----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:02:19]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.236389660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.746651020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.239677340000002 Atomic positions (fractional): *1 Bi 0.22088646739092 0.25000000000000 0.90830021008404 208.980 2 Bi 0.27911353260908 0.75000000000000 0.40830021008404 208.980 3 Bi 0.72088646739092 0.25000000000000 0.59169978991596 208.980 4 Bi 0.77911353260908 0.75000000000000 0.09169978991596 208.980 *5 O 0.14009524023486 0.75000000000000 0.06935772194458 15.999 6 O 0.35990475976514 0.25000000000000 0.56935772194458 15.999 7 O 0.64009524023486 0.75000000000000 0.43064227805542 15.999 8 O 0.85990475976514 0.25000000000000 0.93064227805542 15.999 *9 F 0.04221281997665 0.75000000000000 0.66648986318537 18.998 10 F 0.45778718002335 0.25000000000000 0.16648986318537 18.998 11 F 0.54221281997665 0.75000000000000 0.83351013681463 18.998 12 F 0.95778718002335 0.25000000000000 0.33351013681463 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.236389660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.746651020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.239677340000002 Atomic positions (fractional): *1 Bi 0.22088646739092 0.25000000000000 0.90830021008404 208.980 > 1 2 Bi 0.27911353260908 0.75000000000000 0.40830021008404 208.980 > 2 3 Bi 0.72088646739092 0.25000000000000 0.59169978991596 208.980 > 3 4 Bi 0.77911353260908 0.75000000000000 0.09169978991596 208.980 > 4 *5 O 0.14009524023486 0.75000000000000 0.06935772194458 15.999 > 5 6 O 0.35990475976514 0.25000000000000 0.56935772194458 15.999 > 6 7 O 0.64009524023486 0.75000000000000 0.43064227805542 15.999 > 7 8 O 0.85990475976514 0.25000000000000 0.93064227805542 15.999 > 8 *9 F 0.04221281997665 0.75000000000000 0.66648986318537 18.998 > 9 10 F 0.45778718002335 0.25000000000000 0.16648986318537 18.998 > 10 11 F 0.54221281997665 0.75000000000000 0.83351013681463 18.998 > 11 12 F 0.95778718002335 0.25000000000000 0.33351013681463 18.998 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.472779320000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.239953059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.479354680000004 Atomic positions (fractional): *1 Bi 0.11044323369546 0.08333333333333 0.45415010504202 208.980 > 1 2 Bi 0.61044323369546 0.08333333333333 0.45415010504202 208.980 > 1 3 Bi 0.11044323369546 0.41666666666667 0.45415010504202 208.980 > 1 4 Bi 0.61044323369546 0.41666666666667 0.45415010504202 208.980 > 1 5 Bi 0.11044323369546 0.75000000000000 0.45415010504202 208.980 > 1 6 Bi 0.61044323369546 0.75000000000000 0.45415010504202 208.980 > 1 7 Bi 0.11044323369546 0.08333333333333 0.95415010504202 208.980 > 1 8 Bi 0.61044323369546 0.08333333333333 0.95415010504202 208.980 > 1 9 Bi 0.11044323369546 0.41666666666667 0.95415010504202 208.980 > 1 10 Bi 0.61044323369546 0.41666666666667 0.95415010504202 208.980 > 1 11 Bi 0.11044323369546 0.75000000000000 0.95415010504202 208.980 > 1 12 Bi 0.61044323369546 0.75000000000000 0.95415010504202 208.980 > 1 13 Bi 0.13955676630454 0.25000000000000 0.20415010504202 208.980 > 2 14 Bi 0.63955676630454 0.25000000000000 0.20415010504202 208.980 > 2 15 Bi 0.13955676630454 0.58333333333333 0.20415010504202 208.980 > 2 16 Bi 0.63955676630454 0.58333333333333 0.20415010504202 208.980 > 2 17 Bi 0.13955676630454 0.91666666666667 0.20415010504202 208.980 > 2 18 Bi 0.63955676630454 0.91666666666667 0.20415010504202 208.980 > 2 19 Bi 0.13955676630454 0.25000000000000 0.70415010504202 208.980 > 2 20 Bi 0.63955676630454 0.25000000000000 0.70415010504202 208.980 > 2 21 Bi 0.13955676630454 0.58333333333333 0.70415010504202 208.980 > 2 22 Bi 0.63955676630454 0.58333333333333 0.70415010504202 208.980 > 2 23 Bi 0.13955676630454 0.91666666666667 0.70415010504202 208.980 > 2 24 Bi 0.63955676630454 0.91666666666667 0.70415010504202 208.980 > 2 25 Bi 0.36044323369546 0.08333333333333 0.29584989495798 208.980 > 3 26 Bi 0.86044323369546 0.08333333333333 0.29584989495798 208.980 > 3 27 Bi 0.36044323369546 0.41666666666667 0.29584989495798 208.980 > 3 28 Bi 0.86044323369546 0.41666666666667 0.29584989495798 208.980 > 3 29 Bi 0.36044323369546 0.75000000000000 0.29584989495798 208.980 > 3 30 Bi 0.86044323369546 0.75000000000000 0.29584989495798 208.980 > 3 31 Bi 0.36044323369546 0.08333333333333 0.79584989495798 208.980 > 3 32 Bi 0.86044323369546 0.08333333333333 0.79584989495798 208.980 > 3 33 Bi 0.36044323369546 0.41666666666667 0.79584989495798 208.980 > 3 34 Bi 0.86044323369546 0.41666666666667 0.79584989495798 208.980 > 3 35 Bi 0.36044323369546 0.75000000000000 0.79584989495798 208.980 > 3 36 Bi 0.86044323369546 0.75000000000000 0.79584989495798 208.980 > 3 37 Bi 0.38955676630454 0.25000000000000 0.04584989495798 208.980 > 4 38 Bi 0.88955676630454 0.25000000000000 0.04584989495798 208.980 > 4 39 Bi 0.38955676630454 0.58333333333333 0.04584989495798 208.980 > 4 40 Bi 0.88955676630454 0.58333333333333 0.04584989495798 208.980 > 4 41 Bi 0.38955676630454 0.91666666666667 0.04584989495798 208.980 > 4 42 Bi 0.88955676630454 0.91666666666667 0.04584989495798 208.980 > 4 43 Bi 0.38955676630454 0.25000000000000 0.54584989495798 208.980 > 4 44 Bi 0.88955676630454 0.25000000000000 0.54584989495798 208.980 > 4 45 Bi 0.38955676630454 0.58333333333333 0.54584989495798 208.980 > 4 46 Bi 0.88955676630454 0.58333333333333 0.54584989495798 208.980 > 4 47 Bi 0.38955676630454 0.91666666666667 0.54584989495798 208.980 > 4 48 Bi 0.88955676630454 0.91666666666667 0.54584989495798 208.980 > 4 *49 O 0.07004762011743 0.25000000000000 0.03467886097229 15.999 > 5 50 O 0.57004762011743 0.25000000000000 0.03467886097229 15.999 > 5 51 O 0.07004762011743 0.58333333333333 0.03467886097229 15.999 > 5 52 O 0.57004762011743 0.58333333333333 0.03467886097229 15.999 > 5 53 O 0.07004762011743 0.91666666666667 0.03467886097229 15.999 > 5 54 O 0.57004762011743 0.91666666666667 0.03467886097229 15.999 > 5 55 O 0.07004762011743 0.25000000000000 0.53467886097229 15.999 > 5 56 O 0.57004762011743 0.25000000000000 0.53467886097229 15.999 > 5 57 O 0.07004762011743 0.58333333333333 0.53467886097229 15.999 > 5 58 O 0.57004762011743 0.58333333333333 0.53467886097229 15.999 > 5 59 O 0.07004762011743 0.91666666666667 0.53467886097229 15.999 > 5 60 O 0.57004762011743 0.91666666666667 0.53467886097229 15.999 > 5 61 O 0.17995237988257 0.08333333333333 0.28467886097229 15.999 > 6 62 O 0.67995237988257 0.08333333333333 0.28467886097229 15.999 > 6 63 O 0.17995237988257 0.41666666666667 0.28467886097229 15.999 > 6 64 O 0.67995237988257 0.41666666666667 0.28467886097229 15.999 > 6 65 O 0.17995237988257 0.75000000000000 0.28467886097229 15.999 > 6 66 O 0.67995237988257 0.75000000000000 0.28467886097229 15.999 > 6 67 O 0.17995237988257 0.08333333333333 0.78467886097229 15.999 > 6 68 O 0.67995237988257 0.08333333333333 0.78467886097229 15.999 > 6 69 O 0.17995237988257 0.41666666666667 0.78467886097229 15.999 > 6 70 O 0.67995237988257 0.41666666666667 0.78467886097229 15.999 > 6 71 O 0.17995237988257 0.75000000000000 0.78467886097229 15.999 > 6 72 O 0.67995237988257 0.75000000000000 0.78467886097229 15.999 > 6 73 O 0.32004762011743 0.25000000000000 0.21532113902771 15.999 > 7 74 O 0.82004762011743 0.25000000000000 0.21532113902771 15.999 > 7 75 O 0.32004762011743 0.58333333333333 0.21532113902771 15.999 > 7 76 O 0.82004762011743 0.58333333333333 0.21532113902771 15.999 > 7 77 O 0.32004762011743 0.91666666666667 0.21532113902771 15.999 > 7 78 O 0.82004762011743 0.91666666666667 0.21532113902771 15.999 > 7 79 O 0.32004762011743 0.25000000000000 0.71532113902771 15.999 > 7 80 O 0.82004762011743 0.25000000000000 0.71532113902771 15.999 > 7 81 O 0.32004762011743 0.58333333333333 0.71532113902771 15.999 > 7 82 O 0.82004762011743 0.58333333333333 0.71532113902771 15.999 > 7 83 O 0.32004762011743 0.91666666666667 0.71532113902771 15.999 > 7 84 O 0.82004762011743 0.91666666666667 0.71532113902771 15.999 > 7 85 O 0.42995237988257 0.08333333333333 0.46532113902771 15.999 > 8 86 O 0.92995237988257 0.08333333333333 0.46532113902771 15.999 > 8 87 O 0.42995237988257 0.41666666666667 0.46532113902771 15.999 > 8 88 O 0.92995237988257 0.41666666666667 0.46532113902771 15.999 > 8 89 O 0.42995237988257 0.75000000000000 0.46532113902771 15.999 > 8 90 O 0.92995237988257 0.75000000000000 0.46532113902771 15.999 > 8 91 O 0.42995237988257 0.08333333333333 0.96532113902771 15.999 > 8 92 O 0.92995237988257 0.08333333333333 0.96532113902771 15.999 > 8 93 O 0.42995237988257 0.41666666666667 0.96532113902771 15.999 > 8 94 O 0.92995237988257 0.41666666666667 0.96532113902771 15.999 > 8 95 O 0.42995237988257 0.75000000000000 0.96532113902771 15.999 > 8 96 O 0.92995237988257 0.75000000000000 0.96532113902771 15.999 > 8 *97 F 0.02110640998833 0.25000000000000 0.33324493159269 18.998 > 9 98 F 0.52110640998833 0.25000000000000 0.33324493159269 18.998 > 9 99 F 0.02110640998833 0.58333333333333 0.33324493159269 18.998 > 9 100 F 0.52110640998833 0.58333333333333 0.33324493159269 18.998 > 9 101 F 0.02110640998833 0.91666666666667 0.33324493159269 18.998 > 9 102 F 0.52110640998833 0.91666666666667 0.33324493159269 18.998 > 9 103 F 0.02110640998833 0.25000000000000 0.83324493159269 18.998 > 9 104 F 0.52110640998833 0.25000000000000 0.83324493159269 18.998 > 9 105 F 0.02110640998833 0.58333333333333 0.83324493159269 18.998 > 9 106 F 0.52110640998833 0.58333333333333 0.83324493159269 18.998 > 9 107 F 0.02110640998833 0.91666666666667 0.83324493159269 18.998 > 9 108 F 0.52110640998833 0.91666666666667 0.83324493159269 18.998 > 9 109 F 0.22889359001167 0.08333333333333 0.08324493159269 18.998 > 10 110 F 0.72889359001167 0.08333333333333 0.08324493159269 18.998 > 10 111 F 0.22889359001167 0.41666666666667 0.08324493159269 18.998 > 10 112 F 0.72889359001167 0.41666666666667 0.08324493159269 18.998 > 10 113 F 0.22889359001167 0.75000000000000 0.08324493159269 18.998 > 10 114 F 0.72889359001167 0.75000000000000 0.08324493159269 18.998 > 10 115 F 0.22889359001167 0.08333333333333 0.58324493159269 18.998 > 10 116 F 0.72889359001167 0.08333333333333 0.58324493159269 18.998 > 10 117 F 0.22889359001167 0.41666666666667 0.58324493159269 18.998 > 10 118 F 0.72889359001167 0.41666666666667 0.58324493159269 18.998 > 10 119 F 0.22889359001167 0.75000000000000 0.58324493159269 18.998 > 10 120 F 0.72889359001167 0.75000000000000 0.58324493159269 18.998 > 10 121 F 0.27110640998833 0.25000000000000 0.41675506840731 18.998 > 11 122 F 0.77110640998833 0.25000000000000 0.41675506840731 18.998 > 11 123 F 0.27110640998833 0.58333333333333 0.41675506840731 18.998 > 11 124 F 0.77110640998833 0.58333333333333 0.41675506840731 18.998 > 11 125 F 0.27110640998833 0.91666666666667 0.41675506840731 18.998 > 11 126 F 0.77110640998833 0.91666666666667 0.41675506840731 18.998 > 11 127 F 0.27110640998833 0.25000000000000 0.91675506840731 18.998 > 11 128 F 0.77110640998833 0.25000000000000 0.91675506840731 18.998 > 11 129 F 0.27110640998833 0.58333333333333 0.91675506840731 18.998 > 11 130 F 0.77110640998833 0.58333333333333 0.91675506840731 18.998 > 11 131 F 0.27110640998833 0.91666666666667 0.91675506840731 18.998 > 11 132 F 0.77110640998833 0.91666666666667 0.91675506840731 18.998 > 11 133 F 0.47889359001167 0.08333333333333 0.16675506840731 18.998 > 12 134 F 0.97889359001167 0.08333333333333 0.16675506840731 18.998 > 12 135 F 0.47889359001167 0.41666666666667 0.16675506840731 18.998 > 12 136 F 0.97889359001167 0.41666666666667 0.16675506840731 18.998 > 12 137 F 0.47889359001167 0.75000000000000 0.16675506840731 18.998 > 12 138 F 0.97889359001167 0.75000000000000 0.16675506840731 18.998 > 12 139 F 0.47889359001167 0.08333333333333 0.66675506840731 18.998 > 12 140 F 0.97889359001167 0.08333333333333 0.66675506840731 18.998 > 12 141 F 0.47889359001167 0.41666666666667 0.66675506840731 18.998 > 12 142 F 0.97889359001167 0.41666666666667 0.66675506840731 18.998 > 12 143 F 0.47889359001167 0.75000000000000 0.66675506840731 18.998 > 12 144 F 0.97889359001167 0.75000000000000 0.66675506840731 18.998 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0616990 0.0000000 0.0000000 0.0000000 5.5638577 0.0000000 0.0000000 0.0000000 5.0883719 -------------------------- Born effective charges -------------------------- 1 Bi 4.3531838 0.0000000 -0.3213728 0.0000000 4.6770815 0.0000000 -0.2476073 0.0000000 4.0570638 2 Bi 4.3531838 0.0000000 0.3213728 0.0000000 4.6770815 0.0000000 0.2476073 0.0000000 4.0570638 3 Bi 4.3531838 0.0000000 0.3213728 0.0000000 4.6770815 0.0000000 0.2476073 0.0000000 4.0570638 4 Bi 4.3531838 0.0000000 -0.3213728 0.0000000 4.6770815 0.0000000 -0.2476073 0.0000000 4.0570638 5 O -2.4767943 0.0000000 -0.0091886 0.0000000 -2.9703562 0.0000000 0.0845568 0.0000000 -2.1431556 6 O -2.4767943 0.0000000 0.0091886 0.0000000 -2.9703562 0.0000000 -0.0845568 0.0000000 -2.1431556 7 O -2.4767943 0.0000000 0.0091886 0.0000000 -2.9703562 0.0000000 -0.0845568 0.0000000 -2.1431556 8 O -2.4767943 0.0000000 -0.0091886 0.0000000 -2.9703562 0.0000000 0.0845568 0.0000000 -2.1431556 9 F -1.8763895 0.0000000 0.3527175 0.0000000 -1.7067253 0.0000000 0.1058761 0.0000000 -1.9139082 10 F -1.8763895 0.0000000 -0.3527175 0.0000000 -1.7067253 0.0000000 -0.1058761 0.0000000 -1.9139082 11 F -1.8763895 0.0000000 -0.3527175 0.0000000 -1.7067253 0.0000000 -0.1058761 0.0000000 -1.9139082 12 F -1.8763895 0.0000000 0.3527175 0.0000000 -1.7067253 0.0000000 0.1058761 0.0000000 -1.9139082 ---------------------------------------------------------------------------- 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: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.494 Solver_block: 200 / 240 - Time: 1.503 Solver_block: 240 / 240 - Time: 0.675 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.696 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), 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 23:02:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:02:37]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.236389660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.746651020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.239677340000002 Atomic positions (fractional): 1 Bi 0.22088646739092 0.25000000000000 0.90830021008404 208.980 2 Bi 0.27911353260908 0.75000000000000 0.40830021008404 208.980 3 Bi 0.72088646739092 0.25000000000000 0.59169978991596 208.980 4 Bi 0.77911353260908 0.75000000000000 0.09169978991596 208.980 5 O 0.14009524023486 0.75000000000000 0.06935772194458 15.999 6 O 0.35990475976514 0.25000000000000 0.56935772194458 15.999 7 O 0.64009524023486 0.75000000000000 0.43064227805542 15.999 8 O 0.85990475976514 0.25000000000000 0.93064227805542 15.999 9 F 0.04221281997665 0.75000000000000 0.66648986318537 18.998 10 F 0.45778718002335 0.25000000000000 0.16648986318537 18.998 11 F 0.54221281997665 0.75000000000000 0.83351013681463 18.998 12 F 0.95778718002335 0.25000000000000 0.33351013681463 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.472779320000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.239953059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.479354680000004 Atomic positions (fractional): 1 Bi 0.11044323369546 0.08333333333333 0.45415010504202 208.980 > 1 2 Bi 0.61044323369546 0.08333333333333 0.45415010504202 208.980 > 1 3 Bi 0.11044323369546 0.41666666666667 0.45415010504202 208.980 > 1 4 Bi 0.61044323369546 0.41666666666667 0.45415010504202 208.980 > 1 5 Bi 0.11044323369546 0.75000000000000 0.45415010504202 208.980 > 1 6 Bi 0.61044323369546 0.75000000000000 0.45415010504202 208.980 > 1 7 Bi 0.11044323369546 0.08333333333333 0.95415010504202 208.980 > 1 8 Bi 0.61044323369546 0.08333333333333 0.95415010504202 208.980 > 1 9 Bi 0.11044323369546 0.41666666666667 0.95415010504202 208.980 > 1 10 Bi 0.61044323369546 0.41666666666667 0.95415010504202 208.980 > 1 11 Bi 0.11044323369546 0.75000000000000 0.95415010504202 208.980 > 1 12 Bi 0.61044323369546 0.75000000000000 0.95415010504202 208.980 > 1 13 Bi 0.13955676630454 0.25000000000000 0.20415010504202 208.980 > 13 14 Bi 0.63955676630454 0.25000000000000 0.20415010504202 208.980 > 13 15 Bi 0.13955676630454 0.58333333333333 0.20415010504202 208.980 > 13 16 Bi 0.63955676630454 0.58333333333333 0.20415010504202 208.980 > 13 17 Bi 0.13955676630454 0.91666666666667 0.20415010504202 208.980 > 13 18 Bi 0.63955676630454 0.91666666666667 0.20415010504202 208.980 > 13 19 Bi 0.13955676630454 0.25000000000000 0.70415010504202 208.980 > 13 20 Bi 0.63955676630454 0.25000000000000 0.70415010504202 208.980 > 13 21 Bi 0.13955676630454 0.58333333333333 0.70415010504202 208.980 > 13 22 Bi 0.63955676630454 0.58333333333333 0.70415010504202 208.980 > 13 23 Bi 0.13955676630454 0.91666666666667 0.70415010504202 208.980 > 13 24 Bi 0.63955676630454 0.91666666666667 0.70415010504202 208.980 > 13 25 Bi 0.36044323369546 0.08333333333333 0.29584989495798 208.980 > 25 26 Bi 0.86044323369546 0.08333333333333 0.29584989495798 208.980 > 25 27 Bi 0.36044323369546 0.41666666666667 0.29584989495798 208.980 > 25 28 Bi 0.86044323369546 0.41666666666667 0.29584989495798 208.980 > 25 29 Bi 0.36044323369546 0.75000000000000 0.29584989495798 208.980 > 25 30 Bi 0.86044323369546 0.75000000000000 0.29584989495798 208.980 > 25 31 Bi 0.36044323369546 0.08333333333333 0.79584989495798 208.980 > 25 32 Bi 0.86044323369546 0.08333333333333 0.79584989495798 208.980 > 25 33 Bi 0.36044323369546 0.41666666666667 0.79584989495798 208.980 > 25 34 Bi 0.86044323369546 0.41666666666667 0.79584989495798 208.980 > 25 35 Bi 0.36044323369546 0.75000000000000 0.79584989495798 208.980 > 25 36 Bi 0.86044323369546 0.75000000000000 0.79584989495798 208.980 > 25 37 Bi 0.38955676630454 0.25000000000000 0.04584989495798 208.980 > 37 38 Bi 0.88955676630454 0.25000000000000 0.04584989495798 208.980 > 37 39 Bi 0.38955676630454 0.58333333333333 0.04584989495798 208.980 > 37 40 Bi 0.88955676630454 0.58333333333333 0.04584989495798 208.980 > 37 41 Bi 0.38955676630454 0.91666666666667 0.04584989495798 208.980 > 37 42 Bi 0.88955676630454 0.91666666666667 0.04584989495798 208.980 > 37 43 Bi 0.38955676630454 0.25000000000000 0.54584989495798 208.980 > 37 44 Bi 0.88955676630454 0.25000000000000 0.54584989495798 208.980 > 37 45 Bi 0.38955676630454 0.58333333333333 0.54584989495798 208.980 > 37 46 Bi 0.88955676630454 0.58333333333333 0.54584989495798 208.980 > 37 47 Bi 0.38955676630454 0.91666666666667 0.54584989495798 208.980 > 37 48 Bi 0.88955676630454 0.91666666666667 0.54584989495798 208.980 > 37 49 O 0.07004762011743 0.25000000000000 0.03467886097229 15.999 > 49 50 O 0.57004762011743 0.25000000000000 0.03467886097229 15.999 > 49 51 O 0.07004762011743 0.58333333333333 0.03467886097229 15.999 > 49 52 O 0.57004762011743 0.58333333333333 0.03467886097229 15.999 > 49 53 O 0.07004762011743 0.91666666666667 0.03467886097229 15.999 > 49 54 O 0.57004762011743 0.91666666666667 0.03467886097229 15.999 > 49 55 O 0.07004762011743 0.25000000000000 0.53467886097229 15.999 > 49 56 O 0.57004762011743 0.25000000000000 0.53467886097229 15.999 > 49 57 O 0.07004762011743 0.58333333333333 0.53467886097229 15.999 > 49 58 O 0.57004762011743 0.58333333333333 0.53467886097229 15.999 > 49 59 O 0.07004762011743 0.91666666666667 0.53467886097229 15.999 > 49 60 O 0.57004762011743 0.91666666666667 0.53467886097229 15.999 > 49 61 O 0.17995237988257 0.08333333333333 0.28467886097229 15.999 > 61 62 O 0.67995237988257 0.08333333333333 0.28467886097229 15.999 > 61 63 O 0.17995237988257 0.41666666666667 0.28467886097229 15.999 > 61 64 O 0.67995237988257 0.41666666666667 0.28467886097229 15.999 > 61 65 O 0.17995237988257 0.75000000000000 0.28467886097229 15.999 > 61 66 O 0.67995237988257 0.75000000000000 0.28467886097229 15.999 > 61 67 O 0.17995237988257 0.08333333333333 0.78467886097229 15.999 > 61 68 O 0.67995237988257 0.08333333333333 0.78467886097229 15.999 > 61 69 O 0.17995237988257 0.41666666666667 0.78467886097229 15.999 > 61 70 O 0.67995237988257 0.41666666666667 0.78467886097229 15.999 > 61 71 O 0.17995237988257 0.75000000000000 0.78467886097229 15.999 > 61 72 O 0.67995237988257 0.75000000000000 0.78467886097229 15.999 > 61 73 O 0.32004762011743 0.25000000000000 0.21532113902771 15.999 > 73 74 O 0.82004762011743 0.25000000000000 0.21532113902771 15.999 > 73 75 O 0.32004762011743 0.58333333333333 0.21532113902771 15.999 > 73 76 O 0.82004762011743 0.58333333333333 0.21532113902771 15.999 > 73 77 O 0.32004762011743 0.91666666666667 0.21532113902771 15.999 > 73 78 O 0.82004762011743 0.91666666666667 0.21532113902771 15.999 > 73 79 O 0.32004762011743 0.25000000000000 0.71532113902771 15.999 > 73 80 O 0.82004762011743 0.25000000000000 0.71532113902771 15.999 > 73 81 O 0.32004762011743 0.58333333333333 0.71532113902771 15.999 > 73 82 O 0.82004762011743 0.58333333333333 0.71532113902771 15.999 > 73 83 O 0.32004762011743 0.91666666666667 0.71532113902771 15.999 > 73 84 O 0.82004762011743 0.91666666666667 0.71532113902771 15.999 > 73 85 O 0.42995237988257 0.08333333333333 0.46532113902771 15.999 > 85 86 O 0.92995237988257 0.08333333333333 0.46532113902771 15.999 > 85 87 O 0.42995237988257 0.41666666666667 0.46532113902771 15.999 > 85 88 O 0.92995237988257 0.41666666666667 0.46532113902771 15.999 > 85 89 O 0.42995237988257 0.75000000000000 0.46532113902771 15.999 > 85 90 O 0.92995237988257 0.75000000000000 0.46532113902771 15.999 > 85 91 O 0.42995237988257 0.08333333333333 0.96532113902771 15.999 > 85 92 O 0.92995237988257 0.08333333333333 0.96532113902771 15.999 > 85 93 O 0.42995237988257 0.41666666666667 0.96532113902771 15.999 > 85 94 O 0.92995237988257 0.41666666666667 0.96532113902771 15.999 > 85 95 O 0.42995237988257 0.75000000000000 0.96532113902771 15.999 > 85 96 O 0.92995237988257 0.75000000000000 0.96532113902771 15.999 > 85 97 F 0.02110640998833 0.25000000000000 0.33324493159269 18.998 > 97 98 F 0.52110640998833 0.25000000000000 0.33324493159269 18.998 > 97 99 F 0.02110640998833 0.58333333333333 0.33324493159269 18.998 > 97 100 F 0.52110640998833 0.58333333333333 0.33324493159269 18.998 > 97 101 F 0.02110640998833 0.91666666666667 0.33324493159269 18.998 > 97 102 F 0.52110640998833 0.91666666666667 0.33324493159269 18.998 > 97 103 F 0.02110640998833 0.25000000000000 0.83324493159269 18.998 > 97 104 F 0.52110640998833 0.25000000000000 0.83324493159269 18.998 > 97 105 F 0.02110640998833 0.58333333333333 0.83324493159269 18.998 > 97 106 F 0.52110640998833 0.58333333333333 0.83324493159269 18.998 > 97 107 F 0.02110640998833 0.91666666666667 0.83324493159269 18.998 > 97 108 F 0.52110640998833 0.91666666666667 0.83324493159269 18.998 > 97 109 F 0.22889359001167 0.08333333333333 0.08324493159269 18.998 > 109 110 F 0.72889359001167 0.08333333333333 0.08324493159269 18.998 > 109 111 F 0.22889359001167 0.41666666666667 0.08324493159269 18.998 > 109 112 F 0.72889359001167 0.41666666666667 0.08324493159269 18.998 > 109 113 F 0.22889359001167 0.75000000000000 0.08324493159269 18.998 > 109 114 F 0.72889359001167 0.75000000000000 0.08324493159269 18.998 > 109 115 F 0.22889359001167 0.08333333333333 0.58324493159269 18.998 > 109 116 F 0.72889359001167 0.08333333333333 0.58324493159269 18.998 > 109 117 F 0.22889359001167 0.41666666666667 0.58324493159269 18.998 > 109 118 F 0.72889359001167 0.41666666666667 0.58324493159269 18.998 > 109 119 F 0.22889359001167 0.75000000000000 0.58324493159269 18.998 > 109 120 F 0.72889359001167 0.75000000000000 0.58324493159269 18.998 > 109 121 F 0.27110640998833 0.25000000000000 0.41675506840731 18.998 > 121 122 F 0.77110640998833 0.25000000000000 0.41675506840731 18.998 > 121 123 F 0.27110640998833 0.58333333333333 0.41675506840731 18.998 > 121 124 F 0.77110640998833 0.58333333333333 0.41675506840731 18.998 > 121 125 F 0.27110640998833 0.91666666666667 0.41675506840731 18.998 > 121 126 F 0.77110640998833 0.91666666666667 0.41675506840731 18.998 > 121 127 F 0.27110640998833 0.25000000000000 0.91675506840731 18.998 > 121 128 F 0.77110640998833 0.25000000000000 0.91675506840731 18.998 > 121 129 F 0.27110640998833 0.58333333333333 0.91675506840731 18.998 > 121 130 F 0.77110640998833 0.58333333333333 0.91675506840731 18.998 > 121 131 F 0.27110640998833 0.91666666666667 0.91675506840731 18.998 > 121 132 F 0.77110640998833 0.91666666666667 0.91675506840731 18.998 > 121 133 F 0.47889359001167 0.08333333333333 0.16675506840731 18.998 > 133 134 F 0.97889359001167 0.08333333333333 0.16675506840731 18.998 > 133 135 F 0.47889359001167 0.41666666666667 0.16675506840731 18.998 > 133 136 F 0.97889359001167 0.41666666666667 0.16675506840731 18.998 > 133 137 F 0.47889359001167 0.75000000000000 0.16675506840731 18.998 > 133 138 F 0.97889359001167 0.75000000000000 0.16675506840731 18.998 > 133 139 F 0.47889359001167 0.08333333333333 0.66675506840731 18.998 > 133 140 F 0.97889359001167 0.08333333333333 0.66675506840731 18.998 > 133 141 F 0.47889359001167 0.41666666666667 0.66675506840731 18.998 > 133 142 F 0.97889359001167 0.41666666666667 0.66675506840731 18.998 > 133 143 F 0.47889359001167 0.75000000000000 0.66675506840731 18.998 > 133 144 F 0.97889359001167 0.75000000000000 0.66675506840731 18.998 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0616990 0.0000000 0.0000000 0.0000000 5.5638577 0.0000000 0.0000000 0.0000000 5.0883719 -------------------------- Born effective charges -------------------------- 1 Bi 4.3531838 0.0000000 -0.3213728 0.0000000 4.6770815 0.0000000 -0.2476073 0.0000000 4.0570638 2 Bi 4.3531838 0.0000000 0.3213728 0.0000000 4.6770815 0.0000000 0.2476073 0.0000000 4.0570638 3 Bi 4.3531838 0.0000000 0.3213728 0.0000000 4.6770815 0.0000000 0.2476073 0.0000000 4.0570638 4 Bi 4.3531838 0.0000000 -0.3213728 0.0000000 4.6770815 0.0000000 -0.2476073 0.0000000 4.0570638 5 O -2.4767943 0.0000000 -0.0091886 0.0000000 -2.9703562 0.0000000 0.0845568 0.0000000 -2.1431556 6 O -2.4767943 0.0000000 0.0091886 0.0000000 -2.9703562 0.0000000 -0.0845568 0.0000000 -2.1431556 7 O -2.4767943 0.0000000 0.0091886 0.0000000 -2.9703562 0.0000000 -0.0845568 0.0000000 -2.1431556 8 O -2.4767943 0.0000000 -0.0091886 0.0000000 -2.9703562 0.0000000 0.0845568 0.0000000 -2.1431556 9 F -1.8763895 0.0000000 0.3527175 0.0000000 -1.7067253 0.0000000 0.1058761 0.0000000 -1.9139082 10 F -1.8763895 0.0000000 -0.3527175 0.0000000 -1.7067253 0.0000000 -0.1058761 0.0000000 -1.9139082 11 F -1.8763895 0.0000000 -0.3527175 0.0000000 -1.7067253 0.0000000 -0.1058761 0.0000000 -1.9139082 12 F -1.8763895 0.0000000 0.3527175 0.0000000 -1.7067253 0.0000000 0.1058761 0.0000000 -1.9139082 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): 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 23:02:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:02:53]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.236389660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.746651020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.239677340000002 Atomic positions (fractional): 1 Bi 0.22088646739092 0.25000000000000 0.90830021008404 208.980 2 Bi 0.27911353260908 0.75000000000000 0.40830021008404 208.980 3 Bi 0.72088646739092 0.25000000000000 0.59169978991596 208.980 4 Bi 0.77911353260908 0.75000000000000 0.09169978991596 208.980 5 O 0.14009524023486 0.75000000000000 0.06935772194458 15.999 6 O 0.35990475976514 0.25000000000000 0.56935772194458 15.999 7 O 0.64009524023486 0.75000000000000 0.43064227805542 15.999 8 O 0.85990475976514 0.25000000000000 0.93064227805542 15.999 9 F 0.04221281997665 0.75000000000000 0.66648986318537 18.998 10 F 0.45778718002335 0.25000000000000 0.16648986318537 18.998 11 F 0.54221281997665 0.75000000000000 0.83351013681463 18.998 12 F 0.95778718002335 0.25000000000000 0.33351013681463 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.472779320000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.239953059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.479354680000004 Atomic positions (fractional): 1 Bi 0.11044323369546 0.08333333333333 0.45415010504202 208.980 > 1 2 Bi 0.61044323369546 0.08333333333333 0.45415010504202 208.980 > 1 3 Bi 0.11044323369546 0.41666666666667 0.45415010504202 208.980 > 1 4 Bi 0.61044323369546 0.41666666666667 0.45415010504202 208.980 > 1 5 Bi 0.11044323369546 0.75000000000000 0.45415010504202 208.980 > 1 6 Bi 0.61044323369546 0.75000000000000 0.45415010504202 208.980 > 1 7 Bi 0.11044323369546 0.08333333333333 0.95415010504202 208.980 > 1 8 Bi 0.61044323369546 0.08333333333333 0.95415010504202 208.980 > 1 9 Bi 0.11044323369546 0.41666666666667 0.95415010504202 208.980 > 1 10 Bi 0.61044323369546 0.41666666666667 0.95415010504202 208.980 > 1 11 Bi 0.11044323369546 0.75000000000000 0.95415010504202 208.980 > 1 12 Bi 0.61044323369546 0.75000000000000 0.95415010504202 208.980 > 1 13 Bi 0.13955676630454 0.25000000000000 0.20415010504202 208.980 > 13 14 Bi 0.63955676630454 0.25000000000000 0.20415010504202 208.980 > 13 15 Bi 0.13955676630454 0.58333333333333 0.20415010504202 208.980 > 13 16 Bi 0.63955676630454 0.58333333333333 0.20415010504202 208.980 > 13 17 Bi 0.13955676630454 0.91666666666667 0.20415010504202 208.980 > 13 18 Bi 0.63955676630454 0.91666666666667 0.20415010504202 208.980 > 13 19 Bi 0.13955676630454 0.25000000000000 0.70415010504202 208.980 > 13 20 Bi 0.63955676630454 0.25000000000000 0.70415010504202 208.980 > 13 21 Bi 0.13955676630454 0.58333333333333 0.70415010504202 208.980 > 13 22 Bi 0.63955676630454 0.58333333333333 0.70415010504202 208.980 > 13 23 Bi 0.13955676630454 0.91666666666667 0.70415010504202 208.980 > 13 24 Bi 0.63955676630454 0.91666666666667 0.70415010504202 208.980 > 13 25 Bi 0.36044323369546 0.08333333333333 0.29584989495798 208.980 > 25 26 Bi 0.86044323369546 0.08333333333333 0.29584989495798 208.980 > 25 27 Bi 0.36044323369546 0.41666666666667 0.29584989495798 208.980 > 25 28 Bi 0.86044323369546 0.41666666666667 0.29584989495798 208.980 > 25 29 Bi 0.36044323369546 0.75000000000000 0.29584989495798 208.980 > 25 30 Bi 0.86044323369546 0.75000000000000 0.29584989495798 208.980 > 25 31 Bi 0.36044323369546 0.08333333333333 0.79584989495798 208.980 > 25 32 Bi 0.86044323369546 0.08333333333333 0.79584989495798 208.980 > 25 33 Bi 0.36044323369546 0.41666666666667 0.79584989495798 208.980 > 25 34 Bi 0.86044323369546 0.41666666666667 0.79584989495798 208.980 > 25 35 Bi 0.36044323369546 0.75000000000000 0.79584989495798 208.980 > 25 36 Bi 0.86044323369546 0.75000000000000 0.79584989495798 208.980 > 25 37 Bi 0.38955676630454 0.25000000000000 0.04584989495798 208.980 > 37 38 Bi 0.88955676630454 0.25000000000000 0.04584989495798 208.980 > 37 39 Bi 0.38955676630454 0.58333333333333 0.04584989495798 208.980 > 37 40 Bi 0.88955676630454 0.58333333333333 0.04584989495798 208.980 > 37 41 Bi 0.38955676630454 0.91666666666667 0.04584989495798 208.980 > 37 42 Bi 0.88955676630454 0.91666666666667 0.04584989495798 208.980 > 37 43 Bi 0.38955676630454 0.25000000000000 0.54584989495798 208.980 > 37 44 Bi 0.88955676630454 0.25000000000000 0.54584989495798 208.980 > 37 45 Bi 0.38955676630454 0.58333333333333 0.54584989495798 208.980 > 37 46 Bi 0.88955676630454 0.58333333333333 0.54584989495798 208.980 > 37 47 Bi 0.38955676630454 0.91666666666667 0.54584989495798 208.980 > 37 48 Bi 0.88955676630454 0.91666666666667 0.54584989495798 208.980 > 37 49 O 0.07004762011743 0.25000000000000 0.03467886097229 15.999 > 49 50 O 0.57004762011743 0.25000000000000 0.03467886097229 15.999 > 49 51 O 0.07004762011743 0.58333333333333 0.03467886097229 15.999 > 49 52 O 0.57004762011743 0.58333333333333 0.03467886097229 15.999 > 49 53 O 0.07004762011743 0.91666666666667 0.03467886097229 15.999 > 49 54 O 0.57004762011743 0.91666666666667 0.03467886097229 15.999 > 49 55 O 0.07004762011743 0.25000000000000 0.53467886097229 15.999 > 49 56 O 0.57004762011743 0.25000000000000 0.53467886097229 15.999 > 49 57 O 0.07004762011743 0.58333333333333 0.53467886097229 15.999 > 49 58 O 0.57004762011743 0.58333333333333 0.53467886097229 15.999 > 49 59 O 0.07004762011743 0.91666666666667 0.53467886097229 15.999 > 49 60 O 0.57004762011743 0.91666666666667 0.53467886097229 15.999 > 49 61 O 0.17995237988257 0.08333333333333 0.28467886097229 15.999 > 61 62 O 0.67995237988257 0.08333333333333 0.28467886097229 15.999 > 61 63 O 0.17995237988257 0.41666666666667 0.28467886097229 15.999 > 61 64 O 0.67995237988257 0.41666666666667 0.28467886097229 15.999 > 61 65 O 0.17995237988257 0.75000000000000 0.28467886097229 15.999 > 61 66 O 0.67995237988257 0.75000000000000 0.28467886097229 15.999 > 61 67 O 0.17995237988257 0.08333333333333 0.78467886097229 15.999 > 61 68 O 0.67995237988257 0.08333333333333 0.78467886097229 15.999 > 61 69 O 0.17995237988257 0.41666666666667 0.78467886097229 15.999 > 61 70 O 0.67995237988257 0.41666666666667 0.78467886097229 15.999 > 61 71 O 0.17995237988257 0.75000000000000 0.78467886097229 15.999 > 61 72 O 0.67995237988257 0.75000000000000 0.78467886097229 15.999 > 61 73 O 0.32004762011743 0.25000000000000 0.21532113902771 15.999 > 73 74 O 0.82004762011743 0.25000000000000 0.21532113902771 15.999 > 73 75 O 0.32004762011743 0.58333333333333 0.21532113902771 15.999 > 73 76 O 0.82004762011743 0.58333333333333 0.21532113902771 15.999 > 73 77 O 0.32004762011743 0.91666666666667 0.21532113902771 15.999 > 73 78 O 0.82004762011743 0.91666666666667 0.21532113902771 15.999 > 73 79 O 0.32004762011743 0.25000000000000 0.71532113902771 15.999 > 73 80 O 0.82004762011743 0.25000000000000 0.71532113902771 15.999 > 73 81 O 0.32004762011743 0.58333333333333 0.71532113902771 15.999 > 73 82 O 0.82004762011743 0.58333333333333 0.71532113902771 15.999 > 73 83 O 0.32004762011743 0.91666666666667 0.71532113902771 15.999 > 73 84 O 0.82004762011743 0.91666666666667 0.71532113902771 15.999 > 73 85 O 0.42995237988257 0.08333333333333 0.46532113902771 15.999 > 85 86 O 0.92995237988257 0.08333333333333 0.46532113902771 15.999 > 85 87 O 0.42995237988257 0.41666666666667 0.46532113902771 15.999 > 85 88 O 0.92995237988257 0.41666666666667 0.46532113902771 15.999 > 85 89 O 0.42995237988257 0.75000000000000 0.46532113902771 15.999 > 85 90 O 0.92995237988257 0.75000000000000 0.46532113902771 15.999 > 85 91 O 0.42995237988257 0.08333333333333 0.96532113902771 15.999 > 85 92 O 0.92995237988257 0.08333333333333 0.96532113902771 15.999 > 85 93 O 0.42995237988257 0.41666666666667 0.96532113902771 15.999 > 85 94 O 0.92995237988257 0.41666666666667 0.96532113902771 15.999 > 85 95 O 0.42995237988257 0.75000000000000 0.96532113902771 15.999 > 85 96 O 0.92995237988257 0.75000000000000 0.96532113902771 15.999 > 85 97 F 0.02110640998833 0.25000000000000 0.33324493159269 18.998 > 97 98 F 0.52110640998833 0.25000000000000 0.33324493159269 18.998 > 97 99 F 0.02110640998833 0.58333333333333 0.33324493159269 18.998 > 97 100 F 0.52110640998833 0.58333333333333 0.33324493159269 18.998 > 97 101 F 0.02110640998833 0.91666666666667 0.33324493159269 18.998 > 97 102 F 0.52110640998833 0.91666666666667 0.33324493159269 18.998 > 97 103 F 0.02110640998833 0.25000000000000 0.83324493159269 18.998 > 97 104 F 0.52110640998833 0.25000000000000 0.83324493159269 18.998 > 97 105 F 0.02110640998833 0.58333333333333 0.83324493159269 18.998 > 97 106 F 0.52110640998833 0.58333333333333 0.83324493159269 18.998 > 97 107 F 0.02110640998833 0.91666666666667 0.83324493159269 18.998 > 97 108 F 0.52110640998833 0.91666666666667 0.83324493159269 18.998 > 97 109 F 0.22889359001167 0.08333333333333 0.08324493159269 18.998 > 109 110 F 0.72889359001167 0.08333333333333 0.08324493159269 18.998 > 109 111 F 0.22889359001167 0.41666666666667 0.08324493159269 18.998 > 109 112 F 0.72889359001167 0.41666666666667 0.08324493159269 18.998 > 109 113 F 0.22889359001167 0.75000000000000 0.08324493159269 18.998 > 109 114 F 0.72889359001167 0.75000000000000 0.08324493159269 18.998 > 109 115 F 0.22889359001167 0.08333333333333 0.58324493159269 18.998 > 109 116 F 0.72889359001167 0.08333333333333 0.58324493159269 18.998 > 109 117 F 0.22889359001167 0.41666666666667 0.58324493159269 18.998 > 109 118 F 0.72889359001167 0.41666666666667 0.58324493159269 18.998 > 109 119 F 0.22889359001167 0.75000000000000 0.58324493159269 18.998 > 109 120 F 0.72889359001167 0.75000000000000 0.58324493159269 18.998 > 109 121 F 0.27110640998833 0.25000000000000 0.41675506840731 18.998 > 121 122 F 0.77110640998833 0.25000000000000 0.41675506840731 18.998 > 121 123 F 0.27110640998833 0.58333333333333 0.41675506840731 18.998 > 121 124 F 0.77110640998833 0.58333333333333 0.41675506840731 18.998 > 121 125 F 0.27110640998833 0.91666666666667 0.41675506840731 18.998 > 121 126 F 0.77110640998833 0.91666666666667 0.41675506840731 18.998 > 121 127 F 0.27110640998833 0.25000000000000 0.91675506840731 18.998 > 121 128 F 0.77110640998833 0.25000000000000 0.91675506840731 18.998 > 121 129 F 0.27110640998833 0.58333333333333 0.91675506840731 18.998 > 121 130 F 0.77110640998833 0.58333333333333 0.91675506840731 18.998 > 121 131 F 0.27110640998833 0.91666666666667 0.91675506840731 18.998 > 121 132 F 0.77110640998833 0.91666666666667 0.91675506840731 18.998 > 121 133 F 0.47889359001167 0.08333333333333 0.16675506840731 18.998 > 133 134 F 0.97889359001167 0.08333333333333 0.16675506840731 18.998 > 133 135 F 0.47889359001167 0.41666666666667 0.16675506840731 18.998 > 133 136 F 0.97889359001167 0.41666666666667 0.16675506840731 18.998 > 133 137 F 0.47889359001167 0.75000000000000 0.16675506840731 18.998 > 133 138 F 0.97889359001167 0.75000000000000 0.16675506840731 18.998 > 133 139 F 0.47889359001167 0.08333333333333 0.66675506840731 18.998 > 133 140 F 0.97889359001167 0.08333333333333 0.66675506840731 18.998 > 133 141 F 0.47889359001167 0.41666666666667 0.66675506840731 18.998 > 133 142 F 0.97889359001167 0.41666666666667 0.66675506840731 18.998 > 133 143 F 0.47889359001167 0.75000000000000 0.66675506840731 18.998 > 133 144 F 0.97889359001167 0.75000000000000 0.66675506840731 18.998 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0616990 0.0000000 0.0000000 0.0000000 5.5638577 0.0000000 0.0000000 0.0000000 5.0883719 -------------------------- Born effective charges -------------------------- 1 Bi 4.3531838 0.0000000 -0.3213728 0.0000000 4.6770815 0.0000000 -0.2476073 0.0000000 4.0570638 2 Bi 4.3531838 0.0000000 0.3213728 0.0000000 4.6770815 0.0000000 0.2476073 0.0000000 4.0570638 3 Bi 4.3531838 0.0000000 0.3213728 0.0000000 4.6770815 0.0000000 0.2476073 0.0000000 4.0570638 4 Bi 4.3531838 0.0000000 -0.3213728 0.0000000 4.6770815 0.0000000 -0.2476073 0.0000000 4.0570638 5 O -2.4767943 0.0000000 -0.0091886 0.0000000 -2.9703562 0.0000000 0.0845568 0.0000000 -2.1431556 6 O -2.4767943 0.0000000 0.0091886 0.0000000 -2.9703562 0.0000000 -0.0845568 0.0000000 -2.1431556 7 O -2.4767943 0.0000000 0.0091886 0.0000000 -2.9703562 0.0000000 -0.0845568 0.0000000 -2.1431556 8 O -2.4767943 0.0000000 -0.0091886 0.0000000 -2.9703562 0.0000000 0.0845568 0.0000000 -2.1431556 9 F -1.8763895 0.0000000 0.3527175 0.0000000 -1.7067253 0.0000000 0.1058761 0.0000000 -1.9139082 10 F -1.8763895 0.0000000 -0.3527175 0.0000000 -1.7067253 0.0000000 -0.1058761 0.0000000 -1.9139082 11 F -1.8763895 0.0000000 -0.3527175 0.0000000 -1.7067253 0.0000000 -0.1058761 0.0000000 -1.9139082 12 F -1.8763895 0.0000000 0.3527175 0.0000000 -1.7067253 0.0000000 0.1058761 0.0000000 -1.9139082 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) 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 ... [ 8 13 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.75, Number of G-points: 303, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.571 ( 0.000 0.000 0.000) 0.000 5.993 ( 0.000 0.000 0.000) 0.000 6.614 ( 0.000 0.000 0.000) 0.000 6.829 ( 0.000 0.000 0.000) 0.000 8.209 ( 0.000 0.000 0.000) 0.000 9.464 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.388 ( 0.000 0.000 0.000) 0.000 11.077 ( 0.000 0.000 0.000) 0.000 11.820 ( 0.000 0.000 0.000) 0.000 12.504 ( 0.000 0.000 0.000) 0.000 12.804 ( 0.000 0.000 0.000) 0.000 12.916 ( 0.000 0.000 0.000) 0.000 13.107 ( 0.000 0.000 0.000) 0.000 13.781 ( 0.000 0.000 0.000) 0.000 14.160 ( 0.000 0.000 0.000) 0.000 15.054 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 17.928 0.000 0.000) 17.928 0.417 ( 19.542 0.000 0.000) 19.542 0.660 ( 32.358 0.000 0.000) 32.358 1.137 ( 0.100 0.000 0.000) 0.100 2.021 ( -6.741 0.000 0.000) 6.741 2.094 ( -6.051 0.000 0.000) 6.051 2.159 ( -0.061 0.000 0.000) 0.061 2.249 ( -0.482 0.000 0.000) 0.482 3.162 ( -16.685 0.000 0.000) 16.685 3.555 ( -7.857 0.000 0.000) 7.857 3.564 ( 5.930 0.000 0.000) 5.930 3.771 ( 11.101 0.000 0.000) 11.101 4.125 ( 0.359 0.000 0.000) 0.359 4.707 ( -12.258 0.000 0.000) 12.258 4.848 ( -3.917 0.000 0.000) 3.917 4.872 ( 6.690 0.000 0.000) 6.690 5.308 ( 6.328 0.000 0.000) 6.328 5.312 ( -10.848 0.000 0.000) 10.848 5.333 ( -0.289 0.000 0.000) 0.289 5.550 ( -2.089 0.000 0.000) 2.089 6.102 ( 9.123 0.000 0.000) 9.123 6.823 ( -0.519 0.000 0.000) 0.519 7.868 ( 5.367 0.000 0.000) 5.367 8.219 ( 0.937 0.000 0.000) 0.937 10.145 ( 3.112 0.000 0.000) 3.112 10.424 ( 3.550 0.000 0.000) 3.550 11.047 ( -3.136 0.000 0.000) 3.136 11.720 ( -9.280 0.000 0.000) 9.280 12.449 ( -1.821 0.000 0.000) 1.821 12.457 ( -4.316 0.000 0.000) 4.316 12.814 ( 1.458 0.000 0.000) 1.458 12.991 ( 6.791 0.000 0.000) 6.791 13.112 ( 0.329 0.000 0.000) 0.329 13.763 ( -1.840 0.000 0.000) 1.840 14.320 ( 14.936 0.000 0.000) 14.936 16.265 ( -3.730 0.000 0.000) 3.730 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 17.850 0.000 0.000) 17.850 0.762 ( 14.481 0.000 0.000) 14.481 1.140 ( 0.111 0.000 0.000) 0.111 1.272 ( 27.470 0.000 0.000) 27.470 1.831 ( -11.542 0.000 0.000) 11.542 1.925 ( -9.894 0.000 0.000) 9.894 2.160 ( 0.155 0.000 0.000) 0.155 2.235 ( -0.932 0.000 0.000) 0.932 2.854 ( -12.819 0.000 0.000) 12.819 3.417 ( -5.889 0.000 0.000) 5.889 3.737 ( 11.120 0.000 0.000) 11.120 3.936 ( 5.125 0.000 0.000) 5.125 4.066 ( -5.842 0.000 0.000) 5.842 4.468 ( -10.152 0.000 0.000) 10.152 4.732 ( -7.646 0.000 0.000) 7.646 4.908 ( -8.845 0.000 0.000) 8.845 5.183 ( 3.529 0.000 0.000) 3.529 5.328 ( -0.178 0.000 0.000) 0.178 5.407 ( 3.372 0.000 0.000) 3.372 5.491 ( -3.586 0.000 0.000) 3.586 6.309 ( 10.867 0.000 0.000) 10.867 6.811 ( -0.792 0.000 0.000) 0.792 8.000 ( 7.166 0.000 0.000) 7.166 8.241 ( 1.053 0.000 0.000) 1.053 10.238 ( 6.139 0.000 0.000) 6.139 10.530 ( 7.033 0.000 0.000) 7.033 10.949 ( -6.679 0.000 0.000) 6.679 11.485 ( -13.399 0.000 0.000) 13.399 12.363 ( -4.199 0.000 0.000) 4.199 12.402 ( -2.662 0.000 0.000) 2.662 12.868 ( 3.682 0.000 0.000) 3.682 13.113 ( -0.431 0.000 0.000) 0.431 13.155 ( 8.951 0.000 0.000) 8.951 13.708 ( -3.662 0.000 0.000) 3.662 14.704 ( 22.077 0.000 0.000) 22.077 16.146 ( -8.344 0.000 0.000) 8.344 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 8.260 0.000 0.000) 8.260 1.059 ( 15.634 0.000 0.000) 15.634 1.137 ( -0.639 0.000 0.000) 0.639 1.547 ( -9.433 0.000 0.000) 9.433 1.720 ( 7.848 0.000 0.000) 7.848 1.755 ( -5.419 0.000 0.000) 5.419 2.168 ( 0.706 0.000 0.000) 0.706 2.213 ( -1.244 0.000 0.000) 1.244 2.728 ( 3.040 0.000 0.000) 3.040 3.269 ( -10.739 0.000 0.000) 10.739 3.941 ( -4.791 0.000 0.000) 4.791 3.967 ( -1.784 0.000 0.000) 1.784 3.996 ( 14.187 0.000 0.000) 14.187 4.355 ( -0.280 0.000 0.000) 0.280 4.542 ( -11.322 0.000 0.000) 11.322 4.656 ( -12.822 0.000 0.000) 12.822 5.316 ( 6.594 0.000 0.000) 6.594 5.331 ( 0.648 0.000 0.000) 0.648 5.417 ( -3.556 0.000 0.000) 3.556 5.443 ( 0.198 0.000 0.000) 0.198 6.519 ( 9.750 0.000 0.000) 9.750 6.778 ( -2.872 0.000 0.000) 2.872 8.134 ( 5.769 0.000 0.000) 5.769 8.252 ( -0.272 0.000 0.000) 0.272 10.389 ( 8.774 0.000 0.000) 8.774 10.704 ( 10.218 0.000 0.000) 10.218 10.784 ( -9.506 0.000 0.000) 9.506 11.206 ( -14.025 0.000 0.000) 14.025 12.307 ( -1.248 0.000 0.000) 1.248 12.349 ( -2.485 0.000 0.000) 2.485 12.951 ( 4.343 0.000 0.000) 4.343 13.089 ( -2.016 0.000 0.000) 2.016 13.332 ( 8.509 0.000 0.000) 8.509 13.616 ( -5.446 0.000 0.000) 5.446 15.162 ( 22.760 0.000 0.000) 22.760 15.924 ( -13.899 0.000 0.000) 13.899 ======================= Grid point 4 (5/140) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -3.261 0.000 0.000) 3.261 1.102 ( 3.261 0.000 0.000) 3.261 1.326 ( -11.383 0.000 0.000) 11.383 1.326 ( 11.383 0.000 0.000) 11.383 1.742 ( -2.876 0.000 0.000) 2.876 1.742 ( 2.876 0.000 0.000) 2.876 2.188 ( -1.196 0.000 0.000) 1.196 2.188 ( 1.196 0.000 0.000) 1.196 2.971 ( -17.138 0.000 0.000) 17.138 2.971 ( 17.138 0.000 0.000) 17.138 3.915 ( -1.838 0.000 0.000) 1.838 3.915 ( 1.838 0.000 0.000) 1.838 4.284 ( -14.069 0.000 0.000) 14.069 4.284 ( 14.069 0.000 0.000) 14.069 4.442 ( -8.087 0.000 0.000) 8.087 4.442 ( 8.087 0.000 0.000) 8.087 5.358 ( -2.157 0.000 0.000) 2.157 5.358 ( 2.157 0.000 0.000) 2.157 5.414 ( -3.130 0.000 0.000) 3.130 5.414 ( 3.130 0.000 0.000) 3.130 6.685 ( -6.538 0.000 0.000) 6.538 6.685 ( 6.538 0.000 0.000) 6.538 8.222 ( -2.905 0.000 0.000) 2.905 8.222 ( 2.905 0.000 0.000) 2.905 10.582 ( -10.208 0.000 0.000) 10.208 10.582 ( 10.208 0.000 0.000) 10.208 10.935 ( -12.714 0.000 0.000) 12.714 10.935 ( 12.714 0.000 0.000) 12.714 12.310 ( -1.258 0.000 0.000) 1.258 12.310 ( 1.258 0.000 0.000) 1.258 13.032 ( -3.580 0.000 0.000) 3.580 13.032 ( 3.580 0.000 0.000) 3.580 13.490 ( -7.132 0.000 0.000) 7.132 13.490 ( 7.132 0.000 0.000) 7.132 15.589 ( -19.326 0.000 0.000) 19.326 15.589 ( 19.326 0.000 0.000) 19.326 ======================= Grid point 9 (6/140) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.192 ( 0.000 12.419 0.000) 12.419 0.339 ( 0.000 18.036 0.000) 18.036 0.809 ( 0.000 38.565 0.000) 38.565 1.187 ( 0.000 4.828 0.000) 4.828 1.926 ( 0.000 -11.449 0.000) 11.449 2.090 ( 0.000 0.313 0.000) 0.313 2.333 ( 0.000 15.361 0.000) 15.361 2.508 ( 0.000 13.298 0.000) 13.298 3.221 ( 0.000 4.158 0.000) 4.158 3.535 ( 0.000 0.079 0.000) 0.079 3.700 ( 0.000 1.518 0.000) 1.518 3.754 ( 0.000 8.976 0.000) 8.976 3.997 ( 0.000 -9.833 0.000) 9.833 4.697 ( 0.000 -3.548 0.000) 3.548 4.835 ( 0.000 -3.087 0.000) 3.087 5.020 ( 0.000 6.431 0.000) 6.431 5.247 ( 0.000 -8.300 0.000) 8.300 5.462 ( 0.000 2.109 0.000) 2.109 5.537 ( 0.000 -3.059 0.000) 3.059 6.052 ( 0.000 5.344 0.000) 5.344 6.640 ( 0.000 2.415 0.000) 2.415 6.813 ( 0.000 -1.674 0.000) 1.674 7.058 ( 0.000 -3.570 0.000) 3.570 8.087 ( 0.000 -11.781 0.000) 11.781 9.523 ( 0.000 5.640 0.000) 5.640 10.099 ( 0.000 -1.470 0.000) 1.470 10.117 ( 0.000 -22.576 0.000) 22.576 10.972 ( 0.000 -10.225 0.000) 10.225 12.563 ( 0.000 -3.065 0.000) 3.065 12.794 ( 0.000 -12.003 0.000) 12.003 12.941 ( 0.000 18.571 0.000) 18.571 13.041 ( 0.000 -6.466 0.000) 6.466 13.208 ( 0.000 -36.150 0.000) 36.150 14.614 ( 0.000 24.806 0.000) 24.806 15.042 ( 0.000 -0.895 0.000) 0.895 15.895 ( 0.000 -3.394 0.000) 3.394 ======================= Grid point 10 (7/140) ======================= q-point: ( 0.12 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 15.000 5.134 0.000) 15.854 0.484 ( 12.628 9.066 0.000) 15.545 1.031 ( 18.687 28.219 0.000) 33.845 1.200 ( 1.226 5.908 0.000) 6.034 1.860 ( -14.443 -3.684 0.000) 14.906 1.905 ( -2.452 -10.408 0.000) 10.693 2.334 ( 0.028 15.256 0.000) 15.256 2.459 ( -4.462 11.704 0.000) 12.526 3.131 ( -11.698 -0.291 0.000) 11.702 3.494 ( 2.032 1.280 0.000) 2.402 3.628 ( -8.024 6.435 0.000) 10.285 3.815 ( 8.562 1.290 0.000) 8.658 4.079 ( 3.501 -4.133 0.000) 5.417 4.707 ( 0.344 -5.252 0.000) 5.264 4.881 ( -0.051 -0.214 0.000) 0.220 5.011 ( -0.618 4.655 0.000) 4.696 5.248 ( 0.133 -7.945 0.000) 7.946 5.313 ( -12.100 0.316 0.000) 12.104 5.527 ( -1.517 -1.707 0.000) 2.284 5.717 ( -31.937 26.632 0.000) 41.584 6.159 ( 8.958 5.260 0.000) 10.388 6.849 ( -1.481 2.104 0.000) 2.573 7.605 ( 17.412 -19.685 0.000) 26.281 8.094 ( 0.706 -12.087 0.000) 12.108 10.086 ( 11.171 -14.209 0.000) 18.074 10.133 ( 1.640 -23.709 0.000) 23.766 10.213 ( 28.891 -25.936 0.000) 38.825 10.954 ( -1.806 -9.440 0.000) 9.611 12.555 ( -1.121 -0.023 0.000) 1.122 12.793 ( 0.055 -12.788 0.000) 12.788 12.858 ( -4.350 4.886 0.000) 6.542 12.986 ( -5.556 -4.388 0.000) 7.080 13.334 ( 8.706 -22.491 0.000) 24.118 14.250 ( -40.321 47.289 0.000) 62.145 14.695 ( 8.152 22.776 0.000) 24.191 16.104 ( 4.936 -10.940 0.000) 12.002 ======================= Grid point 11 (8/140) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 15.589 0.481 0.000) 15.596 0.763 ( 13.896 1.036 0.000) 13.935 1.232 ( 1.814 8.352 0.000) 8.546 1.436 ( 19.128 15.090 0.000) 24.364 1.622 ( -9.974 -12.320 0.000) 15.851 1.815 ( -6.310 -7.212 0.000) 9.583 2.335 ( 0.070 14.880 0.000) 14.880 2.362 ( -4.337 8.321 0.000) 9.384 2.867 ( -11.333 1.540 0.000) 11.437 3.495 ( -5.645 6.947 0.000) 8.951 3.615 ( 8.638 -3.130 0.000) 9.188 3.972 ( 6.659 1.302 0.000) 6.785 4.070 ( -4.079 0.540 0.000) 4.115 4.665 ( -5.396 -4.640 0.000) 7.117 4.743 ( -11.346 14.015 0.000) 18.032 4.947 ( -10.258 1.520 0.000) 10.370 5.118 ( -1.728 -5.665 0.000) 5.923 5.249 ( -0.469 -6.867 0.000) 6.883 5.419 ( -3.380 2.519 0.000) 4.215 5.486 ( -2.201 -0.570 0.000) 2.274 6.359 ( 10.303 4.726 0.000) 11.335 6.817 ( -1.590 0.408 0.000) 1.642 7.855 ( 9.703 -13.254 0.000) 16.426 8.113 ( 1.018 -12.446 0.000) 12.488 10.178 ( 4.267 -6.848 0.000) 8.068 10.183 ( 3.259 -26.515 0.000) 26.714 10.662 ( 11.265 -37.644 0.000) 39.293 10.899 ( -3.687 -7.255 0.000) 8.138 12.515 ( -2.282 6.287 0.000) 6.688 12.777 ( -4.332 -2.963 0.000) 5.249 12.829 ( 1.122 -4.113 0.000) 4.263 12.862 ( -2.976 -7.465 0.000) 8.037 13.479 ( 5.148 -11.791 0.000) 12.866 13.754 ( -12.700 39.714 0.000) 41.695 14.937 ( 15.528 16.900 0.000) 22.950 16.088 ( -5.088 -5.018 0.000) 7.146 ======================= Grid point 12 (9/140) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 11.198 -4.036 0.000) 11.903 1.003 ( 9.280 -0.038 0.000) 9.280 1.267 ( 1.620 9.820 0.000) 9.953 1.438 ( -8.033 -8.483 0.000) 11.683 1.697 ( -3.789 -3.245 0.000) 4.989 1.704 ( 5.713 3.567 0.000) 6.735 2.300 ( -1.853 6.289 0.000) 6.556 2.321 ( -1.985 10.974 0.000) 11.152 2.796 ( 6.408 7.053 0.000) 9.530 3.349 ( -10.526 7.204 0.000) 12.755 3.800 ( 8.515 -5.683 0.000) 10.237 3.966 ( -4.641 2.392 0.000) 5.222 4.093 ( 6.366 2.820 0.000) 6.963 4.499 ( -10.538 -3.012 0.000) 10.960 4.548 ( -6.286 12.944 0.000) 14.390 4.695 ( -11.766 2.423 0.000) 12.013 5.156 ( 2.625 -12.031 0.000) 12.314 5.228 ( -1.359 -8.450 0.000) 8.559 5.415 ( 1.075 -3.607 0.000) 3.764 5.451 ( -1.157 0.087 0.000) 1.160 6.553 ( 8.709 3.199 0.000) 9.277 6.778 ( -2.667 -0.055 0.000) 2.668 8.015 ( 6.212 -11.302 0.000) 12.897 8.127 ( 0.044 -12.123 0.000) 12.123 10.257 ( 3.774 -28.835 0.000) 29.081 10.266 ( 3.954 -13.358 0.000) 13.931 10.751 ( 0.119 -24.967 0.000) 24.968 10.814 ( -4.332 -5.372 0.000) 6.901 12.492 ( 0.334 9.472 0.000) 9.478 12.639 ( -6.732 9.978 0.000) 12.037 12.869 ( 2.153 -8.623 0.000) 8.887 12.875 ( 1.740 -15.494 0.000) 15.591 13.543 ( 1.671 -1.401 0.000) 2.181 13.609 ( -3.672 22.958 0.000) 23.249 15.287 ( 18.424 10.025 0.000) 20.975 15.922 ( -11.329 -0.322 0.000) 11.333 ======================= Grid point 13 (10/140) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -0.157 -2.934 0.000) 2.938 1.106 ( 0.157 -2.934 0.000) 2.938 1.314 ( -3.973 1.935 0.000) 4.419 1.314 ( 3.973 1.935 0.000) 4.419 1.700 ( -3.052 -0.208 0.000) 3.059 1.700 ( 3.052 -0.208 0.000) 3.059 2.286 ( -0.608 7.075 0.000) 7.101 2.286 ( 0.608 7.075 0.000) 7.101 3.062 ( -16.574 8.387 0.000) 18.575 3.062 ( 16.574 8.387 0.000) 18.575 3.906 ( -2.467 -0.663 0.000) 2.555 3.906 ( 2.467 -0.663 0.000) 2.555 4.271 ( -11.226 0.052 0.000) 11.226 4.271 ( 11.226 0.052 0.000) 11.226 4.527 ( -4.215 5.925 0.000) 7.272 4.527 ( 4.215 5.925 0.000) 7.272 5.198 ( -1.661 -11.498 0.000) 11.618 5.198 ( 1.661 -11.498 0.000) 11.618 5.434 ( -0.777 -1.806 0.000) 1.966 5.434 ( 0.777 -1.806 0.000) 1.966 6.698 ( -5.565 1.187 0.000) 5.690 6.698 ( 5.565 1.187 0.000) 5.690 8.103 ( -2.632 -11.397 0.000) 11.697 8.103 ( 2.632 -11.397 0.000) 11.697 10.307 ( -0.412 -24.626 0.000) 24.629 10.307 ( 0.412 -24.626 0.000) 24.629 10.751 ( -1.309 -10.498 0.000) 10.579 10.751 ( 1.309 -10.498 0.000) 10.579 12.533 ( -3.765 10.712 0.000) 11.355 12.533 ( 3.765 10.712 0.000) 11.355 12.895 ( -0.137 -12.742 0.000) 12.743 12.895 ( 0.137 -12.742 0.000) 12.743 13.566 ( -1.164 9.855 0.000) 9.924 13.566 ( 1.164 9.855 0.000) 9.924 15.642 ( -16.319 4.362 0.000) 16.892 15.642 ( 16.319 4.362 0.000) 16.892 ======================= Grid point 18 (11/140) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 0.000 17.592 0.000) 17.592 0.734 ( 0.000 19.980 0.000) 19.980 1.324 ( 0.000 8.099 0.000) 8.099 1.545 ( 0.000 30.891 0.000) 30.891 1.731 ( 0.000 -7.351 0.000) 7.351 2.136 ( 0.000 6.192 0.000) 6.192 2.715 ( 0.000 20.122 0.000) 20.122 2.730 ( 0.000 8.076 0.000) 8.076 3.306 ( 0.000 2.785 0.000) 2.785 3.536 ( 0.000 -0.037 0.000) 0.037 3.706 ( 0.000 -17.603 0.000) 17.603 3.778 ( 0.000 6.904 0.000) 6.904 4.028 ( 0.000 17.149 0.000) 17.149 4.669 ( 0.000 -0.227 0.000) 0.227 4.745 ( 0.000 -5.559 0.000) 5.559 5.023 ( 0.000 -12.746 0.000) 12.746 5.082 ( 0.000 -0.568 0.000) 0.568 5.455 ( 0.000 -4.838 0.000) 4.838 5.543 ( 0.000 5.326 0.000) 5.326 6.194 ( 0.000 8.246 0.000) 8.246 6.706 ( 0.000 3.831 0.000) 3.831 6.746 ( 0.000 -5.805 0.000) 5.805 6.967 ( 0.000 -4.253 0.000) 4.253 7.745 ( 0.000 -20.424 0.000) 20.424 9.611 ( 0.000 -24.492 0.000) 24.492 9.691 ( 0.000 10.550 0.000) 10.550 10.054 ( 0.000 -2.831 0.000) 2.831 10.666 ( 0.000 -19.254 0.000) 19.254 12.366 ( 0.000 -14.061 0.000) 14.061 12.423 ( 0.000 -23.821 0.000) 23.821 12.459 ( 0.000 -35.670 0.000) 35.670 12.846 ( 0.000 -12.358 0.000) 12.358 13.447 ( 0.000 26.772 0.000) 26.772 15.031 ( 0.000 0.149 0.000) 0.149 15.039 ( 0.000 16.211 0.000) 16.211 15.796 ( 0.000 -6.101 0.000) 6.101 ======================= Grid point 19 (12/140) ======================= q-point: ( 0.12 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 8.459 14.412 0.000) 16.712 0.778 ( 4.368 18.099 0.000) 18.618 1.364 ( 3.637 9.543 0.000) 10.213 1.608 ( 4.462 23.220 0.000) 23.645 1.723 ( -0.973 -7.143 0.000) 7.209 1.948 ( -14.693 12.619 0.000) 19.368 2.647 ( -7.238 6.265 0.000) 9.572 2.707 ( -0.787 19.355 0.000) 19.371 3.148 ( -12.025 1.538 0.000) 12.123 3.585 ( 3.064 5.849 0.000) 6.602 3.680 ( -2.089 -6.718 0.000) 7.035 3.853 ( 6.681 3.525 0.000) 7.554 4.083 ( 3.957 9.708 0.000) 10.483 4.648 ( -2.025 -1.268 0.000) 2.389 4.779 ( 2.261 -7.687 0.000) 8.013 5.020 ( -6.045 -3.373 0.000) 6.922 5.033 ( 1.166 -12.164 0.000) 12.220 5.313 ( -12.753 -1.408 0.000) 12.831 5.513 ( -2.091 0.895 0.000) 2.275 6.094 ( -31.458 10.797 0.000) 33.259 6.301 ( 8.747 8.114 0.000) 11.931 6.884 ( -3.236 0.755 0.000) 3.323 7.235 ( 18.165 -14.910 0.000) 23.500 7.744 ( 0.054 -20.782 0.000) 20.782 9.615 ( 0.417 -24.654 0.000) 24.657 9.857 ( 11.038 -0.504 0.000) 11.049 10.090 ( 4.836 -3.089 0.000) 5.739 10.662 ( -0.437 -18.631 0.000) 18.636 12.374 ( 0.919 -16.461 0.000) 16.487 12.412 ( -0.763 -23.863 0.000) 23.875 12.488 ( 2.443 -28.948 0.000) 29.051 12.815 ( -2.938 -11.804 0.000) 12.164 13.493 ( 4.429 24.245 0.000) 24.647 14.774 ( -19.629 12.479 0.000) 23.260 15.094 ( 5.428 15.336 0.000) 16.269 15.900 ( 6.206 -8.891 0.000) 10.843 ======================= Grid point 20 (13/140) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 10.021 8.843 0.000) 13.365 0.904 ( 7.840 13.806 0.000) 15.877 1.438 ( 2.479 9.945 0.000) 10.249 1.519 ( -12.170 3.841 0.000) 12.762 1.698 ( -0.618 -2.888 0.000) 2.953 1.841 ( 3.767 20.198 0.000) 20.546 2.497 ( -6.468 4.411 0.000) 7.829 2.668 ( -4.256 15.423 0.000) 16.000 2.947 ( -4.668 7.465 0.000) 8.805 3.629 ( -3.363 3.103 0.000) 4.576 3.660 ( 4.617 6.063 0.000) 7.621 3.998 ( 7.178 1.530 0.000) 7.340 4.121 ( -1.259 6.077 0.000) 6.206 4.581 ( -5.267 -3.344 0.000) 6.239 4.785 ( -2.417 -7.826 0.000) 8.190 4.867 ( -7.634 -9.940 0.000) 12.533 5.035 ( -13.022 -1.166 0.000) 13.074 5.074 ( 2.653 -9.828 0.000) 10.180 5.462 ( -2.980 -1.977 0.000) 3.576 5.550 ( -21.740 7.824 0.000) 23.105 6.485 ( 8.789 6.789 0.000) 11.105 6.818 ( -2.768 -0.471 0.000) 2.807 7.532 ( 11.765 -15.921 0.000) 19.796 7.756 ( 1.211 -20.649 0.000) 20.685 9.635 ( 1.825 -24.897 0.000) 24.964 9.959 ( 0.206 -10.183 0.000) 10.185 10.267 ( 9.805 -7.611 0.000) 12.413 10.645 ( -1.364 -16.813 0.000) 16.868 12.402 ( 1.758 -16.557 0.000) 16.650 12.409 ( 0.806 -23.717 0.000) 23.731 12.541 ( 2.594 -20.528 0.000) 20.691 12.739 ( -4.270 -10.340 0.000) 11.187 13.609 ( 6.694 20.221 0.000) 21.300 14.398 ( -16.585 22.129 0.000) 27.654 15.253 ( 10.255 12.546 0.000) 16.204 15.965 ( -0.038 -6.614 0.000) 6.614 ======================= Grid point 21 (14/140) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 6.071 2.945 0.000) 6.747 1.047 ( 4.231 7.934 0.000) 8.991 1.347 ( -2.955 0.963 0.000) 3.108 1.433 ( -2.149 4.183 0.000) 4.702 1.736 ( 3.991 9.065 0.000) 9.905 1.881 ( -0.981 10.958 0.000) 11.001 2.414 ( -1.694 4.397 0.000) 4.712 2.538 ( -6.891 10.543 0.000) 12.595 3.016 ( 9.975 13.264 0.000) 16.597 3.513 ( -9.055 6.934 0.000) 11.405 3.768 ( 6.055 2.016 0.000) 6.382 4.033 ( -6.432 3.746 0.000) 7.443 4.139 ( 7.134 1.535 0.000) 7.297 4.432 ( -8.220 -3.772 0.000) 9.044 4.687 ( -6.187 -2.419 0.000) 6.643 4.723 ( -8.327 -0.937 0.000) 8.380 4.884 ( -0.211 -11.987 0.000) 11.989 5.078 ( -4.773 -3.483 0.000) 5.908 5.283 ( -3.028 -8.940 0.000) 9.439 5.395 ( -3.661 -5.303 0.000) 6.444 6.636 ( 6.086 4.108 0.000) 7.342 6.775 ( -1.869 -0.282 0.000) 1.891 7.712 ( 6.288 -16.272 0.000) 17.444 7.785 ( 1.305 -19.161 0.000) 19.206 9.695 ( 4.253 -24.380 0.000) 24.748 9.913 ( -4.431 -16.479 0.000) 17.064 10.424 ( 6.171 -10.451 0.000) 12.137 10.603 ( -2.873 -14.218 0.000) 14.505 12.439 ( 1.829 -15.514 0.000) 15.621 12.442 ( 2.069 -22.574 0.000) 22.669 12.583 ( 1.435 -16.004 0.000) 16.068 12.656 ( -3.659 -9.205 0.000) 9.906 13.751 ( 7.442 19.158 0.000) 20.552 14.116 ( -11.813 22.989 0.000) 25.846 15.487 ( 12.485 8.119 0.000) 14.893 15.901 ( -6.182 -1.971 0.000) 6.489 ======================= Grid point 22 (15/140) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -2.522 0.734 0.000) 2.627 1.046 ( 2.522 0.734 0.000) 2.627 1.380 ( -3.304 3.851 0.000) 5.074 1.380 ( 3.304 3.851 0.000) 5.074 1.821 ( -4.060 10.766 0.000) 11.506 1.821 ( 4.060 10.766 0.000) 11.506 2.431 ( -3.380 7.142 0.000) 7.901 2.431 ( 3.380 7.142 0.000) 7.901 3.272 ( -13.841 10.611 0.000) 17.440 3.272 ( 13.841 10.611 0.000) 17.440 3.898 ( -6.776 0.048 0.000) 6.776 3.898 ( 6.776 0.048 0.000) 6.776 4.283 ( -7.051 -0.194 0.000) 7.054 4.283 ( 7.051 -0.194 0.000) 7.054 4.613 ( -0.675 1.211 0.000) 1.386 4.613 ( 0.675 1.211 0.000) 1.386 4.952 ( -5.636 -10.296 0.000) 11.738 4.952 ( 5.636 -10.296 0.000) 11.738 5.319 ( -3.707 -9.058 0.000) 9.788 5.319 ( 3.707 -9.058 0.000) 9.788 6.728 ( -3.196 1.383 0.000) 3.483 6.728 ( 3.196 1.383 0.000) 3.483 7.788 ( -1.479 -17.384 0.000) 17.447 7.788 ( 1.479 -17.384 0.000) 17.447 9.801 ( -6.014 -21.782 0.000) 22.597 9.801 ( 6.014 -21.782 0.000) 22.597 10.529 ( -4.445 -11.870 0.000) 12.675 10.529 ( 4.445 -11.870 0.000) 12.675 12.465 ( -0.288 -18.608 0.000) 18.611 12.465 ( 0.288 -18.608 0.000) 18.611 12.605 ( -1.349 -11.670 0.000) 11.748 12.605 ( 1.349 -11.670 0.000) 11.748 13.912 ( -8.855 20.839 0.000) 22.643 13.912 ( 8.855 20.839 0.000) 22.643 15.727 ( -10.828 3.058 0.000) 11.252 15.727 ( 10.828 3.058 0.000) 11.252 ======================= Grid point 27 (16/140) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 17.744 0.000) 17.744 1.146 ( 0.000 19.977 0.000) 19.977 1.497 ( 0.000 8.002 0.000) 8.002 1.637 ( 0.000 -1.464 0.000) 1.464 1.938 ( 0.000 8.938 0.000) 8.938 2.468 ( 0.000 23.762 0.000) 23.762 2.852 ( 0.000 4.565 0.000) 4.565 3.105 ( 0.000 16.778 0.000) 16.778 3.307 ( 0.000 -2.261 0.000) 2.261 3.311 ( 0.000 -20.005 0.000) 20.005 3.540 ( 0.000 0.949 0.000) 0.949 3.992 ( 0.000 13.240 0.000) 13.240 4.419 ( 0.000 19.829 0.000) 19.829 4.616 ( 0.000 -6.742 0.000) 6.742 4.654 ( 0.000 -1.513 0.000) 1.513 4.762 ( 0.000 -11.733 0.000) 11.733 5.013 ( 0.000 -5.759 0.000) 5.759 5.339 ( 0.000 -6.318 0.000) 6.318 5.635 ( 0.000 2.300 0.000) 2.300 6.388 ( 0.000 10.631 0.000) 10.631 6.541 ( 0.000 -13.998 0.000) 13.998 6.791 ( 0.000 4.299 0.000) 4.299 6.920 ( 0.000 -0.372 0.000) 0.372 7.323 ( 0.000 -18.376 0.000) 18.376 9.147 ( 0.000 -20.780 0.000) 20.780 9.947 ( 0.000 14.053 0.000) 14.053 9.986 ( 0.000 -3.753 0.000) 3.753 10.200 ( 0.000 -25.596 0.000) 25.596 11.774 ( 0.000 -30.430 0.000) 30.430 11.847 ( 0.000 -31.147 0.000) 31.147 12.026 ( 0.000 -18.409 0.000) 18.409 12.543 ( 0.000 -16.844 0.000) 16.844 13.967 ( 0.000 23.272 0.000) 23.272 15.049 ( 0.000 1.368 0.000) 1.368 15.278 ( 0.000 7.272 0.000) 7.272 15.653 ( 0.000 -7.611 0.000) 7.611 ======================= Grid point 28 (17/140) ======================= q-point: ( 0.12 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 4.881 16.569 0.000) 17.273 1.176 ( 3.052 19.872 0.000) 20.105 1.565 ( 4.727 8.972 0.000) 10.141 1.628 ( 0.700 -1.276 0.000) 1.455 1.886 ( -5.946 8.174 0.000) 10.108 2.359 ( -8.973 21.033 0.000) 22.868 2.721 ( -9.848 1.341 0.000) 9.939 3.072 ( -3.705 14.790 0.000) 15.247 3.217 ( -5.150 6.938 0.000) 8.641 3.421 ( 8.078 -15.051 0.000) 17.082 3.647 ( 7.365 -0.585 0.000) 7.388 4.009 ( 1.685 11.327 0.000) 11.452 4.400 ( -2.065 17.436 0.000) 17.557 4.610 ( -0.719 -7.898 0.000) 7.931 4.625 ( -2.884 -1.185 0.000) 3.118 4.784 ( 2.380 -11.184 0.000) 11.435 4.906 ( -10.790 -6.855 0.000) 12.784 5.241 ( -9.416 -5.274 0.000) 10.793 5.536 ( -7.261 0.082 0.000) 7.261 6.180 ( -25.764 -2.894 0.000) 25.927 6.473 ( 6.586 8.155 0.000) 10.483 6.864 ( -2.849 -2.210 0.000) 3.606 7.034 ( 12.865 -4.154 0.000) 13.519 7.331 ( 1.212 -16.651 0.000) 16.695 9.150 ( 0.489 -20.719 0.000) 20.725 9.907 ( -3.101 0.751 0.000) 3.190 10.069 ( 6.110 3.932 0.000) 7.266 10.210 ( 0.888 -24.947 0.000) 24.963 11.819 ( 3.987 -28.885 0.000) 29.159 11.841 ( -0.167 -30.641 0.000) 30.641 12.071 ( 4.232 -18.261 0.000) 18.745 12.519 ( -2.219 -16.550 0.000) 16.699 13.991 ( 2.331 22.744 0.000) 22.863 14.938 ( -9.465 5.231 0.000) 10.814 15.318 ( 3.930 6.665 0.000) 7.737 15.725 ( 5.536 -8.433 0.000) 10.088 ======================= Grid point 29 (18/140) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 4.221 12.472 0.000) 13.167 1.269 ( 6.055 19.548 0.000) 20.465 1.549 ( -2.627 2.900 0.000) 3.913 1.681 ( -13.641 10.318 0.000) 17.104 1.785 ( 11.105 9.657 0.000) 14.717 2.187 ( -7.359 12.106 0.000) 14.167 2.546 ( -6.500 0.802 0.000) 6.550 2.950 ( -7.710 13.452 0.000) 15.505 3.183 ( 1.818 13.782 0.000) 13.902 3.555 ( 4.080 -9.559 0.000) 10.393 3.777 ( 5.340 2.856 0.000) 6.056 4.054 ( 2.563 4.364 0.000) 5.061 4.306 ( -8.850 7.758 0.000) 11.769 4.541 ( -6.511 1.526 0.000) 6.687 4.583 ( -1.788 -8.480 0.000) 8.666 4.637 ( -11.005 -10.443 0.000) 15.171 4.861 ( 5.159 -10.334 0.000) 11.550 5.017 ( -11.520 -1.375 0.000) 11.601 5.397 ( -6.709 -4.382 0.000) 8.013 5.629 ( -27.563 -1.291 0.000) 27.594 6.594 ( 5.056 2.714 0.000) 5.738 6.805 ( -2.449 -0.378 0.000) 2.478 7.268 ( 9.938 -9.189 0.000) 13.536 7.384 ( 3.853 -12.271 0.000) 12.861 9.175 ( 2.268 -20.408 0.000) 20.533 9.811 ( -6.755 -5.739 0.000) 8.864 10.179 ( 4.174 -1.563 0.000) 4.457 10.233 ( 1.326 -22.856 0.000) 22.894 11.860 ( 2.350 -28.705 0.000) 28.801 11.910 ( 4.577 -26.071 0.000) 26.469 12.174 ( 5.392 -17.403 0.000) 18.219 12.462 ( -3.247 -15.884 0.000) 16.212 14.060 ( 4.512 21.388 0.000) 21.859 14.723 ( -11.158 11.141 0.000) 15.768 15.432 ( 7.157 4.796 0.000) 8.615 15.819 ( 3.010 -7.718 0.000) 8.284 ======================= Grid point 30 (19/140) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 1.589 7.111 0.000) 7.287 1.345 ( -6.546 18.360 0.000) 19.492 1.460 ( 0.163 9.470 0.000) 9.472 1.526 ( 0.445 7.746 0.000) 7.758 1.991 ( 7.695 13.172 0.000) 15.255 2.074 ( -3.556 7.282 0.000) 8.104 2.482 ( 0.721 2.556 0.000) 2.656 2.781 ( -9.128 12.954 0.000) 15.847 3.277 ( 7.044 10.900 0.000) 12.978 3.554 ( -4.165 -4.592 0.000) 6.199 3.858 ( 2.774 6.238 0.000) 6.827 4.071 ( -11.134 -1.147 0.000) 11.193 4.106 ( 2.711 -6.635 0.000) 7.167 4.346 ( -9.875 -4.271 0.000) 10.759 4.556 ( -0.220 -4.598 0.000) 4.603 4.587 ( 1.824 -6.342 0.000) 6.599 4.818 ( -7.192 1.718 0.000) 7.394 4.981 ( 6.321 -10.935 0.000) 12.631 5.134 ( -20.411 -2.480 0.000) 20.561 5.261 ( -6.869 -6.684 0.000) 9.585 6.677 ( 3.372 -1.017 0.000) 3.522 6.767 ( -1.544 -0.467 0.000) 1.613 7.424 ( 5.515 -10.630 0.000) 11.976 7.461 ( 3.104 -9.684 0.000) 10.169 9.255 ( 6.037 -19.181 0.000) 20.109 9.634 ( -10.531 -11.518 0.000) 15.606 10.237 ( 1.896 -8.395 0.000) 8.606 10.256 ( 0.824 -19.189 0.000) 19.207 11.929 ( 3.920 -26.157 0.000) 26.449 11.982 ( 2.212 -24.472 0.000) 24.572 12.270 ( 3.957 -15.962 0.000) 16.446 12.396 ( -3.181 -15.194 0.000) 15.524 14.170 ( 6.497 19.730 0.000) 20.773 14.507 ( -10.184 15.322 0.000) 18.398 15.591 ( 8.302 1.815 0.000) 8.498 15.830 ( -1.982 -5.102 0.000) 5.474 ======================= Grid point 31 (20/140) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -6.984 9.208 0.000) 11.557 1.162 ( 6.984 9.208 0.000) 11.557 1.527 ( -1.680 11.122 0.000) 11.249 1.527 ( 1.680 11.122 0.000) 11.249 2.051 ( -0.248 10.136 0.000) 10.139 2.051 ( 0.248 10.136 0.000) 10.139 2.591 ( -9.011 8.477 0.000) 12.372 2.591 ( 9.011 8.477 0.000) 12.372 3.429 ( -7.344 2.966 0.000) 7.921 3.429 ( 7.344 2.966 0.000) 7.921 3.918 ( -4.488 2.417 0.000) 5.097 3.918 ( 4.488 2.417 0.000) 5.097 4.185 ( -5.786 -9.510 0.000) 11.132 4.185 ( 5.786 -9.510 0.000) 11.132 4.587 ( -2.595 -2.154 0.000) 3.372 4.587 ( 2.595 -2.154 0.000) 3.372 4.825 ( -9.070 -4.127 0.000) 9.964 4.825 ( 9.070 -4.127 0.000) 9.964 5.122 ( -6.940 -7.389 0.000) 10.137 5.122 ( 6.940 -7.389 0.000) 10.137 6.732 ( -2.138 -1.398 0.000) 2.555 6.732 ( 2.138 -1.398 0.000) 2.555 7.487 ( -0.800 -10.084 0.000) 10.116 7.487 ( 0.800 -10.084 0.000) 10.116 9.419 ( -10.068 -16.264 0.000) 19.128 9.419 ( 10.068 -16.264 0.000) 19.128 10.260 ( -0.483 -14.241 0.000) 14.249 10.260 ( 0.483 -14.241 0.000) 14.249 11.989 ( -1.576 -24.627 0.000) 24.677 11.989 ( 1.576 -24.627 0.000) 24.677 12.336 ( -2.937 -15.033 0.000) 15.317 12.336 ( 2.937 -15.033 0.000) 15.317 14.320 ( -8.434 17.899 0.000) 19.787 14.320 ( 8.434 17.899 0.000) 19.787 15.743 ( -6.373 -1.702 0.000) 6.597 15.743 ( 6.373 -1.702 0.000) 6.597 ======================= Grid point 36 (21/140) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.000 13.297 0.000) 13.297 1.553 ( 0.000 19.648 0.000) 19.648 1.612 ( 0.000 2.159 0.000) 2.159 1.682 ( 0.000 5.703 0.000) 5.703 2.090 ( 0.000 7.650 0.000) 7.650 2.865 ( 0.000 11.128 0.000) 11.128 2.929 ( 0.000 -16.171 0.000) 16.171 2.961 ( 0.000 7.380 0.000) 7.380 3.191 ( 0.000 -6.462 0.000) 6.462 3.422 ( 0.000 11.678 0.000) 11.678 3.617 ( 0.000 7.679 0.000) 7.679 4.280 ( 0.000 13.864 0.000) 13.864 4.484 ( 0.000 -5.551 0.000) 5.551 4.578 ( 0.000 -5.393 0.000) 5.393 4.615 ( 0.000 -1.638 0.000) 1.638 4.788 ( 0.000 14.184 0.000) 14.184 4.852 ( 0.000 -9.966 0.000) 9.966 5.223 ( 0.000 -3.401 0.000) 3.401 5.607 ( 0.000 -4.650 0.000) 4.650 6.190 ( 0.000 -19.828 0.000) 19.828 6.631 ( 0.000 12.934 0.000) 12.934 6.877 ( 0.000 4.003 0.000) 4.003 6.937 ( 0.000 1.650 0.000) 1.650 7.067 ( 0.000 -5.959 0.000) 5.959 8.749 ( 0.000 -18.214 0.000) 18.214 9.624 ( 0.000 -30.508 0.000) 30.508 9.909 ( 0.000 -3.407 0.000) 3.407 10.252 ( 0.000 15.021 0.000) 15.021 11.201 ( 0.000 -30.110 0.000) 30.110 11.238 ( 0.000 -21.115 0.000) 21.115 11.635 ( 0.000 -19.089 0.000) 19.089 12.169 ( 0.000 -19.126 0.000) 19.126 14.392 ( 0.000 18.056 0.000) 18.056 15.081 ( 0.000 1.629 0.000) 1.629 15.350 ( 0.000 0.029 0.000) 0.029 15.493 ( 0.000 -7.702 0.000) 7.702 ======================= Grid point 37 (22/140) ======================= q-point: ( 0.12 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 2.531 12.371 0.000) 12.627 1.574 ( 2.205 18.634 0.000) 18.764 1.661 ( 0.186 4.412 0.000) 4.416 1.721 ( 8.484 5.107 0.000) 9.902 2.055 ( -3.713 9.157 0.000) 9.881 2.637 ( -16.115 5.454 0.000) 17.013 2.711 ( -10.524 -2.638 0.000) 10.849 3.168 ( 9.821 -6.460 0.000) 11.755 3.289 ( 1.421 5.866 0.000) 6.035 3.440 ( 2.688 10.899 0.000) 11.225 3.617 ( 1.565 1.278 0.000) 2.021 4.242 ( -3.253 9.355 0.000) 9.904 4.498 ( 1.248 -1.699 0.000) 2.108 4.574 ( -4.902 -0.683 0.000) 4.949 4.609 ( 2.854 -4.988 0.000) 5.747 4.672 ( -9.893 -1.142 0.000) 9.959 4.842 ( -3.419 6.608 0.000) 7.440 5.112 ( -9.043 -6.008 0.000) 10.857 5.490 ( -9.583 -4.270 0.000) 10.491 5.977 ( -19.503 -15.658 0.000) 25.011 6.626 ( -0.800 7.170 0.000) 7.214 6.860 ( -1.711 2.078 0.000) 2.692 7.008 ( 6.170 0.201 0.000) 6.173 7.142 ( 6.914 -1.691 0.000) 7.117 8.751 ( 0.417 -18.381 0.000) 18.386 9.646 ( 2.211 -29.916 0.000) 29.998 9.854 ( -5.389 -3.730 0.000) 6.554 10.246 ( -1.405 10.221 0.000) 10.317 11.214 ( 1.957 -28.414 0.000) 28.481 11.303 ( 5.808 -20.485 0.000) 21.292 11.686 ( 4.817 -18.769 0.000) 19.378 12.151 ( -1.725 -18.937 0.000) 19.015 14.407 ( 1.579 17.791 0.000) 17.861 15.022 ( -5.109 3.343 0.000) 6.105 15.378 ( 2.815 -0.452 0.000) 2.851 15.552 ( 4.888 -8.292 0.000) 9.625 ======================= Grid point 38 (23/140) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -1.167 9.214 0.000) 9.288 1.640 ( 4.051 15.492 0.000) 16.013 1.675 ( 2.392 8.606 0.000) 8.932 1.928 ( -9.169 14.219 0.000) 16.919 1.964 ( 14.208 6.256 0.000) 15.524 2.338 ( -12.119 3.552 0.000) 12.629 2.551 ( -5.041 -0.029 0.000) 5.041 3.216 ( -6.953 10.582 0.000) 12.662 3.323 ( 5.125 -9.411 0.000) 10.716 3.452 ( -1.060 11.481 0.000) 11.530 3.726 ( 7.280 -6.852 0.000) 9.997 4.164 ( -4.342 6.612 0.000) 7.910 4.314 ( -18.709 -3.069 0.000) 18.959 4.483 ( -9.522 -4.848 0.000) 10.685 4.528 ( 1.594 2.610 0.000) 3.058 4.680 ( 3.756 -6.500 0.000) 7.507 4.712 ( -7.954 11.081 0.000) 13.640 4.953 ( -6.540 -5.476 0.000) 8.530 5.302 ( -8.153 -3.866 0.000) 9.024 5.498 ( -25.609 -10.641 0.000) 27.732 6.608 ( -0.363 0.871 0.000) 0.944 6.817 ( -2.467 1.660 0.000) 2.973 7.147 ( 7.176 -3.247 0.000) 7.876 7.296 ( 7.149 1.688 0.000) 7.346 8.779 ( 2.924 -18.192 0.000) 18.425 9.690 ( -11.090 -5.788 0.000) 12.509 9.713 ( 4.395 -27.824 0.000) 28.169 10.174 ( -5.414 -0.448 0.000) 5.432 11.297 ( 6.148 -23.821 0.000) 24.602 11.433 ( 6.248 -19.330 0.000) 20.315 11.806 ( 6.490 -18.026 0.000) 19.159 12.107 ( -2.515 -18.402 0.000) 18.573 14.455 ( 3.149 16.978 0.000) 17.268 14.901 ( -6.595 6.890 0.000) 9.537 15.458 ( 4.960 -1.869 0.000) 5.300 15.649 ( 3.983 -8.727 0.000) 9.593 ======================= Grid point 39 (24/140) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 2.252 9.141 0.000) 9.414 1.640 ( -10.415 11.096 0.000) 15.219 1.746 ( 3.819 11.427 0.000) 12.048 1.776 ( 0.629 18.850 0.000) 18.861 2.187 ( -2.783 4.079 0.000) 4.937 2.221 ( 7.996 8.623 0.000) 11.760 2.526 ( 4.305 1.238 0.000) 4.480 3.029 ( -11.656 9.711 0.000) 15.172 3.366 ( 0.168 -8.655 0.000) 8.657 3.440 ( -0.398 5.229 0.000) 5.244 3.847 ( 4.651 -11.107 0.000) 12.041 4.029 ( -7.129 -2.009 0.000) 7.406 4.078 ( -3.793 11.190 0.000) 11.816 4.239 ( -13.932 -5.684 0.000) 15.047 4.539 ( -1.517 -0.172 0.000) 1.527 4.569 ( -5.795 3.173 0.000) 6.607 4.730 ( 0.684 -10.537 0.000) 10.559 4.839 ( -4.894 -1.203 0.000) 5.039 5.095 ( -10.382 -2.364 0.000) 10.648 5.166 ( -5.762 -1.812 0.000) 6.040 6.626 ( 2.166 -1.727 0.000) 2.770 6.760 ( -3.313 0.137 0.000) 3.316 7.282 ( 6.006 -4.028 0.000) 7.232 7.392 ( 1.987 0.589 0.000) 2.073 8.889 ( 8.342 -16.427 0.000) 18.423 9.418 ( -15.365 -9.426 0.000) 18.026 9.817 ( 5.802 -23.731 0.000) 24.430 10.056 ( -5.977 -10.091 0.000) 11.728 11.432 ( 6.415 -20.421 0.000) 21.405 11.525 ( 2.563 -18.745 0.000) 18.920 11.924 ( 4.937 -17.299 0.000) 17.990 12.056 ( -2.534 -17.640 0.000) 17.821 14.533 ( 4.650 15.572 0.000) 16.251 14.767 ( -6.655 10.507 0.000) 12.437 15.566 ( 5.417 -3.996 0.000) 6.732 15.693 ( 0.258 -8.013 0.000) 8.018 ======================= Grid point 40 (25/140) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -11.455 12.635 0.000) 17.055 1.388 ( 11.455 12.635 0.000) 17.055 1.798 ( -0.782 13.540 0.000) 13.563 1.798 ( 0.782 13.540 0.000) 13.563 2.216 ( -4.304 6.024 0.000) 7.403 2.216 ( 4.304 6.024 0.000) 7.403 2.755 ( -14.946 6.001 0.000) 16.106 2.755 ( 14.946 6.001 0.000) 16.106 3.400 ( -3.311 -2.251 0.000) 4.003 3.400 ( 3.311 -2.251 0.000) 4.003 3.960 ( -6.436 -5.112 0.000) 8.219 3.960 ( 6.436 -5.112 0.000) 8.219 4.028 ( -1.038 1.218 0.000) 1.600 4.028 ( 1.038 1.218 0.000) 1.600 4.500 ( -0.282 -4.793 0.000) 4.801 4.500 ( 0.282 -4.793 0.000) 4.801 4.758 ( -2.970 -2.194 0.000) 3.692 4.758 ( 2.970 -2.194 0.000) 3.692 5.067 ( -3.699 0.490 0.000) 3.731 5.067 ( 3.699 0.490 0.000) 3.731 6.688 ( -3.651 -1.610 0.000) 3.990 6.688 ( 3.651 -1.610 0.000) 3.990 7.377 ( -3.143 -2.247 0.000) 3.864 7.377 ( 3.143 -2.247 0.000) 3.864 9.115 ( -13.887 -13.222 0.000) 19.175 9.115 ( 13.887 -13.222 0.000) 19.175 9.937 ( -5.994 -17.676 0.000) 18.665 9.937 ( 5.994 -17.676 0.000) 18.665 11.526 ( -2.518 -19.056 0.000) 19.221 11.526 ( 2.518 -19.056 0.000) 19.221 12.002 ( -3.035 -17.108 0.000) 17.375 12.002 ( 3.035 -17.108 0.000) 17.375 14.640 ( -5.915 13.452 0.000) 14.695 14.640 ( 5.915 13.452 0.000) 14.695 15.659 ( -3.494 -6.268 0.000) 7.176 15.659 ( 3.494 -6.268 0.000) 7.176 ======================= Grid point 45 (26/140) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 0.000 6.917 0.000) 6.917 1.582 ( 0.000 -3.870 0.000) 3.870 1.848 ( 0.000 10.173 0.000) 10.173 1.950 ( 0.000 18.906 0.000) 18.906 2.271 ( 0.000 9.744 0.000) 9.744 2.652 ( 0.000 -11.888 0.000) 11.888 2.907 ( 0.000 -5.009 0.000) 5.009 3.022 ( 0.000 -9.530 0.000) 9.530 3.206 ( 0.000 17.062 0.000) 17.062 3.618 ( 0.000 7.592 0.000) 7.592 3.800 ( 0.000 6.681 0.000) 6.681 4.423 ( 0.000 0.654 0.000) 0.654 4.513 ( 0.000 4.831 0.000) 4.831 4.536 ( 0.000 -13.243 0.000) 13.243 4.581 ( 0.000 9.426 0.000) 9.426 4.674 ( 0.000 -0.251 0.000) 0.251 4.905 ( 0.000 -1.726 0.000) 1.726 5.286 ( 0.000 8.246 0.000) 8.246 5.500 ( 0.000 -4.226 0.000) 4.226 5.746 ( 0.000 -22.826 0.000) 22.826 6.909 ( 0.000 13.652 0.000) 13.652 6.950 ( 0.000 2.988 0.000) 2.988 6.975 ( 0.000 1.848 0.000) 1.848 7.057 ( 0.000 3.912 0.000) 3.912 8.400 ( 0.000 -15.334 0.000) 15.334 8.962 ( 0.000 -32.923 0.000) 32.923 9.864 ( 0.000 -0.470 0.000) 0.470 10.434 ( 0.000 -7.488 0.000) 7.488 10.775 ( 0.000 -0.347 0.000) 0.347 10.928 ( 0.000 -8.943 0.000) 8.943 11.266 ( 0.000 -16.213 0.000) 16.213 11.773 ( 0.000 -19.229 0.000) 19.229 14.715 ( 0.000 13.723 0.000) 13.723 15.115 ( 0.000 1.759 0.000) 1.759 15.295 ( 0.000 -4.974 0.000) 4.974 15.346 ( 0.000 -6.496 0.000) 6.496 ======================= Grid point 46 (27/140) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 1.216 6.469 0.000) 6.582 1.676 ( 8.054 -3.276 0.000) 8.695 1.865 ( 2.848 9.943 0.000) 10.343 1.931 ( -1.531 15.941 0.000) 16.014 2.276 ( 0.176 12.027 0.000) 12.028 2.595 ( -4.431 -8.226 0.000) 9.344 2.645 ( -15.386 -2.940 0.000) 15.664 3.219 ( 8.493 -10.394 0.000) 13.423 3.254 ( 3.963 14.227 0.000) 14.769 3.606 ( -0.751 6.855 0.000) 6.896 3.752 ( -4.492 6.252 0.000) 7.699 4.375 ( -2.851 5.822 0.000) 6.482 4.499 ( -4.081 -11.224 0.000) 11.943 4.523 ( 0.890 2.029 0.000) 2.216 4.605 ( -8.414 1.494 0.000) 8.545 4.630 ( 3.284 7.007 0.000) 7.738 4.848 ( -4.604 -6.556 0.000) 8.011 5.168 ( -10.606 9.083 0.000) 13.963 5.407 ( -7.507 -2.575 0.000) 7.936 5.596 ( -14.336 -20.314 0.000) 24.863 6.803 ( -6.276 10.615 0.000) 12.331 6.922 ( -1.984 3.385 0.000) 3.924 7.018 ( 3.343 0.513 0.000) 3.382 7.195 ( 9.030 4.712 0.000) 10.185 8.401 ( 0.525 -15.071 0.000) 15.080 8.997 ( 3.531 -32.202 0.000) 32.395 9.800 ( -6.384 -0.813 0.000) 6.435 10.329 ( -9.959 -7.884 0.000) 12.701 10.839 ( 5.962 -1.861 0.000) 6.246 11.000 ( 6.446 -8.850 0.000) 10.948 11.324 ( 5.386 -15.901 0.000) 16.788 11.756 ( -1.529 -19.253 0.000) 19.314 14.727 ( 1.190 13.614 0.000) 13.666 15.085 ( -2.479 3.055 0.000) 3.934 15.315 ( 1.958 -5.332 0.000) 5.680 15.390 ( 3.734 -7.368 0.000) 8.260 ======================= Grid point 47 (28/140) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -0.762 7.929 0.000) 7.966 1.817 ( 5.583 3.366 0.000) 6.519 1.904 ( -1.101 11.027 0.000) 11.082 2.036 ( 13.970 2.949 0.000) 14.278 2.260 ( -2.321 16.647 0.000) 16.808 2.361 ( -11.870 -0.329 0.000) 11.874 2.520 ( -2.662 -3.890 0.000) 4.714 3.269 ( -3.909 -7.694 0.000) 8.630 3.335 ( 3.737 12.074 0.000) 12.639 3.602 ( -1.580 3.245 0.000) 3.609 3.656 ( -2.178 3.255 0.000) 3.916 4.281 ( -17.742 0.022 0.000) 17.742 4.351 ( 0.718 10.873 0.000) 10.896 4.391 ( -10.401 -5.351 0.000) 11.697 4.552 ( 2.065 -1.292 0.000) 2.436 4.659 ( -2.248 4.061 0.000) 4.642 4.773 ( -3.219 -11.451 0.000) 11.895 4.918 ( -12.628 9.138 0.000) 15.587 5.236 ( -18.396 -13.833 0.000) 23.017 5.270 ( -5.627 0.317 0.000) 5.636 6.703 ( -3.412 8.852 0.000) 9.487 6.871 ( -3.160 3.577 0.000) 4.773 7.102 ( 4.939 -1.862 0.000) 5.278 7.346 ( 5.163 1.030 0.000) 5.265 8.446 ( 4.702 -13.177 0.000) 13.991 9.106 ( 7.444 -30.085 0.000) 30.992 9.602 ( -13.500 -2.053 0.000) 13.656 10.075 ( -14.157 -10.276 0.000) 17.493 10.990 ( 8.422 -4.450 0.000) 9.526 11.144 ( 6.883 -8.574 0.000) 10.995 11.456 ( 7.044 -15.441 0.000) 16.972 11.720 ( -1.787 -18.844 0.000) 18.928 14.762 ( 2.285 13.230 0.000) 13.426 15.027 ( -3.204 5.791 0.000) 6.618 15.370 ( 3.364 -6.343 0.000) 7.180 15.467 ( 3.403 -8.771 0.000) 9.408 ======================= Grid point 48 (29/140) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 6.025 12.515 0.000) 13.889 1.859 ( -5.124 10.249 0.000) 11.458 1.929 ( 5.665 6.311 0.000) 8.481 2.133 ( -6.904 13.880 0.000) 15.502 2.254 ( -0.701 4.144 0.000) 4.203 2.339 ( 11.830 2.470 0.000) 12.085 2.478 ( 0.951 -5.642 0.000) 5.721 3.087 ( -13.636 -5.908 0.000) 14.861 3.409 ( 4.130 13.513 0.000) 14.130 3.535 ( -2.481 5.256 0.000) 5.812 3.693 ( 3.915 -2.493 0.000) 4.641 4.003 ( -6.862 0.348 0.000) 6.871 4.123 ( -15.547 -5.961 0.000) 16.651 4.366 ( -7.287 14.615 0.000) 16.331 4.464 ( -7.673 -3.819 0.000) 8.571 4.610 ( 3.171 -3.538 0.000) 4.751 4.665 ( -7.534 -0.643 0.000) 7.562 4.751 ( -4.026 -0.623 0.000) 4.074 5.032 ( -1.289 -3.932 0.000) 4.138 5.169 ( -4.730 0.526 0.000) 4.759 6.673 ( 0.500 6.918 0.000) 6.936 6.796 ( -4.153 3.907 0.000) 5.702 7.210 ( 5.630 -4.043 0.000) 6.932 7.385 ( -1.192 -3.222 0.000) 3.436 8.610 ( 11.693 -9.516 0.000) 15.076 9.272 ( -18.510 -3.972 0.000) 18.931 9.292 ( 10.912 -26.385 0.000) 28.552 9.796 ( -13.513 -15.077 0.000) 20.247 11.150 ( 6.896 -6.518 0.000) 9.489 11.246 ( 2.786 -8.212 0.000) 8.672 11.581 ( 5.016 -15.465 0.000) 16.258 11.688 ( -1.442 -17.604 0.000) 17.663 14.817 ( 3.152 12.399 0.000) 12.794 14.959 ( -3.583 8.628 0.000) 9.342 15.442 ( 3.509 -7.736 0.000) 8.495 15.512 ( 0.834 -9.411 0.000) 9.448 ======================= Grid point 49 (30/140) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -12.003 14.396 0.000) 18.744 1.670 ( 12.003 14.396 0.000) 18.744 2.034 ( -4.523 9.074 0.000) 10.139 2.034 ( 4.523 9.074 0.000) 10.139 2.305 ( -5.491 2.842 0.000) 6.183 2.305 ( 5.491 2.842 0.000) 6.183 2.756 ( -18.110 -6.119 0.000) 19.116 2.756 ( 18.110 -6.119 0.000) 19.116 3.491 ( -3.097 10.675 0.000) 11.115 3.491 ( 3.097 10.675 0.000) 11.115 3.837 ( -11.230 -4.747 0.000) 12.192 3.837 ( 11.230 -4.747 0.000) 12.192 4.057 ( -11.890 0.791 0.000) 11.917 4.057 ( 11.890 0.791 0.000) 11.917 4.528 ( -5.984 6.702 0.000) 8.985 4.528 ( 5.984 6.702 0.000) 8.985 4.680 ( -3.539 -5.213 0.000) 6.301 4.680 ( 3.539 -5.213 0.000) 6.301 5.078 ( -4.154 -0.583 0.000) 4.195 5.078 ( 4.154 -0.583 0.000) 4.195 6.716 ( -3.461 5.037 0.000) 6.112 6.716 ( 3.461 5.037 0.000) 6.112 7.318 ( -4.828 -4.926 0.000) 6.897 7.318 ( 4.828 -4.926 0.000) 6.897 8.904 ( -17.216 -6.314 0.000) 18.337 8.904 ( 17.216 -6.314 0.000) 18.337 9.532 ( -12.735 -21.066 0.000) 24.616 9.532 ( 12.735 -21.066 0.000) 24.616 11.248 ( -2.569 -7.677 0.000) 8.096 11.248 ( 2.569 -7.677 0.000) 8.096 11.654 ( -2.368 -16.222 0.000) 16.394 11.654 ( 2.368 -16.222 0.000) 16.394 14.886 ( -3.614 10.900 0.000) 11.484 14.886 ( 3.614 10.900 0.000) 11.484 15.499 ( -1.956 -8.963 0.000) 9.174 15.499 ( 1.956 -8.963 0.000) 9.174 ======================= Grid point 54 (31/140) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 0.000 1.210 0.000) 1.210 1.513 ( 0.000 -2.080 0.000) 2.080 2.101 ( 0.000 14.084 0.000) 14.084 2.312 ( 0.000 15.405 0.000) 15.405 2.394 ( 0.000 -13.696 0.000) 13.696 2.453 ( 0.000 5.208 0.000) 5.208 2.752 ( 0.000 -6.646 0.000) 6.646 2.817 ( 0.000 -9.607 0.000) 9.607 3.642 ( 0.000 24.133 0.000) 24.133 3.748 ( 0.000 5.279 0.000) 5.279 3.833 ( 0.000 -2.445 0.000) 2.445 4.139 ( 0.000 -23.017 0.000) 23.017 4.497 ( 0.000 4.643 0.000) 4.643 4.552 ( 0.000 -0.192 0.000) 0.192 4.749 ( 0.000 4.625 0.000) 4.625 4.836 ( 0.000 -3.933 0.000) 3.933 4.870 ( 0.000 17.205 0.000) 17.205 5.278 ( 0.000 -22.051 0.000) 22.051 5.428 ( 0.000 4.171 0.000) 4.171 5.461 ( 0.000 -0.245 0.000) 0.245 6.996 ( 0.000 1.313 0.000) 1.313 7.003 ( 0.000 0.601 0.000) 0.601 7.151 ( 0.000 8.191 0.000) 8.191 7.174 ( 0.000 5.233 0.000) 5.233 8.173 ( 0.000 -4.042 0.000) 4.042 8.360 ( 0.000 -22.352 0.000) 22.352 9.914 ( 0.000 5.912 0.000) 5.912 10.122 ( 0.000 -14.418 0.000) 14.418 10.860 ( 0.000 1.927 0.000) 1.927 10.990 ( 0.000 -10.287 0.000) 10.287 11.028 ( 0.000 16.643 0.000) 16.643 11.388 ( 0.000 -18.198 0.000) 18.198 14.964 ( 0.000 10.686 0.000) 10.686 15.158 ( 0.000 -8.182 0.000) 8.182 15.159 ( 0.000 2.708 0.000) 2.708 15.232 ( 0.000 -4.534 0.000) 4.534 ======================= Grid point 55 (32/140) ======================= q-point: ( 0.12 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 2.775 2.934 0.000) 4.038 1.590 ( 6.881 -4.224 0.000) 8.074 2.115 ( 1.735 13.625 0.000) 13.735 2.224 ( -6.323 12.452 0.000) 13.965 2.386 ( -0.378 -12.038 0.000) 12.044 2.419 ( -5.929 -4.137 0.000) 7.230 2.664 ( -1.377 10.706 0.000) 10.794 2.953 ( 6.108 -14.605 0.000) 15.831 3.666 ( 2.317 23.714 0.000) 23.827 3.726 ( -1.996 4.706 0.000) 5.112 3.793 ( -3.702 -1.454 0.000) 3.977 4.149 ( 0.810 -21.703 0.000) 21.718 4.504 ( 0.878 5.419 0.000) 5.489 4.559 ( 0.372 0.254 0.000) 0.451 4.665 ( -9.456 3.430 0.000) 10.059 4.739 ( -8.784 -3.995 0.000) 9.650 4.838 ( -2.818 13.436 0.000) 13.728 5.181 ( -9.220 -19.263 0.000) 21.356 5.321 ( -9.461 5.537 0.000) 10.962 5.387 ( -6.272 -0.869 0.000) 6.332 6.984 ( -0.874 2.470 0.000) 2.620 7.018 ( 1.204 -0.755 0.000) 1.421 7.056 ( -5.183 13.071 0.000) 14.061 7.243 ( 2.605 -2.663 0.000) 3.726 8.198 ( 2.972 -1.891 0.000) 3.523 8.411 ( 4.947 -21.977 0.000) 22.527 9.846 ( -6.893 5.788 0.000) 9.001 10.048 ( -7.627 -13.660 0.000) 15.645 10.931 ( 6.340 1.703 0.000) 6.565 11.030 ( 0.681 14.869 0.000) 14.885 11.054 ( 5.903 -9.971 0.000) 11.587 11.372 ( -1.274 -17.936 0.000) 17.981 14.976 ( 1.120 10.738 0.000) 10.796 15.156 ( -0.182 3.997 0.000) 4.001 15.172 ( 1.380 -8.395 0.000) 8.508 15.255 ( 1.969 -5.710 0.000) 6.040 ======================= Grid point 56 (33/140) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 212 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 4.971 8.062 0.000) 9.472 1.761 ( 9.663 -7.329 0.000) 12.128 2.112 ( -4.270 9.242 0.000) 10.180 2.185 ( 5.460 10.438 0.000) 11.780 2.273 ( -6.689 -6.052 0.000) 9.021 2.390 ( 0.644 -8.553 0.000) 8.577 2.642 ( -2.920 18.008 0.000) 18.243 2.998 ( -2.369 -16.255 0.000) 16.427 3.679 ( -2.459 3.232 0.000) 4.061 3.707 ( -3.769 0.697 0.000) 3.833 3.726 ( 3.282 22.587 0.000) 22.824 4.147 ( -2.437 -16.062 0.000) 16.246 4.368 ( -17.665 4.999 0.000) 18.358 4.528 ( -10.984 -10.549 0.000) 15.229 4.531 ( 0.670 4.556 0.000) 4.605 4.549 ( -1.158 0.842 0.000) 1.431 4.765 ( -5.233 7.063 0.000) 8.791 4.965 ( -9.186 -11.950 0.000) 15.072 5.116 ( -9.725 9.432 0.000) 13.548 5.254 ( -6.487 -3.294 0.000) 7.275 6.959 ( -1.639 4.709 0.000) 4.986 6.962 ( -3.997 15.518 0.000) 16.025 7.048 ( 1.816 -3.613 0.000) 4.044 7.259 ( -0.999 -10.629 0.000) 10.676 8.313 ( 8.812 2.130 0.000) 9.065 8.558 ( 9.803 -21.011 0.000) 23.185 9.631 ( -14.523 5.270 0.000) 15.450 9.818 ( -14.818 -12.306 0.000) 19.262 11.071 ( 3.406 10.206 0.000) 10.759 11.075 ( 7.089 1.554 0.000) 7.257 11.194 ( 7.160 -9.669 0.000) 12.031 11.353 ( -0.320 -16.426 0.000) 16.429 15.007 ( 2.007 10.822 0.000) 11.007 15.151 ( -0.454 6.423 0.000) 6.439 15.211 ( 2.368 -8.957 0.000) 9.265 15.296 ( 1.798 -7.764 0.000) 7.969 ======================= Grid point 57 (34/140) ======================= q-point: ( 0.38 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 10.246 13.398 0.000) 16.867 1.964 ( 10.061 -5.493 0.000) 11.463 2.053 ( -2.411 8.258 0.000) 8.603 2.182 ( -2.475 -3.846 0.000) 4.574 2.331 ( 8.933 0.723 0.000) 8.963 2.392 ( -0.647 -3.213 0.000) 3.277 2.520 ( -8.649 16.443 0.000) 18.579 2.849 ( -11.980 -14.968 0.000) 19.172 3.639 ( -0.265 3.888 0.000) 3.897 3.683 ( 1.048 -0.437 0.000) 1.136 3.764 ( -1.209 16.087 0.000) 16.133 3.987 ( -12.599 -7.427 0.000) 14.625 4.094 ( -5.485 10.016 0.000) 11.419 4.406 ( -0.747 -16.972 0.000) 16.988 4.421 ( -11.722 2.041 0.000) 11.898 4.509 ( -4.256 -5.367 0.000) 6.850 4.694 ( 2.630 13.589 0.000) 13.841 4.917 ( 2.648 -7.877 0.000) 8.310 4.944 ( -7.711 11.452 0.000) 13.806 5.128 ( -6.226 -5.473 0.000) 8.290 6.903 ( -1.729 14.712 0.000) 14.814 6.922 ( -1.880 7.927 0.000) 8.147 7.091 ( 2.423 -7.593 0.000) 7.970 7.213 ( -3.171 -13.298 0.000) 13.670 8.551 ( 14.712 4.588 0.000) 15.411 8.803 ( 14.453 -19.400 0.000) 24.192 9.282 ( -19.441 5.298 0.000) 20.150 9.484 ( -17.777 -13.714 0.000) 22.452 11.151 ( 3.938 5.843 0.000) 7.047 11.185 ( 3.414 2.005 0.000) 3.959 11.313 ( 4.321 -10.109 0.000) 10.993 11.359 ( 0.683 -13.784 0.000) 13.801 15.053 ( 2.400 10.709 0.000) 10.974 15.134 ( -1.289 8.617 0.000) 8.713 15.261 ( 2.507 -9.600 0.000) 9.922 15.318 ( 0.218 -9.296 0.000) 9.298 ======================= Grid point 58 (35/140) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -8.670 12.508 0.000) 15.219 1.955 ( 8.670 12.508 0.000) 15.219 2.126 ( -5.153 -2.279 0.000) 5.635 2.126 ( 5.153 -2.279 0.000) 5.635 2.381 ( -2.470 6.660 0.000) 7.103 2.381 ( 2.470 6.660 0.000) 7.103 2.570 ( -14.094 -10.423 0.000) 17.530 2.570 ( 14.094 -10.423 0.000) 17.530 3.685 ( -4.311 5.868 0.000) 7.281 3.685 ( 4.311 5.868 0.000) 7.281 3.763 ( -7.798 -3.002 0.000) 8.356 3.763 ( 7.798 -3.002 0.000) 8.356 4.173 ( -10.383 11.244 0.000) 15.305 4.173 ( 10.383 11.244 0.000) 15.305 4.437 ( -2.899 -12.329 0.000) 12.665 4.437 ( 2.899 -12.329 0.000) 12.665 4.800 ( -6.630 12.163 0.000) 13.853 4.800 ( 6.630 12.163 0.000) 13.853 5.007 ( -5.640 -6.897 0.000) 8.910 5.007 ( 5.640 -6.897 0.000) 8.910 6.894 ( -0.667 11.655 0.000) 11.674 6.894 ( 0.667 11.655 0.000) 11.674 7.147 ( -3.183 -11.478 0.000) 11.911 7.147 ( 3.183 -11.478 0.000) 11.911 8.890 ( -18.816 5.450 0.000) 19.590 8.890 ( 18.816 5.450 0.000) 19.590 9.126 ( -17.452 -16.876 0.000) 24.277 9.126 ( 17.452 -16.876 0.000) 24.277 11.206 ( -1.160 3.262 0.000) 3.462 11.206 ( 1.160 3.262 0.000) 3.462 11.363 ( -0.784 -11.467 0.000) 11.493 11.363 ( 0.784 -11.467 0.000) 11.493 15.099 ( -2.116 10.060 0.000) 10.280 15.099 ( 2.116 10.060 0.000) 10.280 15.304 ( -1.540 -9.863 0.000) 9.983 15.304 ( 1.540 -9.863 0.000) 9.983 ======================= Grid point 117 (36/140) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.000 0.000 12.844) 12.844 0.339 ( 0.000 0.000 17.446) 17.446 0.755 ( 0.000 0.000 37.576) 37.576 1.109 ( 0.000 0.000 -2.783) 2.783 2.022 ( 0.000 0.000 -9.666) 9.666 2.159 ( 0.000 0.000 -0.077) 0.077 2.238 ( 0.000 0.000 -1.516) 1.516 2.245 ( 0.000 0.000 12.024) 12.024 3.154 ( 0.000 0.000 -2.477) 2.477 3.587 ( 0.000 0.000 4.483) 4.483 3.588 ( 0.000 0.000 -9.277) 9.277 3.593 ( 0.000 0.000 8.676) 8.676 4.046 ( 0.000 0.000 -5.089) 5.089 4.443 ( 0.000 0.000 -8.316) 8.316 4.750 ( 0.000 0.000 -4.320) 4.320 4.881 ( 0.000 0.000 -1.418) 1.418 4.986 ( 0.000 0.000 8.714) 8.714 5.281 ( 0.000 0.000 -4.685) 4.685 5.437 ( 0.000 0.000 -0.807) 0.807 5.547 ( 0.000 0.000 -2.456) 2.456 6.699 ( 0.000 0.000 7.930) 7.930 6.865 ( 0.000 0.000 3.387) 3.387 8.222 ( 0.000 0.000 1.308) 1.308 8.690 ( 0.000 0.000 -1.870) 1.870 9.463 ( 0.000 0.000 0.045) 0.045 10.059 ( 0.000 0.000 -5.435) 5.435 10.478 ( 0.000 0.000 8.815) 8.815 11.763 ( 0.000 0.000 -5.783) 5.783 12.531 ( 0.000 0.000 2.610) 2.610 12.808 ( 0.000 0.000 0.443) 0.443 12.861 ( 0.000 0.000 -2.059) 2.059 12.960 ( 0.000 0.000 4.379) 4.379 13.082 ( 0.000 0.000 -2.516) 2.516 13.740 ( 0.000 0.000 -4.167) 4.167 15.007 ( 0.000 0.000 0.593) 0.593 15.055 ( 0.000 0.000 0.120) 0.120 ======================= Grid point 118 (37/140) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 16.017 0.000 5.891) 17.066 0.552 ( 15.088 0.000 10.533) 18.401 0.946 ( 18.015 0.000 27.701) 33.044 1.113 ( 0.401 0.000 -2.460) 2.492 1.940 ( -6.848 0.000 -8.338) 10.790 2.118 ( -7.656 0.000 6.258) 9.888 2.159 ( -0.057 0.000 -0.069) 0.090 2.234 ( -0.335 0.000 -1.382) 1.422 3.095 ( -9.875 0.000 -3.322) 10.419 3.543 ( -7.033 0.000 -2.226) 7.377 3.649 ( 5.603 0.000 8.361) 10.065 3.771 ( 10.021 0.000 0.561) 10.037 3.938 ( 0.406 0.000 -13.669) 13.675 4.718 ( 1.942 0.000 -5.928) 6.238 4.849 ( -3.257 0.000 -0.572) 3.307 4.866 ( 2.248 0.000 -3.327) 4.015 4.956 ( 12.699 0.000 -7.185) 14.590 5.275 ( -0.504 0.000 -5.073) 5.098 5.320 ( -11.729 0.000 -0.995) 11.771 5.525 ( -2.144 0.000 -2.523) 3.310 6.399 ( -9.616 0.000 15.477) 18.221 6.970 ( 2.761 0.000 7.678) 8.159 8.058 ( -7.559 0.000 9.452) 12.103 8.400 ( -1.951 0.000 16.968) 17.080 9.985 ( 7.951 0.000 -17.576) 19.291 10.459 ( 29.945 0.000 -27.822) 40.875 10.509 ( 3.078 0.000 8.342) 8.892 11.675 ( -8.157 0.000 -4.547) 9.339 12.368 ( -11.432 0.000 2.437) 11.689 12.702 ( -8.523 0.000 4.905) 9.834 12.841 ( 1.661 0.000 1.656) 2.346 13.023 ( 5.822 0.000 3.296) 6.690 13.088 ( 0.869 0.000 -2.321) 2.478 13.723 ( -1.691 0.000 -4.012) 4.354 14.576 ( 0.989 0.000 17.128) 17.157 15.831 ( 20.549 0.000 -26.106) 33.223 ======================= Grid point 119 (38/140) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 13.361 0.000 2.252) 13.550 0.864 ( 15.979 0.000 9.818) 18.755 1.124 ( 0.585 0.000 -1.633) 1.735 1.380 ( 22.250 0.000 12.663) 25.602 1.785 ( -7.748 0.000 -6.098) 9.860 1.935 ( -10.824 0.000 4.324) 11.656 2.159 ( 0.139 0.000 -0.071) 0.157 2.224 ( -0.729 0.000 -1.063) 1.289 2.853 ( -11.767 0.000 -0.198) 11.769 3.405 ( -5.783 0.000 -0.959) 5.862 3.813 ( 10.524 0.000 7.455) 12.897 3.917 ( 4.911 0.000 -1.835) 5.243 3.938 ( -2.127 0.000 -10.438) 10.653 4.544 ( -12.509 0.000 4.835) 13.411 4.749 ( -6.794 0.000 1.298) 6.916 4.866 ( -7.477 0.000 -3.764) 8.371 5.102 ( -2.083 0.000 -8.227) 8.487 5.224 ( 8.336 0.000 -13.327) 15.719 5.267 ( -0.191 0.000 -5.647) 5.650 5.464 ( -3.767 0.000 -2.769) 4.675 6.412 ( 7.934 0.000 10.663) 13.291 6.996 ( 0.094 0.000 12.045) 12.045 8.030 ( 2.737 0.000 4.397) 5.179 8.399 ( -0.119 0.000 13.416) 13.416 10.128 ( 8.080 0.000 -10.875) 13.548 10.602 ( 6.189 0.000 7.018) 9.357 10.772 ( 4.086 0.000 -15.385) 15.918 11.465 ( -12.123 0.000 -2.114) 12.306 12.219 ( -3.162 0.000 -2.881) 4.278 12.539 ( -7.717 0.000 4.109) 8.743 12.895 ( 3.492 0.000 1.773) 3.916 13.102 ( 0.245 0.000 -1.317) 1.340 13.167 ( 7.987 0.000 1.331) 8.097 13.672 ( -3.370 0.000 -3.552) 4.896 14.798 ( 17.260 0.000 8.332) 19.166 15.980 ( -1.585 0.000 -14.288) 14.376 ======================= Grid point 120 (39/140) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 7.798 0.000 0.823) 7.841 1.130 ( -0.194 0.000 -0.678) 0.705 1.182 ( 15.135 0.000 9.687) 17.970 1.623 ( -4.304 0.000 5.879) 7.286 1.716 ( -7.319 0.000 -1.606) 7.493 1.748 ( 5.265 0.000 3.851) 6.523 2.166 ( 0.627 0.000 -0.159) 0.646 2.205 ( -1.055 0.000 -0.701) 1.267 2.735 ( 3.035 0.000 0.650) 3.104 3.260 ( -10.541 0.000 -1.093) 10.598 3.881 ( -1.674 0.000 -4.702) 4.991 3.964 ( -0.943 0.000 -0.975) 1.357 4.058 ( 13.459 0.000 6.131) 14.789 4.352 ( -4.489 0.000 -0.679) 4.540 4.575 ( -10.560 0.000 3.119) 11.011 4.605 ( -13.458 0.000 -4.760) 14.275 5.188 ( 5.836 0.000 -11.608) 12.993 5.274 ( 1.091 0.000 -5.444) 5.552 5.309 ( 0.908 0.000 -11.383) 11.419 5.383 ( -4.011 0.000 -3.382) 5.246 6.624 ( 11.646 0.000 10.659) 15.788 6.963 ( -3.762 0.000 14.017) 14.513 8.126 ( 6.278 0.000 1.649) 6.491 8.364 ( -3.616 0.000 9.076) 9.770 10.317 ( 10.535 0.000 -7.146) 12.730 10.725 ( -7.079 0.000 -6.343) 9.505 10.756 ( 9.148 0.000 5.086) 10.467 11.211 ( -12.801 0.000 0.399) 12.807 12.217 ( 2.269 0.000 -3.727) 4.363 12.398 ( -6.258 0.000 1.514) 6.438 12.971 ( 3.889 0.000 1.376) 4.125 13.090 ( -1.517 0.000 -0.241) 1.536 13.327 ( 7.753 0.000 -0.401) 7.764 13.588 ( -5.014 0.000 -2.801) 5.744 15.184 ( 20.002 0.000 2.214) 20.124 15.846 ( -10.928 0.000 -7.193) 13.083 ======================= Grid point 121 (40/140) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -2.921 0.000 0.090) 2.923 1.103 ( 2.921 0.000 0.090) 2.923 1.443 ( -10.978 0.000 10.248) 15.018 1.443 ( 10.978 0.000 10.248) 15.018 1.722 ( -5.234 0.000 -1.135) 5.356 1.722 ( 5.234 0.000 -1.135) 5.356 2.184 ( -1.050 0.000 -0.381) 1.117 2.184 ( 1.050 0.000 -0.381) 1.117 2.970 ( -16.553 0.000 -0.057) 16.553 2.970 ( 16.553 0.000 -0.057) 16.553 3.902 ( -3.374 0.000 -1.159) 3.567 3.902 ( 3.374 0.000 -1.159) 3.567 4.332 ( -13.337 0.000 4.660) 14.128 4.332 ( 13.337 0.000 4.660) 14.128 4.391 ( -7.282 0.000 -4.971) 8.817 4.391 ( 7.282 0.000 -4.971) 8.817 5.282 ( -3.275 0.000 -11.553) 12.008 5.282 ( 3.275 0.000 -11.553) 12.008 5.313 ( -2.811 0.000 -4.438) 5.253 5.313 ( 2.811 0.000 -4.438) 5.253 6.836 ( -8.822 0.000 13.075) 15.772 6.836 ( 8.822 0.000 13.075) 15.772 8.259 ( -6.457 0.000 3.995) 7.593 8.259 ( 6.457 0.000 3.995) 7.593 10.536 ( -10.849 0.000 -4.922) 11.913 10.536 ( 10.849 0.000 -4.922) 11.913 10.965 ( -11.541 0.000 2.820) 11.880 10.965 ( 11.541 0.000 2.820) 11.880 12.289 ( -4.631 0.000 -1.307) 4.812 12.289 ( 4.631 0.000 -1.307) 4.812 13.043 ( -3.100 0.000 0.642) 3.166 13.043 ( 3.100 0.000 0.642) 3.166 13.472 ( -6.553 0.000 -1.761) 6.785 13.472 ( 6.553 0.000 -1.761) 6.785 15.562 ( -17.040 0.000 -2.462) 17.217 15.562 ( 17.040 0.000 -2.462) 17.217 ======================= Grid point 126 (41/140) ======================= q-point: ( 0.00 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 11.017 9.838) 14.770 0.551 ( 0.000 11.229 15.879) 19.448 0.975 ( 0.000 24.504 19.610) 31.385 1.166 ( 0.000 5.392 -2.058) 5.772 1.852 ( 0.000 -9.753 -6.996) 12.003 2.224 ( 0.000 -1.622 10.872) 10.992 2.337 ( 0.000 15.709 0.401) 15.714 2.563 ( 0.000 15.746 4.824) 16.468 3.191 ( 0.000 3.033 -3.672) 4.762 3.455 ( 0.000 5.234 -5.099) 7.307 3.609 ( 0.000 2.318 -8.314) 8.631 3.757 ( 0.000 3.570 3.140) 4.754 3.956 ( 0.000 -8.815 -4.172) 9.752 4.661 ( 0.000 -4.319 -3.817) 5.764 4.674 ( 0.000 3.250 -16.202) 16.525 4.976 ( 0.000 3.995 -5.177) 6.539 5.207 ( 0.000 -6.138 -2.674) 6.695 5.342 ( 0.000 21.605 -13.140) 25.287 5.469 ( 0.000 3.157 0.365) 3.178 5.551 ( 0.000 3.721 -4.007) 5.468 6.717 ( 0.000 1.656 7.307) 7.492 6.867 ( 0.000 0.139 3.895) 3.898 7.924 ( 0.000 -38.934 34.830) 52.240 8.101 ( 0.000 -11.525 1.442) 11.615 9.515 ( 0.000 5.041 -0.540) 5.070 10.017 ( 0.000 -1.911 -6.612) 6.883 10.207 ( 0.000 -22.535 8.770) 24.181 11.137 ( 0.000 -21.106 10.109) 23.402 12.565 ( 0.000 -4.223 0.438) 4.245 12.792 ( 0.000 -8.452 0.088) 8.453 12.986 ( 0.000 -9.996 -6.201) 11.764 13.021 ( 0.000 16.564 7.483) 18.176 13.106 ( 0.000 -20.939 -7.461) 22.228 14.465 ( 0.000 40.013 -15.845) 43.037 15.046 ( 0.000 -0.648 0.338) 0.731 15.312 ( 0.000 17.846 -27.843) 33.071 ======================= Grid point 127 (42/140) ======================= q-point: ( 0.12 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 9.739 7.221 7.223) 14.113 0.671 ( 10.368 6.835 15.583) 19.926 1.133 ( 13.150 18.836 12.064) 25.948 1.184 ( 2.498 7.335 -0.611) 7.773 1.817 ( -4.051 -8.481 -5.948) 11.123 2.032 ( -12.947 -2.060 12.585) 18.172 2.337 ( -0.073 15.507 0.304) 15.510 2.476 ( -5.555 13.808 1.955) 15.011 3.118 ( -10.453 1.713 -2.378) 10.856 3.457 ( 2.966 -1.857 -1.665) 3.876 3.617 ( -3.608 5.690 -1.181) 6.840 3.792 ( 6.174 -1.368 -1.844) 6.587 3.983 ( 3.206 -0.818 -7.645) 8.330 4.665 ( 0.202 -5.614 -4.273) 7.058 4.825 ( 8.283 -3.902 -9.554) 13.233 4.953 ( -2.918 4.715 -4.491) 7.136 5.179 ( -4.155 -2.880 -5.520) 7.485 5.244 ( -3.844 8.533 -5.919) 11.073 5.413 ( -9.345 13.909 -5.215) 17.549 5.509 ( -2.874 -0.812 -2.476) 3.879 6.440 ( -8.888 3.706 14.392) 17.316 6.982 ( 2.701 1.101 7.193) 7.762 7.846 ( -1.054 -19.523 15.887) 25.192 8.192 ( 3.999 -16.537 10.331) 19.905 9.870 ( 16.290 -10.579 -15.846) 25.067 10.144 ( 14.474 -11.623 -3.997) 18.988 10.230 ( 4.256 -22.734 7.549) 24.330 11.100 ( -3.583 -19.990 8.475) 22.006 12.559 ( -0.698 -1.469 0.476) 1.695 12.774 ( -1.438 -8.232 -0.677) 8.384 12.916 ( -4.720 -7.664 -1.304) 9.095 12.975 ( -3.487 5.950 4.561) 8.269 13.220 ( 7.768 -9.079 -8.914) 14.907 14.147 ( -25.468 42.384 -8.905) 50.242 14.782 ( 2.729 14.884 6.990) 16.669 15.788 ( 16.963 -3.539 -22.515) 28.411 ======================= Grid point 128 (43/140) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 12.666 1.717 4.359) 13.505 0.913 ( 12.621 2.887 13.217) 18.502 1.218 ( 2.621 8.637 -1.127) 9.096 1.460 ( 15.206 9.632 4.295) 18.506 1.691 ( -6.511 -6.922 1.999) 9.711 1.832 ( -8.252 -4.803 6.012) 11.283 2.330 ( -1.039 13.592 -0.250) 13.634 2.376 ( -3.780 10.701 1.442) 11.440 2.874 ( -10.781 2.363 0.078) 11.037 3.442 ( -4.019 3.266 -3.854) 6.455 3.659 ( 7.405 -3.247 3.659) 8.875 3.922 ( 5.147 0.121 -5.617) 7.620 4.009 ( -0.504 2.108 -4.012) 4.560 4.636 ( -4.209 -4.523 -3.153) 6.936 4.769 ( -11.079 8.397 1.718) 14.007 4.908 ( -5.628 -0.357 -3.892) 6.852 5.063 ( -5.665 -4.146 -4.974) 8.603 5.205 ( -3.817 -1.019 -5.631) 6.879 5.255 ( 1.658 2.090 -10.595) 10.925 5.455 ( -2.718 -0.618 -3.066) 4.143 6.457 ( 7.564 4.130 10.121) 13.293 6.998 ( -0.545 0.122 12.147) 12.160 7.888 ( 4.365 -13.389 4.444) 14.767 8.243 ( 1.021 -14.728 11.149) 18.500 10.052 ( 6.861 -8.249 -11.277) 15.565 10.249 ( 2.589 -25.295 5.713) 26.061 10.529 ( 13.236 -21.749 -8.226) 26.756 10.998 ( -6.362 -17.191 5.206) 19.055 12.533 ( -1.705 6.564 1.522) 6.950 12.714 ( -5.188 0.630 -3.260) 6.160 12.858 ( -0.020 -12.172 0.259) 12.175 12.922 ( -0.963 0.934 6.255) 6.397 13.364 ( 6.114 -2.318 -8.858) 11.010 13.776 ( -11.723 27.928 -0.207) 30.289 14.974 ( 13.928 13.593 3.665) 19.803 15.939 ( 0.172 -3.592 -13.044) 13.531 ======================= Grid point 129 (44/140) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 9.689 1.216 2.706) 10.133 1.125 ( 6.722 -0.073 8.471) 10.814 1.291 ( 5.313 9.273 3.620) 11.284 1.549 ( -4.129 -5.864 8.451) 11.084 1.665 ( -3.897 -2.326 0.636) 4.582 1.722 ( 2.331 1.902 1.292) 3.274 2.291 ( -1.860 7.599 -0.617) 7.848 2.321 ( -2.963 9.637 -0.061) 10.082 2.804 ( 5.764 7.090 0.553) 9.154 3.316 ( -9.691 5.332 -3.182) 11.510 3.819 ( 6.929 -5.198 1.441) 8.781 3.927 ( -2.169 1.900 -3.110) 4.241 4.077 ( 7.110 1.032 -1.401) 7.320 4.490 ( -9.414 -0.927 -1.582) 9.591 4.561 ( -8.210 8.390 1.193) 11.799 4.669 ( -12.160 3.544 -1.593) 12.766 5.066 ( 2.524 -9.814 -8.589) 13.284 5.162 ( -1.813 -8.265 -7.162) 11.086 5.305 ( 2.562 -1.981 -8.325) 8.933 5.404 ( -2.407 0.072 -4.534) 5.134 6.652 ( 10.516 2.571 10.172) 14.855 6.959 ( -3.680 -0.492 13.997) 14.481 8.001 ( 6.502 -11.950 0.893) 13.633 8.225 ( -2.934 -13.375 7.693) 15.706 10.191 ( 6.715 -13.388 -6.525) 16.337 10.299 ( 1.892 -26.878 3.233) 27.137 10.687 ( 3.854 -16.373 -4.500) 17.412 10.860 ( -6.902 -13.862 2.407) 15.671 12.508 ( -0.344 11.626 1.657) 11.749 12.604 ( -4.941 8.539 -1.981) 10.063 12.890 ( 2.268 -14.342 1.373) 14.585 12.926 ( 0.656 -6.304 4.529) 7.790 13.461 ( 3.744 3.716 -6.509) 8.378 13.615 ( -5.524 15.876 -1.223) 16.854 15.291 ( 16.743 8.734 0.613) 18.894 15.847 ( -8.702 -0.092 -6.953) 11.138 ======================= Grid point 130 (45/140) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -3.125 2.528 3.023) 5.029 1.152 ( 3.125 2.528 3.023) 5.029 1.425 ( -7.134 -0.382 10.809) 12.956 1.425 ( 7.134 -0.382 10.809) 12.956 1.686 ( -4.635 -0.075 -0.837) 4.710 1.686 ( 4.635 -0.075 -0.837) 4.710 2.277 ( -0.733 6.837 -0.837) 6.927 2.277 ( 0.733 6.837 -0.837) 6.927 3.049 ( -15.417 7.377 -1.319) 17.142 3.049 ( 15.417 7.377 -1.319) 17.142 3.898 ( -1.603 -0.328 -0.785) 1.815 3.898 ( 1.603 -0.328 -0.785) 1.815 4.271 ( -11.553 -1.935 -0.457) 11.723 4.271 ( 11.553 -1.935 -0.457) 11.723 4.507 ( -3.262 6.519 -1.271) 7.400 4.507 ( 3.262 6.519 -1.271) 7.400 5.118 ( -2.502 -10.858 -7.925) 13.673 5.118 ( 2.502 -10.858 -7.925) 13.673 5.356 ( -2.463 -0.597 -6.557) 7.029 5.356 ( 2.463 -0.597 -6.557) 7.029 6.842 ( -7.910 0.514 12.716) 14.984 6.842 ( 7.910 0.514 12.716) 14.984 8.131 ( -6.045 -12.271 2.983) 14.001 8.131 ( 6.045 -12.271 2.983) 14.001 10.295 ( -2.886 -22.328 -1.468) 22.562 10.295 ( 2.886 -22.328 -1.468) 22.562 10.749 ( -3.772 -12.286 -0.291) 12.855 10.749 ( 3.772 -12.286 -0.291) 12.855 12.529 ( -2.438 11.426 0.187) 11.684 12.529 ( 2.438 11.426 0.187) 11.684 12.926 ( -0.954 -11.455 2.674) 11.802 12.926 ( 0.954 -11.455 2.674) 11.802 13.529 ( -3.468 9.044 -3.782) 10.399 13.529 ( 3.468 9.044 -3.782) 10.399 15.610 ( -14.434 4.022 -2.841) 15.251 15.610 ( 14.434 4.022 -2.841) 15.251 ======================= Grid point 135 (46/140) ======================= q-point: ( 0.00 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 11.256 19.140) 22.204 0.758 ( 0.000 17.796 2.542) 17.977 1.318 ( 0.000 8.970 -0.541) 8.987 1.543 ( 0.000 20.928 -1.390) 20.974 1.712 ( 0.000 1.737 0.196) 1.748 2.208 ( 0.000 1.390 6.579) 6.724 2.721 ( 0.000 19.763 0.496) 19.769 2.797 ( 0.000 8.292 7.755) 11.353 3.242 ( 0.000 1.041 -6.805) 6.884 3.599 ( 0.000 3.787 4.846) 6.150 3.647 ( 0.000 -8.314 -5.550) 9.997 3.761 ( 0.000 1.006 -1.408) 1.730 3.926 ( 0.000 15.775 -8.338) 17.843 4.594 ( 0.000 -3.144 -7.493) 8.126 4.654 ( 0.000 -3.348 -8.985) 9.589 4.939 ( 0.000 -7.359 -7.071) 10.206 5.106 ( 0.000 -2.955 1.629) 3.374 5.420 ( 0.000 -3.434 -3.475) 4.885 5.568 ( 0.000 5.991 2.076) 6.341 5.840 ( 0.000 14.736 -16.212) 21.908 6.758 ( 0.000 2.058 5.288) 5.674 6.867 ( 0.000 -0.407 5.891) 5.905 7.358 ( 0.000 -19.497 26.108) 32.585 7.773 ( 0.000 -19.165 2.522) 19.330 9.627 ( 0.000 -5.476 0.593) 5.508 9.739 ( 0.000 -9.736 5.908) 11.388 9.979 ( 0.000 -2.052 -6.408) 6.729 10.723 ( 0.000 -21.693 3.622) 21.994 12.345 ( 0.000 -16.231 -0.731) 16.248 12.452 ( 0.000 -32.572 -0.778) 32.581 12.465 ( 0.000 -20.975 2.954) 21.182 12.816 ( 0.000 -12.863 -2.860) 13.177 13.511 ( 0.000 26.260 6.395) 27.027 15.005 ( 0.000 17.280 -4.015) 17.740 15.043 ( 0.000 0.601 1.042) 1.203 15.511 ( 0.000 2.820 -23.946) 24.111 ======================= Grid point 136 (47/140) ======================= q-point: ( 0.12 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 4.402 15.184 5.177) 16.635 0.828 ( 6.721 10.770 15.320) 19.897 1.357 ( 3.543 10.323 -0.602) 10.930 1.584 ( 2.637 10.355 -5.267) 11.913 1.718 ( 0.811 8.297 3.816) 9.169 2.054 ( -12.745 4.677 8.892) 16.229 2.663 ( -6.893 9.178 1.842) 11.625 2.739 ( -2.757 16.831 3.821) 17.478 3.151 ( -9.203 1.823 -1.092) 9.445 3.563 ( -0.671 8.657 -2.925) 9.162 3.647 ( -0.307 -8.082 -2.218) 8.387 3.829 ( 5.918 6.339 -2.055) 8.912 3.996 ( 4.868 7.816 -7.323) 11.765 4.576 ( -1.639 -3.545 -7.199) 8.191 4.709 ( 3.874 -7.062 -7.292) 10.865 4.928 ( -1.681 -6.603 -7.333) 10.010 5.051 ( -5.114 -5.764 0.994) 7.769 5.309 ( -9.969 -0.672 -0.649) 10.013 5.505 ( -3.975 1.854 -0.739) 4.448 5.782 ( -9.923 15.015 -13.857) 22.714 6.531 ( -6.530 4.567 11.829) 14.263 7.008 ( 2.380 1.346 6.996) 7.511 7.404 ( 5.465 -20.611 15.149) 26.156 7.802 ( 2.295 -20.770 5.483) 21.603 9.669 ( 1.711 -20.779 4.218) 21.272 9.806 ( 5.582 -2.805 -2.850) 6.867 10.049 ( 7.597 -2.599 -3.538) 8.774 10.707 ( -1.554 -20.804 2.728) 21.040 12.337 ( 0.172 -19.713 -1.207) 19.751 12.457 ( 0.745 -18.347 2.219) 18.495 12.511 ( 2.886 -28.303 1.617) 28.495 12.797 ( -1.714 -13.099 -1.552) 13.302 13.532 ( 2.247 25.449 4.119) 25.878 14.728 ( -20.069 15.670 -5.287) 26.005 15.083 ( 5.524 13.448 -0.656) 14.553 15.705 ( 11.165 -4.469 -16.501) 20.419 ======================= Grid point 137 (48/140) ======================= q-point: ( 0.25 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 8.084 11.964 4.847) 15.231 0.996 ( 9.160 7.023 14.091) 18.215 1.433 ( 2.976 10.246 -0.278) 10.673 1.568 ( -4.434 -0.083 -2.468) 5.076 1.732 ( -1.673 6.883 11.173) 13.229 1.866 ( -1.900 12.202 1.434) 12.432 2.511 ( -6.831 4.640 1.950) 8.485 2.671 ( -5.439 14.831 0.293) 15.800 2.975 ( -4.748 8.416 1.946) 9.857 3.547 ( -2.123 6.314 -6.403) 9.240 3.678 ( 3.630 1.369 0.293) 3.891 3.960 ( 6.693 3.802 -3.548) 8.476 4.054 ( 0.034 4.393 -5.780) 7.260 4.534 ( -2.910 -4.450 -5.576) 7.705 4.743 ( -1.634 -9.512 -4.203) 10.526 4.815 ( -8.824 -7.886 -4.091) 12.521 4.945 ( -5.783 -6.323 -4.194) 9.540 5.144 ( -3.520 -3.010 2.268) 5.157 5.392 ( -10.949 2.050 -6.021) 12.663 5.490 ( -11.598 7.528 -4.151) 14.436 6.560 ( 6.453 5.030 8.175) 11.566 6.993 ( -2.277 -0.926 12.989) 13.220 7.542 ( 7.259 -17.658 2.103) 19.207 7.846 ( 1.710 -21.945 7.499) 23.254 9.697 ( 1.605 -24.016 5.806) 24.760 9.882 ( 1.875 -8.189 -5.924) 10.280 10.245 ( 9.795 -7.112 -2.364) 12.333 10.662 ( -2.867 -18.259 0.709) 18.497 12.372 ( 3.311 -20.280 0.159) 20.549 12.474 ( 0.771 -16.896 3.062) 17.188 12.551 ( 1.094 -20.407 0.641) 20.446 12.754 ( -2.543 -13.748 1.640) 14.077 13.606 ( 5.048 23.023 0.028) 23.570 14.359 ( -16.041 22.718 -4.201) 28.126 15.243 ( 10.103 11.261 -0.676) 15.144 15.849 ( 3.000 -5.004 -10.471) 11.986 ======================= Grid point 138 (49/140) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 7.568 7.028 7.460) 12.741 1.152 ( 5.243 4.617 11.774) 13.690 1.433 ( -1.375 0.978 2.100) 2.694 1.485 ( -3.357 2.584 11.092) 11.874 1.728 ( 2.955 9.784 -0.092) 10.221 1.872 ( -0.738 10.691 -0.288) 10.720 2.413 ( -2.706 4.259 0.181) 5.049 2.528 ( -7.281 10.400 -0.973) 12.733 3.018 ( 8.043 12.629 -0.182) 14.974 3.452 ( -7.875 6.668 -5.745) 11.810 3.777 ( 5.785 0.760 0.741) 5.882 3.995 ( -4.437 3.740 -3.512) 6.783 4.101 ( 7.024 1.368 -3.558) 7.992 4.422 ( -8.056 -4.200 -1.895) 9.281 4.638 ( -5.897 -2.570 -4.276) 7.724 4.680 ( -6.208 -6.564 -2.904) 9.489 4.851 ( -1.110 -8.544 -3.254) 9.210 5.067 ( -9.624 1.511 -2.394) 10.032 5.207 ( 1.031 -7.312 -5.413) 9.156 5.367 ( -4.578 -3.447 -3.134) 6.532 6.711 ( 7.662 2.299 8.287) 11.518 6.937 ( -3.414 -1.801 13.396) 13.941 7.682 ( 6.534 -16.805 -1.206) 18.071 7.854 ( -1.201 -20.679 4.774) 21.257 9.745 ( 3.285 -23.460 4.858) 24.182 9.884 ( -1.715 -14.883 -2.152) 15.135 10.405 ( 6.311 -10.212 -2.212) 12.206 10.596 ( -3.721 -14.733 -1.125) 15.237 12.451 ( 3.628 -19.262 2.297) 19.734 12.485 ( 0.319 -16.012 2.909) 16.277 12.568 ( 1.299 -14.160 -0.897) 14.248 12.696 ( -3.212 -14.278 3.418) 15.029 13.728 ( 6.965 21.421 -2.207) 22.633 14.085 ( -11.560 23.381 -3.278) 26.288 15.469 ( 11.775 7.328 -1.554) 13.956 15.833 ( -4.325 -1.572 -6.351) 7.843 ======================= Grid point 139 (50/140) ======================= q-point: (-0.50 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -1.471 3.069 11.372) 11.870 1.189 ( 1.471 3.069 11.372) 11.870 1.435 ( -1.280 1.647 6.063) 6.412 1.435 ( 1.280 1.647 6.063) 6.412 1.814 ( -4.514 11.274 -0.180) 12.145 1.814 ( 4.514 11.274 -0.180) 12.145 2.417 ( -3.244 6.886 -1.305) 7.723 2.417 ( 3.244 6.886 -1.305) 7.723 3.238 ( -12.328 9.686 -3.412) 16.044 3.238 ( 12.328 9.686 -3.412) 16.044 3.894 ( -5.536 0.062 -0.408) 5.552 3.894 ( 5.536 0.062 -0.408) 5.552 4.254 ( -8.186 -0.884 -2.931) 8.740 4.254 ( 8.186 -0.884 -2.931) 8.740 4.584 ( -1.626 -0.869 -2.451) 3.067 4.584 ( 1.626 -0.869 -2.451) 3.067 4.905 ( -5.665 -7.206 -4.541) 10.230 4.905 ( 5.665 -7.206 -4.541) 10.230 5.278 ( -4.341 -6.631 -3.785) 8.783 5.278 ( 4.341 -6.631 -3.785) 8.783 6.847 ( -5.675 -0.517 11.047) 12.431 6.847 ( 5.675 -0.517 11.047) 12.431 7.795 ( -4.542 -18.338 0.667) 18.904 7.795 ( 4.542 -18.338 0.667) 18.904 9.822 ( -4.009 -20.639 2.171) 21.136 9.822 ( 4.009 -20.639 2.171) 21.136 10.512 ( -4.657 -11.886 -1.967) 12.916 10.512 ( 4.657 -11.886 -1.967) 12.916 12.487 ( -0.300 -16.112 2.239) 16.269 12.487 ( 0.300 -16.112 2.239) 16.269 12.624 ( -3.812 -14.340 1.823) 14.949 12.624 ( 3.812 -14.340 1.823) 14.949 13.884 ( -8.748 22.022 -2.855) 23.867 13.884 ( 8.748 22.022 -2.855) 23.867 15.689 ( -9.599 2.816 -3.483) 10.593 15.689 ( 9.599 2.816 -3.483) 10.593 ======================= Grid point 144 (51/140) ======================= q-point: ( 0.00 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 0.000 14.304 13.363) 19.575 1.140 ( 0.000 18.897 -0.208) 18.898 1.512 ( 0.000 9.262 1.430) 9.372 1.593 ( 0.000 0.132 -4.045) 4.047 2.009 ( 0.000 9.422 6.300) 11.334 2.384 ( 0.000 16.285 -5.818) 17.293 2.949 ( 0.000 7.337 8.689) 11.372 3.046 ( 0.000 5.960 -5.547) 8.142 3.216 ( 0.000 -3.278 -7.425) 8.117 3.387 ( 0.000 -6.440 5.324) 8.356 3.626 ( 0.000 0.780 7.567) 7.607 3.960 ( 0.000 12.868 -2.926) 13.197 4.321 ( 0.000 19.399 -8.770) 21.289 4.501 ( 0.000 -5.650 -12.429) 13.653 4.571 ( 0.000 -3.650 -4.851) 6.071 4.777 ( 0.000 -7.146 -0.963) 7.211 5.034 ( 0.000 -4.611 2.040) 5.042 5.326 ( 0.000 -5.278 -1.385) 5.457 5.671 ( 0.000 2.759 3.233) 4.250 6.071 ( 0.000 7.248 -14.507) 16.217 6.787 ( 0.000 0.477 0.830) 0.957 6.816 ( 0.000 -5.498 11.344) 12.606 7.080 ( 0.000 -6.493 14.734) 16.102 7.398 ( 0.000 -14.969 6.132) 16.176 9.204 ( 0.000 -21.521 6.098) 22.368 9.919 ( 0.000 12.760 -2.892) 13.084 9.929 ( 0.000 -2.853 -4.634) 5.442 10.228 ( 0.000 -26.273 1.142) 26.298 11.797 ( 0.000 -30.158 2.148) 30.234 11.853 ( 0.000 -30.021 0.854) 30.033 12.056 ( 0.000 -18.749 2.752) 18.950 12.509 ( 0.000 -16.790 -3.264) 17.104 14.019 ( 0.000 22.533 5.128) 23.109 15.069 ( 0.000 1.677 1.855) 2.500 15.250 ( 0.000 7.307 -2.831) 7.836 15.493 ( 0.000 -3.469 -14.865) 15.264 ======================= Grid point 145 (52/140) ======================= q-point: ( 0.12 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 4.024 13.415 12.295) 18.637 1.175 ( 3.479 18.798 0.291) 19.120 1.565 ( 0.197 5.231 -1.494) 5.444 1.591 ( 4.523 5.269 -1.596) 7.125 1.980 ( -3.605 7.407 8.575) 11.891 2.294 ( -7.629 16.239 -5.253) 18.695 2.752 ( -11.825 1.255 2.320) 12.116 3.060 ( -3.634 9.813 -1.555) 10.580 3.242 ( -0.397 9.146 1.461) 9.271 3.423 ( 5.521 -10.191 0.883) 11.624 3.672 ( 3.631 0.624 2.585) 4.500 3.980 ( 1.865 10.544 -2.742) 11.053 4.305 ( -1.683 16.859 -8.496) 18.954 4.493 ( -0.868 -4.316 -11.769) 12.565 4.568 ( -0.568 -5.117 -4.326) 6.725 4.765 ( -1.278 -7.856 -2.417) 8.318 4.934 ( -9.854 -5.799 2.534) 11.711 5.250 ( -6.893 -4.463 0.384) 8.221 5.549 ( -9.260 1.135 1.377) 9.431 5.985 ( -12.029 3.963 -11.071) 16.821 6.601 ( -4.157 1.700 7.157) 8.449 7.026 ( -4.092 -3.920 13.190) 14.356 7.066 ( 12.099 -6.871 3.654) 14.386 7.410 ( 1.182 -14.963 6.666) 16.423 9.211 ( 0.763 -21.298 6.308) 22.226 9.848 ( -3.243 1.318 -4.907) 6.028 10.044 ( 6.538 3.658 -2.615) 7.935 10.229 ( 0.204 -25.452 0.702) 25.462 11.804 ( 1.398 -28.310 0.555) 28.350 11.900 ( 3.534 -30.650 3.639) 31.067 12.093 ( 3.681 -18.019 2.133) 18.515 12.491 ( -1.718 -16.659 -2.733) 16.969 14.033 ( 1.496 22.390 4.251) 22.839 14.932 ( -10.735 6.308 -1.145) 12.504 15.293 ( 4.082 6.505 -2.357) 8.033 15.601 ( 7.832 -5.698 -11.176) 14.789 ======================= Grid point 146 (53/140) ======================= q-point: ( 0.25 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 4.060 9.937 10.894) 15.294 1.279 ( 6.687 18.097 1.375) 19.342 1.521 ( -2.391 3.204 -2.275) 4.600 1.727 ( 1.758 11.402 1.896) 11.691 1.865 ( -2.431 7.799 10.010) 12.920 2.151 ( -5.641 11.396 -3.459) 13.178 2.554 ( -7.321 -0.033 0.924) 7.379 2.939 ( -7.616 12.355 -1.282) 14.571 3.218 ( -0.235 13.329 3.087) 13.684 3.537 ( 3.490 -6.973 -1.692) 7.980 3.746 ( 3.780 3.552 -2.805) 5.897 4.026 ( 2.290 3.751 -2.762) 5.190 4.235 ( -6.067 9.200 -6.674) 12.884 4.462 ( -2.821 -1.949 -9.343) 9.952 4.540 ( -1.936 -6.582 -3.392) 7.653 4.626 ( -12.722 -8.982 -1.041) 15.607 4.792 ( -1.101 -8.096 -2.051) 8.424 5.099 ( -6.793 -2.070 4.509) 8.412 5.365 ( -9.204 -2.770 -2.507) 9.933 5.614 ( -21.393 1.575 -1.574) 21.508 6.612 ( 3.262 -1.133 3.453) 4.883 6.948 ( -3.355 -3.068 11.766) 12.614 7.279 ( 8.925 -6.302 0.858) 10.959 7.445 ( 2.166 -14.520 5.250) 15.591 9.241 ( 2.515 -20.421 6.753) 21.655 9.770 ( -5.082 -4.258 -3.373) 7.439 10.157 ( 4.261 -2.401 -2.299) 5.404 10.238 ( 0.724 -22.375 -0.228) 22.388 11.861 ( 4.097 -27.016 1.484) 27.366 11.972 ( 3.456 -27.889 4.431) 28.450 12.185 ( 4.811 -17.043 1.043) 17.740 12.446 ( -2.608 -16.399 -1.547) 16.677 14.083 ( 3.531 21.745 2.349) 22.155 14.705 ( -11.234 12.196 -2.127) 16.717 15.408 ( 7.128 4.545 -2.145) 8.722 15.733 ( 4.598 -6.324 -7.811) 11.052 ======================= Grid point 147 (54/140) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 2.555 5.065 11.813) 13.104 1.403 ( 1.977 17.122 3.785) 17.647 1.496 ( 0.552 7.143 2.535) 7.600 1.589 ( -5.724 7.737 8.184) 12.633 1.982 ( 5.617 12.186 -1.138) 13.466 2.078 ( -1.203 8.929 1.145) 9.082 2.472 ( -0.175 1.736 -0.933) 1.979 2.768 ( -9.411 12.813 -1.391) 15.958 3.261 ( 4.506 9.586 -1.622) 10.716 3.518 ( -5.100 -1.887 -3.739) 6.599 3.829 ( 4.210 3.977 -2.554) 6.330 4.008 ( -5.881 -3.143 -3.917) 7.733 4.126 ( -0.770 -0.723 -0.805) 1.328 4.314 ( -9.783 -6.091 -3.006) 11.910 4.499 ( -1.160 -6.492 -5.629) 8.671 4.524 ( 0.283 -3.544 -5.146) 6.255 4.772 ( -0.688 -2.364 -1.245) 2.759 5.026 ( -1.899 -8.336 1.770) 8.731 5.133 ( -12.449 2.118 -0.172) 12.629 5.281 ( -9.917 -4.249 1.188) 10.854 6.696 ( 4.852 -4.504 3.641) 7.555 6.882 ( -3.645 -3.379 9.414) 10.645 7.420 ( 5.102 -7.332 -0.585) 8.952 7.484 ( 1.332 -12.858 1.939) 13.072 9.321 ( 5.548 -18.436 6.537) 20.332 9.635 ( -8.181 -10.143 0.499) 13.040 10.217 ( 2.113 -9.765 -2.006) 10.191 10.253 ( 0.483 -17.232 -0.885) 17.261 11.954 ( 4.672 -25.848 2.936) 26.431 12.027 ( 1.607 -25.316 3.843) 25.657 12.269 ( 3.499 -15.725 -0.122) 16.110 12.391 ( -2.857 -16.007 -0.544) 16.269 14.176 ( 5.793 20.497 0.598) 21.308 14.493 ( -9.828 16.223 -1.626) 19.037 15.563 ( 7.917 1.647 -2.528) 8.472 15.772 ( -0.860 -4.525 -5.429) 7.120 ======================= Grid point 148 (55/140) ======================= q-point: (-0.50 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -6.329 7.251 12.588) 15.846 1.302 ( 6.329 7.251 12.588) 15.846 1.551 ( -1.652 10.286 2.249) 10.658 1.551 ( 1.652 10.286 2.249) 10.658 2.049 ( -2.890 10.143 0.182) 10.548 2.049 ( 2.890 10.143 0.182) 10.548 2.573 ( -9.093 8.423 -1.786) 12.523 2.573 ( 9.093 8.423 -1.786) 12.523 3.383 ( -7.129 3.001 -4.437) 8.918 3.383 ( 7.129 3.001 -4.437) 8.918 3.906 ( -3.770 1.353 -1.334) 4.222 3.906 ( 3.770 1.353 -1.334) 4.222 4.163 ( -4.449 -8.606 -1.864) 9.865 4.163 ( 4.449 -8.606 -1.864) 9.865 4.511 ( -1.575 -2.458 -6.416) 7.049 4.511 ( 1.575 -2.458 -6.416) 7.049 4.842 ( -8.616 -2.483 1.258) 9.054 4.842 ( 8.616 -2.483 1.258) 9.054 5.134 ( -5.586 -4.919 0.590) 7.467 5.134 ( 5.586 -4.919 0.590) 7.467 6.796 ( -4.845 -4.752 6.248) 9.225 6.796 ( 4.845 -4.752 6.248) 9.225 7.485 ( -1.466 -10.030 -0.349) 10.143 7.485 ( 1.466 -10.030 -0.349) 10.143 9.463 ( -8.352 -15.048 4.442) 17.774 9.463 ( 8.352 -15.048 4.442) 17.774 10.248 ( -1.001 -13.808 -1.486) 13.923 10.248 ( 1.001 -13.808 -1.486) 13.923 12.025 ( -1.936 -24.930 3.493) 25.248 12.025 ( 1.936 -24.930 3.493) 25.248 12.332 ( -2.982 -15.411 -0.424) 15.703 12.332 ( 2.982 -15.411 -0.424) 15.703 14.314 ( -7.931 18.756 -0.668) 20.375 14.314 ( 7.931 18.756 -0.668) 20.375 15.704 ( -5.609 -1.599 -3.656) 6.884 15.704 ( 5.609 -1.599 -3.656) 6.884 ======================= Grid point 153 (56/140) ======================= q-point: ( 0.00 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 0.000 11.776 9.346) 15.034 1.498 ( 0.000 13.279 -2.877) 13.587 1.663 ( 0.000 6.443 -1.774) 6.682 1.681 ( 0.000 8.777 4.541) 9.882 2.146 ( 0.000 6.530 5.434) 8.495 2.691 ( 0.000 11.841 -11.205) 16.302 2.870 ( 0.000 -13.160 -5.218) 14.156 3.097 ( 0.000 5.579 8.485) 10.155 3.131 ( 0.000 -5.757 -6.109) 8.394 3.515 ( 0.000 10.763 8.458) 13.689 3.691 ( 0.000 6.479 6.257) 9.008 4.219 ( 0.000 11.127 -5.569) 12.442 4.406 ( 0.000 -3.107 -12.803) 13.175 4.453 ( 0.000 -2.453 -2.434) 3.455 4.663 ( 0.000 -2.990 1.889) 3.537 4.730 ( 0.000 14.306 -6.095) 15.550 4.916 ( 0.000 -6.662 4.761) 8.189 5.224 ( 0.000 -3.581 0.036) 3.581 5.645 ( 0.000 -5.097 3.505) 6.186 6.059 ( 0.000 -9.990 -8.746) 13.278 6.753 ( 0.000 3.189 8.654) 9.223 6.795 ( 0.000 1.447 -3.621) 3.899 7.053 ( 0.000 1.583 10.579) 10.697 7.216 ( 0.000 -3.267 10.235) 10.744 8.791 ( 0.000 -18.744 4.649) 19.312 9.639 ( 0.000 -30.118 0.821) 30.130 9.877 ( 0.000 -2.899 -3.011) 4.179 10.192 ( 0.000 13.121 -5.864) 14.372 11.218 ( 0.000 -29.995 1.605) 30.038 11.251 ( 0.000 -22.160 1.268) 22.196 11.674 ( 0.000 -18.054 3.761) 18.442 12.141 ( 0.000 -18.656 -2.735) 18.855 14.427 ( 0.000 17.198 3.468) 17.544 15.103 ( 0.000 1.539 2.093) 2.598 15.318 ( 0.000 -0.750 -3.736) 3.810 15.404 ( 0.000 -4.295 -7.862) 8.959 ======================= Grid point 154 (57/140) ======================= q-point: ( 0.12 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 1.862 10.879 8.415) 13.879 1.540 ( 3.689 15.076 -2.157) 15.670 1.649 ( -0.441 6.716 -1.250) 6.846 1.762 ( 7.729 7.707 3.422) 11.438 2.117 ( -3.102 7.379 6.039) 10.026 2.544 ( -11.343 7.704 -7.416) 15.589 2.719 ( -11.977 -4.645 -0.936) 12.880 3.088 ( 4.743 -2.924 -5.349) 7.723 3.341 ( 7.867 1.086 2.371) 8.288 3.501 ( -0.439 11.203 6.216) 12.819 3.675 ( -0.741 2.808 5.196) 5.952 4.197 ( -2.271 9.123 -4.087) 10.251 4.366 ( -1.869 -3.625 -11.623) 12.318 4.509 ( 3.383 0.511 -4.685) 5.801 4.629 ( -3.854 -2.110 1.160) 4.545 4.663 ( -6.945 7.488 -3.879) 10.925 4.848 ( -7.566 -0.221 1.787) 7.777 5.139 ( -6.472 -5.736 1.893) 8.853 5.519 ( -10.471 -4.013 2.866) 11.574 5.911 ( -14.581 -10.883 -4.900) 18.843 6.621 ( -5.379 1.926 0.132) 5.715 6.924 ( 3.231 0.482 5.194) 6.136 7.088 ( 4.885 2.117 8.191) 9.769 7.239 ( 2.496 -2.386 7.774) 8.507 8.800 ( 1.062 -18.758 5.229) 19.502 9.659 ( 2.068 -29.247 0.771) 29.330 9.825 ( -5.000 -2.894 -2.741) 6.394 10.195 ( -0.588 8.674 -5.041) 10.049 11.230 ( 2.263 -27.490 1.604) 27.630 11.325 ( 5.976 -22.661 1.876) 23.510 11.719 ( 4.274 -17.911 3.180) 18.687 12.125 ( -1.482 -18.584 -2.473) 18.807 14.438 ( 1.217 17.102 3.086) 17.421 15.029 ( -5.936 3.615 0.290) 6.956 15.351 ( 3.023 -0.668 -2.686) 4.099 15.477 ( 5.887 -6.011 -6.740) 10.780 ======================= Grid point 155 (58/140) ======================= q-point: ( 0.25 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -0.878 8.047 7.550) 11.069 1.632 ( 5.161 14.700 -0.323) 15.583 1.668 ( 2.685 9.777 -0.558) 10.154 1.954 ( 4.116 10.683 1.544) 11.552 2.031 ( 0.453 7.995 7.328) 10.855 2.315 ( -9.639 5.427 -2.628) 11.370 2.529 ( -6.107 -1.908 -1.697) 6.620 3.142 ( -1.289 4.025 -6.354) 7.632 3.361 ( -2.627 0.166 4.414) 5.140 3.513 ( -0.402 8.398 3.729) 9.197 3.718 ( 4.644 -4.926 -0.367) 6.780 4.130 ( -4.176 6.185 -2.935) 8.019 4.284 ( -10.562 -1.575 -4.594) 11.625 4.467 ( -6.152 1.729 -6.876) 9.387 4.495 ( -10.615 -2.770 0.340) 10.976 4.569 ( 1.713 2.108 -6.931) 7.445 4.681 ( -5.757 1.573 -0.666) 6.005 5.026 ( -5.155 -5.518 4.604) 8.844 5.309 ( -9.242 -1.973 1.090) 9.513 5.535 ( -20.408 -8.530 2.658) 22.278 6.558 ( -0.854 -1.336 -2.156) 2.676 6.911 ( -3.204 0.001 6.464) 7.215 7.202 ( 5.119 -3.139 5.158) 7.916 7.323 ( 5.010 1.168 2.315) 5.641 8.847 ( 3.996 -17.982 6.877) 19.662 9.680 ( -9.301 -4.331 -0.617) 10.279 9.723 ( 4.058 -26.936 0.488) 27.244 10.146 ( -4.136 -0.745 -2.923) 5.119 11.318 ( 6.271 -24.121 2.162) 25.017 11.455 ( 6.192 -20.986 1.909) 21.964 11.825 ( 5.666 -17.586 1.776) 18.562 12.087 ( -2.252 -18.357 -1.952) 18.598 14.477 ( 2.678 16.662 2.215) 17.020 14.899 ( -6.703 7.392 -0.480) 9.990 15.433 ( 4.962 -1.846 -2.343) 5.789 15.591 ( 4.719 -7.388 -5.306) 10.247 ======================= Grid point 156 (59/140) ======================= q-point: ( 0.38 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 2.932 7.780 8.823) 12.123 1.683 ( -4.557 10.265 3.673) 11.816 1.754 ( 4.928 12.840 0.278) 13.756 1.817 ( -4.293 15.577 4.646) 16.812 2.162 ( 0.252 5.935 -1.964) 6.257 2.258 ( 3.696 7.664 3.228) 9.100 2.495 ( 5.127 0.481 -2.921) 5.920 3.011 ( -10.974 9.120 -2.212) 14.440 3.323 ( -0.517 -3.500 -2.099) 4.113 3.475 ( -3.497 2.482 1.641) 4.592 3.793 ( 2.926 -8.058 -3.971) 9.448 4.039 ( -4.343 3.489 -1.353) 5.733 4.074 ( -6.104 2.798 0.606) 6.742 4.193 ( -15.387 -5.432 -4.870) 17.029 4.459 ( 0.959 1.162 -6.315) 6.492 4.562 ( -2.118 5.211 -3.924) 6.858 4.652 ( 2.026 -8.040 -1.220) 8.380 4.899 ( -8.131 -5.708 4.565) 10.933 5.160 ( -5.590 1.362 2.297) 6.195 5.216 ( -9.051 -2.119 5.757) 10.934 6.588 ( 3.653 -3.543 -1.901) 5.433 6.817 ( -5.851 -2.091 3.899) 7.335 7.296 ( 4.351 -4.535 1.561) 6.476 7.390 ( 1.105 -0.160 -0.338) 1.167 8.972 ( 8.652 -15.347 8.232) 19.446 9.450 ( -12.995 -7.737 3.353) 15.491 9.823 ( 5.590 -22.610 0.271) 23.292 10.048 ( -5.286 -9.614 -1.058) 11.022 11.454 ( 6.427 -21.274 2.224) 22.335 11.547 ( 2.599 -19.903 2.035) 20.175 11.926 ( 4.160 -17.242 0.135) 17.738 12.040 ( -2.306 -17.910 -1.494) 18.119 14.546 ( 4.238 15.605 1.293) 16.222 14.767 ( -6.425 10.962 -0.193) 12.708 15.539 ( 5.194 -3.826 -2.529) 6.929 15.649 ( 0.853 -7.244 -4.156) 8.395 ======================= Grid point 157 (60/140) ======================= q-point: (-0.50 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -10.558 10.430 8.709) 17.208 1.482 ( 10.558 10.430 8.709) 17.208 1.813 ( -0.703 13.462 1.362) 13.549 1.813 ( 0.703 13.462 1.362) 13.549 2.211 ( -4.985 5.804 -0.390) 7.661 2.211 ( 4.985 5.804 -0.390) 7.661 2.740 ( -15.080 6.344 -1.537) 16.433 2.740 ( 15.080 6.344 -1.537) 16.433 3.374 ( -5.400 -0.927 -2.452) 6.003 3.374 ( 5.400 -0.927 -2.452) 6.003 3.900 ( -8.860 -5.194 -5.470) 11.636 3.900 ( 8.860 -5.194 -5.470) 11.636 4.028 ( -2.066 -0.481 0.715) 2.239 4.028 ( 2.066 -0.481 0.715) 2.239 4.502 ( -3.273 1.418 -3.016) 4.671 4.502 ( 3.273 1.418 -3.016) 4.671 4.739 ( -6.530 -6.281 1.402) 9.169 4.739 ( 6.530 -6.281 1.402) 9.169 5.122 ( -1.633 2.114 3.979) 4.792 5.122 ( 1.633 2.114 3.979) 4.792 6.692 ( -6.231 -3.712 0.428) 7.266 6.692 ( 6.231 -3.712 0.428) 7.266 7.370 ( -2.706 -3.064 -0.511) 4.120 7.370 ( 2.706 -3.064 -0.511) 4.120 9.188 ( -12.485 -11.613 7.093) 18.467 9.188 ( 12.485 -11.613 7.093) 18.467 9.938 ( -5.687 -16.756 -0.173) 17.695 9.938 ( 5.687 -16.756 -0.173) 17.695 11.548 ( -2.546 -19.992 2.187) 20.272 11.548 ( 2.546 -19.992 2.187) 20.272 11.992 ( -2.635 -17.359 -0.978) 17.586 11.992 ( 2.635 -17.359 -0.978) 17.586 14.645 ( -5.569 13.737 0.479) 14.831 14.645 ( 5.569 13.737 0.479) 14.831 15.625 ( -3.049 -5.867 -3.179) 7.336 15.625 ( 3.049 -5.867 -3.179) 7.336 ======================= Grid point 162 (61/140) ======================= q-point: ( 0.00 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 0.000 5.952 7.326) 9.439 1.572 ( 0.000 -2.109 -0.585) 2.189 1.833 ( 0.000 10.078 -1.442) 10.181 1.983 ( 0.000 17.734 3.008) 17.987 2.305 ( 0.000 8.808 3.416) 9.447 2.630 ( 0.000 -10.803 -2.103) 11.005 2.869 ( 0.000 2.704 -4.715) 5.435 2.986 ( 0.000 -8.116 -3.685) 8.913 3.194 ( 0.000 8.731 0.566) 8.749 3.703 ( 0.000 7.306 8.079) 10.892 3.842 ( 0.000 5.538 3.499) 6.550 4.290 ( 0.000 -9.321 -14.594) 17.316 4.429 ( 0.000 9.617 -7.257) 12.048 4.453 ( 0.000 3.416 2.953) 4.516 4.705 ( 0.000 4.694 5.239) 7.034 4.793 ( 0.000 -2.558 8.040) 8.437 4.884 ( 0.000 -0.006 -3.112) 3.112 5.244 ( 0.000 5.325 -3.173) 6.199 5.519 ( 0.000 -5.381 1.939) 5.720 5.732 ( 0.000 -19.012 -1.218) 19.051 6.875 ( 0.000 6.245 -2.585) 6.759 6.921 ( 0.000 10.843 2.296) 11.084 7.098 ( 0.000 2.359 10.443) 10.706 7.204 ( 0.000 0.890 9.718) 9.759 8.439 ( 0.000 -15.091 4.162) 15.654 8.987 ( 0.000 -32.272 1.837) 32.324 9.842 ( 0.000 -0.123 -1.981) 1.985 10.361 ( 0.000 -3.169 -7.407) 8.056 10.749 ( 0.000 -8.918 -1.690) 9.077 10.912 ( 0.000 -10.728 -1.632) 10.852 11.344 ( 0.000 -13.007 6.756) 14.657 11.761 ( 0.000 -18.006 -1.110) 18.040 14.732 ( 0.000 12.723 1.594) 12.822 15.132 ( 0.000 1.400 1.633) 2.151 15.238 ( 0.000 -5.546 -5.501) 7.812 15.329 ( 0.000 -3.818 -1.552) 4.121 ======================= Grid point 163 (62/140) ======================= q-point: ( 0.12 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.771 5.416 6.185) 8.257 1.664 ( 7.891 -1.006 -0.417) 7.966 1.835 ( 0.645 10.336 -2.122) 10.571 1.991 ( 1.477 14.160 4.599) 14.961 2.304 ( -0.357 10.657 2.826) 11.032 2.570 ( -4.954 -7.712 -2.198) 9.426 2.642 ( -13.835 0.297 -0.777) 13.860 3.114 ( 5.679 2.538 -7.893) 10.050 3.287 ( 6.628 -0.991 1.743) 6.924 3.684 ( -1.728 7.117 7.351) 10.377 3.796 ( -4.378 5.353 3.725) 7.855 4.265 ( -2.110 -6.908 -12.594) 14.519 4.387 ( -1.731 8.569 -4.696) 9.923 4.508 ( 2.203 1.885 0.079) 2.900 4.663 ( -6.677 0.615 2.804) 7.268 4.716 ( -5.837 5.143 5.306) 9.417 4.867 ( -1.648 -4.147 0.051) 4.463 5.115 ( -11.542 4.739 -3.339) 12.916 5.429 ( -7.270 -3.441 2.179) 8.333 5.606 ( -11.822 -16.638 0.740) 20.424 6.725 ( -7.364 8.168 -3.236) 11.463 7.007 ( 0.459 6.051 4.337) 7.459 7.119 ( 1.676 0.790 8.994) 9.183 7.251 ( 5.162 1.961 5.509) 7.800 8.451 ( 1.540 -14.599 5.137) 15.553 9.025 ( 3.829 -31.322 2.270) 31.637 9.786 ( -5.590 -0.330 -1.260) 5.740 10.276 ( -8.260 -5.253 -5.477) 11.217 10.814 ( 6.201 -7.877 -1.752) 10.177 10.986 ( 6.614 -10.625 -1.473) 12.602 11.387 ( 4.081 -13.500 5.559) 15.160 11.744 ( -1.515 -18.124 -1.067) 18.219 14.742 ( 1.069 12.712 1.470) 12.841 15.092 ( -2.947 2.811 0.326) 4.086 15.277 ( 2.957 -5.710 -3.524) 7.332 15.366 ( 3.347 -5.072 -2.092) 6.427 ======================= Grid point 164 (63/140) ======================= q-point: ( 0.25 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( -0.395 7.200 6.123) 9.460 1.814 ( 6.011 3.616 0.192) 7.018 1.876 ( 2.792 9.174 -2.140) 9.826 2.095 ( 9.969 4.537 4.805) 11.960 2.279 ( -2.725 15.240 1.935) 15.602 2.374 ( -10.577 -0.171 1.074) 10.633 2.494 ( -3.162 -1.217 -2.293) 4.091 3.185 ( 0.588 1.314 -7.573) 7.708 3.360 ( 0.193 -0.067 2.416) 2.425 3.644 ( -2.949 4.955 3.954) 6.991 3.700 ( -3.319 3.771 4.055) 6.456 4.222 ( -2.575 -3.046 -9.134) 9.967 4.267 ( -13.985 2.654 -2.187) 14.402 4.479 ( -3.075 0.138 -3.298) 4.512 4.511 ( -3.129 5.180 6.583) 8.942 4.604 ( -8.794 3.260 -4.697) 10.489 4.772 ( -8.009 -0.530 -6.001) 10.022 4.905 ( -5.923 -1.617 4.590) 7.666 5.299 ( -5.070 0.260 2.766) 5.782 5.321 ( -14.173 -10.330 6.044) 18.550 6.617 ( -3.112 7.226 -5.074) 9.362 6.950 ( -5.170 3.504 4.717) 7.827 7.157 ( 2.320 -1.828 4.657) 5.515 7.351 ( 3.036 -0.467 0.522) 3.116 8.525 ( 6.475 -12.264 7.953) 15.987 9.141 ( 7.712 -28.664 3.050) 29.840 9.616 ( -11.482 -1.297 1.404) 11.640 10.058 ( -12.455 -8.966 -1.927) 15.467 10.973 ( 8.939 -7.599 -1.282) 11.802 11.135 ( 7.238 -10.094 -0.982) 12.459 11.489 ( 5.465 -14.406 2.903) 15.679 11.707 ( -1.979 -18.098 -1.223) 18.247 14.775 ( 2.139 12.564 1.198) 12.801 15.030 ( -3.229 5.751 0.011) 6.596 15.344 ( 3.678 -6.354 -2.372) 7.716 15.439 ( 3.381 -7.254 -2.534) 8.394 ======================= Grid point 165 (64/140) ======================= q-point: ( 0.38 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 5.724 11.112 6.427) 14.055 1.880 ( -2.764 8.789 2.113) 9.453 1.941 ( 5.721 6.517 0.777) 8.707 2.141 ( -6.489 11.527 0.869) 13.257 2.260 ( 0.108 5.905 0.599) 5.936 2.370 ( 6.102 3.441 2.693) 7.505 2.458 ( 4.559 -4.010 -1.601) 6.279 3.073 ( -12.098 -4.341 -1.980) 13.005 3.373 ( 3.013 10.236 -2.207) 10.896 3.563 ( -3.804 5.734 2.512) 7.325 3.688 ( 1.258 -0.489 -0.140) 1.357 4.019 ( -6.997 -0.239 0.500) 7.019 4.074 ( -13.655 -5.317 -3.591) 15.087 4.270 ( -14.419 6.801 -8.403) 18.022 4.491 ( 2.414 -2.443 -8.635) 9.293 4.541 ( 2.463 3.327 7.719) 8.759 4.664 ( -4.067 -2.210 -6.854) 8.270 4.781 ( -7.627 1.630 7.749) 10.994 5.143 ( -2.789 -3.515 8.120) 9.277 5.216 ( -3.555 1.195 3.991) 5.477 6.607 ( 2.027 5.664 -5.027) 7.839 6.824 ( -6.936 3.023 1.177) 7.657 7.214 ( 3.318 -4.574 0.501) 5.673 7.354 ( -2.219 -4.713 -2.588) 5.817 8.717 ( 12.403 -8.539 10.276) 18.231 9.328 ( 10.713 -24.502 3.273) 26.942 9.334 ( -15.980 -3.157 5.818) 17.297 9.806 ( -12.426 -13.800 0.779) 18.586 11.143 ( 7.394 -8.160 -0.465) 11.021 11.245 ( 3.124 -9.288 -0.157) 9.801 11.585 ( 3.775 -15.337 0.236) 15.796 11.671 ( -1.599 -17.517 -1.687) 17.670 14.827 ( 3.019 11.999 0.904) 12.406 14.963 ( -3.462 8.588 0.243) 9.262 15.419 ( 3.535 -7.467 -2.108) 8.526 15.485 ( 0.956 -8.446 -2.478) 8.854 ======================= Grid point 166 (65/140) ======================= q-point: (-0.50 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( -10.859 12.503 4.907) 17.272 1.722 ( 10.859 12.503 4.907) 17.272 2.050 ( -4.394 8.781 1.386) 9.916 2.050 ( 4.394 8.781 1.386) 9.916 2.302 ( -4.762 3.590 -0.223) 5.968 2.302 ( 4.762 3.590 -0.223) 5.968 2.759 ( -17.530 -4.745 0.256) 18.163 2.759 ( 17.530 -4.745 0.256) 18.163 3.476 ( -5.668 10.808 -1.452) 12.290 3.476 ( 5.668 10.808 -1.452) 12.290 3.786 ( -9.999 -3.970 -4.290) 11.583 3.786 ( 9.999 -3.970 -4.290) 11.583 4.043 ( -7.382 0.773 -0.624) 7.448 4.043 ( 7.382 0.773 -0.624) 7.448 4.568 ( -4.144 -4.272 -6.799) 9.036 4.568 ( 4.144 -4.272 -6.799) 9.036 4.639 ( -5.547 5.510 6.713) 10.305 4.639 ( 5.547 5.510 6.713) 10.305 5.154 ( -2.477 -0.097 5.944) 6.441 5.154 ( 2.477 -0.097 5.944) 6.441 6.690 ( -5.917 3.980 -2.693) 7.623 6.690 ( 5.917 3.980 -2.693) 7.623 7.288 ( -3.866 -6.145 -2.390) 7.643 7.288 ( 3.866 -6.145 -2.390) 7.643 9.006 ( -15.954 -5.419 9.494) 19.340 9.006 ( 15.954 -5.419 9.494) 19.340 9.560 ( -12.088 -19.380 2.482) 22.976 9.560 ( 12.088 -19.380 2.482) 22.976 11.249 ( -2.740 -8.667 0.138) 9.091 11.249 ( 2.740 -8.667 0.138) 9.091 11.639 ( -1.843 -16.453 -1.461) 16.620 11.639 ( 1.843 -16.453 -1.461) 16.620 14.893 ( -3.474 10.721 0.587) 11.286 14.893 ( 3.474 10.721 0.587) 11.286 15.475 ( -1.840 -8.392 -2.236) 8.878 15.475 ( 1.840 -8.392 -2.236) 8.878 ======================= Grid point 171 (66/140) ======================= q-point: ( 0.00 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 0.000 -0.648 2.299) 2.388 1.538 ( 0.000 -0.102 4.979) 4.980 2.081 ( 0.000 13.568 -1.985) 13.712 2.294 ( 0.000 4.667 -1.968) 5.064 2.424 ( 0.000 -3.017 3.123) 4.342 2.475 ( 0.000 5.455 2.227) 5.892 2.779 ( 0.000 -6.734 2.470) 7.173 2.812 ( 0.000 -8.038 -0.715) 8.070 3.536 ( 0.000 21.481 -9.223) 23.378 3.816 ( 0.000 3.489 5.861) 6.821 3.880 ( 0.000 -1.096 4.242) 4.382 3.985 ( 0.000 -19.052 -12.055) 22.545 4.567 ( 0.000 6.132 6.026) 8.597 4.640 ( 0.000 7.008 -0.307) 7.015 4.679 ( 0.000 -0.414 1.709) 1.758 4.814 ( 0.000 -5.604 -2.665) 6.205 4.949 ( 0.000 12.423 5.503) 13.587 5.242 ( 0.000 -12.646 -2.237) 12.842 5.447 ( 0.000 -2.135 1.082) 2.394 5.457 ( 0.000 -1.083 -0.328) 1.132 7.023 ( 0.000 6.805 2.999) 7.436 7.090 ( 0.000 1.667 8.153) 8.322 7.162 ( 0.000 5.478 1.499) 5.679 7.222 ( 0.000 0.091 4.587) 4.588 8.222 ( 0.000 -3.604 4.790) 5.994 8.402 ( 0.000 -21.383 3.745) 21.709 9.896 ( 0.000 5.906 -1.762) 6.163 10.100 ( 0.000 -13.871 -2.339) 14.067 10.784 ( 0.000 2.463 -11.351) 11.615 10.796 ( 0.000 -1.446 -6.058) 6.228 11.214 ( 0.000 2.587 9.471) 9.818 11.419 ( 0.000 -14.707 2.794) 14.970 14.956 ( 0.000 9.243 -0.764) 9.275 15.116 ( 0.000 -6.535 -3.639) 7.480 15.169 ( 0.000 2.509 1.014) 2.706 15.241 ( 0.000 -4.325 0.454) 4.349 ======================= Grid point 172 (67/140) ======================= q-point: ( 0.12 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 2.813 1.998 4.016) 5.295 1.613 ( 6.485 -3.039 2.668) 7.642 2.078 ( -0.332 12.715 -3.036) 13.076 2.239 ( -3.866 5.866 0.037) 7.026 2.391 ( -2.656 -5.653 2.085) 6.585 2.459 ( -3.115 -1.615 3.184) 4.738 2.682 ( -1.980 9.124 1.543) 9.463 2.947 ( 5.736 -13.398 -0.707) 14.591 3.559 ( 2.114 20.479 -9.021) 22.478 3.795 ( -1.988 3.488 5.729) 6.996 3.840 ( -3.564 -0.573 4.157) 5.506 3.998 ( 1.209 -17.649 -11.621) 21.166 4.565 ( -2.245 6.741 1.821) 7.335 4.611 ( -2.191 6.856 -0.381) 7.207 4.642 ( -5.163 -1.605 3.795) 6.606 4.747 ( -5.081 -6.014 0.718) 7.906 4.888 ( -5.727 10.015 4.040) 12.224 5.121 ( -10.947 -9.389 -3.449) 14.828 5.361 ( -7.192 -1.005 2.148) 7.573 5.397 ( -5.297 -1.978 1.145) 5.769 6.930 ( -5.952 10.400 -1.633) 12.094 7.076 ( -2.371 -2.677 6.265) 7.214 7.162 ( -0.916 5.484 4.993) 7.472 7.260 ( 2.303 -2.327 2.669) 4.224 8.260 ( 4.130 -1.660 6.047) 7.509 8.459 ( 5.639 -20.873 4.593) 22.104 9.836 ( -6.037 5.733 -0.981) 8.383 10.032 ( -6.949 -12.988 -1.744) 14.833 10.839 ( 5.176 3.316 -10.187) 11.898 10.868 ( 6.549 -1.792 -5.893) 8.991 11.227 ( 1.521 0.228 8.555) 8.692 11.403 ( -1.359 -14.311 2.746) 14.635 14.968 ( 1.190 9.412 -0.686) 9.512 15.126 ( 0.927 -4.307 -3.207) 5.449 15.175 ( 0.642 0.923 0.877) 1.426 15.259 ( 1.584 -5.171 0.129) 5.409 ======================= Grid point 173 (68/140) ======================= q-point: ( 0.25 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 4.998 6.811 4.226) 9.446 1.777 ( 9.371 -5.939 1.694) 11.223 2.066 ( -0.744 9.126 -3.244) 9.714 2.188 ( -1.475 0.681 -0.913) 1.864 2.325 ( -1.752 0.468 5.167) 5.476 2.417 ( -0.539 -4.584 2.658) 5.326 2.652 ( -2.838 17.074 0.840) 17.328 2.993 ( -1.879 -15.219 -0.834) 15.357 3.609 ( 2.456 17.201 -7.774) 19.035 3.733 ( -4.229 2.256 3.608) 5.999 3.771 ( -2.135 3.872 4.820) 6.541 4.023 ( 0.546 -14.811 -10.244) 18.017 4.351 ( -16.329 5.328 -0.997) 17.205 4.459 ( -11.156 -3.452 -2.246) 11.891 4.593 ( -4.061 0.883 0.471) 4.183 4.632 ( -7.354 -4.087 2.483) 8.772 4.763 ( -5.242 9.260 1.637) 10.766 4.930 ( -3.648 -3.991 1.417) 5.590 5.203 ( -7.970 2.118 5.692) 10.020 5.287 ( -5.194 -2.831 2.901) 6.588 6.833 ( -3.307 12.375 -5.591) 13.976 7.011 ( -3.772 -1.342 2.184) 4.561 7.126 ( -2.337 1.585 3.074) 4.174 7.260 ( -2.523 -7.965 0.419) 8.366 8.403 ( 10.249 1.778 8.779) 13.612 8.624 ( 10.683 -19.421 6.405) 23.073 9.650 ( -12.540 5.016 1.732) 13.617 9.824 ( -13.296 -11.447 0.493) 17.551 10.969 ( 7.271 4.039 -7.145) 10.964 11.022 ( 7.932 -1.981 -4.903) 9.533 11.276 ( 3.000 -4.583 5.253) 7.590 11.375 ( -1.203 -12.886 1.912) 13.083 15.002 ( 2.146 9.774 -0.466) 10.018 15.141 ( 0.258 3.369 -1.458) 3.680 15.200 ( 1.966 -5.394 -0.349) 5.752 15.293 ( 1.487 -6.979 -0.429) 7.149 ======================= Grid point 174 (69/140) ======================= q-point: ( 0.38 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 9.403 11.825 3.475) 15.503 1.970 ( 9.044 -3.996 0.709) 9.913 2.057 ( -0.462 6.153 0.160) 6.172 2.154 ( -1.314 -3.625 -2.063) 4.372 2.384 ( 6.475 0.192 4.593) 7.941 2.409 ( -0.210 -0.937 1.904) 2.133 2.542 ( -7.660 15.964 1.938) 17.813 2.860 ( -11.054 -14.183 0.814) 18.000 3.649 ( 1.891 9.099 -4.347) 10.260 3.666 ( -1.455 3.298 2.309) 4.280 3.748 ( -1.399 7.682 0.243) 7.812 3.940 ( -10.079 -7.281 -4.713) 13.297 4.086 ( -6.563 6.646 0.019) 9.341 4.289 ( -3.399 -8.039 -7.147) 11.281 4.385 ( -12.158 -0.672 -5.677) 13.434 4.480 ( -6.769 -7.493 -3.630) 10.730 4.775 ( 4.157 12.538 7.310) 15.097 4.937 ( 1.046 2.929 4.967) 5.861 5.067 ( -4.344 0.330 8.092) 9.190 5.186 ( -5.031 -4.808 4.960) 8.546 6.805 ( 0.596 12.528 -6.620) 14.182 6.931 ( -4.182 5.902 -0.549) 7.254 7.087 ( -1.072 -7.049 -1.918) 7.383 7.178 ( -4.824 -11.286 -2.835) 12.597 8.661 ( 15.072 3.713 10.423) 18.697 8.880 ( 14.535 -17.349 7.335) 23.792 9.346 ( -17.154 4.609 5.947) 18.731 9.524 ( -16.135 -12.256 3.661) 20.591 11.108 ( 6.109 3.545 -3.688) 7.968 11.157 ( 4.835 -0.305 -2.790) 5.590 11.328 ( 1.780 -8.555 1.012) 8.796 11.356 ( -0.827 -11.720 -0.340) 11.754 15.050 ( 2.539 9.979 -0.194) 10.299 15.132 ( -1.118 8.009 -0.274) 8.091 15.248 ( 2.527 -8.743 -1.107) 9.168 15.309 ( 0.020 -8.563 -0.852) 8.605 ======================= Grid point 175 (70/140) ======================= q-point: (-0.50 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -7.579 10.847 1.385) 13.305 1.970 ( 7.579 10.847 1.385) 13.305 2.122 ( -3.642 -2.708 -0.385) 4.555 2.122 ( 3.642 -2.708 -0.385) 4.555 2.410 ( -3.092 7.835 2.716) 8.850 2.410 ( 3.092 7.835 2.716) 8.850 2.598 ( -13.215 -9.565 2.672) 16.531 2.598 ( 13.215 -9.565 2.672) 16.531 3.681 ( -2.005 6.224 -0.538) 6.561 3.681 ( 2.005 6.224 -0.538) 6.561 3.742 ( -6.563 -1.188 -1.986) 6.959 3.742 ( 6.563 -1.188 -1.986) 6.959 4.124 ( -8.534 8.773 -3.558) 12.746 4.124 ( 8.534 8.773 -3.558) 12.746 4.361 ( -4.780 -12.253 -6.601) 14.716 4.361 ( 4.780 -12.253 -6.601) 14.716 4.877 ( -5.421 12.782 6.906) 15.506 4.877 ( 5.421 12.782 6.906) 15.506 5.088 ( -4.441 -6.818 6.799) 10.604 5.088 ( 4.441 -6.818 6.799) 10.604 6.850 ( -3.556 11.036 -4.240) 12.345 6.850 ( 3.556 11.036 -4.240) 12.345 7.099 ( -2.472 -11.791 -4.145) 12.741 7.099 ( 2.472 -11.791 -4.145) 12.741 8.991 ( -17.562 4.472 9.397) 20.413 8.991 ( 17.562 4.472 9.397) 20.414 9.194 ( -16.432 -14.859 6.335) 23.042 9.194 ( 16.432 -14.859 6.335) 23.042 11.192 ( -1.593 2.809 -1.383) 3.514 11.192 ( 1.593 2.809 -1.383) 3.514 11.345 ( -0.284 -11.508 -1.774) 11.647 11.345 ( 0.284 -11.508 -1.774) 11.647 15.099 ( -2.160 9.587 -0.050) 9.827 15.099 ( 2.160 9.587 -0.050) 9.827 15.292 ( -1.665 -9.264 -1.096) 9.476 15.292 ( 1.665 -9.264 -1.096) 9.476 ======================= Grid point 234 (71/140) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.000 0.000 11.729) 11.729 0.692 ( 0.000 0.000 18.314) 18.314 1.027 ( 0.000 0.000 -5.450) 5.450 1.468 ( 0.000 0.000 34.022) 34.022 1.767 ( 0.000 0.000 -14.984) 14.984 2.158 ( 0.000 0.000 0.014) 0.014 2.204 ( 0.000 0.000 -1.694) 1.694 2.564 ( 0.000 0.000 18.839) 18.839 3.026 ( 0.000 0.000 -12.418) 12.418 3.386 ( 0.000 0.000 -9.241) 9.241 3.660 ( 0.000 0.000 1.875) 1.875 3.829 ( 0.000 0.000 14.712) 14.712 3.901 ( 0.000 0.000 -9.083) 9.083 4.328 ( 0.000 0.000 -2.076) 2.076 4.637 ( 0.000 0.000 -6.751) 6.751 4.777 ( 0.000 0.000 -10.254) 10.254 5.150 ( 0.000 0.000 7.447) 7.447 5.220 ( 0.000 0.000 -0.019) 0.019 5.411 ( 0.000 0.000 -1.908) 1.908 5.477 ( 0.000 0.000 -4.445) 4.445 6.883 ( 0.000 0.000 9.344) 9.344 6.949 ( 0.000 0.000 4.709) 4.709 8.267 ( 0.000 0.000 3.590) 3.590 8.629 ( 0.000 0.000 -4.458) 4.458 9.481 ( 0.000 0.000 2.193) 2.193 9.910 ( 0.000 0.000 -9.235) 9.235 10.716 ( 0.000 0.000 14.579) 14.579 11.596 ( 0.000 0.000 -10.959) 10.959 12.598 ( 0.000 0.000 3.905) 3.905 12.810 ( 0.000 0.000 -2.985) 2.985 12.824 ( 0.000 0.000 1.329) 1.329 13.014 ( 0.000 0.000 -4.094) 4.094 13.082 ( 0.000 0.000 7.829) 7.829 13.622 ( 0.000 0.000 -7.568) 7.568 15.022 ( 0.000 0.000 0.907) 0.907 15.057 ( 0.000 0.000 -0.033) 0.033 ======================= Grid point 235 (72/140) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 10.346 0.000 8.082) 13.129 0.785 ( 8.709 0.000 13.782) 16.303 1.042 ( 1.367 0.000 -4.723) 4.917 1.554 ( 8.136 0.000 31.263) 32.304 1.716 ( -4.512 0.000 -13.603) 14.332 2.158 ( -0.034 0.000 0.038) 0.051 2.203 ( -0.095 0.000 -1.593) 1.596 2.362 ( -13.061 0.000 16.663) 21.172 2.988 ( -6.162 0.000 -9.659) 11.457 3.515 ( 4.349 0.000 0.551) 4.384 3.623 ( -4.589 0.000 -16.349) 16.981 3.803 ( 1.776 0.000 0.518) 1.850 3.877 ( 4.788 0.000 14.212) 14.997 4.542 ( 11.263 0.000 -7.877) 13.744 4.706 ( 7.513 0.000 -8.114) 11.058 4.773 ( -0.514 0.000 -8.571) 8.586 5.033 ( -10.248 0.000 5.816) 11.783 5.198 ( -2.000 0.000 -0.908) 2.197 5.287 ( -12.568 0.000 -2.331) 12.782 5.453 ( -2.387 0.000 -4.617) 5.198 6.688 ( -7.679 0.000 13.996) 15.964 7.066 ( 4.580 0.000 2.520) 5.228 8.211 ( -3.148 0.000 7.795) 8.407 8.650 ( 1.580 0.000 4.809) 5.062 9.651 ( 11.331 0.000 -9.682) 14.904 10.117 ( 18.129 0.000 -13.125) 22.382 10.733 ( 1.797 0.000 13.750) 13.867 11.538 ( -5.486 0.000 -9.324) 10.818 12.457 ( -11.235 0.000 5.745) 12.618 12.731 ( -6.637 0.000 -0.900) 6.698 12.856 ( 2.400 0.000 0.550) 2.463 13.026 ( 1.300 0.000 -3.728) 3.948 13.120 ( 3.592 0.000 6.485) 7.413 13.610 ( -1.202 0.000 -7.212) 7.311 14.855 ( 0.139 0.000 11.299) 11.300 15.445 ( 18.026 0.000 -14.214) 22.956 ======================= Grid point 236 (73/140) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 10.596 0.000 3.743) 11.238 1.021 ( 14.333 0.000 7.541) 16.196 1.077 ( 1.999 0.000 -3.002) 3.607 1.614 ( -3.977 0.000 -8.238) 9.148 1.767 ( 11.022 0.000 21.445) 24.112 2.126 ( -11.033 0.000 14.244) 18.017 2.158 ( 0.102 0.000 0.046) 0.112 2.199 ( -0.352 0.000 -1.314) 1.361 2.819 ( -8.656 0.000 -3.711) 9.418 3.371 ( -8.362 0.000 -4.607) 9.547 3.719 ( 5.225 0.000 -9.140) 10.528 3.872 ( 3.145 0.000 -2.886) 4.268 4.017 ( 8.977 0.000 12.733) 15.580 4.594 ( -9.210 0.000 -0.227) 9.213 4.745 ( -2.681 0.000 -3.373) 4.309 4.790 ( -4.289 0.000 -2.905) 5.180 4.879 ( -5.806 0.000 -11.337) 12.737 5.029 ( -2.339 0.000 -7.271) 7.638 5.153 ( -2.005 0.000 -3.865) 4.354 5.385 ( -4.339 0.000 -5.146) 6.731 6.681 ( 6.444 0.000 15.029) 16.352 7.147 ( 3.659 0.000 2.985) 4.722 8.184 ( 0.545 0.000 10.742) 10.756 8.654 ( -2.022 0.000 9.129) 9.350 9.882 ( 12.183 0.000 -10.370) 15.998 10.444 ( 11.209 0.000 -16.874) 20.258 10.789 ( 3.851 0.000 11.395) 12.028 11.392 ( -8.633 0.000 -5.500) 10.236 12.264 ( -6.429 0.000 6.022) 8.809 12.572 ( -8.473 0.000 -0.373) 8.481 12.917 ( 3.518 0.000 0.675) 3.583 13.057 ( 1.335 0.000 -3.144) 3.416 13.214 ( 5.383 0.000 3.530) 6.437 13.574 ( -2.419 0.000 -6.173) 6.630 14.987 ( 11.236 0.000 10.149) 15.141 15.678 ( 5.199 0.000 -14.907) 15.787 ======================= Grid point 237 (74/140) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 6.530 0.000 1.407) 6.680 1.111 ( 1.041 0.000 -1.217) 1.601 1.327 ( 15.150 0.000 4.448) 15.789 1.581 ( 0.978 0.000 -5.308) 5.397 1.906 ( -6.068 0.000 15.260) 16.422 1.913 ( -3.426 0.000 12.388) 12.853 2.163 ( 0.418 0.000 -0.101) 0.430 2.189 ( -0.644 0.000 -0.910) 1.114 2.750 ( 4.246 0.000 0.968) 4.355 3.205 ( -9.655 0.000 -5.351) 11.039 3.788 ( 2.985 0.000 -3.834) 4.859 3.929 ( 1.872 0.000 -2.695) 3.282 4.226 ( 11.456 0.000 10.444) 15.502 4.325 ( -12.198 0.000 -1.610) 12.303 4.491 ( -15.972 0.000 -6.277) 17.161 4.646 ( -7.399 0.000 3.227) 8.072 4.935 ( 5.741 0.000 -11.793) 13.116 5.069 ( 0.769 0.000 -11.897) 11.922 5.140 ( 1.057 0.000 -7.068) 7.147 5.288 ( -5.065 0.000 -6.101) 7.930 6.885 ( 12.116 0.000 14.040) 18.545 7.189 ( -0.408 0.000 7.322) 7.334 8.238 ( 5.050 0.000 9.653) 10.894 8.557 ( -7.413 0.000 8.977) 11.642 10.139 ( 13.114 0.000 -9.085) 15.953 10.528 ( -2.451 0.000 -13.233) 13.458 10.889 ( 6.110 0.000 7.865) 9.959 11.209 ( -9.258 0.000 -0.965) 9.309 12.215 ( 1.153 0.000 3.267) 3.465 12.411 ( -7.285 0.000 -0.043) 7.285 12.988 ( 3.331 0.000 0.328) 3.347 13.068 ( -0.301 0.000 -1.930) 1.953 13.325 ( 5.511 0.000 0.413) 5.526 13.513 ( -3.635 0.000 -4.518) 5.799 15.250 ( 13.909 0.000 4.426) 14.597 15.675 ( -4.826 0.000 -9.323) 10.499 ======================= Grid point 238 (75/140) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -1.996 0.000 0.118) 2.000 1.105 ( 1.996 0.000 0.118) 2.000 1.568 ( -6.857 0.000 -0.403) 6.869 1.568 ( 6.857 0.000 -0.403) 6.869 1.822 ( -4.477 0.000 13.093) 13.837 1.822 ( 4.477 0.000 13.093) 13.837 2.175 ( -0.688 0.000 -0.459) 0.827 2.175 ( 0.688 0.000 -0.459) 0.827 2.961 ( -13.739 0.000 -1.191) 13.790 2.961 ( 13.739 0.000 -1.191) 13.790 3.881 ( -5.861 0.000 -0.557) 5.888 3.881 ( 5.861 0.000 -0.557) 5.888 4.258 ( -6.031 0.000 -7.911) 9.948 4.258 ( 6.031 0.000 -7.911) 9.948 4.457 ( -11.049 0.000 7.527) 13.369 4.457 ( 11.049 0.000 7.527) 13.369 5.035 ( -3.790 0.000 -11.867) 12.458 5.035 ( 3.790 0.000 -11.867) 12.458 5.194 ( -3.996 0.000 -7.256) 8.284 5.194 ( 3.996 0.000 -7.256) 8.284 7.102 ( -8.302 0.000 11.979) 14.575 7.102 ( 8.302 0.000 11.979) 14.575 8.384 ( -8.878 0.000 8.336) 12.178 8.384 ( 8.878 0.000 8.336) 12.178 10.385 ( -10.665 0.000 -9.880) 14.538 10.385 ( 10.665 0.000 -9.880) 14.538 11.033 ( -8.142 0.000 3.610) 8.907 11.033 ( 8.142 0.000 3.610) 8.907 12.285 ( -5.228 0.000 0.980) 5.319 12.285 ( 5.228 0.000 0.980) 5.319 13.044 ( -2.116 0.000 -0.594) 2.198 13.044 ( 2.116 0.000 -0.594) 2.198 13.429 ( -4.751 0.000 -2.309) 5.283 13.429 ( 4.751 0.000 -2.309) 5.283 15.509 ( -11.221 0.000 -2.511) 11.498 15.509 ( 11.221 0.000 -2.511) 11.498 ======================= Grid point 243 (76/140) ======================= q-point: ( 0.00 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 0.000 2.082 13.034) 13.199 0.741 ( 0.000 17.680 6.571) 18.862 1.114 ( 0.000 7.437 -2.869) 7.972 1.492 ( 0.000 1.562 25.530) 25.578 1.655 ( 0.000 -2.856 -9.079) 9.518 2.347 ( 0.000 16.341 0.623) 16.352 2.451 ( 0.000 3.313 7.546) 8.241 2.668 ( 0.000 19.492 9.136) 21.526 3.031 ( 0.000 0.307 -13.564) 13.567 3.432 ( 0.000 4.301 -8.504) 9.530 3.499 ( 0.000 -6.092 8.970) 10.843 3.840 ( 0.000 -5.669 -6.935) 8.957 3.849 ( 0.000 -0.089 5.149) 5.150 4.420 ( 0.000 4.682 -6.781) 8.241 4.540 ( 0.000 -7.160 -8.673) 11.246 4.799 ( 0.000 0.157 -11.875) 11.876 5.195 ( 0.000 -2.011 1.591) 2.564 5.294 ( 0.000 9.415 1.967) 9.618 5.469 ( 0.000 5.349 -0.340) 5.360 5.488 ( 0.000 2.971 -3.123) 4.310 6.892 ( 0.000 0.755 9.164) 9.195 6.961 ( 0.000 1.110 5.134) 5.252 8.146 ( 0.000 -11.533 3.165) 11.959 8.288 ( 0.000 -26.846 6.971) 27.737 9.517 ( 0.000 3.598 1.110) 3.766 9.867 ( 0.000 -2.343 -8.354) 8.676 10.443 ( 0.000 -22.586 14.506) 26.843 11.213 ( 0.000 -23.725 -2.970) 23.910 12.588 ( 0.000 -6.016 1.906) 6.310 12.802 ( 0.000 -6.107 0.992) 6.187 12.822 ( 0.000 -10.566 -8.082) 13.303 12.990 ( 0.000 -7.695 -4.922) 9.135 13.213 ( 0.000 17.311 11.580) 20.827 14.098 ( 0.000 39.540 -18.339) 43.586 15.051 ( 0.000 -0.169 0.136) 0.217 15.059 ( 0.000 3.311 -3.693) 4.961 ======================= Grid point 244 (77/140) ======================= q-point: ( 0.12 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 5.877 3.850 10.693) 12.795 0.853 ( 9.447 12.562 5.195) 16.554 1.134 ( 2.049 7.999 -2.254) 8.560 1.533 ( 2.640 -3.094 13.718) 14.308 1.665 ( 1.867 1.554 0.773) 2.550 2.340 ( -8.287 4.853 10.378) 14.140 2.349 ( -3.528 9.437 6.386) 11.928 2.507 ( -7.436 21.316 1.399) 22.619 3.001 ( -5.816 1.835 -9.815) 11.556 3.464 ( -2.102 -8.484 -1.329) 8.841 3.580 ( 7.393 6.177 -1.948) 9.829 3.744 ( -1.587 -4.360 -0.429) 4.660 3.899 ( 3.309 -0.103 0.820) 3.411 4.532 ( 1.506 -5.639 -8.878) 10.625 4.601 ( 10.574 -3.003 -9.233) 14.356 4.808 ( 0.667 -0.576 -10.624) 10.661 5.146 ( -6.554 0.552 1.974) 6.867 5.210 ( -5.371 7.279 1.142) 9.118 5.370 ( -11.281 8.612 -1.565) 14.279 5.445 ( -3.218 -0.194 -3.992) 5.131 6.716 ( -6.757 2.489 13.614) 15.402 7.077 ( 4.685 1.041 2.699) 5.506 8.068 ( -3.433 -13.931 8.608) 16.732 8.395 ( 5.671 -21.651 6.018) 23.177 9.637 ( 9.184 -0.399 -5.883) 10.914 10.016 ( 13.461 -6.040 -8.530) 17.042 10.448 ( 0.747 -23.279 13.627) 26.985 11.162 ( -4.885 -22.693 -2.722) 23.372 12.578 ( -0.752 -3.113 1.494) 3.534 12.758 ( -3.491 -5.793 -2.314) 7.148 12.834 ( 0.765 -7.325 -2.247) 7.700 13.058 ( 6.059 -6.904 -6.175) 11.068 13.162 ( -4.376 15.690 10.997) 19.654 13.935 ( -12.539 31.957 -12.203) 36.434 14.926 ( 2.423 6.279 7.188) 9.847 15.425 ( 17.075 -1.487 -13.784) 21.995 ======================= Grid point 245 (78/140) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 9.709 2.917 6.768) 12.190 1.070 ( 10.670 8.005 2.362) 13.546 1.201 ( 5.231 9.804 -0.174) 11.114 1.542 ( -0.781 -4.923 -4.764) 6.895 1.765 ( 6.744 2.354 15.853) 17.388 2.101 ( -11.145 -1.287 17.231) 20.561 2.329 ( -1.801 13.366 0.138) 13.488 2.399 ( -4.273 14.413 0.386) 15.038 2.844 ( -7.373 3.216 -3.191) 8.654 3.355 ( -6.093 -1.178 -6.601) 9.060 3.719 ( 5.885 0.512 -0.609) 5.938 3.814 ( 5.472 -3.142 -0.632) 6.341 3.965 ( 3.231 -1.920 0.487) 3.790 4.531 ( -1.900 -8.112 -7.228) 11.030 4.768 ( -0.260 0.384 -7.427) 7.442 4.776 ( -1.886 -2.523 -4.510) 5.502 4.981 ( -7.678 -2.762 -2.807) 8.629 5.041 ( -14.607 13.485 -4.716) 20.431 5.156 ( -2.204 0.122 -2.681) 3.473 5.372 ( -3.913 -0.851 -5.157) 6.529 6.716 ( 6.154 3.095 14.567) 16.114 7.156 ( 3.407 0.919 3.427) 4.919 8.039 ( 0.451 -14.050 10.233) 17.387 8.451 ( -0.471 -18.719 7.166) 20.050 9.834 ( 10.496 -4.119 -7.587) 13.590 10.273 ( 8.644 -13.074 -8.029) 17.610 10.493 ( 4.695 -23.045 8.203) 24.908 11.033 ( -7.513 -20.421 -2.034) 21.855 12.563 ( -0.802 5.996 1.470) 6.226 12.674 ( -4.344 1.446 -1.054) 4.698 12.868 ( 2.507 -9.964 1.169) 10.341 13.076 ( -3.431 9.911 8.932) 13.776 13.193 ( 6.723 -4.532 -7.587) 11.104 13.704 ( -9.745 20.387 -6.953) 23.642 15.076 ( 10.978 7.581 6.525) 14.852 15.660 ( 6.064 -1.615 -13.862) 15.216 ======================= Grid point 246 (79/140) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 8.125 4.670 3.775) 10.103 1.201 ( 2.821 7.966 0.814) 8.490 1.380 ( 10.924 5.410 2.193) 12.386 1.557 ( 2.645 -0.480 -4.061) 4.870 1.844 ( -1.741 -3.247 13.685) 14.172 1.901 ( -7.060 0.232 16.326) 17.788 2.281 ( -2.305 8.717 -0.426) 9.027 2.315 ( -4.329 8.848 -0.700) 9.875 2.809 ( 5.202 6.103 0.059) 8.020 3.221 ( -8.350 1.928 -6.967) 11.045 3.811 ( 3.547 1.666 -2.358) 4.573 3.899 ( 2.204 -2.502 0.078) 3.335 4.058 ( 6.598 -5.262 0.616) 8.462 4.414 ( -9.340 -2.951 -5.712) 11.339 4.581 ( -9.004 7.722 0.764) 11.887 4.680 ( -11.376 3.318 2.567) 12.124 4.857 ( 2.727 -6.110 -10.899) 12.789 4.971 ( -1.505 -6.711 -10.437) 12.499 5.158 ( 1.942 0.150 -6.111) 6.414 5.293 ( -3.891 -0.011 -6.325) 7.426 6.905 ( 11.202 1.766 13.788) 17.853 7.193 ( -0.621 0.312 7.939) 7.970 8.089 ( 4.715 -14.371 8.065) 17.141 8.378 ( -6.393 -16.860 6.601) 19.201 10.050 ( 10.644 -8.497 -6.020) 14.891 10.331 ( -1.485 -17.951 -2.651) 18.206 10.621 ( 6.460 -18.968 -0.059) 20.038 10.877 ( -7.630 -18.548 -0.982) 20.080 12.548 ( -0.381 12.996 2.195) 13.186 12.599 ( -3.027 7.731 1.221) 8.392 12.928 ( 3.332 -10.945 2.689) 11.753 13.030 ( -1.626 0.665 6.179) 6.424 13.315 ( 5.478 0.163 -7.796) 9.529 13.541 ( -6.839 12.037 -6.199) 15.168 15.320 ( 12.529 5.917 2.591) 14.096 15.682 ( -3.285 0.516 -8.864) 9.467 ======================= Grid point 247 (80/140) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -2.924 7.849 2.160) 8.650 1.202 ( 2.924 7.849 2.160) 8.650 1.559 ( -5.642 0.164 -0.891) 5.715 1.559 ( 5.642 0.164 -0.891) 5.715 1.805 ( -3.856 -0.087 15.047) 15.533 1.805 ( 3.856 -0.087 15.047) 15.533 2.259 ( -0.646 6.369 -0.824) 6.455 2.259 ( 0.646 6.369 -0.824) 6.455 3.007 ( -12.141 4.555 -3.126) 13.339 3.007 ( 12.141 4.555 -3.126) 13.339 3.882 ( -3.320 0.118 -0.447) 3.352 3.882 ( 3.320 0.118 -0.447) 3.352 4.219 ( -9.174 -2.632 -5.068) 10.806 4.219 ( 9.174 -2.632 -5.068) 10.806 4.522 ( -3.780 4.606 3.351) 6.836 4.522 ( 3.780 4.606 3.351) 6.836 4.921 ( -3.218 -8.679 -10.503) 14.000 4.921 ( 3.218 -8.679 -10.503) 14.000 5.218 ( -3.602 0.536 -7.001) 7.892 5.218 ( 3.602 0.536 -7.001) 7.892 7.108 ( -7.849 0.379 12.222) 14.530 7.108 ( 7.849 0.379 12.222) 14.530 8.224 ( -8.103 -15.277 6.140) 18.351 8.224 ( 8.103 -15.277 6.140) 18.351 10.238 ( -7.497 -14.237 -4.264) 16.645 10.238 ( 7.497 -14.237 -4.264) 16.645 10.741 ( -5.985 -18.081 -0.390) 19.049 10.741 ( 5.985 -18.081 -0.390) 19.049 12.556 ( -1.233 12.301 2.341) 12.582 12.556 ( 1.233 12.301 2.341) 12.582 12.990 ( -2.585 -6.939 4.035) 8.433 12.990 ( 2.585 -6.939 4.035) 8.433 13.421 ( -5.351 5.796 -6.940) 10.507 13.421 ( 5.351 5.796 -6.940) 10.507 15.548 ( -9.581 3.278 -2.953) 10.548 15.548 ( 9.581 3.278 -2.953) 10.548 ======================= Grid point 252 (81/140) ======================= q-point: ( 0.00 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 0.000 12.852 6.162) 14.253 1.079 ( 0.000 14.032 10.796) 17.704 1.308 ( 0.000 11.100 -0.340) 11.105 1.474 ( 0.000 -1.306 -5.934) 6.076 1.793 ( 0.000 14.073 10.409) 17.504 2.409 ( 0.000 -3.108 13.377) 13.733 2.717 ( 0.000 16.601 -1.932) 16.714 3.022 ( 0.000 9.630 13.203) 16.342 3.032 ( 0.000 -0.101 -13.599) 13.599 3.513 ( 0.000 0.160 -7.655) 7.656 3.621 ( 0.000 17.003 -2.685) 17.213 3.739 ( 0.000 0.485 -0.394) 0.624 3.841 ( 0.000 0.648 1.079) 1.258 4.377 ( 0.000 -8.546 -14.308) 16.666 4.468 ( 0.000 0.413 -6.986) 6.998 4.771 ( 0.000 -2.418 -9.403) 9.709 5.148 ( 0.000 -2.543 2.667) 3.685 5.346 ( 0.000 -2.008 -3.454) 3.996 5.609 ( 0.000 7.548 1.900) 7.783 5.682 ( 0.000 12.239 -2.724) 12.538 6.902 ( 0.000 -0.256 8.489) 8.493 6.991 ( 0.000 1.608 6.263) 6.466 7.743 ( 0.000 -24.000 12.546) 27.082 7.830 ( 0.000 -17.656 2.877) 17.889 9.625 ( 0.000 6.030 -0.340) 6.040 9.840 ( 0.000 -0.572 -7.177) 7.200 9.935 ( 0.000 -24.272 13.378) 27.715 10.727 ( 0.000 -24.610 -4.366) 24.994 12.351 ( 0.000 -16.526 1.182) 16.568 12.429 ( 0.000 -25.743 -1.370) 25.780 12.522 ( 0.000 -19.158 2.853) 19.369 12.743 ( 0.000 -14.222 -4.221) 14.835 13.691 ( 0.000 25.074 11.655) 27.650 14.781 ( 0.000 23.884 -20.879) 31.723 15.065 ( 0.000 1.657 0.993) 1.932 15.141 ( 0.000 4.295 -8.133) 9.198 ======================= Grid point 253 (82/140) ======================= q-point: ( 0.12 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 4.386 11.841 5.780) 13.887 1.132 ( 5.134 12.232 10.010) 16.618 1.346 ( 3.429 11.931 -0.622) 12.429 1.471 ( 0.000 -1.342 -5.473) 5.635 1.830 ( 3.238 13.058 9.612) 16.535 2.304 ( -9.481 -1.624 15.599) 18.326 2.676 ( -4.418 11.499 -1.640) 12.427 2.840 ( -8.897 10.779 2.065) 14.128 3.095 ( -2.434 6.607 -1.380) 7.175 3.454 ( -3.266 7.180 -7.168) 10.658 3.634 ( 0.527 -3.836 0.836) 3.962 3.777 ( 4.670 12.213 -2.617) 13.334 3.885 ( 3.249 -0.092 -2.637) 4.185 4.370 ( -0.551 -8.342 -13.424) 15.815 4.544 ( 5.883 -3.690 -7.081) 9.918 4.756 ( -1.568 -3.532 -9.319) 10.088 5.093 ( -5.628 -3.839 3.185) 7.520 5.289 ( -5.554 -0.800 -1.435) 5.792 5.493 ( -8.344 4.993 -0.076) 9.724 5.622 ( -8.476 12.961 -4.381) 16.094 6.772 ( -4.668 2.186 12.579) 13.594 7.107 ( 5.324 1.843 3.245) 6.502 7.676 ( -3.290 -21.963 10.827) 24.707 7.920 ( 5.025 -22.453 4.800) 23.503 9.663 ( 3.517 2.402 -2.008) 4.709 9.889 ( 1.736 -15.932 4.446) 16.632 9.986 ( 7.107 -10.083 2.015) 12.500 10.699 ( -2.647 -23.418 -4.554) 24.003 12.343 ( 0.863 -18.716 1.632) 18.807 12.483 ( 3.089 -19.055 -0.433) 19.309 12.535 ( 1.159 -20.409 1.844) 20.525 12.758 ( 1.463 -16.333 -2.613) 16.605 13.665 ( -2.100 26.244 9.477) 27.982 14.537 ( -16.800 22.142 -14.094) 31.163 15.087 ( 5.506 8.729 1.318) 10.404 15.398 ( 14.396 -1.050 -12.313) 18.972 ======================= Grid point 254 (83/140) ======================= q-point: ( 0.25 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 8.585 9.724 5.088) 13.933 1.262 ( 7.011 9.018 7.958) 13.921 1.403 ( 1.368 5.070 -3.092) 6.094 1.522 ( 6.359 7.372 0.239) 9.738 1.890 ( 1.249 8.983 6.709) 11.282 2.090 ( -10.099 0.888 18.936) 21.479 2.551 ( -7.182 4.922 0.471) 8.719 2.676 ( -8.371 12.300 -0.294) 14.881 2.998 ( -4.159 11.870 0.538) 12.589 3.394 ( -3.296 6.243 -8.947) 11.397 3.691 ( 4.810 -2.867 2.293) 6.052 3.876 ( 4.638 8.213 -4.242) 10.342 3.943 ( 2.210 -0.215 -4.664) 5.165 4.360 ( -0.567 -7.970 -11.382) 13.907 4.633 ( 1.589 -8.969 -5.915) 10.861 4.702 ( -3.948 -5.925 -7.410) 10.276 4.929 ( -9.568 -3.803 2.959) 10.713 5.165 ( -5.013 0.484 0.467) 5.058 5.285 ( -14.942 5.499 -4.538) 16.556 5.402 ( -8.655 7.001 -4.762) 12.108 6.784 ( 5.179 2.466 13.248) 14.437 7.186 ( 2.559 2.011 5.096) 6.046 7.643 ( 0.236 -22.448 7.990) 23.829 7.977 ( 0.224 -24.769 4.024) 25.095 9.750 ( 4.746 -3.962 -1.127) 6.284 9.901 ( 0.275 -21.752 9.211) 23.623 10.170 ( 9.303 -7.081 -4.740) 12.616 10.628 ( -4.194 -20.295 -4.864) 21.287 12.404 ( 5.013 -17.846 2.502) 18.705 12.523 ( 1.060 -13.558 1.304) 13.662 12.556 ( 0.728 -19.395 1.049) 19.436 12.789 ( 0.932 -20.321 0.829) 20.359 13.637 ( 0.045 27.752 3.978) 28.035 14.224 ( -13.823 24.162 -9.392) 29.378 15.245 ( 9.562 7.820 1.306) 12.421 15.619 ( 7.169 -2.319 -11.419) 13.680 ======================= Grid point 255 (84/140) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 9.633 8.346 5.016) 13.697 1.380 ( 3.846 7.992 7.552) 11.649 1.443 ( 3.617 1.043 -0.684) 3.826 1.689 ( 7.689 12.221 -0.506) 14.447 1.797 ( -7.828 -1.262 13.693) 15.823 1.982 ( -2.354 7.760 13.695) 15.916 2.419 ( -5.205 3.637 -0.114) 6.351 2.502 ( -8.143 9.729 -1.614) 12.790 2.997 ( 4.205 11.240 -1.974) 12.162 3.301 ( -6.450 5.685 -9.338) 12.693 3.801 ( 5.462 -1.664 1.953) 6.035 3.919 ( -0.701 3.487 -3.432) 4.943 4.016 ( 6.105 0.084 -4.536) 7.606 4.317 ( -4.744 -5.856 -8.320) 11.226 4.581 ( -4.766 -6.955 -2.112) 8.692 4.620 ( -4.272 -9.466 -3.100) 10.838 4.783 ( -3.592 -0.872 -2.002) 4.204 4.974 ( -13.124 6.762 -5.495) 15.753 5.131 ( 1.316 -2.507 -2.475) 3.760 5.279 ( -4.946 -1.106 -5.413) 7.415 6.934 ( 8.814 -0.025 12.981) 15.690 7.195 ( -2.043 -0.627 10.543) 10.758 7.692 ( 4.570 -21.695 2.616) 22.325 7.929 ( -4.676 -24.264 2.002) 24.792 9.838 ( 3.693 -11.421 2.386) 12.238 9.906 ( 0.072 -19.413 7.051) 20.654 10.328 ( 6.441 -10.052 -5.543) 13.162 10.538 ( -4.751 -16.146 -5.178) 17.609 12.513 ( 4.052 -13.423 2.142) 14.184 12.534 ( 0.259 -11.445 1.599) 11.559 12.578 ( 2.824 -20.566 3.649) 21.077 12.772 ( -2.796 -20.677 3.567) 21.168 13.682 ( 4.373 26.818 -1.652) 27.222 13.983 ( -10.375 24.846 -6.951) 27.808 15.445 ( 9.730 5.237 -0.391) 11.057 15.685 ( -0.460 -0.632 -7.818) 7.858 ======================= Grid point 256 (85/140) ======================= q-point: (-0.50 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -5.125 8.181 6.299) 11.527 1.366 ( 5.125 8.181 6.299) 11.527 1.575 ( -8.994 0.614 3.516) 9.676 1.575 ( 8.994 0.614 3.516) 9.676 1.891 ( -7.262 8.779 10.882) 15.755 1.891 ( 7.262 8.779 10.882) 15.755 2.385 ( -2.552 5.862 -1.828) 6.649 2.385 ( 2.552 5.862 -1.828) 6.649 3.139 ( -8.830 7.529 -6.416) 13.260 3.139 ( 8.830 7.529 -6.416) 13.260 3.884 ( -2.702 -0.071 -0.402) 2.733 3.884 ( 2.702 -0.071 -0.402) 2.733 4.171 ( -8.664 -2.218 -5.263) 10.377 4.171 ( 8.664 -2.218 -5.263) 10.377 4.544 ( -1.776 -5.596 -1.250) 6.003 4.544 ( 1.776 -5.596 -1.250) 6.003 4.798 ( -4.685 0.340 -5.361) 7.127 4.798 ( 4.685 0.340 -5.361) 7.127 5.190 ( -3.938 -3.142 -4.696) 6.887 5.190 ( 3.938 -3.142 -4.696) 6.887 7.101 ( -7.066 -1.947 12.993) 14.917 7.101 ( 7.066 -1.947 12.993) 14.917 7.810 ( -6.597 -22.285 0.641) 23.250 7.810 ( 6.597 -22.285 0.641) 23.250 9.892 ( -1.665 -16.606 5.014) 17.427 9.892 ( 1.665 -16.606 5.014) 17.427 10.440 ( -5.049 -12.535 -5.494) 14.588 10.440 ( 5.049 -12.535 -5.494) 14.588 12.537 ( -0.063 -11.487 2.056) 11.670 12.537 ( 0.063 -11.487 2.056) 11.670 12.683 ( -5.707 -20.333 4.382) 21.568 12.683 ( 5.707 -20.333 4.382) 21.568 13.804 ( -7.602 25.375 -4.941) 26.946 13.804 ( 7.602 25.375 -4.941) 26.946 15.612 ( -6.422 2.217 -3.749) 7.760 15.612 ( 6.422 2.217 -3.749) 7.760 ======================= Grid point 261 (86/140) ======================= q-point: ( 0.00 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.000 16.570 2.292) 16.728 1.331 ( 0.000 11.149 15.068) 18.744 1.496 ( 0.000 3.755 -5.045) 6.289 1.548 ( 0.000 11.625 2.086) 11.811 2.103 ( 0.000 13.075 2.010) 13.229 2.383 ( 0.000 1.771 8.184) 8.374 2.876 ( 0.000 -2.228 -12.665) 12.859 3.031 ( 0.000 -1.742 -9.880) 10.033 3.165 ( 0.000 6.361 12.796) 14.290 3.509 ( 0.000 5.674 6.587) 8.693 3.779 ( 0.000 0.317 6.481) 6.488 3.896 ( 0.000 10.881 -3.069) 11.306 4.115 ( 0.000 20.820 -11.220) 23.651 4.211 ( 0.000 -6.701 -16.214) 17.544 4.463 ( 0.000 0.062 -4.054) 4.055 4.711 ( 0.000 -3.183 -5.373) 6.245 5.088 ( 0.000 -3.346 3.292) 4.695 5.285 ( 0.000 -3.511 -2.638) 4.391 5.741 ( 0.000 4.022 3.394) 5.263 5.892 ( 0.000 7.262 -4.668) 8.633 6.857 ( 0.000 -4.229 6.198) 7.503 6.996 ( 0.000 -2.773 7.249) 7.761 7.357 ( 0.000 -11.569 11.475) 16.295 7.513 ( 0.000 -10.923 4.785) 11.925 9.394 ( 0.000 -23.085 12.963) 26.476 9.832 ( 0.000 -0.490 -4.830) 4.855 9.838 ( 0.000 9.311 -4.798) 10.475 10.190 ( 0.000 -27.455 -5.728) 28.046 11.848 ( 0.000 -29.312 2.685) 29.435 11.880 ( 0.000 -28.796 1.589) 28.840 12.125 ( 0.000 -18.231 4.153) 18.698 12.424 ( 0.000 -16.701 -5.087) 17.458 14.164 ( 0.000 20.416 9.475) 22.508 15.087 ( 0.000 7.008 -18.294) 19.591 15.111 ( 0.000 2.458 2.197) 3.297 15.230 ( 0.000 4.349 -5.028) 6.648 ======================= Grid point 262 (87/140) ======================= q-point: ( 0.12 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 2.988 16.085 1.955) 16.477 1.360 ( 2.716 10.277 13.183) 16.935 1.485 ( -0.753 4.377 -3.739) 5.806 1.611 ( 5.909 11.992 2.036) 13.523 2.113 ( 0.586 11.861 1.344) 11.951 2.298 ( -7.877 1.814 10.116) 12.949 2.741 ( -9.677 -2.205 -5.320) 11.261 2.990 ( -3.440 2.003 -6.308) 7.459 3.282 ( 6.121 10.042 4.980) 12.771 3.483 ( -1.508 1.786 4.616) 5.174 3.730 ( -3.566 4.741 2.493) 6.435 3.918 ( 1.736 7.466 -3.015) 8.237 4.110 ( -0.670 16.202 -10.234) 19.175 4.214 ( 0.245 -5.524 -15.487) 16.445 4.474 ( 0.694 -1.977 -3.605) 4.169 4.682 ( -2.865 -3.431 -5.604) 7.168 5.003 ( -8.323 -4.639 4.293) 10.451 5.238 ( -4.013 -3.495 -1.776) 5.611 5.592 ( -11.911 3.399 2.945) 12.732 5.829 ( -8.538 6.015 -5.467) 11.788 6.763 ( -3.785 -3.779 9.851) 11.209 7.131 ( 8.300 -2.477 2.528) 9.023 7.292 ( -5.002 -10.573 11.739) 16.571 7.534 ( 1.075 -13.380 4.665) 14.211 9.402 ( 0.950 -22.454 12.878) 25.902 9.758 ( -2.311 2.550 -3.216) 4.710 9.964 ( 6.806 2.534 -5.369) 9.032 10.188 ( -0.153 -26.125 -5.665) 26.733 11.846 ( 1.831 -27.467 3.297) 27.725 11.957 ( 5.018 -29.911 1.774) 30.381 12.151 ( 2.500 -17.444 3.604) 17.987 12.419 ( -0.463 -16.998 -4.320) 17.545 14.156 ( -0.572 21.052 8.160) 22.586 14.851 ( -12.122 10.058 -8.308) 17.808 15.243 ( 4.984 5.396 -2.123) 7.646 15.375 ( 10.780 -1.373 -9.271) 14.284 ======================= Grid point 263 (88/140) ======================= q-point: ( 0.25 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 6.307 14.112 1.777) 15.559 1.416 ( 2.127 6.019 5.103) 8.172 1.496 ( 2.865 8.382 4.966) 10.155 1.762 ( 8.367 12.221 2.058) 14.953 2.062 ( -9.441 6.801 0.387) 11.642 2.157 ( -1.336 5.239 13.566) 14.603 2.561 ( -7.766 -2.360 -1.286) 8.218 2.888 ( -6.716 8.614 -4.251) 11.721 3.284 ( -4.253 14.414 3.354) 15.398 3.495 ( -0.202 0.055 -2.395) 2.404 3.694 ( 1.627 3.987 -1.380) 4.522 3.953 ( 1.337 2.976 -4.202) 5.320 4.081 ( -2.204 8.751 -7.985) 12.050 4.217 ( -0.150 -5.054 -13.838) 14.733 4.472 ( -1.184 -4.731 -2.780) 5.614 4.579 ( -8.164 -5.655 -3.824) 10.642 4.825 ( -6.230 -5.449 4.890) 9.614 5.148 ( -4.547 -2.416 -0.168) 5.152 5.331 ( -13.282 1.632 0.052) 13.382 5.563 ( -15.855 5.118 -3.610) 17.047 6.752 ( 2.249 -6.782 10.348) 12.575 7.192 ( -4.819 -9.900 11.664) 16.040 7.280 ( 6.475 -2.221 -1.270) 6.962 7.538 ( -0.767 -15.633 2.819) 15.904 9.437 ( 2.558 -20.269 12.722) 24.067 9.725 ( -1.514 -1.800 -0.016) 2.352 10.082 ( 4.563 -2.817 -5.372) 7.590 10.189 ( 0.307 -22.017 -5.504) 22.696 11.925 ( 5.595 -26.418 4.561) 27.386 12.048 ( 3.836 -28.315 2.685) 28.699 12.212 ( 3.121 -16.269 1.796) 16.663 12.405 ( -1.015 -17.783 -2.609) 18.002 14.155 ( 0.777 22.070 5.056) 22.655 14.624 ( -10.367 15.022 -6.343) 19.323 15.366 ( 7.126 3.493 -1.525) 8.081 15.560 ( 7.035 -3.572 -8.526) 11.616 ======================= Grid point 264 (89/140) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 7.605 8.243 4.930) 12.251 1.474 ( 4.490 8.155 2.970) 9.772 1.572 ( 3.019 9.480 7.844) 12.669 1.816 ( -10.173 3.506 11.743) 15.928 1.938 ( 5.748 10.567 -2.054) 12.204 2.173 ( 0.545 9.920 9.314) 13.618 2.443 ( -2.643 -0.706 -2.404) 3.642 2.723 ( -9.592 11.647 -3.271) 15.439 3.218 ( -0.863 8.984 -2.421) 9.344 3.409 ( -7.070 3.573 -7.030) 10.592 3.783 ( 5.330 -0.334 -1.238) 5.482 3.938 ( -3.019 -1.223 -2.950) 4.395 4.056 ( 0.656 1.888 -5.590) 5.936 4.192 ( -2.938 -5.764 -9.569) 11.551 4.413 ( -5.081 -7.142 -1.692) 8.927 4.439 ( -2.465 -5.150 -3.335) 6.612 4.785 ( 1.314 -1.040 2.556) 3.057 5.056 ( -8.371 -1.072 2.146) 8.708 5.101 ( -4.813 1.833 -3.427) 6.186 5.277 ( -11.325 1.454 -1.918) 11.578 6.834 ( 5.579 -10.833 9.859) 15.674 7.089 ( -5.720 -11.108 10.670) 16.430 7.390 ( 4.495 -4.512 -2.773) 6.947 7.509 ( -1.925 -13.849 -0.186) 13.983 9.505 ( 4.138 -16.717 11.769) 20.859 9.679 ( -3.317 -7.340 4.539) 9.246 10.148 ( 2.359 -9.279 -5.263) 10.925 10.197 ( 0.168 -16.015 -5.377) 16.894 12.043 ( 5.452 -26.396 5.616) 27.532 12.108 ( 1.993 -25.930 3.796) 26.282 12.265 ( 2.273 -15.321 -0.148) 15.490 12.374 ( -2.183 -17.957 -1.249) 18.133 14.196 ( 3.430 22.127 1.573) 22.446 14.437 ( -8.318 18.587 -4.108) 20.774 15.511 ( 6.863 0.956 -2.195) 7.269 15.646 ( 1.460 -3.251 -6.483) 7.398 ======================= Grid point 265 (90/140) ======================= q-point: (-0.50 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -1.249 9.006 9.323) 13.022 1.557 ( 1.249 9.006 9.323) 13.022 1.611 ( -7.498 5.231 4.772) 10.313 1.611 ( 7.498 5.231 4.772) 10.313 2.086 ( -7.905 8.264 4.682) 12.357 2.086 ( 7.905 8.264 4.682) 12.357 2.525 ( -9.131 8.161 -3.031) 12.616 2.525 ( 9.131 8.161 -3.031) 12.616 3.269 ( -5.610 4.137 -6.676) 9.652 3.269 ( 5.610 4.137 -6.676) 9.652 3.871 ( -3.540 -1.450 -1.591) 4.143 3.871 ( 3.540 -1.450 -1.591) 4.143 4.106 ( -4.285 -4.530 -4.472) 7.673 4.106 ( 4.285 -4.530 -4.472) 7.673 4.392 ( -1.825 -5.070 -4.448) 6.987 4.392 ( 1.825 -5.070 -4.448) 6.987 4.871 ( -7.262 2.715 1.890) 7.980 4.871 ( 7.262 2.715 1.890) 7.980 5.121 ( -4.514 -1.625 -2.208) 5.281 5.121 ( 4.514 -1.625 -2.208) 5.281 6.962 ( -6.751 -12.345 9.865) 17.184 6.962 ( 6.751 -12.345 9.865) 17.184 7.462 ( -2.848 -9.097 -2.306) 9.807 7.462 ( 2.848 -9.097 -2.306) 9.807 9.596 ( -4.678 -12.421 8.992) 16.032 9.596 ( 4.678 -12.421 8.992) 16.032 10.185 ( -1.331 -12.638 -5.312) 13.774 10.185 ( 1.331 -12.638 -5.312) 13.774 12.116 ( -1.499 -25.819 5.278) 26.396 12.116 ( 1.499 -25.819 5.278) 26.396 12.318 ( -3.093 -16.310 -1.007) 16.631 12.318 ( 3.093 -16.310 -1.007) 16.631 14.292 ( -6.062 20.911 -1.509) 21.824 14.292 ( 6.062 20.911 -1.509) 21.824 15.621 ( -3.700 -1.483 -4.079) 5.703 15.621 ( 3.700 -1.483 -4.079) 5.703 ======================= Grid point 270 (91/140) ======================= q-point: ( 0.00 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 11.531 -0.112) 11.531 1.535 ( 0.000 8.882 11.347) 14.410 1.630 ( 0.000 8.286 0.691) 8.315 1.770 ( 0.000 10.949 4.421) 11.808 2.272 ( 0.000 5.303 5.217) 7.439 2.508 ( 0.000 9.111 -4.628) 10.219 2.738 ( 0.000 -8.603 -8.570) 12.144 2.961 ( 0.000 -3.759 -10.224) 10.893 3.277 ( 0.000 3.124 9.849) 10.333 3.710 ( 0.000 10.840 9.874) 14.663 3.811 ( 0.000 3.615 5.008) 6.176 4.074 ( 0.000 2.806 -9.649) 10.049 4.144 ( 0.000 2.445 -10.969) 11.238 4.409 ( 0.000 5.754 -2.753) 6.379 4.571 ( 0.000 12.117 -7.780) 14.400 4.674 ( 0.000 0.971 -1.083) 1.454 5.011 ( 0.000 -4.018 4.763) 6.231 5.215 ( 0.000 -2.839 -1.218) 3.089 5.727 ( 0.000 -5.528 4.337) 7.026 5.927 ( 0.000 -5.145 -4.578) 6.887 6.792 ( 0.000 0.064 3.161) 3.162 6.902 ( 0.000 -2.112 5.635) 6.018 7.290 ( 0.000 1.973 12.013) 12.174 7.399 ( 0.000 -1.578 7.749) 7.909 8.941 ( 0.000 -20.558 10.373) 23.026 9.606 ( 0.000 -29.279 -5.508) 29.793 9.816 ( 0.000 -1.102 -2.165) 2.429 10.038 ( 0.000 9.194 -8.951) 12.832 11.255 ( 0.000 -30.073 1.947) 30.136 11.280 ( 0.000 -24.851 1.387) 24.889 11.771 ( 0.000 -16.064 5.668) 17.034 12.070 ( 0.000 -17.297 -4.164) 17.791 14.524 ( 0.000 14.724 6.302) 16.016 15.138 ( 0.000 -0.482 -12.938) 12.947 15.153 ( 0.000 1.422 2.671) 3.026 15.295 ( 0.000 1.460 -3.263) 3.575 ======================= Grid point 271 (92/140) ======================= q-point: ( 0.12 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 1.013 10.449 2.119) 10.710 1.560 ( 2.024 10.385 4.770) 11.606 1.642 ( 1.812 8.931 4.330) 10.089 1.834 ( 6.102 10.253 3.605) 12.464 2.260 ( -1.076 4.529 5.879) 7.499 2.412 ( -8.548 8.158 -2.997) 12.190 2.650 ( -7.797 -5.820 -5.916) 11.387 2.969 ( 1.834 -2.286 -7.491) 8.044 3.389 ( 7.876 1.326 4.044) 8.952 3.664 ( -4.454 11.331 8.902) 15.082 3.780 ( -2.661 3.158 4.674) 6.237 4.084 ( 0.896 2.662 -9.897) 10.288 4.117 ( -2.412 1.582 -9.116) 9.562 4.413 ( -0.676 8.506 -6.563) 10.765 4.527 ( -4.213 8.650 -5.349) 11.008 4.641 ( -3.496 0.594 -1.115) 3.718 4.918 ( -9.364 -3.191 4.813) 11.001 5.155 ( -4.514 -4.350 -0.679) 6.306 5.595 ( -11.159 -3.430 4.534) 12.523 5.828 ( -9.892 -6.366 -3.454) 12.260 6.673 ( -6.452 -2.146 5.621) 8.822 7.002 ( 3.803 -3.243 1.684) 5.274 7.289 ( 0.733 3.506 10.514) 11.107 7.388 ( -1.015 -2.280 6.576) 7.033 8.963 ( 2.416 -19.935 11.116) 22.953 9.632 ( 2.468 -27.762 -4.781) 28.278 9.777 ( -3.378 -0.699 -1.042) 3.604 10.059 ( 1.137 5.477 -8.218) 9.941 11.275 ( 3.217 -27.475 2.824) 27.806 11.359 ( 6.120 -25.841 1.235) 26.584 11.801 ( 2.802 -16.287 4.740) 17.192 12.062 ( -0.885 -17.523 -3.775) 17.947 14.526 ( 0.263 15.070 5.670) 16.104 14.997 ( -7.044 4.796 -4.862) 9.811 15.282 ( 5.320 -1.625 -3.360) 6.499 15.350 ( 5.632 -0.806 -4.729) 7.399 ======================= Grid point 272 (93/140) ======================= q-point: ( 0.25 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 0.479 7.720 5.737) 9.631 1.627 ( 5.058 12.522 -1.059) 13.546 1.706 ( 4.100 10.360 7.030) 13.175 1.985 ( 7.035 9.919 1.561) 12.260 2.200 ( -9.949 6.788 4.227) 12.765 2.259 ( 1.123 4.937 1.860) 5.394 2.494 ( -6.877 -3.401 -1.583) 7.834 2.998 ( -0.207 1.399 -8.281) 8.401 3.470 ( -3.654 1.263 5.515) 6.735 3.568 ( -2.622 10.061 2.962) 10.811 3.731 ( -1.493 0.392 1.723) 2.313 4.058 ( -3.261 4.173 -4.956) 7.254 4.104 ( 0.796 -0.730 -11.268) 11.319 4.278 ( -12.691 7.172 -10.700) 18.083 4.475 ( -1.186 3.527 -2.942) 4.744 4.497 ( -10.662 -1.366 -0.144) 10.750 4.739 ( -4.814 -2.277 5.748) 7.836 5.070 ( -3.954 -4.895 -0.693) 6.331 5.359 ( -11.044 0.909 4.037) 11.794 5.567 ( -14.543 -4.620 0.140) 15.260 6.583 ( -2.171 -6.031 5.051) 8.161 6.995 ( -4.085 -5.435 0.837) 6.850 7.318 ( 1.256 -0.286 5.636) 5.782 7.375 ( 0.184 -0.743 2.844) 2.945 9.046 ( 5.894 -17.460 12.888) 22.487 9.679 ( -3.045 -7.694 -0.006) 8.274 9.712 ( 2.031 -18.524 -1.258) 18.678 10.056 ( -1.642 -1.434 -6.253) 6.622 11.380 ( 6.715 -25.398 3.872) 26.554 11.491 ( 6.430 -23.938 1.422) 24.827 11.868 ( 3.477 -16.748 2.433) 17.278 12.036 ( -1.580 -18.071 -2.960) 18.380 14.540 ( 1.308 15.639 4.121) 16.226 14.864 ( -6.161 8.946 -3.464) 11.401 15.382 ( 5.128 -1.969 -2.323) 5.964 15.475 ( 5.606 -4.495 -5.585) 9.101 ======================= Grid point 273 (94/140) ======================= q-point: ( 0.38 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 4.789 6.565 9.292) 12.345 1.740 ( 4.780 12.431 -0.005) 13.319 1.787 ( 3.405 10.533 5.589) 12.400 1.942 ( -9.275 9.124 6.862) 14.709 2.116 ( 1.961 7.664 -2.446) 8.280 2.349 ( -4.074 4.419 5.123) 7.897 2.425 ( 9.921 1.361 -2.780) 10.393 2.927 ( -7.544 6.381 -6.442) 11.795 3.322 ( -6.487 2.381 2.051) 7.208 3.484 ( -7.601 5.371 -0.595) 9.326 3.733 ( 1.562 -4.257 -1.469) 4.766 3.978 ( -8.187 5.022 -5.064) 10.858 4.026 ( -5.760 -3.499 -4.670) 8.199 4.096 ( -2.565 -3.332 -6.021) 7.344 4.343 ( -1.702 0.392 -2.873) 3.362 4.447 ( -2.407 4.106 -5.680) 7.411 4.723 ( 2.452 -3.485 5.966) 7.332 4.976 ( -6.374 -5.753 2.156) 8.852 5.191 ( -4.748 5.833 1.732) 7.718 5.309 ( -10.017 0.714 2.509) 10.351 6.594 ( 3.270 -9.019 2.911) 10.025 6.866 ( -7.988 -8.028 0.382) 11.331 7.338 ( 1.133 -3.793 2.264) 4.560 7.381 ( -0.199 -1.173 -0.323) 1.233 9.193 ( 8.530 -13.376 13.450) 20.798 9.551 ( -7.965 -5.117 6.781) 11.645 9.805 ( 5.341 -19.513 -2.712) 20.412 10.000 ( -3.735 -8.319 -4.195) 10.038 11.517 ( 6.267 -23.436 3.975) 24.583 11.594 ( 3.256 -22.294 2.287) 22.647 11.926 ( 2.238 -17.170 -0.106) 17.315 12.002 ( -1.801 -18.444 -2.267) 18.670 14.581 ( 2.845 15.608 2.199) 16.017 14.749 ( -5.306 12.272 -1.754) 13.484 15.483 ( 4.622 -3.599 -2.615) 6.415 15.553 ( 1.999 -5.582 -4.873) 7.675 ======================= Grid point 274 (95/140) ======================= q-point: (-0.50 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -8.786 6.606 10.281) 15.051 1.684 ( 8.786 6.606 10.281) 15.051 1.843 ( -2.053 13.243 1.363) 13.470 1.843 ( 2.053 13.243 1.363) 13.470 2.209 ( -7.170 4.186 0.408) 8.312 2.209 ( 7.170 4.186 0.408) 8.312 2.698 ( -14.051 7.269 -2.555) 16.025 2.698 ( 14.051 7.269 -2.555) 16.025 3.318 ( -6.124 2.330 -2.801) 7.126 3.318 ( 6.124 2.330 -2.801) 7.126 3.805 ( -6.141 -4.942 -3.073) 8.460 3.805 ( 6.141 -4.942 -3.073) 8.460 4.030 ( -3.017 -1.406 -1.458) 3.634 4.030 ( 3.017 -1.406 -1.458) 3.634 4.382 ( -3.669 2.898 -6.568) 8.062 4.382 ( 3.669 2.898 -6.568) 8.062 4.825 ( -7.264 -5.144 5.470) 10.447 4.825 ( 7.264 -5.144 5.470) 10.447 5.179 ( -3.084 5.412 1.373) 6.379 5.179 ( 3.084 5.412 1.373) 6.379 6.705 ( -7.389 -9.652 0.936) 12.191 6.705 ( 7.389 -9.652 0.936) 12.191 7.364 ( -1.282 -3.359 -0.042) 3.596 7.364 ( 1.282 -3.359 -0.042) 3.596 9.375 ( -9.261 -9.048 11.261) 17.159 9.375 ( 9.261 -9.048 11.261) 17.159 9.911 ( -4.999 -14.240 -3.067) 15.401 9.911 ( 4.999 -14.240 -3.067) 15.401 11.606 ( -2.122 -22.202 3.395) 22.560 11.606 ( 2.122 -22.202 3.395) 22.560 11.965 ( -1.837 -17.939 -1.677) 18.111 11.965 ( 1.837 -17.939 -1.677) 18.111 14.653 ( -4.250 14.519 0.191) 15.129 14.653 ( 4.250 14.519 0.191) 15.129 15.552 ( -1.985 -5.067 -3.648) 6.552 15.552 ( 1.985 -5.067 -3.648) 6.552 ======================= Grid point 279 (96/140) ======================= q-point: ( 0.00 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 0.000 1.237 1.507) 1.950 1.690 ( 0.000 3.894 12.550) 13.140 1.791 ( 0.000 8.994 -2.814) 9.424 2.053 ( 0.000 15.437 3.639) 15.860 2.397 ( 0.000 7.102 5.439) 8.946 2.569 ( 0.000 -7.699 -4.118) 8.731 2.727 ( 0.000 11.480 -8.224) 14.122 2.879 ( 0.000 -4.519 -6.933) 8.276 3.266 ( 0.000 -2.689 6.438) 6.977 3.896 ( 0.000 6.711 9.250) 11.428 3.909 ( 0.000 4.631 3.032) 5.535 3.985 ( 0.000 -9.871 -15.021) 17.974 4.297 ( 0.000 10.500 -5.232) 11.731 4.532 ( 0.000 7.551 4.394) 8.736 4.758 ( 0.000 3.665 -8.836) 9.566 4.769 ( 0.000 6.474 1.158) 6.576 4.944 ( 0.000 -1.121 7.172) 7.259 5.197 ( 0.000 1.600 -1.686) 2.324 5.569 ( 0.000 -7.889 2.907) 8.407 5.705 ( 0.000 -14.206 -1.522) 14.287 6.884 ( 0.000 8.284 2.972) 8.801 6.977 ( 0.000 8.222 2.538) 8.605 7.343 ( 0.000 2.024 13.100) 13.255 7.390 ( 0.000 -0.344 8.903) 8.910 8.565 ( 0.000 -15.597 8.196) 17.619 8.995 ( 0.000 -29.426 -1.962) 29.491 9.801 ( 0.000 0.190 -1.513) 1.525 10.162 ( 0.000 0.650 -11.793) 11.810 10.732 ( 0.000 -17.980 0.105) 17.980 10.865 ( 0.000 -15.200 -3.078) 15.508 11.491 ( 0.000 -10.357 7.381) 12.718 11.734 ( 0.000 -14.974 -1.571) 15.057 14.776 ( 0.000 9.984 2.857) 10.384 15.100 ( 0.000 -2.764 -7.778) 8.254 15.172 ( 0.000 0.705 2.258) 2.365 15.292 ( 0.000 -1.545 -2.047) 2.565 ======================= Grid point 280 (97/140) ======================= q-point: ( 0.12 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 2.229 2.733 2.808) 4.508 1.736 ( 4.661 3.315 9.545) 11.128 1.788 ( 0.248 8.580 -2.540) 8.952 2.081 ( 2.930 12.856 3.889) 13.748 2.381 ( -1.657 7.608 4.241) 8.866 2.523 ( -4.006 -5.661 -2.061) 7.235 2.594 ( -9.659 7.926 -3.917) 13.094 2.946 ( 4.260 0.768 -8.734) 9.748 3.338 ( 5.439 -4.752 4.019) 8.265 3.853 ( -4.035 5.993 7.040) 10.087 3.879 ( -2.891 5.083 4.616) 7.449 3.985 ( 0.123 -8.078 -13.291) 15.553 4.278 ( -1.907 9.757 -5.066) 11.158 4.552 ( 1.478 7.104 2.621) 7.715 4.663 ( -8.256 2.280 -4.295) 9.582 4.753 ( -4.748 8.467 -1.795) 9.872 4.877 ( -6.747 -1.189 4.285) 8.081 5.091 ( -8.130 -0.623 -0.171) 8.156 5.486 ( -6.693 -5.786 3.399) 9.478 5.615 ( -8.198 -12.233 0.002) 14.726 6.729 ( -9.344 7.460 3.732) 12.526 7.045 ( 0.979 6.247 -0.687) 6.361 7.323 ( -2.814 -1.305 10.381) 10.835 7.386 ( 0.315 0.880 7.242) 7.302 8.603 ( 4.241 -14.418 9.947) 18.022 9.052 ( 5.428 -27.756 -0.405) 28.284 9.764 ( -3.593 0.153 -0.409) 3.619 10.120 ( -4.410 -1.682 -9.789) 10.867 10.796 ( 6.172 -16.154 0.158) 17.294 10.941 ( 6.918 -14.983 -2.992) 16.772 11.510 ( 1.773 -11.228 6.197) 12.947 11.719 ( -1.472 -15.318 -1.485) 15.460 14.784 ( 0.799 10.269 2.705) 10.649 15.062 ( -2.567 1.669 -4.302) 5.281 15.222 ( 3.606 -3.066 -0.721) 4.788 15.320 ( 2.621 -2.446 -2.397) 4.312 ======================= Grid point 281 (98/140) ======================= q-point: ( 0.25 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 1.101 5.911 6.705) 9.005 1.827 ( 3.979 7.125 -1.680) 8.332 1.859 ( 6.489 4.006 4.140) 8.677 2.175 ( 5.901 5.069 2.103) 8.058 2.323 ( -5.359 8.941 1.153) 10.487 2.403 ( -4.529 5.768 1.271) 7.442 2.461 ( -3.589 2.687 1.331) 4.677 3.011 ( 1.632 1.191 -9.621) 9.831 3.417 ( 1.287 -4.837 3.504) 6.110 3.749 ( -5.925 6.481 6.206) 10.753 3.797 ( -5.244 5.378 5.019) 9.034 3.997 ( 0.944 -6.393 -12.350) 13.938 4.196 ( -7.375 5.507 -4.427) 10.214 4.421 ( -13.480 4.521 -6.225) 15.521 4.506 ( -16.940 1.161 -1.781) 17.073 4.581 ( -0.749 6.964 -1.361) 7.136 4.737 ( -4.527 1.357 5.108) 6.959 4.984 ( -3.133 -1.239 1.960) 3.898 5.366 ( -4.648 -0.724 3.733) 6.005 5.424 ( -9.446 -7.350 3.898) 12.588 6.573 ( -5.546 5.145 1.342) 7.683 6.980 ( -7.086 3.395 -2.744) 8.323 7.261 ( -2.451 -5.031 5.635) 7.942 7.374 ( -2.065 -1.968 1.766) 3.355 8.745 ( 9.764 -11.010 13.505) 19.974 9.198 ( 8.841 -23.977 1.895) 25.625 9.658 ( -7.119 -0.471 2.917) 7.707 9.989 ( -8.250 -5.969 -5.272) 11.467 10.960 ( 9.407 -13.634 0.277) 16.567 11.102 ( 8.179 -13.887 -2.376) 16.290 11.553 ( 2.200 -13.166 3.197) 13.726 11.678 ( -2.405 -16.133 -1.567) 16.387 14.809 ( 1.716 10.832 2.269) 11.199 15.011 ( -2.512 5.726 -2.296) 6.661 15.298 ( 3.928 -5.340 -1.566) 6.812 15.382 ( 3.067 -4.726 -3.009) 6.387 ======================= Grid point 282 (99/140) ======================= q-point: ( 0.38 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 5.166 8.196 8.306) 12.761 1.934 ( 3.072 6.500 1.451) 7.334 1.952 ( 4.275 5.936 2.048) 7.596 2.159 ( -5.697 5.495 0.457) 7.928 2.273 ( 0.444 9.935 0.686) 9.968 2.376 ( -3.614 3.685 -2.632) 5.794 2.492 ( 10.690 1.946 5.961) 12.393 2.985 ( -5.502 -0.449 -6.888) 8.827 3.377 ( -3.161 3.525 3.062) 5.639 3.626 ( -6.941 7.850 3.503) 11.049 3.700 ( -2.625 2.040 1.519) 3.655 3.922 ( -12.433 -5.002 -8.575) 15.909 4.054 ( -4.455 0.656 -0.807) 4.575 4.113 ( -8.442 4.433 -7.142) 11.913 4.344 ( -0.923 -2.573 -4.207) 5.017 4.520 ( -5.399 -1.037 -6.968) 8.875 4.719 ( 2.311 5.539 8.845) 10.689 4.908 ( -4.965 2.687 4.481) 7.208 5.284 ( -3.444 0.361 5.348) 6.371 5.300 ( -2.716 0.247 4.171) 4.983 6.527 ( 1.134 2.677 -2.102) 3.587 6.798 ( -10.017 1.294 -4.333) 10.991 7.235 ( -0.186 -7.349 1.677) 7.541 7.312 ( -3.502 -6.439 -1.189) 7.426 8.975 ( 12.639 -7.297 14.648) 20.677 9.395 ( 10.425 -19.536 2.580) 22.293 9.476 ( -10.864 -1.941 7.926) 13.587 9.807 ( -9.596 -10.335 -1.201) 14.154 11.141 ( 8.024 -12.071 0.524) 14.504 11.236 ( 4.413 -12.147 -0.839) 12.950 11.586 ( 0.952 -15.239 -0.211) 15.270 11.630 ( -2.152 -17.083 -2.172) 17.355 14.851 ( 2.469 11.057 1.547) 11.434 14.960 ( -2.669 8.661 -0.789) 9.098 15.373 ( 3.351 -6.637 -2.021) 7.705 15.427 ( 1.168 -6.589 -3.080) 7.366 ======================= Grid point 283 (100/140) ======================= q-point: (-0.50 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -8.274 8.297 6.491) 13.395 1.841 ( 8.274 8.297 6.491) 13.395 2.075 ( -4.796 7.374 0.814) 8.834 2.075 ( 4.796 7.374 0.814) 8.834 2.297 ( -2.902 5.954 -0.294) 6.630 2.297 ( 2.902 5.954 -0.294) 6.630 2.765 ( -14.491 -1.348 0.241) 14.555 2.765 ( 14.491 -1.348 0.241) 14.555 3.438 ( -9.391 9.540 -2.181) 13.563 3.438 ( 9.391 9.540 -2.181) 13.563 3.722 ( -4.824 -2.122 -1.327) 5.435 3.722 ( 4.824 -2.122 -1.327) 5.435 4.030 ( -2.190 0.732 -1.254) 2.628 4.030 ( 2.190 0.732 -1.254) 2.628 4.403 ( -5.470 -4.284 -7.707) 10.377 4.403 ( 5.470 -4.284 -7.707) 10.377 4.800 ( -5.202 5.981 7.536) 10.937 4.800 ( 5.202 5.981 7.536) 10.937 5.264 ( -0.822 1.778 4.592) 4.992 5.264 ( 0.822 1.778 4.592) 4.992 6.616 ( -7.380 1.125 -4.369) 8.650 6.616 ( 7.380 1.125 -4.369) 8.650 7.254 ( -2.057 -8.330 -0.752) 8.613 7.254 ( 2.057 -8.330 -0.752) 8.613 9.234 ( -12.843 -4.336 12.451) 18.406 9.234 ( 12.843 -4.336 12.451) 18.406 9.606 ( -10.417 -14.818 1.456) 18.171 9.606 ( 10.417 -14.818 1.456) 18.171 11.255 ( -2.698 -11.212 0.539) 11.545 11.255 ( 2.698 -11.212 0.539) 11.545 11.600 ( -0.885 -17.013 -2.335) 17.195 11.600 ( 0.885 -17.013 -2.335) 17.195 14.905 ( -2.770 10.424 0.514) 10.799 14.905 ( 2.770 10.424 0.514) 10.799 15.424 ( -1.456 -7.188 -2.613) 7.785 15.424 ( 1.456 -7.188 -2.613) 7.785 ======================= Grid point 288 (101/140) ======================= q-point: ( 0.00 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 0.000 2.700 5.423) 6.058 1.679 ( 0.000 -3.203 8.910) 9.469 2.021 ( 0.000 12.140 -4.095) 12.812 2.228 ( 0.000 -4.409 -4.900) 6.591 2.515 ( 0.000 6.271 5.995) 8.676 2.540 ( 0.000 5.651 4.189) 7.035 2.782 ( 0.000 -3.731 -2.345) 4.407 2.827 ( 0.000 -4.418 1.480) 4.659 3.348 ( 0.000 13.779 -8.076) 15.971 3.698 ( 0.000 -17.131 -13.915) 22.070 3.975 ( 0.000 1.761 4.904) 5.211 3.980 ( 0.000 1.558 7.435) 7.597 4.529 ( 0.000 10.939 -5.576) 12.278 4.678 ( 0.000 2.806 0.960) 2.966 4.734 ( 0.000 -2.092 -1.410) 2.523 4.801 ( 0.000 -2.751 5.276) 5.950 5.056 ( 0.000 9.937 5.224) 11.227 5.221 ( 0.000 -2.887 -0.182) 2.893 5.449 ( 0.000 -3.518 -0.416) 3.542 5.456 ( 0.000 -6.697 -0.213) 6.700 7.100 ( 0.000 11.515 3.960) 12.177 7.168 ( 0.000 8.091 0.908) 8.142 7.331 ( 0.000 -3.684 12.813) 13.332 7.352 ( 0.000 -3.860 8.522) 9.355 8.344 ( 0.000 -4.110 6.852) 7.990 8.479 ( 0.000 -17.864 3.242) 18.156 9.850 ( 0.000 5.199 -2.491) 5.765 10.022 ( 0.000 -10.729 -5.649) 12.125 10.582 ( 0.000 0.342 -8.278) 8.285 10.650 ( 0.000 -6.281 -7.880) 10.077 11.378 ( 0.000 -0.155 6.950) 6.952 11.478 ( 0.000 -9.314 2.755) 9.713 14.939 ( 0.000 6.043 -0.767) 6.092 15.035 ( 0.000 -3.657 -4.159) 5.538 15.194 ( 0.000 1.741 1.408) 2.239 15.244 ( 0.000 -2.763 -0.131) 2.766 ======================= Grid point 289 (102/140) ======================= q-point: ( 0.12 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 3.703 2.532 5.045) 6.751 1.716 ( 3.761 -3.136 7.540) 8.990 2.009 ( -0.876 11.255 -3.795) 11.910 2.199 ( -2.412 -4.652 -3.943) 6.558 2.483 ( -2.024 3.876 6.696) 7.998 2.534 ( -1.818 3.260 4.308) 5.700 2.708 ( -2.746 6.973 0.630) 7.520 2.913 ( 3.903 -8.139 -3.176) 9.569 3.380 ( 3.064 12.366 -7.379) 14.723 3.706 ( 0.813 -15.790 -13.193) 20.592 3.951 ( -2.291 2.112 5.366) 6.205 3.960 ( -1.996 1.430 7.145) 7.555 4.483 ( -4.736 9.394 -5.183) 11.728 4.630 ( -6.565 -3.565 -4.307) 8.623 4.704 ( -2.256 4.510 4.319) 6.639 4.781 ( -4.151 -3.363 2.344) 5.835 4.976 ( -7.132 8.700 4.791) 12.227 5.102 ( -8.921 -1.591 1.173) 9.138 5.385 ( -4.562 -2.773 0.733) 5.389 5.423 ( -3.429 -5.212 0.872) 6.300 6.953 ( -9.654 13.253 3.699) 16.808 7.179 ( -2.742 -1.141 -0.297) 2.984 7.247 ( -6.029 0.276 8.250) 10.222 7.361 ( -1.518 -4.109 5.728) 7.211 8.418 ( 7.444 -2.115 9.303) 12.101 8.568 ( 8.320 -16.936 5.624) 19.690 9.811 ( -3.974 4.924 -1.393) 6.479 9.972 ( -5.056 -9.967 -4.497) 12.047 10.657 ( 7.046 0.296 -7.510) 10.302 10.728 ( 7.210 -6.413 -7.536) 12.243 11.374 ( -0.313 -1.286 6.167) 6.307 11.460 ( -1.745 -9.117 2.583) 9.635 14.954 ( 1.433 6.425 -0.594) 6.610 15.051 ( 1.579 -2.967 -3.941) 5.180 15.199 ( 0.397 1.363 1.366) 1.970 15.256 ( 1.059 -3.461 -0.420) 3.643 ======================= Grid point 290 (103/140) ======================= q-point: ( 0.25 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 5.061 4.589 5.551) 8.802 1.831 ( 7.489 -3.712 3.871) 9.211 2.006 ( 1.013 8.168 -2.657) 8.649 2.150 ( -2.222 -5.220 -2.780) 6.318 2.458 ( 0.033 2.852 7.966) 8.461 2.488 ( -1.902 1.541 4.213) 4.873 2.663 ( -2.857 15.028 -0.049) 15.297 2.946 ( -0.990 -10.174 -4.351) 11.110 3.457 ( 4.282 10.936 -5.905) 13.145 3.726 ( 0.718 -11.103 -8.747) 14.152 3.887 ( -4.143 2.549 5.388) 7.259 3.905 ( -2.977 0.100 3.885) 4.895 4.319 ( -12.251 6.424 -2.483) 14.054 4.430 ( -11.821 -3.194 -1.772) 12.372 4.526 ( -16.705 1.512 -4.471) 17.359 4.588 ( -11.437 -4.686 -4.022) 12.997 4.887 ( 0.423 11.051 8.282) 13.817 5.025 ( 0.781 0.129 5.500) 5.557 5.296 ( -4.400 -1.206 3.600) 5.811 5.348 ( -3.438 -3.154 2.692) 5.387 6.777 ( -7.046 13.890 0.360) 15.579 7.074 ( -7.030 -11.080 3.932) 13.699 7.108 ( -7.179 5.987 -4.169) 10.235 7.273 ( -6.809 -7.414 0.003) 10.066 8.629 ( 13.020 0.467 13.016) 18.416 8.784 ( 12.645 -14.674 8.706) 21.237 9.690 ( -8.168 3.941 2.026) 9.293 9.823 ( -9.490 -8.591 -0.967) 12.838 10.835 ( 9.967 0.151 -5.796) 11.531 10.905 ( 9.573 -6.077 -6.387) 13.014 11.366 ( -0.664 -4.068 3.658) 5.511 11.413 ( -2.875 -8.536 1.603) 9.148 14.994 ( 2.494 7.346 -0.207) 7.761 15.090 ( 2.018 0.056 -3.175) 3.762 15.209 ( 0.698 -0.942 1.008) 1.546 15.278 ( 0.945 -5.133 -0.992) 5.312 ======================= Grid point 291 (104/140) ======================= q-point: ( 0.38 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 7.365 8.227 4.690) 11.997 1.991 ( 7.240 -2.066 1.313) 7.643 2.051 ( 2.802 3.634 -0.703) 4.643 2.116 ( -0.945 -3.916 -1.788) 4.407 2.460 ( -0.853 3.693 3.416) 5.102 2.500 ( 4.067 -0.298 6.328) 7.528 2.580 ( -4.841 14.859 1.690) 15.719 2.860 ( -7.770 -11.146 -1.352) 13.655 3.540 ( 3.950 11.220 -4.613) 12.758 3.713 ( -1.565 -2.351 0.096) 2.826 3.779 ( -5.854 3.964 2.096) 7.374 3.830 ( -6.853 -2.929 -3.959) 8.439 4.092 ( -6.546 3.448 -0.112) 7.400 4.183 ( -9.161 -0.642 -3.075) 9.684 4.255 ( -8.735 -0.927 -6.101) 10.695 4.378 ( -9.252 -8.798 -5.685) 13.976 4.941 ( 3.980 12.330 8.496) 15.493 5.058 ( 1.029 6.169 5.713) 8.471 5.219 ( -2.473 -2.907 6.748) 7.752 5.285 ( -3.028 -3.866 4.404) 6.596 6.694 ( -0.930 12.913 -3.788) 13.489 6.900 ( -9.223 7.158 -3.593) 12.215 7.010 ( -2.401 -13.277 -3.566) 13.956 7.123 ( -7.185 -10.954 -2.968) 13.433 8.914 ( 14.909 1.733 13.829) 20.409 9.057 ( 14.195 -12.190 9.370) 20.926 9.484 ( -12.196 2.951 7.099) 14.416 9.603 ( -12.205 -8.534 3.611) 15.325 11.029 ( 8.810 0.263 -3.781) 9.591 11.083 ( 7.534 -3.943 -4.320) 9.538 11.339 ( -2.345 -7.489 0.001) 7.848 11.347 ( -3.345 -8.606 -0.406) 9.242 15.048 ( 2.748 8.316 0.078) 8.759 15.116 ( 0.190 6.067 -1.437) 6.238 15.231 ( 1.588 -6.172 -0.296) 6.380 15.286 ( -0.275 -6.945 -1.390) 7.088 ======================= Grid point 292 (105/140) ======================= q-point: (-0.50 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( -5.256 7.109 1.950) 9.054 2.004 ( 5.256 7.109 1.950) 9.054 2.111 ( -1.459 -2.667 -0.765) 3.135 2.111 ( 1.459 -2.667 -0.765) 3.135 2.474 ( -3.103 9.887 3.314) 10.880 2.474 ( 3.103 9.887 3.314) 10.880 2.662 ( -10.269 -7.792 3.375) 13.325 2.662 ( 10.269 -7.792 3.375) 13.325 3.641 ( -6.988 7.886 -3.510) 11.106 3.641 ( 6.988 7.886 -3.510) 11.106 3.713 ( -1.341 -0.102 -0.510) 1.438 3.713 ( 1.341 -0.102 -0.510) 1.438 4.070 ( -3.418 4.168 -1.935) 5.727 4.070 ( 3.418 4.168 -1.935) 5.727 4.228 ( -5.159 -10.159 -5.877) 12.820 4.228 ( 5.159 -10.159 -5.877) 12.820 5.025 ( -3.799 12.635 7.098) 14.982 5.025 ( 3.799 12.635 7.098) 14.982 5.226 ( -2.535 -5.894 6.387) 9.053 5.226 ( 2.535 -5.894 6.387) 9.053 6.743 ( -5.675 10.819 -5.878) 13.557 6.743 ( 5.675 10.819 -5.878) 13.557 7.016 ( -3.033 -14.005 -3.721) 14.805 7.016 ( 3.033 -14.005 -3.721) 14.805 9.212 ( -14.360 2.458 11.538) 18.584 9.212 ( 14.360 2.458 11.538) 18.584 9.341 ( -13.697 -10.100 7.510) 18.601 9.341 ( 13.697 -10.100 7.510) 18.601 11.157 ( -2.224 1.497 -1.939) 3.309 11.157 ( 2.224 1.497 -1.939) 3.309 11.298 ( -0.855 -11.551 -2.737) 11.902 11.298 ( 0.855 -11.551 -2.737) 11.902 15.097 ( -1.908 8.608 -0.132) 8.818 15.097 ( 1.908 8.608 -0.132) 8.818 15.266 ( -1.585 -7.992 -1.312) 8.252 15.266 ( 1.585 -7.992 -1.312) 8.252 ======================= Grid point 351 (106/140) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.000 0.000 10.031) 10.031 0.895 ( 0.000 0.000 -7.899) 7.899 1.059 ( 0.000 0.000 18.774) 18.774 1.424 ( 0.000 0.000 -17.992) 17.992 2.116 ( 0.000 0.000 30.098) 30.098 2.162 ( 0.000 0.000 0.397) 0.397 2.176 ( 0.000 0.000 -1.062) 1.062 2.654 ( 0.000 0.000 -23.948) 23.948 2.938 ( 0.000 0.000 17.759) 17.759 3.217 ( 0.000 0.000 -10.094) 10.094 3.668 ( 0.000 0.000 0.234) 0.234 3.729 ( 0.000 0.000 -6.735) 6.735 4.152 ( 0.000 0.000 17.543) 17.543 4.367 ( 0.000 0.000 5.171) 5.171 4.496 ( 0.000 0.000 -7.239) 7.239 4.498 ( 0.000 0.000 -16.774) 16.774 5.274 ( 0.000 0.000 4.640) 4.640 5.275 ( 0.000 0.000 5.240) 5.240 5.359 ( 0.000 0.000 -3.367) 3.367 5.378 ( 0.000 0.000 -5.443) 5.443 7.019 ( 0.000 0.000 3.724) 3.724 7.027 ( 0.000 0.000 2.455) 2.455 8.370 ( 0.000 0.000 6.741) 6.741 8.514 ( 0.000 0.000 -7.068) 7.068 9.562 ( 0.000 0.000 6.154) 6.154 9.719 ( 0.000 0.000 -9.431) 9.431 11.027 ( 0.000 0.000 16.356) 16.356 11.339 ( 0.000 0.000 -14.796) 14.796 12.676 ( 0.000 0.000 3.838) 3.838 12.747 ( 0.000 0.000 -3.351) 3.351 12.864 ( 0.000 0.000 2.735) 2.735 12.932 ( 0.000 0.000 -4.019) 4.019 13.258 ( 0.000 0.000 9.656) 9.656 13.450 ( 0.000 0.000 -9.541) 9.541 15.040 ( 0.000 0.000 0.814) 0.814 15.052 ( 0.000 0.000 -0.433) 0.433 ======================= Grid point 352 (107/140) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 6.040 0.000 7.912) 9.954 0.929 ( 3.163 0.000 -6.619) 7.336 1.088 ( 3.139 0.000 16.496) 16.792 1.416 ( -0.671 0.000 -16.306) 16.320 2.138 ( 2.070 0.000 27.036) 27.116 2.162 ( 0.009 0.000 0.427) 0.428 2.176 ( 0.020 0.000 -1.050) 1.050 2.568 ( -8.190 0.000 -10.749) 13.514 2.856 ( -4.531 0.000 11.204) 12.085 3.228 ( -3.080 0.000 -20.546) 20.776 3.628 ( 0.434 0.000 7.240) 7.253 3.763 ( 1.569 0.000 -5.122) 5.357 4.189 ( 3.651 0.000 16.880) 17.271 4.471 ( 7.822 0.000 0.956) 7.880 4.519 ( 2.098 0.000 -15.823) 15.961 4.556 ( 5.796 0.000 -6.697) 8.857 5.139 ( -12.881 0.000 4.947) 13.798 5.226 ( -13.170 0.000 -3.814) 13.711 5.244 ( -2.933 0.000 4.593) 5.449 5.350 ( -2.757 0.000 -5.627) 6.266 6.931 ( -3.243 0.000 9.947) 10.462 7.063 ( 1.364 0.000 -3.264) 3.537 8.388 ( 1.797 0.000 10.090) 10.249 8.587 ( 5.316 0.000 -8.805) 10.285 9.650 ( 8.261 0.000 7.467) 11.136 9.862 ( 12.281 0.000 -12.632) 17.618 11.026 ( -0.100 0.000 15.233) 15.233 11.312 ( -2.564 0.000 -13.359) 13.603 12.575 ( -8.486 0.000 5.871) 10.319 12.677 ( -6.447 0.000 -4.223) 7.707 12.886 ( 2.069 0.000 2.534) 3.271 12.950 ( 1.687 0.000 -3.784) 4.143 13.272 ( 1.355 0.000 8.622) 8.727 13.448 ( -0.244 0.000 -8.894) 8.898 15.047 ( 4.647 0.000 8.697) 9.861 15.220 ( 10.668 0.000 -9.424) 14.234 ======================= Grid point 353 (108/140) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 7.302 0.000 4.248) 8.447 1.008 ( 4.297 0.000 -3.928) 5.822 1.199 ( 8.138 0.000 10.465) 13.257 1.416 ( 1.293 0.000 -10.962) 11.038 2.162 ( 0.042 0.000 0.423) 0.425 2.176 ( -0.085 0.000 -0.944) 0.948 2.179 ( 1.020 0.000 17.795) 17.825 2.372 ( -10.471 0.000 3.072) 10.913 2.791 ( -1.810 0.000 7.343) 7.562 3.118 ( -5.601 0.000 -19.155) 19.957 3.685 ( 3.820 0.000 4.188) 5.669 3.792 ( 1.706 0.000 -5.341) 5.607 4.295 ( 6.750 0.000 14.900) 16.358 4.577 ( 3.435 0.000 -12.720) 13.176 4.581 ( -0.899 0.000 1.049) 1.382 4.669 ( 1.136 0.000 -7.517) 7.602 4.818 ( -15.936 0.000 3.037) 16.223 4.905 ( -12.492 0.000 -5.435) 13.623 5.162 ( -5.009 0.000 4.077) 6.458 5.270 ( -5.051 0.000 -6.120) 7.935 6.956 ( 5.849 0.000 11.861) 13.225 7.125 ( 5.130 0.000 -4.996) 7.161 8.429 ( 2.020 0.000 13.403) 13.554 8.663 ( 1.464 0.000 -8.011) 8.143 9.852 ( 10.868 0.000 7.890) 13.430 10.113 ( 10.673 0.000 -16.266) 19.455 11.027 ( 0.346 0.000 12.051) 12.056 11.244 ( -4.039 0.000 -9.512) 10.334 12.405 ( -7.291 0.000 7.276) 10.300 12.525 ( -7.850 0.000 -4.450) 9.023 12.939 ( 3.025 0.000 1.869) 3.556 12.991 ( 2.158 0.000 -3.211) 3.869 13.308 ( 2.128 0.000 5.952) 6.321 13.440 ( -0.622 0.000 -7.075) 7.102 15.190 ( 8.546 0.000 10.524) 13.556 15.411 ( 7.394 0.000 -12.187) 14.255 ======================= Grid point 354 (109/140) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 4.748 0.000 1.641) 5.024 1.083 ( 2.800 0.000 -1.553) 3.202 1.398 ( 10.447 0.000 3.608) 11.052 1.481 ( 4.684 0.000 -4.730) 6.657 2.146 ( -4.198 0.000 8.984) 9.917 2.164 ( 0.127 0.000 0.220) 0.254 2.171 ( -8.766 0.000 7.794) 11.730 2.173 ( -0.227 0.000 -0.651) 0.689 2.810 ( 3.903 0.000 6.866) 7.898 3.025 ( -4.360 0.000 -12.300) 13.050 3.766 ( 4.849 0.000 2.033) 5.258 3.849 ( 4.153 0.000 -5.160) 6.623 4.316 ( -17.586 0.000 1.225) 17.629 4.377 ( -18.473 0.000 -4.788) 19.084 4.449 ( 8.190 0.000 11.508) 14.124 4.636 ( 1.493 0.000 -5.759) 5.949 4.795 ( 4.327 0.000 -1.445) 4.562 4.868 ( 1.376 0.000 -7.848) 7.967 5.065 ( -3.660 0.000 1.077) 3.815 5.157 ( -5.900 0.000 -6.611) 8.860 7.125 ( 9.451 0.000 9.474) 13.382 7.240 ( 4.945 0.000 -1.895) 5.295 8.470 ( 2.391 0.000 12.233) 12.464 8.637 ( -3.759 0.000 -2.564) 4.551 10.057 ( 9.099 0.000 2.795) 9.518 10.243 ( 1.988 0.000 -14.038) 14.178 11.044 ( 1.488 0.000 7.303) 7.453 11.160 ( -4.051 0.000 -4.211) 5.844 12.308 ( -2.198 0.000 5.121) 5.573 12.388 ( -5.468 0.000 -2.609) 6.059 12.996 ( 2.437 0.000 0.858) 2.584 13.026 ( 1.101 0.000 -2.049) 2.326 13.352 ( 2.188 0.000 2.499) 3.322 13.422 ( -1.166 0.000 -4.364) 4.517 15.356 ( 7.502 0.000 6.339) 9.822 15.500 ( 1.419 0.000 -8.187) 8.309 ======================= Grid point 355 (110/140) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.705 0.000 0.054) 0.707 1.107 ( 0.705 0.000 0.054) 0.707 1.537 ( -1.511 0.000 -1.216) 1.939 1.537 ( 1.511 0.000 -1.216) 1.939 2.074 ( -0.367 0.000 8.818) 8.825 2.074 ( 0.367 0.000 8.818) 8.825 2.168 ( -0.236 0.000 -0.199) 0.308 2.168 ( 0.236 0.000 -0.199) 0.308 2.920 ( -6.052 0.000 -2.226) 6.448 2.920 ( 6.052 0.000 -2.226) 6.448 3.889 ( -4.831 0.000 1.023) 4.939 3.889 ( 4.831 0.000 1.023) 4.939 4.116 ( -3.928 0.000 -5.091) 6.430 4.116 ( 3.928 0.000 -5.091) 6.430 4.597 ( -5.543 0.000 5.228) 7.619 4.597 ( 5.543 0.000 5.228) 7.619 4.862 ( -2.009 0.000 -4.826) 5.227 4.862 ( 2.009 0.000 -4.826) 5.227 5.058 ( -3.077 0.000 -5.110) 5.965 5.058 ( 3.077 0.000 -5.110) 5.965 7.266 ( -3.204 0.000 4.220) 5.298 7.266 ( 3.204 0.000 4.220) 5.298 8.542 ( -4.780 0.000 5.636) 7.390 8.542 ( 4.780 0.000 5.636) 7.390 10.204 ( -5.216 0.000 -6.253) 8.142 10.204 ( 5.216 0.000 -6.253) 8.142 11.089 ( -2.959 0.000 1.646) 3.386 11.089 ( 2.959 0.000 1.646) 3.386 12.311 ( -2.172 0.000 1.021) 2.401 12.311 ( 2.172 0.000 1.021) 2.401 13.030 ( -0.772 0.000 -0.520) 0.931 13.030 ( 0.772 0.000 -0.520) 0.931 13.393 ( -1.766 0.000 -1.073) 2.066 13.393 ( 1.766 0.000 -1.073) 2.066 15.473 ( -3.845 0.000 -0.955) 3.962 15.473 ( 3.845 0.000 -0.955) 3.962 ======================= Grid point 360 (111/140) ======================= q-point: ( 0.00 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 12.134 4.877) 13.077 0.892 ( 0.000 1.053 4.210) 4.339 1.111 ( 0.000 6.115 6.426) 8.870 1.353 ( 0.000 -3.995 -14.532) 15.071 2.073 ( 0.000 0.969 25.287) 25.305 2.348 ( 0.000 14.046 -2.026) 14.191 2.486 ( 0.000 18.411 0.543) 18.419 2.680 ( 0.000 3.308 -19.467) 19.746 2.961 ( 0.000 4.239 16.762) 17.290 3.249 ( 0.000 2.969 -11.539) 11.914 3.662 ( 0.000 -0.432 4.402) 4.423 3.722 ( 0.000 -0.210 -4.048) 4.053 4.005 ( 0.000 -9.855 12.849) 16.193 4.305 ( 0.000 -11.952 -15.004) 19.182 4.413 ( 0.000 2.286 4.891) 5.399 4.568 ( 0.000 1.685 -10.281) 10.419 5.252 ( 0.000 -1.720 3.673) 4.056 5.312 ( 0.000 -0.042 -1.352) 1.352 5.445 ( 0.000 8.465 -0.545) 8.482 5.456 ( 0.000 7.965 -0.955) 8.022 7.031 ( 0.000 1.008 4.042) 4.166 7.043 ( 0.000 1.496 2.427) 2.851 8.228 ( 0.000 -13.309 4.905) 14.184 8.313 ( 0.000 -17.843 -2.758) 18.055 9.573 ( 0.000 1.486 4.745) 4.973 9.701 ( 0.000 -0.798 -7.973) 8.013 10.752 ( 0.000 -22.400 16.129) 27.602 11.047 ( 0.000 -22.407 -12.780) 25.796 12.635 ( 0.000 -7.388 2.826) 7.910 12.702 ( 0.000 -8.616 -4.297) 9.629 12.835 ( 0.000 -5.634 2.467) 6.151 12.900 ( 0.000 -5.954 -4.044) 7.198 13.467 ( 0.000 20.928 14.034) 25.198 13.763 ( 0.000 27.882 -15.869) 32.082 15.038 ( 0.000 0.420 0.311) 0.523 15.048 ( 0.000 0.100 -0.452) 0.463 ======================= Grid point 361 (112/140) ======================= q-point: ( 0.12 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 4.747 9.430 4.863) 11.623 0.941 ( 4.880 3.168 2.631) 6.386 1.141 ( 3.086 6.379 5.967) 9.264 1.358 ( 0.614 -3.112 -13.085) 13.464 2.091 ( 1.606 0.628 22.685) 22.750 2.342 ( -0.758 13.345 -2.287) 13.560 2.458 ( -2.662 16.918 0.810) 17.145 2.585 ( -8.438 2.869 -7.328) 11.538 2.896 ( -4.186 5.298 10.572) 12.545 3.228 ( -4.243 0.295 -17.593) 18.100 3.657 ( 1.854 3.075 6.263) 7.219 3.756 ( 1.997 -0.588 -2.420) 3.192 4.032 ( 2.624 -11.112 12.984) 17.290 4.319 ( 1.508 -12.312 -13.759) 18.525 4.502 ( 7.146 0.266 0.392) 7.162 4.600 ( 2.990 0.308 -8.751) 9.253 5.212 ( -5.750 -0.082 3.797) 6.891 5.245 ( -6.380 3.393 1.259) 7.335 5.337 ( -11.969 9.057 -1.359) 15.070 5.362 ( -5.751 3.289 -3.758) 7.616 6.953 ( -2.705 2.048 9.713) 10.289 7.079 ( 1.604 1.570 -2.920) 3.682 8.236 ( 1.163 -14.403 8.578) 16.804 8.387 ( 5.116 -18.039 -5.605) 19.571 9.650 ( 7.290 0.389 6.150) 9.546 9.824 ( 10.633 -2.427 -10.263) 14.976 10.739 ( -1.226 -22.929 15.057) 27.458 11.011 ( -3.383 -22.425 -11.662) 25.501 12.620 ( -1.157 -4.363 2.748) 5.284 12.684 ( -1.641 -5.276 -3.808) 6.710 12.859 ( 2.314 -5.762 3.350) 7.055 12.945 ( 3.898 -4.462 -5.136) 7.840 13.408 ( -5.168 17.759 13.327) 22.797 13.677 ( -7.236 23.540 -13.651) 28.158 15.065 ( 5.777 2.020 7.039) 9.327 15.214 ( 10.918 -0.215 -8.507) 13.842 ======================= Grid point 362 (113/140) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 6.553 5.767 4.511) 9.826 1.073 ( 7.278 7.153 -1.144) 10.269 1.241 ( 6.899 5.853 5.028) 10.350 1.388 ( 2.751 -0.736 -8.730) 9.183 2.123 ( 1.146 -0.044 16.220) 16.261 2.306 ( -3.057 9.021 -2.098) 9.754 2.376 ( -6.722 7.893 4.012) 11.117 2.406 ( -7.179 8.985 1.172) 11.560 2.831 ( -1.904 4.725 6.938) 8.607 3.116 ( -5.230 0.476 -16.645) 17.454 3.719 ( 3.438 3.294 2.813) 5.531 3.795 ( 2.128 0.304 -3.552) 4.152 4.103 ( 3.937 -12.647 12.228) 18.027 4.352 ( 0.855 -12.751 -11.349) 17.092 4.631 ( 4.457 -1.564 -3.001) 5.596 4.666 ( 2.365 -3.158 -5.652) 6.893 4.964 ( -14.083 8.439 1.243) 16.465 5.002 ( -18.063 9.739 -1.865) 20.606 5.159 ( -4.383 0.127 3.409) 5.554 5.260 ( -4.876 -0.645 -5.924) 7.700 6.982 ( 5.628 2.383 11.469) 12.996 7.143 ( 4.994 1.725 -4.557) 6.977 8.263 ( 1.189 -15.927 11.662) 19.776 8.457 ( 1.126 -19.016 -6.360) 20.083 9.831 ( 9.912 -1.700 7.110) 12.316 10.048 ( 9.951 -4.993 -12.837) 16.992 10.711 ( -1.264 -24.129 11.857) 26.915 10.922 ( -5.165 -22.423 -8.798) 24.635 12.600 ( -0.715 3.293 2.376) 4.123 12.647 ( -1.851 1.533 -2.024) 3.142 12.923 ( 3.848 -5.522 4.494) 8.093 13.036 ( 4.872 0.827 -6.705) 8.329 13.297 ( -5.217 7.888 11.462) 14.860 13.522 ( -7.501 14.986 -10.882) 19.981 15.225 ( 9.074 3.181 8.510) 12.840 15.415 ( 8.084 0.406 -10.905) 13.581 ======================= Grid point 363 (114/140) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 6.138 7.861 2.940) 10.398 1.198 ( 4.605 10.018 -1.147) 11.085 1.405 ( 8.505 1.712 1.896) 8.880 1.469 ( 4.696 0.844 -4.243) 6.385 2.119 ( -1.876 -0.417 11.283) 11.445 2.183 ( -7.605 1.752 8.383) 11.453 2.270 ( -2.689 7.921 -0.639) 8.389 2.294 ( -4.734 8.127 -1.251) 9.488 2.841 ( 3.071 3.486 5.007) 6.831 3.029 ( -4.092 0.960 -11.785) 12.512 3.792 ( 4.254 2.344 1.306) 5.030 3.855 ( 3.883 0.581 -4.090) 5.669 4.141 ( -1.779 -9.986 6.977) 12.311 4.286 ( -8.472 -6.672 -7.109) 12.917 4.604 ( -4.527 4.809 1.851) 6.859 4.677 ( -1.963 1.323 -5.403) 5.899 4.741 ( -3.868 -1.714 1.628) 4.533 4.806 ( -2.782 -3.428 -5.403) 6.978 5.093 ( -1.657 1.633 0.383) 2.358 5.167 ( -4.209 0.550 -5.999) 7.349 7.143 ( 8.937 1.531 9.348) 13.023 7.253 ( 4.693 1.273 -1.573) 5.111 8.285 ( 1.396 -17.717 10.240) 20.511 8.427 ( -3.732 -19.617 -2.711) 20.152 10.019 ( 8.403 -3.528 3.833) 9.887 10.178 ( 2.548 -5.644 -10.343) 12.055 10.701 ( 0.519 -24.875 6.269) 25.658 10.818 ( -4.912 -22.810 -4.886) 23.839 12.592 ( -0.068 9.761 2.018) 9.967 12.616 ( -1.231 8.125 -0.121) 8.219 13.007 ( 4.447 -3.196 5.471) 7.741 13.124 ( 2.675 14.954 -3.307) 15.547 13.218 ( -1.692 -11.411 4.618) 12.426 13.385 ( -6.248 6.244 -9.097) 12.680 15.396 ( 7.429 3.336 5.050) 9.582 15.519 ( 2.211 1.587 -7.395) 7.880 ======================= Grid point 364 (115/140) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -1.139 11.120 1.069) 11.229 1.236 ( 1.139 11.120 1.069) 11.229 1.519 ( -1.440 -0.787 -1.607) 2.297 1.519 ( 1.440 -0.787 -1.607) 2.297 2.088 ( -1.204 1.840 10.165) 10.400 2.088 ( 1.204 1.840 10.165) 10.400 2.243 ( -0.310 5.611 -0.971) 5.702 2.243 ( 0.310 5.611 -0.971) 5.702 2.934 ( -5.316 1.716 -3.264) 6.470 2.934 ( 5.316 1.716 -3.264) 6.470 3.888 ( -3.401 -0.069 0.778) 3.489 3.888 ( 3.401 -0.069 0.778) 3.489 4.113 ( -4.629 -0.630 -4.035) 6.173 4.113 ( 4.629 -0.630 -4.035) 6.173 4.609 ( -3.641 1.338 4.081) 5.630 4.609 ( 3.641 1.338 4.081) 5.630 4.755 ( -2.628 -8.065 -5.483) 10.100 4.755 ( 2.628 -8.065 -5.483) 10.100 5.101 ( -2.159 2.236 -3.897) 4.985 5.101 ( 2.159 2.236 -3.897) 4.985 7.277 ( -3.133 1.003 4.421) 5.511 7.277 ( 3.133 1.003 4.421) 5.511 8.338 ( -4.116 -19.211 4.013) 20.052 8.338 ( 4.116 -19.211 4.013) 20.052 10.153 ( -4.502 -4.892 -3.128) 7.347 10.153 ( 4.502 -4.892 -3.128) 7.347 10.736 ( -3.015 -24.027 -0.058) 24.215 10.736 ( 3.015 -24.027 -0.058) 24.215 12.598 ( -0.597 11.332 1.315) 11.424 12.598 ( 0.597 11.332 1.315) 11.424 13.093 ( -3.863 4.970 6.116) 8.777 13.093 ( 3.863 4.970 6.116) 8.777 13.271 ( -5.051 -3.840 -7.503) 9.826 13.271 ( 5.051 -3.840 -7.503) 9.826 15.506 ( -3.305 2.723 -1.136) 4.430 15.506 ( 3.305 2.723 -1.136) 4.430 ======================= Grid point 369 (116/140) ======================= q-point: ( 0.00 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.000 9.105 8.900) 12.732 1.144 ( 0.000 13.660 -3.727) 14.159 1.308 ( 0.000 12.410 0.465) 12.418 1.347 ( 0.000 4.967 -4.659) 6.810 2.128 ( 0.000 3.951 21.088) 21.455 2.536 ( 0.000 3.244 -17.816) 18.109 2.667 ( 0.000 -0.274 10.929) 10.933 2.821 ( 0.000 7.115 -6.325) 9.520 3.227 ( 0.000 17.820 6.699) 19.038 3.357 ( 0.000 9.061 -7.585) 11.817 3.674 ( 0.000 3.486 9.013) 9.664 3.749 ( 0.000 3.396 0.981) 3.535 3.860 ( 0.000 -3.324 1.039) 3.482 4.056 ( 0.000 -10.950 -16.800) 20.054 4.443 ( 0.000 0.833 4.214) 4.296 4.585 ( 0.000 0.145 -9.028) 9.029 5.210 ( 0.000 -2.342 3.482) 4.196 5.280 ( 0.000 -2.348 -3.458) 4.180 5.640 ( 0.000 9.126 1.182) 9.202 5.657 ( 0.000 10.515 -0.684) 10.537 7.049 ( 0.000 0.178 5.242) 5.245 7.081 ( 0.000 1.834 1.993) 2.708 7.878 ( 0.000 -18.701 1.782) 18.786 7.880 ( 0.000 -21.901 2.386) 22.031 9.636 ( 0.000 4.693 1.976) 5.092 9.711 ( 0.000 1.708 -5.500) 5.759 10.238 ( 0.000 -26.318 16.503) 31.064 10.545 ( 0.000 -25.900 -13.413) 29.168 12.380 ( 0.000 -17.349 1.454) 17.410 12.405 ( 0.000 -20.145 -1.125) 20.177 12.582 ( 0.000 -17.381 3.404) 17.711 12.658 ( 0.000 -15.734 -4.213) 16.289 13.967 ( 0.000 24.100 16.359) 29.128 14.339 ( 0.000 24.104 -21.292) 32.162 15.077 ( 0.000 2.814 0.202) 2.821 15.081 ( 0.000 3.885 -0.617) 3.934 ======================= Grid point 370 (117/140) ======================= q-point: ( 0.12 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 3.100 8.189 8.091) 11.922 1.172 ( 2.629 11.087 -5.011) 12.448 1.339 ( 2.933 11.179 0.982) 11.599 1.383 ( 3.820 8.133 -3.225) 9.547 2.136 ( 0.608 3.331 19.320) 19.614 2.492 ( -4.569 1.003 -12.271) 13.132 2.622 ( -3.928 1.841 9.058) 10.044 2.772 ( -4.771 8.323 -5.138) 10.883 3.162 ( -5.824 17.859 5.392) 19.543 3.299 ( -4.798 9.484 -8.295) 13.482 3.724 ( 3.636 -1.266 8.139) 9.004 3.767 ( 2.077 6.209 1.127) 6.643 3.862 ( 0.507 -3.582 0.998) 3.753 4.069 ( 1.334 -10.806 -15.985) 19.341 4.487 ( 3.642 -1.400 1.587) 4.213 4.585 ( -0.085 -1.279 -7.480) 7.589 5.167 ( -4.328 -3.094 4.100) 6.716 5.243 ( -3.555 -2.402 -3.261) 5.389 5.511 ( -11.183 8.624 1.783) 14.234 5.557 ( -10.508 10.806 -2.752) 15.322 7.000 ( -1.442 1.749 9.576) 9.840 7.121 ( 2.391 2.134 -2.458) 4.038 7.846 ( -1.037 -21.544 6.881) 22.640 7.944 ( 2.969 -22.589 -2.474) 22.917 9.681 ( 4.589 2.749 4.019) 6.691 9.800 ( 7.477 0.153 -7.047) 10.276 10.228 ( -0.838 -25.394 15.633) 29.832 10.521 ( -2.216 -24.853 -12.889) 28.084 12.389 ( 1.780 -17.319 2.773) 17.630 12.444 ( 2.801 -17.494 -2.696) 17.921 12.600 ( 1.651 -17.608 4.299) 18.200 12.689 ( 2.793 -17.375 -4.294) 18.114 13.902 ( -5.716 25.201 14.315) 29.541 14.216 ( -10.062 24.360 -16.995) 31.361 15.135 ( 6.837 4.593 3.474) 8.939 15.226 ( 10.377 1.425 -6.013) 12.078 ======================= Grid point 371 (118/140) ======================= q-point: ( 0.25 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 7.025 6.776 5.862) 11.385 1.244 ( 4.809 6.393 -5.734) 9.842 1.421 ( 4.967 10.747 3.681) 12.398 1.496 ( 6.854 11.811 -3.307) 14.050 2.140 ( -0.579 1.250 15.913) 15.973 2.368 ( -6.826 0.753 0.566) 6.891 2.523 ( -5.968 3.676 2.747) 7.528 2.636 ( -8.414 8.776 -3.878) 12.761 3.037 ( -5.475 14.749 4.675) 16.413 3.197 ( -5.034 8.988 -10.418) 14.652 3.786 ( 2.731 -0.731 4.461) 5.281 3.823 ( 2.818 5.083 -1.065) 5.909 3.899 ( 3.349 -5.346 3.399) 7.166 4.108 ( 2.211 -10.306 -13.462) 17.098 4.551 ( 1.830 -5.520 -1.707) 6.061 4.577 ( -0.851 -4.353 -4.292) 6.172 5.025 ( -10.220 -1.963 5.907) 11.967 5.137 ( -7.980 -0.353 -4.518) 9.177 5.244 ( -13.517 7.488 1.513) 15.527 5.309 ( -10.488 7.654 -4.383) 13.704 7.035 ( 4.918 1.909 11.164) 12.347 7.191 ( 4.766 2.713 -4.158) 6.881 7.822 ( -1.490 -24.794 9.153) 26.472 7.969 ( -0.863 -25.818 -4.725) 26.261 9.800 ( 6.578 -1.055 6.341) 9.197 9.954 ( 6.641 -4.271 -6.952) 10.520 10.216 ( -0.042 -22.352 11.795) 25.273 10.463 ( -3.385 -22.117 -11.429) 25.124 12.453 ( 4.158 -14.778 2.377) 15.535 12.499 ( 2.533 -14.040 -2.235) 14.440 12.642 ( 2.489 -19.145 6.119) 20.252 12.754 ( 3.236 -20.827 -4.325) 21.516 13.778 ( -5.765 27.780 10.024) 30.090 14.005 ( -10.136 25.729 -12.135) 30.199 15.303 ( 8.938 3.889 4.574) 10.767 15.426 ( 8.571 0.517 -7.977) 11.721 ======================= Grid point 372 (119/140) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 9.578 6.746 4.243) 12.460 1.379 ( 8.543 4.747 -3.713) 10.456 1.507 ( 2.377 10.218 5.101) 11.665 1.609 ( 2.636 11.023 -5.164) 12.455 2.116 ( -0.694 -0.006 15.020) 15.036 2.252 ( -4.508 4.854 7.385) 9.921 2.391 ( -6.316 2.547 -1.022) 6.886 2.459 ( -8.422 7.708 -3.239) 11.868 2.974 ( -0.504 9.389 1.493) 9.521 3.099 ( -4.760 6.387 -10.060) 12.832 3.840 ( 2.687 0.914 1.291) 3.118 3.876 ( 2.171 2.040 -2.000) 3.588 3.979 ( 4.377 -5.262 3.709) 7.785 4.132 ( -0.553 -7.686 -9.661) 12.358 4.541 ( -1.782 -7.705 -1.124) 7.988 4.556 ( -1.512 -8.228 -2.646) 8.774 4.808 ( -9.006 4.067 3.506) 10.486 4.883 ( -12.616 7.805 -3.908) 15.342 5.110 ( -1.946 0.084 0.863) 2.131 5.171 ( -4.337 0.229 -4.897) 6.546 7.172 ( 7.775 0.421 9.969) 12.650 7.291 ( 4.006 2.285 -1.211) 4.768 7.791 ( -0.995 -28.156 6.825) 28.989 7.910 ( -4.589 -27.884 -4.046) 28.547 9.924 ( 5.393 -5.352 6.739) 10.155 10.032 ( 0.988 -9.200 0.456) 9.264 10.242 ( 2.747 -17.517 1.400) 17.786 10.390 ( -3.863 -18.788 -9.249) 21.295 12.530 ( 2.866 -11.052 0.587) 11.433 12.542 ( 1.620 -11.574 -0.421) 11.695 12.702 ( 3.518 -22.550 6.874) 23.836 12.797 ( 0.594 -23.889 -1.863) 23.969 13.699 ( -1.715 29.959 3.949) 30.267 13.827 ( -7.400 27.591 -8.160) 29.709 15.465 ( 6.747 2.804 2.593) 7.753 15.548 ( 3.336 0.794 -5.712) 6.662 ======================= Grid point 373 (120/140) ======================= q-point: (-0.50 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -6.103 8.946 4.630) 11.778 1.470 ( 6.103 8.946 4.630) 11.778 1.554 ( -7.327 5.759 -3.511) 9.959 1.554 ( 7.327 5.759 -3.511) 9.959 2.162 ( -4.711 5.167 12.209) 14.070 2.162 ( 4.711 5.167 12.209) 14.070 2.339 ( -2.380 3.538 -3.371) 5.435 2.339 ( 2.380 3.538 -3.371) 5.435 3.011 ( -3.688 5.871 -5.065) 8.586 3.011 ( 3.688 5.871 -5.065) 8.586 3.886 ( -1.356 -0.274 0.435) 1.450 3.886 ( 1.356 -0.274 0.435) 1.450 4.074 ( -4.671 -3.236 -3.435) 6.640 4.074 ( 4.671 -3.236 -3.435) 6.640 4.526 ( -0.813 -9.779 -0.661) 9.835 4.526 ( 0.813 -9.779 -0.661) 9.835 4.730 ( -1.989 7.098 -1.273) 7.480 4.730 ( 1.989 7.098 -1.273) 7.480 5.112 ( -1.692 -1.296 -2.479) 3.269 5.112 ( 1.692 -1.296 -2.479) 3.269 7.300 ( -3.683 0.793 5.863) 6.969 7.300 ( 3.683 0.793 5.863) 6.969 7.816 ( -3.713 -29.150 -0.019) 29.386 7.816 ( 3.713 -29.150 -0.019) 29.386 10.008 ( -2.925 -8.988 5.562) 10.967 10.008 ( 2.925 -8.988 5.562) 10.967 10.312 ( -3.855 -16.495 -6.032) 17.981 10.312 ( 3.855 -16.495 -6.032) 17.981 12.558 ( -0.152 -10.142 0.357) 10.150 12.558 ( 0.152 -10.142 0.357) 10.150 12.772 ( -2.875 -24.574 3.256) 24.955 12.772 ( 2.875 -24.574 3.256) 24.955 13.716 ( -3.412 29.588 -2.942) 29.929 13.716 ( 3.412 29.588 -2.942) 29.929 15.558 ( -2.235 1.724 -1.469) 3.182 15.558 ( 2.235 1.724 -1.469) 3.182 ======================= Grid point 378 (121/140) ======================= q-point: ( 0.00 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 0.000 13.224 5.416) 14.290 1.356 ( 0.000 8.966 -6.321) 10.971 1.568 ( 0.000 13.373 4.888) 14.239 1.586 ( 0.000 13.706 1.400) 13.777 2.221 ( 0.000 4.713 12.517) 13.374 2.552 ( 0.000 -0.832 -18.579) 18.597 2.615 ( 0.000 -2.940 12.740) 13.075 2.842 ( 0.000 -3.514 -10.055) 10.652 3.438 ( 0.000 3.720 14.200) 14.679 3.610 ( 0.000 11.662 0.980) 11.703 3.849 ( 0.000 1.550 0.835) 1.760 3.856 ( 0.000 6.500 -0.831) 6.553 3.913 ( 0.000 -1.297 -10.887) 10.964 3.917 ( 0.000 17.610 -7.768) 19.247 4.463 ( 0.000 1.776 3.999) 4.376 4.583 ( 0.000 0.130 -7.041) 7.043 5.158 ( 0.000 -2.731 3.613) 4.529 5.226 ( 0.000 -2.728 -3.270) 4.259 5.797 ( 0.000 5.180 2.331) 5.680 5.837 ( 0.000 6.095 -1.903) 6.385 6.998 ( 0.000 -5.822 6.761) 8.922 7.074 ( 0.000 -4.311 -0.037) 4.311 7.520 ( 0.000 -10.063 5.267) 11.358 7.568 ( 0.000 -8.997 0.400) 9.005 9.691 ( 0.000 -24.507 16.231) 29.395 9.756 ( 0.000 1.973 -2.270) 3.008 9.758 ( 0.000 4.673 -2.479) 5.290 9.996 ( 0.000 -26.946 -13.531) 30.152 11.892 ( 0.000 -28.531 1.536) 28.572 11.903 ( 0.000 -28.421 0.452) 28.424 12.216 ( 0.000 -17.175 4.985) 17.884 12.319 ( 0.000 -16.723 -5.370) 17.564 14.392 ( 0.000 17.037 13.681) 21.851 14.707 ( 0.000 12.367 -18.161) 21.971 15.148 ( 0.000 3.487 1.505) 3.798 15.177 ( 0.000 4.572 -1.674) 4.869 ======================= Grid point 379 (122/140) ======================= q-point: ( 0.12 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 1.789 12.824 4.549) 13.724 1.354 ( 0.156 8.701 -5.581) 10.338 1.590 ( 2.578 12.992 5.674) 14.410 1.643 ( 4.889 13.506 0.055) 14.363 2.212 ( -1.156 3.682 11.334) 11.973 2.473 ( -5.938 -2.137 -7.308) 9.655 2.614 ( -1.533 -1.350 5.974) 6.313 2.823 ( -1.989 -1.304 -10.137) 10.412 3.449 ( -0.218 7.970 9.915) 12.723 3.554 ( -4.953 10.674 0.763) 11.792 3.769 ( -4.658 6.942 2.482) 8.721 3.871 ( 0.803 3.852 -2.465) 4.643 3.919 ( 0.903 -1.666 -9.623) 9.808 3.948 ( 1.227 10.450 -7.235) 12.770 4.467 ( 0.077 0.142 2.857) 2.862 4.562 ( -2.039 -0.460 -6.078) 6.428 5.095 ( -6.047 -3.802 4.777) 8.593 5.182 ( -4.083 -3.356 -3.801) 6.510 5.661 ( -11.905 5.124 3.810) 13.509 5.739 ( -10.038 5.965 -4.092) 12.373 6.971 ( -0.903 -5.852 10.184) 11.780 7.121 ( 3.270 -4.647 -4.144) 7.033 7.479 ( -3.369 -9.907 7.141) 12.669 7.567 ( -0.755 -11.397 -1.530) 11.524 9.692 ( 0.558 -22.703 15.109) 27.277 9.749 ( 1.288 3.165 2.715) 4.364 9.846 ( 5.509 0.123 -5.736) 7.954 9.999 ( 0.341 -25.563 -13.077) 28.716 11.916 ( 3.266 -27.420 3.360) 27.818 11.963 ( 4.639 -28.358 -1.154) 28.758 12.233 ( 1.501 -17.171 4.601) 17.840 12.327 ( 0.749 -17.246 -4.849) 17.931 14.354 ( -3.289 18.389 11.849) 22.122 14.614 ( -7.371 14.634 -13.904) 21.490 15.227 ( 5.901 3.498 0.538) 6.881 15.261 ( 7.875 1.656 -3.139) 8.637 ======================= Grid point 380 (123/140) ======================= q-point: ( 0.25 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 5.537 11.592 2.617) 13.110 1.381 ( 3.077 8.395 -3.294) 9.529 1.664 ( 4.345 11.897 6.712) 14.334 1.761 ( 6.181 12.593 -3.048) 14.355 2.163 ( -3.702 0.925 11.102) 11.740 2.363 ( -4.071 -1.745 -2.772) 5.225 2.548 ( -4.877 0.472 7.420) 8.892 2.755 ( -4.989 3.802 -9.406) 11.306 3.356 ( -8.411 15.202 4.049) 17.839 3.436 ( -7.428 10.728 -3.754) 13.579 3.742 ( 2.408 -0.349 6.668) 7.098 3.888 ( 0.943 1.995 -2.462) 3.306 3.946 ( 0.898 2.157 -5.686) 6.148 3.957 ( 0.550 -0.216 -10.293) 10.310 4.452 ( -1.795 -2.991 0.920) 3.608 4.500 ( -4.273 -2.764 -3.593) 6.230 4.951 ( -6.808 -4.249 7.109) 10.721 5.083 ( -5.136 -3.674 -5.731) 8.528 5.381 ( -14.637 5.542 4.304) 16.232 5.476 ( -14.518 6.421 -4.945) 16.627 6.985 ( 2.208 -9.151 12.145) 15.366 7.188 ( 3.231 -8.807 -7.548) 12.040 7.404 ( -3.862 -8.456 8.634) 12.687 7.529 ( -2.924 -13.248 -3.713) 14.066 9.718 ( 1.891 -19.338 14.765) 24.404 9.787 ( 2.087 -0.644 5.844) 6.239 9.949 ( 4.195 -3.197 -7.509) 9.176 10.012 ( 1.003 -21.736 -11.992) 24.844 12.015 ( 6.174 -26.333 3.984) 27.339 12.066 ( 5.205 -27.077 -0.931) 27.589 12.264 ( 1.339 -17.032 3.559) 17.451 12.342 ( 0.433 -18.466 -3.798) 18.857 14.285 ( -3.044 20.967 8.101) 22.683 14.463 ( -7.159 18.333 -9.329) 21.780 15.363 ( 7.193 1.570 1.430) 7.500 15.425 ( 7.497 -0.842 -4.944) 9.020 ======================= Grid point 381 (124/140) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 9.148 9.736 1.390) 13.432 1.490 ( 7.587 8.014 -0.389) 11.043 1.728 ( 0.800 10.051 6.142) 11.806 1.829 ( -1.775 9.576 -4.481) 10.720 2.117 ( 1.644 0.118 13.690) 13.789 2.335 ( 1.335 0.046 -6.327) 6.467 2.422 ( -7.193 4.318 11.010) 13.842 2.623 ( -8.019 8.163 -7.529) 13.697 3.192 ( -6.274 10.812 0.725) 12.522 3.267 ( -8.306 8.928 -6.415) 13.779 3.812 ( 3.275 -2.627 4.503) 6.156 3.910 ( -0.669 -0.280 0.422) 0.839 3.935 ( 1.521 0.040 -6.031) 6.220 3.998 ( 2.063 -4.381 -8.381) 9.679 4.394 ( -3.876 -5.118 -0.409) 6.433 4.400 ( -4.576 -6.012 -0.892) 7.608 4.873 ( -0.505 0.966 6.047) 6.144 5.001 ( -2.765 1.737 -6.294) 7.091 5.121 ( -10.111 3.076 4.239) 11.387 5.211 ( -11.062 4.145 -4.406) 12.608 7.052 ( 4.313 -15.709 11.272) 19.810 7.223 ( -1.086 -23.592 -2.541) 23.753 7.350 ( -0.268 1.438 3.479) 3.774 7.460 ( -3.617 -10.488 -4.731) 12.061 9.762 ( 2.341 -14.730 13.406) 20.054 9.816 ( 0.497 -5.637 8.712) 10.388 10.006 ( 1.832 -9.481 -8.795) 13.061 10.034 ( 0.846 -14.461 -10.601) 17.950 12.142 ( 5.820 -26.649 3.290) 27.475 12.159 ( 3.902 -25.767 1.161) 26.087 12.279 ( 0.142 -16.467 2.066) 16.597 12.335 ( -1.257 -19.120 -2.775) 19.361 14.247 ( -0.597 22.776 3.704) 23.083 14.339 ( -5.045 21.294 -5.306) 22.517 15.493 ( 5.329 -0.293 0.627) 5.374 15.539 ( 3.559 -1.779 -4.006) 5.646 ======================= Grid point 382 (125/140) ======================= q-point: (-0.50 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -1.820 8.741 1.107) 8.997 1.625 ( 1.820 8.741 1.107) 8.997 1.712 ( -4.650 7.307 2.404) 8.989 1.712 ( 4.650 7.307 2.404) 8.989 2.236 ( -8.467 0.716 8.075) 11.722 2.236 ( 8.467 0.716 8.075) 11.722 2.454 ( -7.787 8.920 -3.844) 12.449 2.454 ( 7.787 8.920 -3.844) 12.449 3.150 ( -2.351 6.844 -4.140) 8.337 3.150 ( 2.351 6.844 -4.140) 8.337 3.865 ( -2.475 -2.171 0.920) 3.418 3.865 ( 2.475 -2.171 0.920) 3.418 4.000 ( -2.479 -3.275 -4.734) 6.268 4.000 ( 2.479 -3.275 -4.734) 6.268 4.346 ( -0.525 -6.317 -0.780) 6.387 4.346 ( 0.525 -6.317 -0.780) 6.387 4.922 ( -4.798 9.153 2.832) 10.716 4.922 ( 4.798 9.153 2.832) 10.716 5.058 ( -3.693 -2.550 -3.344) 5.597 5.058 ( 3.693 -2.550 -3.344) 5.597 7.149 ( -4.962 -22.637 7.641) 24.402 7.149 ( 4.962 -22.637 7.641) 24.402 7.391 ( -3.220 -3.380 -4.292) 6.342 7.391 ( 3.220 -3.380 -4.292) 6.342 9.804 ( -1.584 -10.279 11.373) 15.411 9.804 ( 1.584 -10.279 11.373) 15.411 10.034 ( -0.870 -11.678 -9.731) 15.226 10.034 ( 0.870 -11.678 -9.731) 15.226 12.209 ( -0.238 -27.195 3.396) 27.408 12.209 ( 0.238 -27.195 3.396) 27.408 12.294 ( -2.176 -16.670 -1.313) 16.863 12.294 ( 2.176 -16.670 -1.313) 16.863 14.264 ( -2.349 22.895 -0.937) 23.034 14.264 ( 2.349 22.895 -0.937) 23.034 15.562 ( -1.277 -1.478 -1.631) 2.545 15.562 ( 1.277 -1.478 -1.631) 2.545 ======================= Grid point 387 (126/140) ======================= q-point: ( 0.00 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 0.000 10.295 2.354) 10.561 1.547 ( 0.000 9.133 -2.896) 9.581 1.815 ( 0.000 10.235 8.064) 13.030 1.847 ( 0.000 12.148 2.779) 12.462 2.314 ( 0.000 4.774 4.069) 6.273 2.514 ( 0.000 -2.606 -13.348) 13.600 2.585 ( 0.000 0.314 8.954) 8.960 2.767 ( 0.000 -2.614 -9.226) 9.590 3.487 ( 0.000 0.973 11.485) 11.526 3.723 ( 0.000 1.574 -10.901) 11.015 3.888 ( 0.000 2.523 3.385) 4.222 3.960 ( 0.000 2.546 -2.779) 3.769 4.060 ( 0.000 12.436 6.126) 13.863 4.261 ( 0.000 14.459 -10.925) 18.123 4.540 ( 0.000 5.897 3.292) 6.754 4.621 ( 0.000 4.273 -3.939) 5.812 5.101 ( 0.000 -2.558 4.252) 4.962 5.173 ( 0.000 -2.164 -2.963) 3.669 5.803 ( 0.000 -5.198 3.287) 6.150 5.860 ( 0.000 -4.677 -2.739) 5.420 6.886 ( 0.000 -1.940 5.178) 5.530 6.952 ( 0.000 -3.417 -0.741) 3.496 7.478 ( 0.000 2.882 6.024) 6.678 7.508 ( 0.000 1.064 2.709) 2.910 9.178 ( 0.000 -23.721 12.865) 26.985 9.425 ( 0.000 -26.690 -11.700) 29.142 9.806 ( 0.000 0.992 1.176) 1.539 9.878 ( 0.000 5.034 -6.350) 8.103 11.287 ( 0.000 -29.741 1.163) 29.764 11.297 ( 0.000 -27.902 0.210) 27.903 11.883 ( 0.000 -15.053 5.473) 16.017 11.983 ( 0.000 -15.681 -4.692) 16.368 14.675 ( 0.000 10.797 9.043) 14.084 14.883 ( 0.000 5.557 -12.091) 13.307 15.201 ( 0.000 1.505 2.175) 2.645 15.242 ( 0.000 1.681 -2.223) 2.787 ======================= Grid point 388 (127/140) ======================= q-point: ( 0.12 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 1.551 10.633 1.805) 10.896 1.549 ( 0.621 9.640 -2.306) 9.932 1.836 ( 2.116 10.487 8.187) 13.472 1.893 ( 4.211 11.190 1.525) 12.053 2.284 ( -2.942 4.052 2.889) 5.781 2.427 ( -6.721 -1.743 -6.851) 9.755 2.592 ( -0.261 -0.365 7.285) 7.299 2.789 ( 1.567 -1.385 -10.262) 10.473 3.520 ( 2.850 0.838 8.876) 9.360 3.709 ( -1.465 3.662 -7.939) 8.865 3.858 ( -2.892 2.978 3.965) 5.740 3.935 ( -2.466 2.442 -2.893) 4.518 4.044 ( -1.595 10.632 3.450) 11.291 4.220 ( -4.317 13.783 -11.045) 18.183 4.521 ( -2.100 5.243 2.928) 6.362 4.592 ( -3.184 3.865 -3.556) 6.141 5.021 ( -7.500 -3.147 5.218) 9.664 5.111 ( -5.344 -3.344 -3.626) 7.272 5.685 ( -10.347 -3.299 4.324) 11.690 5.762 ( -9.212 -4.191 -3.514) 10.714 6.826 ( -4.264 -4.571 8.766) 10.767 6.971 ( -0.026 -5.120 -4.908) 7.093 7.450 ( -2.367 2.953 5.020) 6.286 7.478 ( -2.703 0.066 2.021) 3.376 9.216 ( 3.862 -22.025 13.722) 26.236 9.470 ( 4.134 -24.850 -11.133) 27.542 9.794 ( -0.899 0.789 2.946) 3.180 9.898 ( 1.314 2.635 -7.314) 7.884 11.331 ( 4.629 -28.259 2.501) 28.745 11.365 ( 5.733 -27.875 -0.768) 28.469 11.895 ( 1.099 -15.511 4.676) 16.238 11.983 ( -0.097 -16.152 -4.191) 16.688 14.661 ( -1.150 11.807 8.069) 14.347 14.839 ( -3.625 7.799 -9.572) 12.868 15.258 ( 4.670 -0.214 0.570) 4.710 15.286 ( 4.208 0.463 -2.198) 4.770 ======================= Grid point 389 (128/140) ======================= q-point: ( 0.25 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 3.633 10.522 2.141) 11.336 1.596 ( 4.444 11.226 -1.869) 12.218 1.892 ( 2.996 9.846 8.659) 13.450 1.995 ( 5.128 10.365 -1.739) 11.694 2.196 ( -5.769 3.551 2.718) 7.299 2.303 ( -3.989 -3.131 -4.728) 6.933 2.571 ( -1.647 1.615 10.791) 11.035 2.804 ( -0.487 0.964 -11.341) 11.392 3.565 ( -0.483 2.223 4.952) 5.449 3.633 ( -7.314 11.129 0.671) 13.334 3.782 ( -3.994 2.924 3.679) 6.167 3.884 ( -1.248 -1.451 -7.530) 7.769 3.998 ( -2.884 6.144 -1.330) 6.916 4.079 ( -9.111 7.699 -8.569) 14.687 4.455 ( -4.294 3.122 0.725) 5.358 4.481 ( -7.532 1.156 -1.398) 7.747 4.874 ( -4.836 -2.746 7.297) 9.175 5.005 ( -4.155 -3.605 -5.449) 7.743 5.452 ( -11.699 1.149 4.881) 12.729 5.535 ( -12.231 -0.916 -3.196) 12.675 6.742 ( -3.705 -9.720 10.008) 14.434 6.926 ( -4.270 -9.810 -7.384) 13.000 7.402 ( -2.113 1.512 2.713) 3.757 7.419 ( -2.623 -1.032 1.013) 2.995 9.326 ( 6.717 -17.842 14.473) 23.936 9.574 ( 5.894 -20.548 -9.735) 23.489 9.768 ( -1.912 -1.416 5.763) 6.235 9.909 ( -0.402 -1.756 -7.958) 8.160 11.456 ( 7.199 -26.581 3.343) 27.741 11.499 ( 7.010 -26.104 -0.868) 27.043 11.919 ( 0.996 -16.524 2.711) 16.775 11.976 ( -0.629 -17.291 -3.048) 17.569 14.639 ( -0.845 13.770 5.850) 14.985 14.763 ( -3.683 11.283 -6.308) 13.441 15.359 ( 5.142 -1.998 0.205) 5.521 15.390 ( 5.312 -2.473 -2.914) 6.545 ======================= Grid point 390 (129/140) ======================= q-point: ( 0.38 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 7.249 9.594 4.036) 12.684 1.719 ( 7.287 11.685 -1.839) 13.893 1.923 ( -0.848 9.137 6.380) 11.176 2.009 ( -6.240 8.387 -2.022) 10.647 2.134 ( 2.890 2.580 6.508) 7.573 2.286 ( 0.239 -2.734 -7.268) 7.769 2.552 ( 1.198 6.271 10.656) 12.423 2.762 ( -3.718 4.789 -9.946) 11.648 3.387 ( -11.888 7.853 3.914) 14.775 3.454 ( -11.706 9.508 -2.527) 15.291 3.755 ( 1.112 -2.688 3.925) 4.886 3.875 ( -3.562 -4.793 -6.682) 8.961 3.925 ( -0.617 2.517 -2.042) 3.299 3.971 ( -0.628 0.308 -5.213) 5.259 4.338 ( -5.131 -0.004 1.039) 5.235 4.369 ( -4.368 2.150 -2.350) 5.406 4.849 ( 1.740 -2.003 6.417) 6.944 4.957 ( -1.170 -3.724 -3.848) 5.482 5.246 ( -8.049 6.872 3.630) 11.189 5.309 ( -9.569 4.309 -2.131) 10.709 6.695 ( -0.625 -14.020 6.635) 15.524 6.819 ( -5.718 -13.999 -4.998) 15.926 7.371 ( -0.911 -1.164 1.058) 1.818 7.381 ( -1.277 -1.546 0.061) 2.006 9.469 ( 7.266 -13.069 13.593) 20.208 9.694 ( 5.511 -15.079 -7.242) 17.612 9.710 ( -3.663 -5.385 7.349) 9.819 9.878 ( -2.703 -6.475 -7.848) 10.527 11.592 ( 5.803 -25.078 3.058) 25.922 11.622 ( 4.695 -24.435 0.178) 24.882 11.929 ( 0.095 -17.538 0.666) 17.551 11.957 ( -1.185 -18.347 -2.055) 18.499 14.633 ( 0.344 15.178 3.048) 15.485 14.698 ( -2.776 13.950 -3.249) 14.590 15.452 ( 3.786 -3.647 -0.267) 5.263 15.476 ( 2.916 -4.222 -2.684) 5.790 ======================= Grid point 391 (130/140) ======================= q-point: (-0.50 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -8.564 7.686 4.016) 12.188 1.834 ( 8.564 7.686 4.016) 12.188 1.862 ( -6.447 10.806 0.527) 12.595 1.862 ( 6.447 10.806 0.527) 12.595 2.230 ( -5.204 -0.147 1.263) 5.358 2.230 ( 5.204 -0.147 1.263) 5.358 2.651 ( -7.015 8.711 -1.691) 11.312 2.651 ( 7.015 8.711 -1.691) 11.312 3.276 ( -2.765 5.611 -1.237) 6.376 3.276 ( 2.765 5.611 -1.237) 6.376 3.794 ( -2.975 -4.179 1.367) 5.309 3.794 ( 2.975 -4.179 1.367) 5.309 3.960 ( -1.750 -0.284 -4.319) 4.668 3.960 ( 1.750 -0.284 -4.319) 4.668 4.301 ( -1.527 1.262 -1.609) 2.552 4.301 ( 1.527 1.262 -1.609) 2.552 4.914 ( -3.642 -4.530 2.843) 6.471 4.914 ( 3.642 -4.530 2.843) 6.471 5.181 ( -2.304 9.402 -0.601) 9.699 5.181 ( 2.304 9.402 -0.601) 9.699 6.723 ( -3.375 -15.562 0.642) 15.936 6.723 ( 3.375 -15.562 0.642) 15.936 7.365 ( -0.265 -2.108 0.090) 2.127 7.365 ( 0.265 -2.108 0.090) 2.127 9.606 ( -6.146 -8.718 11.454) 15.651 9.606 ( 6.146 -8.718 11.454) 15.651 9.803 ( -4.706 -10.992 -7.947) 14.358 9.803 ( 4.706 -10.992 -7.947) 14.358 11.664 ( -0.852 -24.135 1.903) 24.225 11.664 ( 0.852 -24.135 1.903) 24.225 11.935 ( -0.772 -18.366 -1.057) 18.412 11.935 ( 0.772 -18.366 -1.057) 18.412 14.653 ( -1.635 15.295 -0.080) 15.382 14.653 ( 1.635 15.295 -0.080) 15.382 15.499 ( -0.684 -4.533 -1.488) 4.819 15.499 ( 0.684 -4.533 -1.488) 4.819 ======================= Grid point 396 (131/140) ======================= q-point: ( 0.00 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.000 4.719 3.908) 6.127 1.718 ( 0.000 7.775 -4.258) 8.865 1.948 ( 0.000 1.723 11.985) 12.108 2.091 ( 0.000 9.028 -1.456) 9.144 2.471 ( 0.000 10.811 0.070) 10.811 2.482 ( 0.000 1.857 -3.428) 3.898 2.630 ( 0.000 4.473 1.296) 4.657 2.735 ( 0.000 -1.094 -7.090) 7.174 3.433 ( 0.000 -6.539 10.407) 12.291 3.677 ( 0.000 -7.509 -14.154) 16.022 3.968 ( 0.000 4.993 3.110) 5.883 4.018 ( 0.000 4.020 -0.274) 4.029 4.303 ( 0.000 10.412 7.403) 12.776 4.500 ( 0.000 8.243 -9.883) 12.870 4.680 ( 0.000 7.023 3.445) 7.822 4.752 ( 0.000 7.442 -2.707) 7.919 5.070 ( 0.000 0.302 5.453) 5.461 5.155 ( 0.000 0.839 -3.074) 3.186 5.626 ( 0.000 -10.139 2.643) 10.478 5.671 ( 0.000 -11.827 -1.949) 11.986 6.957 ( 0.000 7.986 3.540) 8.736 7.000 ( 0.000 7.128 -0.522) 7.147 7.541 ( 0.000 0.960 5.345) 5.431 7.546 ( 0.000 2.328 5.660) 6.120 8.738 ( 0.000 -18.466 8.807) 20.459 8.899 ( 0.000 -23.803 -7.171) 24.860 9.812 ( 0.000 -0.157 3.199) 3.203 9.940 ( 0.000 0.508 -9.625) 9.638 10.751 ( 0.000 -20.822 1.774) 20.897 10.801 ( 0.000 -19.478 -3.105) 19.724 11.617 ( 0.000 -10.279 5.180) 11.510 11.694 ( 0.000 -11.961 -2.729) 12.269 14.846 ( 0.000 6.133 4.406) 7.552 14.955 ( 0.000 1.706 -6.600) 6.817 15.215 ( 0.000 0.165 2.016) 2.023 15.253 ( 0.000 -0.394 -1.890) 1.930 ======================= Grid point 397 (132/140) ======================= q-point: ( 0.12 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 2.591 5.111 3.019) 6.477 1.726 ( 1.164 7.671 -3.447) 8.490 1.964 ( 1.522 1.294 11.210) 11.386 2.110 ( 1.766 6.871 -2.366) 7.478 2.414 ( -3.887 7.142 0.181) 8.133 2.464 ( -3.612 9.580 -4.555) 11.205 2.607 ( -0.809 1.866 6.797) 7.095 2.771 ( 2.522 -0.217 -8.934) 9.286 3.462 ( 2.658 -6.513 8.769) 11.241 3.682 ( 0.739 -7.105 -13.208) 15.016 3.943 ( -2.406 5.433 3.836) 7.072 3.999 ( -2.023 4.271 0.045) 4.726 4.268 ( -3.697 9.917 6.142) 12.237 4.455 ( -5.090 7.683 -10.456) 13.938 4.656 ( -2.960 7.265 3.513) 8.595 4.718 ( -4.823 7.354 -2.385) 9.112 4.981 ( -7.811 0.029 5.227) 9.398 5.064 ( -7.073 -0.328 -2.884) 7.646 5.553 ( -6.025 -7.998 3.094) 10.480 5.600 ( -6.187 -9.777 -1.587) 11.679 6.849 ( -8.254 6.432 7.419) 12.827 6.983 ( -3.568 5.606 -5.398) 8.562 7.479 ( -5.485 -1.320 4.848) 7.438 7.500 ( -4.213 0.438 3.008) 5.195 8.815 ( 7.450 -16.297 10.616) 20.828 8.988 ( 7.951 -21.403 -6.239) 23.669 9.793 ( -1.856 -0.470 3.815) 4.268 9.923 ( -1.871 -0.728 -9.088) 9.307 10.820 ( 6.528 -19.750 2.185) 20.915 10.876 ( 6.954 -18.955 -3.328) 20.462 11.616 ( -0.144 -11.057 4.400) 11.901 11.682 ( -1.172 -12.541 -2.409) 12.824 14.851 ( 0.461 6.906 4.193) 8.092 14.951 ( -0.327 3.348 -5.852) 6.750 15.238 ( 2.198 -1.227 1.652) 3.011 15.275 ( 2.136 -1.309 -2.065) 3.247 ======================= Grid point 398 (133/140) ======================= q-point: ( 0.25 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 4.418 6.256 3.138) 8.277 1.784 ( 4.913 7.155 -2.356) 8.993 2.004 ( 2.281 0.637 8.804) 9.117 2.149 ( 1.413 0.278 -4.910) 5.117 2.333 ( -3.818 11.012 1.156) 11.712 2.373 ( -3.886 12.628 -2.525) 13.451 2.603 ( 0.357 1.436 10.144) 10.252 2.812 ( 1.280 0.364 -10.509) 10.593 3.520 ( 2.372 -5.758 7.461) 9.719 3.712 ( 1.928 -5.777 -11.337) 12.870 3.868 ( -5.460 6.636 5.170) 10.029 3.922 ( -6.357 5.348 1.313) 8.411 4.139 ( -8.827 7.342 0.847) 11.513 4.253 ( -15.319 7.346 -8.668) 19.073 4.518 ( -12.370 1.011 1.294) 12.478 4.545 ( -7.221 3.399 -1.539) 8.128 4.867 ( -2.054 3.412 6.509) 7.631 4.969 ( -2.092 1.866 -3.333) 4.355 5.434 ( -5.174 -2.603 2.827) 6.445 5.464 ( -6.563 -4.762 0.125) 8.109 6.673 ( -8.415 3.047 8.140) 12.098 6.854 ( -8.735 2.327 -8.973) 12.737 7.360 ( -5.559 -5.527 3.778) 8.702 7.397 ( -5.477 -3.693 -0.036) 6.606 9.012 ( 11.389 -12.045 12.175) 20.567 9.181 ( 10.632 -17.083 -4.435) 20.604 9.735 ( -4.028 -1.421 5.073) 6.632 9.859 ( -4.481 -3.301 -7.147) 9.058 10.988 ( 9.427 -17.610 2.427) 20.122 11.046 ( 9.077 -17.380 -3.159) 19.861 11.608 ( -0.793 -13.016 2.341) 13.249 11.647 ( -2.320 -14.082 -1.695) 14.373 14.865 ( 0.947 8.586 3.457) 9.304 14.943 ( -0.506 6.529 -4.159) 7.758 15.294 ( 3.115 -3.736 0.975) 4.961 15.328 ( 2.785 -3.482 -2.311) 5.022 ======================= Grid point 399 (134/140) ======================= q-point: ( 0.38 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 5.771 6.602 5.486) 10.344 1.910 ( 6.767 6.587 -2.501) 9.769 2.043 ( 0.888 1.860 5.392) 5.773 2.135 ( -2.437 0.284 -3.252) 4.074 2.289 ( -0.641 12.398 1.101) 12.463 2.322 ( -1.827 9.518 -2.287) 9.958 2.644 ( 4.435 2.436 8.802) 10.153 2.823 ( -0.211 1.314 -9.010) 9.108 3.488 ( -7.702 1.330 7.754) 11.010 3.642 ( -12.800 6.720 -4.962) 15.285 3.746 ( -4.676 2.662 2.388) 5.886 3.776 ( -3.479 -2.683 -3.068) 5.359 3.997 ( -3.972 3.370 -2.906) 5.965 4.011 ( -3.850 4.084 -3.356) 6.539 4.334 ( -5.679 -2.676 2.215) 6.657 4.404 ( -6.641 -1.728 -4.694) 8.314 4.869 ( 1.445 6.035 5.979) 8.617 4.942 ( -1.287 4.682 -1.125) 4.984 5.352 ( -2.979 2.776 2.019) 4.545 5.361 ( -3.414 0.440 1.345) 3.695 6.546 ( -3.538 -0.214 4.152) 5.459 6.670 ( -8.533 -0.605 -7.492) 11.372 7.274 ( -2.818 -8.806 1.903) 9.439 7.299 ( -3.923 -7.810 -0.666) 8.765 9.245 ( 11.412 -8.281 11.506) 18.199 9.395 ( 10.372 -12.952 -3.382) 16.934 9.627 ( -6.868 -2.943 7.029) 10.259 9.747 ( -6.709 -6.134 -4.876) 10.316 11.167 ( 7.769 -15.325 1.967) 17.294 11.208 ( 6.409 -15.129 -1.916) 16.542 11.581 ( -1.767 -15.524 0.043) 15.624 11.594 ( -2.609 -16.203 -1.303) 16.463 14.887 ( 1.209 10.001 2.078) 10.286 14.930 ( -0.778 9.120 -2.062) 9.383 15.353 ( 2.478 -5.655 0.060) 6.174 15.374 ( 1.586 -5.493 -2.021) 6.064 ======================= Grid point 400 (135/140) ======================= q-point: (-0.50 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -4.550 4.939 3.706) 7.669 1.950 ( 4.550 4.939 3.706) 7.669 2.075 ( -3.877 5.465 -0.579) 6.726 2.075 ( 3.877 5.465 -0.579) 6.726 2.291 ( -0.902 8.418 -0.230) 8.469 2.291 ( 0.902 8.418 -0.230) 8.469 2.768 ( -6.033 1.802 0.058) 6.296 2.768 ( 6.033 1.802 0.058) 6.296 3.405 ( -4.935 7.506 -0.913) 9.030 3.405 ( 4.935 7.506 -0.913) 9.030 3.731 ( -1.544 -1.353 1.417) 2.494 3.731 ( 1.544 -1.353 1.417) 2.494 3.984 ( -0.471 2.192 -2.587) 3.424 3.984 ( 0.471 2.192 -2.587) 3.424 4.301 ( -2.556 -3.880 -2.389) 5.224 4.301 ( 2.556 -3.880 -2.389) 5.224 4.907 ( -2.077 6.103 2.966) 7.096 4.907 ( 2.077 6.103 2.966) 7.096 5.324 ( -0.294 3.841 1.525) 4.143 5.324 ( 0.294 3.841 1.525) 4.143 6.545 ( -3.399 -1.659 -2.157) 4.354 6.545 ( 3.399 -1.659 -2.157) 4.354 7.252 ( -0.667 -9.811 0.189) 9.835 7.252 ( 0.667 -9.811 0.189) 9.835 9.457 ( -9.413 -5.470 9.258) 14.291 9.457 ( 9.413 -5.470 9.258) 14.291 9.592 ( -8.608 -9.064 -3.321) 12.934 9.592 ( 8.608 -9.064 -3.321) 12.934 11.267 ( -1.292 -13.619 0.491) 13.689 11.267 ( 1.292 -13.619 0.491) 13.689 11.559 ( -0.377 -17.514 -1.341) 17.569 11.559 ( 0.377 -17.514 -1.341) 17.569 14.911 ( -1.101 10.304 0.137) 10.364 14.911 ( 1.101 10.304 0.137) 10.364 15.385 ( -0.589 -6.316 -1.084) 6.435 15.385 ( 0.589 -6.316 -1.084) 6.435 ======================= Grid point 405 (136/140) ======================= q-point: ( 0.00 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 0.000 5.794 7.095) 9.160 1.835 ( 0.000 -0.497 2.004) 2.064 1.955 ( 0.000 4.217 1.746) 4.564 2.099 ( 0.000 -6.255 -8.085) 10.222 2.631 ( 0.000 4.056 4.735) 6.235 2.652 ( 0.000 8.001 7.391) 10.892 2.721 ( 0.000 2.788 -3.650) 4.593 2.793 ( 0.000 6.405 -5.264) 8.291 3.289 ( 0.000 -3.020 3.042) 4.287 3.441 ( 0.000 -13.388 -11.264) 17.496 4.061 ( 0.000 3.442 3.573) 4.961 4.086 ( 0.000 1.404 2.126) 2.548 4.471 ( 0.000 6.148 0.761) 6.195 4.560 ( 0.000 -1.900 -7.048) 7.300 4.815 ( 0.000 5.126 4.144) 6.592 4.857 ( 0.000 1.438 0.241) 1.458 5.150 ( 0.000 6.949 4.095) 8.066 5.208 ( 0.000 2.986 -1.648) 3.411 5.443 ( 0.000 -6.721 -0.117) 6.722 5.447 ( 0.000 -8.309 -0.439) 8.321 7.158 ( 0.000 9.216 1.795) 9.389 7.176 ( 0.000 7.539 -0.166) 7.541 7.519 ( 0.000 -2.555 6.474) 6.960 7.534 ( 0.000 -3.368 5.710) 6.629 8.463 ( 0.000 -6.860 4.553) 8.233 8.510 ( 0.000 -11.894 -0.272) 11.897 9.823 ( 0.000 1.903 0.602) 1.996 9.894 ( 0.000 -4.186 -6.198) 7.479 10.483 ( 0.000 -5.040 -1.469) 5.249 10.518 ( 0.000 -7.893 -4.723) 9.198 11.481 ( 0.000 -2.627 3.407) 4.302 11.511 ( 0.000 -5.420 0.283) 5.427 14.934 ( 0.000 2.660 0.508) 2.708 14.965 ( 0.000 -0.499 -2.648) 2.695 15.220 ( 0.000 0.526 1.105) 1.224 15.237 ( 0.000 -0.962 -0.584) 1.125 ======================= Grid point 406 (137/140) ======================= q-point: ( 0.12 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 2.337 5.193 5.809) 8.135 1.840 ( 0.905 0.318 0.895) 1.312 1.965 ( 0.950 3.153 2.725) 4.274 2.091 ( -0.633 -6.021 -6.816) 9.117 2.622 ( -1.653 5.787 4.284) 7.387 2.636 ( -0.816 3.956 8.134) 9.082 2.694 ( -2.184 8.472 -1.868) 8.946 2.806 ( 0.898 2.385 -7.576) 7.993 3.326 ( 3.542 -2.634 2.526) 5.086 3.463 ( 2.217 -12.238 -10.449) 16.244 4.044 ( -1.824 3.581 3.821) 5.545 4.069 ( -1.776 1.439 2.332) 3.265 4.424 ( -4.700 5.562 0.456) 7.296 4.506 ( -5.370 -1.863 -6.587) 8.700 4.778 ( -6.026 3.520 2.794) 7.517 4.807 ( -7.666 0.620 -0.050) 7.691 5.067 ( -5.850 7.136 3.962) 10.042 5.116 ( -5.799 3.550 -0.717) 6.837 5.403 ( -2.852 -5.357 1.114) 6.170 5.424 ( -2.251 -6.449 -0.710) 6.868 7.049 ( -8.920 11.395 5.268) 15.400 7.138 ( -4.928 6.478 -3.444) 8.838 7.394 ( -10.786 -5.471 5.390) 13.242 7.437 ( -8.417 -6.249 1.209) 10.553 8.588 ( 11.260 -4.799 6.709) 13.958 8.645 ( 11.603 -10.469 1.145) 15.669 9.800 ( -2.330 1.688 0.990) 3.043 9.866 ( -2.821 -4.091 -5.332) 7.289 10.566 ( 7.780 -4.796 -1.351) 9.238 10.602 ( 7.733 -7.715 -4.601) 11.853 11.465 ( -1.589 -3.193 2.970) 4.641 11.491 ( -2.018 -5.584 0.303) 5.946 14.952 ( 1.744 3.143 0.651) 3.653 14.984 ( 1.843 -0.000 -2.615) 3.199 15.224 ( 0.375 0.128 1.163) 1.229 15.244 ( 0.608 -1.520 -0.791) 1.818 ======================= Grid point 407 (138/140) ======================= q-point: ( 0.25 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 4.979 4.316 4.027) 7.722 1.889 ( 4.250 1.260 -0.386) 4.449 1.993 ( 1.975 1.277 2.971) 3.789 2.079 ( -0.366 -4.995 -4.349) 6.633 2.572 ( -2.669 6.840 4.058) 8.389 2.621 ( -1.605 1.440 4.618) 5.096 2.651 ( -1.176 12.044 2.410) 12.339 2.816 ( -0.153 -1.826 -8.480) 8.676 3.418 ( 5.140 -1.098 2.134) 5.673 3.531 ( 4.312 -9.758 -8.752) 13.799 3.983 ( -4.604 3.712 4.098) 7.196 4.005 ( -5.165 1.740 2.822) 6.137 4.278 ( -9.996 5.840 -0.168) 11.578 4.343 ( -10.951 0.868 -5.651) 12.354 4.498 ( -18.993 -1.311 0.860) 19.058 4.528 ( -15.696 -3.392 -2.109) 16.196 5.029 ( 1.554 9.516 5.499) 11.100 5.086 ( 1.605 5.730 0.092) 5.952 5.351 ( -2.133 -3.688 2.185) 4.789 5.376 ( -2.126 -4.252 -0.006) 4.754 6.845 ( -10.312 12.704 5.991) 17.425 6.985 ( -9.905 8.502 -7.383) 14.997 7.164 ( -10.590 -11.989 4.618) 16.650 7.243 ( -10.147 -10.667 -3.005) 15.026 8.857 ( 14.572 -2.605 8.404) 17.022 8.913 ( 14.261 -8.145 2.862) 16.670 9.728 ( -4.926 1.059 2.115) 5.464 9.781 ( -5.628 -3.785 -2.995) 7.415 10.763 ( 11.023 -4.260 -1.081) 11.867 10.796 ( 10.767 -6.991 -4.079) 13.470 11.418 ( -3.174 -4.728 1.638) 5.926 11.432 ( -3.875 -6.058 0.195) 7.194 15.000 ( 2.815 4.519 0.909) 5.401 15.033 ( 2.754 1.789 -2.422) 4.081 15.232 ( 0.331 -1.432 1.211) 1.904 15.256 ( 0.484 -3.102 -1.192) 3.358 ======================= Grid point 408 (139/140) ======================= q-point: ( 0.38 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 5.809 4.853 3.650) 8.403 2.000 ( 5.759 1.886 -1.285) 6.195 2.048 ( 3.220 -0.563 1.141) 3.462 2.081 ( 0.621 -3.247 -1.791) 3.759 2.526 ( -1.634 8.202 2.949) 8.868 2.565 ( -2.886 9.910 -0.582) 10.338 2.661 ( 1.433 0.920 6.942) 7.148 2.792 ( -2.561 -5.283 -5.540) 8.073 3.513 ( 3.875 3.064 2.160) 5.392 3.611 ( 2.680 -5.366 -6.912) 9.152 3.827 ( -10.385 3.760 2.193) 11.260 3.837 ( -11.028 2.857 1.217) 11.457 4.078 ( -6.511 5.124 -0.057) 8.285 4.120 ( -7.918 6.458 -3.903) 10.938 4.215 ( -8.251 -7.462 1.952) 11.295 4.279 ( -9.287 -8.374 -4.227) 13.200 5.081 ( 2.956 11.454 5.087) 12.877 5.126 ( 1.585 9.448 0.717) 9.607 5.319 ( -0.981 -4.137 3.217) 5.331 5.342 ( -1.420 -3.823 0.986) 4.196 6.679 ( -5.394 12.474 2.444) 13.809 6.779 ( -9.370 10.489 -6.947) 15.687 7.003 ( -5.209 -16.447 1.927) 17.359 7.059 ( -7.522 -14.481 -3.343) 16.657 9.146 ( 13.788 -1.268 8.097) 16.040 9.194 ( 13.453 -6.109 3.179) 15.114 9.598 ( -8.155 0.281 4.084) 9.125 9.641 ( -8.385 -3.842 -0.166) 9.224 10.980 ( 10.037 -3.218 -0.764) 10.568 11.005 ( 9.527 -5.196 -3.057) 11.274 11.335 ( -5.232 -7.020 -0.094) 8.756 11.339 ( -5.027 -7.294 -0.416) 8.869 15.057 ( 2.639 6.538 0.862) 7.103 15.083 ( 1.862 5.358 -1.682) 5.916 15.237 ( 0.253 -4.748 0.772) 4.817 15.258 ( -0.294 -5.401 -1.311) 5.566 ======================= Grid point 409 (140/140) ======================= q-point: (-0.50 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -2.419 3.664 1.283) 4.574 2.039 ( 2.419 3.664 1.283) 4.574 2.095 ( -0.854 -1.566 -0.708) 1.919 2.095 ( 0.854 -1.566 -0.708) 1.919 2.523 ( -1.305 11.439 1.346) 11.592 2.523 ( 1.305 11.439 1.346) 11.592 2.714 ( -4.166 -6.583 1.539) 7.941 2.714 ( 4.166 -6.583 1.539) 7.941 3.582 ( -4.312 8.908 -1.777) 10.055 3.582 ( 4.312 8.908 -1.777) 10.055 3.709 ( -1.069 -2.594 -0.044) 2.806 3.709 ( 1.069 -2.594 -0.044) 2.806 4.039 ( -1.114 3.389 -1.100) 3.733 4.039 ( 1.114 3.389 -1.100) 3.733 4.154 ( -2.363 -8.010 -1.601) 8.504 4.154 ( 2.363 -8.010 -1.601) 8.504 5.129 ( -1.414 12.413 2.922) 12.831 5.129 ( 1.414 12.413 2.922) 12.831 5.318 ( -0.802 -4.867 2.544) 5.550 5.318 ( 0.802 -4.867 2.544) 5.550 6.651 ( -2.759 11.501 -2.794) 12.153 6.651 ( 2.759 11.501 -2.794) 12.153 6.964 ( -1.499 -16.852 -1.352) 16.973 6.964 ( 1.499 -16.852 -1.352) 16.973 9.397 ( -9.869 -0.163 6.110) 11.609 9.397 ( 9.869 -0.163 6.110) 11.609 9.447 ( -9.669 -4.875 2.368) 11.084 9.447 ( 9.669 -4.875 2.368) 11.084 11.126 ( -1.302 -0.024 -0.919) 1.594 11.126 ( 1.302 -0.024 -0.919) 1.594 11.251 ( -0.750 -11.472 -1.504) 11.595 11.251 ( 0.750 -11.472 -1.504) 11.595 15.094 ( -0.807 7.922 -0.089) 7.963 15.094 ( 0.807 7.922 -0.089) 7.963 15.247 ( -0.693 -7.061 -0.559) 7.117 15.247 ( 0.693 -7.061 -0.559) 7.117 =================== 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 3/26208 10.0 198.522 179.318 203.485 0.000 0.000 -0.000 3/26208 20.0 36.347 52.810 40.481 0.000 0.000 -0.000 3/26208 30.0 15.712 26.202 18.121 0.000 0.000 -0.000 3/26208 40.0 9.480 16.628 11.075 0.000 0.000 -0.000 3/26208 50.0 6.790 12.104 7.927 0.000 0.000 -0.000 3/26208 60.0 5.350 9.560 6.202 0.000 0.000 -0.000 3/26208 70.0 4.456 7.955 5.121 0.000 0.000 -0.000 3/26208 80.0 3.841 6.857 4.379 0.000 0.000 -0.000 3/26208 90.0 3.388 6.062 3.835 0.000 0.000 -0.000 3/26208 100.0 3.038 5.458 3.418 0.000 0.000 -0.000 3/26208 110.0 2.757 4.983 3.086 0.000 0.000 -0.000 3/26208 120.0 2.526 4.598 2.816 0.000 0.000 -0.000 3/26208 130.0 2.332 4.277 2.591 0.000 0.000 -0.000 3/26208 140.0 2.167 4.006 2.401 0.000 0.000 -0.000 3/26208 150.0 2.024 3.771 2.238 0.000 0.000 -0.000 3/26208 160.0 1.900 3.565 2.096 0.000 0.000 -0.000 3/26208 170.0 1.790 3.383 1.971 0.000 0.000 -0.000 3/26208 180.0 1.692 3.220 1.861 0.000 0.000 -0.000 3/26208 190.0 1.605 3.072 1.763 0.000 0.000 -0.000 3/26208 200.0 1.526 2.939 1.674 0.000 0.000 -0.000 3/26208 210.0 1.455 2.816 1.595 0.000 0.000 -0.000 3/26208 220.0 1.390 2.704 1.522 0.000 0.000 -0.000 3/26208 230.0 1.331 2.600 1.456 0.000 0.000 -0.000 3/26208 240.0 1.277 2.505 1.396 0.000 0.000 -0.000 3/26208 250.0 1.227 2.415 1.340 0.000 0.000 -0.000 3/26208 260.0 1.181 2.332 1.289 0.000 0.000 -0.000 3/26208 270.0 1.138 2.255 1.242 0.000 0.000 -0.000 3/26208 280.0 1.098 2.182 1.198 0.000 0.000 -0.000 3/26208 290.0 1.061 2.114 1.157 0.000 0.000 -0.000 3/26208 300.0 1.026 2.050 1.118 0.000 0.000 -0.000 3/26208 310.0 0.994 1.990 1.082 0.000 0.000 -0.000 3/26208 320.0 0.963 1.932 1.049 0.000 0.000 -0.000 3/26208 330.0 0.934 1.879 1.017 0.000 0.000 -0.000 3/26208 340.0 0.907 1.828 0.988 0.000 0.000 -0.000 3/26208 350.0 0.882 1.779 0.960 0.000 0.000 -0.000 3/26208 360.0 0.858 1.733 0.933 0.000 0.000 -0.000 3/26208 370.0 0.835 1.689 0.908 0.000 0.000 -0.000 3/26208 380.0 0.813 1.648 0.884 0.000 0.000 -0.000 3/26208 390.0 0.793 1.608 0.862 0.000 0.000 -0.000 3/26208 400.0 0.773 1.570 0.840 0.000 0.000 -0.000 3/26208 410.0 0.755 1.534 0.820 0.000 0.000 -0.000 3/26208 420.0 0.737 1.500 0.801 0.000 0.000 -0.000 3/26208 430.0 0.720 1.467 0.782 0.000 0.000 -0.000 3/26208 440.0 0.704 1.435 0.764 0.000 0.000 -0.000 3/26208 450.0 0.688 1.405 0.747 0.000 0.000 -0.000 3/26208 460.0 0.673 1.376 0.731 0.000 0.000 -0.000 3/26208 470.0 0.659 1.348 0.716 0.000 0.000 -0.000 3/26208 480.0 0.646 1.321 0.701 0.000 0.000 -0.000 3/26208 490.0 0.633 1.295 0.687 0.000 0.000 -0.000 3/26208 500.0 0.620 1.270 0.673 0.000 0.000 -0.000 3/26208 510.0 0.608 1.246 0.660 0.000 0.000 -0.000 3/26208 520.0 0.596 1.223 0.647 0.000 0.000 -0.000 3/26208 530.0 0.585 1.201 0.635 0.000 0.000 -0.000 3/26208 540.0 0.575 1.180 0.623 0.000 0.000 -0.000 3/26208 550.0 0.564 1.159 0.612 0.000 0.000 -0.000 3/26208 560.0 0.554 1.139 0.601 0.000 0.000 -0.000 3/26208 570.0 0.545 1.120 0.591 0.000 0.000 -0.000 3/26208 580.0 0.535 1.101 0.581 0.000 0.000 -0.000 3/26208 590.0 0.526 1.083 0.571 0.000 0.000 -0.000 3/26208 600.0 0.518 1.065 0.561 0.000 0.000 -0.000 3/26208 610.0 0.509 1.048 0.552 0.000 0.000 -0.000 3/26208 620.0 0.501 1.032 0.543 0.000 0.000 -0.000 3/26208 630.0 0.493 1.016 0.535 0.000 0.000 -0.000 3/26208 640.0 0.485 1.001 0.526 0.000 0.000 -0.000 3/26208 650.0 0.478 0.986 0.518 0.000 0.000 -0.000 3/26208 660.0 0.471 0.971 0.511 0.000 0.000 -0.000 3/26208 670.0 0.464 0.957 0.503 0.000 0.000 -0.000 3/26208 680.0 0.457 0.943 0.496 0.000 0.000 -0.000 3/26208 690.0 0.450 0.930 0.488 0.000 0.000 -0.000 3/26208 700.0 0.444 0.917 0.481 0.000 0.000 -0.000 3/26208 710.0 0.438 0.904 0.475 0.000 0.000 -0.000 3/26208 720.0 0.432 0.892 0.468 0.000 0.000 -0.000 3/26208 730.0 0.426 0.880 0.462 0.000 0.000 -0.000 3/26208 740.0 0.420 0.868 0.455 0.000 0.000 -0.000 3/26208 750.0 0.415 0.857 0.449 0.000 0.000 -0.000 3/26208 760.0 0.409 0.846 0.444 0.000 0.000 -0.000 3/26208 770.0 0.404 0.835 0.438 0.000 0.000 -0.000 3/26208 780.0 0.399 0.825 0.432 0.000 0.000 -0.000 3/26208 790.0 0.394 0.814 0.427 0.000 0.000 -0.000 3/26208 800.0 0.389 0.804 0.421 0.000 0.000 -0.000 3/26208 810.0 0.384 0.795 0.416 0.000 0.000 -0.000 3/26208 820.0 0.379 0.785 0.411 0.000 0.000 -0.000 3/26208 830.0 0.375 0.776 0.406 0.000 0.000 -0.000 3/26208 840.0 0.370 0.767 0.401 0.000 0.000 -0.000 3/26208 850.0 0.366 0.758 0.397 0.000 0.000 -0.000 3/26208 860.0 0.362 0.749 0.392 0.000 0.000 -0.000 3/26208 870.0 0.358 0.741 0.388 0.000 0.000 -0.000 3/26208 880.0 0.354 0.732 0.383 0.000 0.000 -0.000 3/26208 890.0 0.350 0.724 0.379 0.000 0.000 -0.000 3/26208 900.0 0.346 0.716 0.375 0.000 0.000 -0.000 3/26208 910.0 0.342 0.708 0.371 0.000 0.000 -0.000 3/26208 920.0 0.338 0.701 0.367 0.000 0.000 -0.000 3/26208 930.0 0.335 0.693 0.363 0.000 0.000 -0.000 3/26208 940.0 0.331 0.686 0.359 0.000 0.000 -0.000 3/26208 950.0 0.328 0.679 0.355 0.000 0.000 -0.000 3/26208 960.0 0.324 0.672 0.351 0.000 0.000 -0.000 3/26208 970.0 0.321 0.665 0.348 0.000 0.000 -0.000 3/26208 980.0 0.318 0.658 0.344 0.000 0.000 -0.000 3/26208 990.0 0.314 0.652 0.341 0.000 0.000 -0.000 3/26208 1000.0 0.311 0.645 0.337 0.000 0.000 -0.000 3/26208 Thermal conductivity related properties were written into "kappa-m8137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:03:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|