----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:31:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.664957750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.664957750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.108406329999999 Atomic positions (fractional): *1 H 0.00000000000000 0.84841936169438 0.85335770230941 1.008 2 H 0.00000000000000 0.15158063830562 0.85335770230941 1.008 3 H 0.34841936169438 0.50000000000000 0.85335770230941 1.008 4 H 0.65158063830562 0.50000000000000 0.85335770230941 1.008 5 H 0.15158063830562 0.00000000000000 0.14664229769059 1.008 6 H 0.50000000000000 0.65158063830562 0.14664229769059 1.008 7 H 0.50000000000000 0.34841936169438 0.14664229769059 1.008 8 H 0.84841936169438 0.00000000000000 0.14664229769059 1.008 *9 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 10 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 *11 Br 0.00000000000000 0.50000000000000 0.55841013282984 79.904 12 Br 0.50000000000000 0.00000000000000 0.44158986717016 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.664957750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.664957750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.108406329999999 Atomic positions (fractional): *1 H 0.00000000000000 0.84841936169438 0.85335770230941 1.008 > 1 2 H 0.00000000000000 0.15158063830562 0.85335770230941 1.008 > 2 3 H 0.34841936169438 0.50000000000000 0.85335770230941 1.008 > 3 4 H 0.65158063830562 0.50000000000000 0.85335770230941 1.008 > 4 5 H 0.15158063830562 0.00000000000000 0.14664229769059 1.008 > 5 6 H 0.50000000000000 0.65158063830562 0.14664229769059 1.008 > 6 7 H 0.50000000000000 0.34841936169438 0.14664229769059 1.008 > 7 8 H 0.84841936169438 0.00000000000000 0.14664229769059 1.008 > 8 *9 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 9 10 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 10 *11 Br 0.00000000000000 0.50000000000000 0.55841013282984 79.904 > 11 12 Br 0.50000000000000 0.00000000000000 0.44158986717016 79.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.329915500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.329915500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325218989999998 Atomic positions (fractional): *1 H 0.00000000000000 0.42420968084719 0.28445256743647 1.008 > 1 2 H 0.50000000000000 0.42420968084719 0.28445256743647 1.008 > 1 3 H 0.00000000000000 0.92420968084719 0.28445256743647 1.008 > 1 4 H 0.50000000000000 0.92420968084719 0.28445256743647 1.008 > 1 5 H 0.00000000000000 0.42420968084719 0.61778590076980 1.008 > 1 6 H 0.50000000000000 0.42420968084719 0.61778590076980 1.008 > 1 7 H 0.00000000000000 0.92420968084719 0.61778590076980 1.008 > 1 8 H 0.50000000000000 0.92420968084719 0.61778590076980 1.008 > 1 9 H 0.00000000000000 0.42420968084719 0.95111923410314 1.008 > 1 10 H 0.50000000000000 0.42420968084719 0.95111923410314 1.008 > 1 11 H 0.00000000000000 0.92420968084719 0.95111923410314 1.008 > 1 12 H 0.50000000000000 0.92420968084719 0.95111923410314 1.008 > 1 13 H 0.00000000000000 0.07579031915281 0.28445256743647 1.008 > 2 14 H 0.50000000000000 0.07579031915281 0.28445256743647 1.008 > 2 15 H 0.00000000000000 0.57579031915281 0.28445256743647 1.008 > 2 16 H 0.50000000000000 0.57579031915281 0.28445256743647 1.008 > 2 17 H 0.00000000000000 0.07579031915281 0.61778590076980 1.008 > 2 18 H 0.50000000000000 0.07579031915281 0.61778590076980 1.008 > 2 19 H 0.00000000000000 0.57579031915281 0.61778590076980 1.008 > 2 20 H 0.50000000000000 0.57579031915281 0.61778590076980 1.008 > 2 21 H 0.00000000000000 0.07579031915281 0.95111923410314 1.008 > 2 22 H 0.50000000000000 0.07579031915281 0.95111923410314 1.008 > 2 23 H 0.00000000000000 0.57579031915281 0.95111923410314 1.008 > 2 24 H 0.50000000000000 0.57579031915281 0.95111923410314 1.008 > 2 25 H 0.17420968084719 0.25000000000000 0.28445256743647 1.008 > 3 26 H 0.67420968084719 0.25000000000000 0.28445256743647 1.008 > 3 27 H 0.17420968084719 0.75000000000000 0.28445256743647 1.008 > 3 28 H 0.67420968084719 0.75000000000000 0.28445256743647 1.008 > 3 29 H 0.17420968084719 0.25000000000000 0.61778590076980 1.008 > 3 30 H 0.67420968084719 0.25000000000000 0.61778590076980 1.008 > 3 31 H 0.17420968084719 0.75000000000000 0.61778590076980 1.008 > 3 32 H 0.67420968084719 0.75000000000000 0.61778590076980 1.008 > 3 33 H 0.17420968084719 0.25000000000000 0.95111923410314 1.008 > 3 34 H 0.67420968084719 0.25000000000000 0.95111923410314 1.008 > 3 35 H 0.17420968084719 0.75000000000000 0.95111923410314 1.008 > 3 36 H 0.67420968084719 0.75000000000000 0.95111923410314 1.008 > 3 37 H 0.32579031915281 0.25000000000000 0.28445256743647 1.008 > 4 38 H 0.82579031915281 0.25000000000000 0.28445256743647 1.008 > 4 39 H 0.32579031915281 0.75000000000000 0.28445256743647 1.008 > 4 40 H 0.82579031915281 0.75000000000000 0.28445256743647 1.008 > 4 41 H 0.32579031915281 0.25000000000000 0.61778590076980 1.008 > 4 42 H 0.82579031915281 0.25000000000000 0.61778590076980 1.008 > 4 43 H 0.32579031915281 0.75000000000000 0.61778590076980 1.008 > 4 44 H 0.82579031915281 0.75000000000000 0.61778590076980 1.008 > 4 45 H 0.32579031915281 0.25000000000000 0.95111923410314 1.008 > 4 46 H 0.82579031915281 0.25000000000000 0.95111923410314 1.008 > 4 47 H 0.32579031915281 0.75000000000000 0.95111923410314 1.008 > 4 48 H 0.82579031915281 0.75000000000000 0.95111923410314 1.008 > 4 49 H 0.07579031915281 0.00000000000000 0.04888076589686 1.008 > 5 50 H 0.57579031915281 0.00000000000000 0.04888076589686 1.008 > 5 51 H 0.07579031915281 0.50000000000000 0.04888076589686 1.008 > 5 52 H 0.57579031915281 0.50000000000000 0.04888076589686 1.008 > 5 53 H 0.07579031915281 0.00000000000000 0.38221409923020 1.008 > 5 54 H 0.57579031915281 0.00000000000000 0.38221409923020 1.008 > 5 55 H 0.07579031915281 0.50000000000000 0.38221409923020 1.008 > 5 56 H 0.57579031915281 0.50000000000000 0.38221409923020 1.008 > 5 57 H 0.07579031915281 0.00000000000000 0.71554743256353 1.008 > 5 58 H 0.57579031915281 0.00000000000000 0.71554743256353 1.008 > 5 59 H 0.07579031915281 0.50000000000000 0.71554743256353 1.008 > 5 60 H 0.57579031915281 0.50000000000000 0.71554743256353 1.008 > 5 61 H 0.25000000000000 0.32579031915281 0.04888076589686 1.008 > 6 62 H 0.75000000000000 0.32579031915281 0.04888076589686 1.008 > 6 63 H 0.25000000000000 0.82579031915281 0.04888076589686 1.008 > 6 64 H 0.75000000000000 0.82579031915281 0.04888076589686 1.008 > 6 65 H 0.25000000000000 0.32579031915281 0.38221409923020 1.008 > 6 66 H 0.75000000000000 0.32579031915281 0.38221409923020 1.008 > 6 67 H 0.25000000000000 0.82579031915281 0.38221409923020 1.008 > 6 68 H 0.75000000000000 0.82579031915281 0.38221409923020 1.008 > 6 69 H 0.25000000000000 0.32579031915281 0.71554743256353 1.008 > 6 70 H 0.75000000000000 0.32579031915281 0.71554743256353 1.008 > 6 71 H 0.25000000000000 0.82579031915281 0.71554743256353 1.008 > 6 72 H 0.75000000000000 0.82579031915281 0.71554743256353 1.008 > 6 73 H 0.25000000000000 0.17420968084719 0.04888076589686 1.008 > 7 74 H 0.75000000000000 0.17420968084719 0.04888076589686 1.008 > 7 75 H 0.25000000000000 0.67420968084719 0.04888076589686 1.008 > 7 76 H 0.75000000000000 0.67420968084719 0.04888076589686 1.008 > 7 77 H 0.25000000000000 0.17420968084719 0.38221409923020 1.008 > 7 78 H 0.75000000000000 0.17420968084719 0.38221409923020 1.008 > 7 79 H 0.25000000000000 0.67420968084719 0.38221409923020 1.008 > 7 80 H 0.75000000000000 0.67420968084719 0.38221409923020 1.008 > 7 81 H 0.25000000000000 0.17420968084719 0.71554743256353 1.008 > 7 82 H 0.75000000000000 0.17420968084719 0.71554743256353 1.008 > 7 83 H 0.25000000000000 0.67420968084719 0.71554743256353 1.008 > 7 84 H 0.75000000000000 0.67420968084719 0.71554743256353 1.008 > 7 85 H 0.42420968084719 0.00000000000000 0.04888076589686 1.008 > 8 86 H 0.92420968084719 0.00000000000000 0.04888076589686 1.008 > 8 87 H 0.42420968084719 0.50000000000000 0.04888076589686 1.008 > 8 88 H 0.92420968084719 0.50000000000000 0.04888076589686 1.008 > 8 89 H 0.42420968084719 0.00000000000000 0.38221409923020 1.008 > 8 90 H 0.92420968084719 0.00000000000000 0.38221409923020 1.008 > 8 91 H 0.42420968084719 0.50000000000000 0.38221409923020 1.008 > 8 92 H 0.92420968084719 0.50000000000000 0.38221409923020 1.008 > 8 93 H 0.42420968084719 0.00000000000000 0.71554743256353 1.008 > 8 94 H 0.92420968084719 0.00000000000000 0.71554743256353 1.008 > 8 95 H 0.42420968084719 0.50000000000000 0.71554743256353 1.008 > 8 96 H 0.92420968084719 0.50000000000000 0.71554743256353 1.008 > 8 *97 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 9 98 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 9 99 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 9 100 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 9 101 N 0.00000000000000 0.00000000000000 0.33333333333333 14.007 > 9 102 N 0.50000000000000 0.00000000000000 0.33333333333333 14.007 > 9 103 N 0.00000000000000 0.50000000000000 0.33333333333333 14.007 > 9 104 N 0.50000000000000 0.50000000000000 0.33333333333333 14.007 > 9 105 N 0.00000000000000 0.00000000000000 0.66666666666667 14.007 > 9 106 N 0.50000000000000 0.00000000000000 0.66666666666667 14.007 > 9 107 N 0.00000000000000 0.50000000000000 0.66666666666667 14.007 > 9 108 N 0.50000000000000 0.50000000000000 0.66666666666667 14.007 > 9 109 N 0.25000000000000 0.25000000000000 0.00000000000000 14.007 > 10 110 N 0.75000000000000 0.25000000000000 0.00000000000000 14.007 > 10 111 N 0.25000000000000 0.75000000000000 0.00000000000000 14.007 > 10 112 N 0.75000000000000 0.75000000000000 0.00000000000000 14.007 > 10 113 N 0.25000000000000 0.25000000000000 0.33333333333333 14.007 > 10 114 N 0.75000000000000 0.25000000000000 0.33333333333333 14.007 > 10 115 N 0.25000000000000 0.75000000000000 0.33333333333333 14.007 > 10 116 N 0.75000000000000 0.75000000000000 0.33333333333333 14.007 > 10 117 N 0.25000000000000 0.25000000000000 0.66666666666667 14.007 > 10 118 N 0.75000000000000 0.25000000000000 0.66666666666667 14.007 > 10 119 N 0.25000000000000 0.75000000000000 0.66666666666667 14.007 > 10 120 N 0.75000000000000 0.75000000000000 0.66666666666667 14.007 > 10 *121 Br 0.00000000000000 0.25000000000000 0.18613671094328 79.904 > 11 122 Br 0.50000000000000 0.25000000000000 0.18613671094328 79.904 > 11 123 Br 0.00000000000000 0.75000000000000 0.18613671094328 79.904 > 11 124 Br 0.50000000000000 0.75000000000000 0.18613671094328 79.904 > 11 125 Br 0.00000000000000 0.25000000000000 0.51947004427661 79.904 > 11 126 Br 0.50000000000000 0.25000000000000 0.51947004427661 79.904 > 11 127 Br 0.00000000000000 0.75000000000000 0.51947004427661 79.904 > 11 128 Br 0.50000000000000 0.75000000000000 0.51947004427661 79.904 > 11 129 Br 0.00000000000000 0.25000000000000 0.85280337760995 79.904 > 11 130 Br 0.50000000000000 0.25000000000000 0.85280337760995 79.904 > 11 131 Br 0.00000000000000 0.75000000000000 0.85280337760995 79.904 > 11 132 Br 0.50000000000000 0.75000000000000 0.85280337760995 79.904 > 11 133 Br 0.25000000000000 0.00000000000000 0.14719662239005 79.904 > 12 134 Br 0.75000000000000 0.00000000000000 0.14719662239005 79.904 > 12 135 Br 0.25000000000000 0.50000000000000 0.14719662239005 79.904 > 12 136 Br 0.75000000000000 0.50000000000000 0.14719662239005 79.904 > 12 137 Br 0.25000000000000 0.00000000000000 0.48052995572339 79.904 > 12 138 Br 0.75000000000000 0.00000000000000 0.48052995572339 79.904 > 12 139 Br 0.25000000000000 0.50000000000000 0.48052995572339 79.904 > 12 140 Br 0.75000000000000 0.50000000000000 0.48052995572339 79.904 > 12 141 Br 0.25000000000000 0.00000000000000 0.81386328905672 79.904 > 12 142 Br 0.75000000000000 0.00000000000000 0.81386328905672 79.904 > 12 143 Br 0.25000000000000 0.50000000000000 0.81386328905672 79.904 > 12 144 Br 0.75000000000000 0.50000000000000 0.81386328905672 79.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1142269 0.0000000 0.0000000 0.0000000 3.1142269 0.0000000 0.0000000 0.0000000 2.9665783 -------------------------- Born effective charges -------------------------- 1 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 0.4951249 0.0000000 0.4045836 0.4988654 2 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 -0.4951249 0.0000000 -0.4045836 0.4988654 3 H 0.9778136 0.0000000 0.4951249 0.0000000 0.2241324 0.0000000 0.4045836 0.0000000 0.4988654 4 H 0.9778136 0.0000000 -0.4951249 0.0000000 0.2241324 0.0000000 -0.4045836 0.0000000 0.4988654 5 H 0.9778136 0.0000000 0.4951249 0.0000000 0.2241324 0.0000000 0.4045836 0.0000000 0.4988654 6 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 0.4951249 0.0000000 0.4045836 0.4988654 7 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 -0.4951249 0.0000000 -0.4045836 0.4988654 8 H 0.9778136 0.0000000 -0.4951249 0.0000000 0.2241324 0.0000000 -0.4045836 0.0000000 0.4988654 9 N -1.1189902 0.0000000 0.0000000 0.0000000 -1.1189902 0.0000000 0.0000000 0.0000000 -0.8959627 10 N -1.1189902 0.0000000 0.0000000 0.0000000 -1.1189902 0.0000000 0.0000000 0.0000000 -0.8959627 11 Br -1.2849017 0.0000000 0.0000000 0.0000000 -1.2849017 0.0000000 0.0000000 0.0000000 -1.0994987 12 Br -1.2849017 0.0000000 0.0000000 0.0000000 -1.2849017 0.0000000 0.0000000 0.0000000 -1.0994987 ---------------------------------------------------------------------------- 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: 563 Number of blocks in projector: 569 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (563, 554), data: False |-- (73, 73), data: True |-- (100, 97), data: True |-- (180, 176), data: True |-- (210, 208), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.594 Solver_block: 160 / 160 - Time: 0.408 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.033 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 563 Number of blocks in projector: 569 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (563, 554), data: False |-- (73, 73), data: True |-- (100, 97), data: True |-- (180, 176), data: True |-- (210, 208), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:31:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:32:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.664957750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.664957750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.108406329999999 Atomic positions (fractional): 1 H 0.00000000000000 0.84841936169438 0.85335770230941 1.008 2 H 0.00000000000000 0.15158063830562 0.85335770230941 1.008 3 H 0.34841936169438 0.50000000000000 0.85335770230941 1.008 4 H 0.65158063830562 0.50000000000000 0.85335770230941 1.008 5 H 0.15158063830562 0.00000000000000 0.14664229769059 1.008 6 H 0.50000000000000 0.65158063830562 0.14664229769059 1.008 7 H 0.50000000000000 0.34841936169438 0.14664229769059 1.008 8 H 0.84841936169438 0.00000000000000 0.14664229769059 1.008 9 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 10 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 11 Br 0.00000000000000 0.50000000000000 0.55841013282984 79.904 12 Br 0.50000000000000 0.00000000000000 0.44158986717016 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.329915500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.329915500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325218989999998 Atomic positions (fractional): 1 H 0.00000000000000 0.42420968084719 0.28445256743647 1.008 > 1 2 H 0.50000000000000 0.42420968084719 0.28445256743647 1.008 > 1 3 H 0.00000000000000 0.92420968084719 0.28445256743647 1.008 > 1 4 H 0.50000000000000 0.92420968084719 0.28445256743647 1.008 > 1 5 H 0.00000000000000 0.42420968084719 0.61778590076980 1.008 > 1 6 H 0.50000000000000 0.42420968084719 0.61778590076980 1.008 > 1 7 H 0.00000000000000 0.92420968084719 0.61778590076980 1.008 > 1 8 H 0.50000000000000 0.92420968084719 0.61778590076980 1.008 > 1 9 H 0.00000000000000 0.42420968084719 0.95111923410314 1.008 > 1 10 H 0.50000000000000 0.42420968084719 0.95111923410314 1.008 > 1 11 H 0.00000000000000 0.92420968084719 0.95111923410314 1.008 > 1 12 H 0.50000000000000 0.92420968084719 0.95111923410314 1.008 > 1 13 H 0.00000000000000 0.07579031915281 0.28445256743647 1.008 > 13 14 H 0.50000000000000 0.07579031915281 0.28445256743647 1.008 > 13 15 H 0.00000000000000 0.57579031915281 0.28445256743647 1.008 > 13 16 H 0.50000000000000 0.57579031915281 0.28445256743647 1.008 > 13 17 H 0.00000000000000 0.07579031915281 0.61778590076980 1.008 > 13 18 H 0.50000000000000 0.07579031915281 0.61778590076980 1.008 > 13 19 H 0.00000000000000 0.57579031915281 0.61778590076980 1.008 > 13 20 H 0.50000000000000 0.57579031915281 0.61778590076980 1.008 > 13 21 H 0.00000000000000 0.07579031915281 0.95111923410314 1.008 > 13 22 H 0.50000000000000 0.07579031915281 0.95111923410314 1.008 > 13 23 H 0.00000000000000 0.57579031915281 0.95111923410314 1.008 > 13 24 H 0.50000000000000 0.57579031915281 0.95111923410314 1.008 > 13 25 H 0.17420968084719 0.25000000000000 0.28445256743647 1.008 > 25 26 H 0.67420968084719 0.25000000000000 0.28445256743647 1.008 > 25 27 H 0.17420968084719 0.75000000000000 0.28445256743647 1.008 > 25 28 H 0.67420968084719 0.75000000000000 0.28445256743647 1.008 > 25 29 H 0.17420968084719 0.25000000000000 0.61778590076980 1.008 > 25 30 H 0.67420968084719 0.25000000000000 0.61778590076980 1.008 > 25 31 H 0.17420968084719 0.75000000000000 0.61778590076980 1.008 > 25 32 H 0.67420968084719 0.75000000000000 0.61778590076980 1.008 > 25 33 H 0.17420968084719 0.25000000000000 0.95111923410314 1.008 > 25 34 H 0.67420968084719 0.25000000000000 0.95111923410314 1.008 > 25 35 H 0.17420968084719 0.75000000000000 0.95111923410314 1.008 > 25 36 H 0.67420968084719 0.75000000000000 0.95111923410314 1.008 > 25 37 H 0.32579031915281 0.25000000000000 0.28445256743647 1.008 > 37 38 H 0.82579031915281 0.25000000000000 0.28445256743647 1.008 > 37 39 H 0.32579031915281 0.75000000000000 0.28445256743647 1.008 > 37 40 H 0.82579031915281 0.75000000000000 0.28445256743647 1.008 > 37 41 H 0.32579031915281 0.25000000000000 0.61778590076980 1.008 > 37 42 H 0.82579031915281 0.25000000000000 0.61778590076980 1.008 > 37 43 H 0.32579031915281 0.75000000000000 0.61778590076980 1.008 > 37 44 H 0.82579031915281 0.75000000000000 0.61778590076980 1.008 > 37 45 H 0.32579031915281 0.25000000000000 0.95111923410314 1.008 > 37 46 H 0.82579031915281 0.25000000000000 0.95111923410314 1.008 > 37 47 H 0.32579031915281 0.75000000000000 0.95111923410314 1.008 > 37 48 H 0.82579031915281 0.75000000000000 0.95111923410314 1.008 > 37 49 H 0.07579031915281 0.00000000000000 0.04888076589686 1.008 > 49 50 H 0.57579031915281 0.00000000000000 0.04888076589686 1.008 > 49 51 H 0.07579031915281 0.50000000000000 0.04888076589686 1.008 > 49 52 H 0.57579031915281 0.50000000000000 0.04888076589686 1.008 > 49 53 H 0.07579031915281 0.00000000000000 0.38221409923020 1.008 > 49 54 H 0.57579031915281 0.00000000000000 0.38221409923020 1.008 > 49 55 H 0.07579031915281 0.50000000000000 0.38221409923020 1.008 > 49 56 H 0.57579031915281 0.50000000000000 0.38221409923020 1.008 > 49 57 H 0.07579031915281 0.00000000000000 0.71554743256353 1.008 > 49 58 H 0.57579031915281 0.00000000000000 0.71554743256353 1.008 > 49 59 H 0.07579031915281 0.50000000000000 0.71554743256353 1.008 > 49 60 H 0.57579031915281 0.50000000000000 0.71554743256353 1.008 > 49 61 H 0.25000000000000 0.32579031915281 0.04888076589686 1.008 > 61 62 H 0.75000000000000 0.32579031915281 0.04888076589686 1.008 > 61 63 H 0.25000000000000 0.82579031915281 0.04888076589686 1.008 > 61 64 H 0.75000000000000 0.82579031915281 0.04888076589686 1.008 > 61 65 H 0.25000000000000 0.32579031915281 0.38221409923020 1.008 > 61 66 H 0.75000000000000 0.32579031915281 0.38221409923020 1.008 > 61 67 H 0.25000000000000 0.82579031915281 0.38221409923020 1.008 > 61 68 H 0.75000000000000 0.82579031915281 0.38221409923020 1.008 > 61 69 H 0.25000000000000 0.32579031915281 0.71554743256353 1.008 > 61 70 H 0.75000000000000 0.32579031915281 0.71554743256353 1.008 > 61 71 H 0.25000000000000 0.82579031915281 0.71554743256353 1.008 > 61 72 H 0.75000000000000 0.82579031915281 0.71554743256353 1.008 > 61 73 H 0.25000000000000 0.17420968084719 0.04888076589686 1.008 > 73 74 H 0.75000000000000 0.17420968084719 0.04888076589686 1.008 > 73 75 H 0.25000000000000 0.67420968084719 0.04888076589686 1.008 > 73 76 H 0.75000000000000 0.67420968084719 0.04888076589686 1.008 > 73 77 H 0.25000000000000 0.17420968084719 0.38221409923020 1.008 > 73 78 H 0.75000000000000 0.17420968084719 0.38221409923020 1.008 > 73 79 H 0.25000000000000 0.67420968084719 0.38221409923020 1.008 > 73 80 H 0.75000000000000 0.67420968084719 0.38221409923020 1.008 > 73 81 H 0.25000000000000 0.17420968084719 0.71554743256353 1.008 > 73 82 H 0.75000000000000 0.17420968084719 0.71554743256353 1.008 > 73 83 H 0.25000000000000 0.67420968084719 0.71554743256353 1.008 > 73 84 H 0.75000000000000 0.67420968084719 0.71554743256353 1.008 > 73 85 H 0.42420968084719 0.00000000000000 0.04888076589686 1.008 > 85 86 H 0.92420968084719 0.00000000000000 0.04888076589686 1.008 > 85 87 H 0.42420968084719 0.50000000000000 0.04888076589686 1.008 > 85 88 H 0.92420968084719 0.50000000000000 0.04888076589686 1.008 > 85 89 H 0.42420968084719 0.00000000000000 0.38221409923020 1.008 > 85 90 H 0.92420968084719 0.00000000000000 0.38221409923020 1.008 > 85 91 H 0.42420968084719 0.50000000000000 0.38221409923020 1.008 > 85 92 H 0.92420968084719 0.50000000000000 0.38221409923020 1.008 > 85 93 H 0.42420968084719 0.00000000000000 0.71554743256353 1.008 > 85 94 H 0.92420968084719 0.00000000000000 0.71554743256353 1.008 > 85 95 H 0.42420968084719 0.50000000000000 0.71554743256353 1.008 > 85 96 H 0.92420968084719 0.50000000000000 0.71554743256353 1.008 > 85 97 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 97 98 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 97 99 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 97 100 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 97 101 N 0.00000000000000 0.00000000000000 0.33333333333333 14.007 > 97 102 N 0.50000000000000 0.00000000000000 0.33333333333333 14.007 > 97 103 N 0.00000000000000 0.50000000000000 0.33333333333333 14.007 > 97 104 N 0.50000000000000 0.50000000000000 0.33333333333333 14.007 > 97 105 N 0.00000000000000 0.00000000000000 0.66666666666667 14.007 > 97 106 N 0.50000000000000 0.00000000000000 0.66666666666667 14.007 > 97 107 N 0.00000000000000 0.50000000000000 0.66666666666667 14.007 > 97 108 N 0.50000000000000 0.50000000000000 0.66666666666667 14.007 > 97 109 N 0.25000000000000 0.25000000000000 0.00000000000000 14.007 > 109 110 N 0.75000000000000 0.25000000000000 0.00000000000000 14.007 > 109 111 N 0.25000000000000 0.75000000000000 0.00000000000000 14.007 > 109 112 N 0.75000000000000 0.75000000000000 0.00000000000000 14.007 > 109 113 N 0.25000000000000 0.25000000000000 0.33333333333333 14.007 > 109 114 N 0.75000000000000 0.25000000000000 0.33333333333333 14.007 > 109 115 N 0.25000000000000 0.75000000000000 0.33333333333333 14.007 > 109 116 N 0.75000000000000 0.75000000000000 0.33333333333333 14.007 > 109 117 N 0.25000000000000 0.25000000000000 0.66666666666667 14.007 > 109 118 N 0.75000000000000 0.25000000000000 0.66666666666667 14.007 > 109 119 N 0.25000000000000 0.75000000000000 0.66666666666667 14.007 > 109 120 N 0.75000000000000 0.75000000000000 0.66666666666667 14.007 > 109 121 Br 0.00000000000000 0.25000000000000 0.18613671094328 79.904 > 121 122 Br 0.50000000000000 0.25000000000000 0.18613671094328 79.904 > 121 123 Br 0.00000000000000 0.75000000000000 0.18613671094328 79.904 > 121 124 Br 0.50000000000000 0.75000000000000 0.18613671094328 79.904 > 121 125 Br 0.00000000000000 0.25000000000000 0.51947004427661 79.904 > 121 126 Br 0.50000000000000 0.25000000000000 0.51947004427661 79.904 > 121 127 Br 0.00000000000000 0.75000000000000 0.51947004427661 79.904 > 121 128 Br 0.50000000000000 0.75000000000000 0.51947004427661 79.904 > 121 129 Br 0.00000000000000 0.25000000000000 0.85280337760995 79.904 > 121 130 Br 0.50000000000000 0.25000000000000 0.85280337760995 79.904 > 121 131 Br 0.00000000000000 0.75000000000000 0.85280337760995 79.904 > 121 132 Br 0.50000000000000 0.75000000000000 0.85280337760995 79.904 > 121 133 Br 0.25000000000000 0.00000000000000 0.14719662239005 79.904 > 133 134 Br 0.75000000000000 0.00000000000000 0.14719662239005 79.904 > 133 135 Br 0.25000000000000 0.50000000000000 0.14719662239005 79.904 > 133 136 Br 0.75000000000000 0.50000000000000 0.14719662239005 79.904 > 133 137 Br 0.25000000000000 0.00000000000000 0.48052995572339 79.904 > 133 138 Br 0.75000000000000 0.00000000000000 0.48052995572339 79.904 > 133 139 Br 0.25000000000000 0.50000000000000 0.48052995572339 79.904 > 133 140 Br 0.75000000000000 0.50000000000000 0.48052995572339 79.904 > 133 141 Br 0.25000000000000 0.00000000000000 0.81386328905672 79.904 > 133 142 Br 0.75000000000000 0.00000000000000 0.81386328905672 79.904 > 133 143 Br 0.25000000000000 0.50000000000000 0.81386328905672 79.904 > 133 144 Br 0.75000000000000 0.50000000000000 0.81386328905672 79.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1142269 0.0000000 0.0000000 0.0000000 3.1142269 0.0000000 0.0000000 0.0000000 2.9665783 -------------------------- Born effective charges -------------------------- 1 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 0.4951249 0.0000000 0.4045836 0.4988654 2 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 -0.4951249 0.0000000 -0.4045836 0.4988654 3 H 0.9778136 0.0000000 0.4951249 0.0000000 0.2241324 0.0000000 0.4045836 0.0000000 0.4988654 4 H 0.9778136 0.0000000 -0.4951249 0.0000000 0.2241324 0.0000000 -0.4045836 0.0000000 0.4988654 5 H 0.9778136 0.0000000 0.4951249 0.0000000 0.2241324 0.0000000 0.4045836 0.0000000 0.4988654 6 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 0.4951249 0.0000000 0.4045836 0.4988654 7 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 -0.4951249 0.0000000 -0.4045836 0.4988654 8 H 0.9778136 0.0000000 -0.4951249 0.0000000 0.2241324 0.0000000 -0.4045836 0.0000000 0.4988654 9 N -1.1189902 0.0000000 0.0000000 0.0000000 -1.1189902 0.0000000 0.0000000 0.0000000 -0.8959627 10 N -1.1189902 0.0000000 0.0000000 0.0000000 -1.1189902 0.0000000 0.0000000 0.0000000 -0.8959627 11 Br -1.2849017 0.0000000 0.0000000 0.0000000 -1.2849017 0.0000000 0.0000000 0.0000000 -1.0994987 12 Br -1.2849017 0.0000000 0.0000000 0.0000000 -1.2849017 0.0000000 0.0000000 0.0000000 -1.0994987 ---------------------------------------------------------------------------- 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:32:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:32:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.664957750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.664957750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.108406329999999 Atomic positions (fractional): 1 H 0.00000000000000 0.84841936169438 0.85335770230941 1.008 2 H 0.00000000000000 0.15158063830562 0.85335770230941 1.008 3 H 0.34841936169438 0.50000000000000 0.85335770230941 1.008 4 H 0.65158063830562 0.50000000000000 0.85335770230941 1.008 5 H 0.15158063830562 0.00000000000000 0.14664229769059 1.008 6 H 0.50000000000000 0.65158063830562 0.14664229769059 1.008 7 H 0.50000000000000 0.34841936169438 0.14664229769059 1.008 8 H 0.84841936169438 0.00000000000000 0.14664229769059 1.008 9 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 10 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 11 Br 0.00000000000000 0.50000000000000 0.55841013282984 79.904 12 Br 0.50000000000000 0.00000000000000 0.44158986717016 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.329915500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.329915500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325218989999998 Atomic positions (fractional): 1 H 0.00000000000000 0.42420968084719 0.28445256743647 1.008 > 1 2 H 0.50000000000000 0.42420968084719 0.28445256743647 1.008 > 1 3 H 0.00000000000000 0.92420968084719 0.28445256743647 1.008 > 1 4 H 0.50000000000000 0.92420968084719 0.28445256743647 1.008 > 1 5 H 0.00000000000000 0.42420968084719 0.61778590076980 1.008 > 1 6 H 0.50000000000000 0.42420968084719 0.61778590076980 1.008 > 1 7 H 0.00000000000000 0.92420968084719 0.61778590076980 1.008 > 1 8 H 0.50000000000000 0.92420968084719 0.61778590076980 1.008 > 1 9 H 0.00000000000000 0.42420968084719 0.95111923410314 1.008 > 1 10 H 0.50000000000000 0.42420968084719 0.95111923410314 1.008 > 1 11 H 0.00000000000000 0.92420968084719 0.95111923410314 1.008 > 1 12 H 0.50000000000000 0.92420968084719 0.95111923410314 1.008 > 1 13 H 0.00000000000000 0.07579031915281 0.28445256743647 1.008 > 13 14 H 0.50000000000000 0.07579031915281 0.28445256743647 1.008 > 13 15 H 0.00000000000000 0.57579031915281 0.28445256743647 1.008 > 13 16 H 0.50000000000000 0.57579031915281 0.28445256743647 1.008 > 13 17 H 0.00000000000000 0.07579031915281 0.61778590076980 1.008 > 13 18 H 0.50000000000000 0.07579031915281 0.61778590076980 1.008 > 13 19 H 0.00000000000000 0.57579031915281 0.61778590076980 1.008 > 13 20 H 0.50000000000000 0.57579031915281 0.61778590076980 1.008 > 13 21 H 0.00000000000000 0.07579031915281 0.95111923410314 1.008 > 13 22 H 0.50000000000000 0.07579031915281 0.95111923410314 1.008 > 13 23 H 0.00000000000000 0.57579031915281 0.95111923410314 1.008 > 13 24 H 0.50000000000000 0.57579031915281 0.95111923410314 1.008 > 13 25 H 0.17420968084719 0.25000000000000 0.28445256743647 1.008 > 25 26 H 0.67420968084719 0.25000000000000 0.28445256743647 1.008 > 25 27 H 0.17420968084719 0.75000000000000 0.28445256743647 1.008 > 25 28 H 0.67420968084719 0.75000000000000 0.28445256743647 1.008 > 25 29 H 0.17420968084719 0.25000000000000 0.61778590076980 1.008 > 25 30 H 0.67420968084719 0.25000000000000 0.61778590076980 1.008 > 25 31 H 0.17420968084719 0.75000000000000 0.61778590076980 1.008 > 25 32 H 0.67420968084719 0.75000000000000 0.61778590076980 1.008 > 25 33 H 0.17420968084719 0.25000000000000 0.95111923410314 1.008 > 25 34 H 0.67420968084719 0.25000000000000 0.95111923410314 1.008 > 25 35 H 0.17420968084719 0.75000000000000 0.95111923410314 1.008 > 25 36 H 0.67420968084719 0.75000000000000 0.95111923410314 1.008 > 25 37 H 0.32579031915281 0.25000000000000 0.28445256743647 1.008 > 37 38 H 0.82579031915281 0.25000000000000 0.28445256743647 1.008 > 37 39 H 0.32579031915281 0.75000000000000 0.28445256743647 1.008 > 37 40 H 0.82579031915281 0.75000000000000 0.28445256743647 1.008 > 37 41 H 0.32579031915281 0.25000000000000 0.61778590076980 1.008 > 37 42 H 0.82579031915281 0.25000000000000 0.61778590076980 1.008 > 37 43 H 0.32579031915281 0.75000000000000 0.61778590076980 1.008 > 37 44 H 0.82579031915281 0.75000000000000 0.61778590076980 1.008 > 37 45 H 0.32579031915281 0.25000000000000 0.95111923410314 1.008 > 37 46 H 0.82579031915281 0.25000000000000 0.95111923410314 1.008 > 37 47 H 0.32579031915281 0.75000000000000 0.95111923410314 1.008 > 37 48 H 0.82579031915281 0.75000000000000 0.95111923410314 1.008 > 37 49 H 0.07579031915281 0.00000000000000 0.04888076589686 1.008 > 49 50 H 0.57579031915281 0.00000000000000 0.04888076589686 1.008 > 49 51 H 0.07579031915281 0.50000000000000 0.04888076589686 1.008 > 49 52 H 0.57579031915281 0.50000000000000 0.04888076589686 1.008 > 49 53 H 0.07579031915281 0.00000000000000 0.38221409923020 1.008 > 49 54 H 0.57579031915281 0.00000000000000 0.38221409923020 1.008 > 49 55 H 0.07579031915281 0.50000000000000 0.38221409923020 1.008 > 49 56 H 0.57579031915281 0.50000000000000 0.38221409923020 1.008 > 49 57 H 0.07579031915281 0.00000000000000 0.71554743256353 1.008 > 49 58 H 0.57579031915281 0.00000000000000 0.71554743256353 1.008 > 49 59 H 0.07579031915281 0.50000000000000 0.71554743256353 1.008 > 49 60 H 0.57579031915281 0.50000000000000 0.71554743256353 1.008 > 49 61 H 0.25000000000000 0.32579031915281 0.04888076589686 1.008 > 61 62 H 0.75000000000000 0.32579031915281 0.04888076589686 1.008 > 61 63 H 0.25000000000000 0.82579031915281 0.04888076589686 1.008 > 61 64 H 0.75000000000000 0.82579031915281 0.04888076589686 1.008 > 61 65 H 0.25000000000000 0.32579031915281 0.38221409923020 1.008 > 61 66 H 0.75000000000000 0.32579031915281 0.38221409923020 1.008 > 61 67 H 0.25000000000000 0.82579031915281 0.38221409923020 1.008 > 61 68 H 0.75000000000000 0.82579031915281 0.38221409923020 1.008 > 61 69 H 0.25000000000000 0.32579031915281 0.71554743256353 1.008 > 61 70 H 0.75000000000000 0.32579031915281 0.71554743256353 1.008 > 61 71 H 0.25000000000000 0.82579031915281 0.71554743256353 1.008 > 61 72 H 0.75000000000000 0.82579031915281 0.71554743256353 1.008 > 61 73 H 0.25000000000000 0.17420968084719 0.04888076589686 1.008 > 73 74 H 0.75000000000000 0.17420968084719 0.04888076589686 1.008 > 73 75 H 0.25000000000000 0.67420968084719 0.04888076589686 1.008 > 73 76 H 0.75000000000000 0.67420968084719 0.04888076589686 1.008 > 73 77 H 0.25000000000000 0.17420968084719 0.38221409923020 1.008 > 73 78 H 0.75000000000000 0.17420968084719 0.38221409923020 1.008 > 73 79 H 0.25000000000000 0.67420968084719 0.38221409923020 1.008 > 73 80 H 0.75000000000000 0.67420968084719 0.38221409923020 1.008 > 73 81 H 0.25000000000000 0.17420968084719 0.71554743256353 1.008 > 73 82 H 0.75000000000000 0.17420968084719 0.71554743256353 1.008 > 73 83 H 0.25000000000000 0.67420968084719 0.71554743256353 1.008 > 73 84 H 0.75000000000000 0.67420968084719 0.71554743256353 1.008 > 73 85 H 0.42420968084719 0.00000000000000 0.04888076589686 1.008 > 85 86 H 0.92420968084719 0.00000000000000 0.04888076589686 1.008 > 85 87 H 0.42420968084719 0.50000000000000 0.04888076589686 1.008 > 85 88 H 0.92420968084719 0.50000000000000 0.04888076589686 1.008 > 85 89 H 0.42420968084719 0.00000000000000 0.38221409923020 1.008 > 85 90 H 0.92420968084719 0.00000000000000 0.38221409923020 1.008 > 85 91 H 0.42420968084719 0.50000000000000 0.38221409923020 1.008 > 85 92 H 0.92420968084719 0.50000000000000 0.38221409923020 1.008 > 85 93 H 0.42420968084719 0.00000000000000 0.71554743256353 1.008 > 85 94 H 0.92420968084719 0.00000000000000 0.71554743256353 1.008 > 85 95 H 0.42420968084719 0.50000000000000 0.71554743256353 1.008 > 85 96 H 0.92420968084719 0.50000000000000 0.71554743256353 1.008 > 85 97 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 97 98 N 0.50000000000000 0.00000000000000 0.00000000000000 14.007 > 97 99 N 0.00000000000000 0.50000000000000 0.00000000000000 14.007 > 97 100 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 97 101 N 0.00000000000000 0.00000000000000 0.33333333333333 14.007 > 97 102 N 0.50000000000000 0.00000000000000 0.33333333333333 14.007 > 97 103 N 0.00000000000000 0.50000000000000 0.33333333333333 14.007 > 97 104 N 0.50000000000000 0.50000000000000 0.33333333333333 14.007 > 97 105 N 0.00000000000000 0.00000000000000 0.66666666666667 14.007 > 97 106 N 0.50000000000000 0.00000000000000 0.66666666666667 14.007 > 97 107 N 0.00000000000000 0.50000000000000 0.66666666666667 14.007 > 97 108 N 0.50000000000000 0.50000000000000 0.66666666666667 14.007 > 97 109 N 0.25000000000000 0.25000000000000 0.00000000000000 14.007 > 109 110 N 0.75000000000000 0.25000000000000 0.00000000000000 14.007 > 109 111 N 0.25000000000000 0.75000000000000 0.00000000000000 14.007 > 109 112 N 0.75000000000000 0.75000000000000 0.00000000000000 14.007 > 109 113 N 0.25000000000000 0.25000000000000 0.33333333333333 14.007 > 109 114 N 0.75000000000000 0.25000000000000 0.33333333333333 14.007 > 109 115 N 0.25000000000000 0.75000000000000 0.33333333333333 14.007 > 109 116 N 0.75000000000000 0.75000000000000 0.33333333333333 14.007 > 109 117 N 0.25000000000000 0.25000000000000 0.66666666666667 14.007 > 109 118 N 0.75000000000000 0.25000000000000 0.66666666666667 14.007 > 109 119 N 0.25000000000000 0.75000000000000 0.66666666666667 14.007 > 109 120 N 0.75000000000000 0.75000000000000 0.66666666666667 14.007 > 109 121 Br 0.00000000000000 0.25000000000000 0.18613671094328 79.904 > 121 122 Br 0.50000000000000 0.25000000000000 0.18613671094328 79.904 > 121 123 Br 0.00000000000000 0.75000000000000 0.18613671094328 79.904 > 121 124 Br 0.50000000000000 0.75000000000000 0.18613671094328 79.904 > 121 125 Br 0.00000000000000 0.25000000000000 0.51947004427661 79.904 > 121 126 Br 0.50000000000000 0.25000000000000 0.51947004427661 79.904 > 121 127 Br 0.00000000000000 0.75000000000000 0.51947004427661 79.904 > 121 128 Br 0.50000000000000 0.75000000000000 0.51947004427661 79.904 > 121 129 Br 0.00000000000000 0.25000000000000 0.85280337760995 79.904 > 121 130 Br 0.50000000000000 0.25000000000000 0.85280337760995 79.904 > 121 131 Br 0.00000000000000 0.75000000000000 0.85280337760995 79.904 > 121 132 Br 0.50000000000000 0.75000000000000 0.85280337760995 79.904 > 121 133 Br 0.25000000000000 0.00000000000000 0.14719662239005 79.904 > 133 134 Br 0.75000000000000 0.00000000000000 0.14719662239005 79.904 > 133 135 Br 0.25000000000000 0.50000000000000 0.14719662239005 79.904 > 133 136 Br 0.75000000000000 0.50000000000000 0.14719662239005 79.904 > 133 137 Br 0.25000000000000 0.00000000000000 0.48052995572339 79.904 > 133 138 Br 0.75000000000000 0.00000000000000 0.48052995572339 79.904 > 133 139 Br 0.25000000000000 0.50000000000000 0.48052995572339 79.904 > 133 140 Br 0.75000000000000 0.50000000000000 0.48052995572339 79.904 > 133 141 Br 0.25000000000000 0.00000000000000 0.81386328905672 79.904 > 133 142 Br 0.75000000000000 0.00000000000000 0.81386328905672 79.904 > 133 143 Br 0.25000000000000 0.50000000000000 0.81386328905672 79.904 > 133 144 Br 0.75000000000000 0.50000000000000 0.81386328905672 79.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1142269 0.0000000 0.0000000 0.0000000 3.1142269 0.0000000 0.0000000 0.0000000 2.9665783 -------------------------- Born effective charges -------------------------- 1 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 0.4951249 0.0000000 0.4045836 0.4988654 2 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 -0.4951249 0.0000000 -0.4045836 0.4988654 3 H 0.9778136 0.0000000 0.4951249 0.0000000 0.2241324 0.0000000 0.4045836 0.0000000 0.4988654 4 H 0.9778136 0.0000000 -0.4951249 0.0000000 0.2241324 0.0000000 -0.4045836 0.0000000 0.4988654 5 H 0.9778136 0.0000000 0.4951249 0.0000000 0.2241324 0.0000000 0.4045836 0.0000000 0.4988654 6 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 0.4951249 0.0000000 0.4045836 0.4988654 7 H 0.2241324 0.0000000 0.0000000 0.0000000 0.9778136 -0.4951249 0.0000000 -0.4045836 0.4988654 8 H 0.9778136 0.0000000 -0.4951249 0.0000000 0.2241324 0.0000000 -0.4045836 0.0000000 0.4988654 9 N -1.1189902 0.0000000 0.0000000 0.0000000 -1.1189902 0.0000000 0.0000000 0.0000000 -0.8959627 10 N -1.1189902 0.0000000 0.0000000 0.0000000 -1.1189902 0.0000000 0.0000000 0.0000000 -0.8959627 11 Br -1.2849017 0.0000000 0.0000000 0.0000000 -1.2849017 0.0000000 0.0000000 0.0000000 -1.0994987 12 Br -1.2849017 0.0000000 0.0000000 0.0000000 -1.2849017 0.0000000 0.0000000 0.0000000 -1.0994987 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 12 ] 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: 0.82, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 -0.000) 0.000 2.121 ( 0.000 0.000 -0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 -0.000 0.000) 0.000 5.083 ( -0.000 0.000 0.000) 0.000 5.083 ( -0.000 0.000 0.000) 0.000 5.229 ( 0.000 -0.000 0.000) 0.000 5.705 ( -0.000 0.000 0.000) 0.000 5.705 ( -0.000 0.000 0.000) 0.000 11.920 ( 0.000 -0.000 0.000) 0.000 11.920 ( -0.000 0.000 0.000) 0.000 11.978 ( 0.000 0.000 0.000) 0.000 12.303 ( -0.000 0.000 -0.000) 0.000 12.303 ( 0.000 0.000 0.000) 0.000 13.057 ( 0.000 0.000 0.000) 0.000 40.998 ( -0.000 0.000 -0.000) 0.000 41.505 ( 0.000 0.000 -0.000) 0.000 41.505 ( 0.000 -0.000 0.000) 0.000 41.700 ( 0.000 0.000 -0.000) 0.000 41.700 ( 0.000 0.000 0.000) 0.000 42.139 ( 0.000 0.000 -0.000) 0.000 48.232 ( 0.000 0.000 0.000) 0.000 48.898 ( -0.000 0.000 0.000) 0.000 49.400 ( 0.000 0.000 0.000) 0.000 49.737 ( 0.000 0.000 -0.000) 0.000 90.053 ( -0.000 -0.000 0.000) 0.000 90.525 ( 0.000 -0.000 0.000) 0.000 90.580 ( 0.000 0.000 0.000) 0.000 90.580 ( -0.000 0.000 0.000) 0.000 90.590 ( 0.000 0.000 0.000) 0.000 90.590 ( 0.000 0.000 0.000) 0.000 90.631 ( 0.000 0.000 0.000) 0.000 92.627 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 16.647 0.000 0.000) 16.647 0.420 ( 21.016 0.000 0.000) 21.016 0.571 ( 27.348 0.000 0.000) 27.348 2.097 ( -2.480 0.000 0.000) 2.480 2.225 ( 9.771 0.000 0.000) 9.771 2.341 ( 0.428 0.000 0.000) 0.428 4.387 ( 1.768 0.000 0.000) 1.768 5.101 ( 1.795 0.000 0.000) 1.795 5.185 ( -4.255 0.000 0.000) 4.255 5.686 ( -1.895 0.000 0.000) 1.895 5.737 ( 3.112 0.000 0.000) 3.112 7.058 ( -4.708 0.000 0.000) 4.708 11.921 ( 0.086 0.000 0.000) 0.086 11.958 ( 3.733 0.000 0.000) 3.733 11.966 ( -1.037 0.000 0.000) 1.037 12.327 ( 1.375 0.000 0.000) 1.375 12.341 ( 3.654 0.000 0.000) 3.654 13.040 ( -1.718 0.000 0.000) 1.718 41.012 ( 1.460 0.000 0.000) 1.460 41.516 ( 1.086 0.000 0.000) 1.086 41.680 ( -2.031 0.000 0.000) 2.031 41.700 ( 0.064 0.000 0.000) 0.064 41.766 ( 0.764 0.000 0.000) 0.764 42.117 ( -2.091 0.000 0.000) 2.091 48.265 ( 3.374 0.000 0.000) 3.374 48.896 ( -0.069 0.000 0.000) 0.069 49.370 ( -2.942 0.000 0.000) 2.942 49.682 ( -5.612 0.000 0.000) 5.612 90.073 ( 1.970 0.000 0.000) 1.970 90.516 ( -0.923 0.000 0.000) 0.923 90.579 ( -0.034 0.000 0.000) 0.034 90.589 ( -0.055 0.000 0.000) 0.055 90.590 ( 0.978 0.000 0.000) 0.978 90.630 ( 0.004 0.000 0.000) 0.004 92.649 ( 2.304 0.000 0.000) 2.304 93.361 ( -1.654 0.000 0.000) 1.654 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 15.340 0.000 0.000) 15.340 0.817 ( 19.314 0.000 0.000) 19.314 1.035 ( 18.908 0.000 0.000) 18.908 2.023 ( -5.060 0.000 0.000) 5.060 2.371 ( 3.050 0.000 0.000) 3.050 2.455 ( 12.263 0.000 0.000) 12.263 4.440 ( 3.709 0.000 0.000) 3.709 5.076 ( -6.493 0.000 0.000) 6.493 5.153 ( 3.450 0.000 0.000) 3.450 5.632 ( -3.584 0.000 0.000) 3.584 5.825 ( 5.889 0.000 0.000) 5.889 6.923 ( -9.010 0.000 0.000) 9.010 11.923 ( 0.098 0.000 0.000) 0.098 11.945 ( -0.966 0.000 0.000) 0.966 12.058 ( 6.120 0.000 0.000) 6.120 12.359 ( 1.659 0.000 0.000) 1.659 12.436 ( 5.706 0.000 0.000) 5.706 12.990 ( -3.330 0.000 0.000) 3.330 41.057 ( 3.126 0.000 0.000) 3.126 41.546 ( 1.921 0.000 0.000) 1.921 41.618 ( -4.258 0.000 0.000) 4.258 41.700 ( -0.161 0.000 0.000) 0.161 41.788 ( 1.514 0.000 0.000) 1.514 42.063 ( -3.271 0.000 0.000) 3.271 48.365 ( 6.818 0.000 0.000) 6.818 48.899 ( 0.467 0.000 0.000) 0.467 49.290 ( -5.115 0.000 0.000) 5.115 49.524 ( -10.245 0.000 0.000) 10.245 90.128 ( 3.464 0.000 0.000) 3.464 90.487 ( -2.073 0.000 0.000) 2.073 90.579 ( -0.026 0.000 0.000) 0.026 90.588 ( -0.107 0.000 0.000) 0.107 90.613 ( 1.269 0.000 0.000) 1.269 90.633 ( 0.261 0.000 0.000) 0.261 92.717 ( 4.631 0.000 0.000) 4.631 93.311 ( -3.449 0.000 0.000) 3.449 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 13.115 0.000 0.000) 13.115 1.172 ( 16.803 0.000 0.000) 16.803 1.282 ( 6.118 0.000 0.000) 6.118 1.897 ( -7.820 0.000 0.000) 7.820 2.475 ( 7.440 0.000 0.000) 7.440 2.655 ( 7.226 0.000 0.000) 7.226 4.532 ( 5.567 0.000 0.000) 5.567 4.939 ( -7.271 0.000 0.000) 7.271 5.234 ( 4.761 0.000 0.000) 4.761 5.549 ( -4.861 0.000 0.000) 4.861 5.973 ( 9.330 0.000 0.000) 9.330 6.711 ( -12.306 0.000 0.000) 12.306 11.924 ( 0.033 0.000 0.000) 0.033 11.931 ( -0.481 0.000 0.000) 0.481 12.184 ( 6.428 0.000 0.000) 6.428 12.382 ( 0.369 0.000 0.000) 0.369 12.557 ( 6.503 0.000 0.000) 6.503 12.911 ( -4.732 0.000 0.000) 4.732 41.136 ( 4.930 0.000 0.000) 4.930 41.515 ( -6.217 0.000 0.000) 6.217 41.589 ( 2.300 0.000 0.000) 2.300 41.692 ( -0.755 0.000 0.000) 0.755 41.824 ( 2.197 0.000 0.000) 2.197 41.996 ( -3.432 0.000 0.000) 3.432 48.532 ( 10.128 0.000 0.000) 10.128 48.920 ( 1.842 0.000 0.000) 1.842 49.178 ( -5.966 0.000 0.000) 5.966 49.291 ( -13.139 0.000 0.000) 13.139 90.204 ( 4.213 0.000 0.000) 4.213 90.436 ( -3.085 0.000 0.000) 3.085 90.579 ( 0.031 0.000 0.000) 0.031 90.585 ( -0.144 0.000 0.000) 0.144 90.635 ( 0.862 0.000 0.000) 0.862 90.639 ( 0.388 0.000 0.000) 0.388 92.828 ( 6.520 0.000 0.000) 6.520 93.225 ( -5.293 0.000 0.000) 5.293 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 9.705 0.000 0.000) 9.705 1.294 ( -4.022 0.000 0.000) 4.022 1.473 ( 13.849 0.000 0.000) 13.849 1.715 ( -10.780 0.000 0.000) 10.780 2.630 ( 7.196 0.000 0.000) 7.196 2.717 ( -0.989 0.000 0.000) 0.989 4.655 ( 6.846 0.000 0.000) 6.846 4.795 ( -7.352 0.000 0.000) 7.352 5.336 ( 5.506 0.000 0.000) 5.506 5.445 ( -5.541 0.000 0.000) 5.541 6.190 ( 12.573 0.000 0.000) 12.573 6.452 ( -13.735 0.000 0.000) 13.735 11.925 ( -0.010 0.000 0.000) 0.010 11.925 ( -0.113 0.000 0.000) 0.113 12.297 ( 4.801 0.000 0.000) 4.801 12.366 ( -2.128 0.000 0.000) 2.128 12.685 ( 6.463 0.000 0.000) 6.463 12.807 ( -5.818 0.000 0.000) 5.818 41.248 ( 6.444 0.000 0.000) 6.444 41.382 ( -7.027 0.000 0.000) 7.027 41.633 ( 2.137 0.000 0.000) 2.137 41.669 ( -1.527 0.000 0.000) 1.527 41.873 ( 2.743 0.000 0.000) 2.743 41.931 ( -3.150 0.000 0.000) 3.150 48.758 ( 12.739 0.000 0.000) 12.739 48.975 ( 3.730 0.000 0.000) 3.730 49.022 ( -13.928 0.000 0.000) 13.928 49.065 ( -5.368 0.000 0.000) 5.368 90.288 ( 4.253 0.000 0.000) 4.253 90.368 ( -3.816 0.000 0.000) 3.816 90.580 ( 0.101 0.000 0.000) 0.101 90.582 ( -0.145 0.000 0.000) 0.145 90.646 ( 0.227 0.000 0.000) 0.227 90.646 ( 0.227 0.000 0.000) 0.227 92.966 ( 7.305 0.000 0.000) 7.305 93.106 ( -6.773 0.000 0.000) 6.773 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 9.214 9.214 0.000) 13.030 0.464 ( 11.350 11.350 0.000) 16.052 0.952 ( 21.764 21.764 0.000) 30.779 2.153 ( 0.972 0.972 0.000) 1.375 2.244 ( 5.945 5.945 0.000) 8.408 2.349 ( 0.983 0.983 0.000) 1.390 4.386 ( 0.872 0.872 0.000) 1.233 4.943 ( -6.503 -6.503 0.000) 9.197 5.143 ( -4.016 -4.016 0.000) 5.679 5.646 ( -3.274 -3.274 0.000) 4.630 5.794 ( 4.843 4.843 0.000) 6.849 7.143 ( 1.678 1.678 0.000) 2.372 11.940 ( 0.823 0.823 0.000) 1.165 11.951 ( -1.272 -1.272 0.000) 1.799 11.978 ( 2.957 2.957 0.000) 4.182 12.321 ( 0.986 0.986 0.000) 1.394 12.405 ( 4.368 4.368 0.000) 6.177 13.025 ( -1.547 -1.547 0.000) 2.188 41.023 ( 1.141 1.141 0.000) 1.614 41.481 ( -1.155 -1.155 0.000) 1.634 41.654 ( -2.225 -2.225 0.000) 3.147 41.701 ( -0.530 -0.530 0.000) 0.750 41.815 ( 2.851 2.851 0.000) 4.032 42.105 ( -1.154 -1.154 0.000) 1.632 48.293 ( 2.898 2.898 0.000) 4.098 48.896 ( 0.054 0.054 0.000) 0.077 49.339 ( -3.110 -3.110 0.000) 4.399 49.632 ( -5.044 -5.044 0.000) 7.134 90.093 ( 1.956 1.956 0.000) 2.766 90.431 ( -3.025 -3.025 0.000) 4.278 90.510 ( -0.728 -0.728 0.000) 1.030 90.578 ( -0.106 -0.106 0.000) 0.149 90.601 ( 1.012 1.012 0.000) 1.431 90.781 ( 2.679 2.679 0.000) 3.788 92.673 ( 2.444 2.444 0.000) 3.456 93.356 ( -0.947 -0.947 0.000) 1.340 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 20.922 -5.845 0.000) 21.723 0.713 ( 13.197 6.305 0.000) 14.626 1.317 ( 14.393 17.154 0.000) 22.392 2.091 ( -5.443 5.299 0.000) 7.596 2.396 ( 4.341 2.929 0.000) 5.237 2.453 ( 12.223 0.818 0.000) 12.251 4.433 ( 3.700 -0.469 0.000) 3.730 4.905 ( 1.528 -17.478 0.000) 17.545 5.040 ( -6.083 -3.423 0.000) 6.980 5.561 ( -5.445 -5.810 0.000) 7.963 5.920 ( 8.135 8.187 0.000) 11.541 7.085 ( -6.687 10.616 0.000) 12.546 11.927 ( -1.020 -1.542 0.000) 1.849 11.944 ( -0.114 1.674 0.000) 1.678 12.074 ( 6.200 1.937 0.000) 6.496 12.355 ( 2.115 0.364 0.000) 2.146 12.501 ( 5.270 5.343 0.000) 7.504 12.980 ( -2.998 -1.045 0.000) 3.175 41.059 ( 2.611 0.291 0.000) 2.627 41.481 ( 0.857 -4.174 0.000) 4.261 41.594 ( -3.976 -2.203 0.000) 4.545 41.675 ( -1.993 -2.775 0.000) 3.417 41.866 ( 2.586 5.682 0.000) 6.243 42.078 ( -1.423 1.518 0.000) 2.081 48.380 ( 5.898 1.509 0.000) 6.088 48.903 ( 0.719 0.419 0.000) 0.833 49.252 ( -5.692 -3.783 0.000) 6.835 49.491 ( -9.007 -3.298 0.000) 9.591 90.146 ( 3.398 1.879 0.000) 3.882 90.435 ( 2.165 -5.111 0.000) 5.550 90.488 ( -1.465 -0.547 0.000) 1.564 90.576 ( -0.004 -0.321 0.000) 0.321 90.624 ( 1.157 1.093 0.000) 1.592 90.774 ( -2.292 4.707 0.000) 5.235 92.745 ( 4.842 2.796 0.000) 5.591 93.319 ( -2.839 0.486 0.000) 2.880 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 11.807 3.358 0.000) 12.275 1.014 ( 16.586 -6.250 0.000) 17.724 1.501 ( 4.991 12.149 0.000) 13.134 1.955 ( -8.294 4.684 0.000) 9.525 2.525 ( 8.209 5.288 0.000) 9.765 2.660 ( 7.911 1.176 0.000) 7.998 4.524 ( 5.478 -0.668 0.000) 5.519 4.913 ( -6.757 -2.572 0.000) 7.230 4.978 ( 5.579 -20.159 0.000) 20.917 5.433 ( -7.503 -9.291 0.000) 11.942 6.115 ( 11.645 11.865 0.000) 16.625 6.903 ( -11.426 14.568 0.000) 18.514 11.915 ( -0.198 -1.345 0.000) 1.360 11.938 ( -0.433 1.175 0.000) 1.252 12.203 ( 6.597 2.016 0.000) 6.898 12.390 ( 1.045 0.799 0.000) 1.316 12.606 ( 5.420 4.581 0.000) 7.096 12.908 ( -4.226 -0.216 0.000) 4.232 41.128 ( 4.410 -0.778 0.000) 4.478 41.494 ( -6.178 -1.978 0.000) 6.487 41.507 ( 1.678 -5.730 0.000) 5.970 41.631 ( -2.303 -5.411 0.000) 5.881 41.919 ( 2.762 7.161 0.000) 7.675 42.050 ( -1.487 4.672 0.000) 4.903 48.524 ( 8.796 -0.671 0.000) 8.822 48.931 ( 2.272 1.022 0.000) 2.492 49.119 ( -7.943 -5.387 0.000) 9.597 49.296 ( -10.282 -0.135 0.000) 10.283 90.221 ( 4.053 1.657 0.000) 4.379 90.438 ( -2.549 0.222 0.000) 2.558 90.502 ( 3.317 -3.470 0.000) 4.800 90.581 ( 0.466 -0.183 0.000) 0.501 90.639 ( 0.294 0.728 0.000) 0.785 90.717 ( -3.125 2.997 0.000) 4.329 92.859 ( 6.655 3.139 0.000) 7.359 93.244 ( -4.763 1.751 0.000) 5.074 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 7.960 0.922 0.000) 8.014 1.227 ( 3.269 -3.453 0.000) 4.755 1.590 ( 6.756 7.888 0.000) 10.386 1.771 ( -10.171 4.559 0.000) 11.146 2.678 ( 6.345 5.090 0.000) 8.134 2.742 ( 0.277 2.980 0.000) 2.993 4.644 ( 6.643 -1.022 0.000) 6.721 4.778 ( -6.946 -1.657 0.000) 7.140 5.112 ( 7.802 -18.032 0.000) 19.647 5.274 ( -8.461 -13.759 0.000) 16.152 6.370 ( 14.072 14.718 0.000) 20.363 6.650 ( -14.018 15.746 0.000) 21.082 11.917 ( 0.409 -0.656 0.000) 0.773 11.928 ( -0.588 0.288 0.000) 0.655 12.318 ( 4.831 2.079 0.000) 5.260 12.384 ( -1.780 1.668 0.000) 2.439 12.713 ( 5.415 2.736 0.000) 6.067 12.817 ( -5.071 1.012 0.000) 5.171 41.231 ( 6.119 -1.662 0.000) 6.340 41.362 ( -6.967 -2.036 0.000) 7.259 41.544 ( 2.051 -6.495 0.000) 6.811 41.586 ( -2.211 -6.511 0.000) 6.876 41.972 ( 2.561 7.598 0.000) 8.018 42.017 ( -1.986 6.826 0.000) 7.109 48.719 ( 10.868 -3.441 0.000) 11.399 48.936 ( -10.639 -6.001 0.000) 12.215 48.997 ( 4.584 1.860 0.000) 4.947 49.115 ( -7.649 2.381 0.000) 8.011 90.301 ( 4.033 1.267 0.000) 4.228 90.376 ( -3.588 0.822 0.000) 3.681 90.565 ( 2.672 -0.588 0.000) 2.736 90.591 ( 0.195 1.028 0.000) 1.047 90.637 ( -0.044 -0.782 0.000) 0.783 90.661 ( -2.344 0.418 0.000) 2.381 92.998 ( 7.224 3.171 0.000) 7.889 93.134 ( -6.432 2.701 0.000) 6.976 ======================= Grid point 20 (10/105) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 11.860 11.860 0.000) 16.772 0.871 ( 9.115 9.115 0.000) 12.890 1.583 ( 8.997 8.997 0.000) 12.724 2.128 ( -2.882 -2.882 0.000) 4.076 2.502 ( 7.977 7.977 0.000) 11.282 2.548 ( 8.982 8.982 0.000) 12.702 4.442 ( 2.005 2.005 0.000) 2.836 4.659 ( -6.640 -6.640 0.000) 9.390 4.953 ( -5.186 -5.186 0.000) 7.334 5.423 ( -8.261 -8.261 0.000) 11.683 6.118 ( 11.810 11.810 0.000) 16.702 7.205 ( 1.093 1.093 0.000) 1.545 11.899 ( -1.035 -1.035 0.000) 1.464 11.966 ( 0.290 0.290 0.000) 0.410 12.146 ( 5.350 5.350 0.000) 7.566 12.378 ( 1.707 1.707 0.000) 2.414 12.613 ( 5.663 5.663 0.000) 8.009 12.950 ( -2.014 -2.014 0.000) 2.848 41.072 ( 1.142 1.142 0.000) 1.615 41.424 ( -1.619 -1.619 0.000) 2.289 41.541 ( -3.271 -3.271 0.000) 4.626 41.592 ( -5.277 -5.277 0.000) 7.463 41.971 ( 4.899 4.899 0.000) 6.928 42.116 ( 2.069 2.069 0.000) 2.926 48.426 ( 3.325 3.325 0.000) 4.703 48.919 ( 1.345 1.345 0.000) 1.902 49.145 ( -6.957 -6.957 0.000) 9.839 49.400 ( -5.781 -5.781 0.000) 8.176 90.197 ( 3.182 3.182 0.000) 4.500 90.408 ( 1.901 1.901 0.000) 2.689 90.474 ( -0.974 -0.974 0.000) 1.377 90.566 ( -0.566 -0.566 0.000) 0.800 90.651 ( 1.428 1.428 0.000) 2.020 90.794 ( -1.996 -1.996 0.000) 2.823 92.825 ( 5.326 5.326 0.000) 7.532 93.318 ( -0.795 -0.795 0.000) 1.124 ======================= Grid point 21 (11/105) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 14.284 3.538 0.000) 14.716 1.051 ( 8.806 5.405 0.000) 10.333 1.676 ( 1.547 5.227 0.000) 5.451 2.009 ( -8.251 -0.635 0.000) 8.275 2.686 ( 9.603 10.757 0.000) 14.420 2.738 ( 8.747 7.148 0.000) 11.296 4.515 ( 4.944 -0.089 0.000) 4.945 4.632 ( 3.426 -12.714 0.000) 13.168 4.846 ( -5.599 -4.015 0.000) 6.889 5.235 ( -10.958 -10.678 0.000) 15.301 6.378 ( 14.385 14.294 0.000) 20.279 7.140 ( -7.173 8.151 0.000) 10.857 11.891 ( 0.250 -0.817 0.000) 0.854 11.958 ( -0.961 0.543 0.000) 1.104 12.265 ( 6.230 4.193 0.000) 7.510 12.411 ( 1.440 1.346 0.000) 1.972 12.712 ( 4.312 5.625 0.000) 7.088 12.902 ( -2.733 -0.385 0.000) 2.760 41.109 ( 2.830 -0.895 0.000) 2.968 41.412 ( 0.249 -3.636 0.000) 3.645 41.442 ( -6.844 -3.438 0.000) 7.659 41.508 ( -2.906 -6.457 0.000) 7.081 42.058 ( 3.924 6.652 0.000) 7.723 42.150 ( 1.135 4.956 0.000) 5.085 48.513 ( 5.512 -0.295 0.000) 5.519 48.960 ( 2.914 1.938 0.000) 3.499 48.987 ( -8.871 -7.666 0.000) 11.724 49.274 ( -6.751 -2.073 0.000) 7.062 90.265 ( 3.603 2.752 0.000) 4.534 90.444 ( -1.854 0.235 0.000) 1.869 90.483 ( 4.838 1.508 0.000) 5.067 90.562 ( 0.290 -1.552 0.000) 1.579 90.669 ( 0.115 1.994 0.000) 1.997 90.725 ( -4.367 -1.984 0.000) 4.797 92.947 ( 6.849 5.648 0.000) 8.877 93.282 ( -2.928 1.777 0.000) 3.425 ======================= Grid point 22 (12/105) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 5.037 2.397 0.000) 5.578 1.200 ( 5.596 0.640 0.000) 5.633 1.706 ( 3.361 3.268 0.000) 4.688 1.834 ( -8.785 0.763 0.000) 8.818 2.833 ( 4.649 10.453 0.000) 11.440 2.854 ( 2.614 8.478 0.000) 8.872 4.621 ( 5.749 -1.104 0.000) 5.854 4.735 ( -5.756 -2.581 0.000) 6.308 4.774 ( 10.229 -14.630 0.000) 17.851 5.002 ( -12.348 -13.029 0.000) 17.950 6.669 ( 14.903 14.648 0.000) 20.896 6.943 ( -12.487 12.627 0.000) 17.758 11.906 ( 1.195 -0.358 0.000) 1.247 11.933 ( -1.434 0.188 0.000) 1.446 12.371 ( 4.184 3.039 0.000) 5.171 12.421 ( -0.838 1.825 0.000) 2.008 12.785 ( 3.235 4.263 0.000) 5.352 12.845 ( -3.018 1.870 0.000) 3.550 41.186 ( 5.016 -2.816 0.000) 5.752 41.304 ( -6.793 -3.923 0.000) 7.844 41.428 ( 1.298 -4.881 0.000) 5.051 41.461 ( -1.994 -5.651 0.000) 5.993 42.123 ( 2.547 7.290 0.000) 7.722 42.155 ( -0.682 6.724 0.000) 6.759 48.643 ( 7.681 -3.990 0.000) 8.656 48.809 ( -9.051 -6.699 0.000) 11.260 49.035 ( 4.771 1.898 0.000) 5.134 49.145 ( -6.264 0.648 0.000) 6.298 90.334 ( 3.386 2.033 0.000) 3.949 90.397 ( -2.890 1.129 0.000) 3.103 90.580 ( 4.515 1.995 0.000) 4.936 90.584 ( 2.060 -2.277 0.000) 3.071 90.642 ( -3.771 -2.234 0.000) 4.383 90.648 ( -2.287 2.341 0.000) 3.273 93.083 ( 6.748 5.283 0.000) 8.571 93.202 ( -5.186 3.958 0.000) 6.523 ======================= Grid point 30 (13/105) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 7.630 7.630 0.000) 10.790 1.162 ( 5.528 5.528 0.000) 7.818 1.720 ( 0.111 0.111 0.000) 0.157 1.931 ( -6.347 -6.347 0.000) 8.976 2.908 ( 10.574 10.574 0.000) 14.953 2.910 ( 9.056 9.056 0.000) 12.807 4.485 ( -0.756 -0.756 0.000) 1.069 4.550 ( 2.057 2.057 0.000) 2.910 4.765 ( -4.113 -4.113 0.000) 5.817 5.013 ( -11.929 -11.929 0.000) 16.870 6.660 ( 14.248 14.248 0.000) 20.150 7.210 ( -0.775 -0.775 0.000) 1.096 11.887 ( 0.435 0.435 0.000) 0.615 11.956 ( -0.720 -0.720 0.000) 1.019 12.355 ( 4.534 4.534 0.000) 6.412 12.438 ( 1.209 1.209 0.000) 1.710 12.809 ( 4.002 4.002 0.000) 5.660 12.894 ( -0.410 -0.410 0.000) 0.580 41.101 ( 0.336 0.336 0.000) 0.475 41.338 ( -6.724 -6.724 0.000) 9.509 41.366 ( -1.227 -1.227 0.000) 1.735 41.418 ( -2.762 -2.762 0.000) 3.906 42.173 ( 4.937 4.937 0.000) 6.982 42.232 ( 3.190 3.190 0.000) 4.511 48.522 ( 1.463 1.463 0.000) 2.069 48.830 ( -8.049 -8.049 0.000) 11.383 49.006 ( 2.809 2.809 0.000) 3.972 49.218 ( -3.486 -3.486 0.000) 4.930 90.323 ( 2.924 2.924 0.000) 4.135 90.440 ( -0.711 -0.711 0.000) 1.006 90.533 ( -1.072 -1.072 0.000) 1.515 90.547 ( 4.232 4.232 0.000) 5.984 90.660 ( -3.894 -3.894 0.000) 5.507 90.702 ( 1.063 1.063 0.000) 1.503 93.070 ( 6.559 6.559 0.000) 9.276 93.302 ( -0.050 -0.050 0.000) 0.071 ======================= Grid point 31 (14/105) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 4.070 2.821 0.000) 4.952 1.249 ( 2.715 2.907 0.000) 3.978 1.722 ( 1.339 -1.002 0.000) 1.673 1.799 ( -6.182 -3.683 0.000) 7.196 3.049 ( 4.229 10.207 0.000) 11.048 3.056 ( 3.763 11.016 0.000) 11.641 4.562 ( 8.025 -6.412 0.000) 10.272 4.612 ( 3.870 -0.189 0.000) 3.874 4.686 ( -4.022 -2.247 0.000) 4.607 4.773 ( -12.118 -10.373 0.000) 15.951 6.924 ( 12.200 11.034 0.000) 16.449 7.123 ( -7.731 5.676 0.000) 9.591 11.905 ( 1.309 0.267 0.000) 1.336 11.933 ( -1.413 -0.179 0.000) 1.425 12.427 ( 2.513 2.428 0.000) 3.495 12.451 ( -0.079 1.247 0.000) 1.249 12.865 ( 1.760 3.594 0.000) 4.002 12.886 ( -0.559 2.081 0.000) 2.155 41.131 ( 2.829 -2.443 0.000) 3.738 41.214 ( -5.491 -4.835 0.000) 7.316 41.359 ( 0.380 -2.294 0.000) 2.326 41.377 ( -1.492 -2.908 0.000) 3.268 42.247 ( 2.512 5.216 0.000) 5.790 42.268 ( 0.417 4.601 0.000) 4.620 48.576 ( 4.130 -2.509 0.000) 4.833 48.683 ( -6.678 -5.824 0.000) 8.861 49.069 ( 3.576 1.600 0.000) 3.918 49.144 ( -3.930 -0.599 0.000) 3.976 90.375 ( 2.393 1.977 0.000) 3.104 90.416 ( -1.714 0.723 0.000) 1.861 90.531 ( 1.012 -2.648 0.000) 2.835 90.570 ( -2.649 -3.432 0.000) 4.336 90.648 ( 3.371 3.374 0.000) 4.770 90.700 ( -1.424 2.437 0.000) 2.823 93.191 ( 5.433 5.290 0.000) 7.583 93.274 ( -2.862 2.956 0.000) 4.115 ======================= Grid point 40 (15/105) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 1.847 1.847 0.000) 2.613 1.295 ( 1.375 1.375 0.000) 1.944 1.699 ( -0.537 -0.537 0.000) 0.759 1.724 ( -3.104 -3.104 0.000) 4.390 3.208 ( 5.013 5.013 0.000) 7.090 3.217 ( 4.350 4.350 0.000) 6.152 4.510 ( 1.141 1.141 0.000) 1.614 4.597 ( -7.213 -7.213 0.000) 10.201 4.623 ( 1.081 1.081 0.000) 1.529 4.649 ( -1.580 -1.580 0.000) 2.234 7.096 ( 6.392 6.392 0.000) 9.040 7.169 ( -0.875 -0.875 0.000) 1.238 11.915 ( 0.603 0.603 0.000) 0.853 11.926 ( -0.525 -0.525 0.000) 0.742 12.461 ( 1.004 1.004 0.000) 1.420 12.467 ( 0.317 0.317 0.000) 0.448 12.915 ( 1.352 1.352 0.000) 1.912 12.918 ( 0.956 0.956 0.000) 1.352 41.104 ( -0.068 -0.068 0.000) 0.096 41.133 ( -2.999 -2.999 0.000) 4.241 41.333 ( -0.411 -0.411 0.000) 0.581 41.340 ( -1.066 -1.066 0.000) 1.508 42.321 ( 2.143 2.143 0.000) 3.031 42.328 ( 1.395 1.395 0.000) 1.973 48.553 ( 0.301 0.301 0.000) 0.426 48.590 ( -3.454 -3.454 0.000) 4.885 49.099 ( 1.431 1.431 0.000) 2.024 49.125 ( -1.217 -1.217 0.000) 1.721 90.407 ( 1.183 1.183 0.000) 1.673 90.421 ( -0.242 -0.242 0.000) 0.342 90.496 ( -0.587 -0.587 0.000) 0.831 90.511 ( -2.099 -2.099 0.000) 2.968 90.709 ( 2.337 2.337 0.000) 3.305 90.730 ( 0.338 0.338 0.000) 0.478 93.276 ( 3.124 3.124 0.000) 4.418 93.306 ( 0.145 0.145 0.000) 0.205 ======================= Grid point 81 (16/105) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 0.000 0.000 16.027) 16.027 0.329 ( -0.000 -0.000 16.027) 16.027 0.578 ( 0.000 -0.000 27.408) 27.408 2.115 ( 0.000 0.000 -0.577) 0.577 2.115 ( -0.000 -0.000 -0.577) 0.577 2.392 ( -0.000 -0.000 5.068) 5.068 4.422 ( 0.000 0.000 4.990) 4.990 5.080 ( 0.000 0.000 -0.343) 0.343 5.080 ( 0.000 0.000 -0.343) 0.343 5.702 ( 0.000 0.000 -0.343) 0.343 5.702 ( -0.000 0.000 -0.343) 0.343 6.736 ( 0.000 -0.000 -0.121) 0.121 11.904 ( 0.000 0.000 -1.518) 1.518 11.904 ( 0.000 0.000 -1.518) 1.518 11.984 ( -0.000 -0.000 0.606) 0.606 12.295 ( 0.000 -0.000 -0.792) 0.792 12.295 ( 0.000 0.000 -0.792) 0.792 13.087 ( 0.000 0.000 2.938) 2.938 41.025 ( 0.000 0.000 2.617) 2.617 41.504 ( -0.000 0.000 -0.045) 0.045 41.504 ( 0.000 0.000 -0.045) 0.045 41.720 ( 0.000 0.000 1.961) 1.961 41.720 ( 0.000 0.000 1.961) 1.961 42.339 ( 0.000 -0.000 -4.080) 4.080 48.230 ( 0.000 0.000 -0.225) 0.225 48.841 ( 0.000 0.000 -5.461) 5.461 49.343 ( 0.000 -0.000 -5.481) 5.481 49.713 ( -0.000 -0.000 -2.381) 2.381 90.054 ( 0.000 0.000 0.044) 0.044 90.567 ( 0.000 0.000 4.066) 4.066 90.577 ( -0.000 0.000 -0.245) 0.245 90.577 ( 0.000 0.000 -0.245) 0.245 90.590 ( -0.000 0.000 0.004) 0.004 90.590 ( 0.000 0.000 0.004) 0.004 90.636 ( 0.000 0.000 0.452) 0.452 94.425 ( -0.000 0.000 -6.036) 6.036 ======================= Grid point 82 (17/105) ======================= q-point: ( 0.11 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 12.337 0.000 12.380) 17.478 0.527 ( 16.130 0.000 9.385) 18.661 0.793 ( 18.394 0.000 18.248) 25.910 2.092 ( -2.421 0.000 -0.520) 2.476 2.231 ( 9.955 0.000 -0.180) 9.956 2.393 ( 0.353 0.000 4.915) 4.928 4.433 ( 1.365 0.000 4.594) 4.792 5.098 ( 1.813 0.000 -0.325) 1.842 5.140 ( 0.725 0.000 -2.789) 2.882 5.683 ( -1.890 0.000 -0.340) 1.921 5.691 ( 1.124 0.000 -2.324) 2.581 6.882 ( 4.946 0.000 -8.798) 10.093 11.906 ( 0.154 0.000 -1.455) 1.464 11.942 ( 3.684 0.000 -1.566) 4.003 11.971 ( -1.153 0.000 0.487) 1.251 12.314 ( 1.534 0.000 -1.103) 1.889 12.332 ( 3.591 0.000 -0.847) 3.689 13.068 ( -1.924 0.000 2.737) 3.346 41.039 ( 1.466 0.000 2.623) 3.005 41.516 ( 1.162 0.000 0.024) 1.162 41.621 ( 6.938 0.000 -5.563) 8.893 41.704 ( -1.562 0.000 2.120) 2.633 41.721 ( -0.014 0.000 1.890) 1.890 42.216 ( -7.978 0.000 1.527) 8.123 48.263 ( 3.435 0.000 -0.162) 3.438 48.841 ( 0.027 0.000 -5.365) 5.365 49.313 ( -2.911 0.000 -5.454) 6.183 49.659 ( -5.430 0.000 -2.205) 5.860 90.072 ( 1.892 0.000 -0.044) 1.893 90.529 ( -1.223 0.000 1.095) 1.642 90.574 ( -0.085 0.000 -0.933) 0.937 90.577 ( -0.006 0.000 -0.222) 0.222 90.590 ( -0.062 0.000 0.003) 0.062 90.642 ( 1.167 0.000 0.993) 1.532 91.496 ( 51.837 0.000 -39.673) 65.276 94.018 ( -27.718 0.000 13.572) 30.862 ======================= Grid point 83 (18/105) ======================= q-point: ( 0.22 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 13.665 0.000 9.077) 16.405 0.867 ( 17.581 0.000 4.727) 18.206 1.156 ( 16.156 0.000 10.750) 19.406 2.020 ( -4.937 0.000 -0.343) 4.949 2.403 ( 3.610 0.000 2.661) 4.484 2.471 ( 10.891 0.000 1.640) 11.013 4.479 ( 3.426 0.000 3.857) 5.158 5.088 ( -4.949 0.000 1.060) 5.061 5.150 ( 3.470 0.000 -0.286) 3.482 5.629 ( -3.573 0.000 -0.326) 3.588 5.759 ( 5.523 0.000 -5.321) 7.669 6.853 ( -6.559 0.000 -5.785) 8.746 11.910 ( 0.199 0.000 -1.298) 1.314 11.947 ( -1.148 0.000 0.195) 1.164 12.040 ( 6.038 0.000 -1.696) 6.272 12.346 ( 1.556 0.000 -1.272) 2.010 12.426 ( 5.683 0.000 -0.933) 5.759 13.013 ( -3.713 0.000 2.165) 4.298 41.084 ( 3.121 0.000 2.625) 4.078 41.548 ( 2.053 0.000 0.214) 2.064 41.639 ( -3.941 0.000 1.641) 4.269 41.718 ( -0.296 0.000 1.694) 1.720 41.736 ( 3.968 0.000 -3.120) 5.048 42.087 ( -5.312 0.000 0.808) 5.373 48.365 ( 6.884 0.000 -0.031) 6.884 48.846 ( 0.609 0.000 -5.127) 5.163 49.234 ( -4.973 0.000 -5.304) 7.271 49.506 ( -9.938 0.000 -1.730) 10.087 90.125 ( 3.375 0.000 -0.225) 3.382 90.495 ( -2.267 0.000 0.749) 2.388 90.577 ( 0.016 0.000 -0.165) 0.166 90.579 ( 0.552 0.000 -1.745) 1.830 90.588 ( -0.116 0.000 -0.000) 0.116 90.664 ( 0.871 0.000 1.534) 1.764 92.233 ( 26.028 0.000 -29.601) 39.416 93.572 ( -17.663 0.000 11.186) 20.907 ======================= Grid point 84 (19/105) ======================= q-point: ( 0.33 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 12.531 0.000 7.310) 14.507 1.198 ( 15.936 0.000 2.484) 16.128 1.370 ( 5.190 0.000 7.925) 9.473 1.897 ( -7.619 0.000 -0.030) 7.619 2.500 ( 6.806 0.000 2.399) 7.217 2.662 ( 7.046 0.000 0.534) 7.066 4.568 ( 5.568 0.000 3.510) 6.582 4.971 ( -6.660 0.000 3.041) 7.321 5.231 ( 4.770 0.000 -0.256) 4.777 5.545 ( -4.845 0.000 -0.301) 4.854 5.905 ( 9.447 0.000 -6.128) 11.260 6.663 ( -12.118 0.000 -4.514) 12.932 11.913 ( 0.147 0.000 -1.095) 1.105 11.929 ( -0.678 0.000 -0.175) 0.700 12.165 ( 6.359 0.000 -1.848) 6.622 12.366 ( 0.209 0.000 -1.559) 1.573 12.548 ( 6.647 0.000 -0.828) 6.699 12.924 ( -5.220 0.000 1.327) 5.386 41.162 ( 4.891 0.000 2.580) 5.530 41.538 ( -6.157 0.000 2.168) 6.527 41.593 ( 2.462 0.000 0.483) 2.509 41.707 ( -0.921 0.000 1.418) 1.690 41.805 ( 3.218 0.000 -1.469) 3.538 41.999 ( -3.901 0.000 -0.064) 3.902 48.532 ( 10.117 0.000 0.033) 10.117 48.870 ( 1.954 0.000 -4.874) 5.251 49.126 ( -5.812 0.000 -5.031) 7.687 49.280 ( -12.800 0.000 -1.102) 12.847 90.200 ( 4.203 0.000 -0.350) 4.218 90.440 ( -3.262 0.000 0.423) 3.290 90.577 ( 0.069 0.000 -0.099) 0.121 90.585 ( -0.153 0.000 -0.005) 0.153 90.597 ( 1.257 0.000 -1.851) 2.237 90.670 ( -0.233 0.000 1.190) 1.212 92.621 ( 15.326 0.000 -15.771) 21.992 93.292 ( -11.766 0.000 3.002) 12.143 ======================= Grid point 85 (20/105) ======================= q-point: ( 0.44 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 9.650 0.000 6.746) 11.774 1.371 ( -4.332 0.000 6.942) 8.182 1.486 ( 13.346 0.000 1.228) 13.402 1.720 ( -10.466 0.000 0.461) 10.477 2.644 ( 6.702 0.000 1.312) 6.829 2.724 ( -0.804 0.000 0.621) 1.016 4.693 ( 6.970 0.000 3.630) 7.859 4.834 ( -7.248 0.000 3.703) 8.139 5.333 ( 5.500 0.000 -0.251) 5.506 5.443 ( -5.525 0.000 -0.271) 5.532 6.128 ( 13.017 0.000 -5.810) 14.255 6.400 ( -14.206 0.000 -4.968) 15.049 11.916 ( 0.138 0.000 -0.848) 0.859 11.920 ( -0.297 0.000 -0.542) 0.618 12.277 ( 4.805 0.000 -1.918) 5.174 12.347 ( -2.230 0.000 -1.818) 2.877 12.681 ( 6.809 0.000 -0.373) 6.819 12.811 ( -6.297 0.000 0.405) 6.310 41.274 ( 6.377 0.000 2.464) 6.836 41.407 ( -6.969 0.000 2.316) 7.344 41.641 ( 2.310 0.000 0.788) 2.441 41.681 ( -1.702 0.000 1.106) 2.030 41.867 ( 3.118 0.000 -0.541) 3.165 41.929 ( -3.297 0.000 -0.243) 3.306 48.757 ( 12.596 0.000 -0.108) 12.596 48.926 ( 3.749 0.000 -4.741) 6.044 49.015 ( -5.280 0.000 -4.803) 7.138 49.017 ( -13.654 0.000 -0.508) 13.664 90.286 ( 4.373 0.000 -0.271) 4.382 90.369 ( -4.013 0.000 0.034) 4.014 90.579 ( 0.127 0.000 -0.047) 0.136 90.582 ( -0.160 0.000 -0.018) 0.161 90.626 ( 1.610 0.000 -1.114) 1.958 90.655 ( -1.264 0.000 0.115) 1.269 92.876 ( 11.285 0.000 -7.837) 13.739 93.082 ( -10.163 0.000 -2.801) 10.542 ======================= Grid point 91 (21/105) ======================= q-point: ( 0.11 0.11 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 6.776 6.776 14.336) 17.244 0.636 ( 8.646 8.646 13.110) 17.927 1.045 ( 18.238 18.238 9.115) 27.356 2.164 ( 1.001 1.001 0.457) 1.488 2.234 ( 5.758 5.758 -1.045) 8.210 2.398 ( 0.740 0.740 4.695) 4.811 4.435 ( 0.772 0.772 4.748) 4.872 4.948 ( -6.171 -6.171 0.471) 8.740 5.174 ( -1.808 -1.808 2.180) 3.359 5.636 ( -3.523 -3.523 -0.940) 5.070 5.744 ( 4.598 4.598 -3.583) 7.424 6.991 ( 5.279 5.279 -10.428) 12.825 11.922 ( 0.733 0.733 -1.679) 1.973 11.955 ( -1.346 -1.346 0.393) 1.944 11.964 ( 3.030 3.030 -1.344) 4.492 12.315 ( 1.066 1.066 -0.585) 1.618 12.387 ( 4.205 4.205 -1.546) 6.145 13.051 ( -1.740 -1.740 2.547) 3.541 41.050 ( 1.162 1.162 2.645) 3.114 41.482 ( -1.083 -1.083 0.086) 1.534 41.673 ( -2.301 -2.301 1.808) 3.723 41.709 ( 3.454 3.454 -3.070) 5.769 41.735 ( 2.320 2.320 0.208) 3.288 42.164 ( -3.997 -3.997 1.585) 5.871 48.292 ( 2.925 2.925 -0.134) 4.139 48.842 ( 0.180 0.180 -5.239) 5.245 49.283 ( -3.034 -3.034 -5.408) 6.904 49.610 ( -4.883 -4.883 -2.062) 7.207 90.091 ( 1.858 1.858 -0.157) 2.633 90.450 ( -2.692 -2.692 1.793) 4.209 90.522 ( -1.001 -1.001 1.118) 1.804 90.581 ( 0.116 0.116 0.257) 0.305 90.599 ( 0.979 0.979 -0.118) 1.389 90.764 ( 2.266 2.266 -1.706) 3.631 91.863 ( 28.169 28.169 -39.001) 55.750 93.813 ( -16.286 -16.286 14.638) 27.290 ======================= Grid point 92 (22/105) ======================= q-point: ( 0.22 0.11 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 16.629 -1.264 8.938) 18.921 0.845 ( 12.196 3.778 10.586) 16.585 1.371 ( 13.423 15.036 5.241) 20.826 2.094 ( -5.618 5.859 0.033) 8.117 2.423 ( 5.877 2.332 1.542) 6.508 2.462 ( 10.025 -0.008 1.642) 10.158 4.475 ( 3.238 -0.170 4.066) 5.201 4.898 ( 0.434 -14.891 -0.077) 14.897 5.100 ( -4.928 -3.576 4.842) 7.780 5.549 ( -5.439 -6.264 -1.175) 8.379 5.867 ( 8.011 8.755 -4.639) 12.741 6.995 ( -4.550 9.850 -7.795) 13.359 11.926 ( -0.474 -0.114 -0.915) 1.037 11.930 ( -0.714 -0.070 -0.522) 0.887 12.059 ( 6.097 2.176 -1.440) 6.632 12.348 ( 1.986 0.675 -0.660) 2.199 12.482 ( 5.257 4.812 -1.769) 7.343 13.001 ( -3.375 -1.218 1.992) 4.104 41.087 ( 2.627 0.349 2.683) 3.771 41.483 ( 0.912 -4.003 0.167) 4.109 41.615 ( -3.792 -2.449 1.868) 4.885 41.696 ( -2.230 -2.469 1.852) 3.808 41.826 ( 4.526 6.576 -2.657) 8.413 42.096 ( -2.654 1.002 0.633) 2.907 48.379 ( 5.887 1.433 -0.114) 6.060 48.852 ( 0.935 0.643 -4.896) 5.026 49.198 ( -5.456 -3.608 -5.160) 8.331 49.474 ( -8.793 -3.245 -1.664) 9.519 90.143 ( 3.300 1.749 -0.360) 3.752 90.450 ( 1.754 -4.037 1.509) 4.653 90.494 ( -1.797 -0.886 0.534) 2.073 90.581 ( -0.015 0.162 0.373) 0.408 90.623 ( 1.214 0.952 -0.025) 1.543 90.755 ( -2.068 3.829 -1.763) 4.695 92.353 ( 20.534 10.934 -25.812) 34.748 93.511 ( -13.409 -5.445 8.849) 16.964 ======================= Grid point 93 (23/105) ======================= q-point: ( 0.33 0.11 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 12.747 1.275 6.287) 14.271 1.106 ( 13.754 -2.887 7.717) 16.033 1.542 ( 4.382 11.086 3.978) 12.567 1.959 ( -8.095 5.060 0.219) 9.548 2.543 ( 7.456 4.567 1.758) 8.919 2.661 ( 7.835 0.504 -0.041) 7.851 4.560 ( 5.363 -0.650 3.445) 6.407 4.916 ( -1.513 -8.645 0.651) 8.801 5.026 ( 0.160 -12.461 4.246) 13.166 5.423 ( -7.300 -9.703 -0.953) 12.180 6.059 ( 11.456 12.346 -5.242) 17.639 6.838 ( -10.853 13.469 -6.160) 18.362 11.912 ( -0.397 -1.416 -0.249) 1.491 11.925 ( -0.294 0.968 -1.307) 1.652 12.186 ( 6.511 2.228 -1.632) 7.073 12.379 ( 0.789 1.211 -1.061) 1.793 12.590 ( 5.689 3.952 -1.534) 7.095 12.921 ( -4.733 -0.397 1.147) 4.886 41.155 ( 4.386 -0.680 2.675) 5.182 41.506 ( -0.822 -4.379 0.625) 4.499 41.523 ( -3.401 -3.302 1.949) 5.125 41.646 ( -2.597 -5.349 1.364) 6.101 41.906 ( 3.656 7.556 -0.999) 8.453 42.056 ( -1.733 4.843 0.249) 5.150 48.522 ( 8.624 -0.935 -0.294) 8.680 48.885 ( 2.547 1.434 -4.400) 5.283 49.073 ( -7.293 -4.972 -4.503) 9.909 49.280 ( -10.449 -0.342 -1.430) 10.552 90.216 ( 4.037 1.510 -0.493) 4.338 90.441 ( -2.887 0.014 0.194) 2.893 90.508 ( 3.080 -2.827 0.587) 4.221 90.583 ( 0.292 0.223 0.196) 0.416 90.639 ( 0.252 1.001 -0.082) 1.036 90.705 ( -2.799 1.975 -1.155) 3.615 92.682 ( 13.771 5.889 -14.001) 20.502 93.287 ( -9.882 -0.419 1.713) 10.038 ======================= Grid point 94 (24/105) ======================= q-point: ( 0.44 0.11 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 8.093 0.502 6.379) 10.317 1.300 ( 3.233 -3.275 6.480) 7.948 1.613 ( 5.654 8.205 2.154) 10.194 1.781 ( -9.754 5.004 0.833) 10.995 2.684 ( 5.903 4.362 0.622) 7.366 2.743 ( 0.414 2.368 0.049) 2.405 4.681 ( 6.808 -1.085 3.508) 7.735 4.816 ( -6.696 -1.722 3.613) 7.801 5.118 ( 7.049 -17.264 0.668) 18.659 5.270 ( -8.072 -13.821 -0.351) 16.010 6.311 ( 13.973 14.718 -5.644) 21.064 6.590 ( -13.946 15.125 -5.786) 21.371 11.911 ( 0.202 -0.753 -0.637) 1.007 11.918 ( -0.409 0.137 -1.008) 1.097 12.301 ( 4.858 2.299 -1.709) 5.640 12.369 ( -1.977 1.989 -1.513) 3.186 12.704 ( 5.908 2.270 -0.813) 6.381 12.818 ( -5.625 0.746 0.154) 5.676 41.258 ( 6.042 -1.553 2.566) 6.745 41.387 ( -6.852 -1.978 2.361) 7.512 41.552 ( 2.186 -6.440 0.712) 6.838 41.597 ( -2.386 -6.493 0.976) 6.986 41.970 ( 2.916 7.893 -0.112) 8.415 42.019 ( -2.104 7.107 0.194) 7.415 48.710 ( 10.312 -3.949 -1.023) 11.090 48.909 ( -9.479 -6.144 -2.814) 11.641 48.957 ( 5.023 2.528 -3.668) 6.714 49.088 ( -8.460 2.707 -2.319) 9.180 90.297 ( 4.125 1.082 -0.446) 4.287 90.375 ( -3.755 0.555 -0.221) 3.802 90.567 ( 2.569 -0.422 0.210) 2.612 90.591 ( 0.175 0.996 -0.086) 1.014 90.635 ( -0.242 0.005 -0.255) 0.352 90.654 ( -2.148 -0.185 -0.644) 2.250 92.916 ( 10.442 3.931 -7.266) 13.315 93.105 ( -9.109 2.227 -3.107) 9.879 ======================= Grid point 101 (25/105) ======================= q-point: ( 0.22 0.22 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 10.313 10.313 9.682) 17.506 0.971 ( 8.008 8.008 8.918) 14.415 1.618 ( 8.826 8.826 3.316) 12.915 2.140 ( -2.669 -2.669 0.921) 3.886 2.522 ( 6.761 6.761 2.113) 9.792 2.531 ( 8.822 8.822 -1.700) 12.592 4.489 ( 1.988 1.988 4.205) 5.059 4.674 ( -6.566 -6.566 1.715) 9.443 5.012 ( -5.196 -5.196 5.443) 9.144 5.406 ( -8.361 -8.361 -1.716) 11.948 6.070 ( 11.751 11.751 -4.516) 17.221 7.116 ( 1.608 1.608 -8.206) 8.515 11.898 ( -1.174 -1.174 -0.114) 1.664 11.947 ( 0.256 0.256 -1.837) 1.872 12.134 ( 5.392 5.392 -1.135) 7.710 12.374 ( 1.762 1.762 -0.327) 2.514 12.587 ( 5.398 5.398 -2.529) 8.042 12.965 ( -2.377 -2.377 1.464) 3.666 41.101 ( 1.220 1.220 2.821) 3.307 41.428 ( -1.494 -1.494 0.455) 2.161 41.557 ( -3.348 -3.348 1.511) 4.970 41.616 ( -5.299 -5.299 2.194) 7.808 41.951 ( 5.888 5.888 -1.474) 8.457 42.126 ( 1.861 1.861 0.570) 2.694 48.423 ( 3.143 3.143 -0.391) 4.461 48.874 ( 1.730 1.730 -4.267) 4.919 49.097 ( -6.560 -6.560 -4.672) 10.388 49.383 ( -5.764 -5.764 -1.538) 8.296 90.191 ( 3.044 3.044 -0.627) 4.350 90.431 ( 1.797 1.797 2.220) 3.375 90.473 ( -1.393 -1.393 -0.167) 1.977 90.578 ( -0.382 -0.382 1.012) 1.147 90.649 ( 1.416 1.416 -0.200) 2.012 90.769 ( -1.961 -1.961 -2.476) 3.718 92.598 ( 12.782 12.782 -17.339) 25.048 93.392 ( -6.055 -6.055 3.621) 9.297 ======================= Grid point 102 (26/105) ======================= q-point: ( 0.33 0.22 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 12.556 3.895 6.729) 14.768 1.137 ( 8.481 4.255 7.683) 12.210 1.711 ( 1.505 5.332 3.245) 6.421 2.024 ( -8.020 0.106 1.359) 8.135 2.685 ( 8.803 9.666 -0.002) 13.074 2.722 ( 8.841 6.429 -1.548) 11.041 4.553 ( 4.311 0.257 3.059) 5.292 4.646 ( 3.359 -12.134 2.107) 12.766 4.903 ( -5.730 -4.457 5.358) 9.022 5.219 ( -10.670 -10.834 -1.523) 15.283 6.324 ( 13.969 14.151 -5.116) 20.532 7.061 ( -6.714 7.864 -7.498) 12.773 11.886 ( 0.037 -0.959 -0.443) 1.057 11.940 ( -0.803 0.382 -1.702) 1.920 12.253 ( 6.186 4.431 -1.186) 7.701 12.407 ( 1.320 1.589 -0.402) 2.105 12.684 ( 4.465 5.122 -2.643) 7.291 12.909 ( -3.291 -0.767 0.588) 3.430 41.140 ( 2.861 -0.732 2.933) 4.162 41.419 ( 0.295 -3.435 0.650) 3.509 41.465 ( -6.371 -3.329 2.143) 7.501 41.524 ( -3.313 -6.490 1.546) 7.449 42.054 ( 4.549 7.149 -0.274) 8.478 42.158 ( 1.112 5.116 0.692) 5.281 48.504 ( 5.185 -0.602 -0.918) 5.300 48.923 ( 3.356 2.458 -3.416) 5.383 48.949 ( -8.306 -7.316 -3.812) 11.706 49.257 ( -6.875 -2.067 -1.575) 7.350 90.257 ( 3.527 2.528 -0.845) 4.421 90.437 ( -2.207 -0.507 -0.753) 2.387 90.498 ( 4.364 1.789 1.485) 4.945 90.573 ( 0.140 -1.149 0.982) 1.517 90.667 ( 0.176 1.829 -0.118) 1.842 90.705 ( -3.899 -1.905 -1.970) 4.766 92.831 ( 10.782 8.610 -10.035) 17.062 93.280 ( -5.576 -0.286 -0.963) 5.666 ======================= Grid point 103 (27/105) ======================= q-point: ( 0.44 0.22 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 6.010 1.599 5.580) 8.355 1.276 ( 4.073 0.748 6.592) 7.785 1.737 ( 2.945 3.758 2.831) 5.551 1.856 ( -8.372 1.534 2.039) 8.752 2.822 ( 4.369 9.548 -1.030) 10.550 2.840 ( 2.692 7.709 -1.378) 8.281 4.657 ( 6.074 -1.250 2.972) 6.876 4.757 ( 1.702 -6.944 1.936) 7.407 4.807 ( 1.458 -9.835 3.809) 10.647 4.996 ( -11.575 -13.136 -0.425) 17.514 6.607 ( 14.440 14.367 -6.021) 21.241 6.872 ( -12.101 12.226 -6.812) 18.502 11.897 ( 0.952 -0.512 -0.882) 1.395 11.919 ( -1.207 0.016 -1.333) 1.799 12.359 ( 4.295 3.406 -1.155) 5.602 12.413 ( -1.082 2.226 -0.792) 2.599 12.764 ( 3.873 3.632 -1.884) 5.634 12.839 ( -3.752 1.362 -0.599) 4.036 41.216 ( 4.943 -2.593 2.889) 6.285 41.331 ( -6.605 -3.699 2.621) 8.011 41.438 ( 1.406 -4.763 0.910) 5.049 41.473 ( -2.135 -5.570 1.128) 6.071 42.127 ( 2.836 7.616 0.450) 8.140 42.162 ( -0.761 6.982 0.720) 7.060 48.626 ( 7.202 -4.226 -1.721) 8.526 48.782 ( -8.468 -6.650 -2.743) 11.111 49.007 ( 5.164 2.379 -2.570) 6.240 49.123 ( -6.539 0.896 -1.921) 6.874 90.325 ( 3.360 1.661 -0.961) 3.869 90.387 ( -2.919 0.559 -0.992) 3.133 90.576 ( 2.772 -0.013 0.033) 2.772 90.597 ( 2.844 0.368 0.790) 2.975 90.630 ( -3.243 -1.911 -0.998) 3.894 90.652 ( -2.025 1.968 0.175) 2.829 93.019 ( 8.445 6.191 -5.936) 12.036 93.164 ( -6.466 3.582 -3.667) 8.252 ======================= Grid point 111 (28/105) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 6.960 6.960 6.018) 11.536 1.233 ( 5.001 5.001 6.479) 9.591 1.758 ( 0.250 0.250 3.503) 3.521 1.959 ( -5.848 -5.848 2.580) 8.663 2.886 ( 8.860 8.860 -2.369) 12.752 2.890 ( 9.960 9.960 -1.713) 14.189 4.507 ( -1.546 -1.546 1.182) 2.485 4.584 ( 2.527 2.527 4.226) 5.534 4.816 ( -4.394 -4.394 4.928) 7.931 4.998 ( -11.713 -11.713 -1.493) 16.631 6.601 ( 13.808 13.808 -5.759) 20.359 7.130 ( -0.686 -0.686 -7.701) 7.762 11.879 ( 0.229 0.229 -0.774) 0.840 11.937 ( -0.672 -0.672 -1.801) 2.037 12.347 ( 4.717 4.717 -0.820) 6.721 12.437 ( 1.280 1.280 -0.098) 1.813 12.775 ( 3.894 3.894 -3.218) 6.379 12.891 ( -1.025 -1.025 -0.389) 1.501 41.135 ( 0.465 0.465 3.229) 3.295 41.366 ( -6.496 -6.496 2.714) 9.579 41.375 ( -1.112 -1.112 0.918) 1.821 41.431 ( -2.794 -2.794 1.318) 4.165 42.178 ( 5.327 5.327 0.491) 7.549 42.243 ( 3.297 3.297 1.025) 4.774 48.508 ( 1.189 1.189 -1.484) 2.243 48.798 ( -7.708 -7.708 -3.160) 11.349 48.979 ( 3.230 3.230 -2.487) 5.202 49.201 ( -3.459 -3.459 -1.522) 5.123 90.309 ( 2.653 2.653 -1.313) 3.975 90.420 ( -1.227 -1.227 -1.765) 2.475 90.549 ( -0.943 -0.943 1.368) 1.910 90.561 ( 3.870 3.870 1.289) 5.623 90.644 ( -3.324 -3.324 -1.497) 4.933 90.701 ( 1.051 1.051 -0.145) 1.493 93.000 ( 8.221 8.221 -6.523) 13.331 93.270 ( -0.961 -0.961 -3.016) 3.308 ======================= Grid point 112 (29/105) ======================= q-point: ( 0.44 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 3.995 2.634 5.192) 7.060 1.312 ( 2.259 2.326 5.685) 6.545 1.762 ( 1.309 -0.592 3.665) 3.936 1.835 ( -5.836 -3.065 3.390) 7.412 3.022 ( 4.184 9.778 -2.557) 10.939 3.030 ( 3.615 10.476 -2.461) 11.352 4.570 ( 7.339 -6.537 0.238) 9.831 4.650 ( 3.986 -0.141 4.239) 5.820 4.731 ( -4.430 -2.476 4.075) 6.509 4.766 ( -11.393 -10.313 -0.381) 15.372 6.855 ( 11.747 10.697 -6.655) 17.225 7.047 ( -7.442 5.507 -7.367) 11.831 11.893 ( 1.086 0.104 -1.187) 1.612 11.917 ( -1.235 -0.258 -1.574) 2.018 12.423 ( 2.708 2.773 -0.461) 3.903 12.450 ( -0.178 1.500 -0.136) 1.516 12.834 ( 2.261 3.190 -2.886) 4.860 12.868 ( -1.358 1.492 -1.719) 2.650 41.166 ( 2.815 -2.215 3.345) 4.901 41.246 ( -5.314 -4.559 3.144) 7.675 41.370 ( 0.466 -2.209 1.102) 2.512 41.390 ( -1.554 -2.874 1.236) 3.494 42.257 ( 2.703 5.477 0.995) 6.188 42.280 ( 0.406 4.787 1.156) 4.941 48.557 ( 3.853 -2.611 -1.993) 5.064 48.658 ( -6.365 -5.711 -2.542) 8.921 49.049 ( 3.823 1.908 -1.851) 4.656 49.127 ( -4.007 -0.428 -1.554) 4.319 90.356 ( 2.086 1.350 -1.845) 3.095 90.392 ( -1.618 -0.134 -2.177) 2.716 90.543 ( 0.456 -1.917 0.955) 2.189 90.570 ( -2.254 -2.967 -0.070) 3.727 90.652 ( 3.376 3.355 0.383) 4.775 90.700 ( -1.262 2.340 0.035) 2.658 93.141 ( 6.026 5.854 -4.683) 9.619 93.232 ( -3.170 2.910 -3.932) 5.829 ======================= Grid point 121 (30/105) ======================= q-point: ( 0.44 0.44 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 1.752 1.752 4.838) 5.436 1.350 ( 1.088 1.088 5.003) 5.234 1.745 ( -0.337 -0.337 4.265) 4.291 1.769 ( -2.811 -2.811 4.247) 5.817 3.176 ( 4.838 4.838 -3.141) 7.529 3.184 ( 4.193 4.193 -3.167) 6.722 4.512 ( 0.792 0.792 0.173) 1.133 4.593 ( -6.939 -6.939 -0.372) 9.820 4.662 ( 1.174 1.174 3.919) 4.256 4.691 ( -1.731 -1.731 4.061) 4.743 7.021 ( 6.154 6.154 -7.227) 11.312 7.091 ( -0.835 -0.835 -7.498) 7.591 11.900 ( 0.483 0.483 -1.459) 1.611 11.910 ( -0.489 -0.489 -1.611) 1.753 12.462 ( 1.165 1.165 0.049) 1.649 12.469 ( 0.369 0.369 0.166) 0.548 12.881 ( 1.450 1.450 -3.222) 3.819 12.890 ( 0.472 0.472 -2.770) 2.849 41.142 ( 0.003 0.003 3.649) 3.649 41.170 ( -2.854 -2.854 3.573) 5.391 41.346 ( -0.367 -0.367 1.222) 1.328 41.353 ( -1.071 -1.071 1.266) 1.974 42.335 ( 2.256 2.256 1.341) 3.461 42.343 ( 1.447 1.447 1.391) 2.474 48.532 ( 0.219 0.219 -2.140) 2.163 48.567 ( -3.346 -3.346 -2.316) 5.268 49.083 ( 1.564 1.564 -1.446) 2.643 49.110 ( -1.180 -1.180 -1.360) 2.153 90.374 ( 0.539 0.539 -2.856) 2.956 90.383 ( -0.537 -0.537 -3.042) 3.135 90.518 ( -0.474 -0.474 1.508) 1.651 90.526 ( -1.328 -1.328 1.026) 2.139 90.711 ( 2.198 2.198 0.114) 3.111 90.729 ( 0.356 0.356 -0.043) 0.506 93.234 ( 3.295 3.295 -4.029) 6.160 93.265 ( 0.185 0.185 -3.909) 3.918 ======================= Grid point 162 (31/105) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 0.000 -0.000 15.271) 15.271 0.647 ( 0.000 0.000 15.271) 15.271 1.093 ( -0.000 -0.000 23.046) 23.046 2.095 ( 0.000 -0.000 -1.526) 1.526 2.095 ( -0.000 -0.000 -1.526) 1.526 2.535 ( 0.000 0.000 8.684) 8.684 4.561 ( -0.000 -0.000 8.405) 8.405 5.070 ( 0.000 0.000 -0.630) 0.630 5.070 ( 0.000 0.000 -0.630) 0.630 5.692 ( 0.000 -0.000 -0.518) 0.518 5.692 ( -0.000 0.000 -0.518) 0.518 6.735 ( 0.000 0.000 0.092) 0.092 11.862 ( 0.000 0.000 -2.582) 2.582 11.862 ( 0.000 0.000 -2.582) 2.582 12.001 ( 0.000 0.000 1.049) 1.049 12.272 ( -0.000 -0.000 -1.400) 1.400 12.272 ( -0.000 -0.000 -1.400) 1.400 13.171 ( -0.000 0.000 5.081) 5.081 41.101 ( 0.000 0.000 4.708) 4.708 41.506 ( 0.000 0.000 0.201) 0.201 41.506 ( 0.000 0.000 0.201) 0.201 41.773 ( 0.000 0.000 3.103) 3.103 41.773 ( -0.000 -0.000 3.103) 3.103 42.224 ( 0.000 0.000 -7.079) 7.079 48.223 ( 0.000 0.000 -0.390) 0.390 48.685 ( 0.000 0.000 -9.663) 9.663 49.187 ( 0.000 0.000 -9.596) 9.596 49.645 ( -0.000 0.000 -4.137) 4.137 90.057 ( -0.000 0.000 0.334) 0.334 90.571 ( 0.000 0.000 -0.241) 0.241 90.571 ( 0.000 0.000 -0.241) 0.241 90.589 ( -0.000 -0.000 -0.159) 0.159 90.589 ( 0.000 0.000 -0.159) 0.159 90.646 ( -0.000 0.000 0.513) 0.513 90.686 ( 0.000 0.000 7.577) 7.577 94.250 ( 0.000 0.000 -10.926) 10.926 ======================= Grid point 163 (32/105) ======================= q-point: ( 0.11 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 10.036 0.000 12.301) 15.876 0.763 ( 9.770 0.000 14.032) 17.098 1.191 ( 9.508 0.000 19.378) 21.585 2.073 ( -2.237 0.000 -1.404) 2.641 2.207 ( 10.071 0.000 -2.130) 10.294 2.531 ( -0.114 0.000 8.403) 8.404 4.565 ( 0.545 0.000 8.025) 8.044 5.088 ( 1.862 0.000 -0.598) 1.955 5.098 ( 1.913 0.000 -1.455) 2.404 5.665 ( -1.853 0.000 -0.544) 1.931 5.674 ( -1.882 0.000 -0.515) 1.951 6.766 ( 1.274 0.000 -3.608) 3.826 11.865 ( 0.296 0.000 -2.514) 2.531 11.898 ( 3.542 0.000 -2.674) 4.438 11.985 ( -1.491 0.000 0.807) 1.696 12.285 ( 1.181 0.000 -1.656) 2.034 12.309 ( 3.518 0.000 -1.391) 3.783 13.146 ( -2.521 0.000 4.705) 5.338 41.115 ( 1.474 0.000 4.713) 4.939 41.519 ( 1.337 0.000 0.298) 1.370 41.560 ( 4.709 0.000 -1.314) 4.888 41.762 ( -1.230 0.000 3.355) 3.573 41.772 ( -0.195 0.000 3.002) 3.008 42.167 ( -4.924 0.000 -5.188) 7.152 48.259 ( 3.602 0.000 -0.280) 3.613 48.687 ( 0.295 0.000 -9.494) 9.498 49.159 ( -2.758 0.000 -9.458) 9.852 49.596 ( -4.931 0.000 -3.829) 6.243 90.073 ( 1.634 0.000 0.131) 1.639 90.551 ( -1.262 0.000 0.840) 1.516 90.569 ( -1.009 0.000 0.392) 1.083 90.572 ( 0.041 0.000 -0.218) 0.222 90.588 ( -0.050 0.000 -0.146) 0.155 90.665 ( 1.146 0.000 0.912) 1.464 91.087 ( 33.430 0.000 -7.249) 34.207 94.049 ( -17.950 0.000 -5.976) 18.919 ======================= Grid point 164 (33/105) ======================= q-point: ( 0.22 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 11.059 0.000 12.051) 16.356 0.997 ( 13.726 0.000 7.706) 15.741 1.413 ( 11.134 0.000 13.397) 17.420 2.007 ( -4.555 0.000 -1.033) 4.671 2.421 ( 9.708 0.000 -1.499) 9.823 2.555 ( 3.655 0.000 6.679) 7.614 4.592 ( 2.468 0.000 6.943) 7.369 5.111 ( -0.955 0.000 1.121) 1.472 5.142 ( 3.531 0.000 -0.524) 3.570 5.620 ( -3.550 0.000 -0.502) 3.586 5.658 ( 1.874 0.000 -3.908) 4.334 6.725 ( -5.896 0.000 -6.368) 8.678 11.872 ( 0.442 0.000 -2.315) 2.356 11.952 ( -1.649 0.000 0.282) 1.673 11.992 ( 5.807 0.000 -2.914) 6.497 12.310 ( 1.138 0.000 -2.156) 2.438 12.401 ( 5.683 0.000 -1.398) 5.852 13.073 ( -4.782 0.000 3.667) 6.026 41.159 ( 3.084 0.000 4.690) 5.613 41.556 ( 2.361 0.000 0.567) 2.429 41.645 ( 2.079 0.000 -1.138) 2.370 41.733 ( -0.540 0.000 2.773) 2.825 41.764 ( -0.616 0.000 2.721) 2.790 42.065 ( -4.900 0.000 -2.915) 5.702 48.364 ( 7.063 0.000 -0.051) 7.063 48.699 ( 1.005 0.000 -9.072) 9.127 49.084 ( -4.654 0.000 -9.147) 10.262 49.457 ( -9.095 0.000 -3.002) 9.578 90.120 ( 3.062 0.000 -0.278) 3.074 90.516 ( -2.685 0.000 1.208) 2.944 90.554 ( -0.064 0.000 -0.797) 0.799 90.573 ( 0.087 0.000 -0.161) 0.183 90.587 ( -0.098 0.000 -0.113) 0.150 90.685 ( 0.688 0.000 0.539) 0.874 91.763 ( 32.195 0.000 -16.006) 35.954 93.655 ( -20.255 0.000 -1.853) 20.340 ======================= Grid point 165 (34/105) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 11.034 0.000 9.810) 14.764 1.269 ( 13.627 0.000 4.334) 14.299 1.562 ( 3.191 0.000 10.010) 10.507 1.894 ( -7.003 0.000 -0.386) 7.014 2.559 ( 6.112 0.000 2.554) 6.624 2.677 ( 6.300 0.000 1.432) 6.461 4.668 ( 5.271 0.000 6.026) 8.006 5.055 ( -4.671 0.000 5.029) 6.864 5.224 ( 4.805 0.000 -0.456) 4.827 5.537 ( -4.809 0.000 -0.475) 4.833 5.755 ( 8.187 0.000 -7.883) 11.365 6.541 ( -12.398 0.000 -7.199) 14.337 11.881 ( 0.466 0.000 -1.996) 2.050 11.923 ( -1.233 0.000 -0.362) 1.285 12.113 ( 6.169 0.000 -3.187) 6.944 12.321 ( -0.233 0.000 -2.713) 2.723 12.527 ( 7.018 0.000 -1.186) 7.117 12.961 ( -6.524 0.000 2.220) 6.891 41.236 ( 4.736 0.000 4.545) 6.564 41.593 ( -5.489 0.000 2.947) 6.230 41.608 ( 2.847 0.000 0.953) 3.002 41.746 ( -1.317 0.000 2.321) 2.669 41.782 ( 3.897 0.000 -0.488) 3.927 41.983 ( -3.507 0.000 -1.463) 3.800 48.533 ( 10.087 0.000 0.061) 10.088 48.730 ( 2.272 0.000 -8.612) 8.907 48.983 ( -5.448 0.000 -8.738) 10.297 49.248 ( -11.869 0.000 -1.909) 12.022 90.190 ( 4.047 0.000 -0.669) 4.102 90.449 ( -3.959 0.000 0.152) 3.962 90.567 ( 1.395 0.000 -0.895) 1.657 90.575 ( 0.134 0.000 -0.097) 0.165 90.585 ( -0.141 0.000 -0.074) 0.159 90.684 ( -0.899 0.000 0.176) 0.916 92.304 ( 23.100 0.000 -14.044) 27.034 93.292 ( -16.674 0.000 -2.950) 16.932 ======================= Grid point 166 (35/105) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 9.329 0.000 8.630) 12.709 1.521 ( 11.901 0.000 2.095) 12.084 1.539 ( -4.958 0.000 8.685) 10.000 1.731 ( -9.528 0.000 0.608) 9.548 2.679 ( 5.445 0.000 2.017) 5.807 2.740 ( -0.165 0.000 1.020) 1.033 4.793 ( 7.234 0.000 5.955) 9.370 4.937 ( -7.052 0.000 6.217) 9.401 5.326 ( 5.495 0.000 -0.429) 5.512 5.435 ( -5.494 0.000 -0.443) 5.511 5.973 ( 13.585 0.000 -8.842) 16.209 6.263 ( -15.215 0.000 -8.097) 17.235 11.891 ( 0.541 0.000 -1.562) 1.653 11.904 ( -0.798 0.000 -1.008) 1.286 12.223 ( 4.811 0.000 -3.314) 5.842 12.295 ( -2.501 0.000 -3.153) 4.024 12.672 ( 7.671 0.000 -0.489) 7.686 12.822 ( -7.523 0.000 0.718) 7.557 41.343 ( 6.098 0.000 4.212) 7.411 41.470 ( -6.638 0.000 3.719) 7.609 41.664 ( 2.727 0.000 1.399) 3.065 41.712 ( -2.124 0.000 1.865) 2.826 41.856 ( 3.503 0.000 -0.418) 3.528 41.920 ( -3.122 0.000 -0.602) 3.179 48.754 ( 12.203 0.000 -0.184) 12.205 48.790 ( 3.823 0.000 -8.349) 9.183 48.878 ( -5.076 0.000 -8.409) 9.822 49.003 ( -12.906 0.000 -0.878) 12.935 90.275 ( 4.540 0.000 -0.832) 4.616 90.365 ( -4.523 0.000 -0.588) 4.561 90.578 ( 0.165 0.000 -0.055) 0.174 90.581 ( -0.167 0.000 -0.049) 0.174 90.605 ( 2.336 0.000 -0.762) 2.457 90.652 ( -2.217 0.000 -0.331) 2.242 92.688 ( 16.751 0.000 -9.793) 19.404 92.990 ( -14.692 0.000 -6.029) 15.880 ======================= Grid point 172 (36/105) ======================= q-point: ( 0.11 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 5.816 5.816 15.200) 17.283 0.894 ( 8.304 8.304 11.759) 16.618 1.299 ( 10.124 10.124 14.632) 20.472 2.155 ( 1.524 1.524 -1.416) 2.579 2.200 ( 5.236 5.236 -2.299) 7.753 2.530 ( 0.127 0.127 8.060) 8.062 4.566 ( 0.286 0.286 7.648) 7.658 4.965 ( -4.946 -4.946 1.306) 7.115 5.198 ( 2.877 2.877 -0.144) 4.072 5.610 ( -4.251 -4.251 -1.626) 6.228 5.696 ( 1.908 1.908 -0.730) 2.795 6.814 ( 2.957 2.957 -6.848) 8.023 11.875 ( 0.546 0.546 -2.864) 2.966 11.926 ( 3.202 3.202 -2.353) 5.103 11.966 ( -1.626 -1.626 0.619) 2.382 12.299 ( 1.298 1.298 -0.989) 2.085 12.347 ( 3.540 3.540 -2.327) 5.521 13.123 ( -2.322 -2.322 4.332) 5.436 41.126 ( 1.213 1.213 4.747) 5.047 41.486 ( -0.912 -0.912 0.393) 1.348 41.646 ( 5.692 5.692 -1.842) 8.258 41.722 ( -2.482 -2.482 2.876) 4.537 41.791 ( 0.349 0.349 3.530) 3.565 42.133 ( -2.883 -2.883 -4.006) 5.716 48.288 ( 2.953 2.953 -0.281) 4.186 48.692 ( 0.577 0.577 -9.221) 9.257 49.130 ( -2.845 -2.845 -9.329) 10.160 49.552 ( -4.439 -4.439 -3.552) 7.212 90.088 ( 1.566 1.566 -0.085) 2.216 90.497 ( -1.789 -1.789 2.588) 3.619 90.546 ( -1.624 -1.624 0.898) 2.466 90.589 ( 0.528 0.528 0.500) 0.898 90.598 ( 0.910 0.910 0.047) 1.288 90.715 ( 1.136 1.136 -2.891) 3.307 91.367 ( 25.542 25.542 -12.400) 38.191 93.895 ( -14.096 -14.096 -3.539) 20.246 ======================= Grid point 173 (37/105) ======================= q-point: ( 0.22 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 11.784 1.672 12.525) 17.278 1.071 ( 9.840 4.830 10.722) 15.334 1.519 ( 10.337 9.469 8.871) 16.589 2.085 ( -5.350 6.502 -1.027) 8.483 2.410 ( 11.297 -0.359 -2.242) 11.523 2.554 ( 3.049 0.359 6.566) 7.248 4.586 ( 1.957 -0.529 6.281) 6.600 4.918 ( 0.164 -11.246 2.364) 11.493 5.200 ( -2.348 -0.149 4.302) 4.903 5.514 ( -5.415 -7.333 -2.253) 9.390 5.768 ( 5.711 8.005 -4.275) 10.722 6.814 ( -3.654 6.723 -9.289) 12.035 11.882 ( 0.265 0.707 -2.782) 2.883 11.932 ( -1.647 -1.709 0.164) 2.379 12.018 ( 5.830 2.764 -2.480) 6.913 12.329 ( 1.507 1.618 -1.276) 2.552 12.436 ( 5.295 3.342 -2.599) 6.780 13.056 ( -4.433 -1.774 3.307) 5.808 41.164 ( 2.652 0.510 4.793) 5.501 41.490 ( 1.064 -3.621 0.547) 3.813 41.663 ( -3.362 -2.571 2.704) 5.022 41.728 ( -0.109 -0.098 0.681) 0.696 41.803 ( 3.102 4.762 0.999) 5.770 42.082 ( -1.949 1.775 -1.943) 3.275 48.374 ( 5.715 1.015 -0.455) 5.822 48.713 ( 1.675 1.468 -8.408) 8.698 49.052 ( -4.975 -3.241 -8.956) 10.745 49.427 ( -8.118 -3.001 -2.818) 9.102 90.133 ( 2.988 1.416 -0.496) 3.343 90.493 ( 1.001 -1.950 2.566) 3.375 90.503 ( -2.650 -1.616 0.169) 3.108 90.589 ( -0.141 1.177 0.427) 1.260 90.622 ( 1.005 1.116 -0.232) 1.520 90.708 ( -1.260 1.061 -2.633) 3.106 91.916 ( 27.441 14.447 -15.969) 34.882 93.576 ( -16.755 -7.344 -1.763) 18.379 ======================= Grid point 174 (38/105) ======================= q-point: ( 0.33 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 11.429 0.705 9.274) 14.735 1.279 ( 11.020 1.213 8.472) 13.953 1.651 ( 2.815 7.657 6.348) 10.337 1.960 ( -7.345 5.727 -0.222) 9.316 2.583 ( 6.881 2.676 1.229) 7.485 2.665 ( 6.649 -0.646 1.272) 6.800 4.651 ( 4.815 -1.711 4.967) 7.126 4.952 ( 2.101 -10.688 3.252) 11.367 5.131 ( -3.523 -5.213 5.550) 8.390 5.397 ( -6.439 -10.586 -1.453) 12.475 5.923 ( 10.066 12.602 -7.506) 17.790 6.672 ( -10.385 10.532 -9.661) 17.667 11.886 ( 0.127 0.299 -2.401) 2.422 11.906 ( -0.997 -1.499 -0.469) 1.860 12.140 ( 6.267 2.784 -2.809) 7.411 12.347 ( 0.077 2.254 -2.101) 3.082 12.551 ( 6.393 2.406 -2.101) 7.147 12.952 ( -6.064 -0.966 1.862) 6.416 41.232 ( 4.276 -0.401 4.724) 6.384 41.520 ( 1.577 -5.043 0.867) 5.355 41.579 ( -4.989 -2.531 3.286) 6.488 41.680 ( -3.098 -5.178 1.830) 6.305 41.891 ( 4.615 8.073 -0.250) 9.302 42.054 ( -1.196 5.806 -0.366) 5.939 48.508 ( 7.742 -2.130 -1.379) 8.147 48.764 ( 3.725 3.036 -6.917) 8.422 48.941 ( -6.225 -4.122 -8.266) 11.139 49.244 ( -10.249 -0.628 -2.035) 10.468 90.202 ( 3.866 1.149 -0.880) 4.128 90.440 ( -3.614 -0.949 -0.521) 3.773 90.529 ( 2.343 -1.054 1.566) 3.009 90.587 ( -0.063 0.870 0.155) 0.885 90.629 ( -0.330 1.949 -1.305) 2.368 90.679 ( -1.575 -0.633 -0.903) 1.923 92.391 ( 20.754 8.386 -13.294) 26.035 93.271 ( -14.239 -1.912 -3.248) 14.729 ======================= Grid point 175 (39/105) ======================= q-point: ( 0.44 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 8.075 -0.264 8.164) 11.486 1.453 ( 3.903 -2.158 7.727) 8.922 1.673 ( 2.380 8.058 3.590) 9.137 1.801 ( -8.521 6.000 1.062) 10.475 2.702 ( 4.747 2.596 1.013) 5.504 2.745 ( 0.890 0.853 0.219) 1.252 4.772 ( 7.254 -2.178 4.901) 9.021 4.913 ( -6.195 -2.439 5.545) 8.664 5.144 ( 4.939 -14.207 2.020) 15.176 5.266 ( -6.782 -13.310 0.275) 14.941 6.156 ( 13.387 14.273 -9.147) 21.600 6.429 ( -13.804 13.308 -9.646) 21.464 11.888 ( 0.111 -0.322 -1.854) 1.885 11.892 ( -0.394 -0.981 -1.184) 1.587 12.252 ( 4.880 2.842 -2.986) 6.389 12.325 ( -2.421 2.722 -2.771) 4.577 12.684 ( 7.053 1.180 -1.078) 7.232 12.823 ( -6.977 0.032 0.304) 6.984 41.331 ( 5.741 -1.232 4.417) 7.347 41.452 ( -6.339 -1.799 3.828) 7.620 41.572 ( 2.399 -6.276 1.282) 6.840 41.623 ( -2.720 -6.428 1.524) 7.144 41.971 ( 3.413 8.571 0.226) 9.228 42.024 ( -2.034 7.929 0.292) 8.190 48.665 ( 7.961 -5.323 -3.961) 10.364 48.811 ( -6.962 -5.443 -6.871) 11.194 48.868 ( 7.079 4.341 -4.300) 9.351 49.040 ( -10.056 2.503 -2.109) 10.575 90.281 ( 4.199 0.606 -1.100) 4.383 90.363 ( -4.100 -0.177 -1.017) 4.228 90.575 ( 1.864 0.098 0.604) 1.962 90.588 ( 0.107 0.801 -0.211) 0.835 90.620 ( 0.012 0.739 -1.260) 1.461 90.645 ( -1.918 -0.642 -0.091) 2.025 92.739 ( 15.179 4.950 -9.358) 18.506 93.009 ( -12.961 1.944 -6.027) 14.426 ======================= Grid point 182 (40/105) ======================= q-point: ( 0.22 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 7.942 7.942 12.592) 16.874 1.181 ( 6.498 6.498 10.671) 14.083 1.706 ( 7.759 7.759 4.993) 12.056 2.153 ( -1.676 -1.676 0.083) 2.372 2.478 ( 8.363 8.363 -3.539) 12.346 2.590 ( 3.800 3.800 4.601) 7.075 4.576 ( -0.311 -0.311 3.348) 3.377 4.756 ( -4.066 -4.066 7.121) 9.153 5.151 ( -4.289 -4.289 7.596) 9.721 5.356 ( -8.656 -8.656 -3.140) 12.638 5.953 ( 10.698 10.698 -6.420) 16.435 6.904 ( 1.307 1.307 -11.960) 12.102 11.887 ( -0.517 -0.517 -2.120) 2.242 11.902 ( -0.877 -0.877 -1.301) 1.797 12.101 ( 5.476 5.476 -2.081) 8.020 12.365 ( 1.916 1.916 -0.529) 2.761 12.518 ( 4.735 4.735 -3.990) 7.794 13.004 ( -3.431 -3.431 2.299) 5.369 41.182 ( 1.429 1.429 5.031) 5.422 41.443 ( -1.190 -1.190 0.939) 1.927 41.598 ( -3.521 -3.521 2.454) 5.552 41.668 ( -4.989 -4.989 2.605) 7.522 41.930 ( 6.867 6.867 -0.403) 9.720 42.129 ( 2.698 2.698 -0.232) 3.823 48.406 ( 2.335 2.335 -1.519) 3.635 48.758 ( 3.097 3.097 -6.726) 8.026 48.962 ( -5.748 -5.748 -8.361) 11.661 49.342 ( -5.492 -5.492 -2.376) 8.122 90.174 ( 2.658 2.658 -0.940) 3.875 90.465 ( -2.341 -2.341 -0.738) 3.393 90.490 ( 1.512 1.512 3.268) 3.906 90.601 ( -0.085 -0.085 1.180) 1.186 90.645 ( 1.398 1.398 -0.137) 1.981 90.698 ( -1.901 -1.901 -4.147) 4.943 92.258 ( 18.671 18.671 -14.461) 30.106 93.404 ( -9.363 -9.363 -2.411) 13.458 ======================= Grid point 183 (41/105) ======================= q-point: ( 0.33 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 9.501 3.874 9.649) 14.085 1.321 ( 7.424 3.064 9.524) 12.458 1.791 ( 1.287 5.202 4.165) 6.787 2.055 ( -6.962 2.300 1.508) 7.486 2.668 ( 9.049 5.792 -3.129) 11.191 2.699 ( 6.485 5.404 0.882) 8.487 4.592 ( 2.781 -4.562 0.851) 5.410 4.759 ( 3.375 -5.860 8.728) 11.041 5.043 ( -6.638 -4.366 7.574) 10.977 5.178 ( -9.206 -11.371 -1.993) 14.766 6.182 ( 12.521 13.356 -8.464) 20.169 6.854 ( -6.129 6.663 -12.355) 15.317 11.873 ( -0.479 -1.264 -1.000) 1.681 11.892 ( -0.479 -0.082 -2.816) 2.858 12.218 ( 6.058 4.953 -2.187) 8.125 12.395 ( 0.840 2.407 -0.844) 2.686 12.614 ( 4.995 3.755 -3.993) 7.416 12.924 ( -4.732 -1.908 0.816) 5.167 41.224 ( 2.915 -0.278 5.195) 5.964 41.438 ( 0.581 -3.019 1.258) 3.322 41.520 ( -4.998 -3.199 3.073) 6.683 41.567 ( -4.364 -6.101 2.565) 7.927 42.053 ( 5.532 8.016 0.317) 9.745 42.174 ( 1.552 5.868 0.835) 6.127 48.468 ( 4.055 -1.572 -2.933) 5.245 48.834 ( -7.057 -6.391 -7.334) 12.018 48.835 ( 4.787 3.991 -4.741) 7.831 49.218 ( -6.935 -2.014 -2.031) 7.502 90.233 ( 3.203 1.939 -1.429) 4.008 90.413 ( -2.843 -1.724 -1.656) 3.714 90.540 ( 3.124 1.968 2.426) 4.418 90.594 ( -0.410 -0.355 0.872) 1.026 90.647 ( -2.579 -1.723 -3.639) 4.781 90.668 ( 0.285 1.345 0.327) 1.413 92.602 ( 15.727 12.136 -11.315) 22.861 93.228 ( -8.503 -2.197 -4.064) 9.677 ======================= Grid point 184 (42/105) ======================= q-point: ( 0.44 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 6.002 1.099 7.752) 9.865 1.435 ( 2.630 0.181 8.355) 8.761 1.807 ( 2.209 4.801 3.697) 6.450 1.909 ( -7.290 3.651 2.932) 8.665 2.794 ( 3.561 6.815 -1.969) 7.937 2.801 ( 2.889 5.596 -1.950) 6.593 4.698 ( 7.693 -5.899 0.681) 9.719 4.837 ( 0.058 -4.970 5.471) 7.391 4.907 ( -2.909 -8.291 4.830) 10.027 5.010 ( -7.676 -11.422 3.445) 14.186 6.437 ( 13.101 13.392 -10.350) 21.403 6.680 ( -11.178 10.967 -11.700) 19.548 11.871 ( 0.291 -0.910 -1.624) 1.885 11.881 ( -0.607 -0.430 -2.364) 2.478 12.325 ( 4.522 4.279 -2.210) 6.606 12.388 ( -1.760 3.344 -1.699) 4.143 12.716 ( 5.382 1.977 -2.697) 6.337 12.823 ( -5.426 -0.041 -0.926) 5.505 41.298 ( 4.665 -1.957 5.027) 7.132 41.404 ( -5.855 -3.031 4.325) 7.885 41.464 ( 1.572 -4.459 1.630) 5.001 41.504 ( -2.464 -5.287 1.885) 6.130 42.142 ( 3.352 8.367 0.990) 9.068 42.182 ( -0.775 7.701 1.202) 7.833 48.565 ( 5.846 -4.648 -4.463) 8.700 48.693 ( -7.051 -6.239 -5.982) 11.154 48.945 ( 6.304 3.469 -3.106) 7.837 49.078 ( -7.143 1.286 -2.195) 7.582 90.296 ( 3.142 0.728 -1.885) 3.736 90.356 ( -2.987 -0.685 -2.073) 3.699 90.580 ( 0.631 -0.483 0.210) 0.822 90.600 ( -1.228 -0.776 -1.586) 2.150 90.615 ( 2.120 0.756 0.658) 2.345 90.657 ( -1.452 2.021 0.450) 2.529 92.868 ( 11.485 7.649 -8.284) 16.095 93.063 ( -8.770 3.340 -6.010) 11.143 ======================= Grid point 192 (43/105) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 5.536 5.536 8.719) 11.718 1.393 ( 3.957 3.957 8.512) 10.186 1.842 ( 0.604 0.604 4.245) 4.331 2.028 ( -4.306 -4.306 4.052) 7.314 2.814 ( 8.307 8.307 -4.757) 12.674 2.845 ( 7.885 7.885 -2.413) 11.409 4.518 ( -1.235 -1.235 0.241) 1.763 4.728 ( 1.336 1.336 9.365) 9.554 4.955 ( -4.940 -4.940 8.361) 10.895 4.955 ( -11.082 -11.082 -2.700) 15.903 6.437 ( 12.482 12.482 -10.012) 20.293 6.913 ( -0.677 -0.677 -13.224) 13.259 11.857 ( -0.316 -0.316 -1.415) 1.483 11.886 ( -0.555 -0.555 -3.096) 3.194 12.321 ( 5.147 5.147 -1.743) 7.484 12.435 ( 1.474 1.474 -0.126) 2.088 12.688 ( 3.651 3.651 -5.092) 7.252 12.878 ( -2.685 -2.685 -0.827) 3.886 41.227 ( 0.808 0.808 5.710) 5.823 41.402 ( -0.823 -0.823 1.645) 2.015 41.441 ( -5.704 -5.704 4.414) 9.195 41.468 ( -2.855 -2.855 2.214) 4.605 42.194 ( 6.111 6.111 1.137) 8.717 42.270 ( 3.731 3.731 1.613) 5.517 48.455 ( 0.476 0.476 -3.850) 3.909 48.701 ( -6.820 -6.820 -6.333) 11.538 48.918 ( 4.354 4.354 -3.181) 6.931 49.165 ( -3.365 -3.365 -1.853) 5.107 90.272 ( 1.909 1.909 -2.233) 3.503 90.374 ( -2.113 -2.113 -2.661) 4.001 90.577 ( -0.995 -0.995 1.199) 1.848 90.591 ( 0.567 0.567 0.316) 0.862 90.605 ( 0.406 0.406 -1.141) 1.277 90.698 ( 1.128 1.128 -0.024) 1.596 92.834 ( 10.961 10.961 -8.944) 17.897 93.186 ( -2.270 -2.270 -5.053) 5.986 ======================= Grid point 193 (44/105) ======================= q-point: ( 0.44 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 3.600 2.187 7.475) 8.580 1.453 ( 1.364 1.417 7.641) 7.890 1.854 ( 1.662 0.428 4.912) 5.204 1.926 ( -5.233 -1.494 5.215) 7.537 2.946 ( 4.201 8.393 -4.967) 10.619 2.960 ( 2.904 8.683 -4.370) 10.145 4.568 ( 6.082 -5.627 -0.296) 8.291 4.736 ( -10.109 -8.497 -1.324) 13.272 4.783 ( 3.440 -1.829 8.158) 9.040 4.865 ( -4.484 -4.014 7.908) 9.938 6.665 ( 10.494 9.712 -11.666) 18.454 6.837 ( -6.709 4.965 -12.861) 15.332 11.859 ( 0.485 -0.320 -2.098) 2.177 11.872 ( -0.765 -0.450 -2.746) 2.886 12.407 ( 3.302 3.732 -1.164) 5.117 12.445 ( -0.601 2.329 -0.386) 2.436 12.756 ( 3.343 2.025 -4.569) 6.013 12.820 ( -3.158 -0.243 -2.825) 4.244 41.261 ( 2.731 -1.575 5.864) 6.658 41.335 ( -4.726 -3.728 5.387) 8.078 41.401 ( 0.672 -1.985 1.924) 2.845 41.425 ( -1.698 -2.775 2.116) 3.881 42.286 ( 3.106 6.094 1.753) 7.061 42.312 ( 0.446 5.291 1.929) 5.649 48.491 ( 3.162 -2.764 -4.573) 6.209 48.578 ( -5.564 -5.312 -5.381) 9.388 49.005 ( 4.446 2.623 -2.224) 5.621 49.090 ( -4.181 -0.061 -1.826) 4.562 90.305 ( 1.493 0.142 -3.031) 3.382 90.336 ( -1.750 -1.295 -3.217) 3.884 90.560 ( -0.534 -1.179 0.372) 1.347 90.563 ( -0.926 -1.752 -0.547) 2.056 90.664 ( 2.860 2.962 0.746) 4.184 90.702 ( -0.859 2.104 0.135) 2.277 93.017 ( 7.455 6.993 -7.101) 12.446 93.128 ( -4.035 2.889 -5.962) 7.757 ======================= Grid point 202 (45/105) ======================= q-point: ( 0.44 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 1.526 1.526 7.149) 7.468 1.478 ( 0.652 0.652 7.130) 7.189 1.854 ( 0.282 0.282 5.937) 5.951 1.880 ( -2.347 -2.347 6.231) 7.060 3.081 ( 4.337 4.337 -6.205) 8.725 3.090 ( 3.577 3.577 -6.085) 7.913 4.514 ( 0.431 0.431 -0.018) 0.610 4.582 ( -6.176 -6.176 -0.653) 8.759 4.779 ( 0.848 0.848 7.401) 7.497 4.809 ( -2.081 -2.081 7.289) 7.860 6.814 ( 5.494 5.494 -12.703) 14.891 6.877 ( -0.741 -0.741 -13.160) 13.202 11.858 ( 0.166 0.166 -2.537) 2.548 11.864 ( -0.391 -0.391 -2.790) 2.845 12.462 ( 1.754 1.754 -0.096) 2.482 12.474 ( 0.500 0.500 0.302) 0.768 12.791 ( 1.431 1.431 -5.457) 5.820 12.812 ( -0.703 -0.703 -4.715) 4.819 41.246 ( 0.192 0.192 6.404) 6.410 41.272 ( -2.421 -2.421 6.235) 7.113 41.381 ( -0.256 -0.256 2.118) 2.149 41.389 ( -1.075 -1.075 2.180) 2.658 42.372 ( 2.524 2.524 2.250) 4.220 42.381 ( 1.593 1.593 2.314) 3.230 48.463 ( 0.047 0.047 -4.664) 4.664 48.494 ( -3.041 -3.041 -4.923) 6.537 49.049 ( 1.880 1.880 -1.686) 3.149 49.078 ( -1.095 -1.095 -1.573) 2.207 90.304 ( -0.025 -0.025 -3.827) 3.827 90.312 ( -0.902 -0.902 -3.841) 4.048 90.541 ( -0.414 -0.414 0.326) 0.670 90.543 ( -0.536 -0.536 0.791) 1.096 90.714 ( 1.813 1.813 0.188) 2.570 90.728 ( 0.389 0.389 -0.047) 0.552 93.125 ( 3.789 3.789 -6.288) 8.261 93.160 ( 0.139 0.139 -5.975) 5.978 ======================= Grid point 243 (46/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.000 -0.000 14.138) 14.138 0.946 ( -0.000 0.000 14.138) 14.138 1.503 ( -0.000 0.000 17.236) 17.236 2.050 ( 0.000 0.000 -3.023) 3.023 2.050 ( 0.000 0.000 -3.023) 3.023 2.726 ( -0.000 0.000 9.669) 9.669 4.746 ( -0.000 -0.000 9.371) 9.371 5.055 ( 0.000 0.000 -0.794) 0.794 5.055 ( 0.000 0.000 -0.794) 0.794 5.682 ( 0.000 -0.000 -0.462) 0.462 5.682 ( 0.000 0.000 -0.462) 0.462 6.742 ( -0.000 0.000 0.629) 0.629 11.805 ( 0.000 0.000 -2.918) 2.918 11.805 ( 0.000 0.000 -2.918) 2.918 12.025 ( 0.000 0.000 1.209) 1.209 12.241 ( 0.000 -0.000 -1.650) 1.650 12.241 ( 0.000 0.000 -1.650) 1.650 13.284 ( -0.000 0.000 5.856) 5.856 41.209 ( 0.000 0.000 5.749) 5.749 41.513 ( 0.000 0.000 0.463) 0.463 41.513 ( 0.000 0.000 0.463) 0.463 41.840 ( 0.000 0.000 3.330) 3.330 41.840 ( 0.000 -0.000 3.330) 3.330 42.065 ( -0.000 0.000 -8.192) 8.192 48.215 ( 0.000 0.000 -0.450) 0.450 48.465 ( -0.000 -0.000 -11.518) 11.518 48.971 ( 0.000 0.000 -11.245) 11.245 49.552 ( -0.000 0.000 -4.796) 4.796 90.068 ( 0.000 0.000 0.774) 0.774 90.567 ( -0.000 -0.000 -0.137) 0.137 90.567 ( 0.000 0.000 -0.137) 0.137 90.584 ( 0.000 -0.000 -0.299) 0.299 90.584 ( 0.000 0.000 -0.299) 0.299 90.654 ( 0.000 0.000 0.185) 0.185 90.866 ( -0.000 0.000 9.893) 9.893 93.996 ( -0.000 -0.000 -13.661) 13.661 ======================= Grid point 244 (47/105) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 6.107 0.000 12.471) 13.886 1.043 ( 8.365 0.000 13.401) 15.797 1.546 ( 4.506 0.000 15.237) 15.890 2.031 ( -1.908 0.000 -2.825) 3.409 2.146 ( 9.019 0.000 -3.866) 9.813 2.717 ( -0.726 0.000 9.415) 9.443 4.737 ( -0.628 0.000 8.313) 8.337 5.074 ( 1.934 0.000 -0.753) 2.076 5.080 ( 2.351 0.000 -0.204) 2.360 5.659 ( -2.209 0.000 -0.136) 2.213 5.664 ( -1.881 0.000 -0.465) 1.938 6.715 ( -3.071 0.000 -1.585) 3.456 11.809 ( 0.408 0.000 -2.884) 2.913 11.838 ( 3.327 0.000 -3.039) 4.506 12.002 ( -2.017 0.000 0.849) 2.188 12.249 ( 0.707 0.000 -1.901) 2.029 12.279 ( 3.612 0.000 -1.490) 3.907 13.250 ( -3.385 0.000 5.397) 6.371 41.223 ( 1.463 0.000 5.740) 5.924 41.528 ( 1.536 0.000 0.558) 1.634 41.549 ( 3.433 0.000 -0.019) 3.433 41.833 ( -0.878 0.000 3.464) 3.574 41.836 ( -0.404 0.000 3.229) 3.254 42.037 ( -2.503 0.000 -7.067) 7.497 48.253 ( 3.833 0.000 -0.322) 3.846 48.472 ( 0.670 0.000 -11.316) 11.336 48.946 ( -2.456 0.000 -11.072) 11.341 49.510 ( -4.246 0.000 -4.438) 6.141 90.079 ( 1.180 0.000 0.504) 1.284 90.557 ( -1.011 0.000 -0.407) 1.090 90.568 ( 0.081 0.000 -0.121) 0.145 90.579 ( -1.141 0.000 0.214) 1.161 90.584 ( -0.012 0.000 -0.276) 0.276 90.668 ( 1.121 0.000 -0.151) 1.131 91.075 ( 20.378 0.000 4.508) 20.871 93.861 ( -12.839 0.000 -11.513) 17.245 ======================= Grid point 245 (48/105) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 9.613 0.000 8.895) 13.097 1.215 ( 8.641 0.000 11.759) 14.592 1.665 ( 6.535 0.000 11.009) 12.802 1.974 ( -3.884 0.000 -2.227) 4.477 2.358 ( 11.419 0.000 -4.370) 12.227 2.712 ( 0.715 0.000 8.287) 8.318 4.737 ( 1.069 0.000 6.571) 6.657 5.129 ( 3.630 0.000 -0.654) 3.689 5.138 ( 3.215 0.000 1.883) 3.726 5.607 ( -2.515 0.000 -1.340) 2.850 5.610 ( -3.540 0.000 -0.470) 3.571 6.606 ( -8.315 0.000 -5.202) 9.808 11.820 ( 0.695 0.000 -2.745) 2.832 11.927 ( 5.473 0.000 -3.342) 6.413 11.957 ( -2.332 0.000 0.214) 2.342 12.262 ( 0.488 0.000 -2.495) 2.542 12.373 ( 5.789 0.000 -1.338) 5.942 13.155 ( -6.273 0.000 4.159) 7.527 41.266 ( 2.964 0.000 5.652) 6.382 41.570 ( 2.714 0.000 0.820) 2.835 41.628 ( 3.832 0.000 -0.367) 3.849 41.800 ( -2.317 0.000 3.149) 3.910 41.823 ( -0.986 0.000 2.951) 3.111 41.986 ( -2.330 0.000 -4.281) 4.874 48.363 ( 7.310 0.000 -0.053) 7.310 48.493 ( 1.569 0.000 -10.809) 10.922 48.879 ( -4.210 0.000 -10.667) 11.468 49.390 ( -7.937 0.000 -3.475) 8.665 90.115 ( 2.465 0.000 -0.119) 2.468 90.512 ( -3.704 0.000 -2.315) 4.368 90.560 ( -0.263 0.000 1.560) 1.582 90.571 ( 0.144 0.000 -0.082) 0.166 90.583 ( -0.038 0.000 -0.214) 0.217 90.687 ( 0.549 0.000 -0.128) 0.563 91.569 ( 27.417 0.000 -3.783) 27.676 93.545 ( -18.088 0.000 -8.082) 19.812 ======================= Grid point 246 (49/105) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 10.483 0.000 5.324) 11.757 1.384 ( 8.687 0.000 9.025) 12.526 1.747 ( 0.834 0.000 7.730) 7.775 1.878 ( -5.941 0.000 -1.201) 6.061 2.563 ( 9.159 0.000 -1.995) 9.374 2.748 ( 2.445 0.000 5.239) 5.782 4.792 ( 4.656 0.000 5.557) 7.250 5.168 ( -1.461 0.000 6.030) 6.204 5.214 ( 4.877 0.000 -0.551) 4.908 5.527 ( -4.788 0.000 -0.468) 4.811 5.610 ( 4.401 0.000 -6.102) 7.523 6.389 ( -13.563 0.000 -7.363) 15.433 11.835 ( 0.882 0.000 -2.436) 2.591 11.914 ( -1.987 0.000 -0.512) 2.052 12.042 ( 5.903 0.000 -3.670) 6.951 12.260 ( -0.840 0.000 -3.157) 3.267 12.503 ( 7.482 0.000 -1.066) 7.557 13.010 ( -8.245 0.000 2.504) 8.617 41.339 ( 4.375 0.000 5.342) 6.905 41.630 ( 3.292 0.000 1.199) 3.503 41.645 ( -3.181 0.000 1.941) 3.726 41.789 ( 2.314 0.000 0.853) 2.466 41.796 ( -1.777 0.000 2.554) 3.112 41.948 ( -1.731 0.000 -1.604) 2.359 48.535 ( 10.047 0.000 0.077) 10.047 48.535 ( 2.743 0.000 -10.244) 10.605 48.787 ( -5.011 0.000 -10.211) 11.374 49.206 ( -10.594 0.000 -2.207) 10.821 90.174 ( 3.463 0.000 -0.908) 3.580 90.427 ( -4.669 0.000 -2.676) 5.382 90.568 ( 1.027 0.000 0.949) 1.398 90.574 ( 0.177 0.000 -0.046) 0.183 90.582 ( -0.081 0.000 -0.137) 0.159 90.682 ( -1.111 0.000 -0.202) 1.129 92.083 ( 24.143 0.000 -7.426) 25.259 93.190 ( -17.609 0.000 -6.568) 18.794 ======================= Grid point 247 (50/105) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 8.385 0.000 6.895) 10.856 1.568 ( 9.665 0.000 2.453) 9.972 1.696 ( -5.527 0.000 6.386) 8.446 1.742 ( -7.970 0.000 0.320) 7.976 2.710 ( 5.604 0.000 0.697) 5.647 2.773 ( -0.689 0.000 2.317) 2.418 4.916 ( 7.702 0.000 5.674) 9.566 5.072 ( -7.413 0.000 6.674) 9.974 5.317 ( 5.517 0.000 -0.486) 5.539 5.426 ( -5.480 0.000 -0.466) 5.499 5.794 ( 13.435 0.000 -8.203) 15.742 6.092 ( -15.981 0.000 -8.178) 17.952 11.855 ( 1.118 0.000 -1.932) 2.233 11.880 ( -1.507 0.000 -1.263) 1.966 12.149 ( 4.811 0.000 -3.821) 6.144 12.225 ( -2.852 0.000 -3.650) 4.632 12.663 ( 8.701 0.000 -0.365) 8.708 12.839 ( -9.051 0.000 0.875) 9.093 41.436 ( 5.443 0.000 4.678) 7.176 41.547 ( -5.735 0.000 3.645) 6.795 41.695 ( 3.212 0.000 1.640) 3.606 41.753 ( -2.615 0.000 2.102) 3.355 41.852 ( 3.358 0.000 0.084) 3.359 41.909 ( -2.385 0.000 -0.316) 2.406 48.601 ( 3.975 0.000 -9.889) 10.658 48.689 ( -4.862 0.000 -9.892) 11.023 48.750 ( 11.665 0.000 -0.207) 11.667 48.983 ( -11.880 0.000 -1.012) 11.923 90.249 ( 4.161 0.000 -1.775) 4.523 90.335 ( -4.609 0.000 -2.478) 5.233 90.577 ( 0.171 0.000 -0.038) 0.176 90.580 ( -0.133 0.000 -0.071) 0.151 90.600 ( 2.164 0.000 0.266) 2.180 90.646 ( -2.345 0.000 -0.137) 2.349 92.507 ( 19.208 0.000 -7.645) 20.674 92.855 ( -16.886 0.000 -6.835) 18.217 ======================= Grid point 253 (51/105) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 5.447 5.447 13.828) 15.829 1.121 ( 7.092 7.092 10.890) 14.805 1.588 ( 4.449 4.449 13.073) 14.508 2.107 ( 1.850 1.850 -3.252) 4.174 2.139 ( 4.520 4.520 -3.804) 7.439 2.709 ( -0.629 -0.629 9.081) 9.124 4.720 ( -1.488 -1.488 6.714) 7.036 5.009 ( -1.952 -1.952 3.440) 4.410 5.173 ( 4.847 4.847 -2.010) 7.144 5.573 ( -5.365 -5.365 -1.852) 7.810 5.706 ( 1.186 1.186 1.326) 2.138 6.704 ( -1.497 -1.497 -4.122) 4.634 11.811 ( 0.268 0.268 -3.272) 3.294 11.873 ( 3.375 3.375 -2.734) 5.500 11.979 ( -2.025 -2.025 0.606) 2.927 12.277 ( 1.641 1.641 -1.062) 2.552 12.297 ( 2.707 2.707 -2.533) 4.590 13.219 ( -3.176 -3.176 4.943) 6.679 41.235 ( 1.269 1.269 5.770) 6.042 41.497 ( -0.705 -0.705 0.670) 1.201 41.627 ( 5.181 5.181 -0.299) 7.334 41.784 ( -2.696 -2.696 3.094) 4.910 41.862 ( 0.008 0.008 2.954) 2.954 42.030 ( -0.326 -0.326 -5.383) 5.403 48.279 ( 2.636 2.636 -0.714) 3.796 48.485 ( 1.485 1.485 -10.603) 10.809 48.920 ( -2.543 -2.543 -10.906) 11.484 49.473 ( -3.805 -3.805 -4.101) 6.766 90.089 ( 1.127 1.127 0.264) 1.616 90.538 ( -0.765 -0.765 0.998) 1.471 90.550 ( -1.939 -1.939 -0.455) 2.780 90.594 ( 0.366 0.366 -1.386) 1.480 90.596 ( 0.838 0.838 0.152) 1.195 90.670 ( 0.263 0.263 -0.292) 0.472 91.266 ( 18.223 18.223 0.850) 25.785 93.746 ( -10.957 -10.957 -9.944) 18.412 ======================= Grid point 254 (52/105) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 8.412 3.763 11.824) 14.991 1.272 ( 7.886 5.066 9.435) 13.299 1.704 ( 6.195 4.113 8.727) 11.466 2.050 ( -4.435 6.631 -2.462) 8.348 2.342 ( 11.906 -1.042 -4.358) 12.721 2.705 ( 0.563 -0.619 7.820) 7.865 4.699 ( -0.032 -3.647 4.279) 5.622 5.005 ( 1.450 -5.136 6.271) 8.235 5.252 ( 2.473 4.279 0.598) 4.978 5.459 ( -5.823 -8.431 -2.989) 10.674 5.721 ( 0.956 5.286 -0.169) 5.374 6.635 ( -5.982 2.209 -8.094) 10.305 11.819 ( 0.512 -0.052 -3.305) 3.345 11.934 ( -2.217 -1.926 0.079) 2.938 11.963 ( 5.452 3.388 -2.847) 7.022 12.296 ( 0.576 3.028 -1.928) 3.635 12.385 ( 5.634 1.305 -2.230) 6.198 13.129 ( -5.907 -2.602 3.722) 7.451 41.274 ( 2.635 0.739 5.781) 6.396 41.504 ( 1.272 -3.210 0.864) 3.560 41.708 ( -0.006 2.075 1.079) 2.339 41.742 ( 0.020 -2.226 1.738) 2.824 41.840 ( -0.701 1.273 1.368) 1.996 42.037 ( 0.861 4.379 -1.723) 4.784 48.350 ( 4.386 -0.797 -2.471) 5.097 48.535 ( 3.800 3.842 -8.088) 9.727 48.850 ( -4.435 -2.844 -10.479) 11.729 49.364 ( -7.098 -2.543 -3.211) 8.195 90.125 ( 2.416 1.008 -0.320) 2.637 90.492 ( -3.723 -1.905 -1.502) 4.444 90.538 ( 0.663 -0.667 1.350) 1.646 90.593 ( -0.380 0.364 -2.734) 2.784 90.601 ( -0.246 1.672 0.607) 1.795 90.679 ( 0.514 -0.534 0.631) 0.973 91.709 ( 24.745 13.378 -4.952) 28.562 93.475 ( -15.545 -6.631 -7.403) 18.450 ======================= Grid point 255 (53/105) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 8.691 1.660 8.886) 12.540 1.435 ( 8.771 3.789 6.961) 11.822 1.779 ( 0.630 3.384 5.647) 6.614 1.947 ( -5.947 6.347 -1.074) 8.763 2.561 ( 9.794 -0.003 -2.832) 10.195 2.736 ( 2.246 -0.947 4.906) 5.479 4.736 ( 4.013 -5.529 3.040) 7.477 5.057 ( 3.092 -6.457 6.889) 9.935 5.225 ( -5.041 -2.885 2.881) 6.484 5.375 ( -2.946 -8.485 -0.378) 8.990 5.780 ( 5.956 10.902 -5.919) 13.761 6.466 ( -11.047 6.501 -10.192) 16.376 11.830 ( 0.649 -0.441 -2.948) 3.051 11.894 ( -1.794 -1.763 -0.618) 2.590 12.077 ( 5.917 3.469 -3.238) 7.585 12.296 ( -0.786 3.271 -2.823) 4.392 12.511 ( 7.177 0.780 -1.723) 7.422 12.993 ( -7.788 -1.781 2.086) 8.257 41.339 ( 4.001 0.026 5.588) 6.872 41.541 ( 2.200 -4.804 1.158) 5.409 41.646 ( -4.509 -2.197 3.051) 5.871 41.713 ( -2.967 -5.146 1.361) 6.094 41.895 ( 4.690 8.145 0.407) 9.407 42.049 ( 0.100 7.448 0.164) 7.450 48.442 ( 4.805 -4.176 -5.756) 8.583 48.642 ( 7.099 5.639 -4.114) 9.956 48.752 ( -5.422 -3.392 -9.891) 11.779 49.201 ( -9.385 -0.587 -2.123) 9.640 90.181 ( 3.273 0.740 -1.091) 3.528 90.411 ( -4.325 -1.573 -2.508) 5.241 90.563 ( 1.744 0.234 1.241) 2.153 90.583 ( -0.467 -0.383 -2.623) 2.692 90.593 ( -0.548 1.247 0.531) 1.462 90.679 ( -0.751 -0.097 0.783) 1.089 92.177 ( 22.098 9.028 -7.499) 25.022 93.169 ( -15.254 -1.914 -6.312) 16.619 ======================= Grid point 256 (54/105) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 7.290 -0.320 6.604) 9.842 1.591 ( 5.052 0.709 5.728) 7.670 1.746 ( -1.693 5.431 3.201) 6.528 1.820 ( -6.704 6.984 0.825) 9.715 2.711 ( 5.250 0.267 -0.378) 5.270 2.763 ( -0.194 -0.629 1.700) 1.823 4.855 ( 7.802 -6.182 2.846) 10.353 5.019 ( -7.806 -5.275 3.999) 10.235 5.202 ( 4.296 -8.914 3.843) 10.615 5.301 ( -4.808 -8.656 3.575) 10.527 5.961 ( 11.908 12.639 -9.624) 19.853 6.218 ( -13.599 10.371 -10.576) 20.108 11.845 ( 0.841 -0.893 -2.303) 2.610 11.865 ( -1.234 -1.368 -1.474) 2.359 12.185 ( 4.821 3.456 -3.490) 6.882 12.261 ( -2.840 3.401 -3.382) 5.574 12.664 ( 8.278 0.042 -0.858) 8.322 12.830 ( -8.575 -0.852 0.452) 8.629 41.429 ( 5.093 -0.697 5.004) 7.174 41.532 ( -4.998 -1.494 3.865) 6.492 41.602 ( 2.206 -5.928 1.599) 6.524 41.655 ( -2.873 -6.336 1.569) 7.131 41.980 ( 3.686 9.274 0.660) 10.001 42.034 ( -1.742 8.979 0.737) 9.176 48.539 ( 5.120 -4.791 -8.077) 10.696 48.643 ( -5.537 -4.138 -9.172) 11.485 48.808 ( 9.565 4.405 -1.705) 10.668 49.005 ( -10.288 1.875 -1.378) 10.548 90.250 ( 3.745 0.098 -1.966) 4.231 90.327 ( -4.112 -0.815 -2.615) 4.941 90.577 ( 0.013 -0.484 -1.197) 1.291 90.582 ( -0.471 0.207 -0.251) 0.572 90.605 ( 2.332 0.751 0.541) 2.509 90.650 ( -2.051 0.572 0.634) 2.221 92.564 ( 17.465 5.571 -7.451) 19.789 92.876 ( -14.949 2.158 -6.641) 16.499 ======================= Grid point 263 (55/105) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 6.172 6.172 12.062) 14.889 1.379 ( 5.629 5.629 8.752) 11.830 1.807 ( 5.047 5.047 4.585) 8.483 2.142 ( 0.132 0.132 -1.019) 1.036 2.387 ( 7.644 7.644 -5.395) 12.082 2.701 ( 0.667 0.667 5.994) 6.068 4.622 ( -3.155 -3.155 1.635) 4.752 4.947 ( -0.831 -0.831 10.748) 10.813 5.283 ( -9.127 -9.127 -3.933) 13.494 5.290 ( -0.793 -0.793 5.303) 5.421 5.837 ( 6.942 6.942 -4.320) 10.726 6.655 ( -0.944 -0.944 -12.106) 12.180 11.819 ( 0.044 0.044 -3.747) 3.748 11.893 ( -2.091 -2.091 -0.299) 2.972 12.053 ( 5.520 5.520 -2.556) 8.214 12.354 ( 2.125 2.125 -0.533) 3.052 12.432 ( 3.876 3.876 -4.315) 6.976 13.055 ( -4.882 -4.882 2.542) 7.358 41.297 ( 1.701 1.701 6.061) 6.521 41.465 ( -0.827 -0.827 1.236) 1.701 41.651 ( -3.709 -3.709 2.678) 5.889 41.710 ( -3.769 -3.769 1.331) 5.494 41.932 ( 6.908 6.908 0.372) 9.776 42.127 ( 4.351 4.351 0.378) 6.165 48.346 ( 0.542 0.542 -4.786) 4.847 48.630 ( 5.670 5.670 -5.047) 9.474 48.772 ( -4.964 -4.964 -9.944) 12.173 49.291 ( -4.830 -4.830 -2.542) 7.288 90.155 ( 2.062 2.062 -0.851) 3.038 90.440 ( -3.306 -3.306 -1.758) 4.994 90.545 ( 1.266 1.266 1.531) 2.356 90.584 ( -1.132 -1.132 -5.286) 5.523 90.621 ( 0.076 0.076 0.674) 0.683 90.679 ( 0.554 0.554 2.227) 2.361 92.041 ( 18.986 18.986 -6.872) 27.715 93.311 ( -9.414 -9.414 -6.285) 14.723 ======================= Grid point 264 (56/105) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 6.326 3.791 9.589) 12.098 1.500 ( 6.508 2.748 7.878) 10.581 1.861 ( 0.469 4.000 2.452) 4.715 2.081 ( -5.092 5.567 0.927) 7.601 2.583 ( 10.082 3.021 -5.031) 11.665 2.736 ( 2.574 1.627 2.514) 3.949 4.606 ( 1.943 -6.407 0.705) 6.732 4.964 ( 2.048 -2.958 10.614) 11.207 5.090 ( -9.808 -9.434 -2.609) 13.857 5.244 ( -3.845 -5.467 7.995) 10.421 5.999 ( 9.589 11.175 -9.057) 17.288 6.584 ( -6.271 4.440 -13.708) 15.714 11.821 ( 0.152 -0.496 -3.526) 3.564 11.857 ( -1.449 -1.785 -1.031) 2.520 12.167 ( 5.838 5.407 -2.727) 8.411 12.371 ( -0.272 3.981 -1.560) 4.285 12.533 ( 6.083 1.505 -3.686) 7.270 12.942 ( -6.506 -3.402 0.938) 7.401 41.342 ( 2.912 0.376 6.201) 6.861 41.468 ( 0.928 -2.552 1.561) 3.132 41.582 ( -3.516 -3.659 2.918) 5.854 41.621 ( -4.724 -4.402 2.572) 6.950 42.066 ( 6.221 8.712 0.776) 10.734 42.194 ( 2.275 6.915 1.308) 7.396 48.376 ( 2.527 -2.460 -6.151) 7.091 48.663 ( -5.969 -5.426 -9.135) 12.186 48.753 ( 6.813 5.708 -2.991) 9.378 49.179 ( -6.522 -1.727 -1.814) 6.987 90.201 ( 2.476 1.176 -1.649) 3.199 90.369 ( -3.638 -2.577 -2.641) 5.182 90.561 ( -0.866 -1.598 -4.478) 4.833 90.583 ( 2.417 1.793 1.453) 3.342 90.608 ( -1.213 0.007 0.399) 1.277 90.688 ( 0.009 1.020 1.786) 2.057 92.406 ( 17.420 13.376 -7.513) 23.213 93.124 ( -9.456 -2.455 -5.873) 11.399 ======================= Grid point 265 (57/105) ======================= q-point: ( 0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 4.989 1.183 7.170) 8.815 1.594 ( 1.508 0.081 7.100) 7.259 1.870 ( 2.205 5.751 2.154) 6.525 1.964 ( -6.289 6.283 2.274) 9.176 2.735 ( 4.940 2.659 -3.433) 6.577 2.775 ( 0.575 2.475 -0.981) 2.724 4.700 ( 7.331 -8.437 -0.189) 11.179 4.875 ( -9.833 -8.883 -1.155) 13.301 5.051 ( 4.540 -5.772 9.294) 11.845 5.152 ( -5.295 -6.478 8.844) 12.175 6.206 ( 11.114 11.582 -11.922) 19.995 6.419 ( -10.136 8.950 -13.415) 19.047 11.825 ( 0.346 -0.983 -2.854) 3.038 11.836 ( -0.777 -1.404 -1.959) 2.532 12.272 ( 4.640 5.125 -2.889) 7.493 12.344 ( -2.558 4.692 -2.586) 5.937 12.663 ( 7.068 -0.093 -2.295) 7.432 12.805 ( -7.246 -1.728 -0.746) 7.487 41.411 ( 4.098 -1.006 5.856) 7.218 41.491 ( -0.903 -2.672 3.184) 4.253 41.507 ( -1.797 -3.469 3.395) 5.175 41.546 ( -2.869 -4.678 2.128) 5.886 42.166 ( 3.808 9.170 1.320) 10.016 42.211 ( -0.719 8.566 1.563) 8.737 48.445 ( 4.456 -4.446 -7.183) 9.551 48.546 ( -5.747 -5.376 -8.172) 11.345 48.894 ( 7.441 4.178 -1.804) 8.722 49.041 ( -7.395 1.505 -1.459) 7.687 90.250 ( 2.527 -0.249 -2.561) 3.606 90.303 ( -3.024 -1.635 -3.023) 4.578 90.557 ( 0.537 -1.283 -2.310) 2.697 90.579 ( -1.482 -0.565 -0.480) 1.657 90.633 ( 2.470 2.042 0.968) 3.348 90.673 ( -1.461 1.732 1.161) 2.546 92.708 ( 13.298 8.551 -7.009) 17.294 92.935 ( -10.212 3.582 -6.252) 12.498 ======================= Grid point 273 (58/105) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 4.117 4.117 9.100) 10.803 1.555 ( 3.129 3.129 7.231) 8.478 1.911 ( 1.247 1.247 2.211) 2.828 2.113 ( -2.236 -2.236 3.983) 5.085 2.694 ( 7.477 7.477 -7.039) 12.703 2.800 ( 4.125 4.125 -1.978) 6.160 4.525 ( -1.323 -1.323 0.455) 1.925 4.888 ( -9.446 -9.446 -2.752) 13.640 4.944 ( -0.460 -0.460 10.405) 10.425 5.140 ( -5.232 -5.232 9.485) 12.029 6.212 ( 10.353 10.353 -11.775) 18.789 6.619 ( -1.028 -1.028 -15.106) 15.176 11.812 ( -0.331 -0.331 -3.460) 3.491 11.829 ( -1.112 -1.112 -1.832) 2.414 12.277 ( 5.509 5.509 -2.501) 8.182 12.432 ( 1.731 1.731 -0.081) 2.449 12.577 ( 3.236 3.236 -5.647) 7.269 12.862 ( -4.642 -4.642 -0.696) 6.601 41.357 ( 1.253 1.253 6.811) 7.038 41.439 ( -0.471 -0.471 1.950) 2.061 41.517 ( -2.896 -2.896 2.487) 4.792 41.535 ( -4.244 -4.244 4.686) 7.615 42.221 ( 6.863 6.863 1.440) 9.812 42.307 ( 4.297 4.297 1.982) 6.392 48.350 ( -0.099 -0.099 -6.413) 6.414 48.550 ( -5.803 -5.803 -8.227) 11.620 48.864 ( 5.505 5.505 -1.983) 8.034 49.132 ( -3.085 -3.085 -1.389) 4.578 90.222 ( 0.920 0.920 -2.551) 2.864 90.315 ( -2.833 -2.833 -3.147) 5.095 90.535 ( -0.724 -0.724 -3.516) 3.662 90.593 ( -1.281 -1.281 0.345) 1.844 90.629 ( 2.662 2.662 1.016) 3.899 90.708 ( 0.739 0.739 1.207) 1.596 92.666 ( 12.410 12.410 -7.147) 18.950 93.074 ( -2.788 -2.788 -5.721) 6.948 ======================= Grid point 274 (59/105) ======================= q-point: ( 0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 2.617 2.179 7.546) 8.279 1.604 ( 0.936 0.957 7.080) 7.206 1.943 ( 2.927 1.829 3.508) 4.921 2.029 ( -5.231 0.303 4.617) 6.983 2.823 ( 4.685 5.884 -6.984) 10.264 2.859 ( 1.060 5.307 -5.388) 7.637 4.561 ( 4.900 -5.089 -0.264) 7.069 4.701 ( -8.823 -8.221 -1.868) 12.203 4.972 ( 2.724 -2.475 9.891) 10.554 5.044 ( -4.418 -4.548 9.311) 11.265 6.401 ( 8.822 8.246 -13.761) 18.309 6.548 ( -5.864 4.093 -14.935) 16.559 11.809 ( 0.006 -0.656 -3.059) 3.129 11.813 ( -0.478 -0.857 -2.620) 2.797 12.374 ( 4.095 4.920 -2.097) 6.736 12.432 ( -1.670 3.923 -1.043) 4.390 12.661 ( 5.016 -0.092 -4.532) 6.761 12.763 ( -5.280 -2.486 -2.567) 6.375 41.394 ( 2.501 -0.650 6.909) 7.377 41.444 ( 0.885 -1.639 2.286) 2.949 41.454 ( -3.556 -2.376 5.924) 7.306 41.473 ( -1.957 -2.709 2.602) 4.236 42.325 ( 3.536 6.776 2.004) 7.901 42.355 ( 0.502 5.888 2.217) 6.311 48.373 ( 2.506 -2.646 -6.774) 7.692 48.445 ( -4.691 -4.659 -7.386) 9.913 48.968 ( 5.036 3.271 -1.327) 6.150 49.059 ( -4.239 0.310 -1.148) 4.402 90.239 ( 0.933 -0.806 -3.333) 3.554 90.266 ( -1.955 -2.000 -3.499) 4.479 90.537 ( 0.890 -0.553 -1.662) 1.965 90.564 ( -1.599 -0.856 -0.313) 1.841 90.679 ( 2.208 2.344 0.582) 3.273 90.709 ( -0.762 1.607 0.621) 1.884 92.874 ( 8.600 7.808 -6.518) 13.319 93.004 ( -4.795 3.008 -5.969) 8.226 ======================= Grid point 283 (60/105) ======================= q-point: ( 0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 1.249 1.249 7.666) 7.866 1.625 ( 0.749 0.749 7.230) 7.308 1.965 ( 1.190 1.190 4.685) 4.978 2.002 ( -2.270 -2.270 5.318) 6.212 2.927 ( 3.613 3.613 -8.904) 10.266 2.942 ( 2.182 2.182 -8.386) 8.936 4.513 ( 0.237 0.237 -0.064) 0.341 4.567 ( -5.092 -5.092 -0.777) 7.243 4.949 ( 0.113 0.113 8.952) 8.954 4.975 ( -2.436 -2.436 8.715) 9.371 6.528 ( 4.623 4.623 -14.947) 16.314 6.581 ( -0.671 -0.671 -15.374) 15.403 11.801 ( -0.174 -0.174 -3.099) 3.109 11.802 ( -0.319 -0.319 -3.068) 3.101 12.454 ( 3.050 3.050 -0.745) 4.377 12.481 ( 0.657 0.657 0.372) 1.000 12.669 ( 1.292 1.292 -6.254) 6.515 12.711 ( -2.673 -2.673 -4.816) 6.122 41.391 ( 0.438 0.438 7.556) 7.581 41.412 ( -1.734 -1.734 7.306) 7.706 41.428 ( -0.120 -0.120 2.445) 2.451 41.437 ( -1.066 -1.066 2.510) 2.928 42.421 ( 2.833 2.833 2.471) 4.708 42.432 ( 1.760 1.760 2.552) 3.565 48.346 ( -0.053 -0.053 -6.643) 6.643 48.372 ( -2.640 -2.640 -6.849) 7.801 49.021 ( 2.182 2.182 -0.940) 3.226 49.053 ( -0.981 -0.981 -0.887) 1.647 90.226 ( -0.304 -0.304 -3.744) 3.769 90.233 ( -1.133 -1.133 -3.755) 4.083 90.536 ( 0.363 0.363 -0.783) 0.936 90.548 ( -0.733 -0.733 -0.328) 1.087 90.717 ( 1.387 1.387 0.102) 1.964 90.728 ( 0.264 0.264 0.099) 0.386 92.996 ( 4.268 4.268 -6.119) 8.595 93.037 ( 0.018 0.018 -5.921) 5.921 ======================= Grid point 324 (61/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 0.000 -0.000 12.714) 12.714 1.218 ( 0.000 0.000 12.714) 12.714 1.792 ( 0.000 0.000 11.296) 11.296 1.969 ( 0.000 0.000 -4.963) 4.963 1.969 ( -0.000 -0.000 -4.963) 4.963 2.908 ( 0.000 0.000 7.819) 7.819 4.924 ( 0.000 0.000 7.858) 7.858 5.039 ( 0.000 0.000 -0.752) 0.752 5.039 ( 0.000 0.000 -0.752) 0.752 5.675 ( 0.000 0.000 -0.269) 0.269 5.675 ( -0.000 -0.000 -0.269) 0.269 6.759 ( 0.000 0.000 1.042) 1.042 11.749 ( 0.000 0.000 -2.481) 2.481 11.749 ( 0.000 0.000 -2.481) 2.481 12.048 ( 0.000 0.000 1.045) 1.045 12.208 ( 0.000 0.000 -1.452) 1.452 12.208 ( 0.000 -0.000 -1.452) 1.452 13.397 ( -0.000 0.000 5.063) 5.063 41.324 ( 0.000 0.000 5.294) 5.294 41.523 ( 0.000 0.000 0.516) 0.516 41.523 ( 0.000 0.000 0.516) 0.516 41.903 ( 0.000 0.000 2.750) 2.750 41.903 ( 0.000 0.000 2.750) 2.750 41.906 ( -0.000 -0.000 -7.109) 7.109 48.206 ( -0.000 -0.000 -0.390) 0.390 48.238 ( 0.000 0.000 -10.330) 10.330 48.751 ( -0.000 0.000 -9.884) 9.884 49.459 ( -0.000 0.000 -4.170) 4.170 90.087 ( -0.000 0.000 1.015) 1.015 90.566 ( 0.000 0.000 -0.034) 0.034 90.566 ( 0.000 0.000 -0.034) 0.034 90.578 ( 0.000 0.000 -0.323) 0.323 90.578 ( 0.000 0.000 -0.323) 0.323 90.653 ( -0.000 -0.000 -0.199) 0.199 91.073 ( 0.000 0.000 10.103) 10.103 93.716 ( 0.000 0.000 -13.281) 13.281 ======================= Grid point 325 (62/105) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 3.520 0.000 11.628) 12.149 1.303 ( 7.315 0.000 12.210) 14.233 1.802 ( 1.347 0.000 9.993) 10.084 1.956 ( -1.407 0.000 -4.672) 4.879 2.051 ( 7.885 0.000 -5.496) 9.612 2.894 ( -1.207 0.000 7.660) 7.755 4.872 ( -3.417 0.000 4.288) 5.483 5.059 ( 2.016 0.000 -0.713) 2.138 5.101 ( 4.693 0.000 2.649) 5.389 5.656 ( -1.894 0.000 -0.278) 1.914 5.656 ( -1.990 0.000 -0.185) 1.998 6.697 ( -6.276 0.000 -0.292) 6.283 11.753 ( 0.452 0.000 -2.478) 2.519 11.780 ( 3.086 0.000 -2.599) 4.034 12.017 ( -2.626 0.000 0.619) 2.698 12.212 ( 0.247 0.000 -1.665) 1.683 12.251 ( 3.888 0.000 -1.160) 4.058 13.355 ( -4.280 0.000 4.654) 6.323 41.337 ( 1.404 0.000 5.256) 5.440 41.540 ( 1.708 0.000 0.589) 1.807 41.554 ( 3.023 0.000 0.427) 3.053 41.873 ( -2.251 0.000 -2.975) 3.731 41.897 ( -0.590 0.000 2.670) 2.734 41.921 ( 0.822 0.000 -0.582) 1.007 48.246 ( 4.068 0.000 -0.277) 4.077 48.249 ( 1.059 0.000 -10.149) 10.204 48.730 ( -2.136 0.000 -9.734) 9.965 49.424 ( -3.554 0.000 -3.857) 5.245 90.093 ( 0.705 0.000 0.856) 1.108 90.523 ( -3.950 0.000 -2.709) 4.790 90.567 ( 0.105 0.000 -0.025) 0.108 90.577 ( 0.616 0.000 -0.119) 0.628 90.578 ( 0.038 0.000 -0.299) 0.301 90.681 ( 1.459 0.000 1.298) 1.953 91.214 ( 13.867 0.000 8.044) 16.031 93.615 ( -9.863 0.000 -12.028) 15.555 ======================= Grid point 326 (63/105) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 5.996 0.000 8.903) 10.734 1.445 ( 6.249 0.000 10.795) 12.473 1.847 ( 2.571 0.000 6.591) 7.075 1.914 ( -2.872 0.000 -3.802) 4.765 2.255 ( 12.259 0.000 -5.466) 13.422 2.871 ( -0.943 0.000 6.895) 6.959 4.830 ( -0.311 0.000 2.358) 2.379 5.116 ( 3.750 0.000 -0.613) 3.800 5.203 ( 5.582 0.000 4.413) 7.116 5.592 ( -4.568 0.000 -0.444) 4.590 5.602 ( -3.555 0.000 -0.301) 3.568 6.520 ( -11.479 0.000 -3.142) 11.901 11.766 ( 0.870 0.000 -2.418) 2.570 11.863 ( 5.119 0.000 -2.885) 5.876 11.960 ( -2.992 0.000 0.065) 2.992 12.214 ( -0.180 0.000 -2.184) 2.191 12.349 ( 5.966 0.000 -0.947) 6.040 13.235 ( -7.779 0.000 3.564) 8.556 41.378 ( 2.718 0.000 5.075) 5.757 41.587 ( 3.022 0.000 0.793) 3.124 41.629 ( 4.106 0.000 0.455) 4.131 41.820 ( -2.907 0.000 -2.164) 3.624 41.879 ( -1.313 0.000 2.451) 2.780 41.936 ( 0.580 0.000 0.500) 0.766 48.280 ( 2.161 0.000 -9.690) 9.928 48.362 ( 7.560 0.000 -0.042) 7.560 48.671 ( -3.752 0.000 -9.375) 10.097 49.322 ( -6.772 0.000 -3.018) 7.414 90.116 ( 1.628 0.000 0.258) 1.649 90.436 ( -4.747 0.000 -4.742) 6.709 90.570 ( 0.175 0.000 -0.006) 0.175 90.579 ( 0.045 0.000 -0.233) 0.238 90.587 ( 0.295 0.000 0.789) 0.843 90.696 ( 0.101 0.000 1.194) 1.198 91.573 ( 21.301 0.000 3.110) 21.527 93.360 ( -15.252 0.000 -9.402) 17.918 ======================= Grid point 327 (64/105) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 7.037 0.000 5.566) 8.972 1.554 ( 5.465 0.000 7.775) 9.503 1.843 ( -4.386 0.000 -2.345) 4.973 1.864 ( -1.409 0.000 3.753) 4.009 2.504 ( 12.296 0.000 -3.392) 12.755 2.858 ( -0.690 0.000 4.958) 5.006 4.871 ( 4.610 0.000 2.095) 5.064 5.203 ( 4.981 0.000 -0.499) 5.006 5.295 ( 1.160 0.000 6.217) 6.324 5.515 ( -0.118 0.000 -3.311) 3.313 5.519 ( -4.801 0.000 -0.328) 4.812 6.258 ( -14.922 0.000 -5.228) 15.811 11.787 ( 1.268 0.000 -2.199) 2.538 11.904 ( -2.720 0.000 -0.529) 2.771 11.971 ( 5.633 0.000 -3.178) 6.468 12.199 ( -1.441 0.000 -2.758) 3.112 12.485 ( 7.902 0.000 -0.711) 7.934 13.059 ( -9.914 0.000 2.146) 10.143 41.442 ( 3.760 0.000 4.591) 5.934 41.654 ( 3.682 0.000 1.087) 3.839 41.673 ( -1.142 0.000 0.958) 1.491 41.795 ( 1.724 0.000 -0.551) 1.810 41.845 ( -2.183 0.000 2.140) 3.057 41.939 ( -0.471 0.000 0.882) 0.999 48.333 ( 3.259 0.000 -9.166) 9.728 48.536 ( 10.007 0.000 0.072) 10.007 48.588 ( -4.612 0.000 -8.990) 10.104 49.163 ( -9.312 0.000 -1.913) 9.507 90.155 ( 2.290 0.000 -0.848) 2.442 90.345 ( -4.419 0.000 -5.014) 6.683 90.573 ( 0.188 0.000 0.003) 0.188 90.579 ( 0.006 0.000 -0.148) 0.148 90.593 ( 0.548 0.000 1.177) 1.299 90.684 ( -1.290 0.000 0.595) 1.421 91.999 ( 21.266 0.000 -1.306) 21.306 93.046 ( -16.278 0.000 -7.099) 17.759 ======================= Grid point 328 (65/105) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 6.831 0.000 2.386) 7.236 1.671 ( 6.395 0.000 4.722) 7.949 1.742 ( -5.806 0.000 -0.284) 5.813 1.792 ( -5.495 0.000 3.180) 6.349 2.710 ( 8.289 0.000 -0.562) 8.308 2.823 ( -3.386 0.000 2.232) 4.055 5.005 ( 8.657 0.000 2.805) 9.100 5.188 ( -9.188 0.000 4.291) 10.141 5.307 ( 5.576 0.000 -0.411) 5.591 5.417 ( -5.503 0.000 -0.360) 5.515 5.664 ( 12.770 0.000 -4.209) 13.446 5.952 ( -15.784 0.000 -5.325) 16.658 11.816 ( 1.715 0.000 -1.767) 2.462 11.855 ( -2.232 0.000 -1.173) 2.521 12.075 ( 4.805 0.000 -3.310) 5.834 12.154 ( -3.185 0.000 -3.171) 4.495 12.658 ( 9.607 0.000 -0.174) 9.609 12.856 ( -10.459 0.000 0.803) 10.489 41.523 ( 4.357 0.000 3.653) 5.686 41.609 ( -4.253 0.000 2.271) 4.821 41.727 ( 3.639 0.000 1.429) 3.909 41.793 ( -3.048 0.000 1.789) 3.534 41.858 ( 3.491 0.000 0.433) 3.518 41.914 ( -2.085 0.000 0.848) 2.250 48.407 ( 4.188 0.000 -8.811) 9.756 48.495 ( -4.712 0.000 -8.758) 9.945 48.746 ( 11.125 0.000 -0.175) 11.127 48.963 ( -10.851 0.000 -0.874) 10.886 90.205 ( 2.801 0.000 -2.413) 3.697 90.267 ( -3.530 0.000 -4.016) 5.346 90.577 ( 0.145 0.000 -0.015) 0.146 90.579 ( -0.068 0.000 -0.069) 0.096 90.613 ( 1.513 0.000 0.873) 1.747 90.650 ( -2.047 0.000 0.516) 2.111 92.389 ( 18.369 0.000 -3.948) 18.788 92.727 ( -16.442 0.000 -5.515) 17.342 ======================= Grid point 334 (66/105) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 4.979 4.979 12.102) 14.002 1.338 ( 5.179 5.179 10.524) 12.822 1.812 ( 1.198 1.198 8.717) 8.880 2.025 ( 2.212 2.212 -4.822) 5.749 2.045 ( 3.861 3.861 -5.448) 7.713 2.880 ( -1.255 -1.255 7.432) 7.641 4.816 ( -4.039 -4.039 2.821) 6.371 5.108 ( 2.019 2.019 5.779) 6.445 5.129 ( 4.390 4.390 -2.131) 6.564 5.538 ( -6.615 -6.615 -1.559) 9.484 5.734 ( 2.414 2.414 1.195) 3.617 6.644 ( -5.305 -5.305 -1.935) 7.748 11.748 ( -0.040 -0.040 -2.820) 2.821 11.820 ( 3.491 3.491 -2.370) 5.477 11.989 ( -2.426 -2.426 0.396) 3.454 12.248 ( 1.956 1.956 -2.145) 3.501 12.258 ( 2.000 2.000 -0.805) 2.941 13.314 ( -4.058 -4.058 4.253) 7.142 41.350 ( 1.291 1.291 5.257) 5.566 41.512 ( -0.496 -0.496 0.727) 1.010 41.628 ( 4.932 4.932 0.333) 6.983 41.842 ( -2.893 -2.893 2.555) 4.823 41.858 ( -1.737 -1.737 -3.961) 4.661 41.978 ( 3.329 3.329 1.241) 4.869 48.225 ( -0.086 -0.086 -6.595) 6.596 48.317 ( 4.813 4.813 -3.546) 7.675 48.707 ( -2.229 -2.229 -9.589) 10.094 49.393 ( -3.151 -3.151 -3.559) 5.703 90.099 ( 0.699 0.699 0.712) 1.218 90.516 ( -1.656 -1.656 -3.364) 4.099 90.531 ( -2.485 -2.485 -1.257) 3.732 90.560 ( -0.384 -0.384 -0.411) 0.681 90.597 ( 1.172 1.172 -0.032) 1.658 90.706 ( 1.472 1.472 2.683) 3.395 91.348 ( 13.139 13.139 6.055) 19.543 93.527 ( -8.585 -8.585 -10.962) 16.357 ======================= Grid point 335 (67/105) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 5.582 6.255 9.223) 12.464 1.469 ( 5.791 2.468 10.052) 11.860 1.851 ( 2.274 0.696 5.280) 5.791 1.985 ( -3.019 6.833 -3.770) 8.368 2.241 ( 12.321 -1.181 -5.385) 13.498 2.854 ( -1.201 -1.564 6.525) 6.816 4.756 ( -1.392 -5.844 1.694) 6.242 5.147 ( 2.441 1.344 6.227) 6.822 5.240 ( 6.171 4.233 -0.550) 7.504 5.401 ( -7.093 -10.246 -2.566) 12.723 5.744 ( -1.392 5.254 1.727) 5.703 6.496 ( -9.569 -2.387 -5.436) 11.261 11.754 ( 0.645 -0.763 -2.927) 3.092 11.907 ( 5.155 3.955 -2.474) 6.952 11.936 ( -2.818 -2.175 -0.029) 3.560 12.253 ( -0.237 3.715 -2.163) 4.305 12.350 ( 5.884 0.031 -1.239) 6.013 13.200 ( -7.384 -3.441 3.187) 8.748 41.388 ( 2.522 0.977 5.184) 5.847 41.523 ( 1.509 -2.862 0.949) 3.372 41.717 ( 2.470 3.929 0.203) 4.645 41.789 ( -2.404 -4.736 2.336) 5.803 41.830 ( 0.180 1.702 -2.067) 2.683 42.037 ( 2.424 6.225 1.505) 6.848 48.242 ( 1.753 -2.153 -7.543) 8.038 48.436 ( 7.258 5.769 -1.922) 9.469 48.646 ( -3.937 -2.498 -9.226) 10.338 49.302 ( -6.025 -2.013 -2.767) 6.929 90.122 ( 1.602 0.650 0.126) 1.733 90.433 ( -5.000 -0.433 -4.167) 6.523 90.523 ( 0.229 -3.869 -2.200) 4.457 90.560 ( 0.379 -0.512 -0.043) 0.638 90.612 ( 0.280 1.400 0.272) 1.453 90.722 ( 0.070 1.644 2.847) 3.289 91.686 ( 20.012 11.024 1.851) 22.923 93.305 ( -13.233 -5.312 -8.707) 16.707 ======================= Grid point 336 (68/105) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 6.200 5.072 6.838) 10.532 1.571 ( 5.386 2.033 6.823) 8.927 1.860 ( -2.107 0.454 1.758) 2.782 1.920 ( -3.542 6.843 -1.210) 7.800 2.490 ( 12.249 -1.200 -3.806) 12.882 2.835 ( -0.923 -2.080 4.482) 5.026 4.776 ( 3.485 -7.849 1.151) 8.664 5.202 ( 1.187 -2.542 6.040) 6.660 5.237 ( -5.330 -7.807 -0.729) 9.481 5.383 ( 5.031 0.491 0.858) 5.127 5.704 ( -1.157 7.720 -1.524) 7.954 6.277 ( -12.443 1.968 -7.988) 14.916 11.772 ( 1.141 -1.203 -2.677) 3.149 11.882 ( -2.591 -1.970 -0.611) 3.312 12.015 ( 5.553 4.055 -2.810) 7.429 12.238 ( -1.428 3.682 -2.706) 4.787 12.483 ( 7.696 -0.223 -1.039) 7.769 13.033 ( -9.431 -2.567 1.800) 9.939 41.448 ( 3.522 0.538 4.843) 6.012 41.565 ( 2.596 -4.527 1.230) 5.361 41.690 ( -3.462 -0.746 1.028) 3.688 41.741 ( -2.648 -6.038 1.615) 6.788 41.900 ( 5.249 8.519 0.109) 10.007 42.067 ( 0.561 8.437 1.520) 8.591 48.291 ( 3.264 -3.221 -7.944) 9.173 48.558 ( -4.865 -2.888 -8.788) 10.452 48.598 ( 9.119 5.242 -0.892) 10.556 49.161 ( -8.311 -0.318 -1.765) 8.503 90.160 ( 2.125 0.420 -0.962) 2.370 90.337 ( -4.538 -0.800 -4.460) 6.413 90.532 ( 0.663 -3.410 -1.977) 3.997 90.576 ( 1.055 0.431 0.155) 1.150 90.608 ( -0.494 0.753 0.585) 1.074 90.709 ( -1.383 1.704 1.992) 2.964 92.086 ( 19.874 8.431 -1.793) 21.663 93.033 ( -14.156 -1.253 -6.700) 15.712 ======================= Grid point 337 (69/105) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 5.354 1.661 4.674) 7.299 1.688 ( 5.141 2.618 3.933) 6.982 1.788 ( -3.625 3.162 0.852) 4.885 1.836 ( -5.169 6.087 0.670) 8.014 2.693 ( 7.976 -1.579 -1.264) 8.229 2.800 ( -3.203 -2.110 1.613) 4.161 4.888 ( 7.591 -9.592 0.701) 12.253 5.056 ( -9.024 -10.742 0.051) 14.029 5.302 ( 5.224 -1.845 5.340) 7.695 5.399 ( -3.629 -1.862 5.430) 6.791 5.784 ( 9.610 9.447 -7.415) 15.381 6.021 ( -13.293 6.396 -8.459) 17.005 11.799 ( 1.606 -1.493 -2.115) 3.047 11.835 ( -2.113 -1.738 -1.365) 3.058 12.117 ( 4.690 3.931 -3.057) 6.840 12.194 ( -3.102 3.769 -3.043) 5.752 12.650 ( 9.240 -0.784 -0.490) 9.286 12.840 ( -9.987 -1.616 0.482) 10.128 41.523 ( 4.096 0.045 4.039) 5.753 41.599 ( -2.303 -1.476 2.575) 3.756 41.635 ( 1.085 -4.843 1.514) 5.189 41.686 ( -2.881 -6.363 1.542) 7.153 41.996 ( 4.120 9.787 0.834) 10.652 42.055 ( -1.838 9.664 1.300) 9.923 48.367 ( 4.395 -3.488 -8.146) 9.892 48.460 ( -4.985 -3.283 -8.404) 10.308 48.787 ( 9.993 3.696 -0.569) 10.669 48.982 ( -9.706 1.693 -0.923) 9.896 90.204 ( 2.477 -0.128 -2.423) 3.467 90.260 ( -3.326 -0.689 -3.777) 5.079 90.550 ( 1.126 -2.216 -1.184) 2.753 90.574 ( -1.181 -0.312 -0.426) 1.294 90.624 ( 2.121 0.995 0.940) 2.524 90.670 ( -2.358 1.609 1.283) 3.129 92.447 ( 16.850 5.699 -3.985) 18.228 92.753 ( -14.611 2.547 -5.316) 15.756 ======================= Grid point 344 (70/105) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 4.977 4.977 10.693) 12.802 1.540 ( 4.496 4.496 7.239) 9.635 1.877 ( 1.497 1.497 1.933) 2.867 2.117 ( 2.623 2.623 -1.226) 3.907 2.261 ( 6.774 6.774 -6.908) 11.810 2.818 ( -1.788 -1.788 5.192) 5.775 4.653 ( -3.903 -3.903 1.424) 5.701 5.159 ( -0.011 -0.011 9.173) 9.173 5.204 ( -9.220 -9.220 -3.330) 13.458 5.342 ( 4.952 4.952 -0.066) 7.003 5.800 ( 1.038 1.038 0.584) 1.580 6.431 ( -4.275 -4.275 -9.587) 11.334 11.745 ( -0.082 -0.082 -3.310) 3.312 11.886 ( -2.611 -2.611 -0.298) 3.704 12.002 ( 5.485 5.485 -2.323) 8.098 12.345 ( 2.321 2.321 -0.383) 3.304 12.350 ( 3.034 3.034 -3.611) 5.609 13.104 ( -6.291 -6.291 2.187) 9.162 41.416 ( 1.943 1.943 5.378) 6.040 41.491 ( -0.485 -0.485 1.289) 1.460 41.702 ( -3.865 -3.865 2.226) 5.901 41.722 ( -2.189 -2.189 0.036) 3.095 41.936 ( 7.463 7.463 -0.083) 10.554 42.151 ( 5.109 5.109 1.778) 7.441 48.217 ( -0.214 -0.214 -7.127) 7.134 48.565 ( 7.223 7.223 -1.697) 10.355 48.577 ( -4.348 -4.348 -8.826) 10.757 49.243 ( -4.009 -4.009 -2.119) 6.053 90.142 ( 1.298 1.298 -0.417) 1.882 90.397 ( -3.943 -3.943 -2.319) 6.040 90.466 ( -0.899 -0.899 -5.457) 5.603 90.565 ( 0.986 0.986 0.239) 1.414 90.629 ( 0.063 0.063 0.119) 0.149 90.742 ( 0.386 0.386 3.476) 3.518 91.970 ( 16.739 16.739 -0.683) 23.682 93.169 ( -8.065 -8.065 -7.204) 13.490 ======================= Grid point 345 (71/105) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 3.306 3.384 7.468) 8.840 1.646 ( 5.702 3.446 7.154) 9.776 1.886 ( -0.611 2.271 0.109) 2.354 2.088 ( -3.702 8.728 -0.433) 9.491 2.471 ( 11.548 0.016 -5.692) 12.875 2.790 ( -1.176 -2.064 2.506) 3.453 4.624 ( 1.189 -6.671 1.026) 6.854 5.013 ( -9.199 -10.718 -3.373) 14.522 5.184 ( 1.760 -1.755 9.388) 9.711 5.395 ( -0.545 -1.392 6.047) 6.229 5.836 ( 4.095 6.570 -6.580) 10.160 6.322 ( -6.922 1.946 -11.531) 13.589 11.751 ( 0.605 -0.818 -3.180) 3.339 11.838 ( -2.300 -2.298 -0.891) 3.372 12.113 ( 5.554 5.619 -2.522) 8.294 12.330 ( -1.432 5.462 -2.381) 6.128 12.475 ( 7.148 -0.670 -1.985) 7.449 12.960 ( -8.098 -4.743 0.886) 9.426 41.463 ( 2.811 1.066 5.360) 6.146 41.500 ( 1.214 -2.122 1.627) 2.937 41.635 ( -3.054 -4.287 2.194) 5.703 41.665 ( -3.378 -1.989 1.770) 4.301 42.081 ( 6.854 9.295 0.644) 11.567 42.227 ( 2.525 7.508 1.847) 8.134 48.235 ( 1.959 -2.241 -7.127) 7.723 48.482 ( -5.205 -4.662 -8.281) 10.835 48.714 ( 7.886 6.301 -1.077) 10.152 49.146 ( -5.807 -1.234 -1.356) 6.089 90.169 ( 1.370 0.430 -1.428) 2.025 90.309 ( -4.339 -2.279 -3.219) 5.864 90.473 ( 1.234 -2.053 -3.908) 4.584 90.596 ( 1.598 1.535 0.078) 2.218 90.614 ( -1.034 -0.225 0.130) 1.067 90.736 ( -1.072 0.937 2.620) 2.982 92.303 ( 16.426 12.805 -2.823) 21.018 93.002 ( -8.811 -1.751 -5.836) 10.713 ======================= Grid point 346 (72/105) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 3.459 1.696 5.714) 6.892 1.723 ( 0.536 0.832 5.639) 5.725 1.892 ( 2.938 6.414 0.193) 7.058 1.992 ( -5.765 8.171 0.309) 10.005 2.661 ( 7.318 -1.116 -3.717) 8.284 2.757 ( -2.764 -1.717 -0.870) 3.368 4.697 ( 5.915 -8.959 -0.082) 10.736 4.840 ( -8.325 -10.403 -1.882) 13.457 5.239 ( 3.916 -3.976 8.650) 10.294 5.330 ( -4.888 -4.935 8.326) 10.843 5.972 ( 9.099 9.130 -10.648) 16.720 6.160 ( -9.374 6.763 -11.515) 16.316 11.769 ( 1.196 -1.418 -2.590) 3.186 11.798 ( -1.768 -1.902 -1.735) 3.123 12.213 ( 4.545 5.564 -2.767) 7.699 12.287 ( -2.981 5.467 -2.776) 6.817 12.626 ( 8.246 -1.632 -1.339) 8.512 12.794 ( -8.693 -3.073 -0.367) 9.227 41.525 ( 3.371 0.128 4.956) 5.995 41.533 ( 2.106 -3.322 1.799) 4.326 41.580 ( -2.541 -4.046 2.213) 5.266 41.596 ( -3.613 -1.224 3.384) 5.100 42.192 ( 4.312 9.775 1.240) 10.755 42.244 ( -0.893 9.154 1.669) 9.348 48.292 ( 3.825 -3.753 -7.325) 9.076 48.380 ( -4.995 -4.543 -7.733) 10.266 48.870 ( 7.869 4.389 -0.707) 9.037 49.018 ( -7.154 1.737 -0.808) 7.406 90.196 ( 1.567 -0.754 -2.558) 3.094 90.238 ( -2.802 -1.627 -3.271) 4.604 90.511 ( 2.498 -1.453 -2.125) 3.587 90.564 ( -2.723 -0.670 -0.877) 2.938 90.651 ( 2.747 1.702 0.731) 3.313 90.702 ( -2.284 1.493 1.504) 3.116 92.594 ( 13.125 8.701 -4.103) 16.273 92.820 ( -10.096 4.000 -4.912) 11.919 ======================= Grid point 354 (73/105) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 2.752 2.752 5.328) 6.598 1.698 ( 3.064 3.064 8.813) 9.821 1.930 ( 2.030 2.030 -0.095) 2.873 2.179 ( -0.571 -0.571 2.483) 2.611 2.533 ( 6.498 6.498 -8.656) 12.624 2.765 ( -0.563 -0.563 -1.482) 1.683 4.539 ( -1.684 -1.684 0.944) 2.562 4.819 ( -8.961 -8.961 -3.377) 13.115 5.157 ( -0.727 -0.727 9.553) 9.608 5.325 ( -5.032 -5.032 8.478) 11.069 5.977 ( 7.733 7.733 -11.038) 15.538 6.330 ( -1.526 -1.526 -12.657) 12.839 11.742 ( -0.102 -0.102 -3.226) 3.229 11.796 ( -1.889 -1.889 -1.431) 3.031 12.225 ( 5.573 5.573 -2.539) 8.280 12.431 ( 1.974 1.974 -0.016) 2.792 12.469 ( 2.754 2.754 -4.811) 6.190 12.852 ( -6.223 -6.223 -0.309) 8.806 41.477 ( -0.033 -0.033 1.807) 1.807 41.492 ( 1.545 1.545 6.033) 6.417 41.565 ( -2.896 -2.896 2.116) 4.610 41.622 ( -2.370 -2.370 3.724) 5.010 42.249 ( 7.496 7.496 1.190) 10.668 42.349 ( 4.581 4.581 2.035) 6.791 48.211 ( -0.120 -0.120 -6.808) 6.810 48.385 ( -5.008 -5.008 -7.658) 10.431 48.837 ( 6.118 6.118 -0.739) 8.684 49.109 ( -2.623 -2.623 -0.851) 3.806 90.173 ( 0.017 0.017 -2.193) 2.193 90.252 ( -3.144 -3.144 -2.885) 5.300 90.463 ( 0.923 0.923 -3.404) 3.646 90.592 ( -1.675 -1.675 -0.408) 2.404 90.638 ( 2.405 2.405 0.119) 3.403 90.743 ( -0.248 -0.248 1.922) 1.953 92.555 ( 12.255 12.255 -3.718) 17.726 92.963 ( -2.461 -2.461 -5.067) 6.147 ======================= Grid point 355 (74/105) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 487 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 1.904 2.584 6.016) 6.819 1.744 ( 0.512 1.641 6.955) 7.165 1.989 ( 4.641 3.140 1.113) 5.713 2.102 ( -5.937 2.203 2.425) 6.781 2.669 ( 5.993 2.153 -7.971) 10.202 2.747 ( -2.005 0.581 -5.516) 5.897 4.559 ( 3.509 -4.786 0.038) 5.935 4.663 ( -6.839 -7.421 -1.758) 10.243 5.165 ( 1.708 -3.220 8.653) 9.389 5.226 ( -4.431 -5.149 8.308) 10.732 6.130 ( 7.566 6.759 -12.466) 16.073 6.260 ( -5.398 3.174 -12.770) 14.223 11.747 ( 0.596 -0.781 -2.831) 2.997 11.765 ( -1.265 -1.378 -2.152) 2.852 12.325 ( 4.523 5.616 -2.538) 7.645 12.399 ( -3.009 5.719 -2.130) 6.804 12.586 ( 6.838 -2.464 -2.626) 7.728 12.722 ( -6.897 -4.226 -1.504) 8.228 41.488 ( 1.107 -1.369 1.939) 2.619 41.517 ( -1.732 -2.260 2.210) 3.604 41.530 ( 1.950 0.298 6.006) 6.321 41.575 ( -2.425 -1.050 5.298) 5.920 42.363 ( 3.972 7.317 1.687) 8.495 42.399 ( 0.412 6.294 1.991) 6.614 48.231 ( 2.194 -2.280 -6.804) 7.503 48.294 ( -4.073 -4.012 -7.111) 9.125 48.950 ( 5.315 3.666 -0.466) 6.473 49.043 ( -4.086 0.662 -0.499) 4.169 90.176 ( 0.479 -1.204 -2.755) 3.045 90.199 ( -1.998 -2.101 -2.961) 4.145 90.499 ( 2.444 0.198 -2.004) 3.167 90.549 ( -2.533 -0.806 -0.988) 2.835 90.687 ( 2.356 1.816 0.262) 2.987 90.725 ( -1.496 0.831 0.913) 1.939 92.764 ( 8.702 7.959 -4.247) 12.534 92.895 ( -4.814 3.224 -4.594) 7.394 ======================= Grid point 364 (75/105) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 1.708 1.708 6.877) 7.289 1.778 ( 1.007 1.007 7.886) 8.014 2.033 ( 2.181 2.181 1.917) 3.631 2.087 ( -2.736 -2.736 3.036) 4.919 2.727 ( 2.851 2.851 -10.501) 11.249 2.758 ( -0.161 -0.161 -9.470) 9.473 4.512 ( -0.034 -0.034 0.032) 0.058 4.552 ( -3.926 -3.926 -0.728) 5.600 5.125 ( -0.610 -0.610 7.920) 7.966 5.146 ( -2.737 -2.737 7.744) 8.658 6.235 ( 3.974 3.974 -13.214) 14.360 6.283 ( -0.768 -0.768 -13.262) 13.306 11.738 ( -0.050 -0.050 -2.805) 2.806 11.745 ( -0.679 -0.679 -2.547) 2.722 12.427 ( 4.675 4.675 -1.945) 6.891 12.488 ( 0.795 0.795 0.345) 1.176 12.548 ( 1.126 1.126 -5.396) 5.626 12.631 ( -4.923 -4.923 -2.850) 7.523 41.475 ( 0.007 0.007 2.114) 2.114 41.486 ( -1.027 -1.027 2.160) 2.603 41.539 ( 0.649 0.649 6.736) 6.798 41.555 ( -0.928 -0.928 6.454) 6.586 42.468 ( 3.110 3.110 2.023) 4.841 42.480 ( 1.842 1.842 2.134) 3.367 48.208 ( -0.029 -0.029 -6.579) 6.579 48.230 ( -2.292 -2.292 -6.691) 7.435 49.010 ( 2.367 2.367 -0.242) 3.356 49.042 ( -0.836 -0.836 -0.250) 1.209 90.158 ( -0.407 -0.407 -2.830) 2.888 90.165 ( -1.163 -1.163 -2.869) 3.308 90.512 ( 0.988 0.988 -1.466) 2.025 90.532 ( -0.968 -0.968 -1.099) 1.756 90.718 ( 1.232 1.232 -0.020) 1.742 90.732 ( -0.200 -0.200 0.224) 0.361 92.888 ( 4.381 4.381 -4.350) 7.570 92.930 ( 0.030 0.030 -4.434) 4.434 ======================= Grid point 405 (76/105) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 0.000 0.000 10.876) 10.876 1.459 ( -0.000 -0.000 10.876) 10.876 1.848 ( -0.000 -0.000 -6.917) 6.917 1.848 ( -0.000 -0.000 -6.917) 6.917 1.963 ( -0.000 0.000 5.602) 5.602 3.031 ( 0.000 0.000 4.200) 4.200 5.026 ( -0.000 -0.000 -0.464) 0.464 5.026 ( 0.000 0.000 -0.464) 0.464 5.052 ( 0.000 0.000 4.438) 4.438 5.671 ( 0.000 0.000 -0.096) 0.096 5.671 ( 0.000 0.000 -0.096) 0.096 6.780 ( -0.000 -0.000 0.826) 0.826 11.708 ( 0.000 -0.000 -1.415) 1.415 11.708 ( 0.000 0.000 -1.415) 1.415 12.065 ( 0.000 0.000 0.603) 0.603 12.185 ( -0.000 -0.000 -0.846) 0.846 12.185 ( 0.000 0.000 -0.846) 0.846 13.480 ( -0.000 -0.000 2.920) 2.920 41.412 ( 0.000 0.000 3.210) 3.210 41.532 ( 0.000 0.000 0.330) 0.330 41.532 ( -0.000 -0.000 0.330) 0.330 41.790 ( 0.000 0.000 -4.109) 4.109 41.947 ( -0.000 -0.000 1.547) 1.547 41.947 ( 0.000 0.000 1.547) 1.547 48.067 ( 0.000 0.000 -6.134) 6.134 48.200 ( 0.000 0.000 -0.225) 0.225 48.588 ( 0.000 0.000 -5.769) 5.769 49.391 ( 0.000 0.000 -2.415) 2.415 90.106 ( 0.000 0.000 0.745) 0.745 90.566 ( 0.000 0.000 0.021) 0.021 90.566 ( 0.000 0.000 0.021) 0.021 90.572 ( -0.000 -0.000 -0.218) 0.218 90.572 ( 0.000 0.000 -0.218) 0.218 90.648 ( 0.000 0.000 -0.281) 0.281 91.253 ( -0.000 0.000 6.902) 6.902 93.486 ( 0.000 0.000 -8.702) 8.702 ======================= Grid point 406 (77/105) ======================= q-point: ( 0.11 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 1.705 0.000 10.120) 10.263 1.536 ( 6.622 0.000 10.687) 12.573 1.841 ( -0.697 0.000 -6.519) 6.556 1.904 ( 3.271 0.000 -5.169) 6.117 1.972 ( 3.379 0.000 2.882) 4.441 3.015 ( -1.483 0.000 4.132) 4.390 4.915 ( -5.331 0.000 0.662) 5.372 5.047 ( 2.082 0.000 -0.439) 2.128 5.171 ( 6.422 0.000 3.277) 7.210 5.652 ( -1.913 0.000 -0.104) 1.915 5.652 ( -2.046 0.000 -0.193) 2.055 6.698 ( -8.129 0.000 0.220) 8.132 11.713 ( 0.453 0.000 -1.422) 1.492 11.737 ( 2.891 0.000 -1.490) 3.252 12.026 ( -3.115 0.000 0.282) 3.128 12.184 ( -0.092 0.000 -0.970) 0.974 12.234 ( 4.176 0.000 -0.592) 4.218 13.431 ( -4.947 0.000 2.681) 5.627 41.425 ( 1.285 0.000 3.145) 3.397 41.550 ( 1.825 0.000 0.370) 1.862 41.564 ( 3.119 0.000 0.449) 3.151 41.780 ( -0.970 0.000 -3.793) 3.915 41.941 ( -0.717 0.000 1.503) 1.665 41.955 ( 0.652 0.000 1.569) 1.699 48.080 ( 1.354 0.000 -6.026) 6.177 48.242 ( 4.242 0.000 -0.159) 4.244 48.569 ( -1.900 0.000 -5.683) 5.992 49.361 ( -3.045 0.000 -2.233) 3.776 90.111 ( 0.539 0.000 0.790) 0.956 90.469 ( -6.740 0.000 -2.257) 7.107 90.567 ( 0.115 0.000 0.024) 0.118 90.573 ( 0.079 0.000 -0.203) 0.218 90.576 ( 0.870 0.000 -0.034) 0.870 90.707 ( 2.465 0.000 1.024) 2.669 91.365 ( 11.078 0.000 6.096) 12.645 93.403 ( -8.054 0.000 -8.058) 11.393 ======================= Grid point 407 (78/105) ======================= q-point: ( 0.22 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 3.012 0.000 8.056) 8.601 1.651 ( 3.901 0.000 9.439) 10.213 1.820 ( -1.470 0.000 -5.346) 5.545 1.916 ( -0.148 0.000 -0.347) 0.377 2.159 ( 13.387 0.000 -3.236) 13.773 2.980 ( -1.974 0.000 3.735) 4.225 4.848 ( -0.998 0.000 -0.003) 0.998 5.106 ( 3.853 0.000 -0.375) 3.871 5.293 ( 6.189 0.000 3.777) 7.251 5.583 ( -5.137 0.000 -0.373) 5.151 5.598 ( -3.585 0.000 -0.126) 3.588 6.477 ( -13.771 0.000 -1.213) 13.824 11.726 ( 0.957 0.000 -1.408) 1.702 11.815 ( 4.846 0.000 -1.666) 5.124 11.960 ( -3.441 0.000 -0.021) 3.441 12.178 ( -0.674 0.000 -1.273) 1.440 12.335 ( 6.107 0.000 -0.461) 6.124 13.293 ( -8.884 0.000 2.047) 9.117 41.462 ( 2.384 0.000 2.940) 3.785 41.601 ( 3.230 0.000 0.481) 3.265 41.644 ( 4.554 0.000 0.911) 4.644 41.755 ( -1.254 0.000 -3.041) 3.290 41.919 ( -1.535 0.000 1.382) 2.066 41.968 ( 0.508 0.000 1.561) 1.641 48.119 ( 2.615 0.000 -5.751) 6.318 48.361 ( 7.744 0.000 -0.022) 7.744 48.516 ( -3.417 0.000 -5.477) 6.455 49.273 ( -5.914 0.000 -1.746) 6.166 90.126 ( 0.935 0.000 0.664) 1.147 90.342 ( -5.868 0.000 -3.944) 7.070 90.570 ( 0.184 0.000 0.029) 0.186 90.575 ( 0.115 0.000 -0.160) 0.198 90.594 ( 0.833 0.000 0.100) 0.839 90.725 ( -0.339 0.000 1.303) 1.346 91.654 ( 17.241 0.000 3.865) 17.669 93.191 ( -12.900 0.000 -6.523) 14.455 ======================= Grid point 408 (79/105) ======================= q-point: ( 0.33 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 3.670 0.000 5.175) 6.344 1.698 ( 1.846 0.000 6.215) 6.483 1.783 ( -2.317 0.000 -3.455) 4.160 1.898 ( -2.194 0.000 -0.332) 2.219 2.442 ( 14.466 0.000 -2.323) 14.652 2.936 ( -2.755 0.000 2.663) 3.832 4.887 ( 4.956 0.000 -0.107) 4.957 5.194 ( 5.078 0.000 -0.298) 5.087 5.404 ( 0.229 0.000 3.994) 4.000 5.469 ( -1.193 0.000 -1.276) 1.747 5.514 ( -4.835 0.000 -0.155) 4.837 6.182 ( -15.763 0.000 -2.335) 15.935 11.751 ( 1.531 0.000 -1.299) 2.008 11.894 ( -3.235 0.000 -0.342) 3.253 11.919 ( 5.436 0.000 -1.839) 5.738 12.154 ( -1.874 0.000 -1.604) 2.466 12.474 ( 8.183 0.000 -0.333) 8.189 13.094 ( -11.109 0.000 1.234) 11.177 41.516 ( 3.059 0.000 2.512) 3.959 41.672 ( 3.944 0.000 0.641) 3.996 41.686 ( -1.349 0.000 0.346) 1.393 41.777 ( 4.339 0.000 -0.763) 4.405 41.880 ( -2.456 0.000 1.213) 2.739 41.968 ( -0.669 0.000 1.426) 1.575 48.181 ( 3.668 0.000 -5.432) 6.555 48.439 ( -4.341 0.000 -5.263) 6.822 48.537 ( 9.977 0.000 0.044) 9.977 49.132 ( -8.370 0.000 -1.105) 8.443 90.144 ( 0.849 0.000 -0.106) 0.856 90.246 ( -3.877 0.000 -4.224) 5.733 90.574 ( 0.179 0.000 0.024) 0.180 90.577 ( 0.085 0.000 -0.103) 0.133 90.608 ( 0.722 0.000 0.351) 0.803 90.703 ( -1.736 0.000 0.969) 1.988 92.005 ( 17.904 0.000 1.159) 17.942 92.921 ( -14.255 0.000 -4.772) 15.032 ======================= Grid point 409 (80/105) ======================= q-point: ( 0.44 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 3.653 0.000 2.029) 4.178 1.730 ( -3.119 0.000 -0.942) 3.258 1.749 ( 3.564 0.000 2.987) 4.650 1.830 ( -4.300 0.000 0.749) 4.365 2.694 ( 10.733 0.000 -0.792) 10.762 2.856 ( -5.867 0.000 0.999) 5.952 5.033 ( 9.488 0.000 0.283) 9.492 5.237 ( -10.742 0.000 0.796) 10.772 5.301 ( 5.644 0.000 -0.233) 5.649 5.412 ( -5.545 0.000 -0.188) 5.549 5.625 ( 11.223 0.000 -0.137) 11.224 5.880 ( -14.539 0.000 -1.921) 14.666 11.787 ( 2.159 0.000 -1.054) 2.402 11.835 ( -2.766 0.000 -0.707) 2.855 12.021 ( 4.799 0.000 -1.913) 5.166 12.102 ( -3.418 0.000 -1.836) 3.880 12.655 ( 10.209 0.000 -0.048) 10.209 12.870 ( -11.430 0.000 0.482) 11.440 41.578 ( 3.224 0.000 1.784) 3.685 41.639 ( -2.906 0.000 0.822) 3.020 41.751 ( 3.926 0.000 0.827) 4.012 41.822 ( -3.339 0.000 1.022) 3.491 41.869 ( 4.318 0.000 0.560) 4.354 41.937 ( -2.527 0.000 1.113) 2.761 48.261 ( 4.384 0.000 -5.204) 6.805 48.350 ( -4.642 0.000 -5.148) 6.932 48.743 ( 10.729 0.000 -0.099) 10.729 48.949 ( -10.095 0.000 -0.504) 10.107 90.161 ( 0.995 0.000 -1.649) 1.926 90.189 ( -2.025 0.000 -3.190) 3.778 90.577 ( 0.106 0.000 0.000) 0.106 90.578 ( -0.002 0.000 -0.044) 0.045 90.628 ( 1.428 0.000 0.541) 1.527 90.664 ( -2.079 0.000 0.700) 2.194 92.340 ( 16.075 0.000 -1.186) 16.119 92.639 ( -14.621 0.000 -3.062) 14.938 ======================= Grid point 415 (81/105) ======================= q-point: ( 0.11 0.11 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 3.651 3.651 9.665) 10.958 1.559 ( 4.462 4.462 10.349) 12.121 1.883 ( 0.620 0.620 -4.943) 5.020 1.918 ( 3.478 3.478 -7.063) 8.607 1.969 ( 1.472 1.472 2.670) 3.385 2.998 ( -1.638 -1.638 4.022) 4.642 4.849 ( -4.705 -4.705 0.774) 6.699 5.093 ( 3.569 3.569 -1.273) 5.205 5.214 ( 3.826 3.826 4.116) 6.798 5.513 ( -7.612 -7.612 -0.888) 10.802 5.751 ( 3.362 3.362 0.470) 4.777 6.621 ( -7.592 -7.592 -0.510) 10.748 11.702 ( -0.289 -0.289 -1.627) 1.678 11.781 ( 3.548 3.548 -1.366) 5.200 11.995 ( -2.700 -2.700 0.158) 3.822 12.213 ( 1.438 1.438 -1.231) 2.378 12.245 ( 2.252 2.252 -0.398) 3.209 13.384 ( -4.709 -4.709 2.448) 7.095 41.437 ( 1.218 1.218 3.075) 3.525 41.525 ( -0.266 -0.266 0.559) 0.673 41.637 ( 5.032 5.032 0.529) 7.136 41.773 ( -0.608 -0.608 -3.501) 3.605 41.883 ( -3.032 -3.032 1.436) 4.522 42.015 ( 3.313 3.313 1.588) 4.946 48.081 ( 0.381 0.381 -5.658) 5.684 48.292 ( 4.800 4.800 -0.360) 6.797 48.549 ( -2.001 -2.001 -5.601) 6.275 49.335 ( -2.664 -2.664 -2.058) 4.293 90.116 ( 0.501 0.501 0.797) 1.066 90.448 ( -3.192 -3.192 -2.774) 5.299 90.507 ( -3.101 -3.101 -0.927) 4.483 90.558 ( -0.285 -0.285 -0.041) 0.404 90.596 ( 1.239 1.239 -0.020) 1.752 90.754 ( 2.458 2.458 1.790) 3.910 91.472 ( 10.489 10.489 5.257) 15.738 93.332 ( -6.995 -6.995 -7.478) 12.401 ======================= Grid point 416 (82/105) ======================= q-point: ( 0.22 0.11 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 2.914 5.904 7.901) 10.285 1.667 ( 3.725 1.909 9.163) 10.074 1.870 ( -1.142 2.640 -4.349) 5.214 1.927 ( -0.585 3.607 -1.591) 3.986 2.143 ( 13.169 -1.494 -3.483) 13.703 2.958 ( -2.353 -2.190 3.537) 4.779 4.778 ( -1.876 -5.539 0.554) 5.874 5.177 ( 4.983 6.024 -1.063) 7.890 5.302 ( 4.987 0.761 4.310) 6.635 5.360 ( -7.880 -11.922 -1.451) 14.364 5.772 ( -1.403 6.754 0.901) 6.957 6.418 ( -12.507 -5.710 -2.328) 13.944 11.706 ( 0.684 -1.263 -1.716) 2.238 11.866 ( 4.961 4.281 -1.439) 6.709 11.935 ( -3.249 -2.309 -0.055) 3.986 12.216 ( -0.626 3.519 -1.385) 3.833 12.333 ( 5.864 -0.202 -0.508) 5.890 13.252 ( -8.462 -4.048 1.832) 9.557 41.472 ( 2.279 0.991 2.863) 3.791 41.542 ( 1.788 -2.454 0.839) 3.150 41.719 ( 0.828 1.878 0.011) 2.053 41.785 ( 4.092 5.163 -1.791) 6.827 41.827 ( -2.711 -5.064 1.344) 5.899 42.072 ( 2.316 6.314 1.541) 6.900 48.103 ( 1.856 -1.184 -5.277) 5.718 48.418 ( 7.779 5.225 -0.341) 9.377 48.494 ( -3.589 -2.265 -5.396) 6.865 49.257 ( -5.221 -1.600 -1.595) 5.689 90.130 ( 0.852 0.367 0.559) 1.083 90.347 ( -5.660 0.517 -3.678) 6.770 90.489 ( 0.218 -6.442 -1.148) 6.547 90.560 ( 0.549 -0.355 -0.009) 0.654 90.614 ( 0.455 1.248 -0.003) 1.328 90.774 ( -0.353 2.812 1.998) 3.467 91.746 ( 16.494 9.137 3.163) 19.119 93.148 ( -11.142 -4.189 -6.088) 13.370 ======================= Grid point 417 (83/105) ======================= q-point: ( 0.33 0.11 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 3.751 6.084 5.185) 8.830 1.707 ( 1.435 1.331 6.111) 6.416 1.837 ( -2.203 4.054 -2.968) 5.486 1.907 ( -2.014 2.347 -0.933) 3.230 2.421 ( 14.108 -2.078 -2.681) 14.510 2.906 ( -3.100 -2.968 2.374) 4.905 4.790 ( 3.150 -7.623 0.325) 8.255 5.204 ( -7.973 -13.662 -1.322) 15.873 5.280 ( 5.195 6.048 0.905) 8.024 5.420 ( 7.263 0.020 2.732) 7.760 5.699 ( -5.484 7.281 0.395) 9.124 6.154 ( -13.807 -2.063 -3.992) 14.519 11.727 ( 1.483 -1.757 -1.593) 2.798 11.871 ( -3.168 -2.102 -0.384) 3.821 11.969 ( 5.282 4.420 -1.627) 7.077 12.193 ( -1.789 3.667 -1.640) 4.397 12.468 ( 7.948 -0.646 -0.457) 7.987 13.063 ( -10.595 -3.112 1.043) 11.091 41.524 ( 2.953 0.721 2.501) 3.936 41.589 ( 2.912 -4.094 1.096) 5.142 41.694 ( -2.162 -0.064 -0.216) 2.173 41.773 ( -2.787 -6.090 1.296) 6.821 41.901 ( 6.250 9.102 0.032) 11.041 42.100 ( 0.319 8.579 1.378) 8.694 48.154 ( 3.326 -2.300 -5.054) 6.473 48.413 ( -4.532 -2.592 -5.163) 7.343 48.589 ( 9.436 4.730 -0.186) 10.557 49.132 ( -7.474 -0.050 -1.003) 7.541 90.146 ( 0.759 0.139 -0.266) 0.816 90.249 ( -4.115 0.274 -3.758) 5.580 90.503 ( 1.140 -5.409 -0.930) 5.605 90.577 ( 0.830 0.450 0.015) 0.944 90.614 ( -0.123 0.311 0.102) 0.350 90.747 ( -2.176 2.710 1.548) 3.805 92.082 ( 17.007 7.524 0.764) 18.613 92.915 ( -12.344 -0.572 -4.496) 13.149 ======================= Grid point 418 (84/105) ======================= q-point: ( 0.44 0.11 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 2.927 5.607 2.749) 6.897 1.755 ( 3.536 1.292 2.704) 4.635 1.788 ( -2.420 4.496 -0.555) 5.136 1.843 ( -4.207 2.547 0.018) 4.918 2.665 ( 10.372 -2.823 -1.221) 10.819 2.823 ( -5.810 -3.271 0.614) 6.695 4.893 ( 6.964 -10.368 -0.028) 12.490 5.045 ( -8.140 -12.898 -0.706) 15.268 5.386 ( 5.861 3.962 2.573) 7.528 5.501 ( -3.896 2.274 4.296) 6.229 5.668 ( 7.651 4.894 -4.054) 9.946 5.890 ( -12.947 1.982 -4.245) 13.769 11.763 ( 2.184 -1.938 -1.268) 3.183 11.812 ( -2.775 -2.007 -0.823) 3.522 12.067 ( 4.563 4.198 -1.777) 6.450 12.144 ( -3.225 3.884 -1.793) 5.358 12.643 ( 9.830 -1.240 -0.197) 9.910 12.849 ( -10.936 -2.106 0.314) 11.142 41.584 ( 3.088 0.491 1.901) 3.660 41.638 ( -1.142 -1.022 1.362) 2.051 41.658 ( 1.586 -4.166 0.729) 4.517 41.716 ( -3.063 -6.135 1.216) 6.964 42.011 ( 4.734 10.015 0.637) 11.095 42.081 ( -2.265 9.833 1.078) 10.148 48.230 ( 4.348 -2.804 -4.953) 7.163 48.321 ( -4.774 -2.834 -4.994) 7.467 48.780 ( 9.860 3.444 -0.195) 10.446 48.968 ( -9.127 1.732 -0.483) 9.303 90.161 ( 0.889 -0.094 -1.611) 1.842 90.188 ( -2.105 -0.129 -2.921) 3.603 90.532 ( 1.731 -3.348 -0.578) 3.813 90.567 ( -1.611 -0.875 -0.277) 1.855 90.639 ( 2.505 0.975 0.543) 2.743 90.695 ( -2.957 2.099 0.998) 3.761 92.396 ( 14.872 5.523 -1.289) 15.917 92.668 ( -13.001 2.843 -2.952) 13.632 ======================= Grid point 425 (85/105) ======================= q-point: ( 0.22 0.22 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 2.662 2.662 6.184) 7.240 1.741 ( 4.177 4.177 9.256) 10.980 1.877 ( -0.083 -0.083 -1.881) 1.885 2.101 ( 4.201 4.201 -0.358) 5.951 2.111 ( 6.107 6.107 -7.705) 11.574 2.901 ( -3.409 -3.409 2.798) 5.573 4.678 ( -3.829 -3.829 1.029) 5.512 5.137 ( -10.535 -10.535 -2.397) 15.090 5.316 ( 7.521 7.521 -1.692) 10.770 5.318 ( 1.261 1.261 5.540) 5.819 5.831 ( -1.164 -1.164 1.666) 2.342 6.280 ( -7.535 -7.535 -5.051) 11.792 11.691 ( -0.200 -0.200 -1.939) 1.959 11.881 ( -2.956 -2.956 -0.195) 4.185 11.964 ( 5.413 5.413 -1.382) 7.779 12.292 ( 2.425 2.425 -2.055) 3.998 12.339 ( 2.449 2.449 -0.185) 3.468 13.139 ( -7.288 -7.288 1.267) 10.385 41.494 ( 1.044 1.044 1.725) 2.270 41.525 ( 0.818 0.818 2.285) 2.561 41.718 ( -0.954 -0.954 -0.356) 1.396 41.738 ( -3.968 -3.968 1.251) 5.749 41.932 ( 8.349 8.349 -0.172) 11.809 42.187 ( 5.100 5.100 1.516) 7.369 48.090 ( 0.114 0.114 -4.810) 4.813 48.431 ( -3.957 -3.957 -5.184) 7.628 48.546 ( 7.491 7.491 -0.432) 10.603 49.209 ( -3.355 -3.355 -1.203) 4.895 90.139 ( 0.485 0.485 0.077) 0.691 90.354 ( -4.260 -4.260 -1.619) 6.238 90.372 ( -0.558 -0.558 -3.571) 3.657 90.566 ( 1.009 1.009 -0.013) 1.427 90.628 ( -0.057 -0.057 -0.098) 0.127 90.803 ( 0.080 0.080 2.220) 2.223 91.986 ( 14.409 14.409 1.565) 20.438 93.040 ( -6.561 -6.561 -5.042) 10.560 ======================= Grid point 426 (86/105) ======================= q-point: ( 0.33 0.22 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 2.378 1.944 4.125) 5.143 1.800 ( 2.629 5.346 7.364) 9.472 1.874 ( -0.573 1.453 -0.992) 1.850 2.055 ( -3.102 10.688 -2.949) 11.514 2.368 ( 13.077 -3.049 -4.036) 14.021 2.829 ( -3.946 -4.594 1.236) 6.181 4.645 ( 0.586 -6.325 0.950) 6.422 4.952 ( -8.367 -11.563 -2.389) 14.471 5.338 ( 1.323 -0.518 5.342) 5.528 5.473 ( 6.774 4.461 1.664) 8.280 5.749 ( -4.884 -1.148 -1.904) 5.367 6.136 ( -7.445 0.251 -6.467) 9.864 11.698 ( 0.918 -1.052 -1.875) 2.338 11.823 ( -2.925 -2.625 -0.529) 3.965 12.071 ( 5.308 5.652 -1.518) 7.900 12.285 ( -1.642 5.531 -1.786) 6.040 12.449 ( 7.260 -1.271 -0.679) 7.402 12.976 ( -9.171 -5.629 0.549) 10.775 41.518 ( 1.663 -1.405 0.920) 2.363 41.560 ( 2.380 1.202 3.234) 4.192 41.668 ( -3.177 -4.142 1.064) 5.327 41.693 ( -1.613 -0.553 0.931) 1.943 42.091 ( 7.453 9.728 0.327) 12.259 42.262 ( 2.359 7.611 1.392) 8.088 48.111 ( 2.029 -1.751 -4.586) 5.312 48.344 ( -4.771 -4.198 -4.911) 8.031 48.702 ( 8.209 6.409 -0.287) 10.419 49.125 ( -5.184 -0.790 -0.731) 5.295 90.146 ( 0.244 -0.227 -0.769) 0.839 90.248 ( -4.657 -0.848 -2.409) 5.312 90.411 ( 2.829 -3.045 -2.122) 4.666 90.594 ( 0.438 1.104 -0.141) 1.196 90.614 ( -0.037 -0.262 -0.072) 0.274 90.782 ( -2.064 0.696 1.709) 2.768 92.277 ( 14.577 11.652 -0.134) 18.662 92.901 ( -7.507 -0.857 -3.845) 8.478 ======================= Grid point 427 (87/105) ======================= q-point: ( 0.44 0.22 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 2.575 1.824 3.268) 4.543 1.822 ( -1.833 1.928 3.725) 4.578 1.891 ( 3.822 7.196 0.359) 8.156 1.979 ( -4.492 9.088 -1.374) 10.231 2.592 ( 9.451 -4.323 -2.817) 10.768 2.738 ( -5.675 -4.988 -0.920) 7.611 4.697 ( 4.423 -8.850 0.119) 9.895 4.806 ( -6.514 -10.827 -1.288) 12.701 5.383 ( 3.583 -3.224 5.159) 7.060 5.478 ( -5.193 -4.321 6.006) 9.039 5.787 ( 8.412 6.832 -7.365) 13.103 5.972 ( -9.309 5.296 -6.589) 12.575 11.726 ( 1.843 -1.718 -1.532) 2.949 11.769 ( -2.528 -2.224 -1.024) 3.519 12.167 ( 4.363 5.655 -1.695) 7.341 12.239 ( -3.026 5.587 -1.790) 6.602 12.608 ( 8.795 -2.342 -0.549) 9.118 12.789 ( -9.574 -3.855 -0.107) 10.321 41.559 ( 2.409 -2.891 0.928) 3.876 41.609 ( 1.107 -0.074 2.540) 2.772 41.611 ( -1.380 -2.908 1.413) 3.515 41.656 ( -2.152 0.206 2.129) 3.034 42.213 ( 4.833 10.087 0.766) 11.211 42.274 ( -1.255 9.364 1.139) 9.517 48.168 ( 3.672 -3.201 -4.545) 6.662 48.250 ( -4.650 -4.010 -4.669) 7.714 48.861 ( 7.905 4.492 -0.213) 9.095 49.007 ( -6.809 1.972 -0.360) 7.098 90.153 ( 0.627 -0.808 -1.604) 1.902 90.180 ( -2.336 -0.921 -2.207) 3.343 90.476 ( 3.667 -1.932 -1.228) 4.323 90.547 ( -3.435 -0.983 -0.657) 3.633 90.663 ( 3.306 1.356 0.409) 3.596 90.728 ( -3.207 1.190 0.988) 3.561 92.539 ( 11.834 8.419 -1.550) 14.605 92.741 ( -8.988 4.339 -2.716) 10.344 ======================= Grid point 435 (88/105) ======================= q-point: ( 0.33 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 2.513 2.513 3.150) 4.749 1.870 ( 2.456 2.456 7.884) 8.615 1.918 ( 2.486 2.486 -0.830) 3.612 2.215 ( 0.627 0.627 1.073) 1.392 2.355 ( 5.684 5.684 -8.394) 11.622 2.737 ( -4.612 -4.612 -1.249) 6.641 4.561 ( -2.072 -2.072 1.077) 3.123 4.759 ( -8.055 -8.055 -2.399) 11.641 5.313 ( -1.289 -1.289 5.477) 5.773 5.477 ( -4.693 -4.693 6.588) 9.352 5.775 ( 5.509 5.509 -8.599) 11.603 6.129 ( -1.799 -1.799 -6.780) 7.241 11.688 ( 0.063 0.063 -1.894) 1.896 11.773 ( -2.436 -2.436 -0.828) 3.543 12.181 ( 5.445 5.445 -1.601) 7.866 12.390 ( 2.375 2.375 -2.762) 4.349 12.431 ( 2.143 2.143 0.012) 3.031 12.848 ( -7.167 -7.167 -0.061) 10.136 41.505 ( 0.111 0.111 0.997) 1.009 41.593 ( 0.958 0.958 3.256) 3.527 41.600 ( -1.936 -1.936 1.604) 3.173 41.681 ( -0.755 -0.755 2.015) 2.280 42.267 ( 7.958 7.958 0.634) 11.272 42.384 ( 4.551 4.551 1.354) 6.577 48.093 ( 0.081 0.081 -4.314) 4.316 48.257 ( -4.535 -4.535 -4.602) 7.893 48.829 ( 6.362 6.362 -0.176) 8.999 49.096 ( -2.203 -2.203 -0.401) 3.141 90.137 ( -0.556 -0.556 -1.256) 1.482 90.204 ( -3.136 -3.136 -1.721) 4.758 90.405 ( 2.003 2.003 -2.104) 3.529 90.581 ( -2.026 -2.026 -0.510) 2.910 90.639 ( 2.373 2.373 -0.021) 3.356 90.776 ( -1.137 -1.137 1.240) 2.030 92.509 ( 11.332 11.332 -1.082) 16.062 92.877 ( -1.726 -1.726 -3.132) 3.971 ======================= Grid point 436 (89/105) ======================= q-point: ( 0.44 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 2.899 3.295 3.629) 5.695 1.874 ( -1.852 3.627 5.120) 6.542 2.002 ( 6.065 3.501 0.832) 7.052 2.130 ( -6.394 4.808 0.475) 8.014 2.517 ( 7.899 -2.555 -6.456) 10.517 2.644 ( -5.263 -4.275 -4.312) 8.036 4.563 ( 2.066 -4.660 0.296) 5.106 4.633 ( -4.945 -6.779 -1.208) 8.477 5.307 ( 1.109 -3.782 5.033) 6.392 5.367 ( -4.988 -5.939 5.262) 9.372 5.917 ( 7.787 6.057 -7.916) 12.649 6.054 ( -5.709 2.548 -7.122) 9.476 11.700 ( 1.085 -0.858 -1.655) 2.157 11.730 ( -1.895 -1.722 -1.248) 2.848 12.279 ( 4.479 5.683 -1.740) 7.442 12.355 ( -3.199 6.059 -1.875) 7.104 12.553 ( 7.347 -3.247 -0.850) 8.077 12.701 ( -7.677 -5.048 -0.588) 9.207 41.519 ( 1.246 -1.160 1.117) 2.037 41.551 ( -1.987 -2.191 1.184) 3.186 41.631 ( 1.764 1.159 3.624) 4.194 41.661 ( -1.289 0.226 3.055) 3.324 42.391 ( 4.360 7.628 0.951) 8.838 42.432 ( 0.192 6.432 1.207) 6.547 48.115 ( 2.120 -1.946 -4.234) 5.120 48.174 ( -3.746 -3.579 -4.345) 6.761 48.945 ( 5.386 3.887 -0.087) 6.643 49.037 ( -3.878 0.942 -0.157) 3.994 90.132 ( 0.174 -1.190 -1.528) 1.944 90.151 ( -1.913 -1.811 -1.683) 3.126 90.463 ( 3.434 0.478 -1.378) 3.731 90.529 ( -3.166 -0.907 -0.848) 3.401 90.691 ( 2.753 1.435 0.127) 3.107 90.741 ( -2.311 0.163 0.591) 2.391 92.702 ( 8.056 7.693 -1.860) 11.294 92.822 ( -4.236 3.456 -2.496) 6.010 ======================= Grid point 445 (90/105) ======================= q-point: ( 0.44 0.44 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 3.713 3.713 5.232) 7.413 1.937 ( 0.897 0.897 7.438) 7.545 2.048 ( 3.079 3.079 -0.110) 4.355 2.134 ( -3.778 -3.778 1.957) 5.690 2.518 ( 2.252 2.252 -9.495) 10.015 2.573 ( -3.107 -3.107 -8.097) 9.212 4.514 ( -0.447 -0.447 0.141) 0.648 4.539 ( -2.920 -2.920 -0.517) 4.162 5.255 ( -1.094 -1.094 4.603) 4.856 5.274 ( -3.070 -3.070 4.583) 6.313 6.017 ( 3.947 3.947 -7.804) 9.595 6.068 ( -1.103 -1.103 -7.503) 7.663 11.692 ( 0.086 0.086 -1.625) 1.630 11.703 ( -0.969 -0.969 -1.470) 2.009 12.385 ( 4.995 4.995 -1.853) 7.303 12.460 ( 1.003 1.003 -3.109) 3.418 12.494 ( 0.889 0.889 0.210) 1.274 12.595 ( -5.686 -5.686 -0.901) 8.092 41.510 ( 0.093 0.093 1.219) 1.226 41.521 ( -1.010 -1.010 1.239) 1.891 41.651 ( 0.811 0.811 3.990) 4.151 41.662 ( -0.250 -0.250 3.792) 3.809 42.500 ( 3.306 3.306 1.118) 4.807 42.515 ( 1.820 1.820 1.209) 2.843 48.096 ( 0.038 0.038 -4.083) 4.083 48.117 ( -2.075 -2.075 -4.126) 5.063 49.009 ( 2.457 2.457 0.021) 3.475 49.040 ( -0.706 -0.706 0.001) 0.998 90.114 ( -0.407 -0.407 -1.460) 1.570 90.120 ( -1.071 -1.071 -1.497) 2.130 90.484 ( 1.379 1.379 -1.162) 2.270 90.510 ( -1.163 -1.163 -0.960) 1.904 90.717 ( 1.216 1.216 -0.025) 1.719 90.736 ( -0.671 -0.671 0.152) 0.961 92.822 ( 4.189 4.189 -2.121) 6.293 92.861 ( 0.194 0.194 -2.317) 2.334 ======================= Grid point 486 (91/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -0.000 0.000 -0.000) 0.000 1.624 ( 0.000 0.000 -0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 2.020 ( -0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 5.021 ( -0.000 -0.000 0.000) 0.000 5.021 ( 0.000 0.000 0.000) 0.000 5.098 ( -0.000 -0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 11.694 ( -0.000 0.000 0.000) 0.000 11.694 ( -0.000 -0.000 0.000) 0.000 12.072 ( 0.000 0.000 0.000) 0.000 12.176 ( 0.000 0.000 0.000) 0.000 12.176 ( 0.000 0.000 0.000) 0.000 13.511 ( 0.000 0.000 0.000) 0.000 41.446 ( 0.000 0.000 0.000) 0.000 41.535 ( 0.000 0.000 0.000) 0.000 41.535 ( 0.000 0.000 0.000) 0.000 41.747 ( -0.000 0.000 0.000) 0.000 41.963 ( -0.000 -0.000 0.000) 0.000 41.963 ( -0.000 -0.000 0.000) 0.000 48.003 ( 0.000 0.000 0.000) 0.000 48.197 ( 0.000 0.000 0.000) 0.000 48.528 ( 0.000 0.000 0.000) 0.000 49.366 ( 0.000 -0.000 0.000) 0.000 90.114 ( 0.000 -0.000 0.000) 0.000 90.566 ( 0.000 0.000 0.000) 0.000 90.566 ( 0.000 0.000 0.000) 0.000 90.569 ( -0.000 0.000 0.000) 0.000 90.569 ( -0.000 -0.000 0.000) 0.000 90.644 ( 0.000 0.000 0.000) 0.000 91.327 ( -0.000 0.000 -0.000) 0.000 93.393 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 488 (92/105) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.603 0.000 -0.000) 0.603 1.711 ( 7.377 0.000 -0.000) 7.377 1.724 ( 0.056 0.000 0.000) 0.056 1.771 ( 4.250 0.000 0.000) 4.250 2.014 ( 0.545 0.000 0.000) 0.545 3.058 ( -1.571 0.000 0.000) 1.571 4.919 ( -5.670 0.000 0.000) 5.670 5.042 ( 2.108 0.000 0.000) 2.108 5.207 ( 6.726 0.000 0.000) 6.726 5.650 ( -2.160 0.000 0.000) 2.160 5.651 ( -1.922 0.000 0.000) 1.922 6.701 ( -8.713 0.000 0.000) 8.713 11.698 ( 0.448 0.000 0.000) 0.448 11.722 ( 2.815 0.000 0.000) 2.815 12.029 ( -3.295 0.000 0.000) 3.295 12.174 ( -0.217 0.000 0.000) 0.217 12.228 ( 4.290 0.000 0.000) 4.290 13.459 ( -5.193 0.000 0.000) 5.193 41.458 ( 1.203 0.000 0.000) 1.203 41.554 ( 1.866 0.000 0.000) 1.866 41.569 ( 3.316 0.000 0.000) 3.316 41.740 ( -0.723 0.000 0.000) 0.723 41.956 ( -0.763 0.000 0.000) 0.763 41.971 ( 0.689 0.000 0.000) 0.689 48.017 ( 1.465 0.000 0.000) 1.465 48.240 ( 4.306 0.000 0.000) 4.306 48.510 ( -1.814 0.000 0.000) 1.814 49.338 ( -2.857 0.000 0.000) 2.857 90.120 ( 0.612 0.000 0.000) 0.612 90.444 ( -7.983 0.000 0.000) 7.983 90.567 ( 0.118 0.000 0.000) 0.118 90.570 ( 0.096 0.000 0.000) 0.096 90.576 ( 0.870 0.000 0.000) 0.870 90.718 ( 2.939 0.000 0.000) 2.939 91.432 ( 10.265 0.000 0.000) 10.265 93.317 ( -7.418 0.000 0.000) 7.418 ======================= Grid point 490 (93/105) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 1.050 0.000 -0.000) 1.050 1.725 ( -0.038 0.000 0.000) 0.038 1.799 ( 0.172 0.000 -0.000) 0.172 1.854 ( 3.252 0.000 0.000) 3.252 2.132 ( 12.304 0.000 0.000) 12.304 3.018 ( -2.340 0.000 0.000) 2.340 4.846 ( -1.233 0.000 0.000) 1.233 5.102 ( 3.894 0.000 0.000) 3.894 5.334 ( 6.283 0.000 0.000) 6.283 5.579 ( -5.263 0.000 0.000) 5.263 5.596 ( -3.600 0.000 0.000) 3.600 6.466 ( -14.554 0.000 0.000) 14.554 11.712 ( 0.981 0.000 0.000) 0.981 11.798 ( 4.743 0.000 0.000) 4.743 11.960 ( -3.595 0.000 0.000) 3.595 12.164 ( -0.856 0.000 0.000) 0.856 12.330 ( 6.156 0.000 0.000) 6.156 13.314 ( -9.289 0.000 0.000) 9.289 41.492 ( 2.212 0.000 0.000) 2.212 41.606 ( 3.303 0.000 0.000) 3.303 41.657 ( 5.416 0.000 0.000) 5.416 41.720 ( -1.318 0.000 0.000) 1.318 41.933 ( -1.614 0.000 0.000) 1.614 41.985 ( 0.500 0.000 0.000) 0.500 48.059 ( 2.787 0.000 0.000) 2.787 48.361 ( 7.812 0.000 0.000) 7.812 48.460 ( -3.295 0.000 0.000) 3.295 49.255 ( -5.599 0.000 0.000) 5.599 90.136 ( 0.867 0.000 -0.000) 0.867 90.298 ( -6.581 0.000 0.000) 6.581 90.570 ( 0.184 0.000 0.000) 0.184 90.573 ( 0.144 0.000 0.000) 0.144 90.595 ( 0.931 0.000 0.000) 0.931 90.739 ( -0.406 0.000 0.000) 0.406 91.698 ( 15.856 0.000 0.000) 15.856 93.121 ( -11.957 0.000 0.000) 11.957 ======================= Grid point 492 (94/105) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 1.223 0.000 -0.000) 1.223 1.721 ( -0.331 0.000 0.000) 0.331 1.778 ( -0.991 0.000 0.000) 0.991 1.877 ( -0.880 0.000 0.000) 0.880 2.418 ( 15.093 0.000 0.000) 15.093 2.963 ( -3.521 0.000 0.000) 3.521 4.883 ( 5.044 0.000 0.000) 5.044 5.191 ( 5.119 0.000 0.000) 5.119 5.440 ( -8.857 0.000 -0.000) 8.857 5.463 ( 7.155 0.000 0.000) 7.155 5.513 ( -4.852 0.000 0.000) 4.852 6.159 ( -16.002 0.000 0.000) 16.002 11.737 ( 1.623 0.000 0.000) 1.623 11.891 ( -3.418 0.000 0.000) 3.418 11.899 ( 5.364 0.000 0.000) 5.364 12.137 ( -2.030 0.000 0.000) 2.030 12.471 ( 8.279 0.000 0.000) 8.279 13.106 ( -11.541 0.000 0.000) 11.541 41.541 ( 2.740 0.000 0.000) 2.740 41.679 ( 4.037 0.000 0.000) 4.037 41.688 ( -1.860 0.000 0.000) 1.860 41.770 ( 5.822 0.000 0.000) 5.822 41.892 ( -2.553 0.000 0.000) 2.553 41.983 ( -0.774 0.000 0.000) 0.774 48.125 ( 3.826 0.000 0.000) 3.826 48.385 ( -4.247 0.000 0.000) 4.247 48.538 ( 9.966 0.000 0.000) 9.966 49.120 ( -8.024 0.000 0.000) 8.024 90.149 ( 0.325 0.000 -0.000) 0.325 90.195 ( -3.774 0.000 0.000) 3.774 90.574 ( 0.169 0.000 0.000) 0.169 90.576 ( 0.120 0.000 0.000) 0.120 90.611 ( 0.855 0.000 0.000) 0.855 90.714 ( -1.929 0.000 0.000) 1.929 92.021 ( 16.473 0.000 0.000) 16.473 92.870 ( -13.270 0.000 0.000) 13.270 ======================= Grid point 494 (95/105) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 1.093 0.000 -0.000) 1.093 1.711 ( -0.740 0.000 0.000) 0.740 1.783 ( 1.648 0.000 0.000) 1.648 1.834 ( -2.991 0.000 0.000) 2.991 2.685 ( 11.629 0.000 0.000) 11.629 2.866 ( -6.840 0.000 0.000) 6.840 5.033 ( 9.710 0.000 0.000) 9.710 5.241 ( -10.947 0.000 0.000) 10.947 5.298 ( 5.674 0.000 0.000) 5.674 5.410 ( -5.567 0.000 0.000) 5.567 5.629 ( 10.060 0.000 0.000) 10.060 5.863 ( -13.756 0.000 0.000) 13.756 11.776 ( 2.322 0.000 0.000) 2.322 11.828 ( -2.962 0.000 0.000) 2.962 12.001 ( 4.797 0.000 0.000) 4.797 12.083 ( -3.501 0.000 0.000) 3.501 12.655 ( 10.418 0.000 0.000) 10.418 12.875 ( -11.775 0.000 0.000) 11.775 41.596 ( 2.745 0.000 0.000) 2.745 41.647 ( -2.380 0.000 0.000) 2.380 41.759 ( 4.026 0.000 0.000) 4.026 41.833 ( -3.441 0.000 0.000) 3.441 41.876 ( 4.712 0.000 0.000) 4.712 41.950 ( -2.751 0.000 0.000) 2.751 48.207 ( 4.466 0.000 0.000) 4.466 48.297 ( -4.626 0.000 0.000) 4.626 48.742 ( 10.583 0.000 0.000) 10.583 48.944 ( -9.818 0.000 0.000) 9.818 90.148 ( -0.267 0.000 -0.000) 0.267 90.150 ( -0.920 0.000 0.000) 0.920 90.577 ( 0.083 0.000 0.000) 0.083 90.577 ( 0.031 0.000 -0.000) 0.031 90.634 ( 1.554 0.000 0.000) 1.554 90.672 ( -2.208 0.000 0.000) 2.208 92.329 ( 14.873 0.000 0.000) 14.873 92.607 ( -13.598 0.000 0.000) 13.598 ======================= Grid point 506 (96/105) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 3.069 3.069 -0.000) 4.340 1.731 ( 5.135 5.135 -0.000) 7.262 1.763 ( 1.677 1.677 0.000) 2.372 1.778 ( 2.459 2.459 0.000) 3.477 2.006 ( 0.066 0.066 0.000) 0.094 3.039 ( -1.766 -1.766 0.000) 2.497 4.856 ( -4.702 -4.702 0.000) 6.649 5.080 ( 3.230 3.230 0.000) 4.568 5.258 ( 4.268 4.268 0.000) 6.036 5.503 ( -8.002 -8.002 0.000) 11.317 5.755 ( 3.614 3.614 0.000) 5.110 6.617 ( -8.295 -8.295 0.000) 11.731 11.685 ( -0.385 -0.385 0.000) 0.545 11.767 ( 3.563 3.563 0.000) 5.039 11.996 ( -2.791 -2.791 0.000) 3.947 12.201 ( 1.253 1.253 0.000) 1.771 12.241 ( 2.337 2.337 0.000) 3.305 13.409 ( -4.948 -4.948 0.000) 6.997 41.469 ( 1.091 1.091 0.000) 1.543 41.532 ( -0.084 -0.084 0.000) 0.119 41.645 ( 5.391 5.391 0.000) 7.624 41.734 ( -0.540 -0.540 0.000) 0.764 41.898 ( -3.083 -3.083 0.000) 4.360 42.032 ( 3.331 3.331 0.000) 4.710 48.022 ( 0.616 0.616 0.000) 0.872 48.289 ( 4.733 4.733 0.000) 6.693 48.491 ( -1.918 -1.918 0.000) 2.712 49.313 ( -2.484 -2.484 0.000) 3.513 90.125 ( 0.516 0.516 0.000) 0.730 90.418 ( -3.815 -3.815 0.000) 5.396 90.497 ( -3.370 -3.370 0.000) 4.766 90.557 ( -0.287 -0.287 0.000) 0.407 90.596 ( 1.234 1.234 0.000) 1.745 90.773 ( 2.827 2.827 0.000) 3.998 91.530 ( 9.672 9.672 0.000) 13.678 93.252 ( -6.417 -6.417 0.000) 9.075 ======================= Grid point 508 (97/105) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 0.897 5.715 -0.000) 5.785 1.768 ( 0.020 3.790 0.000) 3.790 1.818 ( 0.096 3.579 -0.000) 3.580 1.855 ( 3.312 0.335 0.000) 3.329 2.112 ( 12.019 -1.765 0.000) 12.148 2.994 ( -2.770 -2.412 0.000) 3.673 4.783 ( -2.003 -5.095 0.000) 5.475 5.164 ( 5.355 5.442 0.000) 7.635 5.345 ( -8.069 -12.563 0.000) 14.931 5.349 ( 4.793 1.282 -0.000) 4.961 5.781 ( -1.261 7.343 0.000) 7.450 6.395 ( -13.555 -6.815 0.000) 15.172 11.688 ( 0.688 -1.445 0.000) 1.600 11.851 ( 4.879 4.381 0.000) 6.557 11.934 ( -3.387 -2.344 0.000) 4.119 12.201 ( -0.752 3.360 0.000) 3.443 12.328 ( 5.838 -0.203 0.000) 5.842 13.271 ( -8.854 -4.267 0.000) 9.829 41.500 ( 2.094 0.648 0.000) 2.192 41.552 ( 1.971 -1.954 0.000) 2.775 41.718 ( -1.101 -0.130 0.000) 1.109 41.767 ( 6.826 7.677 0.000) 10.273 41.841 ( -2.779 -5.157 0.000) 5.858 42.089 ( 2.273 6.324 0.000) 6.720 48.047 ( 2.021 -0.881 0.000) 2.205 48.415 ( 7.847 5.078 0.000) 9.346 48.438 ( -3.465 -2.183 0.000) 4.096 49.241 ( -4.924 -1.445 0.000) 5.131 90.138 ( 0.650 0.194 -0.000) 0.679 90.306 ( -6.071 0.849 0.000) 6.130 90.477 ( 0.273 -7.187 0.000) 7.192 90.560 ( 0.579 -0.363 0.000) 0.684 90.614 ( 0.461 1.206 0.000) 1.292 90.795 ( -0.462 3.154 0.000) 3.188 91.783 ( 15.226 8.453 0.000) 17.416 93.083 ( -10.280 -3.747 0.000) 10.942 ======================= Grid point 510 (98/105) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 1.241 5.018 -0.000) 5.169 1.769 ( 0.061 4.285 0.000) 4.285 1.792 ( -1.439 3.747 0.000) 4.014 1.882 ( -0.688 0.651 0.000) 0.947 2.392 ( 14.706 -2.519 0.000) 14.920 2.930 ( -3.920 -3.303 0.000) 5.126 4.792 ( 3.026 -7.169 0.000) 7.781 5.189 ( -7.813 -14.439 0.000) 16.417 5.283 ( 6.424 7.306 0.000) 9.729 5.455 ( 6.527 -0.658 0.000) 6.560 5.704 ( -6.321 7.878 0.000) 10.100 6.115 ( -14.366 -3.712 0.000) 14.838 11.711 ( 1.605 -1.959 0.000) 2.533 11.867 ( -3.377 -2.145 0.000) 4.001 11.952 ( 5.182 4.540 0.000) 6.889 12.175 ( -1.906 3.613 0.000) 4.085 12.464 ( 8.022 -0.754 0.000) 8.057 13.073 ( -11.013 -3.305 0.000) 11.498 41.548 ( 2.717 0.342 0.000) 2.738 41.603 ( 3.023 -3.495 0.000) 4.621 41.691 ( -1.693 0.236 0.000) 1.709 41.787 ( -2.812 -6.074 0.000) 6.694 41.902 ( 6.662 9.287 0.000) 11.429 42.115 ( 0.197 8.578 0.000) 8.580 48.101 ( 3.426 -2.027 0.000) 3.981 48.359 ( -4.421 -2.494 0.000) 5.076 48.587 ( 9.482 4.607 0.000) 10.542 49.122 ( -7.161 0.058 0.000) 7.162 90.147 ( 0.161 -0.231 -0.000) 0.282 90.205 ( -3.916 0.978 0.000) 4.036 90.494 ( 1.313 -6.051 0.000) 6.192 90.577 ( 0.742 0.423 0.000) 0.854 90.615 ( 0.047 0.184 0.000) 0.190 90.764 ( -2.476 2.974 0.000) 3.870 92.094 ( 15.741 7.120 0.000) 17.277 92.867 ( -11.444 -0.289 0.000) 11.448 ======================= Grid point 512 (99/105) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 0.321 7.315 -0.000) 7.322 1.770 ( 0.022 5.387 0.000) 5.387 1.787 ( 1.780 0.452 0.000) 1.837 1.841 ( -2.991 0.976 0.000) 3.146 2.652 ( 11.269 -3.323 0.000) 11.748 2.828 ( -6.831 -3.723 0.000) 7.780 4.892 ( 6.676 -10.300 0.000) 12.274 5.037 ( -7.728 -13.319 0.000) 15.399 5.410 ( 6.692 6.442 0.000) 9.289 5.555 ( -8.066 6.284 0.000) 10.224 5.620 ( 10.293 0.187 0.000) 10.294 5.848 ( -12.718 -0.227 0.000) 12.720 11.750 ( 2.399 -2.102 0.000) 3.190 11.804 ( -3.021 -2.104 0.000) 3.681 12.048 ( 4.512 4.280 0.000) 6.219 12.125 ( -3.259 3.901 0.000) 5.083 12.641 ( 10.028 -1.383 0.000) 10.123 12.852 ( -11.269 -2.272 0.000) 11.496 41.603 ( 2.716 0.375 0.000) 2.742 41.652 ( -2.282 0.403 0.000) 2.317 41.666 ( 3.305 -4.929 0.000) 5.934 41.729 ( -3.106 -5.904 0.000) 6.671 42.018 ( 5.016 10.044 0.000) 11.226 42.093 ( -2.471 9.832 0.000) 10.138 48.178 ( 4.374 -2.599 0.000) 5.087 48.268 ( -4.720 -2.693 0.000) 5.434 48.778 ( 9.777 3.395 0.000) 10.349 48.963 ( -8.900 1.768 0.000) 9.074 90.146 ( -0.064 -0.239 -0.000) 0.248 90.155 ( -1.305 0.355 0.000) 1.353 90.526 ( 1.903 -3.746 0.000) 4.201 90.564 ( -1.740 -1.106 0.000) 2.062 90.645 ( 2.743 0.966 0.000) 2.908 90.706 ( -3.239 2.211 0.000) 3.921 92.385 ( 13.809 5.404 0.000) 14.828 92.637 ( -12.081 2.949 0.000) 12.435 ======================= Grid point 526 (100/105) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.271 0.271 0.000) 0.384 1.829 ( 1.618 1.618 -0.000) 2.288 1.884 ( 2.612 2.612 -0.000) 3.693 1.984 ( 7.126 7.126 0.000) 10.077 2.098 ( 4.196 4.196 0.000) 5.934 2.929 ( -4.005 -4.005 0.000) 5.663 4.690 ( -3.663 -3.663 0.000) 5.181 5.112 ( -10.869 -10.869 0.000) 15.371 5.296 ( 7.826 7.826 0.000) 11.068 5.376 ( 1.452 1.452 0.000) 2.054 5.849 ( -1.068 -1.068 0.000) 1.510 6.229 ( -9.042 -9.042 0.000) 12.788 11.671 ( -0.247 -0.247 0.000) 0.349 11.879 ( -3.076 -3.076 0.000) 4.350 11.949 ( 5.377 5.377 0.000) 7.604 12.270 ( 2.203 2.203 0.000) 3.116 12.337 ( 2.492 2.492 0.000) 3.524 13.153 ( -7.646 -7.646 0.000) 10.813 41.508 ( 0.387 0.387 0.000) 0.548 41.553 ( 1.619 1.619 0.000) 2.290 41.713 ( -0.456 -0.456 0.000) 0.645 41.751 ( -4.005 -4.005 0.000) 5.664 41.930 ( 8.661 8.661 0.000) 12.248 42.204 ( 5.062 5.062 0.000) 7.159 48.039 ( 0.296 0.296 0.000) 0.419 48.377 ( -3.823 -3.823 0.000) 5.407 48.542 ( 7.530 7.530 0.000) 10.649 49.196 ( -3.108 -3.108 0.000) 4.395 90.141 ( 0.050 0.050 -0.000) 0.071 90.333 ( -0.289 -0.289 0.000) 0.408 90.337 ( -4.357 -4.357 0.000) 6.162 90.566 ( 1.011 1.011 0.000) 1.430 90.627 ( -0.127 -0.127 0.000) 0.179 90.826 ( -0.040 -0.040 0.000) 0.057 92.006 ( 13.455 13.455 0.000) 19.028 92.985 ( -5.900 -5.900 0.000) 8.344 ======================= Grid point 528 (101/105) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 0.869 0.812 0.000) 1.189 1.851 ( 0.994 3.289 0.000) 3.436 1.918 ( 0.362 3.171 -0.000) 3.191 1.989 ( -1.990 12.685 0.000) 12.841 2.325 ( 13.437 -4.198 0.000) 14.077 2.841 ( -5.014 -5.543 0.000) 7.474 4.656 ( 0.360 -6.006 0.000) 6.016 4.926 ( -8.043 -11.939 0.000) 14.395 5.392 ( 1.509 0.696 0.000) 1.661 5.484 ( 10.101 6.523 0.000) 12.025 5.736 ( -9.218 -4.973 0.000) 10.474 6.069 ( -7.575 -0.225 0.000) 7.579 11.679 ( 1.031 -1.135 0.000) 1.533 11.817 ( -3.153 -2.738 0.000) 4.176 12.055 ( 5.210 5.641 0.000) 7.679 12.266 ( -1.614 5.353 0.000) 5.591 12.443 ( 7.192 -1.294 0.000) 7.307 12.981 ( -9.548 -5.935 0.000) 11.242 41.528 ( 1.657 -1.466 0.000) 2.212 41.595 ( 2.362 1.594 0.000) 2.850 41.679 ( -3.139 -3.591 0.000) 4.770 41.702 ( -1.004 -0.486 0.000) 1.115 42.094 ( 7.701 9.872 0.000) 12.520 42.277 ( 2.251 7.602 0.000) 7.928 48.062 ( 2.109 -1.553 0.000) 2.619 48.293 ( -4.631 -4.044 0.000) 6.148 48.699 ( 8.278 6.431 0.000) 10.483 49.117 ( -4.943 -0.615 0.000) 4.982 90.138 ( -0.260 -0.601 0.000) 0.655 90.222 ( -4.673 0.043 0.000) 4.673 90.389 ( 3.386 -3.556 0.000) 4.911 90.592 ( -0.102 0.858 0.000) 0.864 90.613 ( 0.466 -0.207 0.000) 0.510 90.800 ( -2.434 0.575 0.000) 2.501 92.279 ( 13.677 11.095 0.000) 17.612 92.860 ( -6.829 -0.449 0.000) 6.844 ======================= Grid point 530 (102/105) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 2.368 1.768 0.000) 2.955 1.853 ( -1.541 2.638 0.000) 3.055 1.918 ( 0.791 6.738 -0.000) 6.784 1.949 ( -1.954 10.135 0.000) 10.322 2.561 ( 10.280 -5.692 0.000) 11.751 2.727 ( -6.861 -6.307 0.000) 9.319 4.699 ( 3.731 -8.682 0.000) 9.450 4.793 ( -5.702 -10.991 0.000) 12.382 5.437 ( 3.719 -2.963 0.000) 4.755 5.553 ( -8.189 -5.264 0.000) 9.735 5.697 ( 11.128 6.883 0.000) 13.085 5.904 ( -9.601 4.885 0.000) 10.773 11.710 ( 2.083 -1.822 0.000) 2.767 11.758 ( -2.811 -2.335 0.000) 3.654 12.149 ( 4.278 5.646 0.000) 7.084 12.220 ( -3.000 5.549 0.000) 6.308 12.602 ( 8.945 -2.525 0.000) 9.294 12.788 ( -9.866 -4.103 0.000) 10.686 41.569 ( 2.440 -2.785 0.000) 3.703 41.621 ( -2.798 -3.612 0.000) 4.569 41.640 ( 2.179 1.232 0.000) 2.503 41.678 ( -1.589 0.602 0.000) 1.699 42.221 ( 5.064 10.165 0.000) 11.357 42.286 ( -1.436 9.394 0.000) 9.503 48.120 ( 3.657 -3.005 0.000) 4.734 48.202 ( -4.554 -3.832 0.000) 5.951 48.859 ( 7.885 4.535 0.000) 9.096 49.003 ( -6.661 2.071 0.000) 6.976 90.136 ( 0.210 -0.801 0.000) 0.828 90.156 ( -2.071 -0.472 0.000) 2.124 90.463 ( 4.027 -2.188 0.000) 4.583 90.540 ( -3.662 -1.152 0.000) 3.839 90.667 ( 3.555 1.226 0.000) 3.761 90.739 ( -3.575 1.051 0.000) 3.727 92.524 ( 11.086 8.235 0.000) 13.810 92.713 ( -8.322 4.470 0.000) 9.446 ======================= Grid point 546 (103/105) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 2.251 2.251 0.000) 3.184 1.908 ( 2.726 2.726 0.000) 3.855 1.974 ( 1.987 1.987 0.000) 2.810 2.225 ( 1.215 1.215 0.000) 1.718 2.244 ( 5.642 5.642 0.000) 7.979 2.722 ( -6.334 -6.334 0.000) 8.958 4.574 ( -2.214 -2.214 0.000) 3.131 4.732 ( -7.720 -7.720 0.000) 10.918 5.370 ( -1.489 -1.489 0.000) 2.105 5.578 ( -9.179 -9.179 0.000) 12.981 5.652 ( 9.291 9.291 -0.000) 13.139 6.060 ( -1.877 -1.877 0.000) 2.655 11.669 ( 0.126 0.126 0.000) 0.179 11.764 ( -2.634 -2.634 0.000) 3.726 12.164 ( 5.367 5.367 0.000) 7.591 12.361 ( 2.232 2.232 0.000) 3.157 12.432 ( 2.203 2.203 0.000) 3.115 12.848 ( -7.475 -7.475 0.000) 10.571 41.515 ( 0.191 0.191 0.000) 0.270 41.611 ( -2.899 -2.899 0.000) 4.100 41.632 ( 2.028 2.028 0.000) 2.868 41.702 ( -0.118 -0.118 0.000) 0.167 42.274 ( 8.130 8.130 0.000) 11.498 42.399 ( 4.493 4.493 0.000) 6.354 48.048 ( 0.180 0.180 0.000) 0.254 48.209 ( -4.380 -4.380 0.000) 6.194 48.828 ( 6.428 6.428 0.000) 9.090 49.092 ( -2.037 -2.037 0.000) 2.880 90.124 ( -0.740 -0.740 0.000) 1.046 90.186 ( -3.087 -3.087 0.000) 4.366 90.383 ( 2.366 2.366 0.000) 3.347 90.576 ( -2.168 -2.168 0.000) 3.066 90.638 ( 2.373 2.373 0.000) 3.356 90.789 ( -1.477 -1.477 0.000) 2.089 92.500 ( 10.818 10.818 0.000) 15.299 92.844 ( -1.330 -1.330 0.000) 1.881 ======================= Grid point 548 (104/105) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 3.522 3.905 0.000) 5.259 1.923 ( -1.905 4.795 0.000) 5.159 2.028 ( 4.365 3.480 0.000) 5.582 2.128 ( -5.423 6.994 0.000) 8.850 2.443 ( 8.911 -5.632 0.000) 10.541 2.594 ( -6.857 -6.791 0.000) 9.651 4.567 ( 1.308 -4.617 0.000) 4.798 4.619 ( -4.024 -6.554 0.000) 7.691 5.359 ( 0.969 -4.025 0.000) 4.140 5.424 ( -5.829 -6.672 0.000) 8.859 5.832 ( 8.734 6.278 0.000) 10.756 5.981 ( -6.103 2.340 0.000) 6.536 11.683 ( 1.269 -0.880 0.000) 1.544 11.717 ( -2.129 -1.843 0.000) 2.816 12.261 ( 4.392 5.621 0.000) 7.133 12.334 ( -3.051 5.901 0.000) 6.643 12.545 ( 7.312 -3.254 0.000) 8.003 12.696 ( -7.885 -5.258 0.000) 9.478 41.531 ( 1.293 -1.082 0.000) 1.686 41.564 ( -2.012 -2.137 0.000) 2.935 41.669 ( 1.608 1.470 0.000) 2.178 41.693 ( -0.833 0.722 0.000) 1.103 42.401 ( 4.524 7.722 0.000) 8.950 42.445 ( 0.072 6.445 0.000) 6.445 48.071 ( 2.117 -1.819 0.000) 2.791 48.128 ( -3.647 -3.430 0.000) 5.006 48.945 ( 5.394 3.962 0.000) 6.692 49.035 ( -3.788 1.050 0.000) 3.931 90.116 ( 0.064 -1.120 0.000) 1.122 90.134 ( -1.859 -1.622 0.000) 2.467 90.448 ( 3.768 0.519 0.000) 3.803 90.520 ( -3.387 -0.977 0.000) 3.525 90.692 ( 2.921 1.293 0.000) 3.194 90.748 ( -2.631 -0.094 0.000) 2.632 92.684 ( 7.638 7.514 0.000) 10.714 92.796 ( -3.863 3.567 0.000) 5.258 ======================= Grid point 566 (105/105) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.84e-05 1.84e-05 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 5.114 5.114 0.000) 7.233 2.033 ( 0.864 0.864 0.000) 1.222 2.044 ( 3.495 3.495 0.000) 4.943 2.162 ( -4.103 -4.103 0.000) 5.802 2.399 ( 2.034 2.034 0.000) 2.877 2.476 ( -5.115 -5.115 0.000) 7.233 4.516 ( -0.727 -0.727 0.000) 1.028 4.533 ( -2.441 -2.441 0.000) 3.453 5.303 ( -1.261 -1.261 0.000) 1.784 5.322 ( -3.291 -3.291 0.000) 4.655 5.935 ( 4.147 4.147 0.000) 5.865 5.990 ( -1.318 -1.318 0.000) 1.864 11.676 ( 0.140 0.140 0.000) 0.198 11.688 ( -1.075 -1.075 0.000) 1.520 12.364 ( 4.827 4.827 0.000) 6.827 12.428 ( 0.960 0.960 0.000) 1.357 12.496 ( 0.922 0.922 0.000) 1.304 12.587 ( -5.679 -5.679 0.000) 8.031 41.523 ( 0.124 0.124 0.000) 0.176 41.534 ( -1.001 -1.001 0.000) 1.416 41.693 ( 0.867 0.867 0.000) 1.226 41.701 ( 0.019 0.019 0.000) 0.028 42.512 ( 3.378 3.378 0.000) 4.777 42.528 ( 1.790 1.790 0.000) 2.532 48.053 ( 0.070 0.070 0.000) 0.099 48.074 ( -2.004 -2.004 0.000) 2.834 49.009 ( 2.485 2.485 0.000) 3.514 49.040 ( -0.653 -0.653 0.000) 0.924 90.099 ( -0.392 -0.392 0.000) 0.555 90.105 ( -1.013 -1.013 0.000) 1.433 90.471 ( 1.508 1.508 0.000) 2.132 90.499 ( -1.240 -1.240 0.000) 1.754 90.717 ( 1.216 1.216 0.000) 1.719 90.738 ( -0.855 -0.855 0.000) 1.209 92.801 ( 4.050 4.050 0.000) 5.727 92.837 ( 0.303 0.303 0.000) 0.428 =================== 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 3/34992 10.0 54.510 54.510 48.681 0.000 0.000 0.000 3/34992 20.0 21.495 21.495 23.170 0.000 0.000 0.000 3/34992 30.0 13.808 13.808 14.692 0.000 0.000 0.000 3/34992 40.0 10.105 10.105 10.471 0.000 0.000 0.000 3/34992 50.0 7.885 7.885 7.998 0.000 0.000 0.000 3/34992 60.0 6.457 6.457 6.423 0.000 0.000 0.000 3/34992 70.0 5.481 5.481 5.356 0.000 0.000 0.000 3/34992 80.0 4.778 4.778 4.595 0.000 0.000 0.000 3/34992 90.0 4.248 4.248 4.027 0.000 0.000 0.000 3/34992 100.0 3.834 3.834 3.588 0.000 0.000 0.000 3/34992 110.0 3.502 3.502 3.239 0.000 0.000 0.000 3/34992 120.0 3.229 3.229 2.954 0.000 0.000 0.000 3/34992 130.0 3.000 3.000 2.718 0.000 0.000 0.000 3/34992 140.0 2.805 2.805 2.519 0.000 0.000 0.000 3/34992 150.0 2.636 2.636 2.348 0.000 0.000 0.000 3/34992 160.0 2.488 2.488 2.199 0.000 0.000 0.000 3/34992 170.0 2.357 2.357 2.069 0.000 0.000 0.000 3/34992 180.0 2.240 2.240 1.954 0.000 0.000 0.000 3/34992 190.0 2.135 2.135 1.852 0.000 0.000 0.000 3/34992 200.0 2.040 2.040 1.760 0.000 0.000 0.000 3/34992 210.0 1.953 1.953 1.678 0.000 0.000 0.000 3/34992 220.0 1.874 1.874 1.603 0.000 0.000 0.000 3/34992 230.0 1.802 1.802 1.534 0.000 0.000 0.000 3/34992 240.0 1.735 1.735 1.472 0.000 0.000 0.000 3/34992 250.0 1.673 1.673 1.415 0.000 0.000 0.000 3/34992 260.0 1.616 1.616 1.362 0.000 0.000 0.000 3/34992 270.0 1.563 1.563 1.313 0.000 0.000 0.000 3/34992 280.0 1.514 1.514 1.268 0.000 0.000 0.000 3/34992 290.0 1.468 1.468 1.226 0.000 0.000 0.000 3/34992 300.0 1.425 1.425 1.187 0.000 0.000 0.000 3/34992 310.0 1.385 1.385 1.151 0.000 0.000 0.000 3/34992 320.0 1.347 1.347 1.117 0.000 0.000 0.000 3/34992 330.0 1.312 1.312 1.085 0.000 0.000 0.000 3/34992 340.0 1.278 1.278 1.055 0.000 0.000 0.000 3/34992 350.0 1.247 1.247 1.027 0.000 0.000 0.000 3/34992 360.0 1.217 1.217 1.000 0.000 0.000 0.000 3/34992 370.0 1.189 1.189 0.975 0.000 0.000 0.000 3/34992 380.0 1.162 1.162 0.952 0.000 0.000 0.000 3/34992 390.0 1.136 1.136 0.929 0.000 0.000 0.000 3/34992 400.0 1.112 1.112 0.908 0.000 0.000 0.000 3/34992 410.0 1.088 1.088 0.888 0.000 0.000 0.000 3/34992 420.0 1.066 1.066 0.868 0.000 0.000 0.000 3/34992 430.0 1.045 1.045 0.850 0.000 0.000 0.000 3/34992 440.0 1.024 1.024 0.832 0.000 0.000 0.000 3/34992 450.0 1.005 1.005 0.815 0.000 0.000 0.000 3/34992 460.0 0.986 0.986 0.799 0.000 0.000 0.000 3/34992 470.0 0.967 0.967 0.784 0.000 0.000 0.000 3/34992 480.0 0.950 0.950 0.769 0.000 0.000 0.000 3/34992 490.0 0.933 0.933 0.754 0.000 0.000 0.000 3/34992 500.0 0.916 0.916 0.741 0.000 0.000 0.000 3/34992 510.0 0.901 0.901 0.727 0.000 0.000 0.000 3/34992 520.0 0.885 0.885 0.714 0.000 0.000 0.000 3/34992 530.0 0.870 0.870 0.702 0.000 0.000 0.000 3/34992 540.0 0.856 0.856 0.690 0.000 0.000 0.000 3/34992 550.0 0.842 0.842 0.679 0.000 0.000 0.000 3/34992 560.0 0.829 0.829 0.667 0.000 0.000 0.000 3/34992 570.0 0.815 0.815 0.657 0.000 0.000 0.000 3/34992 580.0 0.803 0.803 0.646 0.000 0.000 0.000 3/34992 590.0 0.790 0.790 0.636 0.000 0.000 0.000 3/34992 600.0 0.778 0.778 0.626 0.000 0.000 0.000 3/34992 610.0 0.767 0.767 0.616 0.000 0.000 0.000 3/34992 620.0 0.755 0.755 0.607 0.000 0.000 0.000 3/34992 630.0 0.744 0.744 0.598 0.000 0.000 0.000 3/34992 640.0 0.733 0.733 0.589 0.000 0.000 0.000 3/34992 650.0 0.723 0.723 0.581 0.000 0.000 0.000 3/34992 660.0 0.713 0.713 0.572 0.000 0.000 0.000 3/34992 670.0 0.703 0.703 0.564 0.000 0.000 0.000 3/34992 680.0 0.693 0.693 0.557 0.000 0.000 0.000 3/34992 690.0 0.684 0.684 0.549 0.000 0.000 0.000 3/34992 700.0 0.675 0.675 0.542 0.000 0.000 0.000 3/34992 710.0 0.666 0.666 0.534 0.000 0.000 0.000 3/34992 720.0 0.657 0.657 0.527 0.000 0.000 0.000 3/34992 730.0 0.649 0.649 0.520 0.000 0.000 0.000 3/34992 740.0 0.640 0.640 0.514 0.000 0.000 0.000 3/34992 750.0 0.632 0.632 0.507 0.000 0.000 0.000 3/34992 760.0 0.624 0.624 0.501 0.000 0.000 0.000 3/34992 770.0 0.617 0.617 0.494 0.000 0.000 0.000 3/34992 780.0 0.609 0.609 0.488 0.000 0.000 0.000 3/34992 790.0 0.602 0.602 0.482 0.000 0.000 0.000 3/34992 800.0 0.595 0.595 0.477 0.000 0.000 0.000 3/34992 810.0 0.588 0.588 0.471 0.000 0.000 0.000 3/34992 820.0 0.581 0.581 0.466 0.000 0.000 0.000 3/34992 830.0 0.574 0.574 0.460 0.000 0.000 0.000 3/34992 840.0 0.568 0.568 0.455 0.000 0.000 0.000 3/34992 850.0 0.561 0.561 0.450 0.000 0.000 0.000 3/34992 860.0 0.555 0.555 0.445 0.000 0.000 0.000 3/34992 870.0 0.549 0.549 0.440 0.000 0.000 0.000 3/34992 880.0 0.543 0.543 0.435 0.000 0.000 0.000 3/34992 890.0 0.537 0.537 0.430 0.000 0.000 0.000 3/34992 900.0 0.531 0.531 0.426 0.000 0.000 0.000 3/34992 910.0 0.526 0.526 0.421 0.000 0.000 0.000 3/34992 920.0 0.520 0.520 0.417 0.000 0.000 0.000 3/34992 930.0 0.515 0.515 0.412 0.000 0.000 0.000 3/34992 940.0 0.509 0.509 0.408 0.000 0.000 0.000 3/34992 950.0 0.504 0.504 0.404 0.000 0.000 0.000 3/34992 960.0 0.499 0.499 0.400 0.000 0.000 0.000 3/34992 970.0 0.494 0.494 0.396 0.000 0.000 0.000 3/34992 980.0 0.489 0.489 0.392 0.000 0.000 0.000 3/34992 990.0 0.485 0.485 0.388 0.000 0.000 0.000 3/34992 1000.0 0.480 0.480 0.384 0.000 0.000 0.000 3/34992 Thermal conductivity related properties were written into "kappa-m9912.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:33:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|