----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:31:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 7.951955529999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.799546749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.362229310000000 Atomic positions (fractional): *1 Li 0.84073318486303 0.75000000000000 0.92356967744487 6.941 2 Li 0.15926681513697 0.25000000000000 0.07643032255513 6.941 3 Li 0.34073318486303 0.75000000000000 0.57643032255513 6.941 4 Li 0.65926681513697 0.25000000000000 0.42356967744487 6.941 *5 Sr 0.99709791938660 0.75000000000000 0.29247859778204 87.620 6 Sr 0.00290208061340 0.25000000000000 0.70752140221796 87.620 7 Sr 0.49709791938660 0.75000000000000 0.20752140221796 87.620 8 Sr 0.50290208061340 0.25000000000000 0.79247859778204 87.620 *9 Sb 0.77868630177573 0.25000000000000 0.09346456982006 121.760 10 Sb 0.22131369822427 0.75000000000000 0.90653543017994 121.760 11 Sb 0.27868630177573 0.25000000000000 0.40653543017994 121.760 12 Sb 0.72131369822427 0.75000000000000 0.59346456982006 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.951955529999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.799546749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.362229310000000 Atomic positions (fractional): *1 Li 0.84073318486303 0.75000000000000 0.92356967744487 6.941 > 1 2 Li 0.15926681513697 0.25000000000000 0.07643032255513 6.941 > 2 3 Li 0.34073318486303 0.75000000000000 0.57643032255513 6.941 > 3 4 Li 0.65926681513697 0.25000000000000 0.42356967744487 6.941 > 4 *5 Sr 0.99709791938660 0.75000000000000 0.29247859778204 87.620 > 5 6 Sr 0.00290208061340 0.25000000000000 0.70752140221796 87.620 > 6 7 Sr 0.49709791938660 0.75000000000000 0.20752140221796 87.620 > 7 8 Sr 0.50290208061340 0.25000000000000 0.79247859778204 87.620 > 8 *9 Sb 0.77868630177573 0.25000000000000 0.09346456982006 121.760 > 9 10 Sb 0.22131369822427 0.75000000000000 0.90653543017994 121.760 > 10 11 Sb 0.27868630177573 0.25000000000000 0.40653543017994 121.760 > 11 12 Sb 0.72131369822427 0.75000000000000 0.59346456982006 121.760 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.903911059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.398640249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.724458620000000 Atomic positions (fractional): *1 Li 0.42036659243151 0.25000000000000 0.46178483872244 6.941 > 1 2 Li 0.92036659243151 0.25000000000000 0.46178483872244 6.941 > 1 3 Li 0.42036659243151 0.58333333333333 0.46178483872244 6.941 > 1 4 Li 0.92036659243151 0.58333333333333 0.46178483872244 6.941 > 1 5 Li 0.42036659243151 0.91666666666667 0.46178483872244 6.941 > 1 6 Li 0.92036659243151 0.91666666666667 0.46178483872244 6.941 > 1 7 Li 0.42036659243151 0.25000000000000 0.96178483872244 6.941 > 1 8 Li 0.92036659243151 0.25000000000000 0.96178483872244 6.941 > 1 9 Li 0.42036659243151 0.58333333333333 0.96178483872244 6.941 > 1 10 Li 0.92036659243151 0.58333333333333 0.96178483872244 6.941 > 1 11 Li 0.42036659243151 0.91666666666667 0.96178483872244 6.941 > 1 12 Li 0.92036659243151 0.91666666666667 0.96178483872244 6.941 > 1 13 Li 0.07963340756849 0.08333333333333 0.03821516127756 6.941 > 2 14 Li 0.57963340756849 0.08333333333333 0.03821516127756 6.941 > 2 15 Li 0.07963340756849 0.41666666666667 0.03821516127756 6.941 > 2 16 Li 0.57963340756849 0.41666666666667 0.03821516127756 6.941 > 2 17 Li 0.07963340756849 0.75000000000000 0.03821516127756 6.941 > 2 18 Li 0.57963340756849 0.75000000000000 0.03821516127756 6.941 > 2 19 Li 0.07963340756849 0.08333333333333 0.53821516127756 6.941 > 2 20 Li 0.57963340756849 0.08333333333333 0.53821516127756 6.941 > 2 21 Li 0.07963340756849 0.41666666666667 0.53821516127756 6.941 > 2 22 Li 0.57963340756849 0.41666666666667 0.53821516127756 6.941 > 2 23 Li 0.07963340756849 0.75000000000000 0.53821516127756 6.941 > 2 24 Li 0.57963340756849 0.75000000000000 0.53821516127756 6.941 > 2 25 Li 0.17036659243151 0.25000000000000 0.28821516127756 6.941 > 3 26 Li 0.67036659243151 0.25000000000000 0.28821516127756 6.941 > 3 27 Li 0.17036659243151 0.58333333333333 0.28821516127756 6.941 > 3 28 Li 0.67036659243151 0.58333333333333 0.28821516127756 6.941 > 3 29 Li 0.17036659243151 0.91666666666667 0.28821516127756 6.941 > 3 30 Li 0.67036659243151 0.91666666666667 0.28821516127756 6.941 > 3 31 Li 0.17036659243151 0.25000000000000 0.78821516127756 6.941 > 3 32 Li 0.67036659243151 0.25000000000000 0.78821516127756 6.941 > 3 33 Li 0.17036659243151 0.58333333333333 0.78821516127756 6.941 > 3 34 Li 0.67036659243151 0.58333333333333 0.78821516127756 6.941 > 3 35 Li 0.17036659243151 0.91666666666667 0.78821516127756 6.941 > 3 36 Li 0.67036659243151 0.91666666666667 0.78821516127756 6.941 > 3 37 Li 0.32963340756849 0.08333333333333 0.21178483872244 6.941 > 4 38 Li 0.82963340756849 0.08333333333333 0.21178483872244 6.941 > 4 39 Li 0.32963340756849 0.41666666666667 0.21178483872244 6.941 > 4 40 Li 0.82963340756849 0.41666666666667 0.21178483872244 6.941 > 4 41 Li 0.32963340756849 0.75000000000000 0.21178483872244 6.941 > 4 42 Li 0.82963340756849 0.75000000000000 0.21178483872244 6.941 > 4 43 Li 0.32963340756849 0.08333333333333 0.71178483872244 6.941 > 4 44 Li 0.82963340756849 0.08333333333333 0.71178483872244 6.941 > 4 45 Li 0.32963340756849 0.41666666666667 0.71178483872244 6.941 > 4 46 Li 0.82963340756849 0.41666666666667 0.71178483872244 6.941 > 4 47 Li 0.32963340756849 0.75000000000000 0.71178483872244 6.941 > 4 48 Li 0.82963340756849 0.75000000000000 0.71178483872244 6.941 > 4 *49 Sr 0.49854895969330 0.25000000000000 0.14623929889102 87.620 > 5 50 Sr 0.99854895969330 0.25000000000000 0.14623929889102 87.620 > 5 51 Sr 0.49854895969330 0.58333333333333 0.14623929889102 87.620 > 5 52 Sr 0.99854895969330 0.58333333333333 0.14623929889102 87.620 > 5 53 Sr 0.49854895969330 0.91666666666667 0.14623929889102 87.620 > 5 54 Sr 0.99854895969330 0.91666666666667 0.14623929889102 87.620 > 5 55 Sr 0.49854895969330 0.25000000000000 0.64623929889102 87.620 > 5 56 Sr 0.99854895969330 0.25000000000000 0.64623929889102 87.620 > 5 57 Sr 0.49854895969330 0.58333333333333 0.64623929889102 87.620 > 5 58 Sr 0.99854895969330 0.58333333333333 0.64623929889102 87.620 > 5 59 Sr 0.49854895969330 0.91666666666667 0.64623929889102 87.620 > 5 60 Sr 0.99854895969330 0.91666666666667 0.64623929889102 87.620 > 5 61 Sr 0.00145104030670 0.08333333333333 0.35376070110898 87.620 > 6 62 Sr 0.50145104030670 0.08333333333333 0.35376070110898 87.620 > 6 63 Sr 0.00145104030670 0.41666666666667 0.35376070110898 87.620 > 6 64 Sr 0.50145104030670 0.41666666666667 0.35376070110898 87.620 > 6 65 Sr 0.00145104030670 0.75000000000000 0.35376070110898 87.620 > 6 66 Sr 0.50145104030670 0.75000000000000 0.35376070110898 87.620 > 6 67 Sr 0.00145104030670 0.08333333333333 0.85376070110898 87.620 > 6 68 Sr 0.50145104030670 0.08333333333333 0.85376070110898 87.620 > 6 69 Sr 0.00145104030670 0.41666666666667 0.85376070110898 87.620 > 6 70 Sr 0.50145104030670 0.41666666666667 0.85376070110898 87.620 > 6 71 Sr 0.00145104030670 0.75000000000000 0.85376070110898 87.620 > 6 72 Sr 0.50145104030670 0.75000000000000 0.85376070110898 87.620 > 6 73 Sr 0.24854895969330 0.25000000000000 0.10376070110898 87.620 > 7 74 Sr 0.74854895969330 0.25000000000000 0.10376070110898 87.620 > 7 75 Sr 0.24854895969330 0.58333333333333 0.10376070110898 87.620 > 7 76 Sr 0.74854895969330 0.58333333333333 0.10376070110898 87.620 > 7 77 Sr 0.24854895969330 0.91666666666667 0.10376070110898 87.620 > 7 78 Sr 0.74854895969330 0.91666666666667 0.10376070110898 87.620 > 7 79 Sr 0.24854895969330 0.25000000000000 0.60376070110898 87.620 > 7 80 Sr 0.74854895969330 0.25000000000000 0.60376070110898 87.620 > 7 81 Sr 0.24854895969330 0.58333333333333 0.60376070110898 87.620 > 7 82 Sr 0.74854895969330 0.58333333333333 0.60376070110898 87.620 > 7 83 Sr 0.24854895969330 0.91666666666667 0.60376070110898 87.620 > 7 84 Sr 0.74854895969330 0.91666666666667 0.60376070110898 87.620 > 7 85 Sr 0.25145104030670 0.08333333333333 0.39623929889102 87.620 > 8 86 Sr 0.75145104030670 0.08333333333333 0.39623929889102 87.620 > 8 87 Sr 0.25145104030670 0.41666666666667 0.39623929889102 87.620 > 8 88 Sr 0.75145104030670 0.41666666666667 0.39623929889102 87.620 > 8 89 Sr 0.25145104030670 0.75000000000000 0.39623929889102 87.620 > 8 90 Sr 0.75145104030670 0.75000000000000 0.39623929889102 87.620 > 8 91 Sr 0.25145104030670 0.08333333333333 0.89623929889102 87.620 > 8 92 Sr 0.75145104030670 0.08333333333333 0.89623929889102 87.620 > 8 93 Sr 0.25145104030670 0.41666666666667 0.89623929889102 87.620 > 8 94 Sr 0.75145104030670 0.41666666666667 0.89623929889102 87.620 > 8 95 Sr 0.25145104030670 0.75000000000000 0.89623929889102 87.620 > 8 96 Sr 0.75145104030670 0.75000000000000 0.89623929889102 87.620 > 8 *97 Sb 0.38934315088787 0.08333333333333 0.04673228491003 121.760 > 9 98 Sb 0.88934315088787 0.08333333333333 0.04673228491003 121.760 > 9 99 Sb 0.38934315088787 0.41666666666667 0.04673228491003 121.760 > 9 100 Sb 0.88934315088787 0.41666666666667 0.04673228491003 121.760 > 9 101 Sb 0.38934315088787 0.75000000000000 0.04673228491003 121.760 > 9 102 Sb 0.88934315088787 0.75000000000000 0.04673228491003 121.760 > 9 103 Sb 0.38934315088787 0.08333333333333 0.54673228491003 121.760 > 9 104 Sb 0.88934315088787 0.08333333333333 0.54673228491003 121.760 > 9 105 Sb 0.38934315088787 0.41666666666667 0.54673228491003 121.760 > 9 106 Sb 0.88934315088787 0.41666666666667 0.54673228491003 121.760 > 9 107 Sb 0.38934315088787 0.75000000000000 0.54673228491003 121.760 > 9 108 Sb 0.88934315088787 0.75000000000000 0.54673228491003 121.760 > 9 109 Sb 0.11065684911213 0.25000000000000 0.45326771508997 121.760 > 10 110 Sb 0.61065684911213 0.25000000000000 0.45326771508997 121.760 > 10 111 Sb 0.11065684911213 0.58333333333333 0.45326771508997 121.760 > 10 112 Sb 0.61065684911213 0.58333333333333 0.45326771508997 121.760 > 10 113 Sb 0.11065684911213 0.91666666666667 0.45326771508997 121.760 > 10 114 Sb 0.61065684911213 0.91666666666667 0.45326771508997 121.760 > 10 115 Sb 0.11065684911213 0.25000000000000 0.95326771508997 121.760 > 10 116 Sb 0.61065684911213 0.25000000000000 0.95326771508997 121.760 > 10 117 Sb 0.11065684911213 0.58333333333333 0.95326771508997 121.760 > 10 118 Sb 0.61065684911213 0.58333333333333 0.95326771508997 121.760 > 10 119 Sb 0.11065684911213 0.91666666666667 0.95326771508997 121.760 > 10 120 Sb 0.61065684911213 0.91666666666667 0.95326771508997 121.760 > 10 121 Sb 0.13934315088787 0.08333333333333 0.20326771508997 121.760 > 11 122 Sb 0.63934315088787 0.08333333333333 0.20326771508997 121.760 > 11 123 Sb 0.13934315088787 0.41666666666667 0.20326771508997 121.760 > 11 124 Sb 0.63934315088787 0.41666666666667 0.20326771508997 121.760 > 11 125 Sb 0.13934315088787 0.75000000000000 0.20326771508997 121.760 > 11 126 Sb 0.63934315088787 0.75000000000000 0.20326771508997 121.760 > 11 127 Sb 0.13934315088787 0.08333333333333 0.70326771508997 121.760 > 11 128 Sb 0.63934315088787 0.08333333333333 0.70326771508997 121.760 > 11 129 Sb 0.13934315088787 0.41666666666667 0.70326771508997 121.760 > 11 130 Sb 0.63934315088787 0.41666666666667 0.70326771508997 121.760 > 11 131 Sb 0.13934315088787 0.75000000000000 0.70326771508997 121.760 > 11 132 Sb 0.63934315088787 0.75000000000000 0.70326771508997 121.760 > 11 133 Sb 0.36065684911213 0.25000000000000 0.29673228491003 121.760 > 12 134 Sb 0.86065684911213 0.25000000000000 0.29673228491003 121.760 > 12 135 Sb 0.36065684911213 0.58333333333333 0.29673228491003 121.760 > 12 136 Sb 0.86065684911213 0.58333333333333 0.29673228491003 121.760 > 12 137 Sb 0.36065684911213 0.91666666666667 0.29673228491003 121.760 > 12 138 Sb 0.86065684911213 0.91666666666667 0.29673228491003 121.760 > 12 139 Sb 0.36065684911213 0.25000000000000 0.79673228491003 121.760 > 12 140 Sb 0.86065684911213 0.25000000000000 0.79673228491003 121.760 > 12 141 Sb 0.36065684911213 0.58333333333333 0.79673228491003 121.760 > 12 142 Sb 0.86065684911213 0.58333333333333 0.79673228491003 121.760 > 12 143 Sb 0.36065684911213 0.91666666666667 0.79673228491003 121.760 > 12 144 Sb 0.86065684911213 0.91666666666667 0.79673228491003 121.760 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.5978436 0.0000000 0.0000000 0.0000000 12.4659867 0.0000000 0.0000000 0.0000000 10.7424225 -------------------------- Born effective charges -------------------------- 1 Li 0.8719756 0.0000000 0.0974859 0.0000000 0.9565053 0.0000000 0.0727832 0.0000000 0.8516868 2 Li 0.8719756 0.0000000 0.0974859 0.0000000 0.9565053 0.0000000 0.0727832 0.0000000 0.8516868 3 Li 0.8719756 0.0000000 -0.0974859 0.0000000 0.9565053 0.0000000 -0.0727832 0.0000000 0.8516868 4 Li 0.8719756 0.0000000 -0.0974859 0.0000000 0.9565053 0.0000000 -0.0727832 0.0000000 0.8516868 5 Sr 2.4793550 0.0000000 0.0610728 0.0000000 2.6949417 0.0000000 0.0473215 0.0000000 2.3585381 6 Sr 2.4793550 0.0000000 0.0610728 0.0000000 2.6949417 0.0000000 0.0473215 0.0000000 2.3585381 7 Sr 2.4793550 0.0000000 -0.0610728 0.0000000 2.6949417 0.0000000 -0.0473215 0.0000000 2.3585381 8 Sr 2.4793550 0.0000000 -0.0610728 0.0000000 2.6949417 0.0000000 -0.0473215 0.0000000 2.3585381 9 Sb -3.3513306 0.0000000 -0.0998100 0.0000000 -3.6514469 0.0000000 0.0783022 0.0000000 -3.2102250 10 Sb -3.3513306 0.0000000 -0.0998100 0.0000000 -3.6514469 0.0000000 0.0783022 0.0000000 -3.2102250 11 Sb -3.3513306 0.0000000 0.0998100 0.0000000 -3.6514469 0.0000000 -0.0783022 0.0000000 -3.2102250 12 Sb -3.3513306 0.0000000 0.0998100 0.0000000 -3.6514469 0.0000000 -0.0783022 0.0000000 -3.2102250 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 240 - Time: 1.518 Solver_block: 200 / 240 - Time: 1.558 Solver_block: 240 / 240 - Time: 0.691 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.790 --------------------------------- 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 22:31:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:31:51]------------------------- 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 7.951955529999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.799546749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.362229310000000 Atomic positions (fractional): 1 Li 0.84073318486303 0.75000000000000 0.92356967744487 6.941 2 Li 0.15926681513697 0.25000000000000 0.07643032255513 6.941 3 Li 0.34073318486303 0.75000000000000 0.57643032255513 6.941 4 Li 0.65926681513697 0.25000000000000 0.42356967744487 6.941 5 Sr 0.99709791938660 0.75000000000000 0.29247859778204 87.620 6 Sr 0.00290208061340 0.25000000000000 0.70752140221796 87.620 7 Sr 0.49709791938660 0.75000000000000 0.20752140221796 87.620 8 Sr 0.50290208061340 0.25000000000000 0.79247859778204 87.620 9 Sb 0.77868630177573 0.25000000000000 0.09346456982006 121.760 10 Sb 0.22131369822427 0.75000000000000 0.90653543017994 121.760 11 Sb 0.27868630177573 0.25000000000000 0.40653543017994 121.760 12 Sb 0.72131369822427 0.75000000000000 0.59346456982006 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.903911059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.398640249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.724458620000000 Atomic positions (fractional): 1 Li 0.42036659243151 0.25000000000000 0.46178483872244 6.941 > 1 2 Li 0.92036659243151 0.25000000000000 0.46178483872244 6.941 > 1 3 Li 0.42036659243151 0.58333333333333 0.46178483872244 6.941 > 1 4 Li 0.92036659243151 0.58333333333333 0.46178483872244 6.941 > 1 5 Li 0.42036659243151 0.91666666666667 0.46178483872244 6.941 > 1 6 Li 0.92036659243151 0.91666666666667 0.46178483872244 6.941 > 1 7 Li 0.42036659243151 0.25000000000000 0.96178483872244 6.941 > 1 8 Li 0.92036659243151 0.25000000000000 0.96178483872244 6.941 > 1 9 Li 0.42036659243151 0.58333333333333 0.96178483872244 6.941 > 1 10 Li 0.92036659243151 0.58333333333333 0.96178483872244 6.941 > 1 11 Li 0.42036659243151 0.91666666666667 0.96178483872244 6.941 > 1 12 Li 0.92036659243151 0.91666666666667 0.96178483872244 6.941 > 1 13 Li 0.07963340756849 0.08333333333333 0.03821516127756 6.941 > 13 14 Li 0.57963340756849 0.08333333333333 0.03821516127756 6.941 > 13 15 Li 0.07963340756849 0.41666666666667 0.03821516127756 6.941 > 13 16 Li 0.57963340756849 0.41666666666667 0.03821516127756 6.941 > 13 17 Li 0.07963340756849 0.75000000000000 0.03821516127756 6.941 > 13 18 Li 0.57963340756849 0.75000000000000 0.03821516127756 6.941 > 13 19 Li 0.07963340756849 0.08333333333333 0.53821516127756 6.941 > 13 20 Li 0.57963340756849 0.08333333333333 0.53821516127756 6.941 > 13 21 Li 0.07963340756849 0.41666666666667 0.53821516127756 6.941 > 13 22 Li 0.57963340756849 0.41666666666667 0.53821516127756 6.941 > 13 23 Li 0.07963340756849 0.75000000000000 0.53821516127756 6.941 > 13 24 Li 0.57963340756849 0.75000000000000 0.53821516127756 6.941 > 13 25 Li 0.17036659243151 0.25000000000000 0.28821516127756 6.941 > 25 26 Li 0.67036659243151 0.25000000000000 0.28821516127756 6.941 > 25 27 Li 0.17036659243151 0.58333333333333 0.28821516127756 6.941 > 25 28 Li 0.67036659243151 0.58333333333333 0.28821516127756 6.941 > 25 29 Li 0.17036659243151 0.91666666666667 0.28821516127756 6.941 > 25 30 Li 0.67036659243151 0.91666666666667 0.28821516127756 6.941 > 25 31 Li 0.17036659243151 0.25000000000000 0.78821516127756 6.941 > 25 32 Li 0.67036659243151 0.25000000000000 0.78821516127756 6.941 > 25 33 Li 0.17036659243151 0.58333333333333 0.78821516127756 6.941 > 25 34 Li 0.67036659243151 0.58333333333333 0.78821516127756 6.941 > 25 35 Li 0.17036659243151 0.91666666666667 0.78821516127756 6.941 > 25 36 Li 0.67036659243151 0.91666666666667 0.78821516127756 6.941 > 25 37 Li 0.32963340756849 0.08333333333333 0.21178483872244 6.941 > 37 38 Li 0.82963340756849 0.08333333333333 0.21178483872244 6.941 > 37 39 Li 0.32963340756849 0.41666666666667 0.21178483872244 6.941 > 37 40 Li 0.82963340756849 0.41666666666667 0.21178483872244 6.941 > 37 41 Li 0.32963340756849 0.75000000000000 0.21178483872244 6.941 > 37 42 Li 0.82963340756849 0.75000000000000 0.21178483872244 6.941 > 37 43 Li 0.32963340756849 0.08333333333333 0.71178483872244 6.941 > 37 44 Li 0.82963340756849 0.08333333333333 0.71178483872244 6.941 > 37 45 Li 0.32963340756849 0.41666666666667 0.71178483872244 6.941 > 37 46 Li 0.82963340756849 0.41666666666667 0.71178483872244 6.941 > 37 47 Li 0.32963340756849 0.75000000000000 0.71178483872244 6.941 > 37 48 Li 0.82963340756849 0.75000000000000 0.71178483872244 6.941 > 37 49 Sr 0.49854895969330 0.25000000000000 0.14623929889102 87.620 > 49 50 Sr 0.99854895969330 0.25000000000000 0.14623929889102 87.620 > 49 51 Sr 0.49854895969330 0.58333333333333 0.14623929889102 87.620 > 49 52 Sr 0.99854895969330 0.58333333333333 0.14623929889102 87.620 > 49 53 Sr 0.49854895969330 0.91666666666667 0.14623929889102 87.620 > 49 54 Sr 0.99854895969330 0.91666666666667 0.14623929889102 87.620 > 49 55 Sr 0.49854895969330 0.25000000000000 0.64623929889102 87.620 > 49 56 Sr 0.99854895969330 0.25000000000000 0.64623929889102 87.620 > 49 57 Sr 0.49854895969330 0.58333333333333 0.64623929889102 87.620 > 49 58 Sr 0.99854895969330 0.58333333333333 0.64623929889102 87.620 > 49 59 Sr 0.49854895969330 0.91666666666667 0.64623929889102 87.620 > 49 60 Sr 0.99854895969330 0.91666666666667 0.64623929889102 87.620 > 49 61 Sr 0.00145104030670 0.08333333333333 0.35376070110898 87.620 > 61 62 Sr 0.50145104030670 0.08333333333333 0.35376070110898 87.620 > 61 63 Sr 0.00145104030670 0.41666666666667 0.35376070110898 87.620 > 61 64 Sr 0.50145104030670 0.41666666666667 0.35376070110898 87.620 > 61 65 Sr 0.00145104030670 0.75000000000000 0.35376070110898 87.620 > 61 66 Sr 0.50145104030670 0.75000000000000 0.35376070110898 87.620 > 61 67 Sr 0.00145104030670 0.08333333333333 0.85376070110898 87.620 > 61 68 Sr 0.50145104030670 0.08333333333333 0.85376070110898 87.620 > 61 69 Sr 0.00145104030670 0.41666666666667 0.85376070110898 87.620 > 61 70 Sr 0.50145104030670 0.41666666666667 0.85376070110898 87.620 > 61 71 Sr 0.00145104030670 0.75000000000000 0.85376070110898 87.620 > 61 72 Sr 0.50145104030670 0.75000000000000 0.85376070110898 87.620 > 61 73 Sr 0.24854895969330 0.25000000000000 0.10376070110898 87.620 > 73 74 Sr 0.74854895969330 0.25000000000000 0.10376070110898 87.620 > 73 75 Sr 0.24854895969330 0.58333333333333 0.10376070110898 87.620 > 73 76 Sr 0.74854895969330 0.58333333333333 0.10376070110898 87.620 > 73 77 Sr 0.24854895969330 0.91666666666667 0.10376070110898 87.620 > 73 78 Sr 0.74854895969330 0.91666666666667 0.10376070110898 87.620 > 73 79 Sr 0.24854895969330 0.25000000000000 0.60376070110898 87.620 > 73 80 Sr 0.74854895969330 0.25000000000000 0.60376070110898 87.620 > 73 81 Sr 0.24854895969330 0.58333333333333 0.60376070110898 87.620 > 73 82 Sr 0.74854895969330 0.58333333333333 0.60376070110898 87.620 > 73 83 Sr 0.24854895969330 0.91666666666667 0.60376070110898 87.620 > 73 84 Sr 0.74854895969330 0.91666666666667 0.60376070110898 87.620 > 73 85 Sr 0.25145104030670 0.08333333333333 0.39623929889102 87.620 > 85 86 Sr 0.75145104030670 0.08333333333333 0.39623929889102 87.620 > 85 87 Sr 0.25145104030670 0.41666666666667 0.39623929889102 87.620 > 85 88 Sr 0.75145104030670 0.41666666666667 0.39623929889102 87.620 > 85 89 Sr 0.25145104030670 0.75000000000000 0.39623929889102 87.620 > 85 90 Sr 0.75145104030670 0.75000000000000 0.39623929889102 87.620 > 85 91 Sr 0.25145104030670 0.08333333333333 0.89623929889102 87.620 > 85 92 Sr 0.75145104030670 0.08333333333333 0.89623929889102 87.620 > 85 93 Sr 0.25145104030670 0.41666666666667 0.89623929889102 87.620 > 85 94 Sr 0.75145104030670 0.41666666666667 0.89623929889102 87.620 > 85 95 Sr 0.25145104030670 0.75000000000000 0.89623929889102 87.620 > 85 96 Sr 0.75145104030670 0.75000000000000 0.89623929889102 87.620 > 85 97 Sb 0.38934315088787 0.08333333333333 0.04673228491003 121.760 > 97 98 Sb 0.88934315088787 0.08333333333333 0.04673228491003 121.760 > 97 99 Sb 0.38934315088787 0.41666666666667 0.04673228491003 121.760 > 97 100 Sb 0.88934315088787 0.41666666666667 0.04673228491003 121.760 > 97 101 Sb 0.38934315088787 0.75000000000000 0.04673228491003 121.760 > 97 102 Sb 0.88934315088787 0.75000000000000 0.04673228491003 121.760 > 97 103 Sb 0.38934315088787 0.08333333333333 0.54673228491003 121.760 > 97 104 Sb 0.88934315088787 0.08333333333333 0.54673228491003 121.760 > 97 105 Sb 0.38934315088787 0.41666666666667 0.54673228491003 121.760 > 97 106 Sb 0.88934315088787 0.41666666666667 0.54673228491003 121.760 > 97 107 Sb 0.38934315088787 0.75000000000000 0.54673228491003 121.760 > 97 108 Sb 0.88934315088787 0.75000000000000 0.54673228491003 121.760 > 97 109 Sb 0.11065684911213 0.25000000000000 0.45326771508997 121.760 > 109 110 Sb 0.61065684911213 0.25000000000000 0.45326771508997 121.760 > 109 111 Sb 0.11065684911213 0.58333333333333 0.45326771508997 121.760 > 109 112 Sb 0.61065684911213 0.58333333333333 0.45326771508997 121.760 > 109 113 Sb 0.11065684911213 0.91666666666667 0.45326771508997 121.760 > 109 114 Sb 0.61065684911213 0.91666666666667 0.45326771508997 121.760 > 109 115 Sb 0.11065684911213 0.25000000000000 0.95326771508997 121.760 > 109 116 Sb 0.61065684911213 0.25000000000000 0.95326771508997 121.760 > 109 117 Sb 0.11065684911213 0.58333333333333 0.95326771508997 121.760 > 109 118 Sb 0.61065684911213 0.58333333333333 0.95326771508997 121.760 > 109 119 Sb 0.11065684911213 0.91666666666667 0.95326771508997 121.760 > 109 120 Sb 0.61065684911213 0.91666666666667 0.95326771508997 121.760 > 109 121 Sb 0.13934315088787 0.08333333333333 0.20326771508997 121.760 > 121 122 Sb 0.63934315088787 0.08333333333333 0.20326771508997 121.760 > 121 123 Sb 0.13934315088787 0.41666666666667 0.20326771508997 121.760 > 121 124 Sb 0.63934315088787 0.41666666666667 0.20326771508997 121.760 > 121 125 Sb 0.13934315088787 0.75000000000000 0.20326771508997 121.760 > 121 126 Sb 0.63934315088787 0.75000000000000 0.20326771508997 121.760 > 121 127 Sb 0.13934315088787 0.08333333333333 0.70326771508997 121.760 > 121 128 Sb 0.63934315088787 0.08333333333333 0.70326771508997 121.760 > 121 129 Sb 0.13934315088787 0.41666666666667 0.70326771508997 121.760 > 121 130 Sb 0.63934315088787 0.41666666666667 0.70326771508997 121.760 > 121 131 Sb 0.13934315088787 0.75000000000000 0.70326771508997 121.760 > 121 132 Sb 0.63934315088787 0.75000000000000 0.70326771508997 121.760 > 121 133 Sb 0.36065684911213 0.25000000000000 0.29673228491003 121.760 > 133 134 Sb 0.86065684911213 0.25000000000000 0.29673228491003 121.760 > 133 135 Sb 0.36065684911213 0.58333333333333 0.29673228491003 121.760 > 133 136 Sb 0.86065684911213 0.58333333333333 0.29673228491003 121.760 > 133 137 Sb 0.36065684911213 0.91666666666667 0.29673228491003 121.760 > 133 138 Sb 0.86065684911213 0.91666666666667 0.29673228491003 121.760 > 133 139 Sb 0.36065684911213 0.25000000000000 0.79673228491003 121.760 > 133 140 Sb 0.86065684911213 0.25000000000000 0.79673228491003 121.760 > 133 141 Sb 0.36065684911213 0.58333333333333 0.79673228491003 121.760 > 133 142 Sb 0.86065684911213 0.58333333333333 0.79673228491003 121.760 > 133 143 Sb 0.36065684911213 0.91666666666667 0.79673228491003 121.760 > 133 144 Sb 0.86065684911213 0.91666666666667 0.79673228491003 121.760 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.5978436 0.0000000 0.0000000 0.0000000 12.4659867 0.0000000 0.0000000 0.0000000 10.7424225 -------------------------- Born effective charges -------------------------- 1 Li 0.8719756 0.0000000 0.0974859 0.0000000 0.9565053 0.0000000 0.0727832 0.0000000 0.8516868 2 Li 0.8719756 0.0000000 0.0974859 0.0000000 0.9565053 0.0000000 0.0727832 0.0000000 0.8516868 3 Li 0.8719756 0.0000000 -0.0974859 0.0000000 0.9565053 0.0000000 -0.0727832 0.0000000 0.8516868 4 Li 0.8719756 0.0000000 -0.0974859 0.0000000 0.9565053 0.0000000 -0.0727832 0.0000000 0.8516868 5 Sr 2.4793550 0.0000000 0.0610728 0.0000000 2.6949417 0.0000000 0.0473215 0.0000000 2.3585381 6 Sr 2.4793550 0.0000000 0.0610728 0.0000000 2.6949417 0.0000000 0.0473215 0.0000000 2.3585381 7 Sr 2.4793550 0.0000000 -0.0610728 0.0000000 2.6949417 0.0000000 -0.0473215 0.0000000 2.3585381 8 Sr 2.4793550 0.0000000 -0.0610728 0.0000000 2.6949417 0.0000000 -0.0473215 0.0000000 2.3585381 9 Sb -3.3513306 0.0000000 -0.0998100 0.0000000 -3.6514469 0.0000000 0.0783022 0.0000000 -3.2102250 10 Sb -3.3513306 0.0000000 -0.0998100 0.0000000 -3.6514469 0.0000000 0.0783022 0.0000000 -3.2102250 11 Sb -3.3513306 0.0000000 0.0998100 0.0000000 -3.6514469 0.0000000 -0.0783022 0.0000000 -3.2102250 12 Sb -3.3513306 0.0000000 0.0998100 0.0000000 -3.6514469 0.0000000 -0.0783022 0.0000000 -3.2102250 ---------------------------------------------------------------------------- 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:32:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:32:07]------------------------- 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 7.951955529999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.799546749999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.362229310000000 Atomic positions (fractional): 1 Li 0.84073318486303 0.75000000000000 0.92356967744487 6.941 2 Li 0.15926681513697 0.25000000000000 0.07643032255513 6.941 3 Li 0.34073318486303 0.75000000000000 0.57643032255513 6.941 4 Li 0.65926681513697 0.25000000000000 0.42356967744487 6.941 5 Sr 0.99709791938660 0.75000000000000 0.29247859778204 87.620 6 Sr 0.00290208061340 0.25000000000000 0.70752140221796 87.620 7 Sr 0.49709791938660 0.75000000000000 0.20752140221796 87.620 8 Sr 0.50290208061340 0.25000000000000 0.79247859778204 87.620 9 Sb 0.77868630177573 0.25000000000000 0.09346456982006 121.760 10 Sb 0.22131369822427 0.75000000000000 0.90653543017994 121.760 11 Sb 0.27868630177573 0.25000000000000 0.40653543017994 121.760 12 Sb 0.72131369822427 0.75000000000000 0.59346456982006 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.903911059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.398640249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.724458620000000 Atomic positions (fractional): 1 Li 0.42036659243151 0.25000000000000 0.46178483872244 6.941 > 1 2 Li 0.92036659243151 0.25000000000000 0.46178483872244 6.941 > 1 3 Li 0.42036659243151 0.58333333333333 0.46178483872244 6.941 > 1 4 Li 0.92036659243151 0.58333333333333 0.46178483872244 6.941 > 1 5 Li 0.42036659243151 0.91666666666667 0.46178483872244 6.941 > 1 6 Li 0.92036659243151 0.91666666666667 0.46178483872244 6.941 > 1 7 Li 0.42036659243151 0.25000000000000 0.96178483872244 6.941 > 1 8 Li 0.92036659243151 0.25000000000000 0.96178483872244 6.941 > 1 9 Li 0.42036659243151 0.58333333333333 0.96178483872244 6.941 > 1 10 Li 0.92036659243151 0.58333333333333 0.96178483872244 6.941 > 1 11 Li 0.42036659243151 0.91666666666667 0.96178483872244 6.941 > 1 12 Li 0.92036659243151 0.91666666666667 0.96178483872244 6.941 > 1 13 Li 0.07963340756849 0.08333333333333 0.03821516127756 6.941 > 13 14 Li 0.57963340756849 0.08333333333333 0.03821516127756 6.941 > 13 15 Li 0.07963340756849 0.41666666666667 0.03821516127756 6.941 > 13 16 Li 0.57963340756849 0.41666666666667 0.03821516127756 6.941 > 13 17 Li 0.07963340756849 0.75000000000000 0.03821516127756 6.941 > 13 18 Li 0.57963340756849 0.75000000000000 0.03821516127756 6.941 > 13 19 Li 0.07963340756849 0.08333333333333 0.53821516127756 6.941 > 13 20 Li 0.57963340756849 0.08333333333333 0.53821516127756 6.941 > 13 21 Li 0.07963340756849 0.41666666666667 0.53821516127756 6.941 > 13 22 Li 0.57963340756849 0.41666666666667 0.53821516127756 6.941 > 13 23 Li 0.07963340756849 0.75000000000000 0.53821516127756 6.941 > 13 24 Li 0.57963340756849 0.75000000000000 0.53821516127756 6.941 > 13 25 Li 0.17036659243151 0.25000000000000 0.28821516127756 6.941 > 25 26 Li 0.67036659243151 0.25000000000000 0.28821516127756 6.941 > 25 27 Li 0.17036659243151 0.58333333333333 0.28821516127756 6.941 > 25 28 Li 0.67036659243151 0.58333333333333 0.28821516127756 6.941 > 25 29 Li 0.17036659243151 0.91666666666667 0.28821516127756 6.941 > 25 30 Li 0.67036659243151 0.91666666666667 0.28821516127756 6.941 > 25 31 Li 0.17036659243151 0.25000000000000 0.78821516127756 6.941 > 25 32 Li 0.67036659243151 0.25000000000000 0.78821516127756 6.941 > 25 33 Li 0.17036659243151 0.58333333333333 0.78821516127756 6.941 > 25 34 Li 0.67036659243151 0.58333333333333 0.78821516127756 6.941 > 25 35 Li 0.17036659243151 0.91666666666667 0.78821516127756 6.941 > 25 36 Li 0.67036659243151 0.91666666666667 0.78821516127756 6.941 > 25 37 Li 0.32963340756849 0.08333333333333 0.21178483872244 6.941 > 37 38 Li 0.82963340756849 0.08333333333333 0.21178483872244 6.941 > 37 39 Li 0.32963340756849 0.41666666666667 0.21178483872244 6.941 > 37 40 Li 0.82963340756849 0.41666666666667 0.21178483872244 6.941 > 37 41 Li 0.32963340756849 0.75000000000000 0.21178483872244 6.941 > 37 42 Li 0.82963340756849 0.75000000000000 0.21178483872244 6.941 > 37 43 Li 0.32963340756849 0.08333333333333 0.71178483872244 6.941 > 37 44 Li 0.82963340756849 0.08333333333333 0.71178483872244 6.941 > 37 45 Li 0.32963340756849 0.41666666666667 0.71178483872244 6.941 > 37 46 Li 0.82963340756849 0.41666666666667 0.71178483872244 6.941 > 37 47 Li 0.32963340756849 0.75000000000000 0.71178483872244 6.941 > 37 48 Li 0.82963340756849 0.75000000000000 0.71178483872244 6.941 > 37 49 Sr 0.49854895969330 0.25000000000000 0.14623929889102 87.620 > 49 50 Sr 0.99854895969330 0.25000000000000 0.14623929889102 87.620 > 49 51 Sr 0.49854895969330 0.58333333333333 0.14623929889102 87.620 > 49 52 Sr 0.99854895969330 0.58333333333333 0.14623929889102 87.620 > 49 53 Sr 0.49854895969330 0.91666666666667 0.14623929889102 87.620 > 49 54 Sr 0.99854895969330 0.91666666666667 0.14623929889102 87.620 > 49 55 Sr 0.49854895969330 0.25000000000000 0.64623929889102 87.620 > 49 56 Sr 0.99854895969330 0.25000000000000 0.64623929889102 87.620 > 49 57 Sr 0.49854895969330 0.58333333333333 0.64623929889102 87.620 > 49 58 Sr 0.99854895969330 0.58333333333333 0.64623929889102 87.620 > 49 59 Sr 0.49854895969330 0.91666666666667 0.64623929889102 87.620 > 49 60 Sr 0.99854895969330 0.91666666666667 0.64623929889102 87.620 > 49 61 Sr 0.00145104030670 0.08333333333333 0.35376070110898 87.620 > 61 62 Sr 0.50145104030670 0.08333333333333 0.35376070110898 87.620 > 61 63 Sr 0.00145104030670 0.41666666666667 0.35376070110898 87.620 > 61 64 Sr 0.50145104030670 0.41666666666667 0.35376070110898 87.620 > 61 65 Sr 0.00145104030670 0.75000000000000 0.35376070110898 87.620 > 61 66 Sr 0.50145104030670 0.75000000000000 0.35376070110898 87.620 > 61 67 Sr 0.00145104030670 0.08333333333333 0.85376070110898 87.620 > 61 68 Sr 0.50145104030670 0.08333333333333 0.85376070110898 87.620 > 61 69 Sr 0.00145104030670 0.41666666666667 0.85376070110898 87.620 > 61 70 Sr 0.50145104030670 0.41666666666667 0.85376070110898 87.620 > 61 71 Sr 0.00145104030670 0.75000000000000 0.85376070110898 87.620 > 61 72 Sr 0.50145104030670 0.75000000000000 0.85376070110898 87.620 > 61 73 Sr 0.24854895969330 0.25000000000000 0.10376070110898 87.620 > 73 74 Sr 0.74854895969330 0.25000000000000 0.10376070110898 87.620 > 73 75 Sr 0.24854895969330 0.58333333333333 0.10376070110898 87.620 > 73 76 Sr 0.74854895969330 0.58333333333333 0.10376070110898 87.620 > 73 77 Sr 0.24854895969330 0.91666666666667 0.10376070110898 87.620 > 73 78 Sr 0.74854895969330 0.91666666666667 0.10376070110898 87.620 > 73 79 Sr 0.24854895969330 0.25000000000000 0.60376070110898 87.620 > 73 80 Sr 0.74854895969330 0.25000000000000 0.60376070110898 87.620 > 73 81 Sr 0.24854895969330 0.58333333333333 0.60376070110898 87.620 > 73 82 Sr 0.74854895969330 0.58333333333333 0.60376070110898 87.620 > 73 83 Sr 0.24854895969330 0.91666666666667 0.60376070110898 87.620 > 73 84 Sr 0.74854895969330 0.91666666666667 0.60376070110898 87.620 > 73 85 Sr 0.25145104030670 0.08333333333333 0.39623929889102 87.620 > 85 86 Sr 0.75145104030670 0.08333333333333 0.39623929889102 87.620 > 85 87 Sr 0.25145104030670 0.41666666666667 0.39623929889102 87.620 > 85 88 Sr 0.75145104030670 0.41666666666667 0.39623929889102 87.620 > 85 89 Sr 0.25145104030670 0.75000000000000 0.39623929889102 87.620 > 85 90 Sr 0.75145104030670 0.75000000000000 0.39623929889102 87.620 > 85 91 Sr 0.25145104030670 0.08333333333333 0.89623929889102 87.620 > 85 92 Sr 0.75145104030670 0.08333333333333 0.89623929889102 87.620 > 85 93 Sr 0.25145104030670 0.41666666666667 0.89623929889102 87.620 > 85 94 Sr 0.75145104030670 0.41666666666667 0.89623929889102 87.620 > 85 95 Sr 0.25145104030670 0.75000000000000 0.89623929889102 87.620 > 85 96 Sr 0.75145104030670 0.75000000000000 0.89623929889102 87.620 > 85 97 Sb 0.38934315088787 0.08333333333333 0.04673228491003 121.760 > 97 98 Sb 0.88934315088787 0.08333333333333 0.04673228491003 121.760 > 97 99 Sb 0.38934315088787 0.41666666666667 0.04673228491003 121.760 > 97 100 Sb 0.88934315088787 0.41666666666667 0.04673228491003 121.760 > 97 101 Sb 0.38934315088787 0.75000000000000 0.04673228491003 121.760 > 97 102 Sb 0.88934315088787 0.75000000000000 0.04673228491003 121.760 > 97 103 Sb 0.38934315088787 0.08333333333333 0.54673228491003 121.760 > 97 104 Sb 0.88934315088787 0.08333333333333 0.54673228491003 121.760 > 97 105 Sb 0.38934315088787 0.41666666666667 0.54673228491003 121.760 > 97 106 Sb 0.88934315088787 0.41666666666667 0.54673228491003 121.760 > 97 107 Sb 0.38934315088787 0.75000000000000 0.54673228491003 121.760 > 97 108 Sb 0.88934315088787 0.75000000000000 0.54673228491003 121.760 > 97 109 Sb 0.11065684911213 0.25000000000000 0.45326771508997 121.760 > 109 110 Sb 0.61065684911213 0.25000000000000 0.45326771508997 121.760 > 109 111 Sb 0.11065684911213 0.58333333333333 0.45326771508997 121.760 > 109 112 Sb 0.61065684911213 0.58333333333333 0.45326771508997 121.760 > 109 113 Sb 0.11065684911213 0.91666666666667 0.45326771508997 121.760 > 109 114 Sb 0.61065684911213 0.91666666666667 0.45326771508997 121.760 > 109 115 Sb 0.11065684911213 0.25000000000000 0.95326771508997 121.760 > 109 116 Sb 0.61065684911213 0.25000000000000 0.95326771508997 121.760 > 109 117 Sb 0.11065684911213 0.58333333333333 0.95326771508997 121.760 > 109 118 Sb 0.61065684911213 0.58333333333333 0.95326771508997 121.760 > 109 119 Sb 0.11065684911213 0.91666666666667 0.95326771508997 121.760 > 109 120 Sb 0.61065684911213 0.91666666666667 0.95326771508997 121.760 > 109 121 Sb 0.13934315088787 0.08333333333333 0.20326771508997 121.760 > 121 122 Sb 0.63934315088787 0.08333333333333 0.20326771508997 121.760 > 121 123 Sb 0.13934315088787 0.41666666666667 0.20326771508997 121.760 > 121 124 Sb 0.63934315088787 0.41666666666667 0.20326771508997 121.760 > 121 125 Sb 0.13934315088787 0.75000000000000 0.20326771508997 121.760 > 121 126 Sb 0.63934315088787 0.75000000000000 0.20326771508997 121.760 > 121 127 Sb 0.13934315088787 0.08333333333333 0.70326771508997 121.760 > 121 128 Sb 0.63934315088787 0.08333333333333 0.70326771508997 121.760 > 121 129 Sb 0.13934315088787 0.41666666666667 0.70326771508997 121.760 > 121 130 Sb 0.63934315088787 0.41666666666667 0.70326771508997 121.760 > 121 131 Sb 0.13934315088787 0.75000000000000 0.70326771508997 121.760 > 121 132 Sb 0.63934315088787 0.75000000000000 0.70326771508997 121.760 > 121 133 Sb 0.36065684911213 0.25000000000000 0.29673228491003 121.760 > 133 134 Sb 0.86065684911213 0.25000000000000 0.29673228491003 121.760 > 133 135 Sb 0.36065684911213 0.58333333333333 0.29673228491003 121.760 > 133 136 Sb 0.86065684911213 0.58333333333333 0.29673228491003 121.760 > 133 137 Sb 0.36065684911213 0.91666666666667 0.29673228491003 121.760 > 133 138 Sb 0.86065684911213 0.91666666666667 0.29673228491003 121.760 > 133 139 Sb 0.36065684911213 0.25000000000000 0.79673228491003 121.760 > 133 140 Sb 0.86065684911213 0.25000000000000 0.79673228491003 121.760 > 133 141 Sb 0.36065684911213 0.58333333333333 0.79673228491003 121.760 > 133 142 Sb 0.86065684911213 0.58333333333333 0.79673228491003 121.760 > 133 143 Sb 0.36065684911213 0.91666666666667 0.79673228491003 121.760 > 133 144 Sb 0.86065684911213 0.91666666666667 0.79673228491003 121.760 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.5978436 0.0000000 0.0000000 0.0000000 12.4659867 0.0000000 0.0000000 0.0000000 10.7424225 -------------------------- Born effective charges -------------------------- 1 Li 0.8719756 0.0000000 0.0974859 0.0000000 0.9565053 0.0000000 0.0727832 0.0000000 0.8516868 2 Li 0.8719756 0.0000000 0.0974859 0.0000000 0.9565053 0.0000000 0.0727832 0.0000000 0.8516868 3 Li 0.8719756 0.0000000 -0.0974859 0.0000000 0.9565053 0.0000000 -0.0727832 0.0000000 0.8516868 4 Li 0.8719756 0.0000000 -0.0974859 0.0000000 0.9565053 0.0000000 -0.0727832 0.0000000 0.8516868 5 Sr 2.4793550 0.0000000 0.0610728 0.0000000 2.6949417 0.0000000 0.0473215 0.0000000 2.3585381 6 Sr 2.4793550 0.0000000 0.0610728 0.0000000 2.6949417 0.0000000 0.0473215 0.0000000 2.3585381 7 Sr 2.4793550 0.0000000 -0.0610728 0.0000000 2.6949417 0.0000000 -0.0473215 0.0000000 2.3585381 8 Sr 2.4793550 0.0000000 -0.0610728 0.0000000 2.6949417 0.0000000 -0.0473215 0.0000000 2.3585381 9 Sb -3.3513306 0.0000000 -0.0998100 0.0000000 -3.6514469 0.0000000 0.0783022 0.0000000 -3.2102250 10 Sb -3.3513306 0.0000000 -0.0998100 0.0000000 -3.6514469 0.0000000 0.0783022 0.0000000 -3.2102250 11 Sb -3.3513306 0.0000000 0.0998100 0.0000000 -3.6514469 0.0000000 -0.0783022 0.0000000 -3.2102250 12 Sb -3.3513306 0.0000000 0.0998100 0.0000000 -3.6514469 0.0000000 -0.0783022 0.0000000 -3.2102250 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) 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 ... [ 6 10 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: 0.61, Number of G-points: 291, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 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 1.865 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 7.041 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 9.641 ( 0.000 0.000 0.000) 0.000 9.865 ( 0.000 0.000 0.000) 0.000 9.899 ( 0.000 0.000 0.000) 0.000 9.902 ( 0.000 0.000 0.000) 0.000 10.016 ( 0.000 0.000 0.000) 0.000 10.026 ( 0.000 0.000 0.000) 0.000 10.068 ( 0.000 0.000 0.000) 0.000 10.077 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 23.826 0.000 0.000) 23.826 0.554 ( 25.865 0.000 0.000) 25.865 0.832 ( 38.744 0.000 0.000) 38.744 1.809 ( -5.429 0.000 0.000) 5.429 2.269 ( -3.461 0.000 0.000) 3.461 2.276 ( -14.699 0.000 0.000) 14.699 2.345 ( -7.533 0.000 0.000) 7.533 2.378 ( 1.851 0.000 0.000) 1.851 2.504 ( 1.997 0.000 0.000) 1.997 2.684 ( -1.857 0.000 0.000) 1.857 2.806 ( 4.214 0.000 0.000) 4.214 2.828 ( 5.553 0.000 0.000) 5.553 2.829 ( 5.040 0.000 0.000) 5.040 2.978 ( -7.843 0.000 0.000) 7.843 3.032 ( 6.642 0.000 0.000) 6.642 3.060 ( -0.067 0.000 0.000) 0.067 3.174 ( 0.298 0.000 0.000) 0.298 3.190 ( -7.981 0.000 0.000) 7.981 3.223 ( 3.349 0.000 0.000) 3.349 3.403 ( -0.957 0.000 0.000) 0.957 3.519 ( -4.000 0.000 0.000) 4.000 3.629 ( -4.477 0.000 0.000) 4.477 4.245 ( 3.477 0.000 0.000) 3.477 4.247 ( 1.596 0.000 0.000) 1.596 6.839 ( 0.734 0.000 0.000) 0.734 7.025 ( -1.409 0.000 0.000) 1.409 7.302 ( 3.700 0.000 0.000) 3.700 7.423 ( 2.477 0.000 0.000) 2.477 9.654 ( 1.180 0.000 0.000) 1.180 9.833 ( -2.473 0.000 0.000) 2.473 9.899 ( 0.032 0.000 0.000) 0.032 9.902 ( 0.010 0.000 0.000) 0.010 10.019 ( 0.315 0.000 0.000) 0.315 10.059 ( 2.717 0.000 0.000) 2.717 10.064 ( -0.325 0.000 0.000) 0.325 10.114 ( 2.781 0.000 0.000) 2.781 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 20.583 0.000 0.000) 20.583 1.074 ( 23.587 0.000 0.000) 23.587 1.579 ( 19.427 0.000 0.000) 19.427 1.668 ( 4.772 0.000 0.000) 4.772 1.937 ( -17.585 0.000 0.000) 17.585 2.191 ( -3.703 0.000 0.000) 3.703 2.200 ( -5.481 0.000 0.000) 5.481 2.432 ( 3.222 0.000 0.000) 3.222 2.562 ( 4.393 0.000 0.000) 4.393 2.601 ( -4.555 0.000 0.000) 4.555 2.727 ( -16.107 0.000 0.000) 16.107 2.912 ( -4.085 0.000 0.000) 4.085 2.928 ( 6.109 0.000 0.000) 6.109 2.946 ( 4.769 0.000 0.000) 4.769 2.979 ( -4.957 0.000 0.000) 4.957 3.053 ( -0.788 0.000 0.000) 0.788 3.175 ( 6.543 0.000 0.000) 6.543 3.190 ( 1.872 0.000 0.000) 1.872 3.310 ( 4.591 0.000 0.000) 4.591 3.368 ( -2.507 0.000 0.000) 2.507 3.423 ( -5.468 0.000 0.000) 5.468 3.515 ( -5.756 0.000 0.000) 5.756 4.287 ( 1.895 0.000 0.000) 1.895 4.304 ( 1.757 0.000 0.000) 1.757 6.872 ( 2.397 0.000 0.000) 2.397 6.986 ( -2.247 0.000 0.000) 2.247 7.391 ( 4.231 0.000 0.000) 4.231 7.468 ( 1.200 0.000 0.000) 1.200 9.687 ( 1.892 0.000 0.000) 1.892 9.779 ( -2.481 0.000 0.000) 2.481 9.900 ( 0.050 0.000 0.000) 0.050 9.902 ( -0.011 0.000 0.000) 0.011 10.029 ( 0.561 0.000 0.000) 0.561 10.055 ( -0.568 0.000 0.000) 0.568 10.125 ( 3.128 0.000 0.000) 3.128 10.165 ( 1.668 0.000 0.000) 1.668 ======================= Grid point 3 (4/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -15.502 0.000 0.000) 15.502 1.364 ( 15.502 0.000 0.000) 15.502 1.538 ( -20.590 0.000 0.000) 20.590 1.538 ( 20.590 0.000 0.000) 20.590 2.138 ( -0.580 0.000 0.000) 0.580 2.138 ( 0.580 0.000 0.000) 0.580 2.271 ( -26.568 0.000 0.000) 26.568 2.271 ( 26.568 0.000 0.000) 26.568 2.509 ( -4.099 0.000 0.000) 4.099 2.509 ( 4.099 0.000 0.000) 4.099 2.704 ( -9.100 0.000 0.000) 9.100 2.704 ( 9.100 0.000 0.000) 9.100 2.997 ( -0.007 0.000 0.000) 0.007 2.997 ( 0.007 0.000 0.000) 0.007 3.021 ( -2.442 0.000 0.000) 2.442 3.021 ( 2.442 0.000 0.000) 2.442 3.284 ( -6.840 0.000 0.000) 6.840 3.284 ( 6.840 0.000 0.000) 6.840 3.293 ( -4.641 0.000 0.000) 4.641 3.293 ( 4.641 0.000 0.000) 4.641 3.407 ( -4.674 0.000 0.000) 4.674 3.407 ( 4.674 0.000 0.000) 4.674 4.315 ( -0.614 0.000 0.000) 0.614 4.315 ( 0.614 0.000 0.000) 0.614 6.931 ( -2.926 0.000 0.000) 2.926 6.931 ( 2.926 0.000 0.000) 2.926 7.460 ( -2.016 0.000 0.000) 2.016 7.460 ( 2.016 0.000 0.000) 2.016 9.730 ( -2.190 0.000 0.000) 2.190 9.730 ( 2.190 0.000 0.000) 2.190 9.901 ( -0.041 0.000 0.000) 0.041 9.901 ( 0.041 0.000 0.000) 0.041 10.042 ( -0.657 0.000 0.000) 0.657 10.042 ( 0.657 0.000 0.000) 0.657 10.173 ( -1.068 0.000 0.000) 1.068 10.173 ( 1.068 0.000 0.000) 1.068 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 25.545 0.000) 25.545 0.575 ( 0.000 27.214 0.000) 27.214 0.830 ( 0.000 39.179 0.000) 39.179 1.884 ( 0.000 1.727 0.000) 1.727 2.332 ( 0.000 1.314 0.000) 1.314 2.367 ( 0.000 -1.123 0.000) 1.123 2.440 ( 0.000 -0.874 0.000) 0.874 2.510 ( 0.000 -0.496 0.000) 0.496 2.511 ( 0.000 5.788 0.000) 5.788 2.638 ( 0.000 3.880 0.000) 3.880 2.719 ( 0.000 -3.643 0.000) 3.643 2.765 ( 0.000 -0.167 0.000) 0.167 2.869 ( 0.000 4.797 0.000) 4.797 2.898 ( 0.000 -3.324 0.000) 3.324 3.001 ( 0.000 -1.196 0.000) 1.196 3.053 ( 0.000 -0.802 0.000) 0.802 3.153 ( 0.000 7.368 0.000) 7.368 3.189 ( 0.000 0.317 0.000) 0.317 3.285 ( 0.000 1.203 0.000) 1.203 3.398 ( 0.000 0.335 0.000) 0.335 3.557 ( 0.000 -1.193 0.000) 1.193 3.655 ( 0.000 -2.388 0.000) 2.388 4.165 ( 0.000 -3.095 0.000) 3.095 4.332 ( 0.000 -2.862 0.000) 2.862 6.851 ( 0.000 1.552 0.000) 1.552 6.853 ( 0.000 0.288 0.000) 0.288 7.038 ( 0.000 -0.325 0.000) 0.325 7.355 ( 0.000 -3.356 0.000) 3.356 9.642 ( 0.000 0.018 0.000) 0.018 9.850 ( 0.000 -1.427 0.000) 1.427 9.892 ( 0.000 -1.197 0.000) 1.197 9.914 ( 0.000 0.643 0.000) 0.643 10.012 ( 0.000 -0.716 0.000) 0.716 10.043 ( 0.000 -2.665 0.000) 2.665 10.047 ( 0.000 2.739 0.000) 2.739 10.405 ( 0.000 -0.662 0.000) 0.662 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 16.810 15.690 0.000) 22.995 0.760 ( 15.021 19.478 0.000) 24.597 1.189 ( 26.749 27.154 0.000) 38.116 1.826 ( -4.943 1.996 0.000) 5.330 2.263 ( -3.540 -0.484 0.000) 3.573 2.301 ( -13.478 1.972 0.000) 13.621 2.346 ( -7.744 0.242 0.000) 7.747 2.413 ( 2.141 1.802 0.000) 2.799 2.525 ( 0.713 3.816 0.000) 3.882 2.685 ( 0.268 -0.323 0.000) 0.420 2.769 ( 0.459 -3.682 0.000) 3.710 2.801 ( 4.676 -0.026 0.000) 4.676 2.889 ( 7.542 3.387 0.000) 8.268 2.969 ( -6.916 -0.899 0.000) 6.974 3.016 ( 5.903 -0.527 0.000) 5.927 3.047 ( 0.802 -2.903 0.000) 3.012 3.172 ( 1.827 3.336 0.000) 3.803 3.208 ( -7.651 1.596 0.000) 7.816 3.214 ( 1.980 2.432 0.000) 3.136 3.482 ( 4.054 2.045 0.000) 4.541 3.521 ( -2.776 0.109 0.000) 2.778 3.609 ( -4.028 -1.863 0.000) 4.438 4.197 ( 2.249 -4.520 0.000) 5.049 4.217 ( -5.122 -2.862 0.000) 5.868 6.861 ( 1.089 1.989 0.000) 2.268 6.957 ( 2.375 -4.287 0.000) 4.901 7.161 ( 10.164 -4.729 0.000) 11.210 7.385 ( 2.435 -3.426 0.000) 4.203 9.653 ( 1.030 -0.131 0.000) 1.038 9.817 ( -2.464 -1.495 0.000) 2.882 9.895 ( 0.215 -0.903 0.000) 0.928 9.913 ( -0.076 0.721 0.000) 0.725 10.040 ( 2.502 -1.140 0.000) 2.749 10.051 ( 0.460 2.830 0.000) 2.867 10.081 ( 2.823 -2.683 0.000) 3.894 10.248 ( -8.207 7.669 0.000) 11.232 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 16.856 11.198 0.000) 20.236 1.130 ( 21.320 6.106 0.000) 22.177 1.676 ( -8.067 4.708 0.000) 9.340 1.793 ( 27.920 14.878 0.000) 31.637 1.971 ( -17.367 2.870 0.000) 17.603 2.191 ( -3.244 0.048 0.000) 3.245 2.207 ( -5.187 0.800 0.000) 5.248 2.463 ( 2.833 1.670 0.000) 3.288 2.568 ( 4.094 1.955 0.000) 4.537 2.611 ( -4.848 0.745 0.000) 4.905 2.742 ( -12.695 0.748 0.000) 12.717 2.854 ( 3.171 -3.482 0.000) 4.709 2.929 ( 5.695 -0.013 0.000) 5.695 2.973 ( -12.151 1.399 0.000) 12.232 3.027 ( 4.187 4.221 0.000) 5.946 3.041 ( -0.271 -1.626 0.000) 1.648 3.152 ( 6.131 -1.165 0.000) 6.240 3.202 ( 1.654 1.116 0.000) 1.995 3.269 ( 2.314 1.847 0.000) 2.961 3.439 ( -5.868 0.311 0.000) 5.876 3.502 ( -1.304 6.596 0.000) 6.724 3.520 ( -3.252 0.872 0.000) 3.367 4.184 ( 1.043 -8.850 0.000) 8.911 4.230 ( 0.545 -6.909 0.000) 6.930 6.898 ( 2.295 2.347 0.000) 3.283 6.971 ( -0.409 -0.825 0.000) 0.921 7.334 ( 6.126 -4.215 0.000) 7.436 7.430 ( 1.267 -3.368 0.000) 3.599 9.682 ( 1.663 -0.504 0.000) 1.737 9.765 ( -2.340 -1.319 0.000) 2.687 9.900 ( 0.250 -0.413 0.000) 0.483 9.910 ( -0.205 0.475 0.000) 0.517 10.065 ( 0.881 3.216 0.000) 3.334 10.101 ( 2.843 -1.829 0.000) 3.380 10.134 ( 1.768 -2.634 0.000) 3.172 10.136 ( -3.177 5.881 0.000) 6.685 ======================= Grid point 10 (8/96) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -10.741 5.491 0.000) 12.063 1.423 ( 10.741 5.491 0.000) 12.063 1.588 ( -17.247 4.582 0.000) 17.846 1.588 ( 17.247 4.582 0.000) 17.846 2.149 ( -0.238 0.931 0.000) 0.961 2.149 ( 0.238 0.931 0.000) 0.961 2.347 ( -22.751 7.162 0.000) 23.852 2.347 ( 22.751 7.162 0.000) 23.852 2.536 ( -4.249 1.519 0.000) 4.513 2.536 ( 4.249 1.519 0.000) 4.513 2.709 ( -9.428 1.308 0.000) 9.518 2.709 ( 9.428 1.308 0.000) 9.518 2.947 ( -2.731 -3.385 0.000) 4.349 2.947 ( 2.731 -3.385 0.000) 4.349 3.068 ( -0.607 2.667 0.000) 2.735 3.068 ( 0.607 2.667 0.000) 2.735 3.250 ( -1.133 0.498 0.000) 1.237 3.250 ( 1.133 0.498 0.000) 1.237 3.302 ( -4.644 -0.653 0.000) 4.690 3.302 ( 4.644 -0.653 0.000) 4.690 3.482 ( -0.341 4.954 0.000) 4.966 3.482 ( 0.341 4.954 0.000) 4.966 4.218 ( -1.475 -8.911 0.000) 9.032 4.218 ( 1.475 -8.911 0.000) 9.032 6.946 ( -1.960 1.461 0.000) 2.444 6.946 ( 1.960 1.461 0.000) 2.444 7.422 ( -2.240 -3.322 0.000) 4.007 7.422 ( 2.240 -3.322 0.000) 4.007 9.720 ( -1.967 -0.951 0.000) 2.185 9.720 ( 1.967 -0.951 0.000) 2.185 9.905 ( -0.253 0.050 0.000) 0.258 9.905 ( 0.253 0.050 0.000) 0.258 10.089 ( -1.500 3.984 0.000) 4.257 10.089 ( 1.500 3.984 0.000) 4.257 10.144 ( -0.871 -2.310 0.000) 2.469 10.144 ( 0.871 -2.310 0.000) 2.469 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.000 24.284 0.000) 24.284 1.125 ( 0.000 25.371 0.000) 25.371 1.609 ( 0.000 33.995 0.000) 33.995 1.939 ( 0.000 4.557 0.000) 4.557 2.304 ( 0.000 -4.246 0.000) 4.246 2.376 ( 0.000 2.980 0.000) 2.980 2.416 ( 0.000 -1.330 0.000) 1.330 2.499 ( 0.000 -1.220 0.000) 1.220 2.618 ( 0.000 -4.714 0.000) 4.714 2.699 ( 0.000 10.875 0.000) 10.875 2.711 ( 0.000 0.788 0.000) 0.788 2.757 ( 0.000 -0.765 0.000) 0.765 2.842 ( 0.000 0.199 0.000) 0.199 2.931 ( 0.000 -1.448 0.000) 1.448 2.978 ( 0.000 -0.790 0.000) 0.790 3.073 ( 0.000 4.056 0.000) 4.056 3.198 ( 0.000 0.577 0.000) 0.577 3.311 ( 0.000 1.185 0.000) 1.185 3.329 ( 0.000 8.185 0.000) 8.185 3.410 ( 0.000 1.131 0.000) 1.131 3.524 ( 0.000 -1.921 0.000) 1.921 3.596 ( 0.000 -2.626 0.000) 2.626 4.072 ( 0.000 -5.657 0.000) 5.657 4.241 ( 0.000 -5.906 0.000) 5.906 6.863 ( 0.000 0.665 0.000) 0.665 6.895 ( 0.000 2.578 0.000) 2.578 7.028 ( 0.000 -0.687 0.000) 0.687 7.269 ( 0.000 -4.438 0.000) 4.438 9.640 ( 0.000 -0.243 0.000) 0.243 9.807 ( 0.000 -2.660 0.000) 2.660 9.830 ( 0.000 -4.492 0.000) 4.492 9.874 ( 0.000 -4.892 0.000) 4.892 10.025 ( 0.000 1.927 0.000) 1.927 10.028 ( 0.000 1.963 0.000) 1.963 10.116 ( 0.000 3.603 0.000) 3.603 10.383 ( 0.000 -1.442 0.000) 1.442 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 6.379 21.234 0.000) 22.172 1.209 ( 7.451 22.283 0.000) 23.496 1.791 ( 13.727 24.592 0.000) 28.164 1.904 ( -1.589 9.477 0.000) 9.610 2.241 ( -3.023 -1.723 0.000) 3.479 2.334 ( -9.478 0.867 0.000) 9.518 2.355 ( -8.475 0.127 0.000) 8.475 2.436 ( 2.644 1.254 0.000) 2.926 2.658 ( 4.452 -2.827 0.000) 5.274 2.661 ( -1.946 7.360 0.000) 7.613 2.684 ( -3.555 -3.403 0.000) 4.921 2.813 ( 4.699 1.195 0.000) 4.849 2.907 ( -3.410 -2.558 0.000) 4.263 2.955 ( 7.747 0.795 0.000) 7.788 3.010 ( 1.526 -0.156 0.000) 1.534 3.068 ( 1.214 4.729 0.000) 4.883 3.194 ( 0.110 0.179 0.000) 0.210 3.250 ( -6.135 2.255 0.000) 6.536 3.349 ( 1.654 7.348 0.000) 7.532 3.487 ( 6.100 -0.517 0.000) 6.121 3.519 ( -1.149 -0.397 0.000) 1.215 3.560 ( -2.649 -2.387 0.000) 3.565 4.069 ( -0.538 -7.346 0.000) 7.366 4.128 ( -8.956 -5.632 0.000) 10.580 6.914 ( 3.423 -0.185 0.000) 3.428 6.916 ( 1.867 3.093 0.000) 3.613 7.102 ( 6.600 -1.953 0.000) 6.883 7.298 ( 2.431 -4.422 0.000) 5.046 9.647 ( 0.679 -0.442 0.000) 0.810 9.772 ( -2.340 -2.747 0.000) 3.609 9.839 ( 0.763 -4.390 0.000) 4.456 9.890 ( 0.620 -3.863 0.000) 3.912 10.043 ( 1.632 1.582 0.000) 2.272 10.051 ( 1.933 0.966 0.000) 2.162 10.124 ( 0.697 3.705 0.000) 3.770 10.327 ( -4.345 1.131 0.000) 4.490 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 13.896 12.953 0.000) 18.996 1.404 ( 10.185 16.010 0.000) 18.975 1.785 ( -5.650 5.938 0.000) 8.196 2.037 ( -15.831 3.114 0.000) 16.135 2.186 ( 8.155 8.918 0.000) 12.085 2.199 ( 8.953 12.442 0.000) 15.328 2.236 ( -4.639 1.907 0.000) 5.016 2.478 ( 2.205 0.609 0.000) 2.288 2.607 ( -3.398 -1.863 0.000) 3.875 2.657 ( 1.977 5.514 0.000) 5.857 2.721 ( -3.832 -3.418 0.000) 5.135 2.805 ( 0.423 0.288 0.000) 0.512 2.907 ( 2.133 -2.407 0.000) 3.216 3.038 ( -10.631 4.582 0.000) 11.577 3.046 ( 3.564 3.056 0.000) 4.695 3.118 ( 1.360 3.576 0.000) 3.825 3.151 ( 7.996 1.058 0.000) 8.065 3.200 ( 0.494 -0.923 0.000) 1.047 3.381 ( 0.539 6.783 0.000) 6.805 3.420 ( -6.981 -1.266 0.000) 7.095 3.547 ( 0.490 1.180 0.000) 1.277 3.588 ( 1.657 1.383 0.000) 2.158 3.965 ( -4.208 -11.219 0.000) 11.982 4.039 ( -2.428 -10.677 0.000) 10.950 6.963 ( 2.205 3.611 0.000) 4.231 6.974 ( 2.056 1.182 0.000) 2.371 7.250 ( 6.332 -3.579 0.000) 7.273 7.346 ( 1.518 -4.197 0.000) 4.463 9.666 ( 1.106 -0.968 0.000) 1.470 9.727 ( -1.900 -2.281 0.000) 2.968 9.857 ( 0.938 -3.959 0.000) 4.069 9.890 ( -0.436 -3.166 0.000) 3.196 10.083 ( 1.902 0.688 0.000) 2.023 10.093 ( 1.697 -0.157 0.000) 1.705 10.145 ( 1.285 3.902 0.000) 4.108 10.239 ( -3.627 3.507 0.000) 5.045 ======================= Grid point 17 (12/96) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -1.584 9.035 0.000) 9.173 1.579 ( 1.584 9.035 0.000) 9.173 1.719 ( -9.611 7.860 0.000) 12.415 1.719 ( 9.611 7.860 0.000) 12.415 2.176 ( -0.818 1.593 0.000) 1.791 2.176 ( 0.818 1.593 0.000) 1.791 2.536 ( -12.173 8.848 0.000) 15.049 2.536 ( 12.173 8.848 0.000) 15.049 2.540 ( -3.364 -0.715 0.000) 3.439 2.540 ( 3.364 -0.715 0.000) 3.439 2.778 ( -10.487 5.112 0.000) 11.667 2.778 ( 10.487 5.112 0.000) 11.667 2.881 ( -3.327 -1.728 0.000) 3.749 2.881 ( 3.327 -1.728 0.000) 3.749 3.127 ( -1.443 3.122 0.000) 3.439 3.127 ( 1.443 3.122 0.000) 3.439 3.253 ( -4.800 -2.240 0.000) 5.297 3.253 ( 4.800 -2.240 0.000) 5.297 3.332 ( -4.710 4.635 0.000) 6.608 3.332 ( 4.710 4.635 0.000) 6.608 3.566 ( -1.582 2.748 0.000) 3.171 3.566 ( 1.582 2.748 0.000) 3.171 3.974 ( -3.181 -13.656 0.000) 14.022 3.974 ( 3.181 -13.656 0.000) 14.022 6.992 ( -0.367 2.926 0.000) 2.949 6.992 ( 0.367 2.926 0.000) 2.949 7.342 ( -2.220 -3.896 0.000) 4.484 7.342 ( 2.220 -3.896 0.000) 4.484 9.693 ( -1.395 -1.638 0.000) 2.152 9.693 ( 1.395 -1.638 0.000) 2.152 9.876 ( -0.842 -3.396 0.000) 3.499 9.876 ( 0.842 -3.396 0.000) 3.499 10.109 ( -0.300 -0.109 0.000) 0.319 10.109 ( 0.300 -0.109 0.000) 0.319 10.180 ( -2.129 3.989 0.000) 4.521 10.180 ( 2.129 3.989 0.000) 4.521 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 0.000 21.692 0.000) 21.692 1.624 ( 0.000 22.221 0.000) 22.221 1.935 ( 0.000 2.990 0.000) 2.990 2.208 ( 0.000 -4.557 0.000) 4.557 2.348 ( 0.000 25.379 0.000) 25.379 2.385 ( 0.000 -1.684 0.000) 1.684 2.415 ( 0.000 -5.881 0.000) 5.881 2.465 ( 0.000 8.211 0.000) 8.211 2.584 ( 0.000 0.800 0.000) 0.800 2.662 ( 0.000 -3.205 0.000) 3.205 2.726 ( 0.000 -2.159 0.000) 2.159 2.838 ( 0.000 -6.479 0.000) 6.479 2.865 ( 0.000 1.372 0.000) 1.372 2.909 ( 0.000 3.903 0.000) 3.903 3.035 ( 0.000 9.417 0.000) 9.417 3.139 ( 0.000 0.283 0.000) 0.283 3.217 ( 0.000 1.400 0.000) 1.400 3.335 ( 0.000 1.214 0.000) 1.214 3.395 ( 0.000 -0.059 0.000) 0.059 3.478 ( 0.000 -2.110 0.000) 2.110 3.502 ( 0.000 4.858 0.000) 4.858 3.581 ( 0.000 1.631 0.000) 1.631 3.944 ( 0.000 -6.193 0.000) 6.193 4.086 ( 0.000 -8.998 0.000) 8.998 6.882 ( 0.000 1.144 0.000) 1.144 6.953 ( 0.000 2.878 0.000) 2.878 7.009 ( 0.000 -1.115 0.000) 1.115 7.183 ( 0.000 -3.666 0.000) 3.666 9.631 ( 0.000 -0.584 0.000) 0.584 9.731 ( 0.000 -4.525 0.000) 4.525 9.743 ( 0.000 -3.272 0.000) 3.272 9.757 ( 0.000 -5.444 0.000) 5.444 10.079 ( 0.000 3.048 0.000) 3.048 10.090 ( 0.000 3.382 0.000) 3.382 10.183 ( 0.000 2.516 0.000) 2.516 10.344 ( 0.000 -2.323 0.000) 2.323 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 1.703 20.115 0.000) 20.187 1.658 ( 3.133 20.347 0.000) 20.587 1.940 ( -0.337 3.267 0.000) 3.284 2.183 ( -1.033 -2.625 0.000) 2.821 2.314 ( -8.649 -2.603 0.000) 9.032 2.360 ( -2.536 0.205 0.000) 2.544 2.428 ( 6.109 18.896 0.000) 19.858 2.496 ( 2.801 10.537 0.000) 10.903 2.567 ( -2.042 -4.151 0.000) 4.626 2.650 ( 0.063 -1.253 0.000) 1.254 2.745 ( 2.225 -0.165 0.000) 2.231 2.838 ( -0.317 -3.277 0.000) 3.293 2.852 ( -1.767 2.066 0.000) 2.718 2.980 ( 6.047 0.980 0.000) 6.126 3.069 ( 3.030 6.190 0.000) 6.892 3.126 ( -0.717 -0.582 0.000) 0.923 3.203 ( -0.864 1.272 0.000) 1.537 3.299 ( -3.556 2.541 0.000) 4.371 3.415 ( 2.195 -1.139 0.000) 2.473 3.501 ( 1.403 -1.534 0.000) 2.079 3.525 ( 1.781 3.603 0.000) 4.020 3.546 ( -2.914 1.975 0.000) 3.520 3.913 ( -2.939 -7.052 0.000) 7.640 3.983 ( -9.077 -8.276 0.000) 12.283 6.930 ( 3.899 1.377 0.000) 4.135 6.983 ( 2.527 3.179 0.000) 4.061 7.065 ( 5.018 -1.660 0.000) 5.286 7.214 ( 2.644 -3.491 0.000) 4.380 9.634 ( 0.318 -0.749 0.000) 0.813 9.708 ( -1.833 -3.188 0.000) 3.677 9.738 ( 0.649 -4.724 0.000) 4.768 9.784 ( 0.999 -5.322 0.000) 5.415 10.093 ( 1.225 2.918 0.000) 3.165 10.101 ( 0.982 3.130 0.000) 3.280 10.192 ( 0.791 2.531 0.000) 2.651 10.323 ( -1.768 -1.246 0.000) 2.163 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 6.476 15.089 0.000) 16.420 1.741 ( 4.181 15.660 0.000) 16.208 1.913 ( -1.765 6.044 0.000) 6.297 2.097 ( -11.157 2.802 0.000) 11.503 2.181 ( 0.531 -0.914 0.000) 1.057 2.280 ( -4.486 1.956 0.000) 4.894 2.491 ( 0.955 1.402 0.000) 1.696 2.527 ( -0.953 -5.357 0.000) 5.441 2.623 ( 5.267 15.260 0.000) 16.143 2.647 ( -1.309 -2.470 0.000) 2.795 2.792 ( 2.511 9.350 0.000) 9.681 2.847 ( 3.223 -2.628 0.000) 4.158 2.847 ( 1.785 2.797 0.000) 3.318 3.093 ( -0.949 -1.624 0.000) 1.881 3.137 ( 3.232 3.088 0.000) 4.470 3.149 ( 6.501 -1.794 0.000) 6.744 3.187 ( -0.678 1.906 0.000) 2.023 3.200 ( -4.290 5.547 0.000) 7.013 3.432 ( -5.634 2.637 0.000) 6.221 3.488 ( 3.182 1.092 0.000) 3.364 3.556 ( 1.967 -0.279 0.000) 1.987 3.562 ( 2.192 -2.428 0.000) 3.271 3.754 ( -11.003 -8.274 0.000) 13.767 3.822 ( -5.561 -9.098 0.000) 10.663 7.014 ( 3.539 2.397 0.000) 4.274 7.039 ( 2.304 3.567 0.000) 4.246 7.187 ( 5.621 -2.542 0.000) 6.169 7.269 ( 1.863 -3.127 0.000) 3.640 9.643 ( 0.505 -1.187 0.000) 1.290 9.676 ( -1.229 -2.425 0.000) 2.718 9.756 ( 1.004 -5.082 0.000) 5.181 9.791 ( -0.263 -5.462 0.000) 5.469 10.122 ( 1.282 2.577 0.000) 2.878 10.125 ( 1.092 2.575 0.000) 2.797 10.213 ( 1.238 2.447 0.000) 2.743 10.281 ( -2.030 0.666 0.000) 2.136 ======================= Grid point 24 (16/96) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -3.607 9.831 0.000) 10.472 1.780 ( 3.607 9.831 0.000) 10.472 1.904 ( -3.901 9.404 0.000) 10.181 1.904 ( 3.901 9.404 0.000) 10.181 2.206 ( -2.205 0.916 0.000) 2.387 2.206 ( 2.205 0.916 0.000) 2.387 2.513 ( -1.008 -1.774 0.000) 2.041 2.513 ( 1.008 -1.774 0.000) 2.041 2.631 ( -0.812 0.886 0.000) 1.202 2.631 ( 0.812 0.886 0.000) 1.202 2.874 ( -0.665 2.881 0.000) 2.957 2.874 ( 0.665 2.881 0.000) 2.957 2.968 ( -8.659 9.268 0.000) 12.684 2.968 ( 8.659 9.268 0.000) 12.684 3.155 ( -0.323 -1.528 0.000) 1.562 3.155 ( 0.323 -1.528 0.000) 1.562 3.235 ( -3.453 2.589 0.000) 4.315 3.235 ( 3.453 2.589 0.000) 4.315 3.417 ( -7.262 2.048 0.000) 7.545 3.417 ( 7.262 2.048 0.000) 7.545 3.593 ( -1.679 -0.141 0.000) 1.685 3.593 ( 1.679 -0.141 0.000) 1.685 3.692 ( -6.080 -11.895 0.000) 13.359 3.692 ( 6.080 -11.895 0.000) 13.359 7.060 ( -0.590 3.335 0.000) 3.387 7.060 ( 0.590 3.335 0.000) 3.387 7.270 ( -1.978 -2.869 0.000) 3.484 7.270 ( 1.978 -2.869 0.000) 3.484 9.656 ( -0.721 -1.766 0.000) 1.908 9.656 ( 0.721 -1.766 0.000) 1.908 9.777 ( -0.949 -5.334 0.000) 5.418 9.777 ( 0.949 -5.334 0.000) 5.418 10.137 ( -0.067 2.333 0.000) 2.334 10.137 ( 0.067 2.333 0.000) 2.334 10.243 ( -1.584 1.943 0.000) 2.507 10.243 ( 1.584 1.943 0.000) 2.507 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 0.000 14.812 0.000) 14.812 1.979 ( 0.000 1.842 0.000) 1.842 2.038 ( 0.000 16.974 0.000) 16.974 2.137 ( 0.000 -0.571 0.000) 0.571 2.307 ( 0.000 -3.895 0.000) 3.895 2.352 ( 0.000 -0.759 0.000) 0.759 2.479 ( 0.000 -2.132 0.000) 2.132 2.606 ( 0.000 0.646 0.000) 0.646 2.620 ( 0.000 -0.758 0.000) 0.758 2.667 ( 0.000 0.210 0.000) 0.210 2.674 ( 0.000 -9.084 0.000) 9.084 2.822 ( 0.000 -3.778 0.000) 3.778 2.950 ( 0.000 22.537 0.000) 22.537 2.968 ( 0.000 1.837 0.000) 1.837 3.084 ( 0.000 -4.265 0.000) 4.265 3.261 ( 0.000 2.854 0.000) 2.854 3.276 ( 0.000 9.630 0.000) 9.630 3.366 ( 0.000 1.710 0.000) 1.710 3.393 ( 0.000 1.980 0.000) 1.980 3.441 ( 0.000 -1.681 0.000) 1.681 3.528 ( 0.000 -2.850 0.000) 2.850 3.651 ( 0.000 4.291 0.000) 4.291 3.828 ( 0.000 -4.771 0.000) 4.771 3.869 ( 0.000 -11.644 0.000) 11.644 6.911 ( 0.000 1.589 0.000) 1.589 6.981 ( 0.000 -1.540 0.000) 1.540 7.011 ( 0.000 2.673 0.000) 2.673 7.117 ( 0.000 -2.725 0.000) 2.725 9.619 ( 0.000 -0.427 0.000) 0.427 9.654 ( 0.000 -2.669 0.000) 2.669 9.668 ( 0.000 -2.804 0.000) 2.804 9.679 ( 0.000 -2.643 0.000) 2.643 10.147 ( 0.000 3.396 0.000) 3.396 10.157 ( 0.000 2.873 0.000) 2.873 10.215 ( 0.000 0.491 0.000) 0.491 10.287 ( 0.000 -3.074 0.000) 3.074 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -1.001 12.111 0.000) 12.152 2.007 ( 1.155 3.596 0.000) 3.777 2.040 ( 0.107 15.759 0.000) 15.759 2.144 ( 0.885 0.947 0.000) 1.296 2.262 ( -4.283 -1.699 0.000) 4.608 2.334 ( -1.253 -2.291 0.000) 2.611 2.482 ( 0.047 -3.032 0.000) 3.032 2.503 ( -6.368 -3.696 0.000) 7.363 2.626 ( 1.396 0.459 0.000) 1.470 2.711 ( 3.825 -0.054 0.000) 3.825 2.779 ( 5.748 -2.924 0.000) 6.449 2.820 ( -0.466 -0.261 0.000) 0.534 2.985 ( 1.988 -0.275 0.000) 2.007 2.998 ( 3.995 18.446 0.000) 18.874 3.058 ( -2.085 -4.372 0.000) 4.843 3.198 ( -3.248 4.586 0.000) 5.620 3.296 ( 0.489 6.827 0.000) 6.844 3.356 ( -0.991 2.786 0.000) 2.957 3.381 ( -0.930 -0.012 0.000) 0.930 3.461 ( 1.523 -2.204 0.000) 2.679 3.543 ( 1.025 -2.746 0.000) 2.931 3.622 ( -2.675 4.365 0.000) 5.120 3.787 ( -7.327 -10.402 0.000) 12.723 3.790 ( -3.552 -4.671 0.000) 5.868 6.963 ( 4.440 1.703 0.000) 4.756 7.032 ( 4.491 -1.587 0.000) 4.764 7.045 ( 2.875 2.822 0.000) 4.029 7.152 ( 2.959 -2.593 0.000) 3.934 9.620 ( 0.077 -0.508 0.000) 0.514 9.652 ( -0.942 -1.847 0.000) 2.073 9.657 ( 0.277 -2.849 0.000) 2.863 9.689 ( 0.356 -3.551 0.000) 3.569 10.158 ( 0.950 3.208 0.000) 3.346 10.165 ( 0.706 2.811 0.000) 2.898 10.223 ( 0.740 0.452 0.000) 0.867 10.283 ( -0.359 -2.485 0.000) 2.511 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 1.589 10.317 0.000) 10.438 2.031 ( 1.766 4.836 0.000) 5.148 2.032 ( -1.492 11.752 0.000) 11.847 2.162 ( -4.171 3.595 0.000) 5.506 2.171 ( 1.405 1.538 0.000) 2.083 2.287 ( -4.282 -1.818 0.000) 4.652 2.408 ( -0.871 -5.792 0.000) 5.857 2.475 ( -0.869 -4.006 0.000) 4.099 2.653 ( 0.785 3.560 0.000) 3.645 2.752 ( -2.849 1.581 0.000) 3.258 2.830 ( 3.638 0.440 0.000) 3.665 2.897 ( 5.727 0.693 0.000) 5.768 2.991 ( -2.835 -5.528 0.000) 6.213 3.065 ( 0.936 9.466 0.000) 9.512 3.086 ( 6.365 -3.987 0.000) 7.511 3.183 ( 2.350 7.420 0.000) 7.783 3.308 ( 0.704 6.888 0.000) 6.924 3.323 ( -2.129 5.449 0.000) 5.850 3.373 ( 0.490 -7.848 0.000) 7.863 3.473 ( -1.648 -0.526 0.000) 1.730 3.549 ( -1.505 -1.927 0.000) 2.445 3.561 ( -1.880 1.876 0.000) 2.656 3.611 ( -6.736 -6.372 0.000) 9.272 3.686 ( -6.069 -4.122 0.000) 7.336 7.064 ( 4.433 2.254 0.000) 4.973 7.108 ( 2.422 3.010 0.000) 3.863 7.142 ( 5.223 -1.831 0.000) 5.535 7.214 ( 2.175 -2.318 0.000) 3.179 9.622 ( 0.131 -0.687 0.000) 0.699 9.635 ( -0.622 -1.203 0.000) 1.354 9.666 ( 0.552 -3.286 0.000) 3.332 9.689 ( -0.301 -3.941 0.000) 3.953 10.180 ( 0.949 2.815 0.000) 2.971 10.182 ( 0.767 2.640 0.000) 2.749 10.242 ( 0.950 0.279 0.000) 0.990 10.273 ( -0.541 -1.246 0.000) 1.358 ======================= Grid point 31 (20/96) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -3.351 8.165 0.000) 8.825 1.972 ( 3.351 8.165 0.000) 8.825 2.090 ( -3.425 7.602 0.000) 8.338 2.090 ( 3.425 7.602 0.000) 8.338 2.205 ( -2.393 -0.442 0.000) 2.434 2.205 ( 2.393 -0.442 0.000) 2.434 2.440 ( -2.374 -5.394 0.000) 5.893 2.440 ( 2.374 -5.394 0.000) 5.893 2.679 ( -2.491 4.572 0.000) 5.206 2.679 ( 2.491 4.572 0.000) 5.206 2.913 ( -3.661 -1.205 0.000) 3.854 2.913 ( 3.661 -1.205 0.000) 3.854 3.021 ( -4.554 -0.496 0.000) 4.581 3.021 ( 4.554 -0.496 0.000) 4.581 3.241 ( -4.560 -0.758 0.000) 4.623 3.241 ( 4.560 -0.758 0.000) 4.623 3.269 ( -0.760 5.448 0.000) 5.501 3.269 ( 0.760 5.448 0.000) 5.501 3.399 ( -3.295 0.388 0.000) 3.318 3.399 ( 3.295 0.388 0.000) 3.318 3.539 ( -2.718 -3.055 0.000) 4.089 3.539 ( 2.718 -3.055 0.000) 4.089 3.577 ( -1.540 -2.013 0.000) 2.535 3.577 ( 1.540 -2.013 0.000) 2.535 7.125 ( -1.064 2.836 0.000) 3.029 7.125 ( 1.064 2.836 0.000) 3.029 7.221 ( -1.795 -2.074 0.000) 2.743 7.221 ( 1.795 -2.074 0.000) 2.743 9.626 ( -0.281 -0.885 0.000) 0.928 9.626 ( 0.281 -0.885 0.000) 0.928 9.679 ( -0.636 -3.750 0.000) 3.804 9.679 ( 0.636 -3.750 0.000) 3.804 10.191 ( -0.038 2.572 0.000) 2.572 10.191 ( 0.038 2.572 0.000) 2.572 10.260 ( -0.743 -0.224 0.000) 0.776 10.260 ( 0.743 -0.224 0.000) 0.776 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 0.000 -1.748 0.000) 1.748 2.018 ( 0.000 1.748 0.000) 1.748 2.249 ( 0.000 -2.964 0.000) 2.964 2.249 ( 0.000 2.964 0.000) 2.964 2.315 ( 0.000 -11.840 0.000) 11.840 2.315 ( 0.000 11.840 0.000) 11.840 2.449 ( 0.000 -10.737 0.000) 10.737 2.449 ( 0.000 10.737 0.000) 10.737 2.618 ( 0.000 -0.154 0.000) 0.154 2.618 ( 0.000 0.154 0.000) 0.154 2.731 ( 0.000 -4.564 0.000) 4.564 2.731 ( 0.000 4.564 0.000) 4.564 3.008 ( 0.000 -2.588 0.000) 2.588 3.008 ( 0.000 2.588 0.000) 2.588 3.283 ( 0.000 -6.053 0.000) 6.053 3.283 ( 0.000 6.053 0.000) 6.053 3.367 ( 0.000 -9.696 0.000) 9.696 3.367 ( 0.000 9.696 0.000) 9.696 3.404 ( 0.000 -1.857 0.000) 1.857 3.404 ( 0.000 1.857 0.000) 1.857 3.610 ( 0.000 -12.813 0.000) 12.813 3.610 ( 0.000 12.813 0.000) 12.813 3.739 ( 0.000 -4.067 0.000) 4.067 3.739 ( 0.000 4.067 0.000) 4.067 6.946 ( 0.000 -1.753 0.000) 1.753 6.946 ( 0.000 1.753 0.000) 1.753 7.064 ( 0.000 -2.449 0.000) 2.449 7.064 ( 0.000 2.449 0.000) 2.449 9.620 ( 0.000 -0.695 0.000) 0.695 9.620 ( 0.000 0.695 0.000) 0.695 9.644 ( 0.000 -0.431 0.000) 0.431 9.644 ( 0.000 0.431 0.000) 0.431 10.204 ( 0.000 -1.488 0.000) 1.488 10.204 ( 0.000 1.488 0.000) 1.488 10.218 ( 0.000 -3.433 0.000) 3.433 10.218 ( 0.000 3.433 0.000) 3.433 ======================= Grid point 37 (22/96) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 0.353 -2.119 0.000) 2.148 2.020 ( 0.353 2.119 0.000) 2.148 2.242 ( -0.587 -1.855 0.000) 1.946 2.242 ( -0.587 1.855 0.000) 1.946 2.319 ( 0.255 -11.221 0.000) 11.224 2.319 ( 0.255 11.221 0.000) 11.224 2.366 ( -5.790 -7.863 0.000) 9.765 2.366 ( -5.790 7.863 0.000) 9.765 2.694 ( 5.186 -4.819 0.000) 7.080 2.694 ( 5.186 4.819 0.000) 7.080 2.760 ( 2.351 -3.717 0.000) 4.399 2.760 ( 2.351 3.717 0.000) 4.399 2.993 ( -0.989 -1.571 0.000) 1.857 2.993 ( -0.989 1.571 0.000) 1.857 3.248 ( -2.348 -3.547 0.000) 4.254 3.248 ( -2.348 3.547 0.000) 4.254 3.391 ( 1.393 -9.103 0.000) 9.209 3.391 ( 1.393 9.103 0.000) 9.209 3.411 ( 0.559 -2.530 0.000) 2.591 3.411 ( 0.559 2.530 0.000) 2.591 3.560 ( -4.182 -10.794 0.000) 11.576 3.560 ( -4.182 10.794 0.000) 11.576 3.707 ( -3.020 -3.773 0.000) 4.832 3.707 ( -3.020 3.773 0.000) 4.832 6.998 ( 4.521 -1.654 0.000) 4.814 6.998 ( 4.521 1.654 0.000) 4.814 7.100 ( 3.042 -2.503 0.000) 3.939 7.100 ( 3.042 2.503 0.000) 3.939 9.620 ( 0.048 -0.742 0.000) 0.743 9.620 ( 0.048 0.742 0.000) 0.743 9.641 ( -0.265 -0.917 0.000) 0.955 9.641 ( -0.265 0.917 0.000) 0.955 10.211 ( 0.669 -1.509 0.000) 1.650 10.211 ( 0.669 1.509 0.000) 1.650 10.224 ( 0.474 -3.085 0.000) 3.121 10.224 ( 0.474 3.085 0.000) 3.121 ======================= Grid point 39 (23/96) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 1.936 -2.935 0.000) 3.516 2.042 ( 1.936 2.935 0.000) 3.516 2.203 ( -4.371 -4.448 0.000) 6.236 2.203 ( -4.371 4.448 0.000) 6.236 2.280 ( -0.586 -6.075 0.000) 6.103 2.280 ( -0.586 6.075 0.000) 6.103 2.319 ( -0.401 -9.782 0.000) 9.790 2.319 ( -0.401 9.782 0.000) 9.790 2.783 ( 2.468 -7.967 0.000) 8.341 2.783 ( 2.468 7.967 0.000) 8.341 2.801 ( 1.033 -2.807 0.000) 2.991 2.801 ( 1.033 2.807 0.000) 2.991 3.001 ( 2.706 -3.674 0.000) 4.563 3.001 ( 2.706 3.674 0.000) 4.563 3.198 ( -3.003 -6.661 0.000) 7.306 3.198 ( -3.003 6.661 0.000) 7.306 3.404 ( -0.195 -4.669 0.000) 4.673 3.404 ( -0.195 4.669 0.000) 4.673 3.419 ( 0.067 -3.802 0.000) 3.803 3.419 ( 0.067 3.802 0.000) 3.803 3.486 ( -1.238 -2.478 0.000) 2.770 3.486 ( -1.238 2.478 0.000) 2.770 3.619 ( -5.005 -2.969 0.000) 5.820 3.619 ( -5.005 2.969 0.000) 5.820 7.106 ( 4.936 -1.789 0.000) 5.251 7.106 ( 4.936 1.789 0.000) 5.251 7.165 ( 2.383 -2.491 0.000) 3.448 7.165 ( 2.383 2.491 0.000) 3.448 9.622 ( 0.160 -0.915 0.000) 0.929 9.622 ( 0.160 0.915 0.000) 0.929 9.634 ( -0.363 -1.265 0.000) 1.316 9.634 ( -0.363 1.265 0.000) 1.316 10.227 ( 0.737 -1.569 0.000) 1.734 10.227 ( 0.737 1.569 0.000) 1.734 10.235 ( 0.426 -2.356 0.000) 2.394 10.235 ( 0.426 2.356 0.000) 2.394 ======================= Grid point 41 (24/96) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -4.062 -4.416 0.000) 6.000 2.105 ( 4.062 -4.416 0.000) 6.000 2.105 ( -4.062 4.416 0.000) 6.000 2.105 ( 4.062 4.416 0.000) 6.000 2.300 ( -1.363 -7.611 0.000) 7.732 2.300 ( 1.363 -7.611 0.000) 7.732 2.300 ( -1.363 7.611 0.000) 7.732 2.300 ( 1.363 7.611 0.000) 7.732 2.805 ( -0.346 -6.782 0.000) 6.791 2.805 ( 0.346 -6.782 0.000) 6.791 2.805 ( -0.346 6.782 0.000) 6.791 2.805 ( 0.346 6.782 0.000) 6.791 3.101 ( -5.735 -6.677 0.000) 8.802 3.101 ( 5.735 -6.677 0.000) 8.802 3.101 ( -5.735 6.677 0.000) 8.802 3.101 ( 5.735 6.677 0.000) 8.802 3.411 ( -0.774 -3.543 0.000) 3.626 3.411 ( 0.774 -3.543 0.000) 3.626 3.411 ( -0.774 3.543 0.000) 3.626 3.411 ( 0.774 3.543 0.000) 3.626 3.519 ( -3.842 -2.660 0.000) 4.673 3.519 ( 3.842 -2.660 0.000) 4.673 3.519 ( -3.842 2.660 0.000) 4.673 3.519 ( 3.842 2.660 0.000) 4.673 7.177 ( -1.477 -2.215 0.000) 2.662 7.177 ( 1.477 -2.215 0.000) 2.662 7.177 ( -1.477 2.215 0.000) 2.662 7.177 ( 1.477 2.215 0.000) 2.662 9.627 ( -0.298 -1.176 0.000) 1.213 9.627 ( 0.298 -1.176 0.000) 1.213 9.627 ( -0.298 1.176 0.000) 1.213 9.627 ( 0.298 1.176 0.000) 1.213 10.238 ( -0.175 -1.793 0.000) 1.801 10.238 ( 0.175 -1.793 0.000) 1.801 10.238 ( -0.175 1.793 0.000) 1.801 10.238 ( 0.175 1.793 0.000) 1.801 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 0.000 23.913) 23.913 0.560 ( 0.000 0.000 27.458) 27.458 0.681 ( 0.000 0.000 33.081) 33.081 1.957 ( 0.000 0.000 8.669) 8.669 2.167 ( 0.000 0.000 -12.183) 12.183 2.214 ( 0.000 0.000 -11.764) 11.764 2.436 ( 0.000 0.000 -3.645) 3.645 2.594 ( 0.000 0.000 5.060) 5.060 2.614 ( 0.000 0.000 1.821) 1.821 2.627 ( 0.000 0.000 4.151) 4.151 2.735 ( 0.000 0.000 -1.579) 1.579 2.773 ( 0.000 0.000 -3.052) 3.052 2.797 ( 0.000 0.000 2.782) 2.782 2.913 ( 0.000 0.000 -2.248) 2.248 2.957 ( 0.000 0.000 -5.647) 5.647 3.056 ( 0.000 0.000 -1.661) 1.661 3.151 ( 0.000 0.000 6.996) 6.996 3.190 ( 0.000 0.000 0.579) 0.579 3.323 ( 0.000 0.000 -4.498) 4.498 3.419 ( 0.000 0.000 0.493) 0.493 3.607 ( 0.000 0.000 2.176) 2.176 3.750 ( 0.000 0.000 6.403) 6.403 4.069 ( 0.000 0.000 -1.711) 1.711 4.222 ( 0.000 0.000 -4.111) 4.111 6.836 ( 0.000 0.000 -0.346) 0.346 6.870 ( 0.000 0.000 2.597) 2.597 7.008 ( 0.000 0.000 -3.192) 3.192 7.375 ( 0.000 0.000 -5.577) 5.577 9.673 ( 0.000 0.000 3.030) 3.030 9.900 ( 0.000 0.000 0.456) 0.456 9.920 ( 0.000 0.000 1.385) 1.385 9.997 ( 0.000 0.000 -2.531) 2.531 10.006 ( 0.000 0.000 -0.942) 0.942 10.058 ( 0.000 0.000 -0.934) 0.934 10.089 ( 0.000 0.000 0.814) 0.814 10.130 ( 0.000 0.000 -0.180) 0.180 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 16.749 0.000 13.164) 21.303 0.779 ( 17.601 0.000 18.909) 25.833 1.085 ( 28.249 0.000 20.475) 34.889 1.874 ( -6.660 0.000 6.935) 9.616 2.108 ( -3.858 0.000 -11.251) 11.894 2.209 ( -2.881 0.000 -8.517) 8.991 2.369 ( -8.909 0.000 1.489) 9.033 2.417 ( -7.001 0.000 -0.342) 7.009 2.531 ( 1.163 0.000 4.611) 4.755 2.673 ( -4.816 0.000 -1.720) 5.114 2.788 ( 3.053 0.000 -4.781) 5.673 2.816 ( 3.122 0.000 1.598) 3.507 2.830 ( 7.598 0.000 0.981) 7.661 2.949 ( -2.240 0.000 -1.994) 2.999 2.991 ( 5.108 0.000 -1.853) 5.434 3.101 ( 0.371 0.000 -1.551) 1.595 3.159 ( 0.908 0.000 6.537) 6.599 3.187 ( 0.216 0.000 0.121) 0.247 3.409 ( -1.023 0.000 0.425) 1.108 3.426 ( 2.758 0.000 2.267) 3.570 3.466 ( -9.688 0.000 2.177) 9.930 3.625 ( -5.668 0.000 1.748) 5.932 4.185 ( 1.636 0.000 -4.179) 4.488 4.190 ( 2.193 0.000 -5.526) 5.945 6.861 ( 0.876 0.000 1.758) 1.965 6.957 ( 2.160 0.000 -4.008) 4.553 7.145 ( 10.399 0.000 -7.687) 12.931 7.390 ( 1.321 0.000 -4.935) 5.109 9.686 ( 1.222 0.000 3.071) 3.306 9.901 ( 0.127 0.000 0.497) 0.513 9.918 ( -0.133 0.000 1.288) 1.294 9.937 ( -6.676 0.000 4.000) 7.783 10.010 ( 0.323 0.000 -0.928) 0.983 10.050 ( 1.593 0.000 -0.148) 1.600 10.055 ( -0.328 0.000 -0.936) 0.992 10.125 ( 1.574 0.000 0.595) 1.683 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 19.320 0.000 5.793) 20.170 1.191 ( 20.419 0.000 10.935) 23.163 1.652 ( 5.031 0.000 6.133) 7.932 1.733 ( 11.863 0.000 5.575) 13.107 1.975 ( -15.921 0.000 3.331) 16.266 2.066 ( 1.235 0.000 -5.803) 5.933 2.236 ( -9.066 0.000 -1.329) 9.163 2.349 ( 3.444 0.000 -7.378) 8.142 2.557 ( -5.664 0.000 -4.158) 7.027 2.583 ( 1.292 0.000 2.612) 2.914 2.737 ( -7.944 0.000 -0.216) 7.947 2.882 ( -1.082 0.000 -0.011) 1.082 2.947 ( 3.410 0.000 0.926) 3.533 2.966 ( 5.088 0.000 1.845) 5.412 3.064 ( 1.022 0.000 0.584) 1.178 3.075 ( -1.977 0.000 6.401) 6.699 3.159 ( -0.955 0.000 -2.109) 2.316 3.209 ( 4.116 0.000 3.267) 5.255 3.331 ( 0.310 0.000 0.671) 0.739 3.373 ( -2.481 0.000 0.379) 2.510 3.442 ( -3.275 0.000 2.833) 4.330 3.498 ( -5.669 0.000 -1.273) 5.810 4.195 ( 1.587 0.000 -8.119) 8.273 4.244 ( 0.681 0.000 -6.203) 6.241 6.895 ( 2.270 0.000 2.104) 3.095 6.972 ( -0.405 0.000 -0.628) 0.747 7.313 ( 5.835 0.000 -6.687) 8.875 7.416 ( 0.643 0.000 -5.148) 5.188 9.721 ( 1.992 0.000 3.184) 3.756 9.830 ( -3.686 0.000 4.115) 5.524 9.905 ( 0.213 0.000 0.620) 0.655 9.914 ( -0.218 0.000 1.061) 1.083 10.019 ( 0.562 0.000 -0.915) 1.073 10.045 ( -0.567 0.000 -0.934) 1.093 10.107 ( 2.954 0.000 -1.657) 3.387 10.157 ( 0.974 0.000 -0.964) 1.371 ======================= Grid point 80 (28/96) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -15.329 0.000 4.343) 15.932 1.408 ( 15.329 0.000 4.343) 15.932 1.607 ( -18.909 0.000 6.614) 20.032 1.607 ( 18.909 0.000 6.614) 20.032 2.062 ( -7.604 0.000 -6.937) 10.293 2.062 ( 7.604 0.000 -6.937) 10.293 2.325 ( -21.025 0.000 5.357) 21.696 2.325 ( 21.025 0.000 5.357) 21.696 2.443 ( -5.127 0.000 -6.198) 8.044 2.443 ( 5.127 0.000 -6.198) 8.044 2.760 ( -6.925 0.000 4.025) 8.010 2.760 ( 6.925 0.000 4.025) 8.010 3.023 ( -3.128 0.000 2.715) 4.142 3.023 ( 3.128 0.000 2.715) 4.142 3.045 ( -2.456 0.000 2.021) 3.181 3.045 ( 2.456 0.000 2.021) 3.181 3.264 ( -7.929 0.000 -1.813) 8.133 3.264 ( 7.929 0.000 -1.813) 8.133 3.303 ( -4.172 0.000 0.850) 4.258 3.303 ( 4.172 0.000 0.850) 4.258 3.415 ( -2.976 0.000 1.037) 3.151 3.415 ( 2.976 0.000 1.037) 3.151 4.232 ( -1.513 0.000 -8.051) 8.192 4.232 ( 1.513 0.000 -8.051) 8.192 6.944 ( -2.104 0.000 1.468) 2.565 6.944 ( 2.104 0.000 1.468) 2.565 7.399 ( -2.443 0.000 -5.691) 6.193 7.399 ( 2.443 0.000 -5.691) 6.193 9.768 ( -2.503 0.000 3.433) 4.248 9.768 ( 2.503 0.000 3.433) 4.248 9.910 ( -0.243 0.000 0.816) 0.852 9.910 ( 0.243 0.000 0.816) 0.852 10.032 ( -0.653 0.000 -0.922) 1.130 10.032 ( 0.653 0.000 -0.922) 1.130 10.155 ( -1.271 0.000 -1.749) 2.162 10.155 ( 1.271 0.000 -1.749) 2.162 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 15.830 10.598) 19.050 0.714 ( 0.000 18.469 15.328) 24.001 1.192 ( 0.000 30.761 24.497) 39.324 1.965 ( 0.000 0.804 7.764) 7.806 2.181 ( 0.000 1.726 -10.711) 10.849 2.194 ( 0.000 -2.042 -13.756) 13.907 2.484 ( 0.000 4.571 -1.995) 4.987 2.566 ( 0.000 -2.966 5.891) 6.595 2.583 ( 0.000 -0.859 3.593) 3.695 2.659 ( 0.000 2.705 2.449) 3.648 2.729 ( 0.000 -1.215 0.692) 1.398 2.759 ( 0.000 -0.424 0.707) 0.824 2.842 ( 0.000 5.952 -2.493) 6.453 2.896 ( 0.000 -3.062 -1.161) 3.275 2.948 ( 0.000 -0.286 -5.110) 5.118 3.037 ( 0.000 -1.671 -2.181) 2.748 3.201 ( 0.000 1.363 1.176) 1.800 3.216 ( 0.000 5.687 5.289) 7.766 3.327 ( 0.000 -2.820 2.939) 4.073 3.335 ( 0.000 1.023 -4.205) 4.327 3.593 ( 0.000 -1.250 2.433) 2.735 3.712 ( 0.000 -3.363 5.610) 6.540 4.104 ( 0.000 -1.684 -5.385) 5.642 4.265 ( 0.000 0.904 -4.883) 4.966 6.839 ( 0.000 0.259 -0.541) 0.599 6.888 ( 0.000 1.742 2.927) 3.407 7.005 ( 0.000 -0.293 -3.134) 3.148 7.325 ( 0.000 -3.337 -3.511) 4.844 9.667 ( 0.000 -0.539 2.393) 2.453 9.884 ( 0.000 -2.117 -0.813) 2.268 9.895 ( 0.000 -4.819 2.828) 5.587 9.917 ( 0.000 -0.639 0.260) 0.690 9.999 ( 0.000 0.472 -0.716) 0.857 10.041 ( 0.000 3.008 -0.535) 3.055 10.069 ( 0.000 -1.004 2.076) 2.306 10.315 ( 0.000 4.616 -5.806) 7.417 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.17 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 15.922 11.353 7.328) 20.883 0.875 ( 14.085 13.192 12.253) 22.859 1.418 ( 18.997 24.658 18.144) 36.029 1.890 ( -6.296 1.509 6.327) 9.052 2.109 ( -3.061 0.362 -10.409) 10.856 2.238 ( -1.030 2.187 -9.757) 10.052 2.373 ( -9.345 0.016 0.935) 9.392 2.433 ( -8.206 1.043 1.821) 8.471 2.535 ( 1.466 1.433 2.852) 3.512 2.693 ( -4.370 1.713 -0.964) 4.792 2.759 ( 2.907 -2.591 -0.963) 4.011 2.790 ( 3.232 -1.262 -0.127) 3.472 2.890 ( 7.762 4.462 -0.003) 8.953 2.936 ( -2.460 -0.481 -2.163) 3.311 2.993 ( 6.253 -0.218 -1.516) 6.437 3.086 ( 1.199 -1.698 0.411) 2.119 3.169 ( -0.912 1.361 0.496) 1.712 3.250 ( 0.814 5.048 4.677) 6.930 3.290 ( -3.115 -3.554 4.879) 6.793 3.432 ( 5.243 -0.332 -5.735) 7.777 3.523 ( -4.854 1.052 1.893) 5.316 3.619 ( -6.214 -1.059 2.251) 6.694 4.143 ( 1.181 -4.309 -5.224) 6.874 4.186 ( -3.899 -1.015 -2.884) 4.955 6.877 ( 1.611 1.186 0.779) 2.147 6.933 ( 2.740 -0.916 -0.427) 2.920 7.109 ( 8.818 -2.152 -4.370) 10.073 7.349 ( 1.967 -3.064 -3.787) 5.254 9.678 ( 1.039 -0.711 2.399) 2.709 9.850 ( -2.739 -3.884 1.926) 5.128 9.894 ( 0.312 -1.495 0.163) 1.536 9.920 ( -0.028 -0.323 0.583) 0.667 10.031 ( 2.569 -0.167 -0.783) 2.691 10.046 ( 0.489 3.116 -0.505) 3.194 10.091 ( 1.707 -1.194 0.972) 2.298 10.226 ( -5.622 6.698 -1.822) 8.933 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.33 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 17.432 7.780 3.912) 19.486 1.236 ( 18.929 5.882 8.921) 21.737 1.716 ( -9.408 3.580 4.089) 10.865 1.871 ( 19.779 13.238 4.088) 24.149 2.008 ( -15.883 2.693 3.203) 16.425 2.092 ( 3.516 2.998 -2.419) 5.215 2.248 ( -8.791 1.180 -0.667) 8.895 2.363 ( 3.664 0.821 -8.750) 9.521 2.564 ( -3.183 -0.132 -2.750) 4.209 2.592 ( -0.817 1.509 1.057) 2.016 2.748 ( -6.154 1.242 0.074) 6.278 2.861 ( 2.256 -2.088 0.412) 3.102 2.922 ( 1.143 -0.112 1.871) 2.195 3.029 ( 4.301 3.975 0.698) 5.898 3.074 ( 0.640 1.720 3.789) 4.210 3.114 ( -6.056 0.159 5.995) 8.523 3.136 ( 4.075 -2.374 -0.508) 4.744 3.172 ( 1.398 -0.049 -0.741) 1.583 3.300 ( 0.445 0.173 2.322) 2.370 3.421 ( -1.778 3.105 -2.668) 4.463 3.478 ( -6.447 -0.606 -0.215) 6.479 3.522 ( -0.282 3.600 -0.322) 3.626 4.117 ( 0.041 -6.874 -6.310) 9.331 4.177 ( -0.489 -6.134 -5.201) 8.057 6.919 ( 2.291 2.107 1.794) 3.592 6.969 ( 0.673 0.117 0.399) 0.791 7.278 ( 6.422 -2.786 -5.141) 8.686 7.385 ( 0.916 -2.638 -4.320) 5.144 9.707 ( 1.675 -1.157 2.391) 3.140 9.793 ( -2.511 -2.642 2.293) 4.307 9.902 ( 0.378 -0.818 0.219) 0.927 9.916 ( -0.262 -0.179 0.542) 0.628 10.060 ( 0.887 3.456 -0.463) 3.597 10.091 ( 2.703 -0.589 -1.144) 2.994 10.114 ( -0.494 1.889 -0.707) 2.077 10.147 ( -1.231 1.940 0.139) 2.302 ======================= Grid point 87 (32/96) ======================= q-point: (-0.50 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -12.865 4.781 3.724) 14.221 1.459 ( 12.865 4.781 3.724) 14.221 1.645 ( -17.503 3.589 5.525) 18.702 1.645 ( 17.503 3.589 5.525) 18.702 2.087 ( -6.242 2.232 -5.931) 8.895 2.087 ( 6.242 2.232 -5.931) 8.895 2.390 ( -16.579 6.026 4.307) 18.159 2.390 ( 16.579 6.026 4.307) 18.159 2.462 ( -3.886 1.343 -6.358) 7.572 2.462 ( 3.886 1.343 -6.358) 7.572 2.765 ( -6.924 1.054 4.051) 8.091 2.765 ( 6.924 1.054 4.051) 8.091 2.989 ( -4.413 -2.498 3.843) 6.363 2.989 ( 4.413 -2.498 3.843) 6.363 3.091 ( -1.393 2.672 1.783) 3.501 3.091 ( 1.393 2.672 1.783) 3.501 3.237 ( -1.867 -0.207 -1.112) 2.183 3.237 ( 1.867 -0.207 -1.112) 2.183 3.296 ( -5.111 -0.593 0.078) 5.145 3.296 ( 5.111 -0.593 0.078) 5.145 3.477 ( -2.924 4.044 -0.548) 5.021 3.477 ( 2.924 4.044 -0.548) 5.021 4.147 ( -2.003 -7.751 -6.858) 10.542 4.147 ( 2.003 -7.751 -6.858) 10.542 6.961 ( -1.405 1.596 1.594) 2.658 6.961 ( 1.405 1.596 1.594) 2.658 7.371 ( -2.498 -2.447 -4.776) 5.919 7.371 ( 2.498 -2.447 -4.776) 5.919 9.746 ( -2.020 -1.780 2.357) 3.578 9.746 ( 2.020 -1.780 2.357) 3.578 9.910 ( -0.350 -0.405 0.404) 0.671 9.910 ( 0.350 -0.405 0.404) 0.671 10.083 ( -1.364 4.112 -0.533) 4.365 10.083 ( 1.364 4.112 -0.533) 4.365 10.135 ( -1.162 -1.288 -0.835) 1.925 10.135 ( 1.162 -1.288 -0.835) 1.925 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 0.000 24.302 -4.263) 24.673 1.143 ( 0.000 21.426 7.905) 22.838 1.844 ( 0.000 29.988 18.132) 35.044 1.993 ( 0.000 2.736 5.032) 5.727 2.143 ( 0.000 -2.409 -13.381) 13.597 2.241 ( 0.000 3.865 -7.986) 8.873 2.514 ( 0.000 -2.323 4.243) 4.837 2.514 ( 0.000 -2.884 0.966) 3.042 2.629 ( 0.000 3.442 -1.083) 3.608 2.687 ( 0.000 -0.762 -0.978) 1.240 2.703 ( 0.000 0.711 1.428) 1.595 2.787 ( 0.000 0.620 2.036) 2.129 2.835 ( 0.000 0.277 -0.683) 0.737 2.937 ( 0.000 -3.181 -2.509) 4.051 2.946 ( 0.000 3.480 -1.255) 3.700 3.045 ( 0.000 4.871 -2.977) 5.709 3.220 ( 0.000 -0.351 2.124) 2.153 3.312 ( 0.000 1.122 0.078) 1.125 3.350 ( 0.000 4.668 1.237) 4.829 3.366 ( 0.000 3.230 -3.262) 4.591 3.554 ( 0.000 -2.608 3.000) 3.975 3.638 ( 0.000 -2.575 4.368) 5.070 4.027 ( 0.000 -5.031 -4.349) 6.650 4.218 ( 0.000 -4.891 -2.503) 5.494 6.847 ( 0.000 0.530 -0.776) 0.940 6.938 ( 0.000 2.905 3.458) 4.516 6.994 ( 0.000 -0.703 -3.019) 3.100 7.255 ( 0.000 -3.203 -1.512) 3.542 9.652 ( 0.000 -0.873 1.165) 1.456 9.811 ( 0.000 -4.478 -1.685) 4.784 9.816 ( 0.000 -3.469 0.724) 3.544 9.858 ( 0.000 -5.011 -1.306) 5.179 10.020 ( 0.000 1.568 0.972) 1.845 10.094 ( 0.000 3.241 4.353) 5.427 10.115 ( 0.000 3.591 -0.238) 3.599 10.356 ( 0.000 0.438 -2.271) 2.312 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.17 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 7.881 19.620 -0.826) 21.160 1.236 ( 8.256 19.565 5.776) 22.008 1.924 ( -2.353 4.762 6.476) 8.376 1.980 ( 7.658 23.977 8.959) 26.717 2.129 ( 0.292 2.141 -6.159) 6.527 2.283 ( 2.112 2.057 -9.681) 10.120 2.361 ( -10.533 -1.036 1.784) 10.733 2.440 ( -6.545 -0.153 3.252) 7.311 2.601 ( -1.549 3.822 -1.890) 4.536 2.670 ( -3.301 -4.191 -1.056) 5.438 2.741 ( 3.434 0.323 2.386) 4.194 2.783 ( 1.629 0.790 -1.998) 2.696 2.930 ( 4.303 1.838 -0.093) 4.680 2.963 ( 2.645 -0.878 1.473) 3.153 3.009 ( 4.483 -0.547 -1.286) 4.696 3.056 ( 1.576 3.175 -1.303) 3.776 3.191 ( -1.619 0.128 0.793) 1.807 3.274 ( -3.997 1.350 1.898) 4.626 3.371 ( 1.306 5.200 2.040) 5.736 3.431 ( 4.110 0.934 -4.594) 6.234 3.519 ( -1.300 -1.224 0.304) 1.811 3.585 ( -4.517 -1.231 2.970) 5.545 4.024 ( -1.065 -6.706 -4.255) 8.013 4.122 ( -7.569 -5.084 -1.284) 9.208 6.893 ( 3.491 0.680 -0.753) 3.636 6.959 ( 1.793 2.759 3.008) 4.458 7.071 ( 6.571 -1.534 -2.847) 7.324 7.282 ( 2.144 -3.188 -1.777) 4.234 9.659 ( 0.663 -1.074 1.146) 1.705 9.776 ( -2.109 -3.549 0.061) 4.129 9.829 ( 0.825 -4.391 -0.663) 4.517 9.874 ( 0.736 -4.331 -1.293) 4.579 10.042 ( 1.964 1.277 0.838) 2.488 10.103 ( 0.808 2.734 3.523) 4.532 10.123 ( 0.779 3.716 0.043) 3.797 10.313 ( -3.493 2.157 -1.277) 4.299 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 13.206 12.061 1.087) 17.918 1.455 ( 11.901 13.963 5.179) 19.064 1.805 ( -7.111 4.955 2.284) 8.963 2.065 ( -13.363 2.525 1.752) 13.711 2.092 ( -0.075 5.382 -6.371) 8.340 2.267 ( -1.769 5.026 3.321) 6.278 2.305 ( 8.293 12.221 5.753) 15.850 2.381 ( 4.056 2.501 -7.925) 9.247 2.553 ( -3.844 -1.105 -3.977) 5.640 2.621 ( -0.062 0.512 -0.208) 0.556 2.780 ( -1.985 1.359 1.376) 2.771 2.827 ( 3.821 -0.190 1.129) 3.989 2.947 ( 0.567 1.225 2.670) 2.992 3.033 ( -1.323 -2.313 2.812) 3.874 3.088 ( 0.225 1.134 0.022) 1.157 3.130 ( 2.248 0.389 -0.985) 2.485 3.164 ( 2.062 4.992 4.532) 7.051 3.175 ( 0.612 -0.404 -1.259) 1.457 3.361 ( -2.690 3.641 -0.461) 4.550 3.462 ( -6.558 1.576 2.482) 7.187 3.484 ( 2.419 1.595 -4.843) 5.643 3.567 ( 2.253 0.392 -2.244) 3.204 3.940 ( -4.564 -9.317 -3.028) 10.808 4.008 ( -3.425 -9.412 -2.859) 10.416 6.967 ( 3.121 2.155 0.475) 3.822 6.999 ( 1.594 2.912 2.472) 4.139 7.218 ( 6.350 -2.668 -3.061) 7.538 7.323 ( 1.197 -3.032 -2.330) 4.007 9.678 ( 1.071 -1.593 1.077) 2.201 9.735 ( -1.737 -2.928 0.641) 3.464 9.849 ( 0.963 -4.250 -0.734) 4.419 9.879 ( -0.235 -3.835 -1.038) 3.981 10.089 ( 2.210 0.958 0.779) 2.531 10.121 ( 0.729 1.735 2.221) 2.911 10.145 ( 1.338 3.983 0.127) 4.204 10.238 ( -3.239 3.907 -0.090) 5.075 ======================= Grid point 94 (36/96) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -9.193 8.055 2.097) 12.401 1.597 ( 9.193 8.055 2.097) 12.401 1.755 ( -12.960 6.981 3.683) 15.175 1.755 ( 12.960 6.981 3.683) 15.175 2.147 ( -4.586 3.383 -3.349) 6.610 2.147 ( 4.586 3.383 -3.349) 6.610 2.461 ( -4.592 -0.526 -6.766) 8.194 2.461 ( 4.592 -0.526 -6.766) 8.194 2.557 ( -7.934 7.191 2.485) 10.993 2.557 ( 7.934 7.191 2.485) 10.993 2.827 ( -7.080 5.173 2.538) 9.129 2.827 ( 7.080 5.173 2.538) 9.129 2.930 ( -2.538 -2.252 5.374) 6.355 2.930 ( 2.538 -2.252 5.374) 6.355 3.123 ( -1.631 0.372 -0.811) 1.860 3.123 ( 1.631 0.372 -0.811) 1.860 3.253 ( -5.867 -0.395 0.313) 5.889 3.253 ( 5.867 -0.395 0.313) 5.889 3.321 ( -6.726 4.464 -0.296) 8.078 3.321 ( 6.726 4.464 -0.296) 8.078 3.546 ( -3.054 2.270 -2.060) 4.327 3.546 ( 3.054 2.270 -2.060) 4.327 3.935 ( -3.023 -11.831 -3.914) 12.823 3.935 ( 3.023 -11.831 -3.914) 12.823 7.010 ( -0.775 2.981 1.721) 3.528 7.010 ( 0.775 2.981 1.721) 3.528 7.312 ( -2.445 -2.850 -2.841) 4.708 7.312 ( 2.445 -2.850 -2.841) 4.708 9.703 ( -1.325 -2.253 0.937) 2.776 9.703 ( 1.325 -2.253 0.937) 2.776 9.867 ( -0.769 -3.916 -0.807) 4.071 9.867 ( 0.769 -3.916 -0.807) 4.071 10.122 ( -0.779 1.074 1.215) 1.799 10.122 ( 0.779 1.074 1.215) 1.799 10.182 ( -2.164 4.207 0.192) 4.735 10.182 ( 2.164 4.207 0.192) 4.735 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 0.000 22.237 -7.268) 23.395 1.577 ( 0.000 19.623 3.176) 19.878 2.013 ( 0.000 1.770 5.959) 6.217 2.109 ( 0.000 -0.530 -8.309) 8.325 2.323 ( 0.000 3.614 -4.918) 6.103 2.424 ( 0.000 -5.166 0.505) 5.190 2.450 ( 0.000 6.682 5.125) 8.421 2.494 ( 0.000 18.479 5.839) 19.380 2.626 ( 0.000 -1.027 3.562) 3.707 2.651 ( 0.000 -1.642 -0.891) 1.868 2.739 ( 0.000 -2.245 -6.948) 7.302 2.750 ( 0.000 -2.429 1.566) 2.890 2.847 ( 0.000 -3.016 -2.596) 3.979 2.912 ( 0.000 4.374 0.596) 4.414 3.044 ( 0.000 4.641 -2.387) 5.219 3.148 ( 0.000 4.692 1.919) 5.069 3.193 ( 0.000 -1.581 -1.274) 2.031 3.355 ( 0.000 2.447 1.138) 2.698 3.378 ( 0.000 -0.990 -2.012) 2.243 3.429 ( 0.000 0.782 -3.425) 3.513 3.527 ( 0.000 1.720 2.769) 3.259 3.634 ( 0.000 1.585 4.454) 4.727 3.913 ( 0.000 -5.489 -2.957) 6.235 4.077 ( 0.000 -8.398 -1.192) 8.482 6.862 ( 0.000 0.903 -1.080) 1.408 6.975 ( 0.000 -1.173 -2.860) 3.091 7.003 ( 0.000 3.151 3.926) 5.034 7.197 ( 0.000 -2.375 0.878) 2.532 9.631 ( 0.000 -1.107 0.018) 1.108 9.718 ( 0.000 -4.062 -1.273) 4.256 9.741 ( 0.000 -5.495 -1.228) 5.630 9.743 ( 0.000 -3.475 -0.067) 3.476 10.060 ( 0.000 2.164 0.496) 2.220 10.172 ( 0.000 1.633 -0.942) 1.885 10.177 ( 0.000 4.280 5.614) 7.060 10.356 ( 0.000 -0.187 1.082) 1.098 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.17 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 2.038 19.321 -3.513) 19.744 1.649 ( 5.296 19.394 1.642) 20.171 1.978 ( -2.692 2.316 2.652) 4.432 2.134 ( 1.596 0.712 -4.834) 5.140 2.319 ( -1.839 0.765 -3.300) 3.855 2.328 ( -6.587 -1.512 0.187) 6.761 2.431 ( -1.732 2.213 -0.011) 2.811 2.547 ( 3.881 17.520 6.391) 19.049 2.581 ( -2.574 0.235 1.078) 2.800 2.657 ( -2.023 1.096 -0.738) 2.416 2.734 ( 3.320 -0.367 -0.473) 3.373 2.786 ( 2.350 -1.514 -3.262) 4.296 2.886 ( 2.420 -3.177 1.606) 4.305 2.978 ( 5.121 1.579 -0.278) 5.366 3.052 ( 0.708 2.835 -3.160) 4.304 3.119 ( -1.748 1.610 0.718) 2.483 3.190 ( -0.393 0.989 -0.297) 1.105 3.313 ( -2.830 1.689 0.756) 3.381 3.412 ( 2.591 -0.470 -0.938) 2.795 3.472 ( 3.091 -0.113 -2.857) 4.210 3.501 ( -2.408 2.628 0.710) 3.634 3.605 ( -2.479 2.358 3.835) 5.139 3.884 ( -2.978 -6.269 -2.713) 7.452 3.983 ( -8.147 -7.962 -0.495) 11.402 6.915 ( 4.405 1.315 -0.741) 4.657 7.014 ( 2.788 1.359 0.790) 3.201 7.050 ( 4.738 0.421 0.352) 4.770 7.224 ( 2.247 -2.292 0.548) 3.256 9.635 ( 0.322 -1.254 0.025) 1.295 9.701 ( -1.389 -3.429 -0.762) 3.777 9.732 ( 0.447 -4.561 -0.422) 4.603 9.768 ( 0.882 -5.056 -1.259) 5.285 10.080 ( 1.793 2.166 0.735) 2.906 10.175 ( 0.306 3.227 2.882) 4.337 10.187 ( 0.882 2.614 1.532) 3.155 10.338 ( -1.618 0.574 1.254) 2.126 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.33 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 6.880 14.170 -1.220) 15.799 1.769 ( 5.662 15.284 3.188) 16.608 1.914 ( -3.279 5.313 0.402) 6.256 2.113 ( -8.824 2.120 1.471) 9.194 2.177 ( -0.191 2.929 -1.578) 3.332 2.285 ( -3.110 0.194 -0.133) 3.119 2.411 ( 0.361 2.795 -5.788) 6.437 2.499 ( -3.159 -3.811 -3.264) 5.929 2.620 ( -0.426 -0.119 -0.494) 0.663 2.651 ( 2.393 10.611 2.243) 11.106 2.826 ( 4.350 3.280 0.307) 5.456 2.848 ( 3.478 0.319 -1.122) 3.668 2.917 ( 1.375 2.547 8.055) 8.559 3.067 ( 0.484 -2.421 -3.285) 4.110 3.095 ( 3.725 2.863 -0.633) 4.740 3.105 ( 1.143 -2.441 -4.249) 5.032 3.171 ( -1.589 1.341 -0.096) 2.081 3.273 ( 1.332 4.657 4.405) 6.548 3.419 ( -5.315 2.962 -0.469) 6.103 3.491 ( 4.484 -1.942 -2.201) 5.359 3.520 ( -0.577 1.624 -1.164) 2.080 3.561 ( 0.117 1.026 0.056) 1.034 3.759 ( -8.759 -7.585 -0.595) 11.602 3.815 ( -6.167 -8.389 -0.704) 10.436 7.014 ( 4.399 2.424 0.367) 5.036 7.068 ( 1.907 3.248 2.365) 4.448 7.171 ( 5.781 -1.735 -1.336) 6.181 7.268 ( 1.367 -2.132 -0.213) 2.542 9.644 ( 0.527 -1.626 0.050) 1.710 9.675 ( -1.070 -2.681 -0.148) 2.890 9.747 ( 0.875 -4.937 -0.714) 5.064 9.776 ( -0.139 -5.300 -1.287) 5.456 10.126 ( 2.288 2.256 1.416) 3.512 10.179 ( -0.081 3.318 3.635) 4.923 10.213 ( 1.574 2.246 0.207) 2.750 10.296 ( -2.159 1.808 1.317) 3.109 ======================= Grid point 101 (40/96) ======================= q-point: (-0.50 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -6.708 8.909 0.259) 11.155 1.777 ( 6.708 8.909 0.259) 11.155 1.929 ( -6.724 9.223 2.640) 11.716 1.929 ( 6.724 9.223 2.640) 11.716 2.213 ( -2.991 2.265 -0.165) 3.756 2.213 ( 2.991 2.265 -0.165) 3.756 2.443 ( -2.305 -0.520 -6.167) 6.604 2.443 ( 2.305 -0.520 -6.167) 6.604 2.641 ( -1.989 0.869 1.011) 2.394 2.641 ( 1.989 0.869 1.011) 2.394 2.882 ( -0.533 0.615 -0.324) 0.876 2.882 ( 0.533 0.615 -0.324) 0.876 3.010 ( -6.122 6.197 4.219) 9.679 3.010 ( 6.122 6.197 4.219) 9.679 3.100 ( -1.376 -0.539 -3.853) 4.127 3.100 ( 1.376 -0.539 -3.853) 4.127 3.261 ( -6.558 1.619 1.361) 6.890 3.261 ( 6.558 1.619 1.361) 6.890 3.412 ( -7.386 2.783 0.231) 7.897 3.412 ( 7.386 2.783 0.231) 7.897 3.569 ( -2.268 -0.155 -2.273) 3.215 3.569 ( 2.268 -0.155 -2.273) 3.215 3.695 ( -4.265 -9.726 -0.291) 10.624 3.695 ( 4.265 -9.726 -0.291) 10.624 7.077 ( -1.296 3.281 1.645) 3.892 7.077 ( 1.296 3.281 1.645) 3.892 7.261 ( -2.353 -2.057 -0.984) 3.277 7.261 ( 2.353 -2.057 -0.984) 3.277 9.656 ( -0.711 -2.103 0.048) 2.220 9.656 ( 0.711 -2.103 0.048) 2.220 9.765 ( -0.776 -5.215 -1.007) 5.368 9.765 ( 0.776 -5.215 -1.007) 5.368 10.165 ( -1.327 2.667 2.503) 3.891 10.165 ( 1.327 2.667 2.503) 3.891 10.252 ( -2.046 2.343 0.803) 3.212 10.252 ( 2.046 2.343 0.803) 3.212 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 0.000 14.519 -5.467) 15.514 1.923 ( 0.000 11.740 -2.027) 11.914 2.064 ( 0.000 4.659 3.082) 5.587 2.141 ( 0.000 4.716 0.849) 4.792 2.324 ( 0.000 -3.885 1.146) 4.050 2.338 ( 0.000 -1.672 -0.975) 1.935 2.445 ( 0.000 -0.672 -2.803) 2.882 2.594 ( 0.000 -9.558 -6.140) 11.360 2.613 ( 0.000 -0.249 0.883) 0.917 2.649 ( 0.000 1.431 0.430) 1.494 2.681 ( 0.000 -3.100 2.041) 3.712 2.810 ( 0.000 -2.378 -2.252) 3.275 2.928 ( 0.000 8.365 0.734) 8.397 3.046 ( 0.000 14.204 4.059) 14.773 3.049 ( 0.000 -2.763 -2.992) 4.073 3.180 ( 0.000 0.976 -4.539) 4.642 3.280 ( 0.000 2.903 -4.972) 5.757 3.321 ( 0.000 -0.013 0.812) 0.813 3.403 ( 0.000 2.148 1.601) 2.679 3.476 ( 0.000 3.781 0.753) 3.855 3.562 ( 0.000 -0.538 2.919) 2.968 3.670 ( 0.000 2.271 2.019) 3.039 3.808 ( 0.000 -4.831 -1.810) 5.159 3.880 ( 0.000 -9.986 0.566) 10.002 6.885 ( 0.000 1.294 -1.534) 2.007 6.947 ( 0.000 -1.485 -2.545) 2.946 7.065 ( 0.000 2.703 4.098) 4.909 7.154 ( 0.000 -1.856 2.712) 3.287 9.610 ( 0.000 -0.775 -0.835) 1.139 9.647 ( 0.000 -3.273 -1.152) 3.470 9.653 ( 0.000 -1.925 -0.716) 2.054 9.677 ( 0.000 -2.656 -0.196) 2.664 10.106 ( 0.000 2.196 -0.589) 2.274 10.180 ( 0.000 -0.791 -1.925) 2.082 10.260 ( 0.000 3.586 6.253) 7.209 10.349 ( 0.000 -0.675 4.297) 4.350 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.17 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -0.604 13.623 -3.295) 14.028 2.000 ( 3.190 7.827 -1.854) 8.653 2.042 ( -1.056 9.095 1.921) 9.356 2.159 ( 1.013 3.072 1.234) 3.462 2.277 ( -3.642 -1.743 1.399) 4.273 2.337 ( -0.496 -0.543 -0.108) 0.744 2.411 ( -2.608 -4.028 -4.005) 6.250 2.531 ( -3.850 -1.733 -0.104) 4.223 2.616 ( 0.712 -2.135 -0.883) 2.417 2.710 ( 3.297 -0.915 -0.355) 3.440 2.727 ( 3.743 -2.352 -3.126) 5.414 2.817 ( 0.463 -0.956 -1.627) 1.943 2.965 ( 3.063 3.167 0.438) 4.427 3.025 ( -1.257 -1.905 -2.492) 3.379 3.079 ( 2.890 13.162 3.727) 13.981 3.144 ( -3.173 1.512 -3.231) 4.775 3.268 ( -1.130 2.059 -5.176) 5.684 3.323 ( 0.412 1.546 1.536) 2.218 3.408 ( 0.492 1.375 1.263) 1.931 3.485 ( 0.566 1.773 0.838) 2.041 3.557 ( -0.445 0.221 1.343) 1.432 3.642 ( -2.453 1.923 1.984) 3.695 3.767 ( -4.287 -5.885 -1.459) 7.426 3.806 ( -6.071 -7.826 0.771) 9.935 6.944 ( 5.070 1.459 -1.082) 5.385 7.002 ( 4.813 -1.268 -1.990) 5.361 7.096 ( 2.654 2.604 3.698) 5.244 7.183 ( 2.409 -1.771 2.304) 3.774 9.611 ( 0.139 -0.815 -0.760) 1.123 9.642 ( -0.520 -2.260 -1.047) 2.544 9.653 ( 0.168 -2.499 -0.274) 2.520 9.680 ( 0.145 -3.230 -0.638) 3.295 10.126 ( 1.818 2.180 -0.138) 2.842 10.194 ( 1.331 -0.530 -1.417) 2.014 10.259 ( -0.148 3.383 5.750) 6.673 10.341 ( -0.798 -0.401 4.009) 4.107 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 2.239 11.632 -1.917) 12.000 1.998 ( -1.398 4.610 0.201) 4.822 2.077 ( 2.299 10.365 1.234) 10.688 2.149 ( -2.296 2.374 0.438) 3.331 2.220 ( -0.798 2.477 2.732) 3.773 2.287 ( -3.923 -1.300 -0.100) 4.134 2.391 ( 1.128 -4.654 -1.828) 5.126 2.470 ( -2.050 -0.200 -1.048) 2.311 2.626 ( 0.526 1.786 -1.437) 2.352 2.737 ( -3.177 0.817 -1.958) 3.820 2.800 ( 5.050 -1.197 -1.237) 5.335 2.868 ( 4.607 -1.918 -3.701) 6.213 2.969 ( -2.612 -2.610 -1.406) 3.952 3.064 ( 0.842 -2.034 -1.730) 2.800 3.066 ( -0.172 -0.213 -3.050) 3.062 3.178 ( 5.586 10.129 2.050) 11.748 3.237 ( -1.192 3.101 -3.671) 4.951 3.348 ( 2.142 2.476 2.292) 3.996 3.429 ( 1.186 -1.016 2.348) 2.820 3.472 ( -2.451 1.072 0.195) 2.682 3.546 ( -0.345 1.451 -0.497) 1.572 3.581 ( -4.229 -0.507 1.942) 4.681 3.622 ( -6.012 -5.809 0.591) 8.381 3.686 ( -5.777 -3.931 -0.073) 6.989 7.062 ( 5.340 2.067 0.106) 5.727 7.114 ( 4.561 0.390 -0.089) 4.578 7.157 ( 3.033 0.998 1.928) 3.730 7.231 ( 1.467 -1.642 1.324) 2.570 9.616 ( 0.259 -0.890 -0.548) 1.077 9.631 ( -0.488 -1.385 -0.488) 1.548 9.660 ( 0.432 -3.153 -0.467) 3.216 9.679 ( -0.267 -3.681 -0.841) 3.785 10.174 ( 2.495 2.222 1.078) 3.511 10.231 ( 1.912 0.246 0.160) 1.934 10.251 ( -0.612 2.647 4.188) 4.992 10.316 ( -1.522 0.074 3.090) 3.445 ======================= Grid point 108 (44/96) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -2.849 7.847 -0.930) 8.399 1.955 ( 2.849 7.847 -0.930) 8.399 2.109 ( -1.279 6.301 1.671) 6.643 2.109 ( 1.279 6.301 1.671) 6.643 2.226 ( -1.398 0.432 1.512) 2.104 2.226 ( 1.398 0.432 1.512) 2.104 2.430 ( -2.034 -2.163 -1.588) 3.367 2.430 ( 2.034 -2.163 -1.588) 3.367 2.659 ( -3.037 2.861 -1.153) 4.329 2.659 ( 3.037 2.861 -1.153) 4.329 2.899 ( -4.043 -2.114 -1.046) 4.681 2.899 ( 4.043 -2.114 -1.046) 4.681 2.973 ( -4.956 -1.079 -4.605) 6.851 2.973 ( 4.956 -1.079 -4.605) 6.851 3.163 ( -4.093 -1.875 -4.165) 6.133 3.163 ( 4.093 -1.875 -4.165) 6.133 3.336 ( -7.028 6.514 3.469) 10.191 3.336 ( 7.028 6.514 3.469) 10.191 3.425 ( -4.719 0.178 2.282) 5.245 3.425 ( 4.719 0.178 2.282) 5.245 3.532 ( -2.616 -2.211 -0.635) 3.484 3.532 ( 2.616 -2.211 -0.635) 3.484 3.589 ( -1.335 -2.088 0.771) 2.596 3.589 ( 1.335 -2.088 0.771) 2.596 7.140 ( -1.665 2.701 1.413) 3.473 7.140 ( 1.665 2.701 1.413) 3.473 7.224 ( -2.247 -1.588 0.296) 2.767 7.224 ( 2.247 -1.588 0.296) 2.767 9.622 ( -0.355 -1.025 -0.366) 1.145 9.622 ( 0.355 -1.025 -0.366) 1.145 9.670 ( -0.510 -3.596 -0.710) 3.701 9.670 ( 0.510 -3.596 -0.710) 3.701 10.221 ( -1.846 2.502 2.724) 4.134 10.221 ( 1.846 2.502 2.724) 4.134 10.278 ( -2.055 0.215 1.607) 2.617 10.278 ( 2.055 0.215 1.607) 2.617 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 0.000 -0.270 0.500) 0.568 2.026 ( 0.000 0.270 0.500) 0.568 2.243 ( 0.000 -4.473 -0.769) 4.539 2.243 ( 0.000 4.473 -0.769) 4.539 2.306 ( 0.000 -3.753 -1.686) 4.114 2.306 ( 0.000 3.753 -1.686) 4.114 2.406 ( 0.000 -3.599 -2.329) 4.286 2.406 ( 0.000 3.599 -2.329) 4.286 2.620 ( 0.000 -1.190 0.592) 1.329 2.620 ( 0.000 1.190 0.592) 1.329 2.732 ( 0.000 -4.540 -0.702) 4.594 2.732 ( 0.000 4.540 -0.702) 4.594 2.994 ( 0.000 -2.119 -1.015) 2.350 2.994 ( 0.000 2.119 -1.015) 2.350 3.220 ( 0.000 -3.526 -7.854) 8.609 3.220 ( 0.000 3.526 -7.854) 8.609 3.329 ( 0.000 -6.165 1.681) 6.390 3.329 ( 0.000 6.165 1.681) 6.390 3.463 ( 0.000 -4.889 2.629) 5.551 3.463 ( 0.000 4.889 2.629) 5.551 3.643 ( 0.000 -9.935 2.276) 10.192 3.643 ( 0.000 9.935 2.276) 10.192 3.740 ( 0.000 -4.000 0.198) 4.005 3.740 ( 0.000 4.000 0.198) 4.005 6.915 ( 0.000 -1.529 -2.068) 2.572 6.915 ( 0.000 1.529 -2.068) 2.572 7.114 ( 0.000 -2.081 3.749) 4.288 7.114 ( 0.000 2.081 3.749) 4.288 9.607 ( 0.000 -0.714 -1.211) 1.406 9.607 ( 0.000 0.714 -1.211) 1.406 9.641 ( 0.000 -0.666 -0.275) 0.721 9.641 ( 0.000 0.666 -0.275) 0.721 10.149 ( 0.000 -1.898 -1.636) 2.506 10.149 ( 0.000 1.898 -1.636) 2.506 10.321 ( 0.000 -2.125 5.952) 6.320 10.321 ( 0.000 2.125 5.952) 6.320 ======================= Grid point 114 (46/96) ======================= q-point: ( 0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 0.196 -1.505 0.490) 1.595 2.026 ( 0.196 1.505 0.490) 1.595 2.238 ( -0.947 -5.974 -1.632) 6.265 2.238 ( -0.947 5.974 -1.632) 6.265 2.287 ( -1.452 -3.549 -0.746) 3.907 2.287 ( -1.452 3.549 -0.746) 3.907 2.389 ( -1.088 -8.791 0.858) 8.900 2.389 ( -1.088 8.791 0.858) 8.900 2.653 ( 3.076 -3.963 -2.199) 5.478 2.653 ( 3.076 3.963 -2.199) 5.478 2.755 ( 1.589 -3.749 -1.430) 4.316 2.755 ( 1.589 3.749 -1.430) 4.316 2.985 ( -0.527 -1.046 -0.792) 1.413 2.985 ( -0.527 1.046 -0.792) 1.413 3.198 ( -1.944 -3.558 -5.961) 7.209 3.198 ( -1.944 3.558 -5.961) 7.209 3.341 ( 1.189 -4.582 0.340) 4.746 3.341 ( 1.189 4.582 0.340) 4.746 3.472 ( 0.674 -5.303 2.512) 5.907 3.472 ( 0.674 5.303 2.512) 5.907 3.594 ( -4.151 -8.312 2.451) 9.609 3.594 ( -4.151 8.312 2.451) 9.609 3.707 ( -2.983 -3.571 0.110) 4.654 3.707 ( -2.983 3.571 0.110) 4.654 6.974 ( 5.145 -1.392 -1.561) 5.554 6.974 ( 5.145 1.392 -1.561) 5.554 7.144 ( 2.513 -2.044 3.347) 4.658 7.144 ( 2.513 2.044 3.347) 4.658 9.608 ( 0.147 -0.701 -1.098) 1.311 9.608 ( 0.147 0.701 -1.098) 1.311 9.638 ( -0.263 -0.756 -0.277) 0.847 9.638 ( -0.263 0.756 -0.277) 0.847 10.168 ( 1.697 -1.761 -1.075) 2.671 10.168 ( 1.697 1.761 -1.075) 2.671 10.316 ( -0.460 -1.974 5.484) 5.847 10.316 ( -0.460 1.974 5.484) 5.847 ======================= Grid point 116 (47/96) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 1.507 -1.875 0.133) 2.409 2.042 ( 1.507 1.875 0.133) 2.409 2.176 ( -4.202 -5.378 -2.195) 7.169 2.176 ( -4.202 5.378 -2.195) 7.169 2.289 ( 1.507 -4.033 1.668) 4.617 2.289 ( 1.507 4.033 1.668) 4.617 2.366 ( -1.295 -8.522 2.734) 9.043 2.366 ( -1.295 8.522 2.734) 9.043 2.729 ( 3.294 -6.659 -4.036) 8.455 2.729 ( 3.294 6.659 -4.036) 8.455 2.778 ( 0.437 -2.891 -2.243) 3.685 2.778 ( 0.437 2.891 -2.243) 3.685 2.988 ( 1.316 -2.987 -1.641) 3.653 2.988 ( 1.316 2.987 -1.641) 3.653 3.143 ( -3.460 -5.531 -4.915) 8.168 3.143 ( -3.460 5.531 -4.915) 8.168 3.378 ( 2.383 -1.961 0.300) 3.101 3.378 ( 2.383 1.961 0.300) 3.101 3.482 ( -0.292 -5.239 2.671) 5.888 3.482 ( -0.292 5.239 2.671) 5.888 3.508 ( -2.620 -2.709 2.149) 4.338 3.508 ( -2.620 2.709 2.149) 4.338 3.623 ( -4.719 -2.760 0.331) 5.477 3.623 ( -4.719 2.760 0.331) 5.477 7.098 ( 5.824 -1.351 -0.366) 5.990 7.098 ( 5.824 1.351 -0.366) 5.990 7.194 ( 1.570 -1.904 2.328) 3.393 7.194 ( 1.570 1.904 2.328) 3.393 9.613 ( 0.315 -0.663 -0.818) 1.099 9.613 ( 0.315 0.663 -0.818) 1.099 9.630 ( -0.416 -0.794 -0.334) 0.956 9.630 ( -0.416 0.794 -0.334) 0.956 10.214 ( 2.478 -1.512 0.409) 2.931 10.214 ( 2.478 1.512 0.409) 2.931 10.299 ( -1.225 -1.656 4.182) 4.662 10.299 ( -1.225 1.656 4.182) 4.662 ======================= Grid point 118 (48/96) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -2.665 -5.007 -0.771) 5.724 2.093 ( 1.372 -4.875 -0.771) 5.123 2.093 ( -1.372 4.875 -0.771) 5.123 2.093 ( 2.665 5.007 -0.771) 5.724 2.330 ( -2.030 -6.704 2.345) 7.387 2.330 ( 1.990 -6.701 2.345) 7.373 2.330 ( -1.990 6.701 2.345) 7.373 2.330 ( 2.030 6.704 2.345) 7.387 2.772 ( -1.062 -7.001 -2.736) 7.591 2.772 ( 1.061 -7.001 -2.736) 7.591 2.772 ( -1.061 7.001 -2.736) 7.591 2.772 ( 1.062 7.001 -2.736) 7.591 3.053 ( -4.462 -6.074 -4.106) 8.583 3.053 ( 4.291 -6.043 -4.106) 8.473 3.053 ( -4.291 6.043 -4.106) 8.473 3.053 ( 4.462 6.074 -4.106) 8.583 3.436 ( -2.687 -1.444 1.797) 3.541 3.436 ( 0.178 -0.535 1.797) 1.884 3.436 ( -0.178 0.535 1.797) 1.884 3.436 ( 2.687 1.444 1.797) 3.541 3.531 ( -3.358 -3.006 1.185) 4.660 3.531 ( 2.957 -2.898 1.185) 4.307 3.531 ( -2.957 2.898 1.185) 4.307 3.531 ( 3.358 3.006 1.185) 4.660 7.188 ( -2.223 -1.910 1.018) 3.102 7.188 ( 0.888 -1.615 1.018) 2.106 7.188 ( -0.888 1.615 1.018) 2.106 7.188 ( 2.223 1.910 1.018) 3.102 9.621 ( -0.314 -1.085 -0.521) 1.243 9.621 ( 0.212 -1.079 -0.521) 1.216 9.621 ( -0.212 1.079 -0.521) 1.216 9.621 ( 0.314 1.085 -0.521) 1.243 10.264 ( -2.117 -1.464 2.340) 3.478 10.264 ( 1.753 -1.338 2.340) 3.215 10.264 ( -1.753 1.338 2.340) 3.215 10.264 ( 2.117 1.464 2.340) 3.478 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 0.000 22.272) 22.272 1.083 ( 0.000 0.000 24.820) 24.820 1.275 ( 0.000 0.000 23.757) 23.757 1.906 ( 0.000 0.000 -11.190) 11.190 1.925 ( 0.000 0.000 -17.002) 17.002 2.180 ( 0.000 0.000 12.615) 12.615 2.298 ( 0.000 0.000 -11.120) 11.120 2.643 ( 0.000 0.000 -8.358) 8.358 2.657 ( 0.000 0.000 2.229) 2.229 2.688 ( 0.000 0.000 3.898) 3.898 2.699 ( 0.000 0.000 3.189) 3.189 2.731 ( 0.000 0.000 -0.903) 0.903 2.839 ( 0.000 0.000 -4.969) 4.969 2.855 ( 0.000 0.000 -3.434) 3.434 2.860 ( 0.000 0.000 3.271) 3.271 2.999 ( 0.000 0.000 -3.524) 3.524 3.211 ( 0.000 0.000 1.482) 1.482 3.265 ( 0.000 0.000 -1.501) 1.501 3.287 ( 0.000 0.000 6.083) 6.083 3.420 ( 0.000 0.000 -0.688) 0.688 3.668 ( 0.000 0.000 4.691) 4.691 3.898 ( 0.000 0.000 7.725) 7.725 3.979 ( 0.000 0.000 -7.550) 7.550 4.135 ( 0.000 0.000 -4.178) 4.178 6.832 ( 0.000 0.000 0.272) 0.272 6.929 ( 0.000 0.000 -4.221) 4.221 6.950 ( 0.000 0.000 5.367) 5.367 7.235 ( 0.000 0.000 -7.929) 7.929 9.752 ( 0.000 0.000 4.596) 4.596 9.917 ( 0.000 0.000 1.259) 1.259 9.933 ( 0.000 0.000 -3.873) 3.873 9.954 ( 0.000 0.000 1.946) 1.946 9.980 ( 0.000 0.000 -1.566) 1.566 10.032 ( 0.000 0.000 -1.674) 1.674 10.104 ( 0.000 0.000 0.682) 0.682 10.125 ( 0.000 0.000 -0.363) 0.363 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 6.067 0.000 18.814) 19.768 1.197 ( 10.082 0.000 21.548) 23.790 1.470 ( 13.330 0.000 11.394) 17.536 1.899 ( 1.246 0.000 -3.847) 4.044 1.960 ( 3.072 0.000 -15.538) 15.839 2.073 ( -7.486 0.000 11.460) 13.688 2.331 ( -2.350 0.000 -7.517) 7.876 2.434 ( -11.873 0.000 4.374) 12.653 2.599 ( -0.360 0.000 -9.029) 9.036 2.614 ( -7.642 0.000 -3.856) 8.559 2.669 ( -0.063 0.000 3.324) 3.324 2.870 ( 8.038 0.000 2.532) 8.427 2.875 ( 2.154 0.000 4.065) 4.600 2.893 ( 3.515 0.000 -4.038) 5.353 2.956 ( 6.198 0.000 -1.732) 6.436 3.057 ( 0.923 0.000 -3.228) 3.357 3.218 ( 1.341 0.000 2.296) 2.659 3.285 ( -0.218 0.000 5.629) 5.633 3.316 ( 3.290 0.000 -4.907) 5.907 3.409 ( -1.081 0.000 -0.688) 1.282 3.597 ( -6.453 0.000 5.710) 8.617 3.726 ( -9.194 0.000 6.141) 11.056 4.046 ( -0.607 0.000 -7.344) 7.369 4.102 ( -1.027 0.000 -4.564) 4.678 6.873 ( 2.972 0.000 0.313) 2.988 6.970 ( 1.900 0.000 3.868) 4.309 7.017 ( 6.987 0.000 -5.014) 8.600 7.255 ( 1.597 0.000 -7.827) 7.989 9.766 ( 1.282 0.000 4.611) 4.786 9.919 ( 0.175 0.000 1.266) 1.278 9.935 ( -0.346 0.000 -2.813) 2.834 9.949 ( -0.343 0.000 1.704) 1.739 9.985 ( 0.387 0.000 -1.398) 1.451 10.029 ( -0.313 0.000 -1.651) 1.681 10.071 ( -1.881 0.000 1.639) 2.495 10.124 ( 0.171 0.000 -0.694) 0.715 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 14.678 0.000 10.833) 18.243 1.465 ( 14.612 0.000 15.465) 21.276 1.692 ( 8.354 0.000 -9.256) 12.468 1.812 ( -11.489 0.000 8.219) 14.126 2.001 ( -3.093 0.000 -4.936) 5.825 2.137 ( 14.359 0.000 12.799) 19.235 2.151 ( -11.616 0.000 -6.536) 13.329 2.221 ( -4.666 0.000 -1.150) 4.805 2.447 ( -8.064 0.000 -6.564) 10.398 2.639 ( -2.423 0.000 -3.996) 4.673 2.698 ( 5.182 0.000 2.659) 5.825 2.911 ( -1.389 0.000 1.945) 2.391 2.983 ( 4.019 0.000 0.436) 4.043 3.009 ( 5.196 0.000 2.230) 5.654 3.041 ( 2.230 0.000 -3.371) 4.042 3.066 ( 3.538 0.000 -0.410) 3.562 3.239 ( -2.219 0.000 4.077) 4.642 3.285 ( 0.628 0.000 3.840) 3.891 3.310 ( -2.323 0.000 -2.253) 3.237 3.374 ( -2.212 0.000 -0.465) 2.260 3.483 ( -3.055 0.000 3.284) 4.485 3.565 ( -6.057 0.000 6.898) 9.179 4.002 ( -1.126 0.000 -10.033) 10.096 4.078 ( -2.308 0.000 -9.633) 9.906 6.941 ( 3.328 0.000 2.597) 4.221 7.004 ( 0.940 0.000 4.234) 4.337 7.163 ( 6.065 0.000 -7.603) 9.726 7.281 ( 0.409 0.000 -7.758) 7.768 9.802 ( 2.018 0.000 4.532) 4.961 9.900 ( -2.542 0.000 1.970) 3.216 9.924 ( 0.318 0.000 1.294) 1.332 9.941 ( -0.435 0.000 1.477) 1.540 9.995 ( 0.552 0.000 -1.360) 1.467 10.020 ( -0.530 0.000 -1.580) 1.666 10.072 ( 1.596 0.000 -1.269) 2.039 10.125 ( -0.256 0.000 -2.114) 2.130 ======================= Grid point 157 (52/96) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -14.873 0.000 7.567) 16.687 1.530 ( 14.873 0.000 7.567) 16.687 1.777 ( -14.420 0.000 9.567) 17.305 1.777 ( 14.420 0.000 9.567) 17.305 1.895 ( -11.435 0.000 -9.267) 14.719 1.895 ( 11.435 0.000 -9.267) 14.719 2.286 ( -6.927 0.000 -8.857) 11.244 2.286 ( 6.927 0.000 -8.857) 11.244 2.465 ( -13.706 0.000 7.676) 15.709 2.465 ( 13.706 0.000 7.676) 15.709 2.815 ( -5.523 0.000 1.433) 5.706 2.815 ( 5.523 0.000 1.433) 5.706 3.070 ( -4.154 0.000 0.060) 4.155 3.070 ( 4.154 0.000 0.060) 4.155 3.084 ( -1.715 0.000 1.615) 2.356 3.084 ( 1.715 0.000 1.615) 2.356 3.234 ( -5.721 0.000 -0.400) 5.735 3.234 ( 5.721 0.000 -0.400) 5.735 3.321 ( -2.562 0.000 0.818) 2.690 3.321 ( 2.562 0.000 0.818) 2.690 3.475 ( -2.711 0.000 5.828) 6.427 3.475 ( 2.711 0.000 5.828) 6.427 4.021 ( -2.464 0.000 -12.125) 12.373 4.021 ( 2.464 0.000 -12.125) 12.373 6.997 ( -1.670 0.000 3.996) 4.331 6.997 ( 1.670 0.000 3.996) 4.331 7.258 ( -2.817 0.000 -7.856) 8.346 7.258 ( 2.817 0.000 -7.856) 8.346 9.848 ( -2.363 0.000 4.002) 4.647 9.848 ( 2.363 0.000 4.002) 4.647 9.932 ( -0.410 0.000 1.359) 1.420 9.932 ( 0.410 0.000 1.359) 1.420 10.007 ( -0.604 0.000 -1.466) 1.585 10.007 ( 0.604 0.000 -1.466) 1.585 10.108 ( -1.423 0.000 -2.644) 3.003 10.108 ( 1.423 0.000 -2.644) 3.003 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 -2.069 21.912) 22.009 1.061 ( 0.000 10.289 17.873) 20.623 1.638 ( 0.000 22.063 14.724) 26.525 1.874 ( 0.000 -3.127 -17.700) 17.975 1.961 ( 0.000 5.918 -5.519) 8.092 2.180 ( 0.000 0.116 12.283) 12.284 2.401 ( 0.000 7.725 -7.086) 10.482 2.633 ( 0.000 -2.355 -0.119) 2.358 2.635 ( 0.000 -2.140 2.136) 3.024 2.700 ( 0.000 2.716 -5.069) 5.751 2.728 ( 0.000 1.008 3.392) 3.538 2.789 ( 0.000 4.988 -1.928) 5.348 2.791 ( 0.000 -1.096 1.361) 1.748 2.824 ( 0.000 -1.258 -4.863) 5.023 2.861 ( 0.000 -2.415 -1.089) 2.649 2.972 ( 0.000 -2.259 -3.786) 4.408 3.229 ( 0.000 1.959 1.418) 2.418 3.268 ( 0.000 0.956 -1.147) 1.493 3.328 ( 0.000 2.678 3.847) 4.687 3.373 ( 0.000 -3.305 1.436) 3.603 3.659 ( 0.000 -0.764 4.773) 4.834 3.857 ( 0.000 -3.581 8.366) 9.100 3.966 ( 0.000 -1.720 -8.304) 8.480 4.160 ( 0.000 0.881 -5.886) 5.952 6.835 ( 0.000 0.239 0.308) 0.390 6.928 ( 0.000 -0.085 -4.065) 4.066 6.970 ( 0.000 1.817 5.171) 5.481 7.221 ( 0.000 -0.994 -6.388) 6.465 9.728 ( 0.000 -1.912 3.545) 4.028 9.856 ( 0.000 -3.748 -2.162) 4.327 9.921 ( 0.000 -2.609 0.216) 2.618 9.929 ( 0.000 -5.299 0.611) 5.334 9.995 ( 0.000 2.938 0.429) 2.969 10.027 ( 0.000 3.418 -0.799) 3.511 10.116 ( 0.000 1.657 2.500) 2.999 10.224 ( 0.000 5.103 -3.464) 6.168 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.17 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 8.533 3.331 16.593) 18.953 1.178 ( 10.442 5.213 16.446) 20.166 1.698 ( 3.721 13.284 -0.030) 13.796 1.920 ( 4.007 1.468 -6.859) 8.078 2.002 ( 4.066 7.003 -2.378) 8.440 2.096 ( -5.073 2.463 11.078) 12.430 2.378 ( -5.811 3.473 -5.674) 8.833 2.435 ( -11.614 -0.149 4.072) 12.309 2.608 ( -3.439 -0.925 -1.476) 3.855 2.647 ( -2.888 3.573 -3.953) 6.061 2.682 ( -0.460 1.908 -2.556) 3.223 2.827 ( 3.022 -3.539 3.069) 5.575 2.865 ( 4.813 -0.419 -2.905) 5.637 2.912 ( 6.740 2.111 0.660) 7.094 2.968 ( 6.618 0.625 -1.142) 6.745 3.034 ( 2.096 -2.344 -4.528) 5.512 3.214 ( -0.270 0.871 2.959) 3.096 3.309 ( 1.541 -0.082 -2.792) 3.190 3.340 ( 1.844 3.443 2.596) 4.690 3.367 ( -0.647 -2.774 1.046) 3.035 3.595 ( -5.912 -0.423 5.153) 7.854 3.710 ( -8.781 -1.609 5.642) 10.560 4.010 ( -0.173 -3.411 -6.791) 7.602 4.104 ( -3.854 -0.496 -5.385) 6.641 6.877 ( 3.382 0.413 0.465) 3.439 6.982 ( 2.305 1.037 2.507) 3.561 7.015 ( 5.986 0.088 -2.792) 6.606 7.243 ( 1.702 -0.946 -6.466) 6.753 9.739 ( 0.977 -2.149 3.461) 4.190 9.852 ( -0.555 -4.272 -1.449) 4.545 9.910 ( -0.452 -3.128 0.994) 3.313 9.932 ( -0.052 -2.836 0.356) 2.859 10.017 ( 1.860 2.234 -0.365) 2.930 10.033 ( 0.575 3.579 -0.708) 3.694 10.117 ( 0.024 1.760 1.606) 2.383 10.188 ( -2.706 5.176 -1.882) 6.137 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.33 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 14.064 5.273 9.647) 17.852 1.458 ( 15.290 1.800 12.026) 19.536 1.775 ( 3.705 5.272 -8.676) 10.808 1.840 ( -9.279 2.993 6.843) 11.912 2.034 ( -2.988 2.960 -5.229) 6.711 2.170 ( -11.161 1.669 -6.135) 12.845 2.217 ( -5.324 -0.127 -1.019) 5.422 2.247 ( 13.692 10.094 13.565) 21.757 2.455 ( -8.176 0.380 -6.899) 10.704 2.664 ( -2.377 1.309 2.455) 3.660 2.715 ( 4.740 2.508 -1.696) 5.625 2.881 ( 1.076 -2.812 1.378) 3.312 2.968 ( 3.824 -0.843 0.750) 3.987 3.031 ( 1.207 -0.045 -2.808) 3.056 3.056 ( 5.846 3.030 -0.777) 6.630 3.098 ( 5.038 1.891 -0.834) 5.445 3.201 ( -1.048 -0.957 4.125) 4.362 3.287 ( -5.739 -0.776 2.719) 6.398 3.334 ( -1.852 -1.419 1.055) 2.561 3.372 ( 2.005 3.391 0.454) 3.965 3.489 ( -3.794 0.108 1.516) 4.087 3.557 ( -4.993 -0.863 4.725) 6.928 3.958 ( -2.332 -4.091 -8.621) 9.823 4.035 ( -3.350 -3.930 -8.445) 9.899 6.955 ( 3.677 1.233 2.297) 4.507 7.019 ( 1.039 1.459 4.391) 4.742 7.155 ( 6.104 -0.673 -6.483) 8.930 7.272 ( 0.552 -0.773 -6.644) 6.712 9.766 ( 1.467 -2.759 3.126) 4.420 9.830 ( -1.439 -4.325 0.818) 4.631 9.910 ( 0.342 -2.119 0.641) 2.240 9.927 ( -0.334 -1.891 0.385) 1.959 10.050 ( 0.992 4.004 -0.472) 4.152 10.063 ( 2.121 2.318 -1.342) 3.417 10.109 ( -0.884 3.029 0.199) 3.162 10.140 ( -1.492 2.777 -0.775) 3.246 ======================= Grid point 164 (56/96) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -13.801 3.707 7.118) 15.965 1.570 ( 13.801 3.707 7.118) 15.965 1.788 ( -15.456 1.508 7.490) 17.241 1.788 ( 15.456 1.508 7.490) 17.241 1.942 ( -9.818 4.041 -7.344) 12.910 1.942 ( 9.818 4.041 -7.344) 12.910 2.288 ( -7.312 0.227 -9.358) 11.878 2.288 ( 7.312 0.227 -9.358) 11.878 2.525 ( -10.933 5.347 7.168) 14.124 2.525 ( 10.933 5.347 7.168) 14.124 2.822 ( -5.106 0.638 1.444) 5.345 2.822 ( 5.106 0.638 1.444) 5.345 3.041 ( -3.582 -1.876 -0.110) 4.045 3.041 ( 3.582 -1.876 -0.110) 4.045 3.135 ( -1.763 3.440 2.126) 4.412 3.135 ( 1.763 3.440 2.126) 4.412 3.213 ( -1.369 -1.003 -0.108) 1.701 3.213 ( 1.369 -1.003 -0.108) 1.701 3.331 ( -3.684 0.506 2.162) 4.302 3.331 ( 3.684 0.506 2.162) 4.302 3.481 ( -3.426 0.580 2.612) 4.347 3.481 ( 3.426 0.580 2.612) 4.347 3.965 ( -2.667 -5.122 -10.563) 12.038 3.965 ( 2.667 -5.122 -10.563) 12.038 7.014 ( -1.609 1.580 3.831) 4.446 7.014 ( 1.609 1.580 3.831) 4.446 7.250 ( -2.784 -0.629 -6.819) 7.392 7.250 ( 2.784 -0.629 -6.819) 7.392 9.798 ( -1.547 -3.549 2.355) 4.531 9.798 ( 1.547 -3.549 2.355) 4.531 9.919 ( -0.442 -1.763 0.439) 1.870 9.919 ( 0.442 -1.763 0.439) 1.870 10.073 ( -1.071 4.807 -0.403) 4.941 10.073 ( 1.071 4.807 -0.403) 4.941 10.114 ( -1.357 1.067 -1.178) 2.090 10.114 ( 1.357 1.067 -1.178) 2.090 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.000 13.789 8.895) 16.409 1.328 ( 0.000 14.177 8.514) 16.537 1.852 ( 0.000 1.872 -13.572) 13.700 1.979 ( 0.000 9.313 -8.721) 12.759 2.188 ( 0.000 1.783 8.229) 8.420 2.254 ( 0.000 21.313 18.352) 28.125 2.521 ( 0.000 0.109 -2.185) 2.188 2.567 ( 0.000 -4.159 1.439) 4.401 2.573 ( 0.000 -0.197 -2.604) 2.612 2.698 ( 0.000 -2.449 2.076) 3.211 2.735 ( 0.000 -2.159 1.060) 2.405 2.786 ( 0.000 -2.377 -1.840) 3.006 2.825 ( 0.000 1.103 -7.039) 7.125 2.859 ( 0.000 4.022 2.874) 4.943 2.930 ( 0.000 8.677 -8.119) 11.883 2.936 ( 0.000 0.761 -1.277) 1.487 3.272 ( 0.000 -0.421 2.579) 2.613 3.300 ( 0.000 1.892 -1.833) 2.635 3.314 ( 0.000 -0.347 0.214) 0.407 3.369 ( 0.000 0.541 -0.402) 0.674 3.639 ( 0.000 -1.182 5.261) 5.392 3.778 ( 0.000 -3.071 9.312) 9.805 3.909 ( 0.000 -3.461 -7.118) 7.915 4.133 ( 0.000 -3.553 -6.207) 7.152 6.842 ( 0.000 0.432 0.332) 0.545 6.924 ( 0.000 -0.305 -3.590) 3.602 7.022 ( 0.000 2.999 4.739) 5.609 7.204 ( 0.000 -0.503 -3.565) 3.600 9.683 ( 0.000 -2.356 1.838) 2.988 9.770 ( 0.000 -4.375 -2.305) 4.945 9.827 ( 0.000 -4.559 0.315) 4.570 9.836 ( 0.000 -5.192 -0.715) 5.241 10.050 ( 0.000 2.181 1.755) 2.799 10.104 ( 0.000 3.350 -0.824) 3.449 10.183 ( 0.000 4.558 4.311) 6.274 10.308 ( 0.000 3.362 -2.366) 4.111 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.17 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 9.114 11.850 8.203) 17.052 1.396 ( 6.442 13.414 7.998) 16.894 1.852 ( 0.549 4.036 -11.009) 11.738 1.996 ( 0.316 5.384 -6.543) 8.480 2.139 ( -3.324 3.949 3.113) 6.028 2.334 ( 6.446 18.685 15.421) 25.069 2.414 ( -9.195 -0.802 3.452) 9.854 2.441 ( -8.173 1.681 -3.356) 8.994 2.568 ( -3.069 -2.318 -2.604) 4.644 2.667 ( -2.291 -1.684 1.787) 3.358 2.741 ( 1.993 0.763 -2.255) 3.105 2.772 ( 2.239 -1.322 1.676) 3.093 2.891 ( 2.891 3.680 -5.830) 7.475 2.950 ( 5.958 -0.542 -1.047) 6.073 2.978 ( 3.818 -0.991 -1.776) 4.326 3.011 ( 5.674 4.680 -2.680) 7.828 3.240 ( -1.359 0.106 3.096) 3.383 3.303 ( -1.080 -0.340 0.877) 1.432 3.335 ( 1.562 0.404 -2.294) 2.804 3.401 ( 2.874 1.733 -1.405) 3.638 3.578 ( -5.589 -1.069 5.554) 7.951 3.676 ( -6.975 -0.752 5.665) 9.017 3.918 ( -1.092 -5.004 -5.259) 7.340 4.057 ( -6.252 -4.064 -5.302) 9.149 6.890 ( 4.163 0.875 0.675) 4.308 6.989 ( 5.224 -0.381 -3.081) 6.077 7.047 ( 2.418 2.792 3.752) 5.265 7.226 ( 1.746 -0.511 -3.730) 4.150 9.689 ( 0.564 -2.537 1.738) 3.127 9.761 ( -0.753 -4.321 -1.482) 4.629 9.824 ( 0.235 -4.635 0.186) 4.645 9.849 ( 0.638 -4.936 -1.057) 5.088 10.068 ( 1.624 2.295 1.507) 3.190 10.113 ( 0.861 3.529 -0.637) 3.688 10.183 ( -0.109 4.396 3.747) 5.777 10.284 ( -2.077 4.015 -1.561) 4.782 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 12.814 8.583 6.753) 16.836 1.588 ( 11.445 10.121 6.735) 16.697 1.862 ( -3.396 3.585 -0.037) 4.939 1.945 ( -0.785 6.541 -2.856) 7.181 2.111 ( -5.197 4.130 -3.097) 7.325 2.200 ( -3.896 0.687 -3.336) 5.175 2.241 ( -9.764 3.217 -3.497) 10.859 2.444 ( -6.742 -1.382 -6.554) 9.503 2.515 ( 7.607 13.273 10.515) 18.564 2.671 ( 1.006 -0.247 4.817) 4.927 2.795 ( 1.797 3.410 -1.620) 4.181 2.816 ( 2.893 -2.586 -0.105) 3.882 2.971 ( 3.774 1.792 -1.142) 4.331 3.000 ( 0.697 -2.460 -4.179) 4.899 3.108 ( 6.402 0.170 -0.136) 6.405 3.127 ( 4.434 1.423 1.579) 4.917 3.215 ( -1.133 0.056 4.224) 4.373 3.269 ( -1.595 1.098 3.773) 4.241 3.338 ( -3.072 2.115 -1.992) 4.229 3.434 ( 0.872 1.676 2.040) 2.781 3.498 ( -1.703 0.755 -2.398) 3.037 3.534 ( -4.797 -0.335 2.859) 5.594 3.846 ( -4.503 -6.176 -5.489) 9.410 3.924 ( -5.775 -6.484 -5.692) 10.382 6.989 ( 4.584 1.933 1.939) 5.340 7.064 ( 1.443 2.583 3.492) 4.578 7.143 ( 5.805 -0.276 -3.748) 6.915 7.257 ( 0.683 -0.477 -4.092) 4.176 9.704 ( 0.846 -2.977 1.429) 3.409 9.742 ( -0.959 -3.976 -0.065) 4.090 9.836 ( 0.714 -4.622 -0.359) 4.691 9.856 ( -0.008 -4.717 -1.116) 4.847 10.110 ( 2.200 2.613 1.168) 3.610 10.140 ( 1.633 3.904 -0.188) 4.236 10.176 ( -0.577 4.044 2.461) 4.769 10.234 ( -2.473 4.736 -0.403) 5.358 ======================= Grid point 171 (60/96) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -11.529 6.080 5.659) 14.210 1.675 ( 11.529 6.080 5.659) 14.210 1.857 ( -13.686 5.312 5.575) 15.704 1.857 ( 13.686 5.312 5.575) 15.704 2.047 ( -7.885 5.829 -5.598) 11.291 2.047 ( 7.885 5.829 -5.598) 11.291 2.293 ( -6.934 0.200 -9.328) 11.625 2.293 ( 6.934 0.200 -9.328) 11.625 2.643 ( -3.948 4.318 5.575) 8.082 2.643 ( 3.948 4.318 5.575) 8.082 2.842 ( -1.570 1.178 -1.177) 2.288 2.842 ( 1.570 1.178 -1.177) 2.288 3.010 ( -1.757 -0.214 0.237) 1.786 3.010 ( 1.757 -0.214 0.237) 1.786 3.156 ( -2.033 -1.235 5.966) 6.422 3.156 ( 2.033 -1.235 5.966) 6.422 3.242 ( -4.963 2.290 -1.252) 5.607 3.242 ( 4.963 2.290 -1.252) 5.607 3.356 ( -7.117 2.893 2.611) 8.114 3.356 ( 7.117 2.893 2.611) 8.114 3.496 ( -3.097 0.726 -1.854) 3.682 3.496 ( 3.097 0.726 -1.854) 3.682 3.823 ( -2.979 -7.921 -6.785) 10.847 3.823 ( 2.979 -7.921 -6.785) 10.847 7.060 ( -1.873 2.717 3.280) 4.653 7.060 ( 1.873 2.717 3.280) 4.653 7.237 ( -2.786 -0.477 -4.402) 5.231 7.237 ( 2.786 -0.477 -4.402) 5.231 9.723 ( -0.911 -3.491 0.872) 3.712 9.723 ( 0.911 -3.491 0.872) 3.712 9.850 ( -0.533 -4.617 -0.806) 4.717 9.850 ( 0.533 -4.617 -0.806) 4.717 10.150 ( -1.435 3.117 1.397) 3.705 10.150 ( 1.435 3.117 1.397) 3.705 10.185 ( -2.110 4.706 0.054) 5.158 10.185 ( 2.110 4.706 0.054) 5.158 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 0.000 18.957 -0.480) 18.963 1.614 ( 0.000 12.731 -1.765) 12.853 1.967 ( 0.000 8.934 -2.983) 9.419 2.118 ( 0.000 4.035 0.827) 4.119 2.244 ( 0.000 4.485 0.957) 4.586 2.434 ( 0.000 -5.101 0.588) 5.134 2.467 ( 0.000 -4.904 -0.271) 4.912 2.588 ( 0.000 -2.480 -8.360) 8.720 2.629 ( 0.000 -0.164 0.753) 0.771 2.692 ( 0.000 -0.457 2.245) 2.291 2.736 ( 0.000 18.234 12.574) 22.149 2.755 ( 0.000 -0.710 -0.908) 1.153 2.764 ( 0.000 -4.536 -5.173) 6.880 2.944 ( 0.000 3.987 2.242) 4.574 2.989 ( 0.000 1.978 -1.595) 2.541 3.141 ( 0.000 8.547 -4.140) 9.497 3.195 ( 0.000 -4.505 1.635) 4.792 3.334 ( 0.000 0.250 -1.265) 1.289 3.348 ( 0.000 0.187 -4.664) 4.668 3.362 ( 0.000 2.686 -0.512) 2.734 3.618 ( 0.000 -0.370 5.557) 5.570 3.749 ( 0.000 -0.254 7.081) 7.085 3.833 ( 0.000 -3.613 -4.867) 6.061 4.023 ( 0.000 -6.609 -4.489) 7.989 6.852 ( 0.000 0.595 0.172) 0.619 6.915 ( 0.000 -0.580 -2.826) 2.885 7.087 ( 0.000 3.126 4.237) 5.265 7.200 ( 0.000 -0.049 -0.832) 0.833 9.634 ( 0.000 -2.286 0.330) 2.309 9.682 ( 0.000 -3.839 -1.999) 4.328 9.726 ( 0.000 -4.882 -0.216) 4.887 9.739 ( 0.000 -3.864 -0.365) 3.882 10.088 ( 0.000 1.510 1.860) 2.396 10.150 ( 0.000 0.981 -1.223) 1.568 10.287 ( 0.000 4.969 4.954) 7.017 10.375 ( 0.000 2.989 0.422) 3.019 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.17 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 5.019 16.512 0.967) 17.285 1.682 ( 5.960 13.161 -1.293) 14.505 1.965 ( -0.097 7.385 -1.810) 7.604 2.108 ( -1.082 4.878 0.888) 5.075 2.234 ( -0.665 4.945 -1.376) 5.176 2.354 ( -6.811 -2.727 1.532) 7.495 2.426 ( -3.582 -3.100 -0.783) 4.802 2.525 ( -5.758 -1.767 -6.439) 8.817 2.636 ( -0.090 0.963 -0.107) 0.974 2.685 ( 0.147 2.774 4.089) 4.944 2.714 ( 2.209 -2.719 -3.140) 4.705 2.802 ( 3.322 7.259 5.686) 9.801 2.875 ( 5.951 1.966 -1.165) 6.375 2.979 ( 3.571 1.405 0.924) 3.947 3.000 ( 0.792 0.789 -0.975) 1.483 3.138 ( -0.430 4.545 -0.955) 4.664 3.195 ( 0.155 -2.426 1.317) 2.765 3.315 ( -0.627 1.069 -0.418) 1.308 3.361 ( 1.721 1.991 -3.314) 4.232 3.414 ( 3.081 0.504 -2.734) 4.150 3.569 ( -4.396 0.566 5.279) 6.893 3.686 ( -4.759 0.985 3.759) 6.144 3.818 ( -2.311 -4.349 -3.015) 5.775 3.944 ( -6.855 -6.446 -3.650) 10.093 6.911 ( 5.086 1.076 0.483) 5.221 6.978 ( 5.483 -0.586 -2.522) 6.064 7.111 ( 2.033 3.143 3.888) 5.397 7.221 ( 1.769 -0.015 -1.006) 2.035 9.637 ( 0.331 -2.349 0.319) 2.394 9.677 ( -0.411 -3.607 -1.485) 3.922 9.726 ( 0.211 -4.538 -0.046) 4.544 9.746 ( 0.410 -4.529 -0.892) 4.635 10.110 ( 2.025 1.762 1.866) 3.269 10.166 ( 1.438 1.391 -0.899) 2.194 10.282 ( -0.502 4.748 4.572) 6.611 10.360 ( -1.378 3.221 0.592) 3.553 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.33 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 8.561 11.699 3.020) 14.808 1.832 ( 7.639 12.019 0.334) 14.245 1.945 ( -2.967 4.942 3.513) 6.750 2.093 ( 1.019 6.966 -2.482) 7.465 2.183 ( -8.817 2.043 3.036) 9.546 2.232 ( 0.535 3.246 -4.467) 5.548 2.327 ( -5.663 4.010 -3.294) 7.681 2.395 ( -5.602 -2.538 -6.584) 9.009 2.643 ( 1.032 -0.138 2.210) 2.443 2.694 ( 0.102 0.443 2.283) 2.328 2.787 ( 3.634 -1.241 -3.930) 5.495 2.846 ( 1.085 0.249 -0.951) 1.464 2.987 ( 3.838 3.103 -0.812) 5.001 3.011 ( 0.746 -0.350 -0.828) 1.168 3.106 ( 7.128 -0.336 1.120) 7.223 3.120 ( -0.059 0.463 5.440) 5.460 3.186 ( -1.744 -1.514 2.078) 3.106 3.335 ( 2.928 3.562 1.645) 4.896 3.399 ( 0.333 3.192 -3.567) 4.798 3.466 ( -3.592 1.581 3.098) 5.000 3.478 ( 2.901 -0.634 -3.312) 4.449 3.581 ( -4.864 2.874 1.008) 5.739 3.723 ( -6.286 -5.289 -2.227) 8.512 3.784 ( -7.190 -6.351 -2.679) 9.961 7.032 ( 5.637 2.108 1.434) 6.187 7.102 ( 4.736 0.689 -0.359) 4.799 7.159 ( 2.666 2.031 1.451) 3.652 7.253 ( 0.665 -0.007 -1.443) 1.589 9.646 ( 0.493 -2.506 0.239) 2.565 9.667 ( -0.507 -3.123 -0.593) 3.219 9.735 ( 0.525 -4.707 -0.357) 4.750 9.750 ( -0.007 -4.945 -1.085) 5.062 10.164 ( 2.880 2.421 2.039) 4.279 10.207 ( 2.349 2.359 -0.091) 3.330 10.264 ( -1.212 4.086 3.577) 5.564 10.321 ( -2.282 3.443 0.773) 4.202 ======================= Grid point 178 (64/96) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( -8.193 6.979 3.418) 11.292 1.813 ( 8.193 6.979 3.418) 11.292 2.003 ( -8.012 8.222 4.230) 12.234 2.003 ( 8.012 8.222 4.230) 12.234 2.172 ( -5.614 5.388 -3.611) 8.578 2.172 ( 5.614 5.388 -3.611) 8.578 2.301 ( -3.297 1.055 -7.389) 8.160 2.301 ( 3.297 1.055 -7.389) 8.160 2.676 ( -1.677 -0.448 2.574) 3.105 2.676 ( 1.677 -0.448 2.574) 3.105 2.843 ( -1.476 -0.917 -3.803) 4.181 2.843 ( 1.476 -0.917 -3.803) 4.181 3.024 ( -0.393 -1.925 -0.766) 2.109 3.024 ( 0.393 -1.925 -0.766) 2.109 3.131 ( -2.519 -0.108 4.233) 4.927 3.131 ( 2.519 -0.108 4.233) 4.927 3.284 ( -7.784 3.341 2.130) 8.734 3.284 ( 7.784 3.341 2.130) 8.734 3.438 ( -4.010 3.542 1.351) 5.518 3.438 ( 4.010 3.542 1.351) 5.518 3.511 ( -0.534 0.720 -2.840) 2.978 3.511 ( 0.534 0.720 -2.840) 2.978 3.665 ( -3.016 -6.359 -2.641) 7.517 3.665 ( 3.016 -6.359 -2.641) 7.517 7.120 ( -2.252 2.852 2.469) 4.394 7.120 ( 2.252 2.852 2.469) 4.394 7.232 ( -2.822 -0.114 -1.860) 3.382 7.232 ( 2.822 -0.114 -1.860) 3.382 9.657 ( -0.507 -2.743 -0.020) 2.790 9.657 ( 0.507 -2.743 -0.020) 2.790 9.745 ( -0.423 -4.950 -0.799) 5.032 9.745 ( 0.423 -4.950 -0.799) 5.032 10.220 ( -2.127 3.305 2.501) 4.659 10.220 ( 2.127 3.305 2.501) 4.659 10.268 ( -2.475 3.112 0.674) 4.033 10.268 ( 2.475 3.112 0.674) 4.033 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 0.000 17.420 -3.866) 17.843 1.855 ( 0.000 10.546 -4.174) 11.341 2.152 ( 0.000 -0.520 5.221) 5.247 2.180 ( 0.000 9.744 2.797) 10.137 2.322 ( 0.000 0.310 -0.671) 0.739 2.339 ( 0.000 -3.983 0.341) 3.998 2.390 ( 0.000 -1.081 -2.244) 2.490 2.463 ( 0.000 -8.297 -6.372) 10.461 2.626 ( 0.000 2.131 -1.402) 2.551 2.654 ( 0.000 -2.497 1.993) 3.195 2.726 ( 0.000 -2.372 1.465) 2.787 2.732 ( 0.000 0.329 -4.148) 4.161 2.957 ( 0.000 1.487 1.026) 1.806 2.992 ( 0.000 -1.595 -2.215) 2.730 3.044 ( 0.000 1.150 -1.532) 1.916 3.154 ( 0.000 -4.085 -5.944) 7.212 3.214 ( 0.000 10.457 6.070) 12.091 3.353 ( 0.000 0.948 0.754) 1.212 3.413 ( 0.000 2.712 -0.267) 2.725 3.460 ( 0.000 8.323 -2.261) 8.625 3.627 ( 0.000 0.765 3.429) 3.514 3.733 ( 0.000 -1.367 4.152) 4.371 3.760 ( 0.000 -3.531 -2.897) 4.568 3.873 ( 0.000 -7.289 -1.503) 7.442 6.866 ( 0.000 0.752 -0.286) 0.805 6.900 ( 0.000 -0.786 -1.918) 2.073 7.145 ( 0.000 2.347 3.609) 4.305 7.197 ( 0.000 -0.298 1.268) 1.303 9.593 ( 0.000 -1.423 -0.620) 1.552 9.614 ( 0.000 -2.578 -1.611) 3.040 9.650 ( 0.000 -2.157 0.142) 2.162 9.670 ( 0.000 -2.612 -0.506) 2.661 10.115 ( 0.000 1.128 1.051) 1.542 10.152 ( 0.000 -0.518 -0.908) 1.045 10.378 ( 0.000 3.513 4.939) 6.061 10.423 ( 0.000 1.410 2.669) 3.018 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.17 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 1.429 14.877 -1.615) 15.032 1.924 ( 4.782 9.991 -5.073) 12.182 2.117 ( -1.966 3.738 5.066) 6.595 2.201 ( 0.425 5.941 2.872) 6.612 2.300 ( -2.309 -0.330 -0.893) 2.498 2.327 ( -0.019 0.354 0.880) 0.948 2.342 ( -3.391 -3.961 -2.837) 5.936 2.477 ( -0.633 -3.226 -4.859) 5.866 2.625 ( 0.401 -1.850 1.378) 2.341 2.674 ( 2.708 0.062 -1.481) 3.087 2.688 ( -1.534 1.155 -2.047) 2.807 2.775 ( 1.755 -3.357 -2.044) 4.304 2.960 ( -1.264 -2.202 -1.945) 3.198 2.985 ( 1.214 -1.250 -0.601) 1.843 3.056 ( 0.106 0.456 -0.874) 0.991 3.154 ( -0.133 -3.365 -5.073) 6.089 3.222 ( 1.295 10.506 6.338) 12.338 3.368 ( 1.149 1.705 1.821) 2.747 3.411 ( 0.246 2.934 -0.799) 3.051 3.475 ( 1.017 5.885 -1.737) 6.219 3.595 ( -2.668 1.300 2.508) 3.886 3.688 ( -3.510 -0.995 1.424) 3.916 3.734 ( -3.089 -4.011 -0.880) 5.139 3.808 ( -5.615 -6.099 -0.874) 8.336 6.933 ( 5.780 0.971 -0.005) 5.861 6.966 ( 5.712 -0.629 -1.526) 5.945 7.170 ( 1.972 2.330 3.337) 4.522 7.220 ( 1.835 -0.250 1.062) 2.135 9.597 ( 0.325 -1.384 -0.521) 1.514 9.615 ( 0.092 -2.293 -1.351) 2.662 9.650 ( 0.059 -2.385 0.065) 2.386 9.668 ( -0.166 -2.808 -0.576) 2.872 10.141 ( 2.436 1.276 1.253) 3.022 10.176 ( 2.162 -0.197 -0.544) 2.238 10.369 ( -0.899 3.346 4.631) 5.783 10.411 ( -1.218 1.454 2.544) 3.174 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 3.771 11.439 0.621) 12.060 2.000 ( 0.794 4.563 -1.888) 5.002 2.102 ( 1.500 6.110 2.741) 6.863 2.176 ( -2.009 3.134 2.162) 4.305 2.254 ( -2.350 2.925 -0.025) 3.752 2.282 ( -1.942 -0.099 -1.151) 2.259 2.335 ( 0.896 1.926 -1.968) 2.896 2.426 ( -3.198 2.264 -3.355) 5.158 2.636 ( 0.357 -0.468 2.481) 2.550 2.684 ( 0.396 0.176 -2.020) 2.065 2.756 ( 4.336 -1.213 -4.685) 6.497 2.811 ( 2.594 -2.409 -1.780) 3.962 2.922 ( -2.107 -4.524 -2.051) 5.396 3.016 ( -3.053 -0.287 0.035) 3.066 3.026 ( 1.498 -5.668 -2.221) 6.269 3.138 ( -1.583 -3.243 -3.873) 5.294 3.287 ( 4.798 9.164 5.209) 11.582 3.400 ( 2.099 2.297 2.541) 4.018 3.439 ( 2.508 1.011 -0.976) 2.875 3.482 ( -1.166 2.544 0.177) 2.804 3.538 ( -2.202 3.462 0.171) 4.106 3.612 ( -3.279 -1.402 -1.209) 3.765 3.627 ( -6.198 -2.811 1.866) 7.057 3.682 ( -5.713 -3.430 -0.407) 6.676 7.072 ( 6.526 1.582 0.790) 6.762 7.105 ( 6.624 -0.162 -0.647) 6.658 7.206 ( 0.956 2.055 2.527) 3.394 7.252 ( 0.584 -0.230 0.531) 0.822 9.605 ( 0.477 -1.252 -0.337) 1.381 9.617 ( 0.005 -1.656 -0.777) 1.830 9.652 ( 0.143 -2.934 -0.194) 2.944 9.663 ( -0.310 -3.201 -0.653) 3.282 10.208 ( 3.596 1.700 1.852) 4.388 10.236 ( 3.389 0.541 0.350) 3.449 10.338 ( -2.031 2.861 3.816) 5.184 10.372 ( -2.422 1.428 2.122) 3.522 ======================= Grid point 185 (68/96) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -3.623 6.825 1.360) 7.845 1.959 ( 3.623 6.825 1.360) 7.845 2.146 ( -1.329 2.057 1.604) 2.928 2.146 ( 1.329 2.057 1.604) 2.928 2.239 ( -1.582 4.175 -0.467) 4.489 2.239 ( 1.582 4.175 -0.467) 4.489 2.368 ( -2.181 3.809 -3.793) 5.801 2.368 ( 2.181 3.809 -3.793) 5.801 2.661 ( -1.868 0.114 1.518) 2.409 2.661 ( 1.868 0.114 1.518) 2.409 2.839 ( -2.835 -0.055 -6.248) 6.861 2.839 ( 2.835 -0.055 -6.248) 6.861 2.920 ( -4.178 -5.109 1.938) 6.879 2.920 ( 4.178 -5.109 1.938) 6.879 3.085 ( -3.208 -4.977 -4.006) 7.149 3.085 ( 3.208 -4.977 -4.006) 7.149 3.397 ( -4.826 5.792 2.654) 7.992 3.397 ( 4.826 5.792 2.654) 7.992 3.473 ( -3.163 0.152 1.502) 3.505 3.473 ( 3.163 0.152 1.502) 3.505 3.521 ( -3.642 0.425 0.276) 3.677 3.521 ( 3.642 0.425 0.276) 3.677 3.592 ( -1.893 -1.155 -0.721) 2.332 3.592 ( 1.893 -1.155 -0.721) 2.332 7.174 ( -2.370 2.229 1.708) 3.675 7.174 ( 2.370 2.229 1.708) 3.675 7.228 ( -2.692 -0.400 -0.036) 2.722 7.228 ( 2.692 -0.400 -0.036) 2.722 9.614 ( -0.289 -1.214 -0.348) 1.296 9.614 ( 0.289 -1.214 -0.348) 1.296 9.657 ( -0.279 -3.345 -0.529) 3.398 9.657 ( 0.279 -3.345 -0.529) 3.398 10.280 ( -2.885 2.355 2.670) 4.583 10.280 ( 2.885 2.355 2.670) 4.583 10.312 ( -3.026 1.063 1.461) 3.524 10.312 ( 3.026 1.063 1.461) 3.524 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 0.000 -4.025 0.191) 4.029 2.032 ( 0.000 4.025 0.191) 4.029 2.182 ( 0.000 -9.965 -4.405) 10.896 2.182 ( 0.000 9.965 -4.405) 10.896 2.297 ( 0.000 -0.901 1.137) 1.451 2.297 ( 0.000 0.901 1.137) 1.451 2.379 ( 0.000 -1.177 -0.983) 1.533 2.379 ( 0.000 1.177 -0.983) 1.533 2.657 ( 0.000 -2.965 2.807) 4.083 2.657 ( 0.000 2.965 2.807) 4.083 2.703 ( 0.000 -3.443 -1.228) 3.656 2.703 ( 0.000 3.443 -1.228) 3.656 2.957 ( 0.000 -0.648 -3.536) 3.595 2.957 ( 0.000 0.648 -3.536) 3.595 3.078 ( 0.000 -2.820 -4.850) 5.610 3.078 ( 0.000 2.820 -4.850) 5.610 3.354 ( 0.000 -1.566 0.564) 1.664 3.354 ( 0.000 1.566 0.564) 1.664 3.519 ( 0.000 -5.526 2.883) 6.233 3.519 ( 0.000 5.526 2.883) 6.233 3.669 ( 0.000 -5.189 0.347) 5.200 3.669 ( 0.000 5.189 0.347) 5.200 3.748 ( 0.000 -3.741 0.448) 3.767 3.748 ( 0.000 3.741 0.448) 3.767 6.883 ( 0.000 -0.844 -1.023) 1.326 6.883 ( 0.000 0.844 -1.023) 1.326 7.183 ( 0.000 -1.207 2.688) 2.947 7.183 ( 0.000 1.207 2.688) 2.947 9.582 ( 0.000 -0.465 -1.070) 1.166 9.582 ( 0.000 0.465 -1.070) 1.166 9.635 ( 0.000 -0.621 -0.240) 0.666 9.635 ( 0.000 0.621 -0.240) 0.666 10.136 ( 0.000 -0.951 -0.018) 0.951 10.136 ( 0.000 0.951 -0.018) 0.951 10.427 ( 0.000 -1.123 4.167) 4.315 10.427 ( 0.000 1.123 4.167) 4.315 ======================= Grid point 191 (70/96) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 0.457 -4.010 0.647) 4.087 2.037 ( 0.457 4.010 0.647) 4.087 2.173 ( -0.977 -7.861 -3.555) 8.683 2.173 ( -0.977 7.861 -3.555) 8.683 2.309 ( 0.624 -1.184 1.816) 2.256 2.309 ( 0.624 1.184 1.816) 2.256 2.379 ( 0.513 -5.109 -1.649) 5.393 2.379 ( 0.513 5.109 -1.649) 5.393 2.654 ( -0.066 -3.771 2.331) 4.434 2.654 ( -0.066 3.771 2.331) 4.434 2.715 ( 1.151 -2.276 -1.845) 3.148 2.715 ( 1.151 2.276 -1.845) 3.148 2.939 ( -1.325 -1.194 -4.298) 4.653 2.939 ( -1.325 1.194 -4.298) 4.653 3.085 ( 0.042 -2.766 -3.778) 4.683 3.085 ( 0.042 2.766 -3.778) 4.683 3.361 ( 0.763 -2.333 0.837) 2.593 3.361 ( 0.763 2.333 0.837) 2.593 3.525 ( 0.396 -5.637 2.703) 6.264 3.525 ( 0.396 5.637 2.703) 6.264 3.625 ( -3.781 -4.962 0.467) 6.256 3.625 ( -3.781 4.962 0.467) 6.256 3.711 ( -3.230 -2.939 0.201) 4.372 3.711 ( -3.230 2.939 0.201) 4.372 6.951 ( 5.941 -0.776 -0.679) 6.030 6.951 ( 5.941 0.776 -0.679) 6.030 7.206 ( 1.903 -1.173 2.449) 3.316 7.206 ( 1.903 1.173 2.449) 3.316 9.586 ( 0.386 -0.449 -0.947) 1.117 9.586 ( 0.386 0.449 -0.947) 1.117 9.632 ( -0.274 -0.557 -0.235) 0.664 9.632 ( -0.274 0.557 -0.235) 0.664 10.164 ( 2.530 -0.877 0.304) 2.695 10.164 ( 2.530 0.877 0.304) 2.695 10.415 ( -1.136 -1.044 3.919) 4.212 10.415 ( -1.136 1.044 3.919) 4.212 ======================= Grid point 193 (71/96) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 1.115 -2.061 0.884) 2.505 2.052 ( 1.115 2.061 0.884) 2.505 2.137 ( -2.340 -3.989 -1.503) 4.863 2.137 ( -2.340 3.989 -1.503) 4.863 2.323 ( 1.215 -1.731 1.175) 2.419 2.323 ( 1.215 1.731 1.175) 2.419 2.391 ( -0.300 -4.646 -0.457) 4.678 2.391 ( -0.300 4.646 -0.457) 4.678 2.675 ( 2.320 -3.832 -0.614) 4.521 2.675 ( 2.320 3.832 -0.614) 4.521 2.745 ( 1.221 -3.075 -0.139) 3.312 2.745 ( 1.221 3.075 -0.139) 3.312 2.917 ( -0.244 -3.865 -5.499) 6.726 2.917 ( -0.244 3.865 -5.499) 6.726 3.052 ( -3.418 -3.826 -3.250) 6.073 3.052 ( -3.418 3.826 -3.250) 6.073 3.395 ( 2.599 -2.006 0.839) 3.389 3.395 ( 2.599 2.006 0.839) 3.389 3.526 ( -1.091 -4.483 1.826) 4.962 3.526 ( -1.091 4.483 1.826) 4.962 3.549 ( -2.048 -3.826 1.573) 4.616 3.549 ( -2.048 3.826 1.573) 4.616 3.628 ( -4.254 -2.119 0.043) 4.753 3.628 ( -4.254 2.119 0.043) 4.753 7.096 ( 6.948 -0.762 0.112) 6.991 7.096 ( 6.948 0.762 0.112) 6.991 7.239 ( 0.591 -1.073 1.828) 2.200 7.239 ( 0.591 1.073 1.828) 2.200 9.597 ( 0.642 -0.357 -0.669) 0.994 9.597 ( 0.642 0.357 -0.669) 0.994 9.624 ( -0.521 -0.387 -0.265) 0.701 9.624 ( -0.521 0.387 -0.265) 0.701 10.233 ( 3.845 -0.753 1.149) 4.083 10.233 ( 3.845 0.753 1.149) 4.083 10.378 ( -2.437 -0.872 3.225) 4.135 10.378 ( -2.437 0.872 3.225) 4.135 ======================= Grid point 195 (72/96) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -0.812 -5.148 0.190) 5.215 2.087 ( -0.038 -5.132 0.190) 5.135 2.087 ( 0.038 5.132 0.190) 5.135 2.087 ( 0.812 5.148 0.190) 5.215 2.361 ( -1.623 -4.581 0.289) 4.869 2.361 ( 1.133 -4.544 0.289) 4.692 2.361 ( -1.133 4.544 0.289) 4.692 2.361 ( 1.623 4.581 0.289) 4.869 2.733 ( -2.362 -6.532 -0.331) 6.953 2.733 ( 2.306 -6.527 -0.331) 6.930 2.733 ( -2.306 6.527 -0.331) 6.930 2.733 ( 2.362 6.532 -0.331) 6.953 2.960 ( -4.114 -5.826 -4.705) 8.544 2.960 ( 3.557 -5.733 -4.705) 8.226 2.960 ( -3.557 5.733 -4.705) 8.226 2.960 ( 4.114 5.826 -4.706) 8.544 3.465 ( -3.572 -0.864 0.999) 3.808 3.465 ( -3.162 0.240 0.999) 3.325 3.465 ( 3.162 -0.240 0.999) 3.325 3.465 ( 3.572 0.864 0.999) 3.808 3.558 ( -1.909 -2.496 1.243) 3.379 3.558 ( 1.525 -2.429 1.243) 3.126 3.558 ( -1.525 2.429 1.243) 3.126 3.558 ( 1.909 2.496 1.243) 3.379 7.211 ( -3.321 -1.163 1.005) 3.659 7.211 ( -2.374 -0.062 1.005) 2.579 7.211 ( 2.374 0.062 1.005) 2.579 7.211 ( 3.321 1.163 1.005) 3.659 9.611 ( -0.355 -0.961 -0.406) 1.102 9.611 ( -0.054 -0.945 -0.406) 1.030 9.611 ( 0.054 0.945 -0.406) 1.030 9.611 ( 0.355 0.961 -0.406) 1.102 10.314 ( -3.572 -0.784 2.224) 4.280 10.314 ( -3.416 0.585 2.224) 4.118 10.314 ( 3.416 -0.585 2.224) 4.118 10.314 ( 3.572 0.784 2.224) 4.280 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.000 0.000 -15.395) 15.395 1.341 ( 0.000 0.000 15.395) 15.395 1.543 ( 0.000 0.000 -21.194) 21.194 1.543 ( 0.000 0.000 21.194) 21.194 1.991 ( 0.000 0.000 -17.475) 17.475 1.991 ( 0.000 0.000 17.475) 17.475 2.431 ( 0.000 0.000 -12.063) 12.063 2.431 ( 0.000 0.000 12.063) 12.063 2.694 ( 0.000 0.000 -1.451) 1.451 2.694 ( 0.000 0.000 1.451) 1.451 2.761 ( 0.000 0.000 -3.294) 3.294 2.761 ( 0.000 0.000 3.294) 3.294 2.781 ( 0.000 0.000 -3.883) 3.883 2.781 ( 0.000 0.000 3.883) 3.883 2.927 ( 0.000 0.000 -3.538) 3.538 2.927 ( 0.000 0.000 3.538) 3.538 3.241 ( 0.000 0.000 -1.311) 1.311 3.241 ( 0.000 0.000 1.311) 1.311 3.382 ( 0.000 0.000 -3.297) 3.297 3.382 ( 0.000 0.000 3.297) 3.297 3.805 ( 0.000 0.000 -8.703) 8.703 3.805 ( 0.000 0.000 8.703) 8.703 4.038 ( 0.000 0.000 -5.983) 5.983 4.038 ( 0.000 0.000 5.983) 5.983 6.858 ( 0.000 0.000 -2.513) 2.513 6.858 ( 0.000 0.000 2.513) 2.513 7.079 ( 0.000 0.000 -7.375) 7.375 7.079 ( 0.000 0.000 7.375) 7.375 9.846 ( 0.000 0.000 -4.689) 4.689 9.846 ( 0.000 0.000 4.689) 4.689 9.947 ( 0.000 0.000 -1.677) 1.677 9.947 ( 0.000 0.000 1.677) 1.677 9.994 ( 0.000 0.000 -2.046) 2.046 9.994 ( 0.000 0.000 2.046) 2.046 10.116 ( 0.000 0.000 -0.529) 0.529 10.116 ( 0.000 0.000 0.529) 0.529 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 1.565 0.000 -16.578) 16.652 1.342 ( 1.565 0.000 16.578) 16.652 1.609 ( 5.999 0.000 -19.429) 20.334 1.609 ( 5.999 0.000 19.429) 20.334 2.095 ( 6.117 0.000 -14.683) 15.906 2.095 ( 6.117 0.000 14.683) 15.906 2.336 ( -5.577 0.000 -13.432) 14.543 2.336 ( -5.577 0.000 13.432) 14.543 2.527 ( -10.120 0.000 -4.721) 11.167 2.527 ( -10.120 0.000 4.721) 11.167 2.788 ( 2.324 0.000 -6.158) 6.582 2.788 ( 2.324 0.000 6.158) 6.582 2.918 ( 7.245 0.000 -2.174) 7.564 2.918 ( 7.245 0.000 2.174) 7.564 2.970 ( 2.649 0.000 -5.077) 5.727 2.970 ( 2.649 0.000 5.077) 5.727 3.257 ( 1.325 0.000 -1.776) 2.215 3.257 ( 1.325 0.000 1.776) 2.215 3.373 ( -0.876 0.000 -3.098) 3.219 3.373 ( -0.876 0.000 3.098) 3.219 3.728 ( -6.200 0.000 -6.252) 8.805 3.728 ( -6.200 0.000 6.252) 8.805 4.006 ( -3.218 0.000 -3.936) 5.084 4.006 ( -3.218 0.000 3.936) 5.084 6.912 ( 4.610 0.000 -3.694) 5.908 6.912 ( 4.610 0.000 3.694) 5.908 7.100 ( 1.704 0.000 -7.309) 7.505 7.100 ( 1.704 0.000 7.309) 7.505 9.859 ( 1.106 0.000 -4.502) 4.636 9.859 ( 1.106 0.000 4.502) 4.636 9.949 ( 0.114 0.000 -1.565) 1.569 9.949 ( 0.114 0.000 1.565) 1.569 9.992 ( -0.183 0.000 -1.887) 1.896 9.992 ( -0.183 0.000 1.887) 1.896 10.102 ( -1.093 0.000 -1.422) 1.794 10.102 ( -1.093 0.000 1.422) 1.794 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 9.139 0.000 -12.948) 15.849 1.453 ( 9.139 0.000 12.948) 15.849 1.774 ( 9.035 0.000 -14.768) 17.312 1.774 ( 9.035 0.000 14.768) 17.312 1.992 ( -12.533 0.000 -8.986) 15.421 1.992 ( -12.533 0.000 8.986) 15.421 2.309 ( -10.306 0.000 -6.877) 12.390 2.309 ( -10.306 0.000 6.877) 12.390 2.427 ( 9.987 0.000 -14.066) 17.251 2.427 ( 9.987 0.000 14.066) 17.251 2.833 ( 0.997 0.000 -7.650) 7.714 2.833 ( 0.997 0.000 7.650) 7.714 3.013 ( 1.896 0.000 -2.711) 3.308 3.013 ( 1.896 0.000 2.711) 3.308 3.047 ( 4.747 0.000 -1.473) 4.971 3.047 ( 4.747 0.000 1.473) 4.971 3.270 ( -0.987 0.000 -1.109) 1.484 3.270 ( -0.987 0.000 1.109) 1.484 3.348 ( -1.324 0.000 -2.265) 2.624 3.348 ( -1.324 0.000 2.265) 2.624 3.612 ( -3.302 0.000 -5.525) 6.437 3.612 ( -3.302 0.000 5.525) 6.437 3.911 ( -5.167 0.000 -4.395) 6.783 3.911 ( -5.167 0.000 4.395) 6.783 7.021 ( 5.038 0.000 -5.378) 7.369 7.021 ( 5.038 0.000 5.378) 7.369 7.129 ( 0.583 0.000 -6.919) 6.943 7.129 ( 0.583 0.000 6.919) 6.943 9.884 ( 1.085 0.000 -3.218) 3.396 9.884 ( 1.085 0.000 3.218) 3.396 9.951 ( 0.145 0.000 -1.097) 1.107 9.951 ( 0.145 0.000 1.097) 1.107 9.988 ( -0.214 0.000 -1.286) 1.303 9.988 ( -0.214 0.000 1.286) 1.303 10.081 ( -0.756 0.000 -1.938) 2.080 10.081 ( -0.756 0.000 1.938) 2.080 ======================= Grid point 237 (76/96) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -0.000 0.000 -0.000) 0.000 1.678 ( -0.000 0.000 0.000) 0.000 1.729 ( -0.000 0.000 -0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 2.157 ( -0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.562 ( -0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 3.048 ( -0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.236 ( -0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 -0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.842 ( -0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 7.093 ( 0.000 0.000 -0.000) 0.000 7.093 ( -0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 -0.000) 0.000 7.120 ( 0.000 0.000 0.000) 0.000 9.897 ( 0.000 0.000 0.000) 0.000 9.897 ( 0.000 0.000 0.000) 0.000 9.953 ( 0.000 0.000 -0.000) 0.000 9.953 ( 0.000 0.000 0.000) 0.000 9.985 ( 0.000 0.000 0.000) 0.000 9.985 ( 0.000 0.000 0.000) 0.000 10.073 ( -0.000 0.000 0.000) 0.000 10.073 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.000 -2.704 -5.178) 5.842 1.290 ( 0.000 -2.704 5.178) 5.842 1.601 ( 0.000 5.970 -0.019) 5.970 1.601 ( 0.000 5.970 0.019) 5.970 2.173 ( 0.000 14.184 -15.659) 21.128 2.173 ( 0.000 14.184 15.659) 21.128 2.442 ( 0.000 1.572 -13.438) 13.529 2.442 ( 0.000 1.572 13.438) 13.529 2.670 ( 0.000 -3.024 -1.167) 3.241 2.670 ( 0.000 -3.024 1.167) 3.241 2.769 ( 0.000 0.183 -0.088) 0.203 2.769 ( 0.000 0.183 0.088) 0.203 2.785 ( 0.000 0.967 -0.582) 1.129 2.785 ( 0.000 0.967 0.582) 1.129 2.897 ( 0.000 -2.130 -3.546) 4.137 2.897 ( 0.000 -2.130 3.546) 4.137 3.252 ( 0.000 1.225 -0.770) 1.447 3.252 ( 0.000 1.225 0.770) 1.447 3.378 ( 0.000 -0.671 -1.053) 1.249 3.378 ( 0.000 -0.671 1.053) 1.249 3.792 ( 0.000 -1.134 -8.316) 8.393 3.792 ( 0.000 -1.134 8.316) 8.393 4.023 ( 0.000 -1.514 -7.826) 7.971 4.023 ( 0.000 -1.514 7.826) 7.971 6.860 ( 0.000 0.190 -2.419) 2.426 6.860 ( 0.000 0.190 2.419) 2.426 7.089 ( 0.000 0.968 -6.564) 6.635 7.089 ( 0.000 0.968 6.564) 6.635 9.799 ( 0.000 -3.391 -3.371) 4.781 9.799 ( 0.000 -3.391 3.371) 4.781 9.928 ( 0.000 -4.030 -0.418) 4.052 9.928 ( 0.000 -4.030 0.418) 4.052 10.010 ( 0.000 3.508 -0.887) 3.619 10.010 ( 0.000 3.508 0.887) 3.619 10.166 ( 0.000 3.793 -2.560) 4.577 10.166 ( 0.000 3.793 2.560) 4.577 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.17 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 4.403 0.012 -10.039) 10.962 1.334 ( 4.403 0.012 10.039) 10.962 1.649 ( 4.764 4.593 -10.859) 12.717 1.649 ( 4.764 4.593 10.859) 12.717 2.204 ( -1.734 7.112 -10.646) 12.921 2.204 ( -1.734 7.112 10.646) 12.921 2.391 ( 0.079 6.787 -15.398) 16.828 2.391 ( 0.079 6.787 15.398) 16.828 2.528 ( -9.803 -0.258 -5.061) 11.035 2.528 ( -9.803 -0.258 5.061) 11.035 2.769 ( 2.501 -1.543 -5.271) 6.035 2.769 ( 2.501 -1.543 5.271) 6.035 2.920 ( 5.121 -1.833 -3.539) 6.490 2.920 ( 5.121 -1.833 3.539) 6.490 2.947 ( 4.961 0.045 -0.643) 5.002 2.947 ( 4.961 0.045 0.643) 5.002 3.264 ( 0.925 0.912 -1.964) 2.355 3.264 ( 0.925 0.912 1.964) 2.355 3.373 ( -0.424 -0.278 -0.554) 0.751 3.373 ( -0.424 -0.278 0.554) 0.751 3.717 ( -6.240 -0.933 -5.763) 8.545 3.717 ( -6.240 -0.933 5.763) 8.545 3.986 ( -3.605 -1.980 -5.119) 6.566 3.986 ( -3.605 -1.980 5.119) 6.566 6.916 ( 4.739 0.306 -3.421) 5.852 6.916 ( 4.739 0.306 3.421) 5.852 7.109 ( 1.653 0.909 -6.554) 6.820 7.109 ( 1.653 0.909 6.554) 6.820 9.806 ( 0.567 -3.697 -3.021) 4.808 9.806 ( 0.567 -3.697 3.021) 4.808 9.927 ( -0.102 -3.694 -0.701) 3.761 9.927 ( -0.102 -3.694 0.701) 3.761 10.020 ( 0.920 3.642 -0.546) 3.796 10.020 ( 0.920 3.642 0.546) 3.796 10.152 ( -1.240 3.871 -1.788) 4.441 10.152 ( -1.240 3.871 1.788) 4.441 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.33 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 9.889 3.027 -10.440) 14.695 1.485 ( 9.889 3.027 10.440) 14.695 1.795 ( 8.507 2.407 -12.160) 15.035 1.795 ( 8.507 2.407 12.160) 15.035 2.022 ( -12.259 2.706 -8.146) 14.966 2.022 ( -12.259 2.706 8.146) 14.966 2.310 ( -10.492 0.059 -7.130) 12.685 2.310 ( -10.492 0.059 7.130) 12.685 2.517 ( 7.865 7.876 -12.073) 16.421 2.517 ( 7.865 7.876 12.073) 16.421 2.822 ( 1.603 -1.158 -6.927) 7.203 2.822 ( 1.603 -1.158 6.927) 7.203 2.985 ( 2.755 -2.151 -2.420) 4.251 2.985 ( 2.755 -2.151 2.420) 4.251 3.072 ( 5.258 1.943 -1.391) 5.776 3.072 ( 5.258 1.943 1.391) 5.776 3.267 ( -1.051 0.173 -2.481) 2.700 3.267 ( -1.051 0.173 2.481) 2.700 3.363 ( -0.983 1.065 -1.977) 2.451 3.363 ( -0.983 1.065 1.977) 2.451 3.591 ( -4.073 -1.840 -4.805) 6.563 3.591 ( -4.073 -1.840 4.805) 6.563 3.883 ( -5.467 -2.591 -4.255) 7.396 3.883 ( -5.467 -2.591 4.255) 7.396 7.027 ( 5.180 0.620 -4.828) 7.108 7.027 ( 5.180 0.620 4.828) 7.108 7.138 ( 0.642 0.909 -6.233) 6.332 7.138 ( 0.642 0.909 6.233) 6.332 9.818 ( 0.498 -4.276 -1.835) 4.679 9.818 ( 0.498 -4.276 1.835) 4.679 9.925 ( -0.090 -3.116 -0.625) 3.179 9.925 ( -0.090 -3.116 0.625) 3.179 10.046 ( 1.461 4.207 -0.236) 4.460 10.046 ( 1.461 4.207 0.236) 4.460 10.122 ( -1.487 3.659 -0.937) 4.059 10.122 ( -1.487 3.659 0.937) 4.059 ======================= Grid point 251 (80/96) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -0.000 2.444 -0.000) 2.444 1.704 ( -0.000 2.444 0.000) 2.444 1.768 ( -0.000 3.681 -0.000) 3.681 1.768 ( 0.000 3.681 0.000) 3.681 1.946 ( 0.000 2.839 0.000) 2.839 1.946 ( 0.000 2.839 0.000) 2.839 2.149 ( 0.000 -0.437 0.000) 0.437 2.149 ( 0.000 -0.437 0.000) 0.437 2.618 ( 0.000 5.011 0.000) 5.011 2.618 ( 0.000 5.011 0.000) 5.011 2.829 ( 0.000 -0.313 0.000) 0.313 2.829 ( 0.000 -0.313 0.000) 0.313 3.030 ( -0.000 -1.430 0.000) 1.430 3.030 ( 0.000 -1.430 0.000) 1.430 3.135 ( -0.000 3.159 -0.000) 3.159 3.135 ( 0.000 3.159 0.000) 3.159 3.243 ( -0.000 0.759 0.000) 0.759 3.243 ( 0.000 0.759 0.000) 0.759 3.335 ( -0.000 0.419 0.000) 0.419 3.335 ( 0.000 0.419 0.000) 0.419 3.566 ( 0.000 -2.391 -0.000) 2.391 3.566 ( 0.000 -2.391 0.000) 2.391 3.810 ( -0.000 -2.991 0.000) 2.991 3.810 ( 0.000 -2.991 0.000) 2.991 7.100 ( 0.000 0.701 -0.000) 0.701 7.100 ( -0.000 0.701 0.000) 0.701 7.131 ( 0.000 1.057 -0.000) 1.057 7.131 ( 0.000 1.057 0.000) 1.057 9.824 ( 0.000 -4.543 0.000) 4.543 9.824 ( 0.000 -4.543 0.000) 4.543 9.924 ( -0.000 -2.861 0.000) 2.861 9.924 ( 0.000 -2.861 0.000) 2.861 10.070 ( 0.000 5.533 0.000) 5.533 10.070 ( 0.000 5.533 0.000) 5.533 10.099 ( -0.000 2.472 0.000) 2.472 10.099 ( 0.000 2.472 0.000) 2.472 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.000 5.199 -11.469) 12.592 1.308 ( 0.000 5.199 11.469) 12.592 1.780 ( 0.000 10.679 -7.700) 13.165 1.780 ( 0.000 10.679 7.700) 13.165 2.380 ( 0.000 2.757 -9.749) 10.131 2.380 ( 0.000 2.757 9.749) 10.131 2.558 ( 0.000 -0.321 -3.096) 3.113 2.558 ( 0.000 -0.321 3.096) 3.113 2.627 ( 0.000 9.638 -11.806) 15.241 2.627 ( 0.000 9.638 11.806) 15.241 2.754 ( 0.000 -1.666 -0.961) 1.923 2.754 ( 0.000 -1.666 0.961) 1.923 2.768 ( 0.000 -1.427 -5.274) 5.464 2.768 ( 0.000 -1.427 5.274) 5.464 2.912 ( 0.000 3.207 -2.021) 3.791 2.912 ( 0.000 3.207 2.021) 3.791 3.291 ( 0.000 2.302 -0.258) 2.316 3.291 ( 0.000 2.302 0.258) 2.316 3.341 ( 0.000 -3.098 -2.069) 3.725 3.341 ( 0.000 -3.098 2.069) 3.725 3.762 ( 0.000 -1.614 -7.075) 7.257 3.762 ( 0.000 -1.614 7.075) 7.257 3.973 ( 0.000 -3.141 -9.467) 9.974 3.973 ( 0.000 -3.141 9.467) 9.974 6.865 ( 0.000 0.250 -2.118) 2.133 6.865 ( 0.000 0.250 2.118) 2.133 7.119 ( 0.000 1.869 -4.811) 5.161 7.119 ( 0.000 1.869 4.811) 5.161 9.724 ( 0.000 -3.745 -2.229) 4.359 9.724 ( 0.000 -3.745 2.229) 4.359 9.829 ( 0.000 -5.051 -0.048) 5.051 9.829 ( 0.000 -5.051 0.048) 5.051 10.082 ( 0.000 2.867 -1.406) 3.193 10.082 ( 0.000 2.867 1.406) 3.193 10.257 ( 0.000 4.838 -3.019) 5.703 10.257 ( 0.000 4.838 3.019) 5.703 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 7.068 5.667 -10.221) 13.658 1.386 ( 7.068 5.667 10.221) 13.658 1.802 ( 2.345 9.651 -7.927) 12.707 1.802 ( 2.345 9.651 7.927) 12.707 2.296 ( -7.513 2.695 -8.847) 11.915 2.296 ( -7.513 2.695 8.847) 11.915 2.485 ( -6.938 -2.869 -3.969) 8.493 2.485 ( -6.938 -2.869 3.969) 8.493 2.639 ( 1.687 11.190 -10.145) 15.198 2.639 ( 1.687 11.190 10.145) 15.198 2.739 ( 2.290 0.217 -5.511) 5.972 2.739 ( 2.290 0.217 5.511) 5.972 2.857 ( 4.237 -1.980 -5.374) 7.124 2.857 ( 4.237 -1.980 5.374) 7.124 2.980 ( 5.752 1.969 -1.119) 6.182 2.980 ( 5.752 1.969 1.119) 6.182 3.290 ( -0.220 0.881 -1.816) 2.030 3.290 ( -0.220 0.881 1.816) 2.030 3.353 ( 1.199 -1.285 -2.687) 3.211 3.353 ( 1.199 -1.285 2.687) 3.211 3.694 ( -6.003 -1.116 -4.966) 7.871 3.694 ( -6.003 -1.116 4.966) 7.871 3.926 ( -4.321 -3.578 -6.541) 8.617 3.926 ( -4.321 -3.578 6.541) 8.617 6.924 ( 5.082 0.469 -2.696) 5.772 6.924 ( 5.082 0.469 2.696) 5.772 7.139 ( 1.619 1.877 -4.802) 5.404 7.139 ( 1.619 1.877 4.802) 5.404 9.726 ( 0.198 -3.857 -1.911) 4.308 9.726 ( 0.198 -3.857 1.911) 4.308 9.833 ( 0.258 -4.993 -0.613) 5.037 9.833 ( 0.258 -4.993 0.613) 5.037 10.095 ( 1.229 3.125 -1.177) 3.559 10.095 ( 1.229 3.125 1.177) 3.559 10.246 ( -1.036 4.961 -2.473) 5.640 10.246 ( -1.036 4.961 2.473) 5.640 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 10.749 6.157 -8.110) 14.806 1.580 ( 10.749 6.157 8.110) 14.806 1.886 ( 5.407 6.357 -7.166) 11.000 1.886 ( 5.407 6.357 7.166) 11.000 2.099 ( -10.272 4.704 -6.348) 12.959 2.099 ( -10.272 4.704 6.348) 12.959 2.305 ( -9.446 -0.688 -6.655) 11.576 2.305 ( -9.446 -0.688 6.655) 11.576 2.695 ( 2.998 6.229 -6.861) 9.740 2.695 ( 2.998 6.229 6.861) 9.740 2.787 ( 1.332 -1.361 -5.059) 5.405 2.787 ( 1.332 -1.361 5.059) 5.405 2.950 ( 4.486 0.001 -1.891) 4.869 2.950 ( 4.486 0.001 1.891) 4.869 3.117 ( 6.597 2.006 -1.420) 7.040 3.117 ( 6.597 2.006 1.420) 7.040 3.278 ( -0.792 0.402 -1.850) 2.052 3.278 ( -0.792 0.402 1.850) 2.052 3.382 ( 0.699 0.749 -5.024) 5.128 3.382 ( 0.699 0.749 5.024) 5.128 3.552 ( -5.905 -1.243 -3.603) 7.028 3.552 ( -5.905 -1.243 3.603) 7.028 3.809 ( -6.139 -4.251 -3.762) 8.362 3.809 ( -6.139 -4.251 3.762) 8.362 7.045 ( 5.635 1.040 -3.527) 6.728 7.045 ( 5.635 1.040 3.527) 6.728 7.168 ( 0.677 1.878 -4.536) 4.956 7.168 ( 0.677 1.878 4.536) 4.956 9.730 ( 0.183 -4.048 -1.071) 4.191 9.730 ( 0.183 -4.048 1.071) 4.191 9.838 ( 0.227 -4.879 -0.571) 4.918 9.838 ( 0.227 -4.879 0.571) 4.918 10.131 ( 2.012 3.719 -0.776) 4.299 10.131 ( 2.012 3.719 0.776) 4.299 10.217 ( -1.665 5.011 -1.455) 5.477 10.217 ( -1.665 5.011 1.455) 5.477 ======================= Grid point 265 (84/96) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 0.000 4.204 -0.000) 4.204 1.775 ( -0.000 4.204 0.000) 4.204 1.878 ( -0.000 6.728 0.000) 6.728 1.878 ( 0.000 6.728 0.000) 6.728 2.029 ( 0.000 5.263 0.000) 5.263 2.029 ( 0.000 5.263 0.000) 5.263 2.151 ( 0.000 0.705 0.000) 0.705 2.151 ( 0.000 0.705 0.000) 0.705 2.735 ( 0.000 4.733 -0.000) 4.733 2.735 ( 0.000 4.733 0.000) 4.733 2.795 ( -0.000 -2.876 0.000) 2.876 2.795 ( 0.000 -2.876 0.000) 2.876 3.008 ( -0.000 -0.087 0.000) 0.087 3.008 ( 0.000 -0.087 0.000) 0.087 3.208 ( 0.000 2.096 0.000) 2.096 3.208 ( 0.000 2.096 0.000) 2.096 3.276 ( 0.000 2.975 0.000) 2.975 3.276 ( 0.000 2.975 0.000) 2.975 3.349 ( -0.000 1.063 0.000) 1.063 3.349 ( 0.000 1.063 0.000) 1.063 3.511 ( 0.000 -2.137 -0.000) 2.137 3.511 ( 0.000 -2.137 0.000) 2.137 3.724 ( -0.000 -4.896 0.000) 4.896 3.724 ( 0.000 -4.896 0.000) 4.896 7.123 ( 0.000 1.425 0.000) 1.425 7.123 ( -0.000 1.425 0.000) 1.425 7.163 ( 0.000 1.825 -0.000) 1.825 7.163 ( 0.000 1.825 0.000) 1.825 9.732 ( 0.000 -4.130 0.000) 4.130 9.732 ( 0.000 -4.130 0.000) 4.130 9.841 ( -0.000 -4.821 0.000) 4.821 9.841 ( 0.000 -4.821 0.000) 4.821 10.168 ( 0.000 3.901 0.000) 3.901 10.168 ( -0.000 3.901 0.000) 3.901 10.183 ( 0.000 5.098 0.000) 5.098 10.183 ( 0.000 5.098 0.000) 5.098 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 0.000 12.497 -6.783) 14.219 1.501 ( 0.000 12.497 6.783) 14.219 2.022 ( 0.000 11.808 -6.249) 13.360 2.022 ( 0.000 11.808 6.249) 13.360 2.391 ( 0.000 -1.076 -9.292) 9.354 2.391 ( 0.000 -1.076 9.292) 9.354 2.458 ( 0.000 -5.243 -0.103) 5.244 2.458 ( 0.000 -5.243 0.103) 5.244 2.664 ( 0.000 -3.480 -3.162) 4.702 2.664 ( 0.000 -3.480 3.162) 4.702 2.733 ( 0.000 -0.524 -1.094) 1.213 2.733 ( 0.000 -0.524 1.094) 1.213 2.961 ( 0.000 4.759 -5.033) 6.927 2.961 ( 0.000 4.759 5.033) 6.927 2.996 ( 0.000 11.275 -6.697) 13.114 2.996 ( 0.000 11.275 6.697) 13.114 3.255 ( 0.000 -3.736 -4.159) 5.591 3.255 ( 0.000 -3.736 4.159) 5.591 3.340 ( 0.000 2.206 -1.259) 2.540 3.340 ( 0.000 2.206 1.259) 2.540 3.728 ( 0.000 -1.636 -5.454) 5.695 3.728 ( 0.000 -1.636 5.454) 5.695 3.901 ( 0.000 -3.699 -7.418) 8.289 3.901 ( 0.000 -3.699 7.418) 8.289 6.870 ( 0.000 0.181 -1.600) 1.610 6.870 ( 0.000 0.181 1.600) 1.610 7.161 ( 0.000 2.023 -2.966) 3.591 7.161 ( 0.000 2.023 2.966) 3.591 9.648 ( 0.000 -3.317 -1.242) 3.542 9.648 ( 0.000 -3.317 1.242) 3.542 9.730 ( 0.000 -4.304 -0.467) 4.330 9.730 ( 0.000 -4.304 0.467) 4.330 10.123 ( 0.000 1.140 -1.570) 1.940 10.123 ( 0.000 1.140 1.570) 1.940 10.360 ( 0.000 4.710 -2.167) 5.185 10.360 ( 0.000 4.710 2.167) 5.185 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.17 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 6.287 11.476 -7.122) 14.897 1.570 ( 6.287 11.476 7.122) 14.897 2.026 ( 0.484 11.087 -6.058) 12.643 2.026 ( 0.484 11.087 6.058) 12.643 2.338 ( -4.962 0.524 -7.202) 8.762 2.338 ( -4.962 0.524 7.202) 8.762 2.408 ( -4.550 -3.330 -0.732) 5.686 2.408 ( -4.550 -3.330 0.732) 5.686 2.657 ( 0.772 -2.455 -2.068) 3.301 2.657 ( 0.772 -2.455 2.068) 3.301 2.759 ( 1.386 -2.038 -3.862) 4.581 2.759 ( 1.386 -2.038 3.862) 4.581 2.987 ( 0.477 4.235 -1.177) 4.421 2.987 ( 0.477 4.235 1.177) 4.421 3.031 ( 4.818 7.438 -7.611) 11.681 3.031 ( 4.818 7.438 7.611) 11.681 3.258 ( 0.500 -2.098 -4.062) 4.599 3.258 ( 0.500 -2.098 4.062) 4.599 3.362 ( 1.747 1.734 -2.349) 3.402 3.362 ( 1.747 1.734 2.349) 3.402 3.674 ( -4.886 -0.901 -4.557) 6.742 3.674 ( -4.886 -0.901 4.557) 6.742 3.848 ( -4.726 -3.741 -5.211) 7.968 3.848 ( -4.726 -3.741 5.211) 7.968 6.934 ( 5.579 0.458 -1.760) 5.868 6.934 ( 5.579 0.458 1.760) 5.868 7.182 ( 1.657 2.059 -2.919) 3.937 7.182 ( 1.657 2.059 2.919) 3.937 9.651 ( 0.173 -3.249 -1.060) 3.422 9.651 ( 0.173 -3.249 1.060) 3.422 9.732 ( 0.169 -4.439 -0.528) 4.473 9.732 ( 0.169 -4.439 0.528) 4.473 10.144 ( 1.893 1.547 -1.389) 2.812 10.144 ( 1.893 1.547 1.389) 2.812 10.349 ( -1.055 4.637 -1.925) 5.130 10.349 ( -1.055 4.637 1.925) 5.130 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.33 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 8.866 8.747 -7.102) 14.337 1.738 ( 8.866 8.747 7.102) 14.337 2.047 ( 1.449 8.559 -4.779) 9.909 2.047 ( 1.449 8.559 4.779) 9.909 2.206 ( -6.543 4.418 -2.833) 8.388 2.206 ( -6.543 4.418 2.833) 8.388 2.288 ( -6.277 -0.010 -2.854) 6.895 2.288 ( -6.277 -0.010 2.854) 6.895 2.697 ( 2.432 -2.129 -3.143) 4.508 2.697 ( 2.432 -2.129 3.143) 4.508 2.773 ( -0.006 -2.073 -4.140) 4.630 2.773 ( -0.006 -2.073 4.140) 4.630 3.006 ( 1.387 2.067 -0.715) 2.590 3.006 ( 1.387 2.067 0.715) 2.590 3.136 ( 3.642 -1.192 -1.973) 4.310 3.136 ( 3.642 -1.192 1.973) 4.310 3.288 ( 2.862 2.488 -5.828) 6.953 3.288 ( 2.862 2.488 5.828) 6.953 3.401 ( 1.689 1.370 -3.720) 4.309 3.401 ( 1.689 1.370 3.720) 4.309 3.553 ( -5.447 0.979 -4.006) 6.832 3.553 ( -5.447 0.979 4.006) 6.832 3.722 ( -6.644 -3.671 -2.542) 8.005 3.722 ( -6.644 -3.671 2.542) 8.005 7.069 ( 6.349 1.149 -2.084) 6.781 7.069 ( 6.349 1.149 2.084) 6.781 7.210 ( 0.566 2.014 -2.702) 3.417 7.210 ( 0.566 2.014 2.702) 3.417 9.654 ( 0.167 -3.114 -0.593) 3.175 9.654 ( 0.167 -3.114 0.593) 3.175 9.735 ( 0.159 -4.686 -0.405) 4.706 9.735 ( 0.159 -4.686 0.405) 4.706 10.196 ( 2.933 2.522 -1.072) 4.014 10.196 ( 2.933 2.522 1.072) 4.014 10.316 ( -2.035 4.278 -1.411) 4.943 10.316 ( -2.035 4.278 1.411) 4.943 ======================= Grid point 279 (88/96) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 0.000 5.089 0.000) 5.089 1.873 ( 0.000 5.089 0.000) 5.089 2.038 ( -0.000 8.317 0.000) 8.317 2.038 ( 0.000 8.317 0.000) 8.317 2.166 ( -0.000 7.695 -0.000) 7.695 2.166 ( 0.000 7.695 0.000) 7.695 2.174 ( 0.000 1.180 0.000) 1.180 2.174 ( -0.000 1.180 0.000) 1.180 2.732 ( 0.000 -2.324 -0.000) 2.324 2.732 ( 0.000 -2.324 0.000) 2.324 2.766 ( 0.000 -1.406 0.000) 1.406 2.766 ( -0.000 -1.406 0.000) 1.406 3.026 ( 0.000 0.465 0.000) 0.465 3.026 ( 0.000 0.465 0.000) 0.465 3.165 ( 0.000 -5.699 -0.000) 5.699 3.165 ( 0.000 -5.699 0.000) 5.699 3.363 ( -0.000 4.215 -0.000) 4.215 3.363 ( 0.000 4.215 0.000) 4.215 3.391 ( 0.000 3.278 -0.000) 3.278 3.391 ( -0.000 3.278 0.000) 3.278 3.509 ( -0.000 1.952 0.000) 1.952 3.509 ( 0.000 1.952 -0.000) 1.952 3.623 ( -0.000 -4.374 0.000) 4.374 3.623 ( 0.000 -4.374 0.000) 4.374 7.158 ( 0.000 1.850 0.000) 1.850 7.158 ( -0.000 1.850 0.000) 1.850 7.201 ( 0.000 1.644 -0.000) 1.644 7.201 ( 0.000 1.644 0.000) 1.644 9.656 ( 0.000 -3.047 0.000) 3.047 9.656 ( 0.000 -3.047 0.000) 3.047 9.737 ( 0.000 -4.800 0.000) 4.800 9.737 ( 0.000 -4.800 0.000) 4.800 10.249 ( -0.000 3.583 0.000) 3.583 10.249 ( -0.000 3.583 0.000) 3.583 10.274 ( 0.000 3.502 0.000) 3.502 10.274 ( 0.000 3.502 0.000) 3.502 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 0.000 14.473 -1.456) 14.546 1.791 ( 0.000 14.473 1.456) 14.546 2.222 ( 0.000 4.424 -0.032) 4.424 2.222 ( 0.000 4.424 0.032) 4.424 2.329 ( 0.000 -3.499 -2.023) 4.041 2.329 ( 0.000 -3.499 2.023) 4.041 2.370 ( 0.000 -2.733 -1.083) 2.939 2.370 ( 0.000 -2.733 1.083) 2.939 2.626 ( 0.000 0.856 -1.920) 2.102 2.626 ( 0.000 0.856 1.920) 2.102 2.727 ( 0.000 -0.020 -1.254) 1.254 2.727 ( 0.000 -0.020 1.254) 1.254 2.966 ( 0.000 -2.974 -0.585) 3.031 2.966 ( 0.000 -2.974 0.585) 3.031 3.063 ( 0.000 -3.091 -2.981) 4.295 3.063 ( 0.000 -3.091 2.981) 4.295 3.327 ( 0.000 4.841 -4.074) 6.327 3.327 ( 0.000 4.841 4.074) 6.327 3.414 ( 0.000 7.622 -1.103) 7.701 3.414 ( 0.000 7.622 1.103) 7.701 3.696 ( 0.000 -1.421 -3.430) 3.713 3.696 ( 0.000 -1.421 3.430) 3.713 3.818 ( 0.000 -4.278 -3.867) 5.767 3.818 ( 0.000 -4.278 3.867) 5.767 6.873 ( 0.000 0.079 -0.873) 0.876 6.873 ( 0.000 0.079 0.873) 0.876 7.197 ( 0.000 1.277 -1.371) 1.873 7.197 ( 0.000 1.277 1.371) 1.873 9.592 ( 0.000 -1.988 -0.554) 2.063 9.592 ( 0.000 -1.988 0.554) 2.063 9.658 ( 0.000 -2.417 -0.617) 2.495 9.658 ( 0.000 -2.417 0.617) 2.495 10.136 ( 0.000 0.236 -0.930) 0.959 10.136 ( 0.000 0.236 0.930) 0.959 10.441 ( 0.000 2.817 -1.149) 3.042 10.441 ( 0.000 2.817 1.149) 3.042 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 3.763 12.976 -3.158) 13.875 1.834 ( 3.763 12.976 3.158) 13.875 2.216 ( -0.574 3.674 -3.692) 5.240 2.216 ( -0.574 3.674 3.692) 5.240 2.287 ( -3.296 -1.455 -2.382) 4.320 2.287 ( -3.296 -1.455 2.382) 4.320 2.382 ( 0.288 -1.226 -3.960) 4.156 2.382 ( 0.288 -1.226 3.960) 4.156 2.634 ( 0.961 1.476 -1.040) 2.045 2.634 ( 0.961 1.476 1.040) 2.045 2.721 ( -0.222 -1.314 -3.185) 3.453 2.721 ( -0.222 -1.314 3.185) 3.453 2.958 ( -0.548 -4.563 -1.612) 4.871 2.958 ( -0.548 -4.563 1.612) 4.871 3.077 ( 0.797 -2.403 -2.540) 3.586 3.077 ( 0.797 -2.403 2.540) 3.586 3.337 ( 1.110 4.576 -4.572) 6.564 3.337 ( 1.110 4.576 4.572) 6.564 3.429 ( 1.238 6.669 -2.386) 7.190 3.429 ( 1.238 6.669 2.386) 7.190 3.654 ( -3.732 -1.095 -3.078) 4.960 3.654 ( -3.732 -1.095 3.078) 4.960 3.771 ( -4.156 -3.771 -2.631) 6.198 3.771 ( -4.156 -3.771 2.631) 6.198 6.942 ( 6.056 0.278 -0.849) 6.121 6.942 ( 6.056 0.278 0.849) 6.121 7.218 ( 1.681 1.291 -1.335) 2.505 7.218 ( 1.681 1.291 1.335) 2.505 9.596 ( 0.371 -1.878 -0.503) 1.979 9.596 ( 0.371 -1.878 0.503) 1.979 9.657 ( -0.113 -2.557 -0.533) 2.614 9.657 ( -0.113 -2.557 0.533) 2.614 10.164 ( 2.564 0.508 -0.848) 2.748 10.164 ( 2.564 0.508 0.848) 2.748 10.427 ( -1.265 2.725 -1.059) 3.185 10.427 ( -1.265 2.725 1.059) 3.185 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 4.473 8.861 -4.065) 10.726 1.927 ( 4.473 8.861 4.065) 10.726 2.191 ( -2.226 -1.188 -4.670) 5.308 2.191 ( -2.226 -1.188 4.670) 5.308 2.231 ( -0.991 5.494 -1.292) 5.730 2.231 ( -0.991 5.494 1.292) 5.730 2.359 ( -2.278 3.907 -2.805) 5.321 2.359 ( -2.278 3.907 2.805) 5.321 2.675 ( 2.662 0.229 -1.706) 3.170 2.675 ( 2.662 0.229 1.706) 3.170 2.727 ( 0.609 -1.006 -4.452) 4.604 2.727 ( 0.609 -1.006 4.452) 4.604 2.954 ( 0.488 -6.242 -3.697) 7.271 2.954 ( 0.488 -6.242 3.697) 7.271 3.066 ( -2.265 -3.845 -3.382) 5.600 3.066 ( -2.265 -3.845 3.382) 5.600 3.379 ( 2.876 3.058 -3.755) 5.632 3.379 ( 2.876 3.058 3.755) 5.632 3.460 ( 1.594 5.024 -2.171) 5.701 3.460 ( 1.594 5.024 2.171) 5.701 3.568 ( -3.551 0.209 -2.460) 4.325 3.568 ( -3.551 0.209 2.460) 4.325 3.664 ( -5.607 -2.205 -1.465) 6.201 3.664 ( -5.607 -2.205 1.465) 6.201 7.090 ( 7.067 0.774 -0.900) 7.166 7.090 ( 7.067 0.774 0.900) 7.166 7.245 ( 0.349 1.215 -1.222) 1.759 7.245 ( 0.349 1.215 1.222) 1.759 9.605 ( 0.430 -1.547 -0.317) 1.636 9.605 ( 0.430 -1.547 0.317) 1.636 9.654 ( -0.172 -2.939 -0.303) 2.960 9.654 ( -0.172 -2.939 0.303) 2.960 10.235 ( 3.930 1.179 -0.711) 4.164 10.235 ( 3.930 1.179 0.711) 4.164 10.387 ( -2.607 2.399 -0.858) 3.645 10.387 ( -2.607 2.399 0.858) 3.645 ======================= Grid point 293 (92/96) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 0.000 5.472 0.000) 5.472 1.984 ( 0.000 5.472 0.000) 5.472 2.157 ( -0.000 -0.736 0.000) 0.736 2.157 ( 0.000 -0.736 0.000) 0.736 2.229 ( -0.000 7.040 0.000) 7.040 2.229 ( 0.000 7.040 0.000) 7.040 2.324 ( 0.000 6.197 0.000) 6.197 2.324 ( 0.000 6.197 0.000) 6.197 2.722 ( 0.000 -1.576 -0.000) 1.576 2.722 ( 0.000 -1.576 0.000) 1.576 2.724 ( 0.000 1.643 0.000) 1.643 2.724 ( -0.000 1.643 0.000) 1.643 2.983 ( -0.000 -4.285 -0.000) 4.285 2.983 ( 0.000 -4.285 0.000) 4.285 3.008 ( 0.000 -8.321 -0.000) 8.321 3.008 ( -0.000 -8.321 0.000) 8.321 3.434 ( -0.000 2.612 -0.000) 2.612 3.434 ( 0.000 2.612 0.000) 2.612 3.468 ( 0.000 2.865 -0.000) 2.865 3.468 ( 0.000 2.865 0.000) 2.865 3.559 ( 0.000 1.982 -0.000) 1.982 3.559 ( 0.000 1.982 0.000) 1.982 3.560 ( -0.000 -1.184 0.000) 1.184 3.560 ( -0.000 -1.184 0.000) 1.184 7.195 ( -0.000 1.657 0.000) 1.657 7.195 ( -0.000 1.657 0.000) 1.657 7.224 ( 0.000 0.538 -0.000) 0.538 7.224 ( 0.000 0.538 0.000) 0.538 9.610 ( 0.000 -1.267 0.000) 1.267 9.610 ( 0.000 -1.267 0.000) 1.267 9.651 ( 0.000 -3.241 0.000) 3.241 9.651 ( 0.000 -3.241 0.000) 3.241 10.310 ( -0.000 2.212 0.000) 2.212 10.310 ( -0.000 2.212 0.000) 2.212 10.327 ( 0.000 1.531 0.000) 1.531 10.327 ( 0.000 1.531 0.000) 1.531 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 -0.000 0.000) 0.000 2.129 ( 0.000 -0.000 0.000) 0.000 2.314 ( 0.000 -0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 -0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 -0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 9.570 ( 0.000 0.000 0.000) 0.000 9.570 ( 0.000 0.000 0.000) 0.000 9.632 ( 0.000 0.000 0.000) 0.000 9.632 ( 0.000 0.000 0.000) 0.000 10.138 ( 0.000 0.000 0.000) 0.000 10.138 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 305 (94/96) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 0.887 -0.000 0.000) 0.887 2.048 ( 0.887 0.000 0.000) 0.887 2.130 ( -0.053 -0.000 0.000) 0.053 2.130 ( -0.053 0.000 0.000) 0.053 2.338 ( 2.176 -0.000 -0.000) 2.176 2.338 ( 2.176 0.000 0.000) 2.176 2.348 ( -1.340 0.000 0.000) 1.340 2.348 ( -1.340 0.000 0.000) 1.340 2.686 ( 0.085 0.000 0.000) 0.085 2.686 ( 0.085 0.000 0.000) 0.085 2.711 ( 0.457 -0.000 0.000) 0.457 2.711 ( 0.457 0.000 0.000) 0.457 2.867 ( -1.849 -0.000 0.000) 1.849 2.867 ( -1.849 0.000 0.000) 1.849 3.051 ( 0.527 0.000 0.000) 0.527 3.051 ( 0.527 0.000 0.000) 0.527 3.369 ( 0.980 0.000 0.000) 0.980 3.369 ( 0.980 0.000 0.000) 0.980 3.558 ( 0.433 -0.000 0.000) 0.433 3.558 ( 0.433 0.000 0.000) 0.433 3.625 ( -3.846 0.000 -0.000) 3.846 3.625 ( -3.846 0.000 0.000) 3.846 3.713 ( -3.405 0.000 -0.000) 3.405 3.713 ( -3.405 0.000 0.000) 3.405 6.945 ( 6.255 0.000 0.000) 6.255 6.945 ( 6.255 0.000 0.000) 6.255 7.232 ( 1.681 0.000 0.000) 1.681 7.232 ( 1.681 0.000 0.000) 1.681 9.576 ( 0.503 0.000 0.000) 0.503 9.576 ( 0.503 0.000 0.000) 0.503 9.630 ( -0.269 0.000 0.000) 0.269 9.630 ( -0.269 0.000 0.000) 0.269 10.169 ( 2.831 0.000 0.000) 2.831 10.169 ( 2.831 0.000 0.000) 2.831 10.457 ( -1.369 0.000 0.000) 1.369 10.457 ( -1.369 0.000 0.000) 1.369 ======================= Grid point 309 (95/96) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 0.974 -0.000 0.000) 0.974 2.067 ( 0.974 0.000 0.000) 0.974 2.120 ( -1.012 -0.000 0.000) 1.012 2.120 ( -1.012 0.000 0.000) 1.012 2.332 ( 0.205 -0.000 0.000) 0.205 2.332 ( 0.205 0.000 0.000) 0.205 2.377 ( 0.514 -0.000 0.000) 0.514 2.377 ( 0.514 0.000 0.000) 0.514 2.679 ( 1.369 0.000 0.000) 1.369 2.679 ( 1.369 0.000 0.000) 1.369 2.779 ( 4.802 -0.000 0.000) 4.802 2.779 ( 4.802 0.000 -0.000) 4.802 2.818 ( -2.902 -0.000 0.000) 2.902 2.818 ( -2.902 0.000 0.000) 2.902 3.020 ( -4.036 0.000 -0.000) 4.036 3.020 ( -4.036 0.000 0.000) 4.036 3.404 ( 2.511 0.000 0.000) 2.511 3.404 ( 2.511 0.000 0.000) 2.511 3.545 ( -3.139 -0.000 -0.000) 3.139 3.545 ( -3.139 0.000 -0.000) 3.139 3.566 ( 0.223 0.000 0.000) 0.223 3.566 ( 0.223 0.000 0.000) 0.223 3.627 ( -4.260 -0.000 0.000) 4.260 3.627 ( -4.260 0.000 0.000) 4.260 7.098 ( 7.381 0.000 0.000) 7.381 7.098 ( 7.381 0.000 0.000) 7.381 7.258 ( 0.229 -0.000 0.000) 0.229 7.258 ( 0.229 0.000 0.000) 0.229 9.590 ( 0.792 0.000 0.000) 0.792 9.590 ( 0.792 0.000 0.000) 0.792 9.621 ( -0.553 0.000 0.000) 0.553 9.621 ( -0.553 0.000 0.000) 0.553 10.247 ( 4.336 0.000 0.000) 4.336 10.247 ( 4.336 0.000 0.000) 4.336 10.412 ( -2.859 0.000 0.000) 2.859 10.412 ( -2.859 0.000 0.000) 2.859 ======================= Grid point 313 (96/96) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -0.213 -4.530 0.000) 4.536 2.092 ( -0.213 -4.530 0.000) 4.536 2.092 ( 0.213 4.530 0.000) 4.536 2.092 ( 0.213 4.530 0.000) 4.536 2.356 ( -0.421 -3.411 0.000) 3.436 2.356 ( -0.421 -3.411 0.000) 3.436 2.356 ( 0.421 3.411 0.000) 3.436 2.356 ( 0.421 3.411 0.000) 3.436 2.744 ( -2.640 -1.607 -0.000) 3.091 2.744 ( -2.640 -1.607 0.000) 3.091 2.744 ( 2.640 1.607 -0.000) 3.091 2.744 ( 2.640 1.607 0.000) 3.091 2.900 ( -6.122 -0.300 0.000) 6.130 2.900 ( -6.122 -0.300 0.000) 6.130 2.900 ( 6.122 0.300 0.000) 6.130 2.900 ( 6.122 0.300 0.000) 6.130 3.475 ( -3.217 -0.772 0.000) 3.309 3.475 ( -3.217 -0.772 0.000) 3.309 3.475 ( 3.217 0.772 0.000) 3.309 3.475 ( 3.217 0.772 0.000) 3.309 3.572 ( -0.322 -0.716 0.000) 0.785 3.572 ( -0.322 -0.716 0.000) 0.785 3.572 ( 0.322 0.716 0.000) 0.785 3.572 ( 0.322 0.716 0.000) 0.785 7.222 ( -3.665 -0.284 0.000) 3.677 7.222 ( -3.665 -0.284 0.000) 3.677 7.222 ( 3.665 0.284 0.000) 3.677 7.222 ( 3.665 0.284 0.000) 3.677 9.607 ( -0.286 -0.913 0.000) 0.957 9.607 ( -0.286 -0.913 0.000) 0.957 9.607 ( 0.286 0.913 0.000) 0.957 9.607 ( 0.286 0.913 0.000) 0.957 10.338 ( -4.048 -0.083 0.000) 4.049 10.338 ( -4.048 -0.083 0.000) 4.049 10.338 ( 4.048 0.083 0.000) 4.049 10.338 ( 4.048 0.083 0.000) 4.049 =================== 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 3/12960 10.0 645.211 674.002 560.076 0.000 0.000 0.000 3/12960 20.0 103.141 115.698 77.108 0.000 0.000 0.000 3/12960 30.0 45.939 53.104 34.117 0.000 0.000 0.000 3/12960 40.0 31.314 36.412 23.903 0.000 0.000 0.000 3/12960 50.0 24.623 28.611 19.127 0.000 0.000 0.000 3/12960 60.0 20.442 23.719 15.980 0.000 0.000 0.000 3/12960 70.0 17.437 20.206 13.632 0.000 0.000 0.000 3/12960 80.0 15.150 17.536 11.815 0.000 0.000 0.000 3/12960 90.0 13.360 15.447 10.387 0.000 0.000 0.000 3/12960 100.0 11.930 13.779 9.247 0.000 0.000 0.000 3/12960 110.0 10.768 12.426 8.324 0.000 0.000 0.000 3/12960 120.0 9.809 11.309 7.565 0.000 0.000 0.000 3/12960 130.0 9.005 10.375 6.933 0.000 0.000 0.000 3/12960 140.0 8.323 9.583 6.398 0.000 0.000 0.000 3/12960 150.0 7.738 8.904 5.940 0.000 0.000 0.000 3/12960 160.0 7.230 8.316 5.545 0.000 0.000 0.000 3/12960 170.0 6.786 7.802 5.199 0.000 0.000 0.000 3/12960 180.0 6.394 7.348 4.895 0.000 0.000 0.000 3/12960 190.0 6.045 6.945 4.625 0.000 0.000 0.000 3/12960 200.0 5.733 6.584 4.384 0.000 0.000 0.000 3/12960 210.0 5.452 6.260 4.167 0.000 0.000 0.000 3/12960 220.0 5.198 5.967 3.971 0.000 0.000 0.000 3/12960 230.0 4.967 5.700 3.793 0.000 0.000 0.000 3/12960 240.0 4.755 5.457 3.630 0.000 0.000 0.000 3/12960 250.0 4.562 5.233 3.481 0.000 0.000 0.000 3/12960 260.0 4.383 5.028 3.344 0.000 0.000 0.000 3/12960 270.0 4.218 4.838 3.218 0.000 0.000 0.000 3/12960 280.0 4.066 4.662 3.101 0.000 0.000 0.000 3/12960 290.0 3.924 4.499 2.992 0.000 0.000 0.000 3/12960 300.0 3.792 4.347 2.891 0.000 0.000 0.000 3/12960 310.0 3.668 4.205 2.797 0.000 0.000 0.000 3/12960 320.0 3.553 4.072 2.708 0.000 0.000 0.000 3/12960 330.0 3.444 3.948 2.625 0.000 0.000 0.000 3/12960 340.0 3.342 3.831 2.547 0.000 0.000 0.000 3/12960 350.0 3.246 3.720 2.474 0.000 0.000 0.000 3/12960 360.0 3.156 3.616 2.404 0.000 0.000 0.000 3/12960 370.0 3.070 3.518 2.339 0.000 0.000 0.000 3/12960 380.0 2.989 3.425 2.277 0.000 0.000 0.000 3/12960 390.0 2.912 3.337 2.218 0.000 0.000 0.000 3/12960 400.0 2.839 3.253 2.163 0.000 0.000 0.000 3/12960 410.0 2.770 3.173 2.110 0.000 0.000 0.000 3/12960 420.0 2.704 3.097 2.059 0.000 0.000 0.000 3/12960 430.0 2.641 3.025 2.011 0.000 0.000 0.000 3/12960 440.0 2.581 2.956 1.965 0.000 0.000 0.000 3/12960 450.0 2.524 2.890 1.922 0.000 0.000 0.000 3/12960 460.0 2.469 2.828 1.880 0.000 0.000 0.000 3/12960 470.0 2.416 2.767 1.840 0.000 0.000 0.000 3/12960 480.0 2.366 2.710 1.801 0.000 0.000 0.000 3/12960 490.0 2.318 2.654 1.765 0.000 0.000 0.000 3/12960 500.0 2.271 2.601 1.729 0.000 0.000 0.000 3/12960 510.0 2.227 2.550 1.695 0.000 0.000 0.000 3/12960 520.0 2.184 2.501 1.663 0.000 0.000 0.000 3/12960 530.0 2.143 2.454 1.631 0.000 0.000 0.000 3/12960 540.0 2.103 2.409 1.601 0.000 0.000 0.000 3/12960 550.0 2.065 2.365 1.572 0.000 0.000 0.000 3/12960 560.0 2.028 2.323 1.544 0.000 0.000 0.000 3/12960 570.0 1.993 2.282 1.517 0.000 0.000 0.000 3/12960 580.0 1.959 2.243 1.491 0.000 0.000 0.000 3/12960 590.0 1.926 2.205 1.466 0.000 0.000 0.000 3/12960 600.0 1.894 2.168 1.441 0.000 0.000 0.000 3/12960 610.0 1.863 2.133 1.418 0.000 0.000 0.000 3/12960 620.0 1.833 2.098 1.395 0.000 0.000 0.000 3/12960 630.0 1.804 2.065 1.373 0.000 0.000 0.000 3/12960 640.0 1.776 2.033 1.351 0.000 0.000 0.000 3/12960 650.0 1.748 2.002 1.331 0.000 0.000 0.000 3/12960 660.0 1.722 1.971 1.311 0.000 0.000 0.000 3/12960 670.0 1.696 1.942 1.291 0.000 0.000 0.000 3/12960 680.0 1.671 1.914 1.272 0.000 0.000 0.000 3/12960 690.0 1.647 1.886 1.254 0.000 0.000 0.000 3/12960 700.0 1.624 1.859 1.236 0.000 0.000 0.000 3/12960 710.0 1.601 1.833 1.219 0.000 0.000 0.000 3/12960 720.0 1.579 1.808 1.202 0.000 0.000 0.000 3/12960 730.0 1.557 1.783 1.185 0.000 0.000 0.000 3/12960 740.0 1.536 1.759 1.169 0.000 0.000 0.000 3/12960 750.0 1.516 1.735 1.154 0.000 0.000 0.000 3/12960 760.0 1.496 1.713 1.139 0.000 0.000 0.000 3/12960 770.0 1.477 1.690 1.124 0.000 0.000 0.000 3/12960 780.0 1.458 1.669 1.109 0.000 0.000 0.000 3/12960 790.0 1.439 1.648 1.095 0.000 0.000 0.000 3/12960 800.0 1.422 1.627 1.082 0.000 0.000 0.000 3/12960 810.0 1.404 1.607 1.069 0.000 0.000 0.000 3/12960 820.0 1.387 1.588 1.056 0.000 0.000 0.000 3/12960 830.0 1.370 1.569 1.043 0.000 0.000 0.000 3/12960 840.0 1.354 1.550 1.030 0.000 0.000 0.000 3/12960 850.0 1.338 1.532 1.018 0.000 0.000 0.000 3/12960 860.0 1.323 1.514 1.007 0.000 0.000 0.000 3/12960 870.0 1.308 1.497 0.995 0.000 0.000 0.000 3/12960 880.0 1.293 1.480 0.984 0.000 0.000 0.000 3/12960 890.0 1.278 1.463 0.973 0.000 0.000 0.000 3/12960 900.0 1.264 1.447 0.962 0.000 0.000 0.000 3/12960 910.0 1.250 1.431 0.951 0.000 0.000 0.000 3/12960 920.0 1.237 1.416 0.941 0.000 0.000 0.000 3/12960 930.0 1.224 1.401 0.931 0.000 0.000 0.000 3/12960 940.0 1.211 1.386 0.921 0.000 0.000 0.000 3/12960 950.0 1.198 1.371 0.912 0.000 0.000 0.000 3/12960 960.0 1.185 1.357 0.902 0.000 0.000 0.000 3/12960 970.0 1.173 1.343 0.893 0.000 0.000 0.000 3/12960 980.0 1.161 1.329 0.884 0.000 0.000 0.000 3/12960 990.0 1.150 1.316 0.875 0.000 0.000 0.000 3/12960 1000.0 1.138 1.303 0.866 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m6106.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:32:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|