----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:43:49]------------------------- 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 7.196001490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.223639480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.558727710000001 Atomic positions (fractional): *1 S 0.13947417869222 0.75000000000000 0.06900461568895 32.065 2 S 0.86052582130778 0.25000000000000 0.93099538431105 32.065 3 S 0.63947417869222 0.75000000000000 0.43099538431105 32.065 4 S 0.36052582130778 0.25000000000000 0.56900461568895 32.065 *5 S 0.03002507067130 0.75000000000000 0.66650569756270 32.065 6 S 0.96997492932870 0.25000000000000 0.33349430243730 32.065 7 S 0.53002507067130 0.75000000000000 0.83349430243730 32.065 8 S 0.46997492932870 0.25000000000000 0.16650569756270 32.065 *9 Th 0.75079399090196 0.75000000000000 0.12078220932623 232.038 10 Th 0.24920600909804 0.25000000000000 0.87921779067377 232.038 11 Th 0.25079399090196 0.75000000000000 0.37921779067377 232.038 12 Th 0.74920600909804 0.25000000000000 0.62078220932623 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.196001490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.223639480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.558727710000001 Atomic positions (fractional): *1 S 0.13947417869222 0.75000000000000 0.06900461568895 32.065 > 1 2 S 0.86052582130778 0.25000000000000 0.93099538431105 32.065 > 2 3 S 0.63947417869222 0.75000000000000 0.43099538431105 32.065 > 3 4 S 0.36052582130778 0.25000000000000 0.56900461568895 32.065 > 4 *5 S 0.03002507067130 0.75000000000000 0.66650569756270 32.065 > 5 6 S 0.96997492932870 0.25000000000000 0.33349430243730 32.065 > 6 7 S 0.53002507067130 0.75000000000000 0.83349430243730 32.065 > 7 8 S 0.46997492932870 0.25000000000000 0.16650569756270 32.065 > 8 *9 Th 0.75079399090196 0.75000000000000 0.12078220932623 232.038 > 9 10 Th 0.24920600909804 0.25000000000000 0.87921779067377 232.038 > 10 11 Th 0.25079399090196 0.75000000000000 0.37921779067377 232.038 > 11 12 Th 0.74920600909804 0.25000000000000 0.62078220932623 232.038 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.392002979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.670918440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.117455420000002 Atomic positions (fractional): *1 S 0.06973708934611 0.25000000000000 0.03450230784447 32.065 > 1 2 S 0.56973708934611 0.25000000000000 0.03450230784447 32.065 > 1 3 S 0.06973708934611 0.58333333333333 0.03450230784447 32.065 > 1 4 S 0.56973708934611 0.58333333333333 0.03450230784447 32.065 > 1 5 S 0.06973708934611 0.91666666666667 0.03450230784447 32.065 > 1 6 S 0.56973708934611 0.91666666666667 0.03450230784447 32.065 > 1 7 S 0.06973708934611 0.25000000000000 0.53450230784448 32.065 > 1 8 S 0.56973708934611 0.25000000000000 0.53450230784448 32.065 > 1 9 S 0.06973708934611 0.58333333333333 0.53450230784448 32.065 > 1 10 S 0.56973708934611 0.58333333333333 0.53450230784448 32.065 > 1 11 S 0.06973708934611 0.91666666666667 0.53450230784448 32.065 > 1 12 S 0.56973708934611 0.91666666666667 0.53450230784448 32.065 > 1 13 S 0.43026291065389 0.08333333333333 0.46549769215553 32.065 > 2 14 S 0.93026291065389 0.08333333333333 0.46549769215553 32.065 > 2 15 S 0.43026291065389 0.41666666666667 0.46549769215553 32.065 > 2 16 S 0.93026291065389 0.41666666666667 0.46549769215553 32.065 > 2 17 S 0.43026291065389 0.75000000000000 0.46549769215553 32.065 > 2 18 S 0.93026291065389 0.75000000000000 0.46549769215553 32.065 > 2 19 S 0.43026291065389 0.08333333333333 0.96549769215552 32.065 > 2 20 S 0.93026291065389 0.08333333333333 0.96549769215552 32.065 > 2 21 S 0.43026291065389 0.41666666666667 0.96549769215552 32.065 > 2 22 S 0.93026291065389 0.41666666666667 0.96549769215552 32.065 > 2 23 S 0.43026291065389 0.75000000000000 0.96549769215552 32.065 > 2 24 S 0.93026291065389 0.75000000000000 0.96549769215552 32.065 > 2 25 S 0.31973708934611 0.25000000000000 0.21549769215553 32.065 > 3 26 S 0.81973708934611 0.25000000000000 0.21549769215553 32.065 > 3 27 S 0.31973708934611 0.58333333333333 0.21549769215553 32.065 > 3 28 S 0.81973708934611 0.58333333333333 0.21549769215553 32.065 > 3 29 S 0.31973708934611 0.91666666666667 0.21549769215553 32.065 > 3 30 S 0.81973708934611 0.91666666666667 0.21549769215553 32.065 > 3 31 S 0.31973708934611 0.25000000000000 0.71549769215552 32.065 > 3 32 S 0.81973708934611 0.25000000000000 0.71549769215552 32.065 > 3 33 S 0.31973708934611 0.58333333333333 0.71549769215552 32.065 > 3 34 S 0.81973708934611 0.58333333333333 0.71549769215552 32.065 > 3 35 S 0.31973708934611 0.91666666666667 0.71549769215552 32.065 > 3 36 S 0.81973708934611 0.91666666666667 0.71549769215552 32.065 > 3 37 S 0.18026291065389 0.08333333333333 0.28450230784447 32.065 > 4 38 S 0.68026291065389 0.08333333333333 0.28450230784447 32.065 > 4 39 S 0.18026291065389 0.41666666666667 0.28450230784447 32.065 > 4 40 S 0.68026291065389 0.41666666666667 0.28450230784447 32.065 > 4 41 S 0.18026291065389 0.75000000000000 0.28450230784447 32.065 > 4 42 S 0.68026291065389 0.75000000000000 0.28450230784447 32.065 > 4 43 S 0.18026291065389 0.08333333333333 0.78450230784448 32.065 > 4 44 S 0.68026291065389 0.08333333333333 0.78450230784448 32.065 > 4 45 S 0.18026291065389 0.41666666666667 0.78450230784448 32.065 > 4 46 S 0.68026291065389 0.41666666666667 0.78450230784448 32.065 > 4 47 S 0.18026291065389 0.75000000000000 0.78450230784448 32.065 > 4 48 S 0.68026291065389 0.75000000000000 0.78450230784448 32.065 > 4 *49 S 0.01501253533565 0.25000000000000 0.33325284878135 32.065 > 5 50 S 0.51501253533565 0.25000000000000 0.33325284878135 32.065 > 5 51 S 0.01501253533565 0.58333333333333 0.33325284878135 32.065 > 5 52 S 0.51501253533565 0.58333333333333 0.33325284878135 32.065 > 5 53 S 0.01501253533565 0.91666666666667 0.33325284878135 32.065 > 5 54 S 0.51501253533565 0.91666666666667 0.33325284878135 32.065 > 5 55 S 0.01501253533565 0.25000000000000 0.83325284878135 32.065 > 5 56 S 0.51501253533565 0.25000000000000 0.83325284878135 32.065 > 5 57 S 0.01501253533565 0.58333333333333 0.83325284878135 32.065 > 5 58 S 0.51501253533565 0.58333333333333 0.83325284878135 32.065 > 5 59 S 0.01501253533565 0.91666666666667 0.83325284878135 32.065 > 5 60 S 0.51501253533565 0.91666666666667 0.83325284878135 32.065 > 5 61 S 0.48498746466435 0.08333333333333 0.16674715121865 32.065 > 6 62 S 0.98498746466435 0.08333333333333 0.16674715121865 32.065 > 6 63 S 0.48498746466435 0.41666666666667 0.16674715121865 32.065 > 6 64 S 0.98498746466435 0.41666666666667 0.16674715121865 32.065 > 6 65 S 0.48498746466435 0.75000000000000 0.16674715121865 32.065 > 6 66 S 0.98498746466435 0.75000000000000 0.16674715121865 32.065 > 6 67 S 0.48498746466435 0.08333333333333 0.66674715121865 32.065 > 6 68 S 0.98498746466435 0.08333333333333 0.66674715121865 32.065 > 6 69 S 0.48498746466435 0.41666666666667 0.66674715121865 32.065 > 6 70 S 0.98498746466435 0.41666666666667 0.66674715121865 32.065 > 6 71 S 0.48498746466435 0.75000000000000 0.66674715121865 32.065 > 6 72 S 0.98498746466435 0.75000000000000 0.66674715121865 32.065 > 6 73 S 0.26501253533565 0.25000000000000 0.41674715121865 32.065 > 7 74 S 0.76501253533565 0.25000000000000 0.41674715121865 32.065 > 7 75 S 0.26501253533565 0.58333333333333 0.41674715121865 32.065 > 7 76 S 0.76501253533565 0.58333333333333 0.41674715121865 32.065 > 7 77 S 0.26501253533565 0.91666666666667 0.41674715121865 32.065 > 7 78 S 0.76501253533565 0.91666666666667 0.41674715121865 32.065 > 7 79 S 0.26501253533565 0.25000000000000 0.91674715121865 32.065 > 7 80 S 0.76501253533565 0.25000000000000 0.91674715121865 32.065 > 7 81 S 0.26501253533565 0.58333333333333 0.91674715121865 32.065 > 7 82 S 0.76501253533565 0.58333333333333 0.91674715121865 32.065 > 7 83 S 0.26501253533565 0.91666666666667 0.91674715121865 32.065 > 7 84 S 0.76501253533565 0.91666666666667 0.91674715121865 32.065 > 7 85 S 0.23498746466435 0.08333333333333 0.08325284878135 32.065 > 8 86 S 0.73498746466435 0.08333333333333 0.08325284878135 32.065 > 8 87 S 0.23498746466435 0.41666666666667 0.08325284878135 32.065 > 8 88 S 0.73498746466435 0.41666666666667 0.08325284878135 32.065 > 8 89 S 0.23498746466435 0.75000000000000 0.08325284878135 32.065 > 8 90 S 0.73498746466435 0.75000000000000 0.08325284878135 32.065 > 8 91 S 0.23498746466435 0.08333333333333 0.58325284878135 32.065 > 8 92 S 0.73498746466435 0.08333333333333 0.58325284878135 32.065 > 8 93 S 0.23498746466435 0.41666666666667 0.58325284878135 32.065 > 8 94 S 0.73498746466435 0.41666666666667 0.58325284878135 32.065 > 8 95 S 0.23498746466435 0.75000000000000 0.58325284878135 32.065 > 8 96 S 0.73498746466435 0.75000000000000 0.58325284878135 32.065 > 8 *97 Th 0.37539699545098 0.25000000000000 0.06039110466312 232.038 > 9 98 Th 0.87539699545098 0.25000000000000 0.06039110466312 232.038 > 9 99 Th 0.37539699545098 0.58333333333333 0.06039110466312 232.038 > 9 100 Th 0.87539699545098 0.58333333333333 0.06039110466312 232.038 > 9 101 Th 0.37539699545098 0.91666666666667 0.06039110466312 232.038 > 9 102 Th 0.87539699545098 0.91666666666667 0.06039110466312 232.038 > 9 103 Th 0.37539699545098 0.25000000000000 0.56039110466312 232.038 > 9 104 Th 0.87539699545098 0.25000000000000 0.56039110466312 232.038 > 9 105 Th 0.37539699545098 0.58333333333333 0.56039110466312 232.038 > 9 106 Th 0.87539699545098 0.58333333333333 0.56039110466312 232.038 > 9 107 Th 0.37539699545098 0.91666666666667 0.56039110466312 232.038 > 9 108 Th 0.87539699545098 0.91666666666667 0.56039110466312 232.038 > 9 109 Th 0.12460300454902 0.08333333333333 0.43960889533688 232.038 > 10 110 Th 0.62460300454902 0.08333333333333 0.43960889533688 232.038 > 10 111 Th 0.12460300454902 0.41666666666667 0.43960889533688 232.038 > 10 112 Th 0.62460300454902 0.41666666666667 0.43960889533688 232.038 > 10 113 Th 0.12460300454902 0.75000000000000 0.43960889533688 232.038 > 10 114 Th 0.62460300454902 0.75000000000000 0.43960889533688 232.038 > 10 115 Th 0.12460300454902 0.08333333333333 0.93960889533688 232.038 > 10 116 Th 0.62460300454902 0.08333333333333 0.93960889533688 232.038 > 10 117 Th 0.12460300454902 0.41666666666667 0.93960889533688 232.038 > 10 118 Th 0.62460300454902 0.41666666666667 0.93960889533688 232.038 > 10 119 Th 0.12460300454902 0.75000000000000 0.93960889533688 232.038 > 10 120 Th 0.62460300454902 0.75000000000000 0.93960889533688 232.038 > 10 121 Th 0.12539699545098 0.25000000000000 0.18960889533688 232.038 > 11 122 Th 0.62539699545098 0.25000000000000 0.18960889533688 232.038 > 11 123 Th 0.12539699545098 0.58333333333333 0.18960889533688 232.038 > 11 124 Th 0.62539699545098 0.58333333333333 0.18960889533688 232.038 > 11 125 Th 0.12539699545098 0.91666666666667 0.18960889533688 232.038 > 11 126 Th 0.62539699545098 0.91666666666667 0.18960889533688 232.038 > 11 127 Th 0.12539699545098 0.25000000000000 0.68960889533688 232.038 > 11 128 Th 0.62539699545098 0.25000000000000 0.68960889533688 232.038 > 11 129 Th 0.12539699545098 0.58333333333333 0.68960889533688 232.038 > 11 130 Th 0.62539699545098 0.58333333333333 0.68960889533688 232.038 > 11 131 Th 0.12539699545098 0.91666666666667 0.68960889533688 232.038 > 11 132 Th 0.62539699545098 0.91666666666667 0.68960889533688 232.038 > 11 133 Th 0.37460300454902 0.08333333333333 0.31039110466312 232.038 > 12 134 Th 0.87460300454902 0.08333333333333 0.31039110466312 232.038 > 12 135 Th 0.37460300454902 0.41666666666667 0.31039110466312 232.038 > 12 136 Th 0.87460300454902 0.41666666666667 0.31039110466312 232.038 > 12 137 Th 0.37460300454902 0.75000000000000 0.31039110466312 232.038 > 12 138 Th 0.87460300454902 0.75000000000000 0.31039110466312 232.038 > 12 139 Th 0.37460300454902 0.08333333333333 0.81039110466312 232.038 > 12 140 Th 0.87460300454902 0.08333333333333 0.81039110466312 232.038 > 12 141 Th 0.37460300454902 0.41666666666667 0.81039110466312 232.038 > 12 142 Th 0.87460300454902 0.41666666666667 0.81039110466312 232.038 > 12 143 Th 0.37460300454902 0.75000000000000 0.81039110466312 232.038 > 12 144 Th 0.87460300454902 0.75000000000000 0.81039110466312 232.038 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7705613 0.0000000 0.0000000 0.0000000 10.0198472 0.0000000 0.0000000 0.0000000 9.8203076 -------------------------- Born effective charges -------------------------- 1 S -2.4942222 0.0000000 0.2388751 0.0000000 -2.5932167 0.0000000 0.2779018 0.0000000 -3.3289654 2 S -2.4942222 0.0000000 0.2388751 0.0000000 -2.5932167 0.0000000 0.2779018 0.0000000 -3.3289654 3 S -2.4942222 0.0000000 -0.2388751 0.0000000 -2.5932167 0.0000000 -0.2779018 0.0000000 -3.3289654 4 S -2.4942222 0.0000000 -0.2388751 0.0000000 -2.5932167 0.0000000 -0.2779018 0.0000000 -3.3289654 5 S -3.0428900 0.0000000 -0.1038824 0.0000000 -3.2799593 0.0000000 -0.2243418 0.0000000 -2.4732939 6 S -3.0428900 0.0000000 -0.1038824 0.0000000 -3.2799593 0.0000000 -0.2243418 0.0000000 -2.4732939 7 S -3.0428900 0.0000000 0.1038824 0.0000000 -3.2799593 0.0000000 0.2243418 0.0000000 -2.4732939 8 S -3.0428900 0.0000000 0.1038824 0.0000000 -3.2799593 0.0000000 0.2243418 0.0000000 -2.4732939 9 Th 5.5371122 0.0000000 -0.2430049 0.0000000 5.8731760 0.0000000 -0.4429111 0.0000000 5.8022593 10 Th 5.5371122 0.0000000 -0.2430049 0.0000000 5.8731760 0.0000000 -0.4429111 0.0000000 5.8022593 11 Th 5.5371122 0.0000000 0.2430049 0.0000000 5.8731760 0.0000000 0.4429111 0.0000000 5.8022593 12 Th 5.5371122 0.0000000 0.2430049 0.0000000 5.8731760 0.0000000 0.4429111 0.0000000 5.8022593 ---------------------------------------------------------------------------- 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: 1.618 Solver_block: 200 / 240 - Time: 1.681 Solver_block: 240 / 240 - Time: 0.715 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.067 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:44:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:44:11]------------------------- 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 7.196001490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.223639480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.558727710000001 Atomic positions (fractional): 1 S 0.13947417869222 0.75000000000000 0.06900461568895 32.065 2 S 0.86052582130778 0.25000000000000 0.93099538431105 32.065 3 S 0.63947417869222 0.75000000000000 0.43099538431105 32.065 4 S 0.36052582130778 0.25000000000000 0.56900461568895 32.065 5 S 0.03002507067130 0.75000000000000 0.66650569756270 32.065 6 S 0.96997492932870 0.25000000000000 0.33349430243730 32.065 7 S 0.53002507067130 0.75000000000000 0.83349430243730 32.065 8 S 0.46997492932870 0.25000000000000 0.16650569756270 32.065 9 Th 0.75079399090196 0.75000000000000 0.12078220932623 232.038 10 Th 0.24920600909804 0.25000000000000 0.87921779067377 232.038 11 Th 0.25079399090196 0.75000000000000 0.37921779067377 232.038 12 Th 0.74920600909804 0.25000000000000 0.62078220932623 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.392002979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.670918440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.117455420000002 Atomic positions (fractional): 1 S 0.06973708934611 0.25000000000000 0.03450230784447 32.065 > 1 2 S 0.56973708934611 0.25000000000000 0.03450230784447 32.065 > 1 3 S 0.06973708934611 0.58333333333333 0.03450230784447 32.065 > 1 4 S 0.56973708934611 0.58333333333333 0.03450230784447 32.065 > 1 5 S 0.06973708934611 0.91666666666667 0.03450230784447 32.065 > 1 6 S 0.56973708934611 0.91666666666667 0.03450230784447 32.065 > 1 7 S 0.06973708934611 0.25000000000000 0.53450230784448 32.065 > 1 8 S 0.56973708934611 0.25000000000000 0.53450230784448 32.065 > 1 9 S 0.06973708934611 0.58333333333333 0.53450230784448 32.065 > 1 10 S 0.56973708934611 0.58333333333333 0.53450230784448 32.065 > 1 11 S 0.06973708934611 0.91666666666667 0.53450230784448 32.065 > 1 12 S 0.56973708934611 0.91666666666667 0.53450230784448 32.065 > 1 13 S 0.43026291065389 0.08333333333333 0.46549769215553 32.065 > 13 14 S 0.93026291065389 0.08333333333333 0.46549769215553 32.065 > 13 15 S 0.43026291065389 0.41666666666667 0.46549769215553 32.065 > 13 16 S 0.93026291065389 0.41666666666667 0.46549769215553 32.065 > 13 17 S 0.43026291065389 0.75000000000000 0.46549769215553 32.065 > 13 18 S 0.93026291065389 0.75000000000000 0.46549769215553 32.065 > 13 19 S 0.43026291065389 0.08333333333333 0.96549769215552 32.065 > 13 20 S 0.93026291065389 0.08333333333333 0.96549769215552 32.065 > 13 21 S 0.43026291065389 0.41666666666667 0.96549769215552 32.065 > 13 22 S 0.93026291065389 0.41666666666667 0.96549769215552 32.065 > 13 23 S 0.43026291065389 0.75000000000000 0.96549769215552 32.065 > 13 24 S 0.93026291065389 0.75000000000000 0.96549769215552 32.065 > 13 25 S 0.31973708934611 0.25000000000000 0.21549769215553 32.065 > 25 26 S 0.81973708934611 0.25000000000000 0.21549769215553 32.065 > 25 27 S 0.31973708934611 0.58333333333333 0.21549769215553 32.065 > 25 28 S 0.81973708934611 0.58333333333333 0.21549769215553 32.065 > 25 29 S 0.31973708934611 0.91666666666667 0.21549769215553 32.065 > 25 30 S 0.81973708934611 0.91666666666667 0.21549769215553 32.065 > 25 31 S 0.31973708934611 0.25000000000000 0.71549769215552 32.065 > 25 32 S 0.81973708934611 0.25000000000000 0.71549769215552 32.065 > 25 33 S 0.31973708934611 0.58333333333333 0.71549769215552 32.065 > 25 34 S 0.81973708934611 0.58333333333333 0.71549769215552 32.065 > 25 35 S 0.31973708934611 0.91666666666667 0.71549769215552 32.065 > 25 36 S 0.81973708934611 0.91666666666667 0.71549769215552 32.065 > 25 37 S 0.18026291065389 0.08333333333333 0.28450230784447 32.065 > 37 38 S 0.68026291065389 0.08333333333333 0.28450230784447 32.065 > 37 39 S 0.18026291065389 0.41666666666667 0.28450230784447 32.065 > 37 40 S 0.68026291065389 0.41666666666667 0.28450230784447 32.065 > 37 41 S 0.18026291065389 0.75000000000000 0.28450230784447 32.065 > 37 42 S 0.68026291065389 0.75000000000000 0.28450230784447 32.065 > 37 43 S 0.18026291065389 0.08333333333333 0.78450230784448 32.065 > 37 44 S 0.68026291065389 0.08333333333333 0.78450230784448 32.065 > 37 45 S 0.18026291065389 0.41666666666667 0.78450230784448 32.065 > 37 46 S 0.68026291065389 0.41666666666667 0.78450230784448 32.065 > 37 47 S 0.18026291065389 0.75000000000000 0.78450230784448 32.065 > 37 48 S 0.68026291065389 0.75000000000000 0.78450230784448 32.065 > 37 49 S 0.01501253533565 0.25000000000000 0.33325284878135 32.065 > 49 50 S 0.51501253533565 0.25000000000000 0.33325284878135 32.065 > 49 51 S 0.01501253533565 0.58333333333333 0.33325284878135 32.065 > 49 52 S 0.51501253533565 0.58333333333333 0.33325284878135 32.065 > 49 53 S 0.01501253533565 0.91666666666667 0.33325284878135 32.065 > 49 54 S 0.51501253533565 0.91666666666667 0.33325284878135 32.065 > 49 55 S 0.01501253533565 0.25000000000000 0.83325284878135 32.065 > 49 56 S 0.51501253533565 0.25000000000000 0.83325284878135 32.065 > 49 57 S 0.01501253533565 0.58333333333333 0.83325284878135 32.065 > 49 58 S 0.51501253533565 0.58333333333333 0.83325284878135 32.065 > 49 59 S 0.01501253533565 0.91666666666667 0.83325284878135 32.065 > 49 60 S 0.51501253533565 0.91666666666667 0.83325284878135 32.065 > 49 61 S 0.48498746466435 0.08333333333333 0.16674715121865 32.065 > 61 62 S 0.98498746466435 0.08333333333333 0.16674715121865 32.065 > 61 63 S 0.48498746466435 0.41666666666667 0.16674715121865 32.065 > 61 64 S 0.98498746466435 0.41666666666667 0.16674715121865 32.065 > 61 65 S 0.48498746466435 0.75000000000000 0.16674715121865 32.065 > 61 66 S 0.98498746466435 0.75000000000000 0.16674715121865 32.065 > 61 67 S 0.48498746466435 0.08333333333333 0.66674715121865 32.065 > 61 68 S 0.98498746466435 0.08333333333333 0.66674715121865 32.065 > 61 69 S 0.48498746466435 0.41666666666667 0.66674715121865 32.065 > 61 70 S 0.98498746466435 0.41666666666667 0.66674715121865 32.065 > 61 71 S 0.48498746466435 0.75000000000000 0.66674715121865 32.065 > 61 72 S 0.98498746466435 0.75000000000000 0.66674715121865 32.065 > 61 73 S 0.26501253533565 0.25000000000000 0.41674715121865 32.065 > 73 74 S 0.76501253533565 0.25000000000000 0.41674715121865 32.065 > 73 75 S 0.26501253533565 0.58333333333333 0.41674715121865 32.065 > 73 76 S 0.76501253533565 0.58333333333333 0.41674715121865 32.065 > 73 77 S 0.26501253533565 0.91666666666667 0.41674715121865 32.065 > 73 78 S 0.76501253533565 0.91666666666667 0.41674715121865 32.065 > 73 79 S 0.26501253533565 0.25000000000000 0.91674715121865 32.065 > 73 80 S 0.76501253533565 0.25000000000000 0.91674715121865 32.065 > 73 81 S 0.26501253533565 0.58333333333333 0.91674715121865 32.065 > 73 82 S 0.76501253533565 0.58333333333333 0.91674715121865 32.065 > 73 83 S 0.26501253533565 0.91666666666667 0.91674715121865 32.065 > 73 84 S 0.76501253533565 0.91666666666667 0.91674715121865 32.065 > 73 85 S 0.23498746466435 0.08333333333333 0.08325284878135 32.065 > 85 86 S 0.73498746466435 0.08333333333333 0.08325284878135 32.065 > 85 87 S 0.23498746466435 0.41666666666667 0.08325284878135 32.065 > 85 88 S 0.73498746466435 0.41666666666667 0.08325284878135 32.065 > 85 89 S 0.23498746466435 0.75000000000000 0.08325284878135 32.065 > 85 90 S 0.73498746466435 0.75000000000000 0.08325284878135 32.065 > 85 91 S 0.23498746466435 0.08333333333333 0.58325284878135 32.065 > 85 92 S 0.73498746466435 0.08333333333333 0.58325284878135 32.065 > 85 93 S 0.23498746466435 0.41666666666667 0.58325284878135 32.065 > 85 94 S 0.73498746466435 0.41666666666667 0.58325284878135 32.065 > 85 95 S 0.23498746466435 0.75000000000000 0.58325284878135 32.065 > 85 96 S 0.73498746466435 0.75000000000000 0.58325284878135 32.065 > 85 97 Th 0.37539699545098 0.25000000000000 0.06039110466312 232.038 > 97 98 Th 0.87539699545098 0.25000000000000 0.06039110466312 232.038 > 97 99 Th 0.37539699545098 0.58333333333333 0.06039110466312 232.038 > 97 100 Th 0.87539699545098 0.58333333333333 0.06039110466312 232.038 > 97 101 Th 0.37539699545098 0.91666666666667 0.06039110466312 232.038 > 97 102 Th 0.87539699545098 0.91666666666667 0.06039110466312 232.038 > 97 103 Th 0.37539699545098 0.25000000000000 0.56039110466312 232.038 > 97 104 Th 0.87539699545098 0.25000000000000 0.56039110466312 232.038 > 97 105 Th 0.37539699545098 0.58333333333333 0.56039110466312 232.038 > 97 106 Th 0.87539699545098 0.58333333333333 0.56039110466312 232.038 > 97 107 Th 0.37539699545098 0.91666666666667 0.56039110466312 232.038 > 97 108 Th 0.87539699545098 0.91666666666667 0.56039110466312 232.038 > 97 109 Th 0.12460300454902 0.08333333333333 0.43960889533688 232.038 > 109 110 Th 0.62460300454902 0.08333333333333 0.43960889533688 232.038 > 109 111 Th 0.12460300454902 0.41666666666667 0.43960889533688 232.038 > 109 112 Th 0.62460300454902 0.41666666666667 0.43960889533688 232.038 > 109 113 Th 0.12460300454902 0.75000000000000 0.43960889533688 232.038 > 109 114 Th 0.62460300454902 0.75000000000000 0.43960889533688 232.038 > 109 115 Th 0.12460300454902 0.08333333333333 0.93960889533688 232.038 > 109 116 Th 0.62460300454902 0.08333333333333 0.93960889533688 232.038 > 109 117 Th 0.12460300454902 0.41666666666667 0.93960889533688 232.038 > 109 118 Th 0.62460300454902 0.41666666666667 0.93960889533688 232.038 > 109 119 Th 0.12460300454902 0.75000000000000 0.93960889533688 232.038 > 109 120 Th 0.62460300454902 0.75000000000000 0.93960889533688 232.038 > 109 121 Th 0.12539699545098 0.25000000000000 0.18960889533688 232.038 > 121 122 Th 0.62539699545098 0.25000000000000 0.18960889533688 232.038 > 121 123 Th 0.12539699545098 0.58333333333333 0.18960889533688 232.038 > 121 124 Th 0.62539699545098 0.58333333333333 0.18960889533688 232.038 > 121 125 Th 0.12539699545098 0.91666666666667 0.18960889533688 232.038 > 121 126 Th 0.62539699545098 0.91666666666667 0.18960889533688 232.038 > 121 127 Th 0.12539699545098 0.25000000000000 0.68960889533688 232.038 > 121 128 Th 0.62539699545098 0.25000000000000 0.68960889533688 232.038 > 121 129 Th 0.12539699545098 0.58333333333333 0.68960889533688 232.038 > 121 130 Th 0.62539699545098 0.58333333333333 0.68960889533688 232.038 > 121 131 Th 0.12539699545098 0.91666666666667 0.68960889533688 232.038 > 121 132 Th 0.62539699545098 0.91666666666667 0.68960889533688 232.038 > 121 133 Th 0.37460300454902 0.08333333333333 0.31039110466312 232.038 > 133 134 Th 0.87460300454902 0.08333333333333 0.31039110466312 232.038 > 133 135 Th 0.37460300454902 0.41666666666667 0.31039110466312 232.038 > 133 136 Th 0.87460300454902 0.41666666666667 0.31039110466312 232.038 > 133 137 Th 0.37460300454902 0.75000000000000 0.31039110466312 232.038 > 133 138 Th 0.87460300454902 0.75000000000000 0.31039110466312 232.038 > 133 139 Th 0.37460300454902 0.08333333333333 0.81039110466312 232.038 > 133 140 Th 0.87460300454902 0.08333333333333 0.81039110466312 232.038 > 133 141 Th 0.37460300454902 0.41666666666667 0.81039110466312 232.038 > 133 142 Th 0.87460300454902 0.41666666666667 0.81039110466312 232.038 > 133 143 Th 0.37460300454902 0.75000000000000 0.81039110466312 232.038 > 133 144 Th 0.87460300454902 0.75000000000000 0.81039110466312 232.038 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7705613 0.0000000 0.0000000 0.0000000 10.0198472 0.0000000 0.0000000 0.0000000 9.8203076 -------------------------- Born effective charges -------------------------- 1 S -2.4942222 0.0000000 0.2388751 0.0000000 -2.5932167 0.0000000 0.2779018 0.0000000 -3.3289654 2 S -2.4942222 0.0000000 0.2388751 0.0000000 -2.5932167 0.0000000 0.2779018 0.0000000 -3.3289654 3 S -2.4942222 0.0000000 -0.2388751 0.0000000 -2.5932167 0.0000000 -0.2779018 0.0000000 -3.3289654 4 S -2.4942222 0.0000000 -0.2388751 0.0000000 -2.5932167 0.0000000 -0.2779018 0.0000000 -3.3289654 5 S -3.0428900 0.0000000 -0.1038824 0.0000000 -3.2799593 0.0000000 -0.2243418 0.0000000 -2.4732939 6 S -3.0428900 0.0000000 -0.1038824 0.0000000 -3.2799593 0.0000000 -0.2243418 0.0000000 -2.4732939 7 S -3.0428900 0.0000000 0.1038824 0.0000000 -3.2799593 0.0000000 0.2243418 0.0000000 -2.4732939 8 S -3.0428900 0.0000000 0.1038824 0.0000000 -3.2799593 0.0000000 0.2243418 0.0000000 -2.4732939 9 Th 5.5371122 0.0000000 -0.2430049 0.0000000 5.8731760 0.0000000 -0.4429111 0.0000000 5.8022593 10 Th 5.5371122 0.0000000 -0.2430049 0.0000000 5.8731760 0.0000000 -0.4429111 0.0000000 5.8022593 11 Th 5.5371122 0.0000000 0.2430049 0.0000000 5.8731760 0.0000000 0.4429111 0.0000000 5.8022593 12 Th 5.5371122 0.0000000 0.2430049 0.0000000 5.8731760 0.0000000 0.4429111 0.0000000 5.8022593 ---------------------------------------------------------------------------- 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 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:44:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:44:28]------------------------- 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 7.196001490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.223639480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.558727710000001 Atomic positions (fractional): 1 S 0.13947417869222 0.75000000000000 0.06900461568895 32.065 2 S 0.86052582130778 0.25000000000000 0.93099538431105 32.065 3 S 0.63947417869222 0.75000000000000 0.43099538431105 32.065 4 S 0.36052582130778 0.25000000000000 0.56900461568895 32.065 5 S 0.03002507067130 0.75000000000000 0.66650569756270 32.065 6 S 0.96997492932870 0.25000000000000 0.33349430243730 32.065 7 S 0.53002507067130 0.75000000000000 0.83349430243730 32.065 8 S 0.46997492932870 0.25000000000000 0.16650569756270 32.065 9 Th 0.75079399090196 0.75000000000000 0.12078220932623 232.038 10 Th 0.24920600909804 0.25000000000000 0.87921779067377 232.038 11 Th 0.25079399090196 0.75000000000000 0.37921779067377 232.038 12 Th 0.74920600909804 0.25000000000000 0.62078220932623 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.392002979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.670918440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.117455420000002 Atomic positions (fractional): 1 S 0.06973708934611 0.25000000000000 0.03450230784447 32.065 > 1 2 S 0.56973708934611 0.25000000000000 0.03450230784447 32.065 > 1 3 S 0.06973708934611 0.58333333333333 0.03450230784447 32.065 > 1 4 S 0.56973708934611 0.58333333333333 0.03450230784447 32.065 > 1 5 S 0.06973708934611 0.91666666666667 0.03450230784447 32.065 > 1 6 S 0.56973708934611 0.91666666666667 0.03450230784447 32.065 > 1 7 S 0.06973708934611 0.25000000000000 0.53450230784448 32.065 > 1 8 S 0.56973708934611 0.25000000000000 0.53450230784448 32.065 > 1 9 S 0.06973708934611 0.58333333333333 0.53450230784448 32.065 > 1 10 S 0.56973708934611 0.58333333333333 0.53450230784448 32.065 > 1 11 S 0.06973708934611 0.91666666666667 0.53450230784448 32.065 > 1 12 S 0.56973708934611 0.91666666666667 0.53450230784448 32.065 > 1 13 S 0.43026291065389 0.08333333333333 0.46549769215553 32.065 > 13 14 S 0.93026291065389 0.08333333333333 0.46549769215553 32.065 > 13 15 S 0.43026291065389 0.41666666666667 0.46549769215553 32.065 > 13 16 S 0.93026291065389 0.41666666666667 0.46549769215553 32.065 > 13 17 S 0.43026291065389 0.75000000000000 0.46549769215553 32.065 > 13 18 S 0.93026291065389 0.75000000000000 0.46549769215553 32.065 > 13 19 S 0.43026291065389 0.08333333333333 0.96549769215552 32.065 > 13 20 S 0.93026291065389 0.08333333333333 0.96549769215552 32.065 > 13 21 S 0.43026291065389 0.41666666666667 0.96549769215552 32.065 > 13 22 S 0.93026291065389 0.41666666666667 0.96549769215552 32.065 > 13 23 S 0.43026291065389 0.75000000000000 0.96549769215552 32.065 > 13 24 S 0.93026291065389 0.75000000000000 0.96549769215552 32.065 > 13 25 S 0.31973708934611 0.25000000000000 0.21549769215553 32.065 > 25 26 S 0.81973708934611 0.25000000000000 0.21549769215553 32.065 > 25 27 S 0.31973708934611 0.58333333333333 0.21549769215553 32.065 > 25 28 S 0.81973708934611 0.58333333333333 0.21549769215553 32.065 > 25 29 S 0.31973708934611 0.91666666666667 0.21549769215553 32.065 > 25 30 S 0.81973708934611 0.91666666666667 0.21549769215553 32.065 > 25 31 S 0.31973708934611 0.25000000000000 0.71549769215552 32.065 > 25 32 S 0.81973708934611 0.25000000000000 0.71549769215552 32.065 > 25 33 S 0.31973708934611 0.58333333333333 0.71549769215552 32.065 > 25 34 S 0.81973708934611 0.58333333333333 0.71549769215552 32.065 > 25 35 S 0.31973708934611 0.91666666666667 0.71549769215552 32.065 > 25 36 S 0.81973708934611 0.91666666666667 0.71549769215552 32.065 > 25 37 S 0.18026291065389 0.08333333333333 0.28450230784447 32.065 > 37 38 S 0.68026291065389 0.08333333333333 0.28450230784447 32.065 > 37 39 S 0.18026291065389 0.41666666666667 0.28450230784447 32.065 > 37 40 S 0.68026291065389 0.41666666666667 0.28450230784447 32.065 > 37 41 S 0.18026291065389 0.75000000000000 0.28450230784447 32.065 > 37 42 S 0.68026291065389 0.75000000000000 0.28450230784447 32.065 > 37 43 S 0.18026291065389 0.08333333333333 0.78450230784448 32.065 > 37 44 S 0.68026291065389 0.08333333333333 0.78450230784448 32.065 > 37 45 S 0.18026291065389 0.41666666666667 0.78450230784448 32.065 > 37 46 S 0.68026291065389 0.41666666666667 0.78450230784448 32.065 > 37 47 S 0.18026291065389 0.75000000000000 0.78450230784448 32.065 > 37 48 S 0.68026291065389 0.75000000000000 0.78450230784448 32.065 > 37 49 S 0.01501253533565 0.25000000000000 0.33325284878135 32.065 > 49 50 S 0.51501253533565 0.25000000000000 0.33325284878135 32.065 > 49 51 S 0.01501253533565 0.58333333333333 0.33325284878135 32.065 > 49 52 S 0.51501253533565 0.58333333333333 0.33325284878135 32.065 > 49 53 S 0.01501253533565 0.91666666666667 0.33325284878135 32.065 > 49 54 S 0.51501253533565 0.91666666666667 0.33325284878135 32.065 > 49 55 S 0.01501253533565 0.25000000000000 0.83325284878135 32.065 > 49 56 S 0.51501253533565 0.25000000000000 0.83325284878135 32.065 > 49 57 S 0.01501253533565 0.58333333333333 0.83325284878135 32.065 > 49 58 S 0.51501253533565 0.58333333333333 0.83325284878135 32.065 > 49 59 S 0.01501253533565 0.91666666666667 0.83325284878135 32.065 > 49 60 S 0.51501253533565 0.91666666666667 0.83325284878135 32.065 > 49 61 S 0.48498746466435 0.08333333333333 0.16674715121865 32.065 > 61 62 S 0.98498746466435 0.08333333333333 0.16674715121865 32.065 > 61 63 S 0.48498746466435 0.41666666666667 0.16674715121865 32.065 > 61 64 S 0.98498746466435 0.41666666666667 0.16674715121865 32.065 > 61 65 S 0.48498746466435 0.75000000000000 0.16674715121865 32.065 > 61 66 S 0.98498746466435 0.75000000000000 0.16674715121865 32.065 > 61 67 S 0.48498746466435 0.08333333333333 0.66674715121865 32.065 > 61 68 S 0.98498746466435 0.08333333333333 0.66674715121865 32.065 > 61 69 S 0.48498746466435 0.41666666666667 0.66674715121865 32.065 > 61 70 S 0.98498746466435 0.41666666666667 0.66674715121865 32.065 > 61 71 S 0.48498746466435 0.75000000000000 0.66674715121865 32.065 > 61 72 S 0.98498746466435 0.75000000000000 0.66674715121865 32.065 > 61 73 S 0.26501253533565 0.25000000000000 0.41674715121865 32.065 > 73 74 S 0.76501253533565 0.25000000000000 0.41674715121865 32.065 > 73 75 S 0.26501253533565 0.58333333333333 0.41674715121865 32.065 > 73 76 S 0.76501253533565 0.58333333333333 0.41674715121865 32.065 > 73 77 S 0.26501253533565 0.91666666666667 0.41674715121865 32.065 > 73 78 S 0.76501253533565 0.91666666666667 0.41674715121865 32.065 > 73 79 S 0.26501253533565 0.25000000000000 0.91674715121865 32.065 > 73 80 S 0.76501253533565 0.25000000000000 0.91674715121865 32.065 > 73 81 S 0.26501253533565 0.58333333333333 0.91674715121865 32.065 > 73 82 S 0.76501253533565 0.58333333333333 0.91674715121865 32.065 > 73 83 S 0.26501253533565 0.91666666666667 0.91674715121865 32.065 > 73 84 S 0.76501253533565 0.91666666666667 0.91674715121865 32.065 > 73 85 S 0.23498746466435 0.08333333333333 0.08325284878135 32.065 > 85 86 S 0.73498746466435 0.08333333333333 0.08325284878135 32.065 > 85 87 S 0.23498746466435 0.41666666666667 0.08325284878135 32.065 > 85 88 S 0.73498746466435 0.41666666666667 0.08325284878135 32.065 > 85 89 S 0.23498746466435 0.75000000000000 0.08325284878135 32.065 > 85 90 S 0.73498746466435 0.75000000000000 0.08325284878135 32.065 > 85 91 S 0.23498746466435 0.08333333333333 0.58325284878135 32.065 > 85 92 S 0.73498746466435 0.08333333333333 0.58325284878135 32.065 > 85 93 S 0.23498746466435 0.41666666666667 0.58325284878135 32.065 > 85 94 S 0.73498746466435 0.41666666666667 0.58325284878135 32.065 > 85 95 S 0.23498746466435 0.75000000000000 0.58325284878135 32.065 > 85 96 S 0.73498746466435 0.75000000000000 0.58325284878135 32.065 > 85 97 Th 0.37539699545098 0.25000000000000 0.06039110466312 232.038 > 97 98 Th 0.87539699545098 0.25000000000000 0.06039110466312 232.038 > 97 99 Th 0.37539699545098 0.58333333333333 0.06039110466312 232.038 > 97 100 Th 0.87539699545098 0.58333333333333 0.06039110466312 232.038 > 97 101 Th 0.37539699545098 0.91666666666667 0.06039110466312 232.038 > 97 102 Th 0.87539699545098 0.91666666666667 0.06039110466312 232.038 > 97 103 Th 0.37539699545098 0.25000000000000 0.56039110466312 232.038 > 97 104 Th 0.87539699545098 0.25000000000000 0.56039110466312 232.038 > 97 105 Th 0.37539699545098 0.58333333333333 0.56039110466312 232.038 > 97 106 Th 0.87539699545098 0.58333333333333 0.56039110466312 232.038 > 97 107 Th 0.37539699545098 0.91666666666667 0.56039110466312 232.038 > 97 108 Th 0.87539699545098 0.91666666666667 0.56039110466312 232.038 > 97 109 Th 0.12460300454902 0.08333333333333 0.43960889533688 232.038 > 109 110 Th 0.62460300454902 0.08333333333333 0.43960889533688 232.038 > 109 111 Th 0.12460300454902 0.41666666666667 0.43960889533688 232.038 > 109 112 Th 0.62460300454902 0.41666666666667 0.43960889533688 232.038 > 109 113 Th 0.12460300454902 0.75000000000000 0.43960889533688 232.038 > 109 114 Th 0.62460300454902 0.75000000000000 0.43960889533688 232.038 > 109 115 Th 0.12460300454902 0.08333333333333 0.93960889533688 232.038 > 109 116 Th 0.62460300454902 0.08333333333333 0.93960889533688 232.038 > 109 117 Th 0.12460300454902 0.41666666666667 0.93960889533688 232.038 > 109 118 Th 0.62460300454902 0.41666666666667 0.93960889533688 232.038 > 109 119 Th 0.12460300454902 0.75000000000000 0.93960889533688 232.038 > 109 120 Th 0.62460300454902 0.75000000000000 0.93960889533688 232.038 > 109 121 Th 0.12539699545098 0.25000000000000 0.18960889533688 232.038 > 121 122 Th 0.62539699545098 0.25000000000000 0.18960889533688 232.038 > 121 123 Th 0.12539699545098 0.58333333333333 0.18960889533688 232.038 > 121 124 Th 0.62539699545098 0.58333333333333 0.18960889533688 232.038 > 121 125 Th 0.12539699545098 0.91666666666667 0.18960889533688 232.038 > 121 126 Th 0.62539699545098 0.91666666666667 0.18960889533688 232.038 > 121 127 Th 0.12539699545098 0.25000000000000 0.68960889533688 232.038 > 121 128 Th 0.62539699545098 0.25000000000000 0.68960889533688 232.038 > 121 129 Th 0.12539699545098 0.58333333333333 0.68960889533688 232.038 > 121 130 Th 0.62539699545098 0.58333333333333 0.68960889533688 232.038 > 121 131 Th 0.12539699545098 0.91666666666667 0.68960889533688 232.038 > 121 132 Th 0.62539699545098 0.91666666666667 0.68960889533688 232.038 > 121 133 Th 0.37460300454902 0.08333333333333 0.31039110466312 232.038 > 133 134 Th 0.87460300454902 0.08333333333333 0.31039110466312 232.038 > 133 135 Th 0.37460300454902 0.41666666666667 0.31039110466312 232.038 > 133 136 Th 0.87460300454902 0.41666666666667 0.31039110466312 232.038 > 133 137 Th 0.37460300454902 0.75000000000000 0.31039110466312 232.038 > 133 138 Th 0.87460300454902 0.75000000000000 0.31039110466312 232.038 > 133 139 Th 0.37460300454902 0.08333333333333 0.81039110466312 232.038 > 133 140 Th 0.87460300454902 0.08333333333333 0.81039110466312 232.038 > 133 141 Th 0.37460300454902 0.41666666666667 0.81039110466312 232.038 > 133 142 Th 0.87460300454902 0.41666666666667 0.81039110466312 232.038 > 133 143 Th 0.37460300454902 0.75000000000000 0.81039110466312 232.038 > 133 144 Th 0.87460300454902 0.75000000000000 0.81039110466312 232.038 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7705613 0.0000000 0.0000000 0.0000000 10.0198472 0.0000000 0.0000000 0.0000000 9.8203076 -------------------------- Born effective charges -------------------------- 1 S -2.4942222 0.0000000 0.2388751 0.0000000 -2.5932167 0.0000000 0.2779018 0.0000000 -3.3289654 2 S -2.4942222 0.0000000 0.2388751 0.0000000 -2.5932167 0.0000000 0.2779018 0.0000000 -3.3289654 3 S -2.4942222 0.0000000 -0.2388751 0.0000000 -2.5932167 0.0000000 -0.2779018 0.0000000 -3.3289654 4 S -2.4942222 0.0000000 -0.2388751 0.0000000 -2.5932167 0.0000000 -0.2779018 0.0000000 -3.3289654 5 S -3.0428900 0.0000000 -0.1038824 0.0000000 -3.2799593 0.0000000 -0.2243418 0.0000000 -2.4732939 6 S -3.0428900 0.0000000 -0.1038824 0.0000000 -3.2799593 0.0000000 -0.2243418 0.0000000 -2.4732939 7 S -3.0428900 0.0000000 0.1038824 0.0000000 -3.2799593 0.0000000 0.2243418 0.0000000 -2.4732939 8 S -3.0428900 0.0000000 0.1038824 0.0000000 -3.2799593 0.0000000 0.2243418 0.0000000 -2.4732939 9 Th 5.5371122 0.0000000 -0.2430049 0.0000000 5.8731760 0.0000000 -0.4429111 0.0000000 5.8022593 10 Th 5.5371122 0.0000000 -0.2430049 0.0000000 5.8731760 0.0000000 -0.4429111 0.0000000 5.8022593 11 Th 5.5371122 0.0000000 0.2430049 0.0000000 5.8731760 0.0000000 0.4429111 0.0000000 5.8022593 12 Th 5.5371122 0.0000000 0.2430049 0.0000000 5.8731760 0.0000000 0.4429111 0.0000000 5.8022593 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 12 6 ] 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: 0.65, Number of G-points: 307, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| -0.000 ( 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 1.430 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.675 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.509 ( 0.000 0.000 0.000) 0.000 5.576 ( 0.000 0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.241 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 7.200 ( 0.000 0.000 0.000) 0.000 7.217 ( 0.000 0.000 0.000) 0.000 7.577 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 7.981 ( 0.000 0.000 0.000) 0.000 8.377 ( 0.000 0.000 0.000) 0.000 8.524 ( 0.000 0.000 0.000) 0.000 8.587 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.880 ( 0.000 0.000 0.000) 0.000 9.134 ( 0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 0.000) 0.000 9.979 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.463 ( 22.913 0.000 0.000) 22.913 0.508 ( 24.633 0.000 0.000) 24.633 0.905 ( 44.703 0.000 0.000) 44.703 1.462 ( 3.169 0.000 0.000) 3.169 1.797 ( -2.168 0.000 0.000) 2.168 1.881 ( -1.365 0.000 0.000) 1.365 1.919 ( -4.564 0.000 0.000) 4.564 2.383 ( -6.842 0.000 0.000) 6.842 2.518 ( -11.111 0.000 0.000) 11.111 3.364 ( 0.589 0.000 0.000) 0.589 3.459 ( 9.790 0.000 0.000) 9.790 4.221 ( -6.864 0.000 0.000) 6.864 4.700 ( 2.440 0.000 0.000) 2.440 5.099 ( -1.626 0.000 0.000) 1.626 5.195 ( 2.560 0.000 0.000) 2.560 5.523 ( 1.414 0.000 0.000) 1.414 5.563 ( -0.861 0.000 0.000) 0.861 5.721 ( -2.900 0.000 0.000) 2.900 5.911 ( -3.785 0.000 0.000) 3.785 5.953 ( -4.275 0.000 0.000) 4.275 6.213 ( -2.222 0.000 0.000) 2.222 6.308 ( -1.466 0.000 0.000) 1.466 7.232 ( 3.042 0.000 0.000) 3.042 7.252 ( 3.285 0.000 0.000) 3.285 7.457 ( 1.013 0.000 0.000) 1.013 7.623 ( -1.696 0.000 0.000) 1.696 7.961 ( -1.357 0.000 0.000) 1.357 8.327 ( -4.156 0.000 0.000) 4.156 8.535 ( 1.028 0.000 0.000) 1.028 8.583 ( 4.511 0.000 0.000) 4.511 8.643 ( 4.974 0.000 0.000) 4.974 8.647 ( -0.379 0.000 0.000) 0.379 8.895 ( 1.436 0.000 0.000) 1.436 9.117 ( -1.674 0.000 0.000) 1.674 9.710 ( 0.323 0.000 0.000) 0.323 10.029 ( -3.078 0.000 0.000) 3.078 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.901 ( 20.968 0.000 0.000) 20.968 0.961 ( 20.660 0.000 0.000) 20.660 1.546 ( 4.827 0.000 0.000) 4.827 1.726 ( -4.999 0.000 0.000) 4.999 1.746 ( 30.417 0.000 0.000) 30.417 1.801 ( 1.852 0.000 0.000) 1.852 1.839 ( -2.922 0.000 0.000) 2.922 2.225 ( -8.045 0.000 0.000) 8.045 2.286 ( -10.968 0.000 0.000) 10.968 3.325 ( -6.215 0.000 0.000) 6.215 3.654 ( 8.818 0.000 0.000) 8.818 4.047 ( -9.465 0.000 0.000) 9.465 4.769 ( 4.378 0.000 0.000) 4.378 5.050 ( -3.332 0.000 0.000) 3.332 5.265 ( 4.350 0.000 0.000) 4.350 5.563 ( 1.303 0.000 0.000) 1.303 5.564 ( 2.637 0.000 0.000) 2.637 5.625 ( -6.489 0.000 0.000) 6.489 5.817 ( -5.316 0.000 0.000) 5.316 5.849 ( -5.942 0.000 0.000) 5.942 6.178 ( -1.043 0.000 0.000) 1.043 6.261 ( -3.032 0.000 0.000) 3.032 7.309 ( 4.331 0.000 0.000) 4.331 7.334 ( 4.650 0.000 0.000) 4.650 7.470 ( -0.030 0.000 0.000) 0.030 7.576 ( -2.929 0.000 0.000) 2.929 7.956 ( 1.266 0.000 0.000) 1.266 8.230 ( -5.385 0.000 0.000) 5.385 8.561 ( 1.518 0.000 0.000) 1.518 8.635 ( -0.746 0.000 0.000) 0.746 8.680 ( 4.968 0.000 0.000) 4.968 8.748 ( 4.781 0.000 0.000) 4.781 8.934 ( 2.306 0.000 0.000) 2.306 9.072 ( -2.744 0.000 0.000) 2.744 9.725 ( 1.258 0.000 0.000) 1.258 9.946 ( -4.931 0.000 0.000) 4.931 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.286 ( 17.540 0.000 0.000) 17.540 1.319 ( 15.209 0.000 0.000) 15.209 1.559 ( -8.359 0.000 0.000) 8.359 1.586 ( -12.493 0.000 0.000) 12.493 1.673 ( 4.016 0.000 0.000) 4.016 1.766 ( -4.428 0.000 0.000) 4.428 2.102 ( -3.440 0.000 0.000) 3.440 2.114 ( -4.767 0.000 0.000) 4.767 2.503 ( 33.179 0.000 0.000) 33.179 3.056 ( -21.365 0.000 0.000) 21.365 3.795 ( 5.506 0.000 0.000) 5.506 3.895 ( -5.571 0.000 0.000) 5.571 4.867 ( 5.257 0.000 0.000) 5.257 4.968 ( -4.783 0.000 0.000) 4.783 5.363 ( 5.554 0.000 0.000) 5.554 5.487 ( -6.866 0.000 0.000) 6.866 5.620 ( 4.398 0.000 0.000) 4.398 5.627 ( 3.772 0.000 0.000) 3.772 5.714 ( -4.887 0.000 0.000) 4.887 5.727 ( -6.040 0.000 0.000) 6.040 6.174 ( 0.640 0.000 0.000) 0.640 6.204 ( -2.366 0.000 0.000) 2.366 7.391 ( 3.738 0.000 0.000) 3.738 7.427 ( 4.483 0.000 0.000) 4.483 7.450 ( -2.040 0.000 0.000) 2.040 7.509 ( -3.789 0.000 0.000) 3.789 8.014 ( 4.395 0.000 0.000) 4.395 8.118 ( -5.729 0.000 0.000) 5.729 8.591 ( 1.452 0.000 0.000) 1.452 8.617 ( -1.120 0.000 0.000) 1.120 8.770 ( 3.665 0.000 0.000) 3.665 8.806 ( 0.515 0.000 0.000) 0.515 8.978 ( 2.009 0.000 0.000) 2.009 9.019 ( -2.357 0.000 0.000) 2.357 9.767 ( 3.065 0.000 0.000) 3.065 9.846 ( -4.801 0.000 0.000) 4.801 ======================= Grid point 7 (5/112) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 0.000 19.717 0.000) 19.717 0.509 ( 0.000 24.798 0.000) 24.798 0.830 ( 0.000 40.253 0.000) 40.253 1.458 ( 0.000 2.837 0.000) 2.837 1.918 ( 0.000 8.964 0.000) 8.964 1.988 ( 0.000 2.818 0.000) 2.818 2.039 ( 0.000 13.562 0.000) 13.562 2.474 ( 0.000 2.195 0.000) 2.195 2.627 ( 0.000 -2.449 0.000) 2.449 3.003 ( 0.000 -0.006 0.000) 0.006 3.279 ( 0.000 -7.122 0.000) 7.122 4.253 ( 0.000 -3.828 0.000) 3.828 5.116 ( 0.000 0.049 0.000) 0.049 5.178 ( 0.000 1.032 0.000) 1.032 5.283 ( 0.000 -2.291 0.000) 2.291 5.464 ( 0.000 -3.473 0.000) 3.473 5.549 ( 0.000 -2.715 0.000) 2.715 5.876 ( 0.000 -6.008 0.000) 6.008 5.991 ( 0.000 -0.864 0.000) 0.864 6.093 ( 0.000 5.453 0.000) 5.453 6.219 ( 0.000 -1.980 0.000) 1.980 6.418 ( 0.000 7.938 0.000) 7.938 6.856 ( 0.000 -0.724 0.000) 0.724 6.856 ( 0.000 -17.908 0.000) 17.908 7.516 ( 0.000 13.249 0.000) 13.249 7.566 ( 0.000 -1.137 0.000) 1.137 8.027 ( 0.000 4.674 0.000) 4.674 8.145 ( 0.000 -25.188 0.000) 25.188 8.327 ( 0.000 -4.894 0.000) 4.894 8.551 ( 0.000 2.607 0.000) 2.607 8.883 ( 0.000 0.519 0.000) 0.519 8.986 ( 0.000 2.317 0.000) 2.317 9.000 ( 0.000 14.751 0.000) 14.751 9.110 ( 0.000 -1.026 0.000) 1.026 9.680 ( 0.000 -2.736 0.000) 2.736 9.948 ( 0.000 -3.061 0.000) 3.061 ======================= Grid point 8 (6/112) ======================= q-point: ( 0.14 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 17.022 11.938 0.000) 20.791 0.621 ( 15.500 14.289 0.000) 21.081 1.254 ( 32.085 26.368 0.000) 41.529 1.502 ( 4.268 3.886 0.000) 5.772 1.894 ( -2.553 8.596 0.000) 8.967 1.899 ( -6.242 1.180 0.000) 6.352 2.033 ( -1.284 13.999 0.000) 14.058 2.394 ( -7.376 1.443 0.000) 7.516 2.477 ( -10.480 -2.993 0.000) 10.899 3.276 ( 17.197 -7.217 0.000) 18.650 3.302 ( 1.547 -5.988 0.000) 6.185 4.187 ( -6.485 -3.411 0.000) 7.327 4.969 ( -16.314 10.548 0.000) 19.427 5.091 ( -2.399 -0.828 0.000) 2.538 5.204 ( 2.528 0.992 0.000) 2.715 5.436 ( 0.728 -6.889 0.000) 6.928 5.585 ( 0.881 0.282 0.000) 0.925 5.841 ( -3.094 -4.908 0.000) 5.802 5.876 ( -7.436 11.240 0.000) 13.477 5.968 ( -2.605 -0.064 0.000) 2.606 6.278 ( -1.987 4.994 0.000) 5.375 6.379 ( -3.555 6.363 0.000) 7.288 6.875 ( 1.879 -18.919 0.000) 19.012 7.046 ( 7.287 -22.446 0.000) 23.599 7.542 ( 2.334 11.936 0.000) 12.162 7.611 ( 3.058 -0.820 0.000) 3.166 7.978 ( -2.086 -0.633 0.000) 2.180 8.241 ( 6.806 -17.265 0.000) 18.558 8.374 ( 3.527 -5.034 0.000) 6.147 8.470 ( -6.747 3.099 0.000) 7.425 8.869 ( -1.460 9.091 0.000) 9.207 8.920 ( -0.391 5.242 0.000) 5.257 9.001 ( 0.049 13.576 0.000) 13.576 9.095 ( -1.490 -0.552 0.000) 1.590 9.686 ( 0.653 -2.377 0.000) 2.465 9.962 ( -0.804 -4.927 0.000) 4.992 ======================= Grid point 9 (7/112) ======================= q-point: ( 0.29 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 18.544 5.727 0.000) 19.409 1.001 ( 20.006 4.622 0.000) 20.533 1.614 ( 6.449 6.429 0.000) 9.106 1.752 ( -6.470 -3.144 0.000) 7.193 1.813 ( -5.597 7.772 0.000) 9.578 1.918 ( 22.716 14.487 0.000) 26.943 2.008 ( 6.756 16.313 0.000) 17.657 2.223 ( -8.750 -0.011 0.000) 8.750 2.263 ( -10.155 -1.942 0.000) 10.339 3.291 ( -4.311 -3.215 0.000) 5.378 3.562 ( 11.479 -6.576 0.000) 13.229 4.019 ( -9.396 -2.720 0.000) 9.782 4.813 ( -1.377 2.966 0.000) 3.270 5.026 ( -4.041 -2.391 0.000) 4.696 5.275 ( 4.492 1.014 0.000) 4.605 5.468 ( 2.139 -6.352 0.000) 6.703 5.607 ( 1.811 2.772 0.000) 3.311 5.736 ( -7.327 8.137 0.000) 10.949 5.767 ( -4.166 -3.374 0.000) 5.361 5.885 ( -5.518 1.776 0.000) 5.796 6.226 ( -2.165 4.417 0.000) 4.919 6.296 ( -4.284 3.645 0.000) 5.625 6.926 ( 3.127 -21.164 0.000) 21.394 7.099 ( -0.508 -24.442 0.000) 24.447 7.595 ( 2.691 8.684 0.000) 9.091 7.656 ( 1.346 1.335 0.000) 1.896 7.981 ( 2.359 1.490 0.000) 2.790 8.325 ( -7.060 5.329 0.000) 8.846 8.368 ( 5.517 -13.121 0.000) 14.233 8.442 ( 2.482 -6.893 0.000) 7.326 8.877 ( 2.002 12.529 0.000) 12.688 8.943 ( 1.852 0.992 0.000) 2.101 9.002 ( -0.022 10.744 0.000) 10.744 9.054 ( -2.533 0.631 0.000) 2.611 9.708 ( 1.574 -1.675 0.000) 2.298 9.910 ( -3.903 -3.317 0.000) 5.122 ======================= Grid point 10 (8/112) ======================= q-point: ( 0.43 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 15.488 1.595 0.000) 15.570 1.362 ( 15.464 3.287 0.000) 15.809 1.579 ( -10.182 0.168 0.000) 10.183 1.636 ( -9.424 7.099 0.000) 11.799 1.769 ( 5.891 8.978 0.000) 10.738 1.890 ( -5.459 11.591 0.000) 12.812 2.089 ( -3.790 -1.173 0.000) 3.967 2.098 ( -4.860 -1.236 0.000) 5.015 2.588 ( 29.245 8.229 0.000) 30.381 3.072 ( -18.322 1.668 0.000) 18.397 3.739 ( 6.775 -4.765 0.000) 8.282 3.859 ( -6.342 -3.303 0.000) 7.150 4.848 ( 3.787 -1.757 0.000) 4.175 4.937 ( -4.745 -3.043 0.000) 5.636 5.379 ( 5.816 1.466 0.000) 5.998 5.483 ( -2.809 -1.151 0.000) 3.036 5.629 ( -0.803 0.765 0.000) 1.109 5.665 ( 3.978 3.973 0.000) 5.622 5.682 ( -4.200 -2.803 0.000) 5.050 5.766 ( -5.953 3.231 0.000) 6.773 6.204 ( -0.058 2.860 0.000) 2.861 6.227 ( -2.422 2.403 0.000) 3.412 6.993 ( 3.506 -23.190 0.000) 23.454 7.059 ( -2.951 -24.235 0.000) 24.414 7.642 ( 1.891 5.725 0.000) 6.029 7.665 ( -0.396 3.521 0.000) 3.543 8.062 ( 5.481 3.693 0.000) 6.609 8.186 ( -6.777 4.608 0.000) 8.195 8.449 ( 2.555 -9.543 0.000) 9.879 8.471 ( 0.316 -7.270 0.000) 7.276 8.930 ( 3.085 10.721 0.000) 11.156 8.980 ( 1.600 0.290 0.000) 1.626 8.989 ( -2.218 11.587 0.000) 11.798 9.005 ( -1.440 -1.394 0.000) 2.004 9.752 ( 2.997 -1.376 0.000) 3.298 9.826 ( -4.250 -1.955 0.000) 4.678 ======================= Grid point 14 (9/112) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.769 ( 0.000 18.709 0.000) 18.709 0.962 ( 0.000 20.835 0.000) 20.835 1.512 ( 0.000 25.410 0.000) 25.410 1.538 ( 0.000 5.059 0.000) 5.059 2.091 ( 0.000 6.517 0.000) 6.517 2.138 ( 0.000 15.435 0.000) 15.435 2.364 ( 0.000 17.279 0.000) 17.279 2.556 ( 0.000 -4.698 0.000) 4.698 2.583 ( 0.000 9.744 0.000) 9.744 3.007 ( 0.000 0.822 0.000) 0.822 3.082 ( 0.000 -12.432 0.000) 12.432 4.147 ( 0.000 -6.750 0.000) 6.750 5.114 ( 0.000 -0.351 0.000) 0.351 5.192 ( 0.000 -6.664 0.000) 6.664 5.212 ( 0.000 2.488 0.000) 2.488 5.428 ( 0.000 0.511 0.000) 0.511 5.471 ( 0.000 -5.046 0.000) 5.046 5.756 ( 0.000 -5.806 0.000) 5.806 5.966 ( 0.000 -1.664 0.000) 1.664 6.177 ( 0.000 -2.001 0.000) 2.001 6.238 ( 0.000 8.898 0.000) 8.898 6.519 ( 0.000 -15.923 0.000) 15.923 6.571 ( 0.000 6.190 0.000) 6.190 6.825 ( 0.000 -2.550 0.000) 2.550 7.529 ( 0.000 -2.638 0.000) 2.638 7.654 ( 0.000 -23.270 0.000) 23.270 7.719 ( 0.000 7.475 0.000) 7.475 8.157 ( 0.000 7.804 0.000) 7.804 8.196 ( 0.000 -8.056 0.000) 8.056 8.618 ( 0.000 3.925 0.000) 3.925 8.906 ( 0.000 1.806 0.000) 1.806 8.999 ( 0.000 -5.703 0.000) 5.703 9.033 ( 0.000 2.198 0.000) 2.198 9.299 ( 0.000 11.265 0.000) 11.265 9.608 ( 0.000 -4.303 0.000) 4.303 9.863 ( 0.000 -5.437 0.000) 5.437 ======================= Grid point 15 (10/112) ======================= q-point: ( 0.14 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 9.722 15.144 0.000) 17.996 0.974 ( 3.755 18.727 0.000) 19.100 1.605 ( 6.438 6.161 0.000) 8.911 1.682 ( 11.109 12.122 0.000) 16.442 2.058 ( -3.227 6.099 0.000) 6.900 2.087 ( -0.801 19.997 0.000) 20.013 2.360 ( -1.254 14.422 0.000) 14.476 2.427 ( -8.426 1.717 0.000) 8.599 2.466 ( -10.066 6.223 0.000) 11.834 3.150 ( 5.060 -8.449 0.000) 9.849 3.197 ( 14.037 -1.986 0.000) 14.176 4.092 ( -5.341 -5.925 0.000) 7.977 5.066 ( -4.402 -1.704 0.000) 4.720 5.081 ( -12.779 2.583 0.000) 13.037 5.236 ( 2.328 2.271 0.000) 3.252 5.296 ( -1.336 -6.160 0.000) 6.303 5.551 ( 3.657 -3.537 0.000) 5.087 5.740 ( -1.759 -5.442 0.000) 5.719 5.952 ( -1.466 -1.237 0.000) 1.918 6.079 ( -6.071 9.159 0.000) 10.989 6.355 ( 3.364 2.503 0.000) 4.193 6.488 ( -3.828 -7.225 0.000) 8.176 6.547 ( -1.164 -3.137 0.000) 3.346 6.723 ( -6.742 -11.219 0.000) 13.089 7.588 ( 4.253 -1.679 0.000) 4.572 7.616 ( -1.222 -11.597 0.000) 11.662 7.814 ( 6.655 -2.330 0.000) 7.051 8.191 ( 3.268 6.197 0.000) 7.006 8.230 ( 2.700 -8.694 0.000) 9.104 8.539 ( -6.209 3.373 0.000) 7.066 8.926 ( 1.432 1.817 0.000) 2.314 8.987 ( -1.091 -5.579 0.000) 5.685 9.057 ( 1.762 4.848 0.000) 5.158 9.287 ( -1.231 10.820 0.000) 10.890 9.624 ( 1.531 -3.712 0.000) 4.016 9.860 ( -0.592 -5.502 0.000) 5.534 ======================= Grid point 16 (11/112) ======================= q-point: ( 0.29 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 12.675 8.545 0.000) 15.286 1.147 ( 12.773 9.543 0.000) 15.944 1.712 ( -5.244 -0.301 0.000) 5.253 1.771 ( 9.472 8.584 0.000) 12.783 1.969 ( -5.571 6.371 0.000) 8.463 2.197 ( -2.708 2.002 0.000) 3.368 2.241 ( -11.403 2.303 0.000) 11.633 2.277 ( -2.028 13.973 0.000) 14.120 2.413 ( 13.111 22.764 0.000) 26.270 3.218 ( 0.523 -3.326 0.000) 3.367 3.459 ( 11.554 -3.564 0.000) 12.091 3.949 ( -8.523 -4.077 0.000) 9.448 4.863 ( -6.925 2.479 0.000) 7.355 4.961 ( -5.632 -3.929 0.000) 6.867 5.305 ( 4.675 2.029 0.000) 5.096 5.336 ( 3.857 -6.824 0.000) 7.838 5.631 ( 4.388 -0.792 0.000) 4.459 5.683 ( -3.951 -5.588 0.000) 6.844 5.907 ( -3.086 0.524 0.000) 3.130 5.909 ( -11.028 8.642 0.000) 14.010 6.327 ( -3.685 5.355 0.000) 6.500 6.382 ( -5.759 1.075 0.000) 5.859 6.541 ( 0.423 -13.426 0.000) 13.433 6.644 ( -2.128 -20.206 0.000) 20.317 7.621 ( 1.427 -6.873 0.000) 7.020 7.655 ( 2.267 -0.926 0.000) 2.449 7.948 ( 6.555 -3.092 0.000) 7.248 8.264 ( -0.545 -8.923 0.000) 8.940 8.274 ( 4.595 2.844 0.000) 5.403 8.428 ( -3.840 2.988 0.000) 4.866 8.953 ( 1.191 0.199 0.000) 1.207 8.965 ( -0.902 -4.915 0.000) 4.998 9.089 ( 1.638 8.020 0.000) 8.186 9.251 ( -2.392 9.766 0.000) 10.054 9.664 ( 2.425 -2.574 0.000) 3.537 9.831 ( -2.223 -4.332 0.000) 4.869 ======================= Grid point 17 (12/112) ======================= q-point: ( 0.43 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 9.363 1.448 0.000) 9.475 1.394 ( 7.604 -0.071 0.000) 7.604 1.633 ( 1.031 4.955 0.000) 5.061 1.805 ( -10.402 9.106 0.000) 13.824 1.958 ( 6.784 6.387 0.000) 9.318 2.065 ( -6.292 0.395 0.000) 6.304 2.090 ( -0.976 4.139 0.000) 4.253 2.184 ( -6.559 14.740 0.000) 16.134 2.804 ( 20.129 12.969 0.000) 23.945 3.123 ( -10.782 3.622 0.000) 11.374 3.647 ( 7.603 -3.839 0.000) 8.517 3.786 ( -7.287 -3.437 0.000) 8.057 4.807 ( 0.561 -1.988 0.000) 2.065 4.860 ( -4.235 -4.383 0.000) 6.095 5.417 ( 5.791 2.219 0.000) 6.201 5.425 ( 4.375 -4.492 0.000) 6.271 5.597 ( -3.490 -5.963 0.000) 6.909 5.660 ( -7.771 1.584 0.000) 7.930 5.747 ( 2.498 3.464 0.000) 4.271 5.832 ( -4.324 2.697 0.000) 5.096 6.274 ( -1.202 3.206 0.000) 3.424 6.290 ( -2.965 2.098 0.000) 3.632 6.562 ( 1.647 -17.075 0.000) 17.155 6.602 ( -2.204 -19.301 0.000) 19.426 7.657 ( 1.740 -3.613 0.000) 4.010 7.677 ( -0.081 -1.617 0.000) 1.619 8.073 ( 6.144 -3.486 0.000) 7.064 8.192 ( -5.592 -5.263 0.000) 7.679 8.354 ( 3.134 0.409 0.000) 3.160 8.393 ( -0.976 0.205 0.000) 0.998 8.957 ( 0.163 -3.420 0.000) 3.424 8.964 ( -0.157 -1.608 0.000) 1.616 9.132 ( 2.831 8.586 0.000) 9.040 9.195 ( -3.174 8.789 0.000) 9.344 9.717 ( 2.917 -2.015 0.000) 3.545 9.777 ( -3.031 -2.707 0.000) 4.064 ======================= Grid point 21 (13/112) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 15.288 0.000) 15.288 1.324 ( 0.000 15.799 0.000) 15.799 1.647 ( 0.000 5.568 0.000) 5.568 1.799 ( 0.000 7.687 0.000) 7.687 2.160 ( 0.000 1.325 0.000) 1.325 2.423 ( 0.000 -5.573 0.000) 5.573 2.610 ( 0.000 4.879 0.000) 4.879 2.637 ( 0.000 27.709 0.000) 27.709 2.810 ( 0.000 -14.452 0.000) 14.452 2.845 ( 0.000 15.518 0.000) 15.518 3.091 ( 0.000 9.461 0.000) 9.461 3.998 ( 0.000 -7.954 0.000) 7.954 5.058 ( 0.000 -5.962 0.000) 5.962 5.100 ( 0.000 -1.015 0.000) 1.015 5.280 ( 0.000 4.396 0.000) 4.396 5.356 ( 0.000 -6.372 0.000) 6.372 5.482 ( 0.000 4.717 0.000) 4.717 5.646 ( 0.000 -5.642 0.000) 5.642 5.929 ( 0.000 -2.081 0.000) 2.081 6.148 ( 0.000 -0.836 0.000) 0.836 6.237 ( 0.000 -12.542 0.000) 12.542 6.430 ( 0.000 10.144 0.000) 10.144 6.587 ( 0.000 -6.653 0.000) 6.653 6.755 ( 0.000 -4.351 0.000) 4.351 7.313 ( 0.000 -8.639 0.000) 8.639 7.462 ( 0.000 -4.088 0.000) 4.088 7.824 ( 0.000 3.399 0.000) 3.399 8.019 ( 0.000 -9.675 0.000) 9.675 8.302 ( 0.000 6.267 0.000) 6.267 8.699 ( 0.000 4.165 0.000) 4.165 8.870 ( 0.000 -7.105 0.000) 7.105 8.950 ( 0.000 2.504 0.000) 2.504 9.068 ( 0.000 1.371 0.000) 1.371 9.472 ( 0.000 6.295 0.000) 6.295 9.525 ( 0.000 -3.602 0.000) 3.602 9.739 ( 0.000 -6.953 0.000) 6.953 ======================= Grid point 22 (14/112) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 4.691 13.073 0.000) 13.889 1.305 ( -0.607 14.406 0.000) 14.418 1.729 ( 7.768 5.904 0.000) 9.757 1.823 ( -0.302 5.340 0.000) 5.348 2.120 ( -3.499 1.214 0.000) 3.703 2.269 ( -8.233 -3.897 0.000) 9.108 2.564 ( -13.757 -0.104 0.000) 13.757 2.613 ( -0.087 15.111 0.000) 15.111 2.730 ( 5.162 20.845 0.000) 21.475 3.053 ( 9.694 1.693 0.000) 9.841 3.204 ( 10.125 4.129 0.000) 10.935 3.965 ( -3.334 -6.677 0.000) 7.463 5.027 ( -6.494 -2.005 0.000) 6.796 5.069 ( -0.259 -3.494 0.000) 3.504 5.256 ( -10.247 2.118 0.000) 10.463 5.296 ( 1.683 3.846 0.000) 4.198 5.459 ( 2.994 -5.053 0.000) 5.873 5.620 ( -2.666 -6.754 0.000) 7.261 5.928 ( -0.218 -1.199 0.000) 1.218 6.201 ( 0.287 1.174 0.000) 1.209 6.208 ( -2.601 -13.307 0.000) 13.559 6.415 ( -0.745 5.422 0.000) 5.473 6.581 ( -13.385 -3.187 0.000) 13.759 6.589 ( -0.152 -2.418 0.000) 2.422 7.333 ( 2.303 -9.719 0.000) 9.989 7.541 ( 5.676 -3.093 0.000) 6.464 7.856 ( 2.850 2.235 0.000) 3.622 8.040 ( 1.741 -10.339 0.000) 10.484 8.318 ( 1.478 5.593 0.000) 5.785 8.602 ( -7.175 3.072 0.000) 7.805 8.861 ( -0.736 -6.935 0.000) 6.974 8.955 ( -0.583 0.822 0.000) 1.008 9.126 ( 4.742 2.862 0.000) 5.539 9.453 ( -1.837 6.031 0.000) 6.304 9.553 ( 2.522 -3.085 0.000) 3.985 9.745 ( 0.444 -6.034 0.000) 6.050 ======================= Grid point 23 (15/112) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 5.529 7.139 0.000) 9.030 1.337 ( 3.744 8.838 0.000) 9.598 1.736 ( -6.136 2.035 0.000) 6.464 1.912 ( 8.598 4.665 0.000) 9.782 2.058 ( -1.447 3.946 0.000) 4.203 2.176 ( -3.015 -0.785 0.000) 3.116 2.291 ( -12.662 1.380 0.000) 12.737 2.583 ( -3.738 12.388 0.000) 12.939 2.862 ( 9.324 22.158 0.000) 24.040 3.200 ( 4.718 2.418 0.000) 5.301 3.422 ( 10.549 0.142 0.000) 10.550 3.871 ( -5.958 -3.582 0.000) 6.952 4.884 ( -6.941 -3.442 0.000) 7.748 4.930 ( -10.157 4.608 0.000) 11.154 5.209 ( 4.020 -5.711 0.000) 6.984 5.350 ( 3.889 2.059 0.000) 4.401 5.543 ( -4.895 -8.070 0.000) 9.438 5.565 ( 6.580 -5.873 0.000) 8.820 5.911 ( -1.735 -0.075 0.000) 1.736 6.021 ( -15.818 -0.496 0.000) 15.825 6.152 ( -2.440 -13.926 0.000) 14.138 6.340 ( -7.490 -4.070 0.000) 8.525 6.465 ( 1.797 5.500 0.000) 5.786 6.570 ( -1.646 4.586 0.000) 4.873 7.411 ( 5.347 -10.514 0.000) 11.796 7.622 ( 1.883 -2.519 0.000) 3.145 7.921 ( 3.416 -0.683 0.000) 3.483 8.067 ( 0.370 -10.718 0.000) 10.725 8.356 ( 2.156 3.989 0.000) 4.535 8.477 ( -4.723 2.057 0.000) 5.151 8.851 ( 0.064 -6.381 0.000) 6.381 8.933 ( -1.347 -2.518 0.000) 2.856 9.210 ( 3.444 4.902 0.000) 5.991 9.403 ( -3.116 5.735 0.000) 6.527 9.614 ( 3.349 -2.328 0.000) 4.079 9.747 ( -0.428 -4.132 0.000) 4.154 ======================= Grid point 24 (16/112) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 3.279 0.672 0.000) 3.347 1.395 ( 0.102 0.754 0.000) 0.760 1.712 ( 6.006 1.773 0.000) 6.263 1.919 ( -11.193 -0.680 0.000) 11.214 2.023 ( 1.766 6.074 0.000) 6.326 2.100 ( -4.548 3.828 0.000) 5.944 2.263 ( 9.453 9.524 0.000) 13.419 2.458 ( -8.656 11.459 0.000) 14.361 3.075 ( 10.461 14.006 0.000) 17.481 3.220 ( -3.221 6.296 0.000) 7.072 3.601 ( 7.586 -0.676 0.000) 7.616 3.740 ( -6.818 -1.101 0.000) 6.906 4.782 ( -2.793 -2.940 0.000) 4.055 4.788 ( -3.661 0.531 0.000) 3.699 5.316 ( 6.041 -6.433 0.000) 8.825 5.435 ( -5.746 -8.168 0.000) 9.987 5.460 ( 7.461 -0.533 0.000) 7.480 5.636 ( -6.050 -5.337 0.000) 8.067 5.776 ( -0.965 -0.998 0.000) 1.388 5.853 ( -4.130 -0.808 0.000) 4.208 6.134 ( 1.143 -11.087 0.000) 11.146 6.206 ( -5.743 -5.838 0.000) 8.189 6.502 ( 1.607 6.539 0.000) 6.733 6.534 ( -1.784 7.508 0.000) 7.717 7.526 ( 5.651 -8.382 0.000) 10.109 7.613 ( -2.678 -4.706 0.000) 5.415 7.986 ( 3.109 -4.434 0.000) 5.415 8.044 ( -2.472 -8.375 0.000) 8.732 8.394 ( 1.502 2.249 0.000) 2.704 8.419 ( -1.502 1.519 0.000) 2.136 8.868 ( 1.527 -5.607 0.000) 5.811 8.903 ( -1.750 -4.661 0.000) 4.978 9.271 ( 2.983 5.721 0.000) 6.452 9.335 ( -3.471 5.655 0.000) 6.635 9.677 ( 2.910 -1.987 0.000) 3.524 9.725 ( -1.814 -2.568 0.000) 3.144 ======================= Grid point 28 (17/112) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.366 ( 0.000 10.929 0.000) 10.929 1.589 ( 0.000 11.283 0.000) 11.283 1.738 ( 0.000 3.157 0.000) 3.157 1.926 ( 0.000 6.281 0.000) 6.281 2.173 ( 0.000 0.525 0.000) 0.525 2.275 ( 0.000 -8.319 0.000) 8.319 2.537 ( 0.000 -12.611 0.000) 12.611 2.573 ( 0.000 -6.432 0.000) 6.432 3.150 ( 0.000 14.635 0.000) 14.635 3.166 ( 0.000 23.364 0.000) 23.364 3.339 ( 0.000 13.235 0.000) 13.235 3.846 ( 0.000 -7.194 0.000) 7.194 4.979 ( 0.000 -1.861 0.000) 1.861 5.082 ( 0.000 -0.456 0.000) 0.456 5.230 ( 0.000 -6.192 0.000) 6.192 5.385 ( 0.000 6.189 0.000) 6.189 5.520 ( 0.000 -7.385 0.000) 7.385 5.606 ( 0.000 7.596 0.000) 7.596 5.884 ( 0.000 -2.547 0.000) 2.547 6.027 ( 0.000 -8.508 0.000) 8.508 6.133 ( 0.000 -1.251 0.000) 1.251 6.343 ( 0.000 -14.757 0.000) 14.757 6.617 ( 0.000 8.058 0.000) 8.058 6.670 ( 0.000 -3.568 0.000) 3.568 7.306 ( 0.000 5.345 0.000) 5.345 7.381 ( 0.000 -3.512 0.000) 3.512 7.822 ( 0.000 -10.165 0.000) 10.165 7.852 ( 0.000 -0.815 0.000) 0.815 8.394 ( 0.000 3.206 0.000) 3.206 8.730 ( 0.000 -6.862 0.000) 6.862 8.780 ( 0.000 4.046 0.000) 4.046 8.990 ( 0.000 0.989 0.000) 0.989 9.099 ( 0.000 2.376 0.000) 2.376 9.480 ( 0.000 -0.772 0.000) 0.772 9.554 ( 0.000 2.176 0.000) 2.176 9.593 ( 0.000 -7.749 0.000) 7.749 ======================= Grid point 29 (18/112) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 1.140 9.661 0.000) 9.728 1.539 ( -3.633 9.539 0.000) 10.208 1.817 ( 7.071 2.443 0.000) 7.481 1.929 ( -3.932 4.936 0.000) 6.311 2.140 ( -2.373 1.193 0.000) 2.656 2.171 ( -3.309 -4.612 0.000) 5.676 2.446 ( -8.119 -8.936 0.000) 12.074 2.669 ( 5.123 -4.835 0.000) 7.044 3.195 ( 2.758 21.655 0.000) 21.830 3.213 ( 5.274 11.601 0.000) 12.743 3.372 ( 3.590 10.997 0.000) 11.569 3.841 ( -0.709 -5.736 0.000) 5.779 4.998 ( -7.396 -0.558 0.000) 7.417 5.009 ( 2.801 -1.703 0.000) 3.278 5.259 ( 1.058 -4.235 0.000) 4.365 5.384 ( -0.806 4.522 0.000) 4.593 5.441 ( -11.452 5.130 0.000) 12.549 5.476 ( -3.400 -7.341 0.000) 8.090 5.898 ( 1.344 -2.374 0.000) 2.728 5.987 ( -3.695 -8.525 0.000) 9.291 6.126 ( -5.819 -7.158 0.000) 9.225 6.414 ( 6.294 -13.017 0.000) 14.458 6.544 ( -4.067 5.413 0.000) 6.771 6.610 ( -4.495 6.153 0.000) 7.620 7.304 ( 0.071 5.081 0.000) 5.082 7.469 ( 6.521 -3.941 0.000) 7.619 7.829 ( 0.699 -10.820 0.000) 10.843 7.867 ( 1.283 -1.356 0.000) 1.867 8.401 ( 0.647 3.001 0.000) 3.070 8.663 ( -8.478 3.146 0.000) 9.043 8.724 ( -0.401 -6.653 0.000) 6.665 8.946 ( -4.344 -1.886 0.000) 4.736 9.189 ( 6.568 3.768 0.000) 7.572 9.506 ( 2.072 -0.653 0.000) 2.172 9.538 ( -1.166 1.984 0.000) 2.302 9.624 ( 2.498 -6.240 0.000) 6.721 ======================= Grid point 30 (19/112) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -0.602 5.575 0.000) 5.607 1.484 ( -1.899 6.109 0.000) 6.397 1.762 ( -8.737 -0.021 0.000) 8.737 1.939 ( 2.082 -1.871 0.000) 2.800 2.137 ( 2.049 3.408 0.000) 3.977 2.195 ( 2.351 3.078 0.000) 3.873 2.286 ( -3.938 -0.771 0.000) 4.013 2.704 ( -1.845 -0.314 0.000) 1.872 3.264 ( 3.987 17.892 0.000) 18.331 3.318 ( 4.576 8.777 0.000) 9.898 3.481 ( 6.817 5.584 0.000) 8.812 3.810 ( -2.565 -2.650 0.000) 3.689 4.842 ( -7.040 -0.441 0.000) 7.054 5.039 ( -6.833 5.077 0.000) 8.513 5.127 ( -2.589 -1.524 0.000) 3.005 5.312 ( -5.382 -7.356 0.000) 9.115 5.421 ( 5.088 -7.634 0.000) 9.174 5.450 ( 0.363 0.502 0.000) 0.619 5.882 ( -14.539 -9.840 0.000) 17.556 5.891 ( -5.124 -5.462 0.000) 7.489 5.942 ( 2.765 -3.717 0.000) 4.633 6.420 ( -9.424 8.384 0.000) 12.614 6.550 ( 6.413 -7.506 0.000) 9.872 6.600 ( 2.811 7.189 0.000) 7.719 7.324 ( 2.233 2.700 0.000) 3.504 7.556 ( 1.008 -4.069 0.000) 4.192 7.851 ( 1.582 -10.857 0.000) 10.972 7.890 ( 0.792 -2.850 0.000) 2.958 8.417 ( 0.868 2.375 0.000) 2.528 8.516 ( -5.596 2.047 0.000) 5.958 8.722 ( 0.414 -6.448 0.000) 6.461 8.854 ( -4.213 -5.229 0.000) 6.715 9.301 ( 4.416 4.549 0.000) 6.340 9.485 ( -2.769 2.838 0.000) 3.965 9.576 ( 3.384 -1.432 0.000) 3.674 9.667 ( 1.427 -4.119 0.000) 4.359 ======================= Grid point 31 (20/112) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 0.634 2.186 0.000) 2.276 1.430 ( -3.788 2.654 0.000) 4.625 1.700 ( 3.539 -2.383 0.000) 4.266 1.846 ( -9.018 -5.504 0.000) 10.565 2.157 ( 2.296 6.475 0.000) 6.870 2.205 ( -1.478 6.245 0.000) 6.418 2.406 ( 10.735 4.549 0.000) 11.659 2.602 ( -8.052 2.874 0.000) 8.550 3.343 ( 3.434 12.845 0.000) 13.296 3.374 ( 0.722 9.094 0.000) 9.122 3.618 ( 6.554 2.061 0.000) 6.870 3.734 ( -5.034 0.093 0.000) 5.035 4.761 ( -0.378 1.057 0.000) 1.123 4.838 ( -8.008 4.450 0.000) 9.161 5.178 ( 2.847 -7.207 0.000) 7.749 5.225 ( -2.896 -10.678 0.000) 11.064 5.456 ( 0.247 -1.189 0.000) 1.215 5.477 ( -0.998 -8.396 0.000) 8.455 5.709 ( -0.347 -5.402 0.000) 5.413 5.783 ( -5.385 -6.184 0.000) 8.201 6.037 ( 7.001 1.287 0.000) 7.118 6.215 ( -10.385 5.400 0.000) 11.705 6.641 ( 2.404 0.733 0.000) 2.513 6.648 ( 1.380 6.168 0.000) 6.321 7.400 ( 5.243 -2.276 0.000) 5.716 7.509 ( -4.879 -4.857 0.000) 6.885 7.883 ( 1.216 -7.884 0.000) 7.977 7.896 ( -0.188 -4.957 0.000) 4.961 8.430 ( 0.476 1.554 0.000) 1.626 8.447 ( -1.662 1.377 0.000) 2.158 8.744 ( 1.691 -6.675 0.000) 6.886 8.787 ( -2.662 -6.745 0.000) 7.251 9.370 ( 2.883 4.586 0.000) 5.417 9.427 ( -2.929 3.817 0.000) 4.811 9.638 ( 2.609 -2.025 0.000) 3.303 9.673 ( -0.791 -2.789 0.000) 2.899 ======================= Grid point 35 (21/112) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.000 7.672 0.000) 7.672 1.754 ( 0.000 -1.755 0.000) 1.755 1.781 ( 0.000 8.563 0.000) 8.563 2.058 ( 0.000 5.698 0.000) 5.698 2.113 ( 0.000 -6.552 0.000) 6.552 2.190 ( 0.000 1.301 0.000) 1.301 2.334 ( 0.000 -7.634 0.000) 7.634 2.412 ( 0.000 -9.154 0.000) 9.154 3.406 ( 0.000 11.077 0.000) 11.077 3.519 ( 0.000 11.941 0.000) 11.941 3.556 ( 0.000 8.078 0.000) 8.078 3.717 ( 0.000 -6.171 0.000) 6.171 4.982 ( 0.000 1.886 0.000) 1.886 5.098 ( 0.000 2.476 0.000) 2.476 5.120 ( 0.000 -4.812 0.000) 4.812 5.352 ( 0.000 -9.027 0.000) 9.027 5.521 ( 0.000 7.232 0.000) 7.232 5.770 ( 0.000 8.745 0.000) 8.745 5.803 ( 0.000 -6.155 0.000) 6.155 5.927 ( 0.000 -1.269 0.000) 1.269 6.074 ( 0.000 -5.086 0.000) 5.086 6.092 ( 0.000 -9.859 0.000) 9.859 6.641 ( 0.000 0.923 0.000) 0.923 6.717 ( 0.000 1.528 0.000) 1.528 7.356 ( 0.000 1.806 0.000) 1.806 7.454 ( 0.000 8.855 0.000) 8.855 7.625 ( 0.000 -9.603 0.000) 9.603 7.786 ( 0.000 -5.858 0.000) 5.858 8.447 ( 0.000 2.642 0.000) 2.642 8.606 ( 0.000 -5.599 0.000) 5.599 8.858 ( 0.000 3.795 0.000) 3.795 8.979 ( 0.000 -1.861 0.000) 1.861 9.174 ( 0.000 5.095 0.000) 5.095 9.438 ( 0.000 -7.759 0.000) 7.759 9.492 ( 0.000 1.740 0.000) 1.740 9.566 ( 0.000 -0.723 0.000) 0.723 ======================= Grid point 36 (22/112) ======================= q-point: ( 0.14 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -0.371 7.783 0.000) 7.792 1.698 ( -6.163 6.998 0.000) 9.325 1.808 ( 4.299 -3.415 0.000) 5.490 1.943 ( -10.864 -4.278 0.000) 11.676 2.170 ( -0.784 1.809 0.000) 1.972 2.173 ( 6.813 5.800 0.000) 8.948 2.291 ( -3.503 -5.936 0.000) 6.892 2.519 ( 6.989 -9.239 0.000) 11.585 3.439 ( 3.031 10.567 0.000) 10.993 3.525 ( 0.662 11.283 0.000) 11.302 3.565 ( 0.951 7.445 0.000) 7.506 3.736 ( 1.500 -5.255 0.000) 5.465 5.010 ( 2.571 1.713 0.000) 3.089 5.021 ( -6.856 3.155 0.000) 7.547 5.155 ( 3.021 -5.174 0.000) 5.991 5.296 ( -5.849 -8.979 0.000) 10.716 5.508 ( -0.891 6.173 0.000) 6.237 5.591 ( -14.595 8.851 0.000) 17.069 5.784 ( -1.787 -7.564 0.000) 7.772 5.926 ( 0.547 0.969 0.000) 1.113 5.959 ( -12.064 -9.246 0.000) 15.200 6.164 ( 6.738 -11.103 0.000) 12.988 6.648 ( 2.537 5.541 0.000) 6.095 6.732 ( -1.826 4.151 0.000) 4.535 7.411 ( 4.813 -0.935 0.000) 4.903 7.457 ( 0.267 9.269 0.000) 9.273 7.623 ( -0.040 -9.818 0.000) 9.818 7.795 ( 0.683 -5.961 0.000) 6.000 8.452 ( 0.457 2.608 0.000) 2.648 8.605 ( -0.075 -5.363 0.000) 5.363 8.729 ( -9.361 3.639 0.000) 10.043 8.887 ( -7.545 -3.798 0.000) 8.447 9.276 ( 7.043 4.989 0.000) 8.631 9.501 ( 4.754 -6.154 0.000) 7.776 9.510 ( 1.611 0.999 0.000) 1.895 9.555 ( -1.009 -0.247 0.000) 1.038 ======================= Grid point 37 (23/112) ======================= q-point: ( 0.29 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -3.652 6.816 0.000) 7.733 1.586 ( -4.801 4.499 0.000) 6.579 1.732 ( -9.157 -2.690 0.000) 9.544 1.836 ( -3.291 -7.971 0.000) 8.624 2.197 ( 3.042 3.073 0.000) 4.323 2.282 ( 4.962 -0.323 0.000) 4.972 2.295 ( 4.524 6.731 0.000) 8.110 2.613 ( 1.828 -7.476 0.000) 7.696 3.506 ( 3.265 9.422 0.000) 9.972 3.543 ( 1.006 9.870 0.000) 9.922 3.599 ( 2.610 5.163 0.000) 5.785 3.755 ( 0.042 -3.310 0.000) 3.311 4.877 ( -6.264 4.018 0.000) 7.442 5.063 ( 1.915 0.337 0.000) 1.945 5.149 ( -7.532 -8.328 0.000) 11.229 5.162 ( -7.447 -0.662 0.000) 7.476 5.345 ( -4.151 3.108 0.000) 5.185 5.487 ( -1.547 2.873 0.000) 3.263 5.687 ( -12.040 -9.842 0.000) 15.551 5.726 ( -3.984 -8.484 0.000) 9.373 5.979 ( 5.224 4.799 0.000) 7.094 6.336 ( 9.956 -12.142 0.000) 15.702 6.593 ( -9.579 8.368 0.000) 12.719 6.719 ( 1.137 3.866 0.000) 4.029 7.462 ( 0.142 9.424 0.000) 9.425 7.484 ( 1.027 -2.218 0.000) 2.445 7.649 ( 3.413 -9.276 0.000) 9.884 7.801 ( -0.234 -6.196 0.000) 6.201 8.461 ( 0.311 2.337 0.000) 2.357 8.564 ( -6.453 3.007 0.000) 7.119 8.605 ( 0.227 -5.263 0.000) 5.268 8.742 ( -6.164 -5.752 0.000) 8.431 9.394 ( 4.469 4.812 0.000) 6.568 9.523 ( -1.358 1.269 0.000) 1.858 9.555 ( 2.080 -0.775 0.000) 2.220 9.582 ( 2.923 -4.510 0.000) 5.375 ======================= Grid point 38 (24/112) ======================= q-point: ( 0.43 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -0.814 5.013 0.000) 5.078 1.492 ( -4.516 3.525 0.000) 5.729 1.638 ( 0.375 -3.613 0.000) 3.632 1.717 ( -6.530 -7.292 0.000) 9.789 2.277 ( 4.315 5.767 0.000) 7.203 2.333 ( -0.738 6.716 0.000) 6.756 2.440 ( 8.817 -0.951 0.000) 8.868 2.582 ( -4.791 -4.170 0.000) 6.352 3.554 ( 1.359 8.388 0.000) 8.498 3.560 ( 0.556 8.548 0.000) 8.567 3.664 ( 3.600 1.944 0.000) 4.092 3.729 ( -2.600 -0.968 0.000) 2.775 4.820 ( 1.372 4.485 0.000) 4.690 4.939 ( -10.192 4.717 0.000) 11.230 5.044 ( -2.314 -7.517 0.000) 7.865 5.055 ( -2.257 -4.599 0.000) 5.123 5.370 ( 3.067 -1.581 0.000) 3.450 5.438 ( -3.309 0.366 0.000) 3.329 5.576 ( 0.704 -7.692 0.000) 7.724 5.640 ( -4.350 -7.835 0.000) 8.962 6.134 ( 10.160 7.675 0.000) 12.733 6.364 ( -12.373 9.036 0.000) 15.321 6.535 ( 9.474 -9.886 0.000) 13.693 6.684 ( -4.904 -3.170 0.000) 5.840 7.463 ( 0.119 7.383 0.000) 7.384 7.473 ( -0.944 2.135 0.000) 2.335 7.729 ( 3.621 -7.824 0.000) 8.622 7.782 ( -1.769 -6.725 0.000) 6.953 8.464 ( 0.155 2.071 0.000) 2.077 8.481 ( -2.110 2.347 0.000) 3.156 8.617 ( 1.054 -5.866 0.000) 5.959 8.653 ( -2.876 -6.369 0.000) 6.988 9.457 ( 2.211 4.269 0.000) 4.808 9.493 ( -1.593 2.993 0.000) 3.390 9.596 ( 1.648 -2.293 0.000) 2.823 9.612 ( 0.195 -3.425 0.000) 3.430 ======================= Grid point 42 (25/112) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 0.000 -5.567 0.000) 5.567 1.677 ( 0.000 5.567 0.000) 5.567 1.941 ( 0.000 -7.976 0.000) 7.976 1.941 ( 0.000 7.977 0.000) 7.977 2.231 ( 0.000 -8.892 0.000) 8.892 2.231 ( 0.000 8.892 0.000) 8.892 2.232 ( 0.000 -3.210 0.000) 3.210 2.232 ( 0.000 3.210 0.000) 3.210 3.587 ( 0.000 -7.486 0.000) 7.486 3.587 ( 0.000 7.486 0.000) 7.486 3.637 ( 0.000 -0.427 0.000) 0.427 3.637 ( 0.000 0.427 0.000) 0.427 5.038 ( 0.000 -3.545 0.000) 3.545 5.038 ( 0.000 3.545 0.000) 3.545 5.189 ( 0.000 -6.773 0.000) 6.773 5.189 ( 0.000 6.773 0.000) 6.773 5.666 ( 0.000 -7.307 0.000) 7.307 5.666 ( 0.000 7.307 0.000) 7.307 5.939 ( 0.000 -8.124 0.000) 8.124 5.939 ( 0.000 8.124 0.000) 8.124 5.957 ( 0.000 -4.079 0.000) 4.079 5.957 ( 0.000 4.079 0.000) 4.079 6.690 ( 0.000 -3.111 0.000) 3.111 6.690 ( 0.000 3.111 0.000) 3.111 7.453 ( 0.000 -7.405 0.000) 7.405 7.453 ( 0.000 7.405 0.000) 7.405 7.635 ( 0.000 -8.937 0.000) 8.937 7.635 ( 0.000 8.937 0.000) 8.937 8.511 ( 0.000 -3.990 0.000) 3.990 8.511 ( 0.000 3.990 0.000) 3.990 8.928 ( 0.000 -3.214 0.000) 3.214 8.928 ( 0.000 3.214 0.000) 3.214 9.293 ( 0.000 -6.835 0.000) 6.835 9.293 ( 0.000 6.835 0.000) 6.835 9.535 ( 0.000 -2.177 0.000) 2.177 9.535 ( 0.000 2.177 0.000) 2.177 ======================= Grid point 44 (26/112) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 0.906 -7.083 0.000) 7.141 1.697 ( 0.906 7.083 0.000) 7.141 1.829 ( -8.458 -6.413 0.000) 10.614 1.829 ( -8.458 6.413 0.000) 10.614 2.212 ( -0.779 -2.613 0.000) 2.726 2.212 ( -0.779 2.613 0.000) 2.726 2.332 ( 7.181 -9.256 0.000) 11.715 2.332 ( 7.181 9.256 0.000) 11.715 3.616 ( 2.502 -7.306 0.000) 7.722 3.616 ( 2.502 7.306 0.000) 7.722 3.639 ( 0.207 -0.537 0.000) 0.575 3.639 ( 0.207 0.537 0.000) 0.575 5.066 ( 2.450 -3.751 0.000) 4.481 5.066 ( 2.450 3.751 0.000) 4.481 5.127 ( -5.856 -7.438 0.000) 9.467 5.127 ( -5.856 7.438 0.000) 9.467 5.639 ( -2.517 -7.051 0.000) 7.487 5.639 ( -2.517 7.051 0.000) 7.487 5.773 ( -14.168 -9.443 0.000) 17.027 5.773 ( -14.168 9.443 0.000) 17.027 5.995 ( 4.013 -6.022 0.000) 7.237 5.995 ( 4.013 6.022 0.000) 7.237 6.741 ( 2.680 -2.974 0.000) 4.004 6.741 ( 2.680 2.974 0.000) 4.004 7.461 ( 1.046 -5.941 0.000) 6.033 7.461 ( 1.046 5.941 0.000) 6.033 7.643 ( 0.637 -9.029 0.000) 9.051 7.643 ( 0.637 9.029 0.000) 9.051 8.514 ( 0.253 -3.823 0.000) 3.831 8.514 ( 0.253 3.823 0.000) 3.831 8.806 ( -9.214 -4.138 0.000) 10.100 8.806 ( -9.214 4.138 0.000) 10.100 9.383 ( 6.390 -5.757 0.000) 8.601 9.383 ( 6.390 5.757 0.000) 8.601 9.536 ( 0.178 -1.409 0.000) 1.420 9.536 ( 0.178 1.409 0.000) 1.420 ======================= Grid point 46 (27/112) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -4.420 -8.816 0.000) 9.862 1.663 ( -4.420 8.816 0.000) 9.862 1.667 ( -7.168 -3.733 0.000) 8.082 1.667 ( -7.168 3.733 0.000) 8.082 2.255 ( 5.295 -2.424 0.000) 5.824 2.255 ( 5.295 2.424 0.000) 5.824 2.449 ( 3.825 -8.519 0.000) 9.338 2.449 ( 3.825 8.519 0.000) 9.338 3.648 ( 0.737 -0.978 0.000) 1.225 3.648 ( 0.737 0.978 0.000) 1.225 3.664 ( 1.882 -6.250 0.000) 6.528 3.664 ( 1.882 6.250 0.000) 6.528 4.992 ( -6.438 -7.297 0.000) 9.732 4.992 ( -6.438 7.297 0.000) 9.732 5.100 ( -0.808 -3.287 0.000) 3.385 5.100 ( -0.808 3.287 0.000) 3.385 5.495 ( -10.656 -9.492 0.000) 14.270 5.495 ( -10.656 9.492 0.000) 14.270 5.576 ( -3.655 -6.301 0.000) 7.285 5.576 ( -3.655 6.301 0.000) 7.285 6.119 ( 8.439 -9.281 0.000) 12.544 6.119 ( 8.439 9.281 0.000) 12.544 6.721 ( -5.282 -3.781 0.000) 6.496 6.721 ( -5.282 3.781 0.000) 6.496 7.505 ( 3.330 -4.659 0.000) 5.726 7.505 ( 3.330 4.659 0.000) 5.726 7.650 ( -0.180 -8.975 0.000) 8.977 7.650 ( -0.180 8.975 0.000) 8.977 8.518 ( 0.087 -3.595 0.000) 3.596 8.518 ( 0.087 3.595 0.000) 3.596 8.639 ( -6.817 -4.563 0.000) 8.203 8.639 ( -6.817 4.563 0.000) 8.203 9.489 ( 3.935 -4.835 0.000) 6.234 9.489 ( 3.935 4.835 0.000) 6.234 9.542 ( 0.349 -0.714 0.000) 0.795 9.542 ( 0.349 0.714 0.000) 0.795 ======================= Grid point 48 (28/112) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -2.667 -3.728 0.000) 4.584 1.565 ( -2.667 3.728 0.000) 4.584 1.572 ( -3.280 -7.067 0.000) 7.791 1.572 ( -3.280 7.067 0.000) 7.791 2.382 ( 6.255 -4.539 0.000) 7.729 2.382 ( 6.255 4.539 0.000) 7.729 2.468 ( -1.932 -6.740 0.000) 7.011 2.468 ( -1.932 6.740 0.000) 7.011 3.667 ( 1.068 -2.249 0.000) 2.489 3.667 ( 1.068 2.249 0.000) 2.489 3.681 ( -0.126 -4.272 0.000) 4.274 3.681 ( -0.126 4.272 0.000) 4.274 4.920 ( 0.015 -5.458 0.000) 5.458 4.920 ( 0.015 5.458 0.000) 5.458 4.998 ( -6.983 -1.848 0.000) 7.223 4.998 ( -6.983 1.848 0.000) 7.223 5.427 ( 2.137 -6.504 0.000) 6.846 5.427 ( 2.137 6.504 0.000) 6.846 5.498 ( -4.107 -5.721 0.000) 7.042 5.498 ( -4.107 5.721 0.000) 7.042 6.320 ( 11.404 -10.790 0.000) 15.700 6.320 ( 11.404 10.790 0.000) 15.700 6.550 ( -11.007 -9.126 0.000) 14.299 6.550 ( -11.007 9.126 0.000) 14.299 7.577 ( 3.423 -7.251 0.000) 8.018 7.577 ( 3.423 7.251 0.000) 8.018 7.630 ( -1.854 -8.535 0.000) 8.734 7.630 ( -1.854 8.535 0.000) 8.734 8.520 ( 0.386 -3.845 0.000) 3.864 8.520 ( 0.386 3.845 0.000) 3.864 8.546 ( -2.627 -4.361 0.000) 5.091 8.546 ( -2.627 4.361 0.000) 5.091 9.539 ( 1.230 -3.973 0.000) 4.159 9.539 ( 1.230 3.973 0.000) 4.159 9.548 ( 0.110 -2.602 0.000) 2.604 9.548 ( 0.110 2.602 0.000) 2.604 ======================= Grid point 91 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.372 ( 0.000 0.000 18.645) 18.645 0.461 ( 0.000 0.000 23.514) 23.514 0.916 ( 0.000 0.000 45.864) 45.864 1.381 ( 0.000 0.000 -4.984) 4.984 1.823 ( 0.000 0.000 0.533) 0.533 1.890 ( 0.000 0.000 -0.528) 0.528 1.997 ( 0.000 0.000 -1.621) 1.621 2.297 ( 0.000 0.000 -8.185) 8.185 2.947 ( 0.000 0.000 -5.626) 5.626 2.981 ( 0.000 0.000 19.334) 19.334 3.284 ( 0.000 0.000 -7.285) 7.285 4.222 ( 0.000 0.000 -7.118) 7.118 4.708 ( 0.000 0.000 3.249) 3.249 5.096 ( 0.000 0.000 -2.173) 2.173 5.257 ( 0.000 0.000 -4.124) 4.124 5.426 ( 0.000 0.000 -9.831) 9.831 5.533 ( 0.000 0.000 2.661) 2.661 5.822 ( 0.000 0.000 7.177) 7.177 5.925 ( 0.000 0.000 -2.709) 2.709 5.988 ( 0.000 0.000 -0.654) 0.654 6.057 ( 0.000 0.000 1.639) 1.639 6.223 ( 0.000 0.000 -1.784) 1.784 7.224 ( 0.000 0.000 2.356) 2.356 7.254 ( 0.000 0.000 3.574) 3.574 7.395 ( 0.000 0.000 -0.136) 0.136 7.592 ( 0.000 0.000 1.556) 1.556 7.618 ( 0.000 0.000 -2.254) 2.254 8.008 ( 0.000 0.000 2.819) 2.819 8.243 ( 0.000 0.000 -12.472) 12.472 8.535 ( 0.000 0.000 1.071) 1.071 8.543 ( 0.000 0.000 -7.992) 7.992 8.644 ( 0.000 0.000 -0.633) 0.633 9.093 ( 0.000 0.000 13.801) 13.801 9.686 ( 0.000 0.000 -2.095) 2.095 10.023 ( 0.000 0.000 4.176) 4.176 10.382 ( 0.000 0.000 -1.943) 1.943 ======================= Grid point 92 (30/112) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 19.316 0.000 10.296) 21.889 0.675 ( 17.175 0.000 15.866) 23.382 1.262 ( 29.787 0.000 31.839) 43.600 1.418 ( 3.642 0.000 -4.462) 5.760 1.802 ( -2.108 0.000 0.588) 2.189 1.876 ( -1.413 0.000 -0.571) 1.524 1.952 ( -4.138 0.000 -1.448) 4.384 2.217 ( -6.565 0.000 -5.668) 8.673 2.676 ( -12.023 0.000 8.522) 14.737 3.289 ( 7.036 0.000 -6.964) 9.900 3.383 ( 10.389 0.000 -2.722) 10.740 4.162 ( -5.935 0.000 -6.465) 8.776 4.732 ( 2.430 0.000 3.235) 4.046 5.088 ( -0.886 0.000 -1.427) 1.680 5.130 ( -2.205 0.000 -4.146) 4.696 5.540 ( 0.706 0.000 1.935) 2.060 5.548 ( 2.292 0.000 -11.030) 11.266 5.707 ( -5.327 0.000 7.163) 8.926 5.888 ( -3.552 0.000 -2.449) 4.314 5.970 ( -4.283 0.000 0.606) 4.325 6.135 ( 1.755 0.000 -2.927) 3.413 6.307 ( 4.158 0.000 -1.865) 4.557 7.239 ( 1.971 0.000 0.740) 2.105 7.284 ( 2.861 0.000 3.129) 4.240 7.404 ( 0.687 0.000 -4.098) 4.155 7.604 ( -1.391 0.000 -1.937) 2.385 7.815 ( 12.427 0.000 -12.371) 17.535 8.000 ( 0.510 0.000 -1.666) 1.743 8.286 ( 4.544 0.000 -9.495) 10.526 8.544 ( 0.868 0.000 0.906) 1.254 8.580 ( 3.120 0.000 -8.188) 8.762 8.641 ( -0.340 0.000 -0.591) 0.682 9.110 ( 1.663 0.000 13.929) 14.028 9.653 ( -5.260 0.000 2.009) 5.630 9.869 ( -14.074 0.000 18.123) 22.946 10.101 ( -9.319 0.000 7.065) 11.695 ======================= Grid point 93 (31/112) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 18.824 0.000 4.964) 19.468 1.046 ( 19.134 0.000 11.922) 22.544 1.514 ( 5.535 0.000 -3.238) 6.413 1.734 ( -4.890 0.000 0.782) 4.952 1.832 ( -3.060 0.000 -0.746) 3.150 1.854 ( -5.616 0.000 3.204) 6.466 1.921 ( 32.820 0.000 16.311) 36.650 2.081 ( -4.629 0.000 -4.643) 6.556 2.424 ( -13.282 0.000 6.793) 14.919 3.319 ( -4.110 0.000 -1.076) 4.248 3.580 ( 8.824 0.000 -5.892) 10.610 4.008 ( -8.591 0.000 -4.705) 9.795 4.800 ( 4.306 0.000 3.138) 5.328 5.056 ( -2.441 0.000 0.309) 2.460 5.162 ( 4.219 0.000 -7.315) 8.444 5.515 ( -4.555 0.000 -9.798) 10.805 5.564 ( 1.858 0.000 0.317) 1.885 5.644 ( -1.102 0.000 5.801) 5.905 5.798 ( -5.116 0.000 -1.981) 5.486 5.854 ( -6.733 0.000 0.135) 6.734 6.157 ( 1.202 0.000 -0.145) 1.211 6.311 ( -2.560 0.000 2.408) 3.514 7.295 ( 3.289 0.000 -1.872) 3.784 7.356 ( 4.085 0.000 2.124) 4.604 7.412 ( -0.016 0.000 -5.446) 5.446 7.565 ( -2.449 0.000 -1.132) 2.697 7.922 ( 1.782 0.000 -3.764) 4.164 8.038 ( 0.912 0.000 -11.655) 11.691 8.424 ( 8.348 0.000 -9.187) 12.413 8.566 ( 1.296 0.000 0.518) 1.396 8.631 ( -0.663 0.000 -0.463) 0.809 8.640 ( 2.311 0.000 -8.424) 8.735 9.155 ( 2.814 0.000 14.240) 14.515 9.454 ( -10.148 0.000 19.061) 21.594 9.759 ( -0.188 0.000 4.667) 4.671 9.974 ( -5.725 0.000 2.553) 6.268 ======================= Grid point 94 (32/112) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 14.311 0.000 2.504) 14.528 1.407 ( 16.775 0.000 10.691) 19.892 1.566 ( -6.464 0.000 0.516) 6.484 1.659 ( 3.059 0.000 -1.206) 3.288 1.692 ( -11.479 0.000 9.699) 15.028 1.754 ( -4.704 0.000 -1.154) 4.843 2.024 ( 2.981 0.000 -4.365) 5.286 2.173 ( -11.047 0.000 2.444) 11.314 2.584 ( 30.032 0.000 8.487) 31.209 3.086 ( -19.384 0.000 3.270) 19.658 3.735 ( 6.771 0.000 -5.807) 8.919 3.859 ( -6.292 0.000 -4.231) 7.583 4.895 ( 5.013 0.000 2.793) 5.739 4.989 ( -4.213 0.000 1.911) 4.626 5.271 ( 6.359 0.000 -7.511) 9.842 5.401 ( -6.446 0.000 -7.788) 10.109 5.616 ( 3.383 0.000 -1.005) 3.529 5.655 ( 2.102 0.000 2.462) 3.237 5.697 ( -4.736 0.000 -1.605) 5.000 5.729 ( -5.298 0.000 0.144) 5.300 6.190 ( 2.201 0.000 1.965) 2.951 6.246 ( -3.345 0.000 3.168) 4.607 7.357 ( 2.757 0.000 -3.908) 4.782 7.399 ( -1.394 0.000 -5.227) 5.410 7.437 ( 3.921 0.000 1.000) 4.047 7.508 ( -3.249 0.000 -0.100) 3.251 7.964 ( 2.636 0.000 -4.118) 4.890 8.018 ( -2.389 0.000 -7.617) 7.983 8.573 ( 6.052 0.000 -9.115) 10.941 8.592 ( 1.257 0.000 0.099) 1.261 8.614 ( -0.982 0.000 -0.237) 1.010 8.651 ( -1.597 0.000 -8.667) 8.813 9.218 ( 3.507 0.000 15.141) 15.542 9.303 ( -5.475 0.000 17.315) 18.160 9.787 ( 2.763 0.000 2.008) 3.416 9.865 ( -4.961 0.000 1.723) 5.251 ======================= Grid point 98 (33/112) ======================= q-point: ( 0.00 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.000 15.256 14.027) 20.725 0.672 ( 0.000 17.387 14.646) 22.734 1.184 ( 0.000 24.458 31.103) 39.568 1.415 ( 0.000 3.413 -4.375) 5.549 1.872 ( 0.000 -0.142 -1.847) 1.853 2.034 ( 0.000 13.540 -0.509) 13.550 2.094 ( 0.000 13.631 1.512) 13.714 2.273 ( 0.000 -1.553 -5.587) 5.798 2.913 ( 0.000 -3.351 18.926) 19.221 2.948 ( 0.000 0.136 -5.492) 5.494 3.225 ( 0.000 -5.940 -6.002) 8.445 4.183 ( 0.000 -3.777 -7.183) 8.115 4.968 ( 0.000 9.953 -12.600) 16.056 5.088 ( 0.000 -0.867 -2.928) 3.053 5.244 ( 0.000 -1.468 -3.564) 3.855 5.468 ( 0.000 0.406 -9.233) 9.242 5.487 ( 0.000 -3.768 2.503) 4.524 5.833 ( 0.000 -4.455 -2.408) 5.064 5.993 ( 0.000 0.013 0.247) 0.247 6.049 ( 0.000 11.804 -6.703) 13.574 6.103 ( 0.000 4.755 0.935) 4.846 6.252 ( 0.000 4.984 -2.518) 5.584 6.888 ( 0.000 -17.877 3.184) 18.159 7.078 ( 0.000 -13.238 7.142) 15.042 7.528 ( 0.000 9.311 1.309) 9.403 7.594 ( 0.000 2.405 2.700) 3.616 7.942 ( 0.000 -4.573 -12.230) 13.057 8.049 ( 0.000 4.211 2.305) 4.801 8.239 ( 0.000 10.473 -19.749) 22.354 8.378 ( 0.000 -6.311 0.992) 6.388 8.566 ( 0.000 3.009 1.453) 3.341 8.799 ( 0.000 6.939 -5.648) 8.947 9.177 ( 0.000 7.631 10.100) 12.658 9.663 ( 0.000 -2.275 -1.656) 2.814 9.950 ( 0.000 -26.795 23.372) 35.556 9.984 ( 0.000 -3.841 3.417) 5.142 ======================= Grid point 99 (34/112) ======================= q-point: ( 0.14 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 13.578 10.933 10.409) 20.303 0.797 ( 12.473 10.564 14.755) 22.020 1.459 ( 7.284 6.782 -0.289) 9.957 1.485 ( 22.419 16.933 18.318) 33.539 1.845 ( -2.686 -1.041 -1.579) 3.285 2.007 ( -3.778 11.594 2.476) 12.443 2.036 ( -3.144 14.145 -0.093) 14.491 2.210 ( -5.658 -0.372 -4.580) 7.289 2.665 ( -12.394 -0.931 8.791) 15.223 3.242 ( 9.946 -4.000 -4.349) 11.569 3.278 ( 8.508 -6.681 -0.425) 10.826 4.125 ( -5.709 -3.468 -6.444) 9.282 4.893 ( -6.539 8.870 -5.076) 12.132 5.071 ( -1.683 -1.643 -2.143) 3.182 5.143 ( -1.585 1.299 -3.987) 4.482 5.437 ( 0.116 -6.389 -0.582) 6.417 5.588 ( 3.035 -0.470 -3.713) 4.819 5.779 ( -4.652 1.294 -1.378) 5.022 5.873 ( -5.723 3.795 -0.505) 6.885 5.979 ( -3.412 0.601 0.545) 3.507 6.220 ( -0.746 7.793 -3.666) 8.645 6.323 ( 5.431 1.430 -3.292) 6.510 6.904 ( 1.493 -18.770 2.777) 19.033 7.075 ( -0.067 -17.564 1.619) 17.639 7.561 ( 2.521 9.975 1.625) 10.416 7.621 ( 2.124 0.959 1.240) 2.640 7.907 ( -1.718 -4.269 -7.343) 8.666 8.150 ( 6.983 5.686 -6.310) 10.996 8.218 ( -1.203 3.031 -13.735) 14.116 8.411 ( 2.817 -6.493 0.819) 7.125 8.609 ( 3.737 5.723 -1.361) 6.970 8.806 ( 0.678 7.215 -5.780) 9.269 9.184 ( 0.651 6.750 10.425) 12.437 9.618 ( -6.970 -4.021 7.000) 10.665 9.767 ( -7.180 -8.904 16.783) 20.310 10.000 ( -1.973 -6.729 3.718) 7.937 ======================= Grid point 100 (35/112) ======================= q-point: ( 0.29 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 18.193 5.053 5.872) 19.773 1.101 ( 16.637 5.157 11.778) 21.026 1.580 ( 6.644 6.181 -3.129) 9.598 1.777 ( -3.821 -0.934 1.226) 4.120 1.862 ( -3.756 6.302 3.419) 8.094 1.962 ( -1.433 11.816 0.478) 11.912 2.072 ( 0.426 6.606 1.819) 6.866 2.108 ( 18.079 9.825 6.408) 21.551 2.408 ( -13.310 -1.179 6.942) 15.058 3.280 ( -2.680 -3.483 -1.193) 4.554 3.520 ( 10.681 -4.724 -3.803) 12.282 3.975 ( -8.486 -2.896 -4.762) 10.153 4.819 ( -0.306 1.361 0.835) 1.626 5.021 ( -3.336 -3.318 -0.626) 4.746 5.184 ( 4.307 1.903 -6.766) 8.243 5.449 ( 0.532 -5.435 -2.611) 6.053 5.608 ( -0.934 1.829 -5.117) 5.514 5.690 ( -3.312 3.578 1.218) 5.025 5.767 ( -4.982 -0.524 -0.236) 5.015 5.887 ( -5.622 1.981 -0.042) 5.961 6.206 ( -0.120 4.679 -0.274) 4.688 6.334 ( -2.713 2.350 1.526) 3.901 6.944 ( 2.431 -20.746 1.659) 20.954 7.070 ( -0.736 -21.292 -2.464) 21.446 7.609 ( 2.077 7.968 1.158) 8.315 7.654 ( 0.975 2.580 -0.107) 2.760 7.904 ( 1.570 -2.297 -6.859) 7.402 8.139 ( -3.913 5.991 -13.981) 15.706 8.329 ( 7.547 -5.161 -1.959) 9.351 8.467 ( 2.320 -5.330 0.866) 5.878 8.690 ( 4.071 8.206 -4.285) 10.113 8.820 ( 0.454 7.765 -6.136) 9.907 9.203 ( 1.274 4.428 11.461) 12.353 9.431 ( -8.661 -2.293 18.863) 20.883 9.731 ( 0.733 -2.683 3.145) 4.198 9.931 ( -4.460 -3.927 1.919) 6.245 ======================= Grid point 101 (36/112) ======================= q-point: ( 0.43 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 14.224 3.201 4.811) 15.353 1.428 ( 15.548 2.592 9.030) 18.166 1.621 ( -6.766 2.699 2.456) 7.687 1.702 ( -10.670 3.999 7.050) 13.399 1.760 ( 5.314 8.930 -0.442) 10.401 1.882 ( -5.599 11.751 -0.918) 13.049 2.018 ( 2.003 -0.302 -3.539) 4.078 2.157 ( -10.917 -1.451 2.415) 11.275 2.656 ( 26.500 7.078 7.160) 28.348 3.095 ( -16.452 1.000 2.519) 16.674 3.695 ( 7.227 -3.621 -4.603) 9.302 3.824 ( -6.503 -3.144 -3.930) 8.223 4.860 ( 3.698 -2.957 1.292) 4.908 4.943 ( -4.315 -4.162 0.646) 6.030 5.291 ( 6.160 1.735 -7.218) 9.647 5.412 ( -5.041 0.430 -6.900) 8.556 5.592 ( 1.534 -1.721 -2.665) 3.524 5.651 ( -2.965 -2.661 -1.888) 4.408 5.711 ( 0.896 3.466 2.564) 4.404 5.776 ( -4.925 3.854 0.782) 6.302 6.220 ( 1.513 2.908 1.884) 3.781 6.268 ( -3.243 2.228 2.946) 4.915 6.995 ( 2.597 -22.284 0.034) 22.435 7.042 ( -2.004 -22.506 -1.758) 22.663 7.643 ( 1.344 5.788 -0.007) 5.942 7.660 ( -0.342 4.531 -0.535) 4.575 7.963 ( 4.005 0.007 -8.317) 9.231 8.051 ( -4.662 2.222 -10.668) 11.853 8.447 ( 4.086 -4.839 -0.167) 6.335 8.489 ( -0.285 -4.416 0.922) 4.520 8.764 ( 3.274 8.699 -5.735) 10.922 8.812 ( -1.393 8.285 -6.295) 10.498 9.236 ( 2.243 1.795 13.420) 13.724 9.301 ( -4.592 -0.138 16.407) 17.038 9.766 ( 2.797 -1.985 1.358) 3.689 9.839 ( -4.420 -2.453 1.230) 5.203 ======================= Grid point 105 (37/112) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.000 15.497 11.150) 19.091 1.034 ( 0.000 17.950 7.080) 19.296 1.511 ( 0.000 6.162 -2.618) 6.695 1.686 ( 0.000 18.905 15.756) 24.610 1.921 ( 0.000 9.264 -7.637) 12.006 2.257 ( 0.000 1.309 -5.287) 5.447 2.353 ( 0.000 16.385 -1.354) 16.441 2.408 ( 0.000 15.204 6.969) 16.725 2.877 ( 0.000 0.813 16.554) 16.574 2.957 ( 0.000 1.322 -4.915) 5.089 3.059 ( 0.000 -10.500 -2.726) 10.848 4.081 ( 0.000 -6.358 -6.884) 9.371 5.053 ( 0.000 -2.950 -5.138) 5.925 5.087 ( 0.000 4.297 -10.282) 11.144 5.193 ( 0.000 -3.341 -0.534) 3.384 5.422 ( 0.000 -4.363 -5.334) 6.891 5.435 ( 0.000 -0.551 1.065) 1.199 5.724 ( 0.000 -5.723 -2.883) 6.408 5.984 ( 0.000 -0.827 1.791) 1.973 6.146 ( 0.000 1.085 -2.228) 2.479 6.236 ( 0.000 8.238 -0.060) 8.238 6.455 ( 0.000 11.664 -7.040) 13.624 6.550 ( 0.000 -15.956 3.010) 16.237 6.855 ( 0.000 -11.183 0.251) 11.186 7.536 ( 0.000 -2.449 0.582) 2.517 7.632 ( 0.000 -18.234 -1.800) 18.323 7.741 ( 0.000 6.518 2.349) 6.929 8.167 ( 0.000 7.160 1.096) 7.243 8.217 ( 0.000 -7.450 0.398) 7.460 8.513 ( 0.000 9.079 -18.149) 20.294 8.645 ( 0.000 4.729 2.579) 5.386 8.904 ( 0.000 4.268 -3.068) 5.256 9.340 ( 0.000 7.718 4.147) 8.762 9.544 ( 0.000 -15.104 22.106) 26.774 9.600 ( 0.000 -3.929 -0.776) 4.005 9.880 ( 0.000 -6.459 1.608) 6.656 ======================= Grid point 106 (38/112) ======================= q-point: ( 0.14 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 8.033 13.166 9.402) 18.063 1.062 ( 4.720 15.207 8.451) 18.026 1.576 ( 6.119 6.769 -2.797) 9.544 1.774 ( 1.592 2.504 4.212) 5.152 1.966 ( 9.099 18.350 2.371) 20.619 2.201 ( -4.774 2.971 -4.881) 7.446 2.279 ( -6.790 11.083 3.657) 13.502 2.381 ( -0.992 17.815 2.539) 18.023 2.668 ( -12.231 2.849 9.379) 15.674 3.131 ( 5.952 -6.563 -2.592) 9.232 3.191 ( 13.197 -2.016 0.796) 13.373 4.033 ( -4.656 -5.567 -6.173) 9.528 5.000 ( -7.150 0.909 -6.486) 9.696 5.035 ( -4.744 0.126 -3.959) 6.181 5.172 ( 0.464 0.867 -4.000) 4.119 5.315 ( -1.881 -4.686 1.063) 5.160 5.537 ( 3.833 -4.486 -2.543) 6.425 5.710 ( -1.564 -5.088 -2.881) 6.052 5.959 ( -1.984 0.306 0.791) 2.158 6.055 ( -6.744 7.930 -1.552) 10.525 6.340 ( 3.887 2.337 -1.372) 4.738 6.416 ( -2.253 9.051 -5.782) 10.974 6.545 ( -0.490 -16.819 2.806) 17.058 6.783 ( -5.783 -12.888 2.350) 14.320 7.575 ( 2.829 -5.408 -0.942) 6.176 7.613 ( -0.444 -9.794 -0.500) 9.817 7.797 ( 4.379 2.322 -0.546) 4.986 8.185 ( 1.492 1.051 -0.599) 1.921 8.260 ( 3.251 -2.174 0.421) 3.933 8.424 ( -4.829 5.802 -9.530) 12.158 8.737 ( 5.753 5.960 -3.347) 8.934 8.912 ( 0.683 3.839 -2.846) 4.827 9.330 ( -1.009 6.943 4.552) 8.363 9.475 ( -5.161 -9.033 18.326) 21.073 9.628 ( 1.737 -4.897 1.383) 5.377 9.873 ( -0.903 -6.456 1.274) 6.642 ======================= Grid point 107 (39/112) ======================= q-point: ( 0.29 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 12.684 7.116 7.173) 16.217 1.239 ( 11.755 8.419 8.609) 16.828 1.686 ( -0.268 0.847 -2.385) 2.545 1.772 ( 5.819 5.399 -0.370) 7.947 2.053 ( -6.192 8.456 7.553) 12.919 2.094 ( -5.665 3.656 -5.458) 8.675 2.232 ( -1.617 7.465 1.683) 7.821 2.378 ( -6.200 9.590 2.233) 11.636 2.501 ( 8.658 17.119 9.666) 21.481 3.213 ( 1.219 -2.304 -0.428) 2.642 3.436 ( 10.892 -3.295 -2.206) 11.591 3.906 ( -7.652 -3.825 -4.523) 9.677 4.847 ( -5.431 1.545 -1.482) 5.838 4.941 ( -4.959 -4.179 -1.747) 6.716 5.223 ( 4.062 1.298 -6.623) 7.877 5.331 ( 2.651 -5.373 -0.551) 6.017 5.592 ( 1.049 -4.142 -4.675) 6.333 5.664 ( -2.636 -3.432 -2.916) 5.218 5.879 ( -9.035 8.241 -0.649) 12.246 5.916 ( -3.186 1.013 0.790) 3.435 6.320 ( -2.302 6.079 -0.184) 6.503 6.399 ( -2.372 3.674 -0.125) 4.375 6.541 ( 0.536 -18.858 1.609) 18.934 6.681 ( -3.988 -16.731 2.560) 17.389 7.609 ( 1.514 -9.327 -1.146) 9.518 7.641 ( 1.871 -1.541 -1.377) 2.787 7.886 ( 4.321 1.251 -4.427) 6.312 8.171 ( -3.912 -1.949 -7.759) 8.906 8.322 ( 3.861 2.947 0.714) 4.909 8.403 ( 2.067 -1.120 0.779) 2.477 8.834 ( 4.006 5.321 -3.866) 7.701 8.928 ( 0.738 3.143 -2.455) 4.056 9.303 ( -1.563 4.689 6.265) 7.980 9.374 ( -4.493 -2.681 15.245) 16.118 9.666 ( 2.198 -3.516 0.327) 4.159 9.838 ( -2.564 -5.100 0.575) 5.737 ======================= Grid point 108 (40/112) ======================= q-point: ( 0.43 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 9.258 0.460 8.071) 12.290 1.476 ( 8.304 0.365 7.330) 11.082 1.659 ( 2.186 3.167 2.639) 4.666 1.847 ( -10.060 7.743 2.958) 13.035 1.947 ( 5.288 6.663 -0.158) 8.508 2.055 ( 3.285 6.671 -1.110) 7.518 2.091 ( -8.974 1.528 0.583) 9.122 2.196 ( -8.536 12.451 0.504) 15.105 2.847 ( 18.344 11.703 4.617) 22.243 3.137 ( -9.587 3.540 1.575) 10.340 3.618 ( 7.561 -3.527 -3.176) 8.927 3.756 ( -7.033 -3.203 -3.334) 8.417 4.803 ( 0.578 -2.428 -0.264) 2.509 4.850 ( -3.813 -4.633 -0.687) 6.039 5.324 ( 5.828 0.788 -7.724) 9.708 5.388 ( 1.454 -2.567 -4.193) 5.127 5.552 ( -2.908 -5.251 -4.820) 7.698 5.587 ( -5.579 -0.720 -4.737) 7.354 5.790 ( 1.393 3.417 3.249) 4.916 5.851 ( -3.539 3.042 1.448) 4.886 6.298 ( 0.223 4.272 2.052) 4.745 6.332 ( -3.166 3.526 2.890) 5.551 6.567 ( 1.957 -18.869 0.945) 18.994 6.616 ( -2.846 -18.558 1.361) 18.824 7.644 ( 1.604 -5.336 -1.212) 5.702 7.661 ( 0.055 -2.959 -1.534) 3.334 7.971 ( 4.491 0.536 -7.791) 9.009 8.070 ( -5.399 -0.393 -9.389) 10.838 8.403 ( 3.369 -0.285 2.589) 4.258 8.435 ( 0.251 -1.669 3.214) 3.630 8.898 ( 2.490 4.115 -3.111) 5.728 8.931 ( -0.680 3.224 -2.507) 4.140 9.281 ( -0.155 2.342 8.982) 9.284 9.305 ( -2.434 0.960 11.277) 11.576 9.717 ( 2.890 -2.803 -0.168) 4.030 9.779 ( -3.235 -3.421 0.008) 4.708 ======================= Grid point 112 (41/112) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 13.030 7.305) 14.938 1.354 ( 0.000 14.121 2.935) 14.422 1.646 ( 0.000 7.041 -0.027) 7.041 1.841 ( 0.000 3.787 0.749) 3.861 2.106 ( 0.000 2.193 -0.103) 2.195 2.455 ( 0.000 12.950 -3.972) 13.545 2.561 ( 0.000 2.300 -4.806) 5.328 2.590 ( 0.000 7.886 6.054) 9.942 2.832 ( 0.000 -11.714 1.495) 11.809 3.045 ( 0.000 16.238 14.115) 21.515 3.059 ( 0.000 10.280 -3.103) 10.738 3.945 ( 0.000 -7.003 -5.468) 8.885 4.976 ( 0.000 -4.181 -5.681) 7.054 5.135 ( 0.000 -2.341 1.339) 2.697 5.169 ( 0.000 3.850 -9.930) 10.651 5.319 ( 0.000 -5.199 -3.542) 6.291 5.472 ( 0.000 4.009 -0.741) 4.077 5.617 ( 0.000 -5.243 -2.633) 5.867 5.963 ( 0.000 -1.385 3.304) 3.583 6.166 ( 0.000 1.299 1.317) 1.850 6.247 ( 0.000 -11.924 1.248) 11.989 6.437 ( 0.000 9.207 0.628) 9.229 6.558 ( 0.000 -11.485 -3.020) 11.876 6.677 ( 0.000 2.632 -6.309) 6.836 7.338 ( 0.000 -10.144 2.049) 10.349 7.469 ( 0.000 -4.209 0.451) 4.233 7.827 ( 0.000 2.541 0.687) 2.632 8.054 ( 0.000 -8.906 2.459) 9.239 8.302 ( 0.000 5.885 0.057) 5.885 8.624 ( 0.000 2.638 -13.331) 13.590 8.742 ( 0.000 4.889 4.032) 6.337 8.971 ( 0.000 2.387 -0.675) 2.480 9.308 ( 0.000 -8.266 15.144) 17.253 9.473 ( 0.000 4.623 0.104) 4.624 9.519 ( 0.000 -3.907 -0.597) 3.952 9.739 ( 0.000 -7.595 -0.090) 7.595 ======================= Grid point 113 (42/112) ======================= q-point: ( 0.14 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 4.137 11.170 6.793) 13.713 1.346 ( 0.400 12.816 3.747) 13.358 1.715 ( 5.871 6.916 -1.594) 9.211 1.806 ( -3.376 1.924 -2.230) 4.480 2.129 ( 1.727 1.263 2.366) 3.190 2.352 ( -10.207 -1.500 6.428) 12.155 2.420 ( -5.138 10.179 -6.006) 12.888 2.698 ( 3.800 13.908 -2.315) 14.603 2.773 ( -4.523 3.294 7.490) 9.349 3.102 ( 7.708 7.476 1.966) 10.916 3.206 ( 9.427 5.065 2.746) 11.048 3.917 ( -2.798 -5.850 -4.902) 8.129 4.950 ( -3.389 -3.013 -5.559) 7.174 5.086 ( -5.416 1.276 -1.364) 5.729 5.148 ( -1.540 -0.917 -6.893) 7.122 5.304 ( -1.463 2.036 -0.983) 2.693 5.433 ( 0.108 -4.617 -2.013) 5.038 5.604 ( -1.613 -5.662 -1.880) 6.180 5.952 ( -0.674 -0.700 2.438) 2.625 6.168 ( -3.376 -0.708 -1.141) 3.633 6.247 ( 0.245 -8.558 1.833) 8.755 6.426 ( -0.529 5.785 1.035) 5.901 6.530 ( -7.926 -11.022 -3.951) 14.139 6.583 ( -2.294 4.647 -1.326) 5.349 7.334 ( 1.021 -9.926 0.526) 9.992 7.534 ( 4.251 -3.741 -1.075) 5.764 7.843 ( 1.713 0.805 -0.111) 1.897 8.076 ( 1.739 -7.856 2.088) 8.313 8.327 ( 2.309 4.727 0.852) 5.329 8.520 ( -6.670 3.892 -7.514) 10.775 8.816 ( 4.084 1.749 0.319) 4.454 8.960 ( -0.873 1.093 -0.120) 1.404 9.310 ( 0.161 -5.674 13.073) 14.252 9.455 ( -1.742 4.299 0.213) 4.643 9.545 ( 2.336 -3.561 -0.787) 4.331 9.743 ( 0.230 -6.674 -0.326) 6.686 ======================= Grid point 114 (43/112) ======================= q-point: ( 0.29 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 5.537 6.061 6.083) 10.218 1.401 ( 4.630 7.349 5.373) 10.214 1.686 ( -4.035 0.661 -3.531) 5.402 1.898 ( 8.004 5.001 -1.512) 9.559 2.129 ( -1.420 3.547 3.267) 5.027 2.180 ( -6.124 -0.085 2.419) 6.585 2.276 ( -9.359 2.125 0.128) 9.598 2.623 ( -7.160 10.663 1.761) 12.964 2.870 ( 10.426 17.829 1.803) 20.732 3.232 ( 4.133 5.229 2.663) 7.178 3.404 ( 9.786 0.525 -1.394) 9.899 3.835 ( -5.339 -3.097 -3.675) 7.183 4.845 ( -5.839 -2.283 -3.394) 7.129 4.923 ( -8.625 3.549 -0.901) 9.370 5.168 ( 3.305 -5.377 -4.259) 7.614 5.317 ( 2.755 2.779 -2.185) 4.482 5.450 ( -1.156 -9.274 -6.023) 11.118 5.584 ( 1.046 -5.078 -1.152) 5.311 5.926 ( -2.814 0.036 1.522) 3.199 6.004 ( -11.731 1.786 -0.483) 11.876 6.206 ( -2.695 -13.266 3.768) 14.052 6.363 ( -6.446 -4.895 1.700) 8.271 6.443 ( 1.632 3.302 -1.632) 4.029 6.561 ( -1.608 4.665 -0.842) 5.006 7.394 ( 4.690 -9.681 -1.185) 10.822 7.587 ( 0.848 -3.809 -3.355) 5.146 7.894 ( 3.119 -1.264 -1.040) 3.522 8.092 ( -0.883 -5.516 0.511) 5.610 8.378 ( 2.471 2.147 1.854) 3.762 8.421 ( -2.574 2.633 -3.920) 5.378 8.876 ( 2.155 -1.304 1.894) 3.151 8.945 ( -0.547 -1.252 1.129) 1.773 9.311 ( -0.010 -1.013 8.858) 8.916 9.409 ( -2.761 3.762 0.745) 4.726 9.602 ( 3.159 -2.865 -1.270) 4.450 9.740 ( -0.680 -4.736 -0.818) 4.854 ======================= Grid point 115 (44/112) ======================= q-point: ( 0.43 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 3.664 -0.302 6.767) 7.701 1.461 ( 0.005 -0.820 6.097) 6.151 1.713 ( 7.983 1.102 0.129) 8.060 1.916 ( -8.221 -1.163 -0.531) 8.320 2.058 ( -2.074 6.005 3.413) 7.212 2.103 ( -5.073 2.935 0.379) 5.873 2.247 ( 9.726 9.261 -1.611) 13.526 2.454 ( -9.880 10.717 -0.970) 14.609 3.094 ( 10.640 12.787 2.269) 16.789 3.242 ( -3.551 7.301 2.316) 8.442 3.576 ( 7.531 -0.438 -2.563) 7.967 3.714 ( -6.624 -0.911 -2.778) 7.241 4.766 ( -1.470 -1.704 -1.100) 2.505 4.793 ( -4.116 -0.075 0.214) 4.122 5.258 ( 5.405 -6.021 -5.813) 9.962 5.362 ( -3.588 -4.259 -7.059) 8.991 5.423 ( 4.903 -4.073 -2.249) 6.759 5.567 ( -6.324 -2.899 -5.278) 8.732 5.818 ( -0.574 -0.958 3.334) 3.516 5.879 ( -4.081 -0.506 1.846) 4.508 6.190 ( 1.249 -11.834 4.759) 12.816 6.252 ( -4.691 -7.374 4.180) 9.688 6.479 ( 1.902 5.323 -2.107) 6.032 6.520 ( -2.255 6.818 -1.298) 7.298 7.496 ( 4.878 -7.998 -2.584) 9.718 7.570 ( -2.430 -5.669 -3.730) 7.208 7.960 ( 3.637 -2.018 -1.654) 4.476 8.038 ( -3.931 -2.976 -1.394) 5.124 8.411 ( 0.621 0.493 -0.238) 0.828 8.413 ( 0.772 -0.128 1.549) 1.735 8.911 ( 1.473 -2.736 3.113) 4.398 8.934 ( -0.781 -2.740 2.540) 3.816 9.317 ( 0.952 2.085 4.830) 5.346 9.353 ( -2.538 3.195 2.102) 4.590 9.664 ( 2.926 -2.495 -1.473) 4.118 9.713 ( -1.991 -3.111 -1.266) 3.904 ======================= Grid point 119 (45/112) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 0.000 9.112 3.664) 9.822 1.584 ( 0.000 9.062 -0.308) 9.067 1.772 ( 0.000 5.427 3.067) 6.233 1.919 ( 0.000 4.211 -3.040) 5.194 2.113 ( 0.000 -0.003 1.074) 1.074 2.444 ( 0.000 -5.411 11.615) 12.813 2.480 ( 0.000 -7.880 -4.203) 8.930 2.620 ( 0.000 -9.783 2.870) 10.195 2.933 ( 0.000 18.219 -10.263) 20.911 3.299 ( 0.000 11.519 -4.228) 12.270 3.397 ( 0.000 17.017 11.622) 20.606 3.821 ( 0.000 -5.088 -2.334) 5.598 4.919 ( 0.000 -1.097 -4.733) 4.858 5.103 ( 0.000 -0.803 1.216) 1.457 5.165 ( 0.000 -4.369 -6.519) 7.847 5.305 ( 0.000 3.695 -7.066) 7.974 5.510 ( 0.000 -5.390 -0.434) 5.407 5.578 ( 0.000 6.357 -2.289) 6.756 5.910 ( 0.000 -4.975 1.831) 5.301 6.064 ( 0.000 -4.950 4.230) 6.511 6.186 ( 0.000 -1.829 4.257) 4.633 6.269 ( 0.000 -11.733 -5.810) 13.093 6.622 ( 0.000 8.406 0.473) 8.419 6.718 ( 0.000 -0.816 3.098) 3.204 7.255 ( 0.000 1.344 -3.852) 4.080 7.380 ( 0.000 -4.306 -0.433) 4.328 7.844 ( 0.000 -0.937 -0.391) 1.015 7.874 ( 0.000 -8.984 4.097) 9.874 8.391 ( 0.000 3.229 -0.226) 3.237 8.629 ( 0.000 -1.925 -7.781) 8.015 8.830 ( 0.000 3.902 4.634) 6.058 9.000 ( 0.000 0.660 0.673) 0.942 9.201 ( 0.000 -2.451 8.151) 8.512 9.463 ( 0.000 -1.478 -1.653) 2.217 9.534 ( 0.000 1.493 -1.944) 2.451 9.586 ( 0.000 -7.851 -0.784) 7.890 ======================= Grid point 120 (46/112) ======================= q-point: ( 0.14 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 1.053 7.927 3.470) 8.717 1.557 ( -2.144 8.592 1.435) 8.971 1.828 ( 5.423 3.258 0.775) 6.373 1.849 ( -6.655 2.751 -5.319) 8.953 2.151 ( 3.233 1.295 2.090) 4.062 2.285 ( -8.864 -3.311 6.517) 11.490 2.431 ( -6.537 -5.786 0.140) 8.731 2.707 ( 4.340 -6.475 3.268) 8.452 3.017 ( 7.111 15.575 -8.332) 19.041 3.325 ( 3.149 10.624 -3.523) 11.627 3.418 ( 1.826 14.332 9.659) 17.379 3.818 ( -0.525 -3.901 -2.176) 4.498 4.914 ( -1.775 -0.218 -5.093) 5.398 5.056 ( -2.644 -1.739 1.618) 3.554 5.166 ( -1.530 -1.296 -8.024) 8.270 5.308 ( -0.091 0.787 -6.631) 6.678 5.436 ( -6.639 1.233 0.754) 6.794 5.503 ( -4.367 -1.711 0.496) 4.716 5.911 ( 0.576 -4.987 1.051) 5.129 6.017 ( -4.033 -5.304 3.659) 7.601 6.176 ( -5.387 -7.837 3.621) 10.176 6.315 ( 4.246 -7.356 -6.662) 10.794 6.574 ( -4.238 7.302 1.047) 8.508 6.658 ( -2.900 3.272 3.662) 5.703 7.260 ( 0.835 1.921 -3.450) 4.035 7.446 ( 4.621 -4.868 -2.489) 7.159 7.806 ( -0.956 -4.837 0.170) 4.933 7.935 ( 3.241 -5.832 3.806) 7.681 8.402 ( 0.954 2.890 0.136) 3.046 8.574 ( -4.804 1.333 -5.794) 7.643 8.809 ( -1.162 -1.541 5.795) 6.108 8.958 ( -3.698 -1.324 1.235) 4.117 9.252 ( 4.018 -0.165 5.619) 6.910 9.487 ( 1.901 -1.237 -1.844) 2.923 9.519 ( -1.056 1.335 -1.848) 2.512 9.613 ( 2.238 -6.417 -1.099) 6.885 ======================= Grid point 121 (47/112) ======================= q-point: ( 0.29 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 0.028 4.335 3.782) 5.753 1.521 ( -1.742 4.983 3.213) 6.179 1.709 ( -5.509 1.121 -3.855) 6.816 1.927 ( 1.434 -2.666 -1.804) 3.524 2.168 ( -1.083 0.710 1.822) 2.235 2.214 ( 1.685 4.429 1.530) 4.980 2.294 ( -4.635 -0.037 1.906) 5.012 2.714 ( -3.640 -1.346 0.294) 3.892 3.177 ( 8.531 13.381 -3.925) 16.347 3.410 ( 3.330 10.298 1.694) 10.955 3.474 ( 4.824 6.790 2.281) 8.636 3.791 ( -2.445 -1.410 -1.927) 3.417 4.823 ( -5.541 0.540 -1.949) 5.898 5.022 ( -8.815 5.236 -1.830) 10.415 5.078 ( 1.270 -3.109 -4.084) 5.287 5.265 ( -4.064 -8.099 -4.199) 9.987 5.382 ( 0.810 3.037 -2.333) 3.914 5.468 ( 0.976 -6.094 0.589) 6.200 5.886 ( -7.612 -8.276 1.212) 11.309 5.924 ( -5.381 -3.279 2.854) 6.918 6.006 ( -3.257 -7.073 4.884) 9.192 6.377 ( -2.922 2.924 -5.788) 7.112 6.479 ( -0.321 0.308 -1.518) 1.582 6.660 ( 0.960 4.886 2.010) 5.370 7.301 ( 3.505 0.882 -1.741) 4.012 7.500 ( 0.329 -4.602 -4.749) 6.622 7.826 ( 2.566 -5.491 0.802) 6.114 7.974 ( 0.410 -6.105 4.097) 7.364 8.418 ( 0.456 2.168 -0.061) 2.217 8.480 ( -3.762 2.924 -2.335) 5.307 8.800 ( 0.154 -5.557 6.196) 8.324 8.884 ( -3.160 -4.617 2.905) 6.304 9.325 ( 2.962 2.261 2.452) 4.460 9.468 ( -2.557 2.175 -1.626) 3.730 9.556 ( 3.301 -1.760 -2.024) 4.253 9.651 ( 1.196 -4.352 -1.611) 4.792 ======================= Grid point 122 (48/112) ======================= q-point: ( 0.43 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 0.655 0.921 4.533) 4.672 1.466 ( -3.342 1.396 3.570) 5.085 1.698 ( 4.591 -2.235 -0.289) 5.114 1.841 ( -8.031 -5.646 -0.666) 9.840 2.164 ( 0.891 4.889 0.691) 5.017 2.200 ( -1.975 5.830 -0.203) 6.159 2.382 ( 9.963 4.171 -2.277) 11.039 2.582 ( -9.091 2.105 -2.454) 9.648 3.335 ( 6.698 11.300 0.473) 13.144 3.421 ( -1.833 10.324 3.391) 11.020 3.598 ( 6.521 2.341 -1.808) 7.161 3.715 ( -5.051 0.783 -1.891) 5.450 4.760 ( 0.116 1.523 -0.116) 1.532 4.837 ( -7.357 3.963 -0.146) 8.358 5.138 ( 3.072 -5.654 -3.763) 7.454 5.193 ( -2.871 -9.118 -3.188) 10.077 5.405 ( 1.810 -0.527 -3.431) 3.915 5.466 ( -3.074 -6.411 -1.254) 7.220 5.751 ( -0.754 -5.658 3.251) 6.569 5.814 ( -5.074 -5.933 2.462) 8.186 6.064 ( 5.991 -0.687 2.607) 6.570 6.218 ( -9.102 3.581 0.414) 9.790 6.561 ( 5.046 0.536 -5.537) 7.511 6.643 ( -2.791 4.121 -2.476) 5.559 7.389 ( 4.764 -1.457 -0.828) 5.050 7.470 ( -3.019 -3.405 -2.947) 5.421 7.886 ( 3.241 -5.430 1.479) 6.494 7.948 ( -2.703 -5.965 3.005) 7.205 8.422 ( 0.324 1.563 -0.762) 1.769 8.437 ( -1.097 1.742 -0.424) 2.102 8.812 ( 1.023 -6.547 5.875) 8.856 8.838 ( -1.630 -6.396 4.699) 8.102 9.372 ( 2.046 3.292 0.386) 3.895 9.416 ( -2.469 3.029 -0.916) 4.014 9.617 ( 2.640 -2.268 -2.115) 4.073 9.654 ( -0.928 -3.022 -1.972) 3.726 ======================= Grid point 126 (49/112) ======================= q-point: ( 0.00 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.000 6.395 0.623) 6.425 1.694 ( 0.000 1.535 -2.809) 3.201 1.865 ( 0.000 4.556 4.909) 6.698 1.988 ( 0.000 1.488 -4.808) 5.033 2.131 ( 0.000 2.608 3.627) 4.467 2.331 ( 0.000 -6.249 -0.429) 6.264 2.343 ( 0.000 -3.863 10.691) 11.367 2.439 ( 0.000 -8.401 2.755) 8.841 3.233 ( 0.000 12.118 -10.892) 16.293 3.449 ( 0.000 2.706 -9.099) 9.493 3.661 ( 0.000 9.127 7.986) 12.127 3.762 ( 0.000 -0.700 3.020) 3.100 4.938 ( 0.000 2.821 -4.035) 4.923 5.082 ( 0.000 -3.625 -3.619) 5.122 5.109 ( 0.000 1.516 0.849) 1.737 5.296 ( 0.000 -6.156 -6.731) 9.121 5.491 ( 0.000 4.859 -0.468) 4.882 5.695 ( 0.000 3.576 -4.444) 5.704 5.787 ( 0.000 -4.707 -1.580) 4.965 5.996 ( 0.000 -9.757 -4.414) 10.709 6.050 ( 0.000 2.384 9.656) 9.946 6.211 ( 0.000 -2.197 7.748) 8.053 6.690 ( 0.000 -0.339 4.468) 4.480 6.734 ( 0.000 2.266 1.565) 2.754 7.329 ( 0.000 -0.143 -2.957) 2.960 7.333 ( 0.000 4.580 -8.871) 9.984 7.719 ( 0.000 -5.834 6.079) 8.425 7.788 ( 0.000 -4.543 0.444) 4.564 8.441 ( 0.000 2.317 -0.468) 2.364 8.566 ( 0.000 -3.822 -3.545) 5.213 8.898 ( 0.000 3.152 3.869) 4.990 8.995 ( 0.000 -1.230 1.508) 1.946 9.206 ( 0.000 2.720 2.956) 4.018 9.428 ( 0.000 -6.873 -1.158) 6.969 9.468 ( 0.000 0.711 -2.203) 2.314 9.537 ( 0.000 -0.975 -2.837) 3.000 ======================= Grid point 127 (50/112) ======================= q-point: ( 0.14 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -0.343 6.404 0.408) 6.426 1.688 ( -2.269 4.379 -1.091) 5.051 1.827 ( -1.200 -2.006 1.728) 2.907 1.887 ( -8.299 -0.349 -3.825) 9.145 2.182 ( 1.864 2.020 2.253) 3.554 2.265 ( -0.604 1.200 4.200) 4.409 2.317 ( -2.616 -3.798 4.318) 6.317 2.548 ( 6.230 -8.844 2.818) 11.179 3.284 ( 4.754 11.047 -9.300) 15.203 3.468 ( 2.097 3.136 -8.096) 8.932 3.660 ( -0.143 8.944 7.256) 11.518 3.773 ( 0.785 -0.635 2.504) 2.700 4.947 ( -0.214 3.446 -4.488) 5.662 5.043 ( -3.832 0.108 0.058) 3.834 5.109 ( 0.801 -2.439 -3.062) 3.996 5.269 ( -2.895 -7.070 -5.062) 9.165 5.452 ( -3.647 5.368 -1.099) 6.581 5.589 ( -8.788 5.477 -1.438) 10.454 5.778 ( -1.133 -6.106 -0.425) 6.225 5.969 ( -5.107 -9.978 -0.706) 11.231 5.996 ( -3.729 1.060 6.586) 7.643 6.192 ( 0.256 -6.563 3.868) 7.622 6.683 ( 0.779 4.691 2.555) 5.399 6.748 ( -1.497 4.049 1.712) 4.644 7.341 ( 1.223 4.094 -8.197) 9.244 7.365 ( 3.034 -2.447 -4.596) 6.026 7.696 ( -0.756 -4.137 4.834) 6.408 7.827 ( 2.337 -5.841 2.639) 6.822 8.451 ( 0.820 2.349 -0.073) 2.489 8.562 ( -0.642 -2.417 -3.202) 4.063 8.800 ( -7.045 1.110 5.836) 9.216 8.911 ( -6.838 -3.125 2.384) 7.887 9.289 ( 5.860 3.435 1.203) 6.898 9.474 ( 2.651 -1.998 -2.713) 4.287 9.498 ( 3.369 -3.337 -1.100) 4.868 9.528 ( -0.819 -0.448 -2.631) 2.792 ======================= Grid point 128 (51/112) ======================= q-point: ( 0.29 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -2.845 5.525 1.124) 6.316 1.606 ( -4.874 3.763 1.657) 6.377 1.711 ( -7.318 -1.114 -1.774) 7.611 1.813 ( -3.134 -7.835 -2.238) 8.730 2.199 ( 1.904 2.326 0.739) 3.095 2.289 ( 2.855 -0.739 0.976) 3.107 2.319 ( 1.853 6.283 1.743) 6.779 2.616 ( 0.091 -7.323 -0.148) 7.325 3.402 ( 6.599 9.206 -5.257) 12.488 3.536 ( 4.555 2.964 -5.149) 7.486 3.653 ( -0.752 8.408 5.559) 10.107 3.777 ( -0.816 -0.231 1.301) 1.553 4.870 ( -5.242 4.068 -0.966) 6.705 5.027 ( 0.206 -2.039 -2.164) 2.980 5.072 ( -4.770 -1.082 -4.591) 6.708 5.181 ( -6.776 -2.170 -1.858) 7.354 5.370 ( -1.903 0.400 2.408) 3.095 5.462 ( -3.414 3.905 -1.791) 5.488 5.702 ( -7.331 -9.000 2.295) 11.833 5.786 ( -8.154 -8.755 4.220) 12.687 5.995 ( 3.708 3.678 1.762) 5.512 6.284 ( 7.623 -9.014 -4.331) 12.575 6.582 ( -9.954 7.601 -1.006) 12.564 6.738 ( -1.255 2.029 0.822) 2.523 7.371 ( 2.355 3.391 -6.012) 7.293 7.442 ( 3.750 -0.043 -3.645) 5.230 7.708 ( 1.727 -4.776 4.445) 6.749 7.849 ( -0.410 -6.719 3.299) 7.497 8.466 ( 0.536 2.664 0.519) 2.766 8.530 ( -2.512 1.839 -1.384) 3.407 8.694 ( -2.824 -4.026 6.584) 8.218 8.781 ( -5.506 -5.409 3.679) 8.550 9.388 ( 3.825 3.869 -0.495) 5.463 9.497 ( -0.955 0.888 -2.564) 2.876 9.530 ( 2.050 -0.941 -2.370) 3.272 9.566 ( 2.556 -4.235 -1.610) 5.203 ======================= Grid point 129 (52/112) ======================= q-point: ( 0.43 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -0.627 3.880 2.063) 4.439 1.510 ( -4.282 2.828 1.702) 5.406 1.640 ( 0.577 -3.382 0.045) 3.431 1.711 ( -5.681 -7.140 -0.697) 9.151 2.259 ( 3.686 4.865 -1.245) 6.229 2.319 ( -1.844 6.256 -1.310) 6.653 2.411 ( 7.850 -1.095 -2.516) 8.316 2.554 ( -5.813 -4.156 -2.873) 7.702 3.528 ( 5.701 7.923 -0.521) 9.775 3.609 ( -1.356 7.336 1.800) 7.674 3.647 ( 3.678 2.246 -0.726) 4.370 3.732 ( -3.629 0.576 -0.115) 3.676 4.822 ( 1.247 4.303 0.091) 4.481 4.920 ( -7.782 3.513 -1.327) 8.641 5.027 ( -0.273 -5.495 -1.003) 5.592 5.067 ( -3.837 -3.731 0.167) 5.354 5.373 ( 1.027 -1.308 0.356) 1.701 5.411 ( -2.344 1.975 -1.843) 3.576 5.609 ( 0.211 -8.247 2.551) 8.635 5.670 ( -4.677 -8.226 2.446) 9.773 6.129 ( 9.263 6.278 -0.348) 11.196 6.340 ( -10.717 7.585 -2.600) 13.384 6.475 ( 8.277 -7.827 -4.798) 12.360 6.647 ( -7.510 -3.972 -4.066) 9.419 7.438 ( 3.697 5.075 -0.989) 6.356 7.483 ( -0.154 5.115 0.011) 5.117 7.754 ( 2.756 -7.587 2.297) 8.393 7.813 ( -2.885 -7.536 2.387) 8.415 8.471 ( 0.173 3.282 0.834) 3.391 8.485 ( -1.514 3.340 0.679) 3.730 8.676 ( 0.449 -6.706 5.324) 8.574 8.704 ( -2.392 -6.789 4.628) 8.558 9.442 ( 1.881 3.750 -1.360) 4.410 9.472 ( -1.328 2.725 -1.918) 3.588 9.572 ( 1.732 -2.380 -2.352) 3.768 9.591 ( 0.005 -3.409 -2.118) 4.014 ======================= Grid point 133 (53/112) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.656 ( 0.000 -4.431 -1.476) 4.671 1.656 ( 0.000 4.431 -1.476) 4.671 1.955 ( 0.000 -3.993 0.886) 4.090 1.955 ( 0.000 3.993 0.886) 4.090 2.224 ( 0.000 -5.632 0.941) 5.710 2.224 ( 0.000 5.632 0.941) 5.710 2.321 ( 0.000 -2.311 6.887) 7.264 2.321 ( 0.000 2.311 6.887) 7.264 3.411 ( 0.000 -5.832 -10.990) 12.442 3.411 ( 0.000 5.832 -10.990) 12.442 3.758 ( 0.000 -1.338 5.649) 5.805 3.758 ( 0.000 1.338 5.649) 5.805 5.011 ( 0.000 -3.927 -3.057) 4.977 5.011 ( 0.000 3.927 -3.057) 4.977 5.170 ( 0.000 -5.016 -1.710) 5.300 5.170 ( 0.000 5.016 -1.710) 5.300 5.616 ( 0.000 -6.780 -3.044) 7.432 5.616 ( 0.000 6.780 -3.044) 7.432 5.844 ( 0.000 -6.111 -4.359) 7.506 5.844 ( 0.000 6.111 -4.359) 7.506 6.131 ( 0.000 -5.090 10.910) 12.039 6.131 ( 0.000 5.090 10.910) 12.039 6.720 ( 0.000 -2.459 2.766) 3.701 6.720 ( 0.000 2.459 2.766) 3.701 7.363 ( 0.000 -1.875 -7.479) 7.710 7.363 ( 0.000 1.875 -7.479) 7.710 7.694 ( 0.000 -3.441 4.286) 5.497 7.694 ( 0.000 3.441 4.286) 5.497 8.495 ( 0.000 -3.221 -1.500) 3.553 8.495 ( 0.000 3.221 -1.500) 3.553 8.955 ( 0.000 -2.591 2.680) 3.727 8.955 ( 0.000 2.591 2.680) 3.727 9.295 ( 0.000 -5.952 0.250) 5.957 9.295 ( 0.000 5.952 0.250) 5.957 9.504 ( 0.000 -2.102 -3.014) 3.675 9.504 ( 0.000 2.102 -3.014) 3.675 ======================= Grid point 135 (54/112) ======================= q-point: ( 0.14 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 0.684 -5.418 -2.039) 5.830 1.670 ( 0.684 5.418 -2.039) 5.830 1.841 ( -8.704 -3.355 0.836) 9.366 1.841 ( -8.704 3.355 0.836) 9.366 2.230 ( -0.417 -2.756 1.817) 3.328 2.230 ( -0.417 2.756 1.817) 3.328 2.382 ( 5.229 -7.357 4.530) 10.099 2.382 ( 5.229 7.357 4.530) 10.099 3.445 ( 3.254 -5.023 -9.813) 11.494 3.445 ( 3.254 5.023 -9.813) 11.494 3.762 ( 0.239 -1.845 5.213) 5.535 3.762 ( 0.239 1.845 5.213) 5.535 5.023 ( 0.128 -2.910 -3.745) 4.744 5.023 ( 0.128 2.910 -3.745) 4.744 5.129 ( -3.204 -5.196 -0.590) 6.133 5.129 ( -3.204 5.196 -0.590) 6.133 5.578 ( -3.882 -6.123 -3.229) 7.936 5.578 ( -3.882 6.123 -3.229) 7.936 5.791 ( -6.202 -7.091 -0.471) 9.432 5.791 ( -6.202 7.091 -0.471) 9.432 6.067 ( -2.608 -5.465 7.236) 9.435 6.067 ( -2.608 5.465 7.236) 9.435 6.763 ( 1.744 -2.501 1.783) 3.532 6.763 ( 1.744 2.501 1.783) 3.532 7.362 ( 0.765 -1.396 -7.587) 7.753 7.362 ( 0.765 1.396 -7.587) 7.753 7.710 ( 1.159 -4.996 4.532) 6.844 7.710 ( 1.159 4.996 4.532) 6.844 8.503 ( 0.769 -3.011 -0.966) 3.254 8.503 ( 0.769 3.011 -0.966) 3.254 8.846 ( -8.408 -3.178 3.760) 9.743 8.846 ( -8.408 3.178 3.760) 9.743 9.375 ( 5.696 -5.148 -0.751) 7.714 9.375 ( 5.696 5.148 -0.751) 7.714 9.508 ( 0.416 -1.312 -2.722) 3.051 9.508 ( 0.416 1.312 -2.722) 3.051 ======================= Grid point 137 (55/112) ======================= q-point: ( 0.29 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -3.344 -7.127 -1.252) 7.972 1.647 ( -3.344 7.127 -1.252) 7.972 1.674 ( -7.215 -3.033 0.449) 7.840 1.674 ( -7.215 3.033 0.449) 7.840 2.253 ( 3.491 -2.720 0.395) 4.443 2.253 ( 3.491 2.720 0.395) 4.443 2.461 ( 1.795 -7.855 0.632) 8.083 2.461 ( 1.795 7.856 0.632) 8.083 3.530 ( 5.061 -3.553 -6.141) 8.715 3.530 ( 5.061 3.553 -6.141) 8.715 3.759 ( -0.835 -2.467 3.911) 4.699 3.759 ( -0.835 2.467 3.911) 4.699 4.962 ( -4.790 -4.404 -1.969) 6.798 4.962 ( -4.790 4.404 -1.969) 6.798 5.097 ( -1.693 -3.950 -1.357) 4.506 5.097 ( -1.693 3.950 -1.357) 4.506 5.471 ( -5.568 -6.236 -0.769) 8.395 5.471 ( -5.568 6.236 -0.769) 8.395 5.631 ( -7.528 -5.297 3.911) 10.001 5.631 ( -7.528 5.297 3.911) 10.001 6.111 ( 6.324 -7.747 -0.424) 10.009 6.111 ( 6.324 7.747 -0.424) 10.009 6.711 ( -7.129 -4.627 -1.378) 8.610 6.711 ( -7.129 4.627 -1.378) 8.610 7.426 ( 5.618 -2.989 -5.004) 8.095 7.426 ( 5.618 2.989 -5.004) 8.095 7.719 ( -0.743 -5.526 4.336) 7.064 7.719 ( -0.743 5.526 4.336) 7.064 8.521 ( 0.956 -2.555 0.421) 2.761 8.521 ( 0.956 2.555 0.421) 2.761 8.688 ( -6.714 -3.269 4.628) 8.786 8.688 ( -6.714 3.269 4.628) 8.786 9.469 ( 3.438 -4.119 -2.030) 5.737 9.469 ( 3.438 4.119 -2.030) 5.737 9.519 ( 0.652 -0.518 -2.043) 2.206 9.519 ( 0.652 0.518 -2.043) 2.206 ======================= Grid point 139 (56/112) ======================= q-point: ( 0.43 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -2.448 -1.851 0.430) 3.099 1.569 ( -2.448 1.851 0.430) 3.099 1.577 ( -2.954 -3.440 0.390) 4.551 1.577 ( -2.954 3.440 0.390) 4.551 2.352 ( 5.623 -4.328 -2.265) 7.448 2.352 ( 5.623 4.328 -2.265) 7.448 2.445 ( -3.144 -6.335 -2.269) 7.427 2.445 ( -3.144 6.335 -2.269) 7.427 3.634 ( 5.090 -2.619 -1.604) 5.945 3.634 ( 5.090 2.619 -1.604) 5.945 3.719 ( -3.242 -2.484 1.773) 4.452 3.719 ( -3.242 2.484 1.773) 4.452 4.913 ( 0.858 -4.380 -0.238) 4.469 4.913 ( 0.858 4.380 -0.238) 4.469 4.998 ( -6.724 -2.930 -0.237) 7.339 4.998 ( -6.724 2.930 -0.237) 7.339 5.438 ( 2.158 -6.158 0.956) 6.595 5.438 ( 2.158 6.158 0.956) 6.595 5.513 ( -4.849 -6.149 1.360) 7.948 5.513 ( -4.849 6.149 1.360) 7.948 6.286 ( 10.736 -9.138 -3.013) 14.417 6.286 ( 10.736 9.138 -3.013) 14.417 6.514 ( -11.605 -8.304 -3.399) 14.669 6.514 ( -11.605 8.304 -3.399) 14.669 7.556 ( 6.689 -4.477 -0.884) 8.097 7.556 ( 6.689 4.477 -0.884) 8.097 7.669 ( -4.313 -4.891 2.525) 6.993 7.669 ( -4.313 4.891 2.525) 6.993 8.543 ( 1.483 -2.350 2.283) 3.596 8.543 ( 1.483 2.350 2.283) 3.596 8.589 ( -3.406 -2.821 3.970) 5.943 8.589 ( -3.406 2.821 3.970) 5.943 9.514 ( 1.324 -2.500 -2.365) 3.687 9.514 ( 1.324 2.500 -2.365) 3.687 9.527 ( -0.027 -1.644 -1.901) 2.513 9.527 ( -0.027 1.644 -1.901) 2.513 ======================= Grid point 182 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.718 ( 0.000 0.000 16.637) 16.637 0.913 ( 0.000 0.000 22.844) 22.844 1.238 ( 0.000 0.000 -9.550) 9.550 1.735 ( 0.000 0.000 -0.328) 0.328 1.774 ( 0.000 0.000 21.458) 21.458 1.837 ( 0.000 0.000 0.892) 0.892 1.875 ( 0.000 0.000 -0.908) 0.908 2.399 ( 0.000 0.000 12.712) 12.712 2.785 ( 0.000 0.000 -11.324) 11.324 3.047 ( 0.000 0.000 -17.184) 17.184 3.360 ( 0.000 0.000 19.330) 19.330 4.022 ( 0.000 0.000 -13.119) 13.119 4.795 ( 0.000 0.000 5.548) 5.548 5.026 ( 0.000 0.000 -4.959) 4.959 5.174 ( 0.000 0.000 -3.400) 3.400 5.251 ( 0.000 0.000 -7.450) 7.450 5.615 ( 0.000 0.000 5.538) 5.538 5.848 ( 0.000 0.000 -5.067) 5.067 5.933 ( 0.000 0.000 3.975) 3.975 5.983 ( 0.000 0.000 -0.013) 0.013 6.093 ( 0.000 0.000 1.928) 1.928 6.179 ( 0.000 0.000 -2.480) 2.480 7.285 ( 0.000 0.000 3.614) 3.614 7.346 ( 0.000 0.000 5.535) 5.535 7.385 ( 0.000 0.000 -1.005) 1.005 7.554 ( 0.000 0.000 -4.260) 4.260 7.642 ( 0.000 0.000 3.886) 3.886 7.976 ( 0.000 0.000 -13.332) 13.332 8.094 ( 0.000 0.000 5.975) 5.975 8.392 ( 0.000 0.000 -7.994) 7.994 8.563 ( 0.000 0.000 1.691) 1.691 8.626 ( 0.000 0.000 -1.253) 1.253 9.339 ( 0.000 0.000 11.054) 11.054 9.627 ( 0.000 0.000 -4.150) 4.150 10.124 ( 0.000 0.000 5.757) 5.757 10.325 ( 0.000 0.000 -3.845) 3.845 ======================= Grid point 183 (58/112) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 12.348 0.000 12.837) 17.812 1.011 ( 9.887 0.000 18.300) 20.800 1.292 ( 5.121 0.000 -8.412) 9.848 1.725 ( -1.216 0.000 -16.982) 17.025 1.818 ( -1.947 0.000 0.986) 2.183 1.860 ( -1.544 0.000 -0.987) 1.833 1.948 ( 17.161 0.000 35.493) 39.424 2.339 ( -5.706 0.000 12.879) 14.086 2.722 ( -7.729 0.000 -4.573) 8.981 3.078 ( 5.432 0.000 -16.463) 17.336 3.449 ( 5.771 0.000 10.171) 11.694 3.977 ( -4.480 0.000 -12.145) 12.945 4.819 ( 2.301 0.000 5.423) 5.891 5.033 ( 0.674 0.000 -4.214) 4.268 5.079 ( -3.880 0.000 -0.352) 3.896 5.313 ( 1.467 0.000 -11.365) 11.459 5.606 ( -0.831 0.000 4.764) 4.836 5.817 ( -2.961 0.000 -4.666) 5.527 5.840 ( -5.462 0.000 5.543) 7.782 5.962 ( -4.152 0.000 -1.240) 4.333 6.131 ( 2.682 0.000 1.764) 3.210 6.248 ( 5.232 0.000 -3.586) 6.343 7.266 ( -1.797 0.000 2.060) 2.734 7.349 ( -2.152 0.000 -1.792) 2.800 7.365 ( 1.821 0.000 4.882) 5.210 7.548 ( -0.567 0.000 -3.719) 3.761 7.732 ( 6.861 0.000 0.496) 6.879 7.931 ( -2.466 0.000 -7.385) 7.786 8.182 ( 6.780 0.000 1.272) 6.898 8.427 ( 3.088 0.000 -7.832) 8.419 8.568 ( 0.485 0.000 1.463) 1.542 8.624 ( -0.199 0.000 -1.146) 1.163 9.355 ( 1.613 0.000 10.887) 11.006 9.624 ( -0.285 0.000 -3.301) 3.313 10.068 ( -5.697 0.000 6.425) 8.587 10.198 ( -10.011 0.000 1.301) 10.096 ======================= Grid point 184 (59/112) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 14.791 0.000 7.547) 16.605 1.284 ( 16.536 0.000 12.022) 20.445 1.423 ( 7.534 0.000 -5.931) 9.589 1.741 ( 3.735 0.000 -10.914) 11.536 1.755 ( -4.518 0.000 1.332) 4.710 1.811 ( -3.438 0.000 -1.298) 3.675 2.182 ( -9.627 0.000 11.495) 14.993 2.371 ( 23.334 0.000 26.280) 35.144 2.495 ( -14.165 0.000 -0.408) 14.171 3.223 ( 6.381 0.000 -11.163) 12.858 3.516 ( 1.115 0.000 1.864) 2.172 3.857 ( -6.952 0.000 -10.157) 12.309 4.882 ( 3.889 0.000 4.938) 6.286 5.044 ( 0.095 0.000 -1.940) 1.943 5.064 ( 2.114 0.000 -1.589) 2.644 5.298 ( -2.324 0.000 -11.240) 11.478 5.590 ( -0.480 0.000 2.533) 2.578 5.741 ( -4.423 0.000 -3.757) 5.803 5.746 ( -3.834 0.000 4.393) 5.830 5.847 ( -6.640 0.000 -0.924) 6.704 6.186 ( 2.816 0.000 2.790) 3.964 6.315 ( 0.912 0.000 -1.964) 2.165 7.236 ( -0.649 0.000 -2.604) 2.684 7.312 ( -1.803 0.000 -4.388) 4.744 7.411 ( 2.608 0.000 3.305) 4.210 7.532 ( -1.130 0.000 -2.321) 2.582 7.851 ( 4.359 0.000 -1.879) 4.747 7.905 ( -0.154 0.000 -4.100) 4.103 8.329 ( 7.491 0.000 -0.847) 7.539 8.492 ( 2.813 0.000 -6.999) 7.543 8.580 ( 0.741 0.000 0.898) 1.165 8.618 ( -0.388 0.000 -0.841) 0.926 9.401 ( 2.954 0.000 10.552) 10.957 9.610 ( -1.405 0.000 0.422) 1.467 9.917 ( -7.479 0.000 8.267) 11.148 10.024 ( -7.338 0.000 1.849) 7.567 ======================= Grid point 185 (60/112) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 11.991 0.000 4.022) 12.648 1.557 ( 2.832 0.000 -2.141) 3.550 1.624 ( 16.712 0.000 10.186) 19.571 1.648 ( -3.666 0.000 0.763) 3.745 1.723 ( -5.407 0.000 -1.984) 5.759 1.862 ( 2.553 0.000 1.986) 3.234 1.980 ( -4.798 0.000 4.008) 6.252 2.190 ( -15.447 0.000 -1.069) 15.484 2.830 ( 21.639 0.000 16.029) 26.929 3.181 ( -11.924 0.000 5.548) 13.152 3.581 ( 6.483 0.000 -9.144) 11.209 3.720 ( -6.879 0.000 -9.656) 11.856 4.963 ( 3.945 0.000 3.728) 5.428 5.026 ( -2.097 0.000 1.266) 2.450 5.140 ( 4.875 0.000 -4.589) 6.696 5.234 ( -4.128 0.000 -8.169) 9.153 5.599 ( 1.636 0.000 -0.393) 1.682 5.655 ( -3.861 0.000 -2.521) 4.611 5.698 ( -0.647 0.000 1.899) 2.006 5.732 ( -4.146 0.000 0.083) 4.146 6.242 ( 2.883 0.000 3.047) 4.194 6.296 ( -2.250 0.000 1.471) 2.688 7.243 ( 1.193 0.000 -6.123) 6.238 7.275 ( -1.863 0.000 -6.473) 6.735 7.462 ( 2.390 0.000 1.411) 2.775 7.503 ( -1.758 0.000 -0.511) 1.831 7.902 ( 1.237 0.000 -1.734) 2.130 7.911 ( 0.241 0.000 -2.805) 2.816 8.459 ( 5.125 0.000 -2.994) 5.936 8.517 ( -0.638 0.000 -5.237) 5.276 8.595 ( 0.731 0.000 0.231) 0.767 8.608 ( -0.575 0.000 -0.372) 0.685 9.471 ( 4.006 0.000 10.126) 10.890 9.555 ( -4.071 0.000 7.537) 8.566 9.840 ( 0.048 0.000 3.239) 3.239 9.898 ( -5.121 0.000 1.145) 5.248 ======================= Grid point 189 (61/112) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 0.000 12.321 13.461) 18.249 1.007 ( 0.000 8.802 18.657) 20.629 1.292 ( 0.000 5.369 -8.044) 9.671 1.719 ( 0.000 -0.657 -12.701) 12.718 1.817 ( 0.000 7.565 23.757) 24.932 2.018 ( 0.000 13.058 -1.221) 13.115 2.054 ( 0.000 14.250 7.143) 15.940 2.416 ( 0.000 3.318 12.970) 13.387 2.791 ( 0.000 0.533 -10.920) 10.933 3.025 ( 0.000 -2.168 -14.681) 14.840 3.294 ( 0.000 -5.172 19.689) 20.357 3.978 ( 0.000 -4.162 -13.654) 14.275 4.850 ( 0.000 3.875 -0.372) 3.893 5.005 ( 0.000 -2.080 -5.286) 5.680 5.176 ( 0.000 0.156 -2.502) 2.507 5.284 ( 0.000 2.101 -8.151) 8.417 5.564 ( 0.000 -4.436 5.192) 6.829 5.777 ( 0.000 -5.794 -4.172) 7.140 6.005 ( 0.000 1.685 0.926) 1.923 6.016 ( 0.000 6.361 0.488) 6.380 6.127 ( 0.000 3.737 1.481) 4.020 6.206 ( 0.000 3.498 -2.425) 4.256 6.970 ( 0.000 -17.718 4.886) 18.379 7.123 ( 0.000 -15.280 -1.120) 15.321 7.571 ( 0.000 4.425 3.221) 5.473 7.665 ( 0.000 6.354 4.555) 7.818 7.767 ( 0.000 0.876 -6.742) 6.799 7.953 ( 0.000 6.175 -11.490) 13.044 8.119 ( 0.000 2.670 4.877) 5.560 8.343 ( 0.000 -3.349 -4.386) 5.518 8.604 ( 0.000 3.969 2.302) 4.588 8.710 ( 0.000 6.495 -3.536) 7.396 9.369 ( 0.000 2.776 9.088) 9.503 9.614 ( 0.000 -1.310 -3.541) 3.775 10.065 ( 0.000 -5.696 4.512) 7.266 10.157 ( 0.000 -14.741 2.614) 14.971 ======================= Grid point 190 (62/112) ======================= q-point: ( 0.14 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 9.533 9.343 12.134) 18.039 1.090 ( 8.562 7.377 15.308) 19.028 1.352 ( 5.707 5.775 -7.192) 10.846 1.704 ( -0.969 -1.244 -13.397) 13.490 1.906 ( 3.555 8.508 8.916) 12.827 2.004 ( -1.522 12.994 -1.173) 13.135 2.103 ( 9.069 11.795 20.721) 25.510 2.353 ( -5.725 3.016 13.070) 14.584 2.719 ( -8.403 -0.078 -3.885) 9.258 3.060 ( 5.635 -1.730 -14.543) 15.692 3.383 ( 6.214 -5.147 11.250) 13.845 3.937 ( -4.031 -3.687 -12.527) 13.667 4.850 ( -0.082 2.266 0.915) 2.445 5.004 ( -0.049 -2.680 -4.643) 5.361 5.097 ( -3.556 1.554 -0.001) 3.881 5.325 ( 1.124 0.051 -9.801) 9.865 5.566 ( -0.094 -3.348 3.344) 4.733 5.751 ( -2.618 -5.206 -3.510) 6.803 5.898 ( -5.921 4.685 2.961) 8.110 5.980 ( -4.261 1.595 -0.568) 4.585 6.189 ( 2.233 5.660 0.228) 6.089 6.262 ( 5.056 1.483 -2.943) 6.035 6.973 ( 0.255 -18.102 3.958) 18.532 7.084 ( -3.206 -15.469 -0.807) 15.818 7.595 ( 1.783 4.612 1.896) 5.296 7.662 ( -0.308 7.882 2.245) 8.201 7.773 ( 0.435 -4.055 -4.754) 6.264 7.937 ( -1.037 7.332 -10.114) 12.536 8.187 ( 5.989 1.139 3.188) 6.880 8.377 ( 3.116 -3.119 -4.065) 5.996 8.622 ( 1.673 5.053 1.663) 5.576 8.717 ( 0.626 7.031 -3.468) 7.865 9.379 ( 1.030 2.212 9.136) 9.456 9.612 ( -0.193 -1.207 -2.800) 3.055 10.006 ( -6.227 -6.675 6.572) 11.248 10.082 ( -5.698 -9.887 3.081) 11.820 ======================= Grid point 191 (63/112) ======================= q-point: ( 0.29 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 14.318 5.902 8.174) 17.511 1.328 ( 14.369 4.365 10.599) 18.381 1.498 ( 8.355 6.670 -5.136) 11.861 1.724 ( 3.710 -1.209 -8.041) 8.938 1.872 ( -4.904 9.990 1.502) 11.230 1.952 ( -3.781 12.669 -1.301) 13.285 2.186 ( -9.131 0.955 10.756) 14.141 2.424 ( 8.101 1.376 13.415) 15.732 2.510 ( -1.950 5.375 8.791) 10.487 3.201 ( 5.926 -1.934 -9.340) 11.228 3.476 ( 3.078 -3.385 2.028) 5.005 3.827 ( -6.583 -2.740 -10.132) 12.390 4.856 ( 1.144 -1.867 3.072) 3.772 4.997 ( -1.047 -4.267 -2.100) 4.870 5.086 ( 2.192 1.673 -2.043) 3.432 5.315 ( -1.948 0.487 -10.151) 10.348 5.554 ( -0.795 -2.883 1.130) 3.197 5.682 ( -3.979 -4.329 -2.867) 6.542 5.799 ( -3.816 4.105 3.057) 6.384 5.880 ( -5.316 2.588 -0.768) 5.962 6.226 ( 1.839 3.880 2.028) 4.748 6.327 ( 0.938 1.346 -1.978) 2.570 6.980 ( 0.437 -18.824 1.702) 18.905 7.027 ( -2.152 -16.639 -1.603) 16.854 7.623 ( 0.887 4.577 0.142) 4.664 7.654 ( -0.377 10.220 -0.346) 10.233 7.787 ( 1.179 -7.891 -3.260) 8.619 7.913 ( -1.590 3.256 -8.582) 9.316 8.326 ( 7.283 0.211 1.519) 7.443 8.447 ( 3.436 -1.933 -2.763) 4.814 8.661 ( 2.068 6.885 0.211) 7.192 8.729 ( 0.444 8.045 -3.305) 8.709 9.411 ( 2.178 0.869 9.352) 9.642 9.601 ( -1.298 -0.952 0.780) 1.788 9.861 ( -6.392 -5.597 7.899) 11.601 9.969 ( -5.768 -5.137 1.360) 7.842 ======================= Grid point 192 (64/112) ======================= q-point: ( 0.43 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 12.718 6.341 4.898) 15.032 1.616 ( 10.787 1.734 5.101) 12.058 1.650 ( 6.129 5.673 2.839) 8.821 1.753 ( -4.013 9.566 1.284) 10.452 1.840 ( 3.528 -1.270 1.587) 4.072 1.856 ( -5.338 11.508 -1.289) 12.751 2.000 ( -4.909 2.093 4.033) 6.689 2.177 ( -14.792 -1.307 -0.704) 14.866 2.867 ( 19.246 3.920 14.013) 24.128 3.173 ( -9.875 -0.424 4.829) 11.001 3.562 ( 6.359 -1.757 -8.198) 10.523 3.695 ( -6.605 -2.271 -9.093) 11.466 4.900 ( 3.005 -4.937 2.814) 6.428 4.960 ( -2.625 -5.633 0.900) 6.279 5.158 ( 4.540 1.155 -5.338) 7.103 5.250 ( -4.334 1.101 -8.491) 9.596 5.557 ( 1.388 -3.741 -0.680) 4.048 5.606 ( -3.359 -4.032 -2.396) 5.769 5.756 ( -0.358 4.653 1.909) 5.042 5.788 ( -3.442 4.582 0.283) 5.738 6.267 ( 2.256 2.422 2.585) 4.200 6.311 ( -1.986 1.623 1.164) 2.817 6.989 ( 0.444 -19.026 -0.750) 19.046 6.999 ( -0.772 -18.079 -2.150) 18.223 7.635 ( 0.543 6.162 -0.771) 6.234 7.646 ( -0.516 9.251 -0.910) 9.310 7.822 ( 2.276 -6.656 -4.617) 8.415 7.871 ( -2.475 -2.531 -6.680) 7.560 8.448 ( 4.459 -0.156 0.425) 4.482 8.490 ( 0.323 -0.570 -0.845) 1.070 8.700 ( 1.775 8.080 -1.548) 8.416 8.727 ( -0.794 8.505 -2.835) 9.000 9.467 ( 3.527 -0.373 9.587) 10.222 9.546 ( -3.997 -0.886 7.703) 8.723 9.802 ( 0.582 -3.707 2.314) 4.408 9.861 ( -4.691 -3.585 0.545) 5.929 ======================= Grid point 196 (65/112) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.000 13.736 11.436) 17.873 1.218 ( 0.000 11.471 11.014) 15.902 1.442 ( 0.000 9.457 -4.238) 10.363 1.715 ( 0.000 0.751 -10.789) 10.815 2.071 ( 0.000 16.672 13.705) 21.582 2.207 ( 0.000 1.603 8.236) 8.390 2.303 ( 0.000 13.008 -3.911) 13.583 2.610 ( 0.000 13.822 10.565) 17.398 2.813 ( 0.000 2.314 -10.233) 10.491 2.964 ( 0.000 -3.686 -6.955) 7.871 3.214 ( 0.000 -1.403 17.957) 18.012 3.878 ( 0.000 -5.321 -13.685) 14.683 4.916 ( 0.000 2.891 -5.677) 6.371 4.947 ( 0.000 -3.591 -5.117) 6.252 5.175 ( 0.000 -0.522 -0.704) 0.876 5.293 ( 0.000 -1.467 -6.699) 6.858 5.480 ( 0.000 -3.085 3.505) 4.669 5.653 ( 0.000 -6.054 -4.311) 7.432 6.031 ( 0.000 1.026 2.856) 3.035 6.113 ( 0.000 3.349 -1.289) 3.588 6.244 ( 0.000 7.689 1.021) 7.756 6.349 ( 0.000 10.338 -4.257) 11.180 6.627 ( 0.000 -16.624 4.650) 17.262 6.815 ( 0.000 -16.447 -3.863) 16.894 7.549 ( 0.000 -3.293 0.758) 3.380 7.596 ( 0.000 -11.464 -1.697) 11.589 7.816 ( 0.000 5.378 5.348) 7.585 8.123 ( 0.000 2.829 -9.377) 9.795 8.201 ( 0.000 5.377 2.390) 5.884 8.318 ( 0.000 3.008 -3.732) 4.793 8.708 ( 0.000 6.213 3.588) 7.175 8.840 ( 0.000 6.354 -3.306) 7.162 9.431 ( 0.000 3.068 4.841) 5.732 9.574 ( 0.000 -2.816 -2.081) 3.502 9.837 ( 0.000 -16.152 8.697) 18.345 9.915 ( 0.000 -9.063 1.607) 9.204 ======================= Grid point 197 (66/112) ======================= q-point: ( 0.14 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 4.815 11.790 10.042) 16.219 1.267 ( 5.816 9.650 11.206) 15.891 1.500 ( 5.367 8.548 -4.866) 11.205 1.695 ( -1.010 0.723 -8.816) 8.903 2.116 ( -0.076 9.657 2.502) 9.977 2.244 ( 5.859 6.477 16.137) 18.348 2.287 ( -1.746 11.463 -2.539) 11.870 2.515 ( -6.453 9.623 7.933) 14.042 2.763 ( -7.251 6.585 0.469) 9.806 3.019 ( 7.554 -1.895 -8.810) 11.758 3.301 ( 6.323 -2.050 10.867) 12.739 3.850 ( -2.866 -4.584 -12.474) 13.595 4.885 ( -2.935 0.748 -3.768) 4.834 4.943 ( -0.735 -2.608 -4.870) 5.573 5.129 ( -2.767 1.123 -0.058) 2.987 5.290 ( -0.308 -2.928 -4.816) 5.644 5.492 ( 0.731 -4.129 0.459) 4.218 5.638 ( -1.608 -5.514 -4.299) 7.174 5.987 ( -3.447 2.634 1.940) 4.752 6.038 ( -6.093 5.273 -0.459) 8.070 6.312 ( 3.977 3.575 -1.118) 5.463 6.339 ( -0.599 8.812 -2.499) 9.179 6.621 ( -0.566 -16.803 4.537) 17.414 6.780 ( -3.119 -15.469 -2.304) 15.948 7.563 ( 1.041 -6.883 -0.130) 6.963 7.595 ( 0.195 -7.953 -1.229) 8.049 7.824 ( 0.671 5.636 3.482) 6.659 8.088 ( -3.352 3.702 -8.945) 10.245 8.247 ( 3.848 5.029 1.341) 6.473 8.339 ( 2.784 -0.113 -1.777) 3.304 8.745 ( 3.161 6.769 2.300) 7.817 8.853 ( 1.202 6.346 -2.942) 7.097 9.429 ( -0.209 2.418 5.231) 5.767 9.576 ( 0.189 -2.502 -1.570) 2.960 9.790 ( -4.066 -13.345 8.914) 16.555 9.899 ( -1.782 -8.786 0.944) 9.015 ======================= Grid point 198 (67/112) ======================= q-point: ( 0.29 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 11.648 7.146 7.644) 15.658 1.434 ( 9.950 5.588 9.827) 15.060 1.617 ( 5.548 2.731 -4.530) 7.665 1.733 ( 5.736 4.288 -4.001) 8.203 2.059 ( -4.317 6.864 2.444) 8.469 2.202 ( -6.484 8.791 2.614) 11.232 2.263 ( -6.864 6.292 4.293) 10.253 2.410 ( -8.800 2.624 0.910) 9.228 2.723 ( 9.235 13.073 12.801) 20.495 3.175 ( 6.159 0.317 -5.371) 8.178 3.415 ( 5.025 -2.115 2.359) 5.940 3.766 ( -5.395 -2.943 -9.721) 11.501 4.825 ( -2.313 -1.436 -0.109) 2.725 4.907 ( -2.777 -3.823 -1.920) 5.101 5.113 ( 1.288 0.567 -3.002) 3.315 5.286 ( -0.310 -2.897 -5.718) 6.418 5.490 ( -1.058 -4.322 -2.510) 5.108 5.589 ( -3.213 -4.095 -4.097) 6.624 5.900 ( -5.217 5.726 1.796) 7.952 5.930 ( -3.432 2.327 0.479) 4.174 6.323 ( -0.122 5.185 0.432) 5.204 6.370 ( 1.092 2.994 -1.995) 3.760 6.607 ( -0.667 -17.747 4.192) 18.247 6.710 ( -3.546 -14.836 0.047) 15.254 7.584 ( 1.378 -10.821 -0.977) 10.952 7.610 ( 1.004 -3.974 -1.655) 4.420 7.833 ( 0.201 6.379 -0.410) 6.395 7.999 ( -5.153 4.392 -8.321) 10.728 8.343 ( 5.566 1.381 1.877) 6.034 8.420 ( 4.452 -1.263 -0.397) 4.645 8.809 ( 2.931 7.186 0.509) 7.778 8.879 ( 1.073 6.495 -2.389) 7.003 9.428 ( 0.381 0.715 6.466) 6.517 9.572 ( -1.163 -2.071 2.432) 3.399 9.710 ( -2.875 -8.967 5.611) 10.962 9.844 ( -3.513 -6.974 -0.295) 7.814 ======================= Grid point 199 (68/112) ======================= q-point: ( 0.43 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 10.981 3.530 8.084) 14.085 1.627 ( 8.966 -0.308 7.090) 11.435 1.723 ( 4.935 -0.312 3.216) 5.898 1.854 ( 1.361 3.779 -2.015) 4.494 1.981 ( -1.961 11.979 2.537) 12.401 2.062 ( -2.747 5.148 2.581) 6.381 2.094 ( -9.069 4.315 -0.784) 10.074 2.184 ( -10.852 7.900 -1.827) 13.547 2.988 ( 13.657 8.103 9.509) 18.510 3.191 ( -5.433 2.942 3.516) 7.109 3.523 ( 6.176 -1.789 -5.827) 8.678 3.648 ( -6.244 -1.994 -7.649) 10.073 4.810 ( 0.805 -3.782 1.332) 4.089 4.848 ( -2.750 -4.709 0.624) 5.488 5.169 ( 4.043 -0.568 -6.927) 8.040 5.253 ( -3.488 -1.288 -8.811) 9.564 5.475 ( 0.562 -4.251 -1.563) 4.564 5.519 ( -3.401 -3.702 -2.720) 5.716 5.845 ( -0.131 3.580 2.192) 4.200 5.873 ( -2.399 3.371 0.672) 4.191 6.334 ( 1.238 4.038 1.490) 4.479 6.364 ( -1.382 3.785 0.281) 4.039 6.608 ( 1.009 -18.308 2.806) 18.549 6.647 ( -2.755 -16.551 1.361) 16.834 7.616 ( 1.378 -8.919 -1.385) 9.130 7.625 ( 0.381 -5.854 -1.755) 6.123 7.844 ( 1.363 6.348 -4.362) 7.822 7.901 ( -4.292 4.940 -7.008) 9.589 8.445 ( 3.994 -0.682 1.941) 4.493 8.479 ( 0.840 -1.227 1.015) 1.800 8.857 ( 1.989 7.083 -1.094) 7.437 8.885 ( -0.600 6.813 -2.049) 7.140 9.453 ( 2.247 -1.205 8.192) 8.579 9.516 ( -3.771 -2.404 8.497) 9.602 9.707 ( 2.102 -5.370 -0.720) 5.811 9.769 ( -3.781 -5.263 -1.257) 6.601 ======================= Grid point 203 (69/112) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.000 9.785 10.322) 14.223 1.431 ( 0.000 9.640 4.657) 10.706 1.645 ( 0.000 10.469 -0.212) 10.471 1.753 ( 0.000 3.103 -7.176) 7.818 2.202 ( 0.000 -0.429 5.195) 5.212 2.434 ( 0.000 0.275 -7.776) 7.781 2.436 ( 0.000 18.702 5.992) 19.639 2.762 ( 0.000 -0.315 9.067) 9.072 2.815 ( 0.000 -5.747 -4.887) 7.543 2.989 ( 0.000 9.036 -3.458) 9.675 3.320 ( 0.000 12.367 13.634) 18.407 3.791 ( 0.000 -3.056 -10.025) 10.480 4.877 ( 0.000 -3.090 -3.702) 4.822 4.968 ( 0.000 2.251 -8.979) 9.257 5.148 ( 0.000 -1.935 0.415) 1.979 5.237 ( 0.000 -3.524 -4.319) 5.575 5.467 ( 0.000 1.841 0.568) 1.927 5.556 ( 0.000 -3.720 -3.362) 5.014 6.045 ( 0.000 -0.140 4.819) 4.821 6.177 ( 0.000 3.542 -0.630) 3.597 6.293 ( 0.000 -10.511 3.521) 11.085 6.454 ( 0.000 7.406 1.132) 7.492 6.476 ( 0.000 -17.351 -4.930) 18.037 6.563 ( 0.000 10.418 -4.994) 11.553 7.381 ( 0.000 -10.034 2.293) 10.293 7.464 ( 0.000 -5.244 -1.190) 5.377 7.870 ( 0.000 0.658 3.953) 4.007 8.064 ( 0.000 -5.996 -2.260) 6.408 8.310 ( 0.000 5.096 0.859) 5.168 8.422 ( 0.000 5.070 -7.037) 8.673 8.833 ( 0.000 6.078 4.718) 7.694 8.950 ( 0.000 4.557 -1.403) 4.768 9.476 ( 0.000 0.922 0.263) 0.959 9.503 ( 0.000 -4.178 -0.975) 4.290 9.551 ( 0.000 -12.056 9.456) 15.322 9.729 ( 0.000 -9.280 -1.197) 9.357 ======================= Grid point 204 (70/112) ======================= q-point: ( 0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 2.120 9.027 8.108) 12.317 1.445 ( 2.367 8.121 6.894) 10.912 1.656 ( -0.566 6.336 -4.190) 7.617 1.747 ( 1.852 4.787 -3.500) 6.213 2.190 ( -1.493 0.951 2.999) 3.482 2.347 ( -5.142 -0.938 -2.628) 5.851 2.493 ( -1.689 10.409 7.568) 12.980 2.661 ( -1.282 6.192 -0.772) 6.370 2.884 ( -1.468 0.270 3.910) 4.185 3.048 ( 8.985 6.983 -5.397) 12.595 3.362 ( 3.405 9.161 10.683) 14.479 3.777 ( -1.458 -2.349 -9.168) 9.576 4.854 ( -2.477 -2.361 -3.401) 4.824 4.947 ( -2.085 1.809 -7.956) 8.421 5.119 ( -2.361 -1.827 0.714) 3.069 5.243 ( 0.303 -2.277 -4.773) 5.297 5.424 ( -2.902 -1.431 1.409) 3.529 5.548 ( -0.987 -3.760 -3.620) 5.312 6.016 ( -2.103 0.532 3.926) 4.486 6.147 ( -4.402 4.290 -1.625) 6.358 6.283 ( -0.553 -10.591 2.324) 10.857 6.427 ( -4.424 -4.561 -3.253) 7.138 6.471 ( -0.119 -2.151 0.406) 2.192 6.546 ( -0.005 5.286 -2.197) 5.725 7.364 ( -0.427 -9.566 2.493) 9.895 7.492 ( 1.632 -5.475 -3.073) 6.487 7.878 ( 0.978 0.218 3.766) 3.897 8.073 ( 0.386 -3.886 -2.956) 4.898 8.341 ( 2.791 3.750 0.394) 4.691 8.391 ( -2.214 4.668 -4.384) 6.776 8.865 ( 2.638 4.877 3.546) 6.581 8.953 ( 0.407 3.551 -0.649) 3.633 9.463 ( -1.177 0.644 0.792) 1.558 9.514 ( 0.743 -3.665 0.831) 3.831 9.542 ( -0.635 -10.692 6.878) 12.729 9.726 ( -0.350 -8.344 -1.596) 8.502 ======================= Grid point 205 (71/112) ======================= q-point: ( 0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 6.553 5.534 6.341) 10.666 1.523 ( 4.423 3.145 7.586) 9.327 1.631 ( 0.067 0.593 -1.686) 1.789 1.846 ( 6.087 4.613 -4.151) 8.693 2.150 ( -1.584 3.568 1.583) 4.213 2.225 ( -6.609 -3.218 -0.037) 7.351 2.357 ( -10.061 4.008 6.931) 12.858 2.593 ( -8.046 9.394 -4.363) 13.116 2.961 ( 9.814 10.485 6.962) 15.960 3.234 ( 7.952 5.090 -4.007) 10.257 3.429 ( 3.169 4.579 5.213) 7.628 3.728 ( -3.677 -0.719 -7.217) 8.132 4.789 ( -3.224 -1.657 -1.424) 3.895 4.884 ( -4.233 1.308 -3.471) 5.628 5.088 ( -0.113 -2.742 -2.057) 3.429 5.241 ( -0.650 -1.993 -6.618) 6.942 5.385 ( -0.914 -4.467 0.849) 4.638 5.526 ( -1.074 -3.068 -4.162) 5.281 5.963 ( -4.012 0.875 1.999) 4.567 6.005 ( -7.962 3.705 0.099) 8.782 6.268 ( -0.756 -12.726 2.551) 13.001 6.356 ( -1.117 -6.254 -2.222) 6.731 6.453 ( -1.748 0.740 2.537) 3.168 6.540 ( -1.451 3.304 -1.400) 3.871 7.388 ( 2.726 -8.242 0.882) 8.726 7.509 ( 0.041 -5.780 -4.328) 7.221 7.905 ( 1.513 0.966 2.167) 2.814 8.056 ( -2.403 0.611 -3.850) 4.579 8.376 ( 1.186 1.694 -0.478) 2.122 8.402 ( 2.874 0.298 0.144) 2.893 8.916 ( 2.299 3.139 2.247) 4.493 8.966 ( 0.719 1.963 0.581) 2.169 9.436 ( -1.364 -0.024 2.467) 2.819 9.495 ( -2.257 -6.430 8.607) 10.978 9.563 ( 2.327 -4.278 -2.693) 5.565 9.710 ( -1.394 -6.265 -2.468) 6.876 ======================= Grid point 206 (72/112) ======================= q-point: ( 0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 2.596 -2.593 7.440) 8.295 1.602 ( 3.194 -2.144 9.682) 10.419 1.714 ( 9.492 -0.617 -0.263) 9.516 1.890 ( -3.995 -1.445 -2.600) 4.981 2.113 ( -3.687 2.070 0.942) 4.332 2.139 ( -6.425 4.037 3.505) 8.359 2.211 ( 5.851 8.990 -1.009) 10.774 2.398 ( -10.616 8.924 -4.879) 14.702 3.172 ( 9.740 10.095 5.530) 15.079 3.300 ( -2.181 7.842 2.802) 8.608 3.513 ( 5.742 1.148 -3.060) 6.607 3.632 ( -5.737 0.552 -5.421) 7.913 4.756 ( 0.304 -1.411 0.558) 1.547 4.799 ( -3.684 -0.203 0.338) 3.705 5.121 ( 3.290 -3.804 -6.626) 8.318 5.199 ( -3.711 -4.062 -8.728) 10.317 5.401 ( 2.827 -2.545 0.228) 3.811 5.480 ( -4.005 -1.309 -3.518) 5.489 5.876 ( -1.489 -0.811 2.303) 2.860 5.906 ( -3.432 -0.245 0.733) 3.518 6.283 ( 2.240 -11.736 4.233) 12.676 6.337 ( -2.292 -9.558 3.535) 10.445 6.436 ( 1.245 3.197 -1.618) 3.793 6.489 ( -3.234 4.009 -1.841) 5.470 7.452 ( 3.135 -6.697 -1.378) 7.522 7.497 ( -1.313 -6.050 -3.319) 7.024 7.937 ( 1.971 2.597 -0.519) 3.302 7.992 ( -3.407 3.057 -2.829) 5.381 8.419 ( 2.252 -1.585 0.981) 2.923 8.439 ( 0.509 -2.137 0.760) 2.325 8.954 ( 1.482 2.092 1.323) 2.885 8.973 ( -0.279 1.532 0.951) 1.824 9.422 ( 0.239 -1.643 5.085) 5.349 9.448 ( -2.182 -4.030 7.398) 8.702 9.616 ( 2.887 -3.496 -3.466) 5.707 9.671 ( -2.475 -4.359 -3.245) 5.971 ======================= Grid point 210 (73/112) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 0.000 4.949 6.701) 8.331 1.585 ( 0.000 5.823 0.493) 5.844 1.829 ( 0.000 7.623 1.843) 7.842 1.833 ( 0.000 4.736 -3.672) 5.993 2.200 ( 0.000 0.283 5.467) 5.474 2.384 ( 0.000 -3.766 -5.304) 6.505 2.663 ( 0.000 -8.502 1.352) 8.609 2.673 ( 0.000 -6.550 9.633) 11.649 2.783 ( 0.000 15.882 -2.717) 16.113 3.169 ( 0.000 7.037 -9.150) 11.543 3.593 ( 0.000 12.903 8.181) 15.278 3.770 ( 0.000 0.975 -2.643) 2.817 4.839 ( 0.000 -0.577 -2.586) 2.650 4.993 ( 0.000 -0.031 -9.697) 9.697 5.118 ( 0.000 -0.725 0.420) 0.838 5.185 ( 0.000 -1.358 -4.438) 4.641 5.505 ( 0.000 -1.349 -0.117) 1.354 5.535 ( 0.000 4.452 -1.899) 4.840 5.950 ( 0.000 -9.494 2.750) 9.884 6.139 ( 0.000 -13.609 -6.246) 14.974 6.182 ( 0.000 1.001 6.904) 6.976 6.276 ( 0.000 3.735 3.179) 4.905 6.635 ( 0.000 8.956 1.037) 9.015 6.734 ( 0.000 6.153 -1.895) 6.438 7.215 ( 0.000 -6.054 0.596) 6.083 7.347 ( 0.000 -6.249 -3.098) 6.975 7.857 ( 0.000 -1.788 1.938) 2.637 7.932 ( 0.000 -6.963 0.993) 7.033 8.391 ( 0.000 3.068 0.405) 3.094 8.489 ( 0.000 1.684 -5.772) 6.013 8.933 ( 0.000 3.901 5.260) 6.549 9.015 ( 0.000 1.977 0.647) 2.080 9.348 ( 0.000 -7.066 5.813) 9.150 9.424 ( 0.000 -3.261 -1.989) 3.819 9.492 ( 0.000 -0.505 -1.601) 1.679 9.560 ( 0.000 -7.778 -1.936) 8.015 ======================= Grid point 211 (74/112) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 0.645 4.051 6.266) 7.489 1.585 ( -0.115 5.843 1.406) 6.011 1.758 ( -5.522 4.606 -2.730) 7.691 1.842 ( 0.743 3.122 -0.791) 3.305 2.206 ( 0.293 0.948 3.176) 3.327 2.305 ( -6.053 -1.685 -2.241) 6.671 2.530 ( -6.894 -3.893 7.484) 10.895 2.747 ( 0.381 -4.644 -1.532) 4.905 2.921 ( 11.004 10.567 0.805) 15.278 3.207 ( 4.606 6.922 -7.969) 11.517 3.592 ( -0.232 11.664 7.507) 13.872 3.767 ( -0.473 1.288 -2.803) 3.121 4.831 ( -1.102 0.324 -2.554) 2.800 4.973 ( -1.916 0.411 -8.930) 9.142 5.094 ( -1.945 -0.371 0.904) 2.176 5.189 ( -0.015 -2.216 -4.917) 5.393 5.449 ( -4.638 2.148 0.686) 5.157 5.493 ( -3.239 -0.589 -1.158) 3.490 5.946 ( 0.176 -8.504 2.915) 8.992 6.121 ( -5.349 -0.423 6.244) 8.233 6.148 ( 0.481 -13.314 -6.213) 14.700 6.266 ( -3.521 2.607 0.615) 4.424 6.597 ( -3.812 7.486 1.779) 8.587 6.693 ( -2.339 6.384 -0.589) 6.824 7.222 ( 1.399 -4.162 0.450) 4.414 7.372 ( 1.780 -6.384 -4.817) 8.194 7.847 ( 0.328 -3.019 3.667) 4.761 7.974 ( 2.771 -5.542 -0.211) 6.200 8.406 ( 1.045 2.816 0.292) 3.018 8.472 ( -1.487 3.046 -4.183) 5.384 8.923 ( -0.735 0.896 5.321) 5.446 8.989 ( -2.133 0.086 1.575) 2.653 9.365 ( 1.367 -5.474 4.809) 7.414 9.442 ( 1.376 -2.772 -2.468) 3.958 9.482 ( -0.578 -0.378 -1.002) 1.216 9.579 ( 1.547 -6.547 -2.462) 7.163 ======================= Grid point 212 (75/112) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 1.123 1.096 6.520) 6.706 1.580 ( -0.634 3.112 2.206) 3.867 1.658 ( -2.990 1.785 -0.445) 3.511 1.862 ( 0.090 -3.228 -4.934) 5.897 2.194 ( -1.587 1.089 1.137) 2.236 2.222 ( -0.944 3.254 -0.246) 3.397 2.389 ( -6.912 -0.056 6.875) 9.749 2.672 ( -7.151 -1.414 -5.136) 8.917 3.157 ( 11.986 9.879 2.090) 15.672 3.346 ( 8.257 5.620 -5.279) 11.297 3.580 ( -1.051 9.084 5.698) 10.775 3.741 ( -2.428 1.958 -3.020) 4.342 4.786 ( -2.775 1.602 -0.880) 3.323 4.924 ( -3.477 1.998 -6.812) 7.904 5.051 ( -1.581 -0.354 0.915) 1.861 5.169 ( -2.185 -4.220 -5.004) 6.900 5.369 ( -2.357 2.061 1.041) 3.300 5.456 ( -0.360 -3.858 -1.779) 4.263 5.930 ( -4.851 -6.917 3.204) 9.036 5.985 ( -7.614 -3.250 2.800) 8.739 6.086 ( -3.282 -7.032 2.762) 8.237 6.233 ( 1.680 -1.701 -7.419) 7.794 6.501 ( -4.945 2.796 2.975) 6.412 6.653 ( -2.850 5.328 -2.515) 6.545 7.285 ( 4.697 -1.870 0.570) 5.088 7.405 ( 1.482 -4.037 -4.638) 6.325 7.877 ( 2.304 -3.464 3.953) 5.738 8.009 ( 0.320 -4.967 -0.661) 5.021 8.413 ( -0.306 2.783 -0.108) 2.802 8.447 ( -0.778 3.367 -1.241) 3.671 8.916 ( 0.101 -3.178 5.079) 5.992 8.951 ( -1.317 -3.186 3.286) 4.763 9.387 ( 0.678 -2.798 3.090) 4.224 9.436 ( -1.545 -0.185 -0.915) 1.805 9.508 ( 2.677 -1.924 -2.206) 3.967 9.604 ( 0.611 -4.602 -3.262) 5.674 ======================= Grid point 213 (76/112) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 0.241 -2.015 6.347) 6.664 1.561 ( -1.276 -1.386 6.506) 6.773 1.684 ( 5.343 -2.305 -1.314) 5.966 1.808 ( -5.471 -5.938 -3.189) 8.681 2.179 ( 0.083 3.805 0.843) 3.898 2.206 ( -2.295 3.450 0.518) 4.176 2.343 ( 4.672 4.153 -0.596) 6.279 2.500 ( -9.330 1.560 -5.664) 11.026 3.370 ( 8.823 9.573 2.840) 13.325 3.471 ( 0.951 8.419 0.491) 8.487 3.568 ( 2.313 4.183 -0.167) 4.783 3.666 ( -5.080 2.545 -3.044) 6.446 4.763 ( 1.042 1.999 0.668) 2.351 4.829 ( -5.076 2.784 -0.977) 5.871 5.058 ( 1.958 -1.924 -3.367) 4.344 5.112 ( -3.128 -3.996 -4.550) 6.816 5.368 ( 2.218 -1.080 -0.011) 2.467 5.434 ( -2.968 -3.376 -1.939) 4.896 5.810 ( -2.413 -5.841 2.617) 6.840 5.852 ( -5.274 -5.350 1.036) 7.583 6.126 ( 4.761 -3.504 3.425) 6.832 6.224 ( -3.828 -1.076 -0.377) 3.994 6.467 ( 2.718 -0.841 -2.830) 4.013 6.564 ( -5.626 1.833 -4.968) 7.727 7.380 ( 3.985 -0.216 0.095) 3.992 7.422 ( -0.241 -0.769 -1.869) 2.035 7.927 ( 2.704 -3.807 2.366) 5.234 7.983 ( -2.584 -4.307 0.400) 5.039 8.415 ( 0.653 2.018 0.168) 2.128 8.432 ( -0.900 1.849 -0.217) 2.068 8.924 ( 0.581 -4.976 4.645) 6.832 8.935 ( -0.551 -5.029 4.243) 6.603 9.395 ( 0.298 -0.588 1.847) 1.961 9.408 ( -1.102 0.353 0.775) 1.392 9.561 ( 2.449 -2.401 -3.314) 4.769 9.598 ( -1.159 -3.221 -3.631) 4.990 ======================= Grid point 217 (77/112) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 0.000 3.192 2.770) 4.226 1.655 ( 0.000 1.188 -1.354) 1.801 1.923 ( 0.000 3.758 -1.564) 4.070 1.935 ( 0.000 3.229 1.643) 3.623 2.212 ( 0.000 1.014 4.102) 4.226 2.314 ( 0.000 -3.345 -1.346) 3.606 2.516 ( 0.000 -5.406 4.988) 7.356 2.547 ( 0.000 -5.587 8.778) 10.405 3.048 ( 0.000 10.664 -6.775) 12.635 3.243 ( 0.000 0.624 -11.368) 11.385 3.783 ( 0.000 6.005 4.303) 7.387 3.812 ( 0.000 2.435 1.916) 3.098 4.857 ( 0.000 2.344 -3.198) 3.964 4.973 ( 0.000 -1.820 -7.489) 7.707 5.123 ( 0.000 1.072 0.541) 1.201 5.167 ( 0.000 -0.964 -4.095) 4.207 5.514 ( 0.000 2.517 2.109) 3.284 5.623 ( 0.000 3.873 -3.201) 5.025 5.769 ( 0.000 -7.537 0.401) 7.547 5.903 ( 0.000 -9.590 -5.008) 10.819 6.250 ( 0.000 4.829 9.969) 11.077 6.354 ( 0.000 2.655 5.849) 6.423 6.768 ( 0.000 3.638 1.744) 4.034 6.780 ( 0.000 -0.668 3.645) 3.706 7.172 ( 0.000 1.289 -6.308) 6.438 7.242 ( 0.000 -3.679 -5.647) 6.740 7.807 ( 0.000 -2.959 1.351) 3.253 7.810 ( 0.000 -4.790 2.851) 5.574 8.434 ( 0.000 1.561 -0.078) 1.563 8.493 ( 0.000 -1.052 -3.443) 3.600 8.988 ( 0.000 1.929 4.702) 5.082 9.032 ( 0.000 -0.036 2.002) 2.002 9.271 ( 0.000 -0.850 3.234) 3.344 9.383 ( 0.000 -2.068 -3.281) 3.879 9.429 ( 0.000 -4.194 -1.416) 4.427 9.468 ( 0.000 -1.795 -3.753) 4.160 ======================= Grid point 218 (78/112) ======================= q-point: ( 0.14 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -0.481 3.047 2.617) 4.045 1.662 ( 0.167 1.539 -1.458) 2.126 1.831 ( -7.690 2.399 -1.248) 8.152 1.856 ( -5.952 -0.672 0.279) 5.996 2.235 ( 0.593 1.796 2.720) 3.313 2.291 ( -1.092 -0.211 -0.006) 1.112 2.454 ( -3.613 -2.234 7.577) 8.686 2.606 ( 1.928 -7.605 1.994) 8.095 3.136 ( 8.187 9.296 -4.730) 13.259 3.290 ( 4.945 1.472 -9.338) 10.669 3.770 ( -1.185 5.979 3.921) 7.248 3.811 ( -0.275 2.430 1.274) 2.757 4.865 ( 0.445 2.925 -2.957) 4.183 4.970 ( -0.642 -0.719 -6.557) 6.628 5.095 ( -2.327 0.535 0.797) 2.518 5.156 ( -1.283 -1.951 -4.127) 4.742 5.472 ( -3.589 2.573 1.869) 4.795 5.552 ( -6.192 3.852 -2.060) 7.578 5.779 ( 0.909 -6.946 0.965) 7.071 5.909 ( 0.249 -10.272 -4.379) 11.169 6.157 ( -7.505 3.240 8.848) 12.046 6.292 ( -6.705 -0.918 4.440) 8.094 6.715 ( -4.260 4.326 1.036) 6.159 6.784 ( -1.496 2.759 0.760) 3.229 7.202 ( 2.977 1.181 -4.737) 5.718 7.263 ( 3.129 -3.905 -5.295) 7.285 7.783 ( 0.066 -2.541 4.010) 4.748 7.866 ( 2.533 -5.296 0.713) 5.914 8.452 ( 1.469 1.882 0.246) 2.400 8.502 ( 0.795 0.024 -2.631) 2.749 8.920 ( -5.296 -0.276 5.767) 7.835 8.968 ( -5.338 -1.797 2.912) 6.341 9.317 ( 3.434 0.181 1.502) 3.753 9.406 ( 1.881 -1.341 -3.815) 4.460 9.466 ( 0.745 -1.910 -2.594) 3.306 9.471 ( 2.516 -3.248 -1.959) 4.551 ======================= Grid point 219 (79/112) ======================= q-point: ( 0.29 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -1.670 2.148 3.130) 4.147 1.632 ( -3.445 2.103 0.623) 4.084 1.682 ( -5.895 0.290 -0.784) 5.954 1.758 ( -3.785 -6.097 -3.200) 7.857 2.229 ( 0.097 2.224 2.050) 3.026 2.290 ( 0.521 2.600 -0.815) 2.774 2.384 ( -3.053 0.626 4.857) 5.771 2.584 ( -3.887 -6.242 -3.422) 8.111 3.333 ( 10.690 7.322 -1.432) 13.036 3.429 ( 8.278 2.352 -5.259) 10.086 3.736 ( -2.308 6.052 2.976) 7.129 3.789 ( -2.183 2.322 -0.040) 3.187 4.847 ( -2.208 4.209 -0.586) 4.789 4.958 ( -0.512 1.556 -5.350) 5.595 5.033 ( -3.528 -1.925 1.092) 4.165 5.120 ( -2.450 -1.802 -3.293) 4.483 5.409 ( -2.407 0.562 1.223) 2.758 5.436 ( -4.095 4.280 -0.872) 5.987 5.762 ( -4.501 -8.169 3.367) 9.916 5.846 ( -7.433 -9.392 1.135) 12.031 6.050 ( -0.467 2.214 3.759) 4.387 6.202 ( 0.738 -3.018 -3.681) 4.817 6.568 ( -9.573 4.262 0.239) 10.482 6.709 ( -6.651 -0.088 -3.955) 7.738 7.299 ( 6.860 2.547 -0.967) 7.381 7.372 ( 6.639 0.408 -3.273) 7.413 7.795 ( 0.620 -3.790 4.216) 5.703 7.888 ( -0.540 -6.558 0.355) 6.590 8.480 ( 1.137 3.534 0.873) 3.813 8.513 ( 0.085 2.869 -0.631) 2.939 8.826 ( -3.484 -4.465 6.190) 8.390 8.864 ( -4.409 -4.891 4.107) 7.761 9.378 ( 2.489 1.251 -0.484) 2.827 9.434 ( 0.469 -0.221 -3.557) 3.594 9.481 ( 1.535 -0.800 -1.882) 2.557 9.524 ( 1.782 -3.479 -2.529) 4.656 ======================= Grid point 220 (80/112) ======================= q-point: ( 0.43 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.600 0.847 3.646) 3.790 1.554 ( -3.192 0.626 2.811) 4.299 1.631 ( 0.605 -2.787 -1.079) 3.049 1.683 ( -3.797 -6.209 -2.357) 7.650 2.249 ( 1.760 3.556 0.374) 3.985 2.289 ( -1.653 4.667 -1.592) 5.201 2.375 ( 3.296 -0.715 -0.500) 3.409 2.478 ( -6.069 -3.241 -4.530) 8.238 3.531 ( 8.605 6.289 0.578) 10.674 3.588 ( 6.909 3.199 -2.249) 7.939 3.671 ( -4.296 5.372 1.587) 7.059 3.718 ( -4.945 2.361 -1.150) 5.599 4.828 ( 1.219 4.353 0.805) 4.592 4.895 ( -4.747 3.891 -1.568) 6.335 5.017 ( 1.214 -3.684 0.305) 3.891 5.059 ( -3.020 -1.874 -0.850) 3.654 5.371 ( -0.526 1.351 -0.278) 1.476 5.393 ( -1.901 1.974 -0.291) 2.756 5.658 ( -1.869 -8.872 2.462) 9.395 5.708 ( -5.507 -8.813 0.971) 10.437 6.132 ( 7.213 3.424 0.976) 8.044 6.259 ( -0.818 2.730 -5.192) 5.922 6.411 ( -1.265 -3.324 -0.893) 3.667 6.540 ( -9.352 -3.970 -6.058) 11.829 7.437 ( 5.727 5.519 0.762) 7.990 7.475 ( 2.427 5.513 -0.689) 6.063 7.804 ( 0.892 -7.738 2.568) 8.202 7.848 ( -2.979 -8.331 0.852) 8.888 8.495 ( 0.532 5.505 1.443) 5.716 8.506 ( -0.606 5.283 1.131) 5.437 8.789 ( -0.410 -7.687 5.331) 9.363 8.803 ( -1.793 -7.560 4.674) 9.067 9.415 ( 1.268 2.100 -1.176) 2.721 9.432 ( -0.505 1.790 -1.808) 2.594 9.515 ( 1.600 -2.264 -2.889) 4.004 9.537 ( -0.366 -3.046 -3.088) 4.353 ======================= Grid point 224 (81/112) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 0.000 -2.297 -0.134) 2.301 1.639 ( 0.000 2.297 -0.134) 2.301 1.964 ( 0.000 -0.271 0.050) 0.276 1.964 ( 0.000 0.271 0.050) 0.276 2.249 ( 0.000 -2.899 1.307) 3.180 2.249 ( 0.000 2.899 1.307) 3.180 2.475 ( 0.000 -1.198 7.907) 7.997 2.475 ( 0.000 1.198 7.907) 7.997 3.201 ( 0.000 -4.864 -9.700) 10.851 3.201 ( 0.000 4.864 -9.700) 10.851 3.839 ( 0.000 -0.201 2.743) 2.751 3.839 ( 0.000 0.201 2.743) 2.751 4.919 ( 0.000 -3.443 -5.444) 6.441 4.919 ( 0.000 3.443 -5.444) 6.441 5.147 ( 0.000 -1.079 -0.414) 1.156 5.147 ( 0.000 1.079 -0.414) 1.156 5.596 ( 0.000 -5.238 1.029) 5.338 5.596 ( 0.000 5.238 1.029) 5.338 5.757 ( 0.000 -5.338 -4.543) 7.010 5.757 ( 0.000 5.338 -4.543) 7.010 6.344 ( 0.000 -3.661 9.910) 10.564 6.344 ( 0.000 3.661 9.910) 10.564 6.780 ( 0.000 -1.050 2.776) 2.968 6.780 ( 0.000 1.050 2.776) 2.968 7.205 ( 0.000 -1.133 -7.841) 7.922 7.205 ( 0.000 1.133 -7.841) 7.922 7.765 ( 0.000 -0.431 2.614) 2.650 7.765 ( 0.000 0.431 2.614) 2.650 8.464 ( 0.000 -1.569 -1.385) 2.093 8.464 ( 0.000 1.569 -1.385) 2.093 9.019 ( 0.000 -1.195 3.307) 3.516 9.019 ( 0.000 1.195 3.307) 3.516 9.303 ( 0.000 -3.758 0.645) 3.813 9.303 ( 0.000 3.758 0.645) 3.813 9.429 ( 0.000 -1.812 -4.184) 4.560 9.429 ( 0.000 1.812 -4.184) 4.560 ======================= Grid point 226 (82/112) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -0.040 -2.878 -0.689) 2.960 1.642 ( -0.040 2.878 -0.689) 2.960 1.851 ( -8.892 -0.317 0.145) 8.899 1.851 ( -8.892 0.317 0.145) 8.899 2.271 ( 0.739 -1.806 1.966) 2.770 2.271 ( 0.739 1.806 1.966) 2.770 2.479 ( 0.078 -4.572 4.695) 6.553 2.479 ( 0.078 4.572 4.695) 6.553 3.267 ( 6.390 -3.871 -7.637) 10.684 3.267 ( 6.390 3.871 -7.637) 10.684 3.833 ( -0.668 -0.752 2.266) 2.479 3.833 ( -0.668 0.752 2.266) 2.479 4.932 ( 0.942 -3.172 -4.876) 5.893 4.932 ( 0.942 3.172 -4.876) 5.893 5.117 ( -2.872 -1.603 -0.202) 3.295 5.117 ( -2.872 1.603 -0.202) 3.295 5.553 ( -4.055 -4.292 0.345) 5.915 5.553 ( -4.055 4.292 0.345) 5.915 5.752 ( -0.416 -5.020 -2.807) 5.767 5.752 ( -0.416 5.020 -2.807) 5.767 6.235 ( -8.777 -4.136 8.595) 12.962 6.235 ( -8.777 4.136 8.595) 12.962 6.784 ( -1.961 -2.510 -0.214) 3.193 6.784 ( -1.961 2.510 -0.214) 3.193 7.225 ( 3.435 -0.900 -5.457) 6.510 7.225 ( 3.435 0.900 -5.457) 6.510 7.781 ( 1.094 -2.588 2.523) 3.776 7.781 ( 1.094 2.588 2.523) 3.776 8.484 ( 1.954 -1.477 -0.788) 2.573 8.484 ( 1.954 1.477 -0.788) 2.573 8.932 ( -6.953 -1.487 4.386) 8.354 8.932 ( -6.953 1.487 4.386) 8.354 9.354 ( 3.555 -3.126 -1.378) 4.931 9.354 ( 3.555 3.126 -1.378) 4.931 9.446 ( 1.595 -0.801 -2.988) 3.480 9.446 ( 1.595 0.801 -2.988) 3.480 ======================= Grid point 228 (83/112) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -1.923 -4.072 -0.840) 4.581 1.624 ( -1.923 4.072 -0.840) 4.581 1.681 ( -7.303 -1.172 0.149) 7.398 1.681 ( -7.303 1.172 0.149) 7.398 2.280 ( 0.880 -2.560 2.048) 3.395 2.280 ( 0.880 2.560 2.048) 3.395 2.458 ( -2.374 -5.956 -0.830) 6.465 2.458 ( -2.374 5.956 -0.830) 6.465 3.430 ( 9.255 -2.368 -3.786) 10.276 3.430 ( 9.255 2.368 -3.786) 10.276 3.807 ( -2.196 -1.094 1.214) 2.737 3.807 ( -2.196 1.094 1.214) 2.737 4.934 ( -1.045 -3.945 -1.065) 4.218 4.934 ( -1.045 3.945 -1.065) 4.218 5.054 ( -2.924 -3.904 -2.108) 5.313 5.054 ( -2.924 3.904 -2.108) 5.313 5.472 ( -3.160 -2.971 0.428) 4.358 5.472 ( -3.160 2.971 0.428) 4.358 5.693 ( -6.748 -3.865 1.957) 8.019 5.693 ( -6.748 3.865 1.957) 8.019 6.121 ( 0.114 -4.480 1.617) 4.765 6.121 ( 0.114 4.480 1.617) 4.765 6.659 ( -9.817 -4.338 -3.634) 11.331 6.659 ( -9.817 4.338 -3.634) 11.331 7.360 ( 9.249 -2.600 -1.637) 9.746 7.360 ( 9.249 2.600 -1.637) 9.746 7.782 ( -1.548 -3.114 2.065) 4.045 7.782 ( -1.548 3.114 2.065) 4.045 8.534 ( 2.876 -1.272 0.754) 3.234 8.534 ( 2.876 1.272 0.754) 3.234 8.791 ( -6.671 -1.524 5.043) 8.500 8.791 ( -6.671 1.524 5.043) 8.500 9.415 ( 2.549 -1.900 -3.140) 4.468 9.415 ( 2.549 1.900 -3.140) 4.468 9.478 ( 1.207 -0.809 -1.768) 2.288 9.478 ( 1.207 0.809 -1.768) 2.288 ======================= Grid point 230 (84/112) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -1.879 -3.313 0.315) 3.822 1.577 ( -1.879 3.313 0.315) 3.822 1.583 ( -2.427 -1.296 0.184) 2.758 1.583 ( -2.427 1.296 0.184) 2.758 2.321 ( 3.153 -3.240 -0.680) 4.572 2.321 ( 3.153 3.240 -0.680) 4.572 2.393 ( -3.815 -4.721 -2.595) 6.601 2.393 ( -3.815 4.721 -2.595) 6.601 3.607 ( 8.026 -1.357 -1.176) 8.224 3.607 ( 8.026 1.357 -1.176) 8.224 3.737 ( -4.990 -0.996 0.170) 5.091 3.737 ( -4.990 0.996 0.170) 5.091 4.924 ( 1.226 -5.060 1.356) 5.380 4.924 ( 1.226 5.060 1.356) 5.380 4.986 ( -4.105 -4.882 -0.989) 6.454 4.986 ( -4.105 4.882 -0.989) 6.454 5.454 ( 1.731 -4.422 0.602) 4.786 5.454 ( 1.731 4.422 0.602) 4.786 5.540 ( -6.707 -4.975 1.118) 8.426 5.540 ( -6.707 4.975 1.118) 8.426 6.227 ( 8.981 -5.191 -2.432) 10.654 6.227 ( 8.981 5.191 -2.432) 10.654 6.438 ( -11.548 -5.285 -3.713) 13.231 6.438 ( -11.548 5.285 -3.713) 13.231 7.551 ( 9.273 -2.655 0.217) 9.648 7.551 ( 9.273 2.655 0.217) 9.648 7.707 ( -6.025 -2.692 1.296) 6.725 7.707 ( -6.025 2.692 1.296) 6.725 8.597 ( 3.495 -1.179 2.661) 4.548 8.597 ( 3.495 1.179 2.661) 4.548 8.677 ( -4.788 -1.393 4.296) 6.582 8.677 ( -4.788 1.393 4.296) 6.582 9.459 ( 1.849 -1.208 -2.861) 3.614 9.459 ( 1.849 1.208 -2.861) 3.614 9.484 ( -0.605 -1.246 -2.128) 2.539 9.484 ( -0.605 1.246 -2.128) 2.539 ======================= Grid point 273 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 0.000 0.000 -13.510) 13.510 1.013 ( 0.000 0.000 13.510) 13.510 1.347 ( 0.000 0.000 -21.593) 21.593 1.347 ( 0.000 0.000 21.593) 21.593 1.856 ( 0.000 0.000 -1.025) 1.025 1.856 ( 0.000 0.000 1.025) 1.025 2.436 ( 0.000 0.000 -27.163) 27.163 2.436 ( 0.000 0.000 27.163) 27.163 2.684 ( 0.000 0.000 -16.815) 16.815 2.684 ( 0.000 0.000 16.815) 16.815 3.722 ( 0.000 0.000 -17.399) 17.399 3.722 ( 0.000 0.000 17.399) 17.399 4.913 ( 0.000 0.000 -6.238) 6.238 4.913 ( 0.000 0.000 6.238) 6.238 5.156 ( 0.000 0.000 -1.992) 1.992 5.156 ( 0.000 0.000 1.992) 1.992 5.735 ( 0.000 0.000 -6.344) 6.344 5.735 ( 0.000 0.000 6.344) 6.344 5.978 ( 0.000 0.000 -0.896) 0.896 5.978 ( 0.000 0.000 0.896) 0.896 6.133 ( 0.000 0.000 -2.204) 2.204 6.133 ( 0.000 0.000 2.204) 2.204 7.350 ( 0.000 0.000 -2.706) 2.706 7.350 ( 0.000 0.000 2.706) 2.706 7.457 ( 0.000 0.000 -5.575) 5.575 7.457 ( 0.000 0.000 5.575) 5.575 7.759 ( 0.000 0.000 -8.563) 8.563 7.759 ( 0.000 0.000 8.563) 8.563 8.233 ( 0.000 0.000 -8.021) 8.021 8.233 ( 0.000 0.000 8.021) 8.021 8.597 ( 0.000 0.000 -1.698) 1.698 8.597 ( 0.000 0.000 1.698) 1.698 9.517 ( 0.000 0.000 -7.271) 7.271 9.517 ( 0.000 0.000 7.271) 7.271 10.234 ( 0.000 0.000 -5.350) 5.350 10.234 ( 0.000 0.000 5.350) 5.350 ======================= Grid point 275 (86/112) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 7.840 0.000 -11.468) 13.892 1.097 ( 7.840 0.000 11.468) 13.892 1.374 ( 3.530 0.000 -18.636) 18.968 1.374 ( 3.530 0.000 18.636) 18.968 1.839 ( -1.737 0.000 -1.125) 2.070 1.839 ( -1.737 0.000 1.125) 2.070 2.519 ( 3.226 0.000 -17.713) 18.004 2.519 ( 3.226 0.000 17.713) 18.004 2.660 ( 1.714 0.000 -22.753) 22.817 2.660 ( 1.714 0.000 22.753) 22.817 3.709 ( -1.531 0.000 -14.692) 14.772 3.709 ( -1.531 0.000 14.692) 14.772 4.932 ( 1.807 0.000 -5.857) 6.129 4.932 ( 1.807 0.000 5.857) 6.129 5.136 ( -1.519 0.000 -6.285) 6.465 5.136 ( -1.519 0.000 6.285) 6.465 5.713 ( -2.100 0.000 -5.808) 6.176 5.713 ( -2.100 0.000 5.808) 6.176 5.922 ( -4.774 0.000 -3.013) 5.646 5.922 ( -4.774 0.000 3.013) 5.646 6.181 ( 3.815 0.000 -3.149) 4.946 6.181 ( 3.815 0.000 3.149) 4.946 7.311 ( -3.402 0.000 -2.319) 4.117 7.311 ( -3.402 0.000 2.319) 4.117 7.463 ( 0.577 0.000 -4.917) 4.951 7.463 ( 0.577 0.000 4.917) 4.951 7.791 ( 2.805 0.000 -5.468) 6.145 7.791 ( 2.805 0.000 5.468) 6.145 8.278 ( 4.096 0.000 -7.048) 8.152 8.278 ( 4.096 0.000 7.048) 8.152 8.597 ( 0.083 0.000 -1.511) 1.513 8.597 ( 0.083 0.000 1.511) 1.513 9.527 ( 1.024 0.000 -6.796) 6.873 9.527 ( 1.024 0.000 6.796) 6.873 10.168 ( -6.156 0.000 -3.719) 7.192 10.168 ( -6.156 0.000 3.719) 7.192 ======================= Grid point 277 (87/112) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 10.703 0.000 -7.594) 13.123 1.289 ( 10.703 0.000 7.594) 13.123 1.515 ( 10.887 0.000 -11.846) 16.089 1.515 ( 10.887 0.000 11.846) 16.089 1.784 ( -3.971 0.000 -1.508) 4.248 1.784 ( -3.971 0.000 1.508) 4.248 2.395 ( -11.641 0.000 -9.026) 14.731 2.395 ( -11.641 0.000 9.026) 14.731 2.875 ( 14.709 0.000 -23.393) 27.633 2.875 ( 14.709 0.000 23.393) 27.633 3.649 ( -4.724 0.000 -10.126) 11.174 3.649 ( -4.724 0.000 10.126) 11.174 4.978 ( 2.609 0.000 -4.534) 5.231 4.978 ( 2.609 0.000 4.534) 5.231 5.116 ( -0.269 0.000 -6.647) 6.652 5.116 ( -0.269 0.000 6.647) 6.652 5.659 ( -2.953 0.000 -4.276) 5.197 5.659 ( -2.953 0.000 4.276) 5.197 5.814 ( -5.574 0.000 -2.560) 6.134 5.814 ( -5.574 0.000 2.560) 6.134 6.253 ( 2.997 0.000 -3.774) 4.819 6.253 ( 2.997 0.000 3.774) 4.819 7.238 ( -3.449 0.000 -2.647) 4.348 7.238 ( -3.449 0.000 2.647) 4.348 7.477 ( 0.702 0.000 -3.245) 3.320 7.477 ( 0.702 0.000 3.245) 3.320 7.851 ( 2.747 0.000 -1.545) 3.152 7.851 ( 2.747 0.000 1.545) 3.152 8.373 ( 4.847 0.000 -4.764) 6.796 8.373 ( 4.847 0.000 4.764) 6.796 8.599 ( 0.106 0.000 -1.016) 1.021 8.599 ( 0.106 0.000 1.016) 1.021 9.558 ( 1.960 0.000 -5.447) 5.789 9.558 ( 1.960 0.000 5.447) 5.789 10.021 ( -7.769 0.000 -2.519) 8.167 10.021 ( -7.769 0.000 2.519) 8.167 ======================= Grid point 279 (88/112) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 8.790 0.000 -4.104) 9.700 1.491 ( 8.790 0.000 4.104) 9.700 1.681 ( -6.024 0.000 -2.162) 6.400 1.681 ( -6.024 0.000 2.162) 6.400 1.786 ( 15.286 0.000 -6.524) 16.620 1.786 ( 15.286 0.000 6.524) 16.620 2.119 ( -15.222 0.000 -6.256) 16.458 2.119 ( -15.222 0.000 6.256) 16.458 3.142 ( 10.145 0.000 -12.837) 16.361 3.142 ( 10.145 0.000 12.837) 16.361 3.530 ( -5.998 0.000 -7.151) 9.333 3.530 ( -5.998 0.000 7.151) 9.333 5.022 ( 1.353 0.000 -1.825) 2.272 5.022 ( 1.353 0.000 1.825) 2.272 5.121 ( 0.423 0.000 -2.731) 2.764 5.121 ( 0.423 0.000 2.731) 2.764 5.611 ( -1.499 0.000 -1.671) 2.244 5.611 ( -1.499 0.000 1.671) 2.244 5.726 ( -2.639 0.000 -0.868) 2.778 5.726 ( -2.639 0.000 0.868) 2.778 6.293 ( 1.017 0.000 -1.706) 1.986 6.293 ( 1.017 0.000 1.706) 1.986 7.189 ( -1.336 0.000 -1.252) 1.831 7.189 ( -1.336 0.000 1.252) 1.831 7.487 ( 0.307 0.000 -1.115) 1.156 7.487 ( 0.307 0.000 1.115) 1.156 7.889 ( 0.998 0.000 -0.132) 1.007 7.889 ( 0.998 0.000 0.132) 1.007 8.448 ( 2.183 0.000 -1.696) 2.764 8.448 ( 2.183 0.000 1.696) 2.764 8.601 ( 0.048 0.000 -0.354) 0.357 8.601 ( 0.048 0.000 0.354) 0.357 9.597 ( 1.567 0.000 -2.598) 3.034 9.597 ( 1.567 0.000 2.598) 3.034 9.894 ( -4.048 0.000 -1.709) 4.394 9.894 ( -4.048 0.000 1.709) 4.394 ======================= Grid point 287 (89/112) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 8.294 -11.113) 13.867 1.099 ( 0.000 8.294 11.113) 13.867 1.381 ( 0.000 3.470 -18.765) 19.083 1.381 ( 0.000 3.470 18.765) 19.083 1.985 ( 0.000 11.281 -2.306) 11.514 1.985 ( 0.000 11.281 2.306) 11.514 2.479 ( 0.000 3.488 -22.752) 23.018 2.479 ( 0.000 3.488 22.752) 23.018 2.699 ( 0.000 2.302 -16.299) 16.461 2.699 ( 0.000 2.302 16.299) 16.461 3.665 ( 0.000 -5.025 -18.038) 18.725 3.665 ( 0.000 -5.025 18.038) 18.725 4.902 ( 0.000 -1.021 -4.692) 4.802 4.902 ( 0.000 -1.021 4.692) 4.802 5.175 ( 0.000 1.460 -2.776) 3.137 5.175 ( 0.000 1.460 2.776) 3.137 5.675 ( 0.000 -5.273 -5.870) 7.890 5.675 ( 0.000 -5.273 5.870) 7.890 6.020 ( 0.000 3.505 -0.377) 3.525 6.020 ( 0.000 3.505 0.377) 3.525 6.161 ( 0.000 3.331 -2.067) 3.920 6.161 ( 0.000 3.331 2.067) 3.920 7.064 ( 0.000 -16.952 -4.397) 17.513 7.064 ( 0.000 -16.952 4.397) 17.513 7.653 ( 0.000 1.495 -5.106) 5.320 7.653 ( 0.000 1.495 5.106) 5.320 7.775 ( 0.000 7.692 -7.016) 10.411 7.775 ( 0.000 7.692 7.016) 10.411 8.232 ( 0.000 0.125 -6.296) 6.297 8.232 ( 0.000 0.125 6.296) 6.297 8.652 ( 0.000 5.121 -2.630) 5.757 8.652 ( 0.000 5.121 2.630) 5.757 9.520 ( 0.000 0.151 -6.256) 6.257 9.520 ( 0.000 0.151 6.256) 6.257 10.143 ( 0.000 -8.706 -2.991) 9.205 10.143 ( 0.000 -8.706 2.991) 9.205 ======================= Grid point 289 (90/112) ======================= q-point: ( 0.14 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 7.214 7.433 -9.873) 14.310 1.176 ( 7.214 7.433 9.873) 14.310 1.406 ( 3.324 3.290 -15.962) 16.633 1.406 ( 3.324 3.290 15.962) 16.633 1.973 ( -1.531 11.702 -1.996) 11.970 1.973 ( -1.531 11.702 1.996) 11.970 2.526 ( -0.064 0.113 -13.370) 13.370 2.526 ( -0.064 0.113 13.370) 13.370 2.693 ( 3.602 4.116 -20.009) 20.743 2.693 ( 3.602 4.116 20.009) 20.743 3.658 ( -0.960 -4.508 -15.364) 16.040 3.658 ( -0.960 -4.508 15.364) 16.040 4.910 ( 0.749 -1.883 -4.510) 4.944 4.910 ( 0.749 -1.883 4.510) 4.944 5.158 ( -1.315 1.619 -6.267) 6.605 5.158 ( -1.315 1.619 6.267) 6.605 5.659 ( -1.725 -4.878 -5.321) 7.421 5.659 ( -1.725 -4.878 5.321) 7.421 5.953 ( -5.099 2.887 -2.233) 6.270 5.953 ( -5.099 2.887 2.233) 6.270 6.213 ( 3.628 3.223 -1.991) 5.245 6.213 ( 3.628 3.223 1.991) 5.245 7.044 ( -1.799 -16.804 -3.104) 17.183 7.044 ( -1.799 -16.804 3.104) 17.183 7.644 ( -0.765 3.900 -3.070) 5.022 7.644 ( -0.765 3.900 3.070) 5.022 7.787 ( 0.897 3.812 -5.267) 6.563 7.787 ( 0.897 3.812 5.267) 6.563 8.277 ( 4.214 0.109 -5.478) 6.913 8.277 ( 4.214 0.109 5.478) 6.913 8.662 ( 0.912 5.847 -2.368) 6.374 8.662 ( 0.912 5.847 2.368) 6.374 9.528 ( 0.820 -0.050 -5.968) 6.025 9.528 ( 0.820 -0.050 5.968) 6.025 10.088 ( -5.141 -7.671 -2.179) 9.488 10.088 ( -5.141 -7.671 2.179) 9.488 ======================= Grid point 291 (91/112) ======================= q-point: ( 0.29 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 10.729 6.134 -7.202) 14.304 1.360 ( 10.729 6.134 7.202) 14.304 1.540 ( 10.102 2.687 -9.724) 14.277 1.540 ( 10.102 2.687 9.724) 14.277 1.915 ( -4.340 11.719 -2.308) 12.708 1.915 ( -4.340 11.719 2.308) 12.708 2.384 ( -11.582 -1.001 -8.166) 14.207 2.384 ( -11.582 -1.001 8.166) 14.207 2.898 ( 13.470 2.620 -20.423) 24.605 2.898 ( 13.470 2.620 20.423) 24.605 3.614 ( -3.766 -3.117 -10.547) 11.625 3.614 ( -3.766 -3.117 10.547) 11.625 4.931 ( 1.323 -3.861 -4.153) 5.823 4.931 ( 1.323 -3.861 4.153) 5.823 5.136 ( -0.736 1.310 -6.794) 6.958 5.136 ( -0.736 1.310 6.794) 6.958 5.611 ( -2.803 -4.390 -3.854) 6.479 5.611 ( -2.803 -4.390 3.854) 6.479 5.852 ( -4.637 3.386 -2.107) 6.116 5.852 ( -4.637 3.386 2.107) 6.116 6.276 ( 2.465 2.296 -2.889) 4.438 6.276 ( 2.465 2.296 2.889) 4.438 7.005 ( -1.923 -16.352 -0.959) 16.492 7.005 ( -1.923 -16.352 0.959) 16.492 7.631 ( -0.381 6.957 -1.118) 7.056 7.631 ( -0.381 6.957 1.118) 7.056 7.798 ( 0.131 -2.837 -3.503) 4.510 7.798 ( 0.131 -2.837 3.503) 4.510 8.379 ( 5.454 0.623 -3.598) 6.564 8.379 ( 5.454 0.623 3.598) 6.564 8.682 ( 0.904 7.159 -1.746) 7.425 8.682 ( 0.904 7.159 1.746) 7.425 9.553 ( 1.744 -0.468 -5.074) 5.386 9.553 ( 1.744 -0.468 5.074) 5.386 9.963 ( -6.798 -5.717 -2.445) 9.213 9.963 ( -6.798 -5.717 2.445) 9.213 ======================= Grid point 293 (92/112) ======================= q-point: ( 0.43 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 9.731 7.203 -4.233) 12.825 1.575 ( 9.731 7.203 4.233) 12.825 1.761 ( 4.497 3.197 -3.301) 6.430 1.761 ( 4.497 3.197 3.301) 6.430 1.824 ( 2.290 7.667 -1.132) 8.082 1.824 ( 2.290 7.667 1.132) 8.082 2.118 ( -14.109 -0.048 -5.357) 15.092 2.118 ( -14.109 -0.048 5.357) 15.092 3.142 ( 9.097 0.321 -11.174) 14.412 3.142 ( 9.097 0.321 11.174) 14.412 3.516 ( -4.998 -1.252 -6.593) 8.367 3.516 ( -4.998 -1.252 6.593) 8.367 4.956 ( 0.903 -5.508 -2.044) 5.944 4.956 ( 0.903 -5.508 2.044) 5.944 5.126 ( -0.307 0.248 -2.993) 3.019 5.126 ( -0.307 0.248 2.993) 3.019 5.566 ( -1.286 -4.081 -1.496) 4.533 5.566 ( -1.286 -4.081 1.496) 4.533 5.783 ( -1.972 4.817 -0.819) 5.269 5.783 ( -1.972 4.817 0.819) 5.269 6.308 ( 0.800 1.574 -1.387) 2.245 6.308 ( 0.800 1.574 1.387) 2.245 6.977 ( -0.779 -15.965 -0.082) 15.984 6.977 ( -0.779 -15.965 0.082) 15.984 7.628 ( 0.023 9.123 -0.448) 9.134 7.628 ( 0.023 9.123 0.448) 9.134 7.795 ( -0.225 -7.851 -1.402) 7.978 7.795 ( -0.225 -7.851 1.402) 7.978 8.466 ( 2.621 1.364 -1.285) 3.222 8.466 ( 2.621 1.364 1.285) 3.222 8.693 ( 0.227 7.830 -0.735) 7.868 8.693 ( 0.227 7.830 0.735) 7.868 9.591 ( 1.553 -0.657 -2.622) 3.117 9.591 ( 1.553 -0.657 2.622) 3.117 9.849 ( -3.750 -4.518 -1.867) 6.161 9.849 ( -3.750 -4.518 1.867) 6.161 ======================= Grid point 301 (93/112) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.000 11.480 -6.308) 13.099 1.306 ( 0.000 11.480 6.308) 13.099 1.480 ( 0.000 6.564 -11.864) 13.559 1.480 ( 0.000 6.564 11.864) 13.559 2.205 ( 0.000 8.708 -5.665) 10.389 2.205 ( 0.000 8.708 5.665) 10.389 2.542 ( 0.000 3.418 -17.612) 17.940 2.542 ( 0.000 3.418 17.612) 17.940 2.803 ( 0.000 7.306 -9.214) 11.759 2.803 ( 0.000 7.306 9.214) 11.759 3.566 ( 0.000 -3.692 -17.715) 18.095 3.566 ( 0.000 -3.692 17.715) 18.095 4.878 ( 0.000 -1.255 -1.341) 1.837 4.878 ( 0.000 -1.255 1.341) 1.837 5.194 ( 0.000 0.063 -3.065) 3.066 5.194 ( 0.000 0.063 3.065) 3.066 5.563 ( 0.000 -5.240 -4.736) 7.063 5.563 ( 0.000 -5.240 4.736) 7.063 6.083 ( 0.000 2.707 -2.119) 3.438 6.083 ( 0.000 2.707 2.119) 3.438 6.281 ( 0.000 8.445 -2.779) 8.891 6.281 ( 0.000 8.445 2.779) 8.891 6.724 ( 0.000 -17.381 -5.122) 18.120 6.724 ( 0.000 -17.381 5.122) 18.120 7.568 ( 0.000 -6.462 -1.218) 6.576 7.568 ( 0.000 -6.462 1.218) 6.576 7.947 ( 0.000 5.468 -8.054) 9.735 7.947 ( 0.000 5.468 8.054) 9.735 8.257 ( 0.000 2.898 -3.112) 4.252 8.257 ( 0.000 2.898 3.112) 4.252 8.776 ( 0.000 6.975 -3.367) 7.745 8.776 ( 0.000 6.975 3.367) 7.745 9.517 ( 0.000 -0.642 -3.748) 3.803 9.517 ( 0.000 -0.642 3.748) 3.803 9.924 ( 0.000 -12.569 -1.225) 12.629 9.924 ( 0.000 -12.569 1.225) 12.629 ======================= Grid point 303 (94/112) ======================= q-point: ( 0.14 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 4.261 9.244 -6.917) 12.306 1.352 ( 4.261 9.244 6.917) 12.306 1.503 ( 3.298 6.593 -9.600) 12.104 1.503 ( 3.298 6.593 9.600) 12.104 2.198 ( -1.146 8.445 -5.332) 10.053 2.198 ( -1.146 8.445 5.332) 10.053 2.534 ( -3.140 2.140 -9.092) 9.854 2.534 ( -3.140 2.140 9.092) 9.854 2.823 ( 4.101 7.846 -8.981) 12.611 2.823 ( 4.101 7.846 8.981) 12.611 3.570 ( 0.123 -3.191 -15.318) 15.647 3.570 ( 0.123 -3.191 15.318) 15.647 4.870 ( -0.737 -1.886 -1.992) 2.840 4.870 ( -0.737 -1.886 1.992) 2.840 5.178 ( -1.383 0.045 -4.949) 5.139 5.178 ( -1.383 0.045 4.949) 5.139 5.550 ( -1.297 -5.317 -4.368) 7.002 5.550 ( -1.297 -5.317 4.368) 7.002 6.022 ( -4.885 3.800 -1.394) 6.344 6.022 ( -4.885 3.800 1.394) 6.344 6.307 ( 1.866 6.107 -0.730) 6.428 6.307 ( 1.866 6.107 0.730) 6.428 6.711 ( -1.222 -16.601 -4.409) 17.220 6.711 ( -1.222 -16.601 4.409) 17.220 7.572 ( 0.372 -6.782 -0.959) 6.860 7.572 ( 0.372 -6.782 0.959) 6.860 7.927 ( -1.965 5.899 -6.953) 9.328 7.927 ( -1.965 5.899 6.953) 9.328 8.293 ( 3.605 1.752 -2.759) 4.865 8.293 ( 3.605 1.752 2.759) 4.865 8.797 ( 1.886 7.240 -2.840) 8.003 8.797 ( 1.886 7.240 2.840) 8.003 9.520 ( 0.414 -0.846 -3.946) 4.057 9.520 ( 0.414 -0.846 3.946) 4.057 9.892 ( -3.079 -11.403 -2.157) 12.007 9.892 ( -3.079 -11.403 2.157) 12.007 ======================= Grid point 305 (95/112) ======================= q-point: ( 0.29 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 8.907 4.917 -6.179) 11.904 1.478 ( 8.907 4.917 6.179) 11.904 1.626 ( 8.392 5.772 -6.455) 12.059 1.626 ( 8.392 5.772 6.455) 12.059 2.146 ( -4.179 8.347 -5.098) 10.636 2.146 ( -4.179 8.347 5.098) 10.636 2.378 ( -11.468 2.180 -4.445) 12.491 2.378 ( -11.468 2.180 4.445) 12.491 2.984 ( 10.533 5.872 -12.971) 17.711 2.984 ( 10.533 5.872 12.971) 17.711 3.556 ( -1.920 -1.855 -10.638) 10.967 3.556 ( -1.920 -1.855 10.638) 10.967 4.855 ( -0.667 -3.423 -2.864) 4.513 4.855 ( -0.667 -3.423 2.864) 4.513 5.147 ( -1.614 -0.501 -6.016) 6.249 5.147 ( -1.614 -0.501 6.016) 6.249 5.513 ( -2.192 -4.759 -3.350) 6.219 5.513 ( -2.192 -4.759 3.350) 6.219 5.928 ( -4.031 3.894 -0.821) 5.664 5.928 ( -4.031 3.894 0.821) 5.664 6.338 ( 1.219 3.594 -1.211) 3.983 6.338 ( 1.219 3.594 1.211) 3.983 6.680 ( -1.706 -15.594 -2.966) 15.965 6.680 ( -1.706 -15.594 2.966) 15.965 7.583 ( 0.838 -7.608 -0.853) 7.701 7.583 ( 0.838 -7.608 0.853) 7.701 7.873 ( -3.243 6.654 -4.391) 8.606 7.873 ( -3.243 6.654 4.391) 8.606 8.388 ( 5.399 0.080 -2.409) 5.912 8.388 ( 5.399 0.080 2.409) 5.912 8.836 ( 1.633 7.612 -1.964) 8.029 8.836 ( 1.633 7.612 1.964) 8.029 9.537 ( 1.362 -1.254 -4.306) 4.687 9.537 ( 1.362 -1.254 4.306) 4.687 9.812 ( -4.694 -9.036 -3.450) 10.751 9.812 ( -4.694 -9.036 3.450) 10.751 ======================= Grid point 307 (96/112) ======================= q-point: ( 0.43 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 11.274 2.740 -1.599) 11.712 1.695 ( 11.274 2.740 1.599) 11.712 1.790 ( 6.056 1.657 -4.252) 7.583 1.790 ( 6.056 1.657 4.252) 7.583 2.043 ( -5.203 10.136 -3.647) 11.963 2.043 ( -5.203 10.136 3.647) 11.963 2.133 ( -11.078 2.994 -3.318) 11.946 2.133 ( -11.078 2.994 3.318) 11.946 3.175 ( 6.932 3.495 -7.418) 10.737 3.175 ( 6.932 3.495 7.418) 10.737 3.497 ( -3.151 -0.151 -5.495) 6.337 3.497 ( -3.151 -0.151 5.495) 6.337 4.848 ( -0.057 -4.671 -1.583) 4.932 4.848 ( -0.057 -4.671 1.583) 4.932 5.118 ( -1.001 -1.401 -3.018) 3.474 5.118 ( -1.001 -1.401 3.018) 3.474 5.478 ( -1.018 -3.992 -1.392) 4.349 5.478 ( -1.018 -3.992 1.392) 4.349 5.873 ( -1.364 3.535 -0.700) 3.853 5.873 ( -1.364 3.535 0.700) 3.853 6.356 ( 0.528 3.145 -0.834) 3.296 6.356 ( 0.528 3.145 0.834) 3.296 6.651 ( -0.957 -15.983 -1.143) 16.052 6.651 ( -0.957 -15.983 1.143) 16.052 7.603 ( 0.893 -8.899 -0.302) 8.948 7.603 ( 0.893 -8.899 0.302) 8.948 7.816 ( -1.960 7.818 -1.544) 8.206 7.816 ( -1.960 7.818 1.544) 8.206 8.477 ( 2.719 -0.739 -1.094) 3.023 8.477 ( 2.719 -0.739 1.094) 3.023 8.855 ( 0.378 7.721 -0.833) 7.775 8.855 ( 0.378 7.721 0.833) 7.775 9.572 ( 1.770 -1.200 -3.111) 3.775 9.572 ( 1.770 -1.200 3.111) 3.775 9.725 ( -3.255 -7.626 -2.858) 8.771 9.725 ( -3.255 -7.626 2.858) 8.771 ======================= Grid point 315 (97/112) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.000 6.948 -0.678) 6.981 1.496 ( 0.000 6.948 0.678) 6.981 1.645 ( 0.000 9.750 -2.064) 9.966 1.645 ( 0.000 9.750 2.064) 9.966 2.291 ( 0.000 0.975 -5.951) 6.030 2.291 ( 0.000 0.975 5.951) 6.030 2.641 ( 0.000 5.539 -11.701) 12.946 2.641 ( 0.000 5.539 11.701) 12.946 2.909 ( 0.000 2.422 -5.647) 6.145 2.909 ( 0.000 2.422 5.647) 6.145 3.571 ( 0.000 4.743 -12.198) 13.088 3.571 ( 0.000 4.743 12.198) 13.088 4.857 ( 0.000 -0.791 -2.158) 2.299 4.857 ( 0.000 -0.791 2.158) 2.299 5.170 ( 0.000 -2.188 -2.230) 3.124 5.170 ( 0.000 -2.188 2.230) 3.124 5.497 ( 0.000 -1.128 -2.429) 2.678 5.497 ( 0.000 -1.128 2.429) 2.678 6.133 ( 0.000 1.893 -3.759) 4.209 6.133 ( 0.000 1.893 3.759) 4.209 6.379 ( 0.000 -12.050 -4.946) 13.025 6.379 ( 0.000 -12.050 4.946) 13.025 6.487 ( 0.000 7.613 -2.626) 8.053 6.487 ( 0.000 7.613 2.626) 8.053 7.427 ( 0.000 -7.681 -2.349) 8.032 7.427 ( 0.000 -7.681 2.349) 8.032 7.973 ( 0.000 -1.821 -6.000) 6.270 7.973 ( 0.000 -1.821 6.000) 6.270 8.339 ( 0.000 4.579 -2.333) 5.139 8.339 ( 0.000 4.579 2.333) 5.139 8.910 ( 0.000 6.166 -2.959) 6.839 8.910 ( 0.000 6.166 2.959) 6.839 9.486 ( 0.000 -2.808 -0.741) 2.904 9.486 ( 0.000 -2.808 0.741) 2.904 9.680 ( 0.000 -11.281 -4.160) 12.023 9.680 ( 0.000 -11.281 4.160) 12.023 ======================= Grid point 317 (98/112) ======================= q-point: ( 0.14 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.877 6.082 -4.009) 7.337 1.506 ( 0.877 6.082 4.009) 7.337 1.655 ( 1.819 7.886 -5.671) 9.882 1.655 ( 1.819 7.886 5.671) 9.882 2.265 ( -2.514 -0.045 -4.930) 5.534 2.265 ( -2.514 -0.045 4.930) 5.534 2.627 ( -3.272 5.208 -4.562) 7.658 2.627 ( -3.272 5.208 4.562) 7.658 2.949 ( 5.175 4.418 -3.859) 7.822 2.949 ( 5.175 4.418 3.859) 7.822 3.577 ( 0.325 4.281 -10.998) 11.807 3.577 ( 0.325 4.281 10.998) 11.807 4.842 ( -1.466 -0.851 -2.470) 2.996 4.842 ( -1.466 -0.851 2.470) 2.996 5.157 ( -1.354 -1.892 -3.371) 4.095 5.157 ( -1.354 -1.892 3.371) 4.095 5.475 ( -1.831 -2.025 -3.504) 4.442 5.475 ( -1.831 -2.025 3.504) 4.442 6.094 ( -3.681 2.971 -3.678) 5.992 6.094 ( -3.681 2.971 3.678) 5.992 6.347 ( -2.816 -10.167 -4.048) 11.300 6.347 ( -2.816 -10.167 4.048) 11.300 6.503 ( 1.171 4.077 -2.113) 4.739 6.503 ( 1.171 4.077 2.113) 4.739 7.425 ( -0.086 -7.811 -3.557) 8.583 7.425 ( -0.086 -7.811 3.557) 8.583 7.977 ( 0.212 -0.567 -5.843) 5.874 7.977 ( 0.212 -0.567 5.843) 5.874 8.348 ( 1.111 3.633 -0.740) 3.871 8.348 ( 1.111 3.633 0.740) 3.871 8.926 ( 1.467 5.333 -2.356) 6.012 8.926 ( 1.467 5.333 2.356) 6.012 9.487 ( 0.182 -2.796 -1.585) 3.219 9.487 ( 0.182 -2.796 1.585) 3.219 9.670 ( -1.109 -10.265 -4.545) 11.281 9.670 ( -1.109 -10.265 4.545) 11.281 ======================= Grid point 319 (99/112) ======================= q-point: ( 0.29 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 4.650 2.921 -3.047) 6.280 1.553 ( 4.650 2.921 3.047) 6.280 1.726 ( 4.689 3.215 -8.109) 9.903 1.726 ( 4.689 3.215 8.109) 9.903 2.197 ( -3.988 -0.158 -2.523) 4.721 2.197 ( -3.988 -0.158 2.523) 4.721 2.486 ( -10.019 5.639 -6.162) 13.044 2.486 ( -10.019 5.638 6.162) 13.044 3.110 ( 9.728 6.465 -7.707) 13.993 3.110 ( 9.728 6.465 7.707) 13.993 3.571 ( -1.292 3.571 -8.350) 9.173 3.571 ( -1.292 3.571 8.350) 9.173 4.807 ( -1.649 -1.147 -3.184) 3.764 4.807 ( -1.649 -1.147 3.184) 3.764 5.118 ( -2.417 -1.953 -4.745) 5.672 5.118 ( -2.417 -1.953 4.745) 5.672 5.442 ( -1.273 -2.457 -4.113) 4.957 5.442 ( -1.273 -2.457 4.113) 4.957 5.995 ( -5.690 2.702 -1.169) 6.407 5.995 ( -5.690 2.702 1.169) 6.407 6.312 ( 0.074 -10.191 -2.155) 10.417 6.312 ( 0.074 -10.191 2.155) 10.417 6.504 ( -1.545 1.677 -2.331) 3.261 6.504 ( -1.545 1.677 2.331) 3.261 7.431 ( 0.812 -7.095 -3.376) 7.899 7.431 ( 0.812 -7.095 3.376) 7.899 7.971 ( -1.009 2.535 -4.270) 5.067 7.971 ( -1.009 2.535 4.270) 5.067 8.388 ( 2.746 0.414 -1.168) 3.013 8.388 ( 2.746 0.414 1.168) 3.013 8.956 ( 1.312 4.071 -1.526) 4.541 8.956 ( 1.312 4.071 1.526) 4.541 9.497 ( 0.958 -3.130 -3.566) 4.840 9.497 ( 0.958 -3.130 3.566) 4.840 9.635 ( -2.320 -7.822 -5.390) 9.779 9.635 ( -2.320 -7.822 5.390) 9.779 ======================= Grid point 321 (100/112) ======================= q-point: ( 0.43 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 7.745 -2.124 -2.777) 8.497 1.688 ( 7.745 -2.124 2.777) 8.497 1.790 ( -0.028 -2.575 -7.896) 8.305 1.790 ( -0.028 -2.575 7.896) 8.305 2.137 ( -0.786 3.015 -1.643) 3.522 2.137 ( -0.786 3.015 1.643) 3.522 2.282 ( -8.592 7.912 -6.270) 13.256 2.282 ( -8.592 7.912 6.270) 13.256 3.284 ( 6.411 7.153 -4.834) 10.753 3.284 ( 6.411 7.153 4.834) 10.753 3.524 ( -2.791 2.968 -4.578) 6.129 3.524 ( -2.791 2.968 4.578) 6.129 4.787 ( -0.379 -1.363 -1.854) 2.332 4.787 ( -0.379 -1.363 1.854) 2.332 5.073 ( -1.639 -2.612 -2.727) 4.117 5.073 ( -1.639 -2.612 2.727) 4.117 5.426 ( -0.377 -1.594 -2.088) 2.654 5.426 ( -0.377 -1.594 2.088) 2.654 5.905 ( -2.587 -0.472 -0.787) 2.745 5.905 ( -2.587 -0.472 0.787) 2.745 6.346 ( 2.714 -9.921 -2.155) 10.509 6.346 ( 2.714 -9.921 2.155) 10.509 6.448 ( -3.332 1.252 -2.233) 4.202 6.448 ( -3.332 1.252 2.233) 4.202 7.451 ( 0.815 -5.853 -1.250) 6.040 7.451 ( 0.815 -5.853 1.250) 6.040 7.946 ( -0.961 4.764 -1.511) 5.089 7.946 ( -0.961 4.764 1.511) 5.089 8.438 ( 1.697 -2.473 -0.739) 3.089 8.438 ( 1.697 -2.473 0.739) 3.089 8.972 ( 0.317 3.571 -0.661) 3.645 8.972 ( 0.317 3.571 0.661) 3.645 9.528 ( 2.136 -4.694 -5.253) 7.361 9.528 ( 2.136 -4.694 5.253) 7.361 9.582 ( -2.779 -4.734 -5.796) 7.983 9.582 ( -2.779 -4.734 5.796) 7.983 ======================= Grid point 329 (101/112) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 0.000 3.079 -0.959) 3.225 1.591 ( 0.000 3.079 0.959) 3.225 1.821 ( 0.000 7.334 -1.852) 7.564 1.821 ( 0.000 7.334 1.852) 7.564 2.291 ( 0.000 -0.384 -4.206) 4.223 2.291 ( 0.000 -0.384 4.206) 4.223 2.683 ( 0.000 -2.201 -1.360) 2.587 2.683 ( 0.000 -2.201 1.360) 2.587 2.955 ( 0.000 3.994 -12.237) 12.873 2.955 ( 0.000 3.994 12.237) 12.873 3.711 ( 0.000 7.623 -4.056) 8.635 3.711 ( 0.000 7.623 4.056) 8.635 4.849 ( 0.000 -0.043 -4.124) 4.124 4.849 ( 0.000 -0.043 4.124) 4.124 5.131 ( 0.000 -1.173 -1.361) 1.797 5.131 ( 0.000 -1.173 1.361) 1.797 5.509 ( 0.000 1.961 -0.703) 2.083 5.509 ( 0.000 1.961 0.703) 2.083 6.026 ( 0.000 -11.787 -5.025) 12.813 6.026 ( 0.000 -11.787 5.025) 12.813 6.286 ( 0.000 3.847 -2.706) 4.703 6.286 ( 0.000 3.847 2.706) 4.703 6.673 ( 0.000 8.844 -3.081) 9.366 6.673 ( 0.000 8.844 3.081) 9.366 7.270 ( 0.000 -7.903 -4.217) 8.958 7.270 ( 0.000 -7.903 4.217) 8.958 7.909 ( 0.000 -4.104 -2.730) 4.930 7.909 ( 0.000 -4.104 2.730) 4.930 8.414 ( 0.000 2.740 -2.195) 3.511 8.414 ( 0.000 2.740 2.195) 3.511 9.008 ( 0.000 3.565 -1.932) 4.055 9.008 ( 0.000 3.565 1.932) 4.055 9.399 ( 0.000 -5.314 -0.608) 5.348 9.399 ( 0.000 -5.314 0.608) 5.348 9.510 ( 0.000 -5.922 -2.888) 6.589 9.510 ( 0.000 -5.922 2.888) 6.589 ======================= Grid point 331 (102/112) ======================= q-point: ( 0.14 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 0.158 2.984 -1.440) 3.317 1.594 ( 0.158 2.984 1.440) 3.317 1.781 ( -2.997 4.565 -4.481) 7.064 1.781 ( -2.997 4.565 4.481) 7.064 2.261 ( -2.516 0.249 -2.311) 3.425 2.261 ( -2.516 0.249 2.311) 3.425 2.658 ( -3.580 -2.300 -5.774) 7.173 2.658 ( -3.580 -2.300 5.774) 7.173 3.037 ( 8.119 5.320 -8.732) 13.056 3.037 ( 8.119 5.320 8.732) 13.056 3.704 ( -0.787 7.062 -4.132) 8.219 3.704 ( -0.787 7.062 4.132) 8.219 4.841 ( -0.924 0.707 -3.833) 4.006 4.841 ( -0.924 0.707 3.833) 4.006 5.122 ( -0.993 -1.232 -2.155) 2.674 5.122 ( -0.993 -1.232 2.155) 2.674 5.468 ( -3.470 1.046 -1.277) 3.842 5.468 ( -3.470 1.046 1.277) 3.842 6.029 ( 0.566 -10.592 -5.451) 11.926 6.029 ( 0.566 -10.592 5.451) 11.926 6.231 ( -6.055 2.192 -4.319) 7.754 6.231 ( -6.055 2.192 4.319) 7.754 6.648 ( -2.239 7.486 -3.172) 8.433 6.648 ( -2.239 7.486 3.172) 8.433 7.276 ( 1.072 -6.788 -4.488) 8.208 7.276 ( 1.072 -6.788 4.488) 8.208 7.928 ( 1.655 -3.817 -3.978) 5.756 7.928 ( 1.655 -3.817 3.978) 5.756 8.420 ( 0.398 3.189 -1.404) 3.507 8.420 ( 0.398 3.189 1.404) 3.507 8.994 ( -1.005 1.450 -1.602) 2.383 8.994 ( -1.005 1.450 1.602) 2.383 9.407 ( 0.622 -4.547 -0.916) 4.680 9.407 ( 0.622 -4.547 0.916) 4.680 9.518 ( 0.673 -5.120 -3.587) 6.287 9.518 ( 0.673 -5.120 3.587) 6.287 ======================= Grid point 333 (103/112) ======================= q-point: ( 0.29 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 0.701 1.667 -0.356) 1.843 1.598 ( 0.701 1.667 0.356) 1.843 1.738 ( -1.313 -1.541 -7.206) 7.485 1.738 ( -1.313 -1.542 7.206) 7.485 2.213 ( -1.822 2.020 -0.758) 2.824 2.213 ( -1.822 2.020 0.758) 2.824 2.536 ( -7.962 -0.499 -7.874) 11.209 2.536 ( -7.962 -0.499 7.874) 11.209 3.237 ( 10.898 6.400 -5.426) 13.754 3.237 ( 10.898 6.400 5.426) 13.754 3.674 ( -2.390 5.947 -4.001) 7.555 3.674 ( -2.390 5.947 4.001) 7.555 4.813 ( -1.536 1.752 -3.843) 4.494 4.813 ( -1.536 1.752 3.843) 4.494 5.090 ( -2.253 -0.854 -2.987) 3.838 5.090 ( -2.253 -0.854 2.987) 3.838 5.409 ( -1.866 -0.878 -2.638) 3.349 5.409 ( -1.866 -0.878 2.638) 3.349 5.995 ( -7.383 -5.483 -2.411) 9.507 5.995 ( -7.383 -5.483 2.411) 9.507 6.128 ( 0.547 -3.818 -2.890) 4.820 6.128 ( 0.547 -3.818 2.890) 4.820 6.579 ( -4.891 3.539 -4.530) 7.548 6.579 ( -4.891 3.539 4.530) 7.548 7.325 ( 3.664 -3.066 -3.336) 5.827 7.325 ( 3.664 -3.066 3.336) 5.827 7.959 ( 1.128 -3.441 -3.928) 5.342 7.959 ( 1.128 -3.441 3.928) 5.342 8.424 ( 0.032 3.227 -1.085) 3.405 8.424 ( 0.032 3.227 1.085) 3.405 8.979 ( -0.454 -1.945 -0.990) 2.229 8.979 ( -0.454 -1.945 0.990) 2.229 9.419 ( 0.520 -3.609 -1.419) 3.913 9.419 ( 0.520 -3.609 1.419) 3.913 9.530 ( 0.353 -3.362 -3.893) 5.156 9.530 ( 0.353 -3.362 3.893) 5.156 ======================= Grid point 335 (104/112) ======================= q-point: ( 0.43 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 2.944 -2.643 -3.619) 5.363 1.637 ( 2.944 -2.643 3.619) 5.363 1.707 ( -2.176 -4.972 -6.996) 8.854 1.707 ( -2.176 -4.972 6.996) 8.854 2.199 ( 0.284 3.192 -1.064) 3.377 2.199 ( 0.284 3.192 1.065) 3.377 2.388 ( -5.326 2.850 -4.871) 7.760 2.388 ( -5.326 2.850 4.871) 7.760 3.433 ( 7.825 7.233 -3.259) 11.143 3.433 ( 7.825 7.233 3.259) 11.143 3.605 ( -4.305 4.810 -2.997) 7.117 3.605 ( -4.305 4.810 2.997) 7.117 4.793 ( -0.375 1.887 -2.263) 2.971 4.793 ( -0.375 1.887 2.263) 2.971 5.042 ( -1.847 -0.216 -1.902) 2.660 5.042 ( -1.847 -0.216 1.902) 2.660 5.393 ( -0.092 -1.950 -2.061) 2.839 5.393 ( -0.092 -1.950 2.061) 2.839 5.849 ( -4.625 -5.400 -1.276) 7.224 5.849 ( -4.625 -5.400 1.276) 7.224 6.189 ( 3.202 -4.311 -2.903) 6.104 6.189 ( 3.202 -4.311 2.903) 6.104 6.476 ( -4.150 -0.070 -3.314) 5.311 6.476 ( -4.150 -0.070 3.314) 5.311 7.393 ( 2.266 0.289 -1.141) 2.554 7.393 ( 2.266 0.289 1.141) 2.554 7.969 ( -0.011 -3.150 -1.668) 3.565 7.969 ( -0.011 -3.150 1.668) 3.565 8.424 ( 0.048 2.051 -0.600) 2.137 8.424 ( 0.048 2.051 0.600) 2.137 8.975 ( -0.070 -3.612 -0.384) 3.633 8.975 ( -0.070 -3.612 0.384) 3.633 9.427 ( 0.263 -3.280 -0.971) 3.430 9.427 ( 0.263 -3.280 0.971) 3.430 9.531 ( -0.051 -1.989 -1.890) 2.744 9.531 ( -0.051 -1.989 1.890) 2.744 ======================= Grid point 343 (105/112) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.000 1.148 -1.653) 2.012 1.630 ( 0.000 1.148 1.653) 2.012 1.928 ( 0.000 3.544 -1.487) 3.843 1.928 ( 0.000 3.544 1.487) 3.843 2.277 ( 0.000 -1.016 -2.541) 2.736 2.277 ( 0.000 -1.016 2.541) 2.736 2.608 ( 0.000 -3.679 -2.846) 4.651 2.608 ( 0.000 -3.679 2.846) 4.651 3.046 ( 0.000 4.064 -7.037) 8.126 3.046 ( 0.000 4.064 7.037) 8.126 3.828 ( 0.000 3.939 -0.496) 3.970 3.828 ( 0.000 3.939 0.496) 3.970 4.853 ( 0.000 0.284 -3.343) 3.355 4.853 ( 0.000 0.284 3.343) 3.355 5.131 ( 0.000 0.914 -0.532) 1.058 5.131 ( 0.000 0.914 0.532) 1.058 5.564 ( 0.000 3.409 -2.891) 4.470 5.564 ( 0.000 3.409 2.891) 4.470 5.813 ( 0.000 -9.088 -3.878) 9.881 5.813 ( 0.000 -9.088 3.878) 9.881 6.390 ( 0.000 5.478 -3.080) 6.284 6.390 ( 0.000 5.478 3.080) 6.284 6.799 ( 0.000 3.006 -1.231) 3.249 6.799 ( 0.000 3.006 1.231) 3.249 7.142 ( 0.000 -4.081 -3.213) 5.194 7.142 ( 0.000 -4.081 3.213) 5.194 7.829 ( 0.000 -3.518 -0.524) 3.557 7.829 ( 0.000 -3.518 0.524) 3.557 8.445 ( 0.000 0.623 -1.381) 1.515 8.445 ( 0.000 0.623 1.381) 1.515 9.050 ( 0.000 0.951 -0.956) 1.349 9.050 ( 0.000 0.951 0.956) 1.349 9.325 ( 0.000 -1.704 -2.537) 3.056 9.325 ( 0.000 -1.704 2.537) 3.056 9.418 ( 0.000 -3.731 -0.758) 3.807 9.418 ( 0.000 -3.731 0.758) 3.807 ======================= Grid point 345 (106/112) ======================= q-point: ( 0.14 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -0.146 0.889 -2.069) 2.257 1.630 ( -0.146 0.889 2.069) 2.257 1.838 ( -7.388 1.482 -1.508) 7.685 1.838 ( -7.388 1.482 1.508) 7.685 2.277 ( -0.324 1.159 -1.469) 1.899 2.277 ( -0.324 1.159 1.469) 1.899 2.581 ( -3.087 -4.211 -4.692) 7.020 2.581 ( -3.087 -4.211 4.692) 7.020 3.140 ( 8.737 4.292 -5.003) 10.944 3.140 ( 8.737 4.292 5.003) 10.944 3.816 ( -1.261 3.930 -0.945) 4.234 3.816 ( -1.261 3.930 0.945) 4.234 4.863 ( 0.801 1.206 -3.068) 3.392 4.863 ( 0.801 1.206 3.068) 3.392 5.113 ( -1.865 0.157 -1.087) 2.164 5.113 ( -1.865 0.157 1.087) 2.164 5.511 ( -4.593 3.210 -2.121) 5.992 5.511 ( -4.593 3.210 2.121) 5.992 5.826 ( 1.365 -8.897 -3.722) 9.740 5.826 ( 1.365 -8.897 3.722) 9.740 6.298 ( -8.851 3.329 -4.327) 10.400 6.298 ( -8.851 3.329 4.327) 10.400 6.754 ( -4.700 2.582 -2.960) 6.126 6.754 ( -4.700 2.582 2.960) 6.126 7.183 ( 4.581 -2.176 -2.315) 5.575 7.183 ( 4.581 -2.176 2.315) 5.575 7.848 ( 1.408 -3.762 -2.399) 4.678 7.848 ( 1.408 -3.762 2.399) 4.678 8.465 ( 1.696 1.331 -1.226) 2.481 8.465 ( 1.696 1.331 1.226) 2.481 8.994 ( -4.644 -0.855 -1.133) 4.856 8.994 ( -4.644 -0.855 1.133) 4.856 9.346 ( 1.650 -1.508 -1.989) 2.993 9.346 ( 1.650 -1.508 1.989) 2.993 9.443 ( 2.081 -2.705 -0.617) 3.468 9.443 ( 2.081 -2.705 0.617) 3.468 ======================= Grid point 347 (107/112) ======================= q-point: ( 0.29 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -1.232 0.281 -2.244) 2.575 1.617 ( -1.232 0.281 2.244) 2.575 1.698 ( -5.711 -1.769 -2.471) 6.469 1.698 ( -5.711 -1.769 2.471) 6.469 2.266 ( -0.475 2.989 -1.615) 3.431 2.266 ( -0.475 2.989 1.615) 3.431 2.491 ( -5.371 -3.324 -5.660) 8.481 2.491 ( -5.371 -3.324 5.660) 8.481 3.348 ( 11.111 4.284 -2.728) 12.217 3.348 ( 11.111 4.284 2.728) 12.217 3.776 ( -2.895 3.938 -1.309) 5.060 3.776 ( -2.895 3.938 1.309) 5.060 4.870 ( -0.357 3.582 -3.094) 4.746 4.870 ( -0.357 3.582 3.094) 4.746 5.068 ( -2.165 -1.857 -2.216) 3.612 5.068 ( -2.165 -1.857 2.216) 3.612 5.424 ( -3.480 2.731 -0.535) 4.456 5.424 ( -3.480 2.731 0.535) 4.456 5.824 ( -3.895 -9.032 -2.768) 10.218 5.824 ( -3.895 -9.032 2.768) 10.218 6.130 ( -3.916 1.377 -4.081) 5.821 6.130 ( -3.916 1.377 4.081) 5.821 6.615 ( -8.752 0.254 -4.515) 9.852 6.615 ( -8.752 0.254 4.515) 9.852 7.317 ( 8.088 1.771 -2.253) 8.580 7.317 ( 8.088 1.771 2.253) 8.580 7.864 ( -0.152 -5.212 -2.648) 5.848 7.864 ( -0.152 -5.212 2.648) 5.848 8.498 ( 1.400 3.743 -0.945) 4.107 8.498 ( 1.400 3.743 0.945) 4.107 8.903 ( -3.896 -4.574 -0.957) 6.085 8.903 ( -3.896 -4.574 0.957) 6.085 9.380 ( 1.699 -0.614 -1.360) 2.261 9.380 ( 1.699 -0.614 1.360) 2.261 9.480 ( 1.231 -1.847 -1.552) 2.708 9.480 ( 1.231 -1.847 1.552) 2.708 ======================= Grid point 349 (108/112) ======================= q-point: ( 0.43 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -0.450 -1.547 -2.701) 3.145 1.594 ( -0.450 -1.547 2.701) 3.145 1.621 ( -2.322 -3.358 -3.744) 5.540 1.621 ( -2.322 -3.358 3.744) 5.540 2.264 ( 0.203 3.456 -0.975) 3.596 2.264 ( 0.203 3.456 0.975) 3.596 2.400 ( -2.938 -1.398 -2.979) 4.411 2.400 ( -2.938 -1.398 2.979) 4.411 3.550 ( 8.749 4.319 -1.469) 9.867 3.550 ( 8.749 4.319 1.469) 9.867 3.695 ( -5.362 3.838 -1.130) 6.690 3.695 ( -5.362 3.838 1.130) 6.690 4.857 ( -0.477 4.416 -2.044) 4.889 4.857 ( -0.477 4.416 2.044) 4.889 5.036 ( -0.978 -1.750 -1.336) 2.409 5.036 ( -0.978 -1.750 1.336) 2.409 5.379 ( -1.049 2.035 -0.950) 2.479 5.379 ( -1.049 2.035 0.950) 2.479 5.701 ( -4.901 -9.043 -1.574) 10.406 5.701 ( -4.901 -9.043 1.574) 10.406 6.172 ( 4.872 1.664 -3.269) 6.099 6.172 ( 4.872 1.664 3.269) 6.099 6.440 ( -7.374 -3.039 -3.644) 8.769 6.440 ( -7.374 -3.039 3.644) 8.769 7.458 ( 4.670 5.673 -1.088) 7.428 7.458 ( 4.670 5.673 1.088) 7.428 7.843 ( -1.319 -8.258 -1.239) 8.454 7.843 ( -1.319 -8.258 1.239) 8.454 8.516 ( 0.366 6.433 -0.366) 6.454 8.516 ( 0.366 6.433 0.366) 6.454 8.851 ( -1.280 -7.870 -0.391) 7.983 8.851 ( -1.280 -7.870 0.391) 7.983 9.408 ( 0.892 0.695 -0.624) 1.291 9.408 ( 0.892 0.695 0.624) 1.291 9.491 ( 0.088 -2.089 -0.921) 2.285 9.491 ( 0.088 -2.089 0.921) 2.285 ======================= Grid point 357 (109/112) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 -0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.693 ( 0.000 -0.000 0.000) 0.000 5.693 ( 0.000 0.000 0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 6.809 ( 0.000 0.000 0.000) 0.000 6.809 ( 0.000 0.000 0.000) 0.000 7.113 ( 0.000 0.000 0.000) 0.000 7.113 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 8.449 ( 0.000 0.000 0.000) 0.000 9.057 ( 0.000 0.000 0.000) 0.000 9.057 ( 0.000 0.000 0.000) 0.000 9.317 ( 0.000 0.000 -0.000) 0.000 9.317 ( 0.000 0.000 0.000) 0.000 9.374 ( 0.000 0.000 0.000) 0.000 9.374 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 361 (110/112) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -0.478 0.000 0.000) 0.478 1.638 ( -0.478 0.000 0.000) 0.478 1.850 ( -8.879 0.000 0.000) 8.879 1.850 ( -8.879 0.000 0.000) 8.879 2.292 ( 1.474 0.000 0.000) 1.474 2.292 ( 1.474 0.000 0.000) 1.474 2.532 ( -3.539 -0.000 0.000) 3.539 2.532 ( -3.539 0.000 0.000) 3.539 3.185 ( 8.789 0.000 0.000) 8.789 3.185 ( 8.789 0.000 0.000) 8.789 3.855 ( -1.176 0.000 -0.000) 1.176 3.855 ( -1.176 0.000 0.000) 1.176 4.876 ( 1.897 0.000 0.000) 1.897 4.876 ( 1.897 0.000 0.000) 1.897 5.117 ( -2.972 0.000 0.000) 2.972 5.117 ( -2.972 0.000 0.000) 2.972 5.564 ( -5.066 -0.000 0.000) 5.066 5.564 ( -5.066 0.000 0.000) 5.066 5.716 ( 1.811 -0.000 0.000) 1.811 5.716 ( 1.811 0.000 0.000) 1.811 6.336 ( -10.728 0.000 0.000) 10.728 6.336 ( -10.728 0.000 0.000) 10.728 6.768 ( -4.970 0.000 0.000) 4.970 6.768 ( -4.970 0.000 0.000) 4.970 7.172 ( 6.364 0.000 0.000) 6.364 7.172 ( 6.364 0.000 0.000) 6.364 7.805 ( 0.946 0.000 0.000) 0.946 7.805 ( 0.946 0.000 0.000) 0.946 8.476 ( 2.581 0.000 0.000) 2.581 8.476 ( 2.581 0.000 0.000) 2.581 8.983 ( -6.272 0.000 0.000) 6.272 8.983 ( -6.272 0.000 0.000) 6.272 9.334 ( 1.661 0.000 -0.000) 1.661 9.334 ( 1.661 0.000 0.000) 1.661 9.415 ( 2.991 0.000 0.000) 2.991 9.415 ( 2.991 0.000 0.000) 2.991 ======================= Grid point 365 (111/112) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -1.678 -0.000 0.000) 1.678 1.617 ( -1.678 0.000 0.000) 1.678 1.681 ( -7.208 0.000 0.000) 7.208 1.681 ( -7.208 0.000 0.000) 7.208 2.307 ( 0.317 -0.000 0.000) 0.317 2.307 ( 0.317 0.000 0.000) 0.317 2.445 ( -4.760 -0.000 -0.000) 4.760 2.445 ( -4.760 0.000 -0.000) 4.760 3.392 ( 11.042 -0.000 0.000) 11.042 3.392 ( 11.042 0.000 0.000) 11.042 3.817 ( -2.793 0.000 -0.000) 2.793 3.817 ( -2.793 0.000 0.000) 2.793 4.921 ( 2.229 -0.000 -0.000) 2.229 4.921 ( 2.229 -0.000 0.000) 2.229 5.034 ( -4.690 0.000 0.000) 4.690 5.034 ( -4.690 0.000 0.000) 4.690 5.477 ( -2.897 -0.000 0.000) 2.897 5.477 ( -2.897 0.000 0.000) 2.897 5.709 ( -4.773 -0.000 0.000) 4.773 5.709 ( -4.773 0.000 0.000) 4.773 6.147 ( -4.326 0.000 0.000) 4.326 6.147 ( -4.326 0.000 0.000) 4.326 6.612 ( -10.077 0.000 0.000) 10.077 6.612 ( -10.077 0.000 0.000) 10.077 7.348 ( 10.442 -0.000 0.000) 10.442 7.348 ( 10.442 0.000 0.000) 10.442 7.801 ( -1.882 -0.000 0.000) 1.882 7.801 ( -1.882 0.000 0.000) 1.882 8.543 ( 3.887 0.000 0.000) 3.887 8.543 ( 3.887 0.000 0.000) 3.887 8.848 ( -6.780 0.000 -0.000) 6.780 8.848 ( -6.780 0.000 0.000) 6.780 9.377 ( 2.482 0.000 -0.000) 2.482 9.377 ( 2.482 0.000 0.000) 2.482 9.460 ( 1.211 -0.000 0.000) 1.211 9.460 ( 1.211 0.000 0.000) 1.211 ======================= Grid point 369 (112/112) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -1.445 -0.000 0.000) 1.445 1.580 ( -1.445 0.000 0.000) 1.445 1.584 ( -2.370 0.000 0.000) 2.370 1.584 ( -2.370 0.000 0.000) 2.370 2.319 ( 1.239 -0.000 0.000) 1.239 2.319 ( 1.239 0.000 0.000) 1.239 2.363 ( -3.214 -0.000 -0.000) 3.214 2.363 ( -3.214 0.000 -0.000) 3.214 3.594 ( 8.873 -0.000 0.000) 8.873 3.594 ( 8.873 0.000 0.000) 8.873 3.736 ( -5.487 0.000 -0.000) 5.487 3.736 ( -5.487 0.000 0.000) 5.487 4.951 ( 0.653 -0.000 0.000) 0.653 4.951 ( 0.653 -0.000 0.000) 0.653 4.966 ( -1.730 0.000 -0.000) 1.730 4.966 ( -1.730 0.000 0.000) 1.730 5.460 ( 1.411 -0.000 0.000) 1.411 5.460 ( 1.411 0.000 0.000) 1.411 5.551 ( -7.871 -0.000 0.000) 7.871 5.551 ( -7.871 0.000 0.000) 7.871 6.203 ( 7.826 -0.000 0.000) 7.826 6.203 ( 7.826 0.000 0.000) 7.826 6.397 ( -10.929 0.000 0.000) 10.929 6.397 ( -10.929 0.000 0.000) 10.929 7.555 ( 9.821 -0.000 0.000) 9.821 7.555 ( 9.821 0.000 0.000) 9.821 7.719 ( -6.399 -0.000 0.000) 6.399 7.719 ( -6.399 0.000 0.000) 6.399 8.626 ( 4.522 -0.000 0.000) 4.522 8.626 ( 4.522 0.000 0.000) 4.522 8.725 ( -5.533 0.000 0.000) 5.533 8.725 ( -5.533 0.000 0.000) 5.533 9.426 ( 2.284 -0.000 0.000) 2.284 9.426 ( 2.284 0.000 0.000) 2.284 9.461 ( -1.019 -0.000 0.000) 1.019 9.461 ( -1.019 0.000 0.000) 1.019 =================== 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 3/18144 10.0 1020.041 767.088 777.022 0.000 0.000 0.000 3/18144 20.0 179.860 122.050 142.930 0.000 0.000 0.000 3/18144 30.0 81.669 56.624 64.266 0.000 0.000 0.000 3/18144 40.0 48.684 34.243 38.672 0.000 0.000 0.000 3/18144 50.0 32.988 23.438 26.488 0.000 0.000 0.000 3/18144 60.0 24.259 17.415 19.624 0.000 0.000 0.000 3/18144 70.0 18.907 13.729 15.363 0.000 0.000 0.000 3/18144 80.0 15.380 11.305 12.531 0.000 0.000 0.000 3/18144 90.0 12.920 9.615 10.548 0.000 0.000 0.000 3/18144 100.0 11.126 8.378 9.097 0.000 0.000 0.000 3/18144 110.0 9.768 7.437 7.997 0.000 0.000 0.000 3/18144 120.0 8.708 6.697 7.139 0.000 0.000 0.000 3/18144 130.0 7.859 6.100 6.451 0.000 0.000 0.000 3/18144 140.0 7.164 5.607 5.888 0.000 0.000 0.000 3/18144 150.0 6.586 5.192 5.420 0.000 0.000 0.000 3/18144 160.0 6.097 4.838 5.023 0.000 0.000 0.000 3/18144 170.0 5.677 4.531 4.683 0.000 0.000 0.000 3/18144 180.0 5.314 4.263 4.387 0.000 0.000 0.000 3/18144 190.0 4.996 4.027 4.129 0.000 0.000 0.000 3/18144 200.0 4.715 3.816 3.900 0.000 0.000 0.000 3/18144 210.0 4.465 3.627 3.696 0.000 0.000 0.000 3/18144 220.0 4.241 3.457 3.514 0.000 0.000 0.000 3/18144 230.0 4.039 3.302 3.349 0.000 0.000 0.000 3/18144 240.0 3.856 3.161 3.199 0.000 0.000 0.000 3/18144 250.0 3.689 3.032 3.063 0.000 0.000 0.000 3/18144 260.0 3.537 2.913 2.938 0.000 0.000 0.000 3/18144 270.0 3.397 2.803 2.823 0.000 0.000 0.000 3/18144 280.0 3.268 2.702 2.717 0.000 0.000 0.000 3/18144 290.0 3.148 2.607 2.619 0.000 0.000 0.000 3/18144 300.0 3.037 2.519 2.528 0.000 0.000 0.000 3/18144 310.0 2.934 2.437 2.443 0.000 0.000 0.000 3/18144 320.0 2.838 2.360 2.364 0.000 0.000 0.000 3/18144 330.0 2.748 2.288 2.290 0.000 0.000 0.000 3/18144 340.0 2.664 2.221 2.220 0.000 0.000 0.000 3/18144 350.0 2.585 2.157 2.155 0.000 0.000 0.000 3/18144 360.0 2.510 2.097 2.093 0.000 0.000 0.000 3/18144 370.0 2.440 2.040 2.035 0.000 0.000 0.000 3/18144 380.0 2.373 1.986 1.981 0.000 0.000 0.000 3/18144 390.0 2.311 1.935 1.929 0.000 0.000 0.000 3/18144 400.0 2.251 1.886 1.879 0.000 0.000 0.000 3/18144 410.0 2.195 1.840 1.832 0.000 0.000 0.000 3/18144 420.0 2.141 1.796 1.788 0.000 0.000 0.000 3/18144 430.0 2.090 1.755 1.746 0.000 0.000 0.000 3/18144 440.0 2.041 1.715 1.705 0.000 0.000 0.000 3/18144 450.0 1.995 1.677 1.667 0.000 0.000 0.000 3/18144 460.0 1.950 1.640 1.630 0.000 0.000 0.000 3/18144 470.0 1.908 1.605 1.595 0.000 0.000 0.000 3/18144 480.0 1.867 1.572 1.561 0.000 0.000 0.000 3/18144 490.0 1.828 1.540 1.529 0.000 0.000 0.000 3/18144 500.0 1.791 1.509 1.498 0.000 0.000 0.000 3/18144 510.0 1.755 1.479 1.468 0.000 0.000 0.000 3/18144 520.0 1.721 1.451 1.440 0.000 0.000 0.000 3/18144 530.0 1.688 1.423 1.412 0.000 0.000 0.000 3/18144 540.0 1.656 1.397 1.386 0.000 0.000 0.000 3/18144 550.0 1.626 1.372 1.360 0.000 0.000 0.000 3/18144 560.0 1.596 1.347 1.336 0.000 0.000 0.000 3/18144 570.0 1.568 1.324 1.312 0.000 0.000 0.000 3/18144 580.0 1.540 1.301 1.289 0.000 0.000 0.000 3/18144 590.0 1.514 1.279 1.267 0.000 0.000 0.000 3/18144 600.0 1.488 1.258 1.246 0.000 0.000 0.000 3/18144 610.0 1.464 1.237 1.225 0.000 0.000 0.000 3/18144 620.0 1.440 1.217 1.205 0.000 0.000 0.000 3/18144 630.0 1.417 1.198 1.186 0.000 0.000 0.000 3/18144 640.0 1.394 1.179 1.167 0.000 0.000 0.000 3/18144 650.0 1.373 1.161 1.149 0.000 0.000 0.000 3/18144 660.0 1.351 1.143 1.132 0.000 0.000 0.000 3/18144 670.0 1.331 1.126 1.115 0.000 0.000 0.000 3/18144 680.0 1.311 1.110 1.098 0.000 0.000 0.000 3/18144 690.0 1.292 1.094 1.082 0.000 0.000 0.000 3/18144 700.0 1.274 1.078 1.067 0.000 0.000 0.000 3/18144 710.0 1.255 1.063 1.052 0.000 0.000 0.000 3/18144 720.0 1.238 1.048 1.037 0.000 0.000 0.000 3/18144 730.0 1.221 1.034 1.023 0.000 0.000 0.000 3/18144 740.0 1.204 1.020 1.009 0.000 0.000 0.000 3/18144 750.0 1.188 1.006 0.995 0.000 0.000 0.000 3/18144 760.0 1.172 0.993 0.982 0.000 0.000 0.000 3/18144 770.0 1.157 0.980 0.969 0.000 0.000 0.000 3/18144 780.0 1.142 0.968 0.957 0.000 0.000 0.000 3/18144 790.0 1.127 0.956 0.945 0.000 0.000 0.000 3/18144 800.0 1.113 0.944 0.933 0.000 0.000 0.000 3/18144 810.0 1.099 0.932 0.921 0.000 0.000 0.000 3/18144 820.0 1.086 0.921 0.910 0.000 0.000 0.000 3/18144 830.0 1.073 0.910 0.899 0.000 0.000 0.000 3/18144 840.0 1.060 0.899 0.888 0.000 0.000 0.000 3/18144 850.0 1.047 0.888 0.878 0.000 0.000 0.000 3/18144 860.0 1.035 0.878 0.868 0.000 0.000 0.000 3/18144 870.0 1.023 0.868 0.858 0.000 0.000 0.000 3/18144 880.0 1.011 0.858 0.848 0.000 0.000 0.000 3/18144 890.0 1.000 0.848 0.838 0.000 0.000 0.000 3/18144 900.0 0.989 0.839 0.829 0.000 0.000 0.000 3/18144 910.0 0.978 0.830 0.820 0.000 0.000 0.000 3/18144 920.0 0.967 0.821 0.811 0.000 0.000 0.000 3/18144 930.0 0.957 0.812 0.802 0.000 0.000 0.000 3/18144 940.0 0.946 0.803 0.794 0.000 0.000 0.000 3/18144 950.0 0.936 0.795 0.785 0.000 0.000 0.000 3/18144 960.0 0.927 0.787 0.777 0.000 0.000 0.000 3/18144 970.0 0.917 0.778 0.769 0.000 0.000 0.000 3/18144 980.0 0.908 0.771 0.761 0.000 0.000 0.000 3/18144 990.0 0.898 0.763 0.753 0.000 0.000 0.000 3/18144 1000.0 0.889 0.755 0.746 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m7126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:46:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|