870 370.0 3.999 3.999 3.142 0.000 0.000 0.000 3/21870 380.0 3.888 3.888 3.055 0.000 0.000 0.000 3/21870 390.0 3.783 3.783 2.972 0.000 0.000 0.000 3/21870 400.0 3.683 3.683 2.894 0.000 0.000 0.000 3/21870 410.0 3.589 3.589 2.820 0.000 0.000 0.000 3/21870 420.0 3.500 3.500 2.750 0.000 0.000 0.000 3/21870 430.0 3.415 3.415 2.684 0.000 0.000 0.000 3/21870 440.0 3.334 3.334 2.620 0.000 0.000 0.000 3/21870 450.0 3.257 3.257 2.560 0.000 0.000 0.000 3/21870 460.0 3.184 3.184 2.502 0.000 0.000 0.000 3/21870 470.0 3.114 3.114 2.447 0.000 0.000 0.000 3/21870 480.0 3.047 3.047 2.394 0.000 0.000 0.000 3/21870 490.0 2.982 2.982 2.344 0.000 0.000 0.000 3/21870 500.0 2.921 2.921 2.295 0.000 0.000 0.000 3/21870 510.0 2.862 2.862 2.249 0.000 0.000 0.000 3/21870 520.0 2.805 2.805 2.205 0.000 0.000 0.000 3/21870 530.0 2.751 2.751 2.162 0.000 0.000 0.000 3/21870 540.0 2.699 2.699 2.121 0.000 0.000 0.000 3/21870 550.0 2.649 2.649 2.081 0.000 0.000 0.000 3/21870 560.0 2.600 2.600 2.043 0.000 0.000 0.000 3/21870 570.0 2.553 2.553 2.006 0.000 0.000 0.000 3/21870 580.0 2.508 2.508 1.971 0.000 0.000 0.000 3/21870 590.0 2.465 2.465 1.937 0.000 0.000 0.000 3/21870 600.0 2.423 2.423 1.904 0.000 0.000 0.000 3/21870 610.0 2.383 2.383 1.872 0.000 0.000 0.000 3/21870 620.0 2.343 2.343 1.841 0.000 0.000 0.000 3/21870 630.0 2.306 2.306 1.812 0.000 0.000 0.000 3/21870 640.0 2.269 2.269 1.783 0.000 0.000 0.000 3/21870 650.0 2.233 2.233 1.755 0.000 0.000 0.000 3/21870 660.0 2.199 2.199 1.728 0.000 0.000 0.000 3/21870 670.0 2.166 2.166 1.702 0.000 0.000 0.000 3/21870 680.0 2.133 2.133 1.676 0.000 0.000 0.000 3/21870 690.0 2.102 2.102 1.652 0.000 0.000 0.000 3/21870 700.0 2.072 2.072 1.628 0.000 0.000 0.000 3/21870 710.0 2.042 2.042 1.604 0.000 0.000 0.000 3/21870 720.0 2.013 2.013 1.582 0.000 0.000 0.000 3/21870 730.0 1.985 1.985 1.560 0.000 0.000 0.000 3/21870 740.0 1.958 1.958 1.539 0.000 0.000 0.000 3/21870 750.0 1.932 1.932 1.518 0.000 0.000 0.000 3/21870 760.0 1.906 1.906 1.498 0.000 0.000 0.000 3/21870 770.0 1.881 1.881 1.478 0.000 0.000 0.000 3/21870 780.0 1.857 1.857 1.459 0.000 0.000 0.000 3/21870 790.0 1.833 1.833 1.440 0.000 0.000 0.000 3/21870 800.0 1.810 1.810 1.422 0.000 0.000 0.000 3/21870 810.0 1.787 1.787 1.404 0.000 0.000 0.000 3/21870 820.0 1.765 1.765 1.387 0.000 0.000 0.000 3/21870 830.0 1.744 1.744 1.370 0.000 0.000 0.000 3/21870 840.0 1.723 1.723 1.354 0.000 0.000 0.000 3/21870 850.0 1.702 1.702 1.338 0.000 0.000 0.000 3/21870 860.0 1.683 1.683 1.322 0.000 0.000 0.000 3/21870 870.0 1.663 1.663 1.307 0.000 0.000 0.000 3/21870 880.0 1.644 1.644 1.292 0.000 0.000 0.000 3/21870 890.0 1.625 1.625 1.277 0.000 0.000 0.000 3/21870 900.0 1.607 1.607 1.263 0.000 0.000 0.000 3/21870 910.0 1.589 1.589 1.249 0.000 0.000 0.000 3/21870 920.0 1.572 1.572 1.235 0.000 0.000 0.000 3/21870 930.0 1.555 1.555 1.222 0.000 0.000 0.000 3/21870 940.0 1.538 1.538 1.209 0.000 0.000 0.000 3/21870 950.0 1.522 1.522 1.196 0.000 0.000 0.000 3/21870 960.0 1.506 1.506 1.183 0.000 0.000 0.000 3/21870 970.0 1.490 1.490 1.171 0.000 0.000 0.000 3/21870 980.0 1.475 1.475 1.159 0.000 0.000 0.000 3/21870 990.0 1.460 1.460 1.147 0.000 0.000 0.000 3/21870 1000.0 1.446 1.446 1.136 0.000 0.000 0.000 3/21870 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:52:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|