----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:58:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.875959369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.107781309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.063956660000001 Atomic positions (fractional): *1 Cd 0.50691496172813 0.75000000000000 0.73794338374418 112.411 2 Cd 0.00691496172813 0.75000000000000 0.76205661625582 112.411 3 Cd 0.49308503827187 0.25000000000000 0.26205661625582 112.411 4 Cd 0.99308503827187 0.25000000000000 0.23794338374418 112.411 *5 Bi 0.30419566868053 0.75000000000000 0.02345610725415 208.980 6 Bi 0.19580433131947 0.25000000000000 0.52345610725415 208.980 7 Bi 0.80419566868053 0.75000000000000 0.47654389274586 208.980 8 Bi 0.69580433131947 0.25000000000000 0.97654389274585 208.980 *9 Se 0.74957276247555 0.25000000000000 0.33144020679458 78.960 10 Se 0.24957276247555 0.25000000000000 0.16855979320542 78.960 11 Se 0.25042723752445 0.75000000000000 0.66855979320542 78.960 *12 Se 0.05510938486872 0.75000000000000 0.38674724482118 78.960 13 Se 0.75042723752445 0.75000000000000 0.83144020679458 78.960 14 Se 0.44489061513128 0.25000000000000 0.88674724482118 78.960 15 Se 0.94489061513128 0.25000000000000 0.61325275517882 78.960 16 Se 0.55510938486872 0.75000000000000 0.11325275517882 78.960 *17 Br 0.57603572232820 0.25000000000000 0.60285504216802 79.904 18 Br 0.42396427767180 0.75000000000000 0.39714495783198 79.904 19 Br 0.92396427767180 0.75000000000000 0.10285504216802 79.904 20 Br 0.07603572232820 0.25000000000000 0.89714495783198 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.875959369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.107781309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.063956660000001 Atomic positions (fractional): *1 Cd 0.50691496172813 0.75000000000000 0.73794338374418 112.411 > 1 2 Cd 0.00691496172813 0.75000000000000 0.76205661625582 112.411 > 2 3 Cd 0.49308503827187 0.25000000000000 0.26205661625582 112.411 > 3 4 Cd 0.99308503827187 0.25000000000000 0.23794338374418 112.411 > 4 *5 Bi 0.30419566868053 0.75000000000000 0.02345610725415 208.980 > 5 6 Bi 0.19580433131947 0.25000000000000 0.52345610725415 208.980 > 6 7 Bi 0.80419566868053 0.75000000000000 0.47654389274586 208.980 > 7 8 Bi 0.69580433131947 0.25000000000000 0.97654389274585 208.980 > 8 *9 Se 0.74957276247555 0.25000000000000 0.33144020679458 78.960 > 9 10 Se 0.24957276247555 0.25000000000000 0.16855979320542 78.960 > 10 11 Se 0.25042723752445 0.75000000000000 0.66855979320542 78.960 > 11 *12 Se 0.05510938486872 0.75000000000000 0.38674724482118 78.960 > 12 13 Se 0.75042723752445 0.75000000000000 0.83144020679458 78.960 > 13 14 Se 0.44489061513128 0.25000000000000 0.88674724482118 78.960 > 14 15 Se 0.94489061513128 0.25000000000000 0.61325275517882 78.960 > 15 16 Se 0.55510938486872 0.75000000000000 0.11325275517882 78.960 > 16 *17 Br 0.57603572232820 0.25000000000000 0.60285504216802 79.904 > 17 18 Br 0.42396427767180 0.75000000000000 0.39714495783198 79.904 > 18 19 Br 0.92396427767180 0.75000000000000 0.10285504216802 79.904 > 19 20 Br 0.07603572232820 0.25000000000000 0.89714495783198 79.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.751918739999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.323343929999995 0.000000000000000 c 0.000000000000000 0.000000000000000 13.063956660000001 Atomic positions (fractional): *1 Cd 0.25345748086407 0.25000000000000 0.73794338374418 112.411 > 1 2 Cd 0.75345748086407 0.25000000000000 0.73794338374418 112.411 > 1 3 Cd 0.25345748086407 0.58333333333333 0.73794338374418 112.411 > 1 4 Cd 0.75345748086407 0.58333333333333 0.73794338374418 112.411 > 1 5 Cd 0.25345748086407 0.91666666666667 0.73794338374418 112.411 > 1 6 Cd 0.75345748086407 0.91666666666667 0.73794338374418 112.411 > 1 7 Cd 0.00345748086407 0.25000000000000 0.76205661625582 112.411 > 2 8 Cd 0.50345748086407 0.25000000000000 0.76205661625582 112.411 > 2 9 Cd 0.00345748086407 0.58333333333333 0.76205661625582 112.411 > 2 10 Cd 0.50345748086407 0.58333333333333 0.76205661625582 112.411 > 2 11 Cd 0.00345748086407 0.91666666666667 0.76205661625582 112.411 > 2 12 Cd 0.50345748086407 0.91666666666667 0.76205661625582 112.411 > 2 13 Cd 0.24654251913593 0.08333333333333 0.26205661625582 112.411 > 3 14 Cd 0.74654251913593 0.08333333333333 0.26205661625582 112.411 > 3 15 Cd 0.24654251913593 0.41666666666667 0.26205661625582 112.411 > 3 16 Cd 0.74654251913593 0.41666666666667 0.26205661625582 112.411 > 3 17 Cd 0.24654251913593 0.75000000000000 0.26205661625582 112.411 > 3 18 Cd 0.74654251913593 0.75000000000000 0.26205661625582 112.411 > 3 19 Cd 0.49654251913593 0.08333333333333 0.23794338374418 112.411 > 4 20 Cd 0.99654251913593 0.08333333333333 0.23794338374418 112.411 > 4 21 Cd 0.49654251913593 0.41666666666667 0.23794338374418 112.411 > 4 22 Cd 0.99654251913593 0.41666666666667 0.23794338374418 112.411 > 4 23 Cd 0.49654251913593 0.75000000000000 0.23794338374418 112.411 > 4 24 Cd 0.99654251913593 0.75000000000000 0.23794338374418 112.411 > 4 *25 Bi 0.15209783434026 0.25000000000000 0.02345610725415 208.980 > 5 26 Bi 0.65209783434026 0.25000000000000 0.02345610725415 208.980 > 5 27 Bi 0.15209783434026 0.58333333333333 0.02345610725415 208.980 > 5 28 Bi 0.65209783434026 0.58333333333333 0.02345610725415 208.980 > 5 29 Bi 0.15209783434026 0.91666666666667 0.02345610725415 208.980 > 5 30 Bi 0.65209783434026 0.91666666666667 0.02345610725415 208.980 > 5 31 Bi 0.09790216565974 0.08333333333333 0.52345610725415 208.980 > 6 32 Bi 0.59790216565974 0.08333333333333 0.52345610725415 208.980 > 6 33 Bi 0.09790216565974 0.41666666666667 0.52345610725415 208.980 > 6 34 Bi 0.59790216565974 0.41666666666667 0.52345610725415 208.980 > 6 35 Bi 0.09790216565974 0.75000000000000 0.52345610725415 208.980 > 6 36 Bi 0.59790216565974 0.75000000000000 0.52345610725415 208.980 > 6 37 Bi 0.40209783434026 0.25000000000000 0.47654389274586 208.980 > 7 38 Bi 0.90209783434026 0.25000000000000 0.47654389274586 208.980 > 7 39 Bi 0.40209783434026 0.58333333333333 0.47654389274586 208.980 > 7 40 Bi 0.90209783434026 0.58333333333333 0.47654389274586 208.980 > 7 41 Bi 0.40209783434026 0.91666666666667 0.47654389274586 208.980 > 7 42 Bi 0.90209783434026 0.91666666666667 0.47654389274586 208.980 > 7 43 Bi 0.34790216565974 0.08333333333333 0.97654389274585 208.980 > 8 44 Bi 0.84790216565974 0.08333333333333 0.97654389274585 208.980 > 8 45 Bi 0.34790216565974 0.41666666666667 0.97654389274585 208.980 > 8 46 Bi 0.84790216565974 0.41666666666667 0.97654389274585 208.980 > 8 47 Bi 0.34790216565974 0.75000000000000 0.97654389274585 208.980 > 8 48 Bi 0.84790216565974 0.75000000000000 0.97654389274585 208.980 > 8 *49 Se 0.37478638123778 0.08333333333333 0.33144020679458 78.960 > 9 50 Se 0.87478638123778 0.08333333333333 0.33144020679458 78.960 > 9 51 Se 0.37478638123778 0.41666666666667 0.33144020679458 78.960 > 9 52 Se 0.87478638123778 0.41666666666667 0.33144020679458 78.960 > 9 53 Se 0.37478638123778 0.75000000000000 0.33144020679458 78.960 > 9 54 Se 0.87478638123778 0.75000000000000 0.33144020679458 78.960 > 9 55 Se 0.12478638123778 0.08333333333333 0.16855979320542 78.960 > 10 56 Se 0.62478638123778 0.08333333333333 0.16855979320542 78.960 > 10 57 Se 0.12478638123778 0.41666666666667 0.16855979320542 78.960 > 10 58 Se 0.62478638123778 0.41666666666667 0.16855979320542 78.960 > 10 59 Se 0.12478638123778 0.75000000000000 0.16855979320542 78.960 > 10 60 Se 0.62478638123778 0.75000000000000 0.16855979320542 78.960 > 10 61 Se 0.12521361876222 0.25000000000000 0.66855979320542 78.960 > 11 62 Se 0.62521361876222 0.25000000000000 0.66855979320542 78.960 > 11 63 Se 0.12521361876222 0.58333333333333 0.66855979320542 78.960 > 11 64 Se 0.62521361876222 0.58333333333333 0.66855979320542 78.960 > 11 65 Se 0.12521361876222 0.91666666666667 0.66855979320542 78.960 > 11 66 Se 0.62521361876222 0.91666666666667 0.66855979320542 78.960 > 11 *67 Se 0.02755469243436 0.25000000000000 0.38674724482118 78.960 > 12 68 Se 0.52755469243436 0.25000000000000 0.38674724482118 78.960 > 12 69 Se 0.02755469243436 0.58333333333333 0.38674724482118 78.960 > 12 70 Se 0.52755469243436 0.58333333333333 0.38674724482118 78.960 > 12 71 Se 0.02755469243436 0.91666666666667 0.38674724482118 78.960 > 12 72 Se 0.52755469243436 0.91666666666667 0.38674724482118 78.960 > 12 73 Se 0.37521361876222 0.25000000000000 0.83144020679458 78.960 > 13 74 Se 0.87521361876222 0.25000000000000 0.83144020679458 78.960 > 13 75 Se 0.37521361876222 0.58333333333333 0.83144020679458 78.960 > 13 76 Se 0.87521361876222 0.58333333333333 0.83144020679458 78.960 > 13 77 Se 0.37521361876222 0.91666666666667 0.83144020679458 78.960 > 13 78 Se 0.87521361876222 0.91666666666667 0.83144020679458 78.960 > 13 79 Se 0.22244530756564 0.08333333333333 0.88674724482118 78.960 > 14 80 Se 0.72244530756564 0.08333333333333 0.88674724482118 78.960 > 14 81 Se 0.22244530756564 0.41666666666667 0.88674724482118 78.960 > 14 82 Se 0.72244530756564 0.41666666666667 0.88674724482118 78.960 > 14 83 Se 0.22244530756564 0.75000000000000 0.88674724482118 78.960 > 14 84 Se 0.72244530756564 0.75000000000000 0.88674724482118 78.960 > 14 85 Se 0.47244530756564 0.08333333333333 0.61325275517882 78.960 > 15 86 Se 0.97244530756564 0.08333333333333 0.61325275517882 78.960 > 15 87 Se 0.47244530756564 0.41666666666667 0.61325275517882 78.960 > 15 88 Se 0.97244530756564 0.41666666666667 0.61325275517882 78.960 > 15 89 Se 0.47244530756564 0.75000000000000 0.61325275517882 78.960 > 15 90 Se 0.97244530756564 0.75000000000000 0.61325275517882 78.960 > 15 91 Se 0.27755469243436 0.25000000000000 0.11325275517882 78.960 > 16 92 Se 0.77755469243436 0.25000000000000 0.11325275517882 78.960 > 16 93 Se 0.27755469243436 0.58333333333333 0.11325275517882 78.960 > 16 94 Se 0.77755469243436 0.58333333333333 0.11325275517882 78.960 > 16 95 Se 0.27755469243436 0.91666666666667 0.11325275517882 78.960 > 16 96 Se 0.77755469243436 0.91666666666667 0.11325275517882 78.960 > 16 *97 Br 0.28801786116410 0.08333333333333 0.60285504216802 79.904 > 17 98 Br 0.78801786116410 0.08333333333333 0.60285504216802 79.904 > 17 99 Br 0.28801786116410 0.41666666666667 0.60285504216802 79.904 > 17 100 Br 0.78801786116410 0.41666666666667 0.60285504216802 79.904 > 17 101 Br 0.28801786116410 0.75000000000000 0.60285504216802 79.904 > 17 102 Br 0.78801786116410 0.75000000000000 0.60285504216802 79.904 > 17 103 Br 0.21198213883590 0.25000000000000 0.39714495783198 79.904 > 18 104 Br 0.71198213883590 0.25000000000000 0.39714495783198 79.904 > 18 105 Br 0.21198213883590 0.58333333333333 0.39714495783198 79.904 > 18 106 Br 0.71198213883590 0.58333333333333 0.39714495783198 79.904 > 18 107 Br 0.21198213883590 0.91666666666667 0.39714495783198 79.904 > 18 108 Br 0.71198213883590 0.91666666666667 0.39714495783198 79.904 > 18 109 Br 0.46198213883590 0.25000000000000 0.10285504216802 79.904 > 19 110 Br 0.96198213883590 0.25000000000000 0.10285504216802 79.904 > 19 111 Br 0.46198213883590 0.58333333333333 0.10285504216802 79.904 > 19 112 Br 0.96198213883590 0.58333333333333 0.10285504216802 79.904 > 19 113 Br 0.46198213883590 0.91666666666667 0.10285504216802 79.904 > 19 114 Br 0.96198213883590 0.91666666666667 0.10285504216802 79.904 > 19 115 Br 0.03801786116410 0.08333333333333 0.89714495783198 79.904 > 20 116 Br 0.53801786116410 0.08333333333333 0.89714495783198 79.904 > 20 117 Br 0.03801786116410 0.41666666666667 0.89714495783198 79.904 > 20 118 Br 0.53801786116410 0.41666666666667 0.89714495783198 79.904 > 20 119 Br 0.03801786116410 0.75000000000000 0.89714495783198 79.904 > 20 120 Br 0.53801786116410 0.75000000000000 0.89714495783198 79.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.2999288 0.0000000 0.0000000 0.0000000 14.8220347 0.0000000 0.0000000 0.0000000 10.1079918 -------------------------- Born effective charges -------------------------- 1 Cd 2.8494079 0.0000000 0.2429928 0.0000000 3.1459282 0.0000000 0.9362937 0.0000000 3.5881445 2 Cd 2.8494079 0.0000000 -0.2429928 0.0000000 3.1459282 0.0000000 -0.9362937 0.0000000 3.5881445 3 Cd 2.8494079 0.0000000 0.2429928 0.0000000 3.1459282 0.0000000 0.9362937 0.0000000 3.5881445 4 Cd 2.8494079 0.0000000 -0.2429928 0.0000000 3.1459282 0.0000000 -0.9362937 0.0000000 3.5881445 5 Bi 3.6628133 0.0000000 -0.3418073 0.0000000 6.7706441 0.0000000 -0.2371253 0.0000000 3.2979513 6 Bi 3.6628133 0.0000000 0.3418073 0.0000000 6.7706441 0.0000000 0.2371253 0.0000000 3.2979513 7 Bi 3.6628133 0.0000000 0.3418073 0.0000000 6.7706441 0.0000000 0.2371253 0.0000000 3.2979513 8 Bi 3.6628133 0.0000000 -0.3418073 0.0000000 6.7706441 0.0000000 -0.2371253 0.0000000 3.2979513 9 Se -1.9967108 0.0000000 -0.8774640 0.0000000 -3.8764118 0.0000000 -0.9021139 0.0000000 -2.2752344 10 Se -1.9967108 0.0000000 0.8774640 0.0000000 -3.8764118 0.0000000 0.9021139 0.0000000 -2.2752344 11 Se -1.9967108 0.0000000 -0.8774640 0.0000000 -3.8764118 0.0000000 -0.9021139 0.0000000 -2.2752344 12 Se -2.2590461 0.0000000 0.0160197 0.0000000 -4.0692175 0.0000000 -0.4455295 0.0000000 -2.7234121 13 Se -1.9967108 0.0000000 0.8774640 0.0000000 -3.8764118 0.0000000 0.9021139 0.0000000 -2.2752344 14 Se -2.2590461 0.0000000 -0.0160197 0.0000000 -4.0692175 0.0000000 0.4455295 0.0000000 -2.7234121 15 Se -2.2590461 0.0000000 0.0160197 0.0000000 -4.0692175 0.0000000 -0.4455295 0.0000000 -2.7234121 16 Se -2.2590461 0.0000000 -0.0160197 0.0000000 -4.0692175 0.0000000 0.4455295 0.0000000 -2.7234121 17 Br -2.2564642 0.0000000 1.0041003 0.0000000 -1.9709431 0.0000000 0.4236678 0.0000000 -1.8874493 18 Br -2.2564642 0.0000000 1.0041003 0.0000000 -1.9709431 0.0000000 0.4236678 0.0000000 -1.8874493 19 Br -2.2564642 0.0000000 -1.0041003 0.0000000 -1.9709431 0.0000000 -0.4236678 0.0000000 -1.8874493 20 Br -2.2564642 0.0000000 -1.0041003 0.0000000 -1.9709431 0.0000000 -0.4236678 0.0000000 -1.8874493 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.178 Solver_block: 200 / 320 - Time: 2.164 Solver_block: 300 / 320 - Time: 2.155 Solver_block: 320 / 320 - Time: 0.544 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.072 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), 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 18:58:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:58:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.875959369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.107781309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.063956660000001 Atomic positions (fractional): 1 Cd 0.50691496172813 0.75000000000000 0.73794338374418 112.411 2 Cd 0.00691496172813 0.75000000000000 0.76205661625582 112.411 3 Cd 0.49308503827187 0.25000000000000 0.26205661625582 112.411 4 Cd 0.99308503827187 0.25000000000000 0.23794338374418 112.411 5 Bi 0.30419566868053 0.75000000000000 0.02345610725415 208.980 6 Bi 0.19580433131947 0.25000000000000 0.52345610725415 208.980 7 Bi 0.80419566868053 0.75000000000000 0.47654389274586 208.980 8 Bi 0.69580433131947 0.25000000000000 0.97654389274585 208.980 9 Se 0.74957276247555 0.25000000000000 0.33144020679458 78.960 10 Se 0.24957276247555 0.25000000000000 0.16855979320542 78.960 11 Se 0.25042723752445 0.75000000000000 0.66855979320542 78.960 12 Se 0.05510938486872 0.75000000000000 0.38674724482118 78.960 13 Se 0.75042723752445 0.75000000000000 0.83144020679458 78.960 14 Se 0.44489061513128 0.25000000000000 0.88674724482118 78.960 15 Se 0.94489061513128 0.25000000000000 0.61325275517882 78.960 16 Se 0.55510938486872 0.75000000000000 0.11325275517882 78.960 17 Br 0.57603572232820 0.25000000000000 0.60285504216802 79.904 18 Br 0.42396427767180 0.75000000000000 0.39714495783198 79.904 19 Br 0.92396427767180 0.75000000000000 0.10285504216802 79.904 20 Br 0.07603572232820 0.25000000000000 0.89714495783198 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.751918739999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.323343929999995 0.000000000000000 c 0.000000000000000 0.000000000000000 13.063956660000001 Atomic positions (fractional): 1 Cd 0.25345748086407 0.25000000000000 0.73794338374418 112.411 > 1 2 Cd 0.75345748086407 0.25000000000000 0.73794338374418 112.411 > 1 3 Cd 0.25345748086407 0.58333333333333 0.73794338374418 112.411 > 1 4 Cd 0.75345748086407 0.58333333333333 0.73794338374418 112.411 > 1 5 Cd 0.25345748086407 0.91666666666667 0.73794338374418 112.411 > 1 6 Cd 0.75345748086407 0.91666666666667 0.73794338374418 112.411 > 1 7 Cd 0.00345748086407 0.25000000000000 0.76205661625582 112.411 > 7 8 Cd 0.50345748086407 0.25000000000000 0.76205661625582 112.411 > 7 9 Cd 0.00345748086407 0.58333333333333 0.76205661625582 112.411 > 7 10 Cd 0.50345748086407 0.58333333333333 0.76205661625582 112.411 > 7 11 Cd 0.00345748086407 0.91666666666667 0.76205661625582 112.411 > 7 12 Cd 0.50345748086407 0.91666666666667 0.76205661625582 112.411 > 7 13 Cd 0.24654251913593 0.08333333333333 0.26205661625582 112.411 > 13 14 Cd 0.74654251913593 0.08333333333333 0.26205661625582 112.411 > 13 15 Cd 0.24654251913593 0.41666666666667 0.26205661625582 112.411 > 13 16 Cd 0.74654251913593 0.41666666666667 0.26205661625582 112.411 > 13 17 Cd 0.24654251913593 0.75000000000000 0.26205661625582 112.411 > 13 18 Cd 0.74654251913593 0.75000000000000 0.26205661625582 112.411 > 13 19 Cd 0.49654251913593 0.08333333333333 0.23794338374418 112.411 > 19 20 Cd 0.99654251913593 0.08333333333333 0.23794338374418 112.411 > 19 21 Cd 0.49654251913593 0.41666666666667 0.23794338374418 112.411 > 19 22 Cd 0.99654251913593 0.41666666666667 0.23794338374418 112.411 > 19 23 Cd 0.49654251913593 0.75000000000000 0.23794338374418 112.411 > 19 24 Cd 0.99654251913593 0.75000000000000 0.23794338374418 112.411 > 19 25 Bi 0.15209783434026 0.25000000000000 0.02345610725415 208.980 > 25 26 Bi 0.65209783434026 0.25000000000000 0.02345610725415 208.980 > 25 27 Bi 0.15209783434026 0.58333333333333 0.02345610725415 208.980 > 25 28 Bi 0.65209783434026 0.58333333333333 0.02345610725415 208.980 > 25 29 Bi 0.15209783434026 0.91666666666667 0.02345610725415 208.980 > 25 30 Bi 0.65209783434026 0.91666666666667 0.02345610725415 208.980 > 25 31 Bi 0.09790216565974 0.08333333333333 0.52345610725415 208.980 > 31 32 Bi 0.59790216565974 0.08333333333333 0.52345610725415 208.980 > 31 33 Bi 0.09790216565974 0.41666666666667 0.52345610725415 208.980 > 31 34 Bi 0.59790216565974 0.41666666666667 0.52345610725415 208.980 > 31 35 Bi 0.09790216565974 0.75000000000000 0.52345610725415 208.980 > 31 36 Bi 0.59790216565974 0.75000000000000 0.52345610725415 208.980 > 31 37 Bi 0.40209783434026 0.25000000000000 0.47654389274586 208.980 > 37 38 Bi 0.90209783434026 0.25000000000000 0.47654389274586 208.980 > 37 39 Bi 0.40209783434026 0.58333333333333 0.47654389274586 208.980 > 37 40 Bi 0.90209783434026 0.58333333333333 0.47654389274586 208.980 > 37 41 Bi 0.40209783434026 0.91666666666667 0.47654389274586 208.980 > 37 42 Bi 0.90209783434026 0.91666666666667 0.47654389274586 208.980 > 37 43 Bi 0.34790216565974 0.08333333333333 0.97654389274585 208.980 > 43 44 Bi 0.84790216565974 0.08333333333333 0.97654389274585 208.980 > 43 45 Bi 0.34790216565974 0.41666666666667 0.97654389274585 208.980 > 43 46 Bi 0.84790216565974 0.41666666666667 0.97654389274585 208.980 > 43 47 Bi 0.34790216565974 0.75000000000000 0.97654389274585 208.980 > 43 48 Bi 0.84790216565974 0.75000000000000 0.97654389274585 208.980 > 43 49 Se 0.37478638123778 0.08333333333333 0.33144020679458 78.960 > 49 50 Se 0.87478638123778 0.08333333333333 0.33144020679458 78.960 > 49 51 Se 0.37478638123778 0.41666666666667 0.33144020679458 78.960 > 49 52 Se 0.87478638123778 0.41666666666667 0.33144020679458 78.960 > 49 53 Se 0.37478638123778 0.75000000000000 0.33144020679458 78.960 > 49 54 Se 0.87478638123778 0.75000000000000 0.33144020679458 78.960 > 49 55 Se 0.12478638123778 0.08333333333333 0.16855979320542 78.960 > 55 56 Se 0.62478638123778 0.08333333333333 0.16855979320542 78.960 > 55 57 Se 0.12478638123778 0.41666666666667 0.16855979320542 78.960 > 55 58 Se 0.62478638123778 0.41666666666667 0.16855979320542 78.960 > 55 59 Se 0.12478638123778 0.75000000000000 0.16855979320542 78.960 > 55 60 Se 0.62478638123778 0.75000000000000 0.16855979320542 78.960 > 55 61 Se 0.12521361876222 0.25000000000000 0.66855979320542 78.960 > 61 62 Se 0.62521361876222 0.25000000000000 0.66855979320542 78.960 > 61 63 Se 0.12521361876222 0.58333333333333 0.66855979320542 78.960 > 61 64 Se 0.62521361876222 0.58333333333333 0.66855979320542 78.960 > 61 65 Se 0.12521361876222 0.91666666666667 0.66855979320542 78.960 > 61 66 Se 0.62521361876222 0.91666666666667 0.66855979320542 78.960 > 61 67 Se 0.02755469243436 0.25000000000000 0.38674724482118 78.960 > 67 68 Se 0.52755469243436 0.25000000000000 0.38674724482118 78.960 > 67 69 Se 0.02755469243436 0.58333333333333 0.38674724482118 78.960 > 67 70 Se 0.52755469243436 0.58333333333333 0.38674724482118 78.960 > 67 71 Se 0.02755469243436 0.91666666666667 0.38674724482118 78.960 > 67 72 Se 0.52755469243436 0.91666666666667 0.38674724482118 78.960 > 67 73 Se 0.37521361876222 0.25000000000000 0.83144020679458 78.960 > 73 74 Se 0.87521361876222 0.25000000000000 0.83144020679458 78.960 > 73 75 Se 0.37521361876222 0.58333333333333 0.83144020679458 78.960 > 73 76 Se 0.87521361876222 0.58333333333333 0.83144020679458 78.960 > 73 77 Se 0.37521361876222 0.91666666666667 0.83144020679458 78.960 > 73 78 Se 0.87521361876222 0.91666666666667 0.83144020679458 78.960 > 73 79 Se 0.22244530756564 0.08333333333333 0.88674724482118 78.960 > 79 80 Se 0.72244530756564 0.08333333333333 0.88674724482118 78.960 > 79 81 Se 0.22244530756564 0.41666666666667 0.88674724482118 78.960 > 79 82 Se 0.72244530756564 0.41666666666667 0.88674724482118 78.960 > 79 83 Se 0.22244530756564 0.75000000000000 0.88674724482118 78.960 > 79 84 Se 0.72244530756564 0.75000000000000 0.88674724482118 78.960 > 79 85 Se 0.47244530756564 0.08333333333333 0.61325275517882 78.960 > 85 86 Se 0.97244530756564 0.08333333333333 0.61325275517882 78.960 > 85 87 Se 0.47244530756564 0.41666666666667 0.61325275517882 78.960 > 85 88 Se 0.97244530756564 0.41666666666667 0.61325275517882 78.960 > 85 89 Se 0.47244530756564 0.75000000000000 0.61325275517882 78.960 > 85 90 Se 0.97244530756564 0.75000000000000 0.61325275517882 78.960 > 85 91 Se 0.27755469243436 0.25000000000000 0.11325275517882 78.960 > 91 92 Se 0.77755469243436 0.25000000000000 0.11325275517882 78.960 > 91 93 Se 0.27755469243436 0.58333333333333 0.11325275517882 78.960 > 91 94 Se 0.77755469243436 0.58333333333333 0.11325275517882 78.960 > 91 95 Se 0.27755469243436 0.91666666666667 0.11325275517882 78.960 > 91 96 Se 0.77755469243436 0.91666666666667 0.11325275517882 78.960 > 91 97 Br 0.28801786116410 0.08333333333333 0.60285504216802 79.904 > 97 98 Br 0.78801786116410 0.08333333333333 0.60285504216802 79.904 > 97 99 Br 0.28801786116410 0.41666666666667 0.60285504216802 79.904 > 97 100 Br 0.78801786116410 0.41666666666667 0.60285504216802 79.904 > 97 101 Br 0.28801786116410 0.75000000000000 0.60285504216802 79.904 > 97 102 Br 0.78801786116410 0.75000000000000 0.60285504216802 79.904 > 97 103 Br 0.21198213883590 0.25000000000000 0.39714495783198 79.904 > 103 104 Br 0.71198213883590 0.25000000000000 0.39714495783198 79.904 > 103 105 Br 0.21198213883590 0.58333333333333 0.39714495783198 79.904 > 103 106 Br 0.71198213883590 0.58333333333333 0.39714495783198 79.904 > 103 107 Br 0.21198213883590 0.91666666666667 0.39714495783198 79.904 > 103 108 Br 0.71198213883590 0.91666666666667 0.39714495783198 79.904 > 103 109 Br 0.46198213883590 0.25000000000000 0.10285504216802 79.904 > 109 110 Br 0.96198213883590 0.25000000000000 0.10285504216802 79.904 > 109 111 Br 0.46198213883590 0.58333333333333 0.10285504216802 79.904 > 109 112 Br 0.96198213883590 0.58333333333333 0.10285504216802 79.904 > 109 113 Br 0.46198213883590 0.91666666666667 0.10285504216802 79.904 > 109 114 Br 0.96198213883590 0.91666666666667 0.10285504216802 79.904 > 109 115 Br 0.03801786116410 0.08333333333333 0.89714495783198 79.904 > 115 116 Br 0.53801786116410 0.08333333333333 0.89714495783198 79.904 > 115 117 Br 0.03801786116410 0.41666666666667 0.89714495783198 79.904 > 115 118 Br 0.53801786116410 0.41666666666667 0.89714495783198 79.904 > 115 119 Br 0.03801786116410 0.75000000000000 0.89714495783198 79.904 > 115 120 Br 0.53801786116410 0.75000000000000 0.89714495783198 79.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.2999288 0.0000000 0.0000000 0.0000000 14.8220347 0.0000000 0.0000000 0.0000000 10.1079918 -------------------------- Born effective charges -------------------------- 1 Cd 2.8494079 0.0000000 0.2429928 0.0000000 3.1459282 0.0000000 0.9362937 0.0000000 3.5881445 2 Cd 2.8494079 0.0000000 -0.2429928 0.0000000 3.1459282 0.0000000 -0.9362937 0.0000000 3.5881445 3 Cd 2.8494079 0.0000000 0.2429928 0.0000000 3.1459282 0.0000000 0.9362937 0.0000000 3.5881445 4 Cd 2.8494079 0.0000000 -0.2429928 0.0000000 3.1459282 0.0000000 -0.9362937 0.0000000 3.5881445 5 Bi 3.6628133 0.0000000 -0.3418073 0.0000000 6.7706441 0.0000000 -0.2371253 0.0000000 3.2979513 6 Bi 3.6628133 0.0000000 0.3418073 0.0000000 6.7706441 0.0000000 0.2371253 0.0000000 3.2979513 7 Bi 3.6628133 0.0000000 0.3418073 0.0000000 6.7706441 0.0000000 0.2371253 0.0000000 3.2979513 8 Bi 3.6628133 0.0000000 -0.3418073 0.0000000 6.7706441 0.0000000 -0.2371253 0.0000000 3.2979513 9 Se -1.9967108 0.0000000 -0.8774640 0.0000000 -3.8764118 0.0000000 -0.9021139 0.0000000 -2.2752344 10 Se -1.9967108 0.0000000 0.8774640 0.0000000 -3.8764118 0.0000000 0.9021139 0.0000000 -2.2752344 11 Se -1.9967108 0.0000000 -0.8774640 0.0000000 -3.8764118 0.0000000 -0.9021139 0.0000000 -2.2752344 12 Se -2.2590461 0.0000000 0.0160197 0.0000000 -4.0692175 0.0000000 -0.4455295 0.0000000 -2.7234121 13 Se -1.9967108 0.0000000 0.8774640 0.0000000 -3.8764118 0.0000000 0.9021139 0.0000000 -2.2752344 14 Se -2.2590461 0.0000000 -0.0160197 0.0000000 -4.0692175 0.0000000 0.4455295 0.0000000 -2.7234121 15 Se -2.2590461 0.0000000 0.0160197 0.0000000 -4.0692175 0.0000000 -0.4455295 0.0000000 -2.7234121 16 Se -2.2590461 0.0000000 -0.0160197 0.0000000 -4.0692175 0.0000000 0.4455295 0.0000000 -2.7234121 17 Br -2.2564642 0.0000000 1.0041003 0.0000000 -1.9709431 0.0000000 0.4236678 0.0000000 -1.8874493 18 Br -2.2564642 0.0000000 1.0041003 0.0000000 -1.9709431 0.0000000 0.4236678 0.0000000 -1.8874493 19 Br -2.2564642 0.0000000 -1.0041003 0.0000000 -1.9709431 0.0000000 -0.4236678 0.0000000 -1.8874493 20 Br -2.2564642 0.0000000 -1.0041003 0.0000000 -1.9709431 0.0000000 -0.4236678 0.0000000 -1.8874493 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:58:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:58:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.875959369999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.107781309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.063956660000001 Atomic positions (fractional): 1 Cd 0.50691496172813 0.75000000000000 0.73794338374418 112.411 2 Cd 0.00691496172813 0.75000000000000 0.76205661625582 112.411 3 Cd 0.49308503827187 0.25000000000000 0.26205661625582 112.411 4 Cd 0.99308503827187 0.25000000000000 0.23794338374418 112.411 5 Bi 0.30419566868053 0.75000000000000 0.02345610725415 208.980 6 Bi 0.19580433131947 0.25000000000000 0.52345610725415 208.980 7 Bi 0.80419566868053 0.75000000000000 0.47654389274586 208.980 8 Bi 0.69580433131947 0.25000000000000 0.97654389274585 208.980 9 Se 0.74957276247555 0.25000000000000 0.33144020679458 78.960 10 Se 0.24957276247555 0.25000000000000 0.16855979320542 78.960 11 Se 0.25042723752445 0.75000000000000 0.66855979320542 78.960 12 Se 0.05510938486872 0.75000000000000 0.38674724482118 78.960 13 Se 0.75042723752445 0.75000000000000 0.83144020679458 78.960 14 Se 0.44489061513128 0.25000000000000 0.88674724482118 78.960 15 Se 0.94489061513128 0.25000000000000 0.61325275517882 78.960 16 Se 0.55510938486872 0.75000000000000 0.11325275517882 78.960 17 Br 0.57603572232820 0.25000000000000 0.60285504216802 79.904 18 Br 0.42396427767180 0.75000000000000 0.39714495783198 79.904 19 Br 0.92396427767180 0.75000000000000 0.10285504216802 79.904 20 Br 0.07603572232820 0.25000000000000 0.89714495783198 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.751918739999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.323343929999995 0.000000000000000 c 0.000000000000000 0.000000000000000 13.063956660000001 Atomic positions (fractional): 1 Cd 0.25345748086407 0.25000000000000 0.73794338374418 112.411 > 1 2 Cd 0.75345748086407 0.25000000000000 0.73794338374418 112.411 > 1 3 Cd 0.25345748086407 0.58333333333333 0.73794338374418 112.411 > 1 4 Cd 0.75345748086407 0.58333333333333 0.73794338374418 112.411 > 1 5 Cd 0.25345748086407 0.91666666666667 0.73794338374418 112.411 > 1 6 Cd 0.75345748086407 0.91666666666667 0.73794338374418 112.411 > 1 7 Cd 0.00345748086407 0.25000000000000 0.76205661625582 112.411 > 7 8 Cd 0.50345748086407 0.25000000000000 0.76205661625582 112.411 > 7 9 Cd 0.00345748086407 0.58333333333333 0.76205661625582 112.411 > 7 10 Cd 0.50345748086407 0.58333333333333 0.76205661625582 112.411 > 7 11 Cd 0.00345748086407 0.91666666666667 0.76205661625582 112.411 > 7 12 Cd 0.50345748086407 0.91666666666667 0.76205661625582 112.411 > 7 13 Cd 0.24654251913593 0.08333333333333 0.26205661625582 112.411 > 13 14 Cd 0.74654251913593 0.08333333333333 0.26205661625582 112.411 > 13 15 Cd 0.24654251913593 0.41666666666667 0.26205661625582 112.411 > 13 16 Cd 0.74654251913593 0.41666666666667 0.26205661625582 112.411 > 13 17 Cd 0.24654251913593 0.75000000000000 0.26205661625582 112.411 > 13 18 Cd 0.74654251913593 0.75000000000000 0.26205661625582 112.411 > 13 19 Cd 0.49654251913593 0.08333333333333 0.23794338374418 112.411 > 19 20 Cd 0.99654251913593 0.08333333333333 0.23794338374418 112.411 > 19 21 Cd 0.49654251913593 0.41666666666667 0.23794338374418 112.411 > 19 22 Cd 0.99654251913593 0.41666666666667 0.23794338374418 112.411 > 19 23 Cd 0.49654251913593 0.75000000000000 0.23794338374418 112.411 > 19 24 Cd 0.99654251913593 0.75000000000000 0.23794338374418 112.411 > 19 25 Bi 0.15209783434026 0.25000000000000 0.02345610725415 208.980 > 25 26 Bi 0.65209783434026 0.25000000000000 0.02345610725415 208.980 > 25 27 Bi 0.15209783434026 0.58333333333333 0.02345610725415 208.980 > 25 28 Bi 0.65209783434026 0.58333333333333 0.02345610725415 208.980 > 25 29 Bi 0.15209783434026 0.91666666666667 0.02345610725415 208.980 > 25 30 Bi 0.65209783434026 0.91666666666667 0.02345610725415 208.980 > 25 31 Bi 0.09790216565974 0.08333333333333 0.52345610725415 208.980 > 31 32 Bi 0.59790216565974 0.08333333333333 0.52345610725415 208.980 > 31 33 Bi 0.09790216565974 0.41666666666667 0.52345610725415 208.980 > 31 34 Bi 0.59790216565974 0.41666666666667 0.52345610725415 208.980 > 31 35 Bi 0.09790216565974 0.75000000000000 0.52345610725415 208.980 > 31 36 Bi 0.59790216565974 0.75000000000000 0.52345610725415 208.980 > 31 37 Bi 0.40209783434026 0.25000000000000 0.47654389274586 208.980 > 37 38 Bi 0.90209783434026 0.25000000000000 0.47654389274586 208.980 > 37 39 Bi 0.40209783434026 0.58333333333333 0.47654389274586 208.980 > 37 40 Bi 0.90209783434026 0.58333333333333 0.47654389274586 208.980 > 37 41 Bi 0.40209783434026 0.91666666666667 0.47654389274586 208.980 > 37 42 Bi 0.90209783434026 0.91666666666667 0.47654389274586 208.980 > 37 43 Bi 0.34790216565974 0.08333333333333 0.97654389274585 208.980 > 43 44 Bi 0.84790216565974 0.08333333333333 0.97654389274585 208.980 > 43 45 Bi 0.34790216565974 0.41666666666667 0.97654389274585 208.980 > 43 46 Bi 0.84790216565974 0.41666666666667 0.97654389274585 208.980 > 43 47 Bi 0.34790216565974 0.75000000000000 0.97654389274585 208.980 > 43 48 Bi 0.84790216565974 0.75000000000000 0.97654389274585 208.980 > 43 49 Se 0.37478638123778 0.08333333333333 0.33144020679458 78.960 > 49 50 Se 0.87478638123778 0.08333333333333 0.33144020679458 78.960 > 49 51 Se 0.37478638123778 0.41666666666667 0.33144020679458 78.960 > 49 52 Se 0.87478638123778 0.41666666666667 0.33144020679458 78.960 > 49 53 Se 0.37478638123778 0.75000000000000 0.33144020679458 78.960 > 49 54 Se 0.87478638123778 0.75000000000000 0.33144020679458 78.960 > 49 55 Se 0.12478638123778 0.08333333333333 0.16855979320542 78.960 > 55 56 Se 0.62478638123778 0.08333333333333 0.16855979320542 78.960 > 55 57 Se 0.12478638123778 0.41666666666667 0.16855979320542 78.960 > 55 58 Se 0.62478638123778 0.41666666666667 0.16855979320542 78.960 > 55 59 Se 0.12478638123778 0.75000000000000 0.16855979320542 78.960 > 55 60 Se 0.62478638123778 0.75000000000000 0.16855979320542 78.960 > 55 61 Se 0.12521361876222 0.25000000000000 0.66855979320542 78.960 > 61 62 Se 0.62521361876222 0.25000000000000 0.66855979320542 78.960 > 61 63 Se 0.12521361876222 0.58333333333333 0.66855979320542 78.960 > 61 64 Se 0.62521361876222 0.58333333333333 0.66855979320542 78.960 > 61 65 Se 0.12521361876222 0.91666666666667 0.66855979320542 78.960 > 61 66 Se 0.62521361876222 0.91666666666667 0.66855979320542 78.960 > 61 67 Se 0.02755469243436 0.25000000000000 0.38674724482118 78.960 > 67 68 Se 0.52755469243436 0.25000000000000 0.38674724482118 78.960 > 67 69 Se 0.02755469243436 0.58333333333333 0.38674724482118 78.960 > 67 70 Se 0.52755469243436 0.58333333333333 0.38674724482118 78.960 > 67 71 Se 0.02755469243436 0.91666666666667 0.38674724482118 78.960 > 67 72 Se 0.52755469243436 0.91666666666667 0.38674724482118 78.960 > 67 73 Se 0.37521361876222 0.25000000000000 0.83144020679458 78.960 > 73 74 Se 0.87521361876222 0.25000000000000 0.83144020679458 78.960 > 73 75 Se 0.37521361876222 0.58333333333333 0.83144020679458 78.960 > 73 76 Se 0.87521361876222 0.58333333333333 0.83144020679458 78.960 > 73 77 Se 0.37521361876222 0.91666666666667 0.83144020679458 78.960 > 73 78 Se 0.87521361876222 0.91666666666667 0.83144020679458 78.960 > 73 79 Se 0.22244530756564 0.08333333333333 0.88674724482118 78.960 > 79 80 Se 0.72244530756564 0.08333333333333 0.88674724482118 78.960 > 79 81 Se 0.22244530756564 0.41666666666667 0.88674724482118 78.960 > 79 82 Se 0.72244530756564 0.41666666666667 0.88674724482118 78.960 > 79 83 Se 0.22244530756564 0.75000000000000 0.88674724482118 78.960 > 79 84 Se 0.72244530756564 0.75000000000000 0.88674724482118 78.960 > 79 85 Se 0.47244530756564 0.08333333333333 0.61325275517882 78.960 > 85 86 Se 0.97244530756564 0.08333333333333 0.61325275517882 78.960 > 85 87 Se 0.47244530756564 0.41666666666667 0.61325275517882 78.960 > 85 88 Se 0.97244530756564 0.41666666666667 0.61325275517882 78.960 > 85 89 Se 0.47244530756564 0.75000000000000 0.61325275517882 78.960 > 85 90 Se 0.97244530756564 0.75000000000000 0.61325275517882 78.960 > 85 91 Se 0.27755469243436 0.25000000000000 0.11325275517882 78.960 > 91 92 Se 0.77755469243436 0.25000000000000 0.11325275517882 78.960 > 91 93 Se 0.27755469243436 0.58333333333333 0.11325275517882 78.960 > 91 94 Se 0.77755469243436 0.58333333333333 0.11325275517882 78.960 > 91 95 Se 0.27755469243436 0.91666666666667 0.11325275517882 78.960 > 91 96 Se 0.77755469243436 0.91666666666667 0.11325275517882 78.960 > 91 97 Br 0.28801786116410 0.08333333333333 0.60285504216802 79.904 > 97 98 Br 0.78801786116410 0.08333333333333 0.60285504216802 79.904 > 97 99 Br 0.28801786116410 0.41666666666667 0.60285504216802 79.904 > 97 100 Br 0.78801786116410 0.41666666666667 0.60285504216802 79.904 > 97 101 Br 0.28801786116410 0.75000000000000 0.60285504216802 79.904 > 97 102 Br 0.78801786116410 0.75000000000000 0.60285504216802 79.904 > 97 103 Br 0.21198213883590 0.25000000000000 0.39714495783198 79.904 > 103 104 Br 0.71198213883590 0.25000000000000 0.39714495783198 79.904 > 103 105 Br 0.21198213883590 0.58333333333333 0.39714495783198 79.904 > 103 106 Br 0.71198213883590 0.58333333333333 0.39714495783198 79.904 > 103 107 Br 0.21198213883590 0.91666666666667 0.39714495783198 79.904 > 103 108 Br 0.71198213883590 0.91666666666667 0.39714495783198 79.904 > 103 109 Br 0.46198213883590 0.25000000000000 0.10285504216802 79.904 > 109 110 Br 0.96198213883590 0.25000000000000 0.10285504216802 79.904 > 109 111 Br 0.46198213883590 0.58333333333333 0.10285504216802 79.904 > 109 112 Br 0.96198213883590 0.58333333333333 0.10285504216802 79.904 > 109 113 Br 0.46198213883590 0.91666666666667 0.10285504216802 79.904 > 109 114 Br 0.96198213883590 0.91666666666667 0.10285504216802 79.904 > 109 115 Br 0.03801786116410 0.08333333333333 0.89714495783198 79.904 > 115 116 Br 0.53801786116410 0.08333333333333 0.89714495783198 79.904 > 115 117 Br 0.03801786116410 0.41666666666667 0.89714495783198 79.904 > 115 118 Br 0.53801786116410 0.41666666666667 0.89714495783198 79.904 > 115 119 Br 0.03801786116410 0.75000000000000 0.89714495783198 79.904 > 115 120 Br 0.53801786116410 0.75000000000000 0.89714495783198 79.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.2999288 0.0000000 0.0000000 0.0000000 14.8220347 0.0000000 0.0000000 0.0000000 10.1079918 -------------------------- Born effective charges -------------------------- 1 Cd 2.8494079 0.0000000 0.2429928 0.0000000 3.1459282 0.0000000 0.9362937 0.0000000 3.5881445 2 Cd 2.8494079 0.0000000 -0.2429928 0.0000000 3.1459282 0.0000000 -0.9362937 0.0000000 3.5881445 3 Cd 2.8494079 0.0000000 0.2429928 0.0000000 3.1459282 0.0000000 0.9362937 0.0000000 3.5881445 4 Cd 2.8494079 0.0000000 -0.2429928 0.0000000 3.1459282 0.0000000 -0.9362937 0.0000000 3.5881445 5 Bi 3.6628133 0.0000000 -0.3418073 0.0000000 6.7706441 0.0000000 -0.2371253 0.0000000 3.2979513 6 Bi 3.6628133 0.0000000 0.3418073 0.0000000 6.7706441 0.0000000 0.2371253 0.0000000 3.2979513 7 Bi 3.6628133 0.0000000 0.3418073 0.0000000 6.7706441 0.0000000 0.2371253 0.0000000 3.2979513 8 Bi 3.6628133 0.0000000 -0.3418073 0.0000000 6.7706441 0.0000000 -0.2371253 0.0000000 3.2979513 9 Se -1.9967108 0.0000000 -0.8774640 0.0000000 -3.8764118 0.0000000 -0.9021139 0.0000000 -2.2752344 10 Se -1.9967108 0.0000000 0.8774640 0.0000000 -3.8764118 0.0000000 0.9021139 0.0000000 -2.2752344 11 Se -1.9967108 0.0000000 -0.8774640 0.0000000 -3.8764118 0.0000000 -0.9021139 0.0000000 -2.2752344 12 Se -2.2590461 0.0000000 0.0160197 0.0000000 -4.0692175 0.0000000 -0.4455295 0.0000000 -2.7234121 13 Se -1.9967108 0.0000000 0.8774640 0.0000000 -3.8764118 0.0000000 0.9021139 0.0000000 -2.2752344 14 Se -2.2590461 0.0000000 -0.0160197 0.0000000 -4.0692175 0.0000000 0.4455295 0.0000000 -2.7234121 15 Se -2.2590461 0.0000000 0.0160197 0.0000000 -4.0692175 0.0000000 -0.4455295 0.0000000 -2.7234121 16 Se -2.2590461 0.0000000 -0.0160197 0.0000000 -4.0692175 0.0000000 0.4455295 0.0000000 -2.7234121 17 Br -2.2564642 0.0000000 1.0041003 0.0000000 -1.9709431 0.0000000 0.4236678 0.0000000 -1.8874493 18 Br -2.2564642 0.0000000 1.0041003 0.0000000 -1.9709431 0.0000000 0.4236678 0.0000000 -1.8874493 19 Br -2.2564642 0.0000000 -1.0041003 0.0000000 -1.9709431 0.0000000 -0.4236678 0.0000000 -1.8874493 20 Br -2.2564642 0.0000000 -1.0041003 0.0000000 -1.9709431 0.0000000 -0.4236678 0.0000000 -1.8874493 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 12 4 ] 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: 0.51, Number of G-points: 299, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 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 0.758 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.970 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.555 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.035 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 12.054 0.000 0.000) 12.054 0.301 ( 13.364 0.000 0.000) 13.364 0.572 ( 25.721 0.000 0.000) 25.721 0.725 ( -3.204 0.000 0.000) 3.204 0.898 ( 2.260 0.000 0.000) 2.260 0.921 ( -1.002 0.000 0.000) 1.002 0.997 ( -9.468 0.000 0.000) 9.468 1.031 ( -0.749 0.000 0.000) 0.749 1.106 ( 2.286 0.000 0.000) 2.286 1.211 ( 3.656 0.000 0.000) 3.656 1.323 ( 0.435 0.000 0.000) 0.435 1.344 ( 0.182 0.000 0.000) 0.182 1.352 ( -6.336 0.000 0.000) 6.336 1.408 ( 0.075 0.000 0.000) 0.075 1.431 ( -0.495 0.000 0.000) 0.495 1.532 ( 8.266 0.000 0.000) 8.266 1.647 ( 2.779 0.000 0.000) 2.779 1.689 ( 0.471 0.000 0.000) 0.471 1.965 ( 0.442 0.000 0.000) 0.442 2.046 ( -3.159 0.000 0.000) 3.159 2.112 ( 0.298 0.000 0.000) 0.298 2.236 ( -6.551 0.000 0.000) 6.551 2.261 ( 16.781 0.000 0.000) 16.781 2.478 ( 2.067 0.000 0.000) 2.067 2.543 ( 8.711 0.000 0.000) 8.711 2.567 ( -2.853 0.000 0.000) 2.853 2.605 ( 3.085 0.000 0.000) 3.085 2.682 ( 1.015 0.000 0.000) 1.015 2.839 ( 0.012 0.000 0.000) 0.012 2.968 ( -1.047 0.000 0.000) 1.047 3.045 ( 0.323 0.000 0.000) 0.323 3.060 ( -0.419 0.000 0.000) 0.419 3.086 ( -2.747 0.000 0.000) 2.747 3.260 ( -0.510 0.000 0.000) 0.510 3.626 ( 5.306 0.000 0.000) 5.306 3.632 ( 1.228 0.000 0.000) 1.228 3.670 ( 0.096 0.000 0.000) 0.096 3.681 ( -5.568 0.000 0.000) 5.568 3.736 ( -12.021 0.000 0.000) 12.021 3.824 ( 0.607 0.000 0.000) 0.607 3.879 ( 1.770 0.000 0.000) 1.770 4.040 ( -3.312 0.000 0.000) 3.312 4.082 ( 0.888 0.000 0.000) 0.888 4.113 ( -2.249 0.000 0.000) 2.249 4.160 ( -0.876 0.000 0.000) 0.876 4.181 ( -7.873 0.000 0.000) 7.873 4.212 ( 0.664 0.000 0.000) 0.664 4.259 ( -0.346 0.000 0.000) 0.346 4.907 ( 0.494 0.000 0.000) 0.494 4.964 ( 0.443 0.000 0.000) 0.443 5.063 ( -0.732 0.000 0.000) 0.732 5.095 ( -4.618 0.000 0.000) 4.618 5.294 ( 1.429 0.000 0.000) 1.429 5.369 ( -0.777 0.000 0.000) 0.777 5.417 ( 6.409 0.000 0.000) 6.409 5.633 ( 5.552 0.000 0.000) 5.552 5.674 ( 4.648 0.000 0.000) 4.648 5.741 ( -1.437 0.000 0.000) 1.437 5.981 ( -3.645 0.000 0.000) 3.645 6.182 ( -4.397 0.000 0.000) 4.397 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 9.071 0.000 0.000) 9.071 0.541 ( 11.025 0.000 0.000) 11.025 0.630 ( -6.092 0.000 0.000) 6.092 0.768 ( -11.076 0.000 0.000) 11.076 0.931 ( 6.084 0.000 0.000) 6.084 0.949 ( 1.912 0.000 0.000) 1.912 0.953 ( 2.860 0.000 0.000) 2.860 1.004 ( -1.951 0.000 0.000) 1.951 1.151 ( 3.577 0.000 0.000) 3.577 1.234 ( -3.453 0.000 0.000) 3.453 1.334 ( 0.629 0.000 0.000) 0.629 1.344 ( -0.227 0.000 0.000) 0.227 1.365 ( 10.998 0.000 0.000) 10.998 1.411 ( 0.280 0.000 0.000) 0.280 1.420 ( -0.532 0.000 0.000) 0.532 1.583 ( -7.881 0.000 0.000) 7.881 1.742 ( 10.429 0.000 0.000) 10.429 1.772 ( 4.795 0.000 0.000) 4.795 1.894 ( -4.021 0.000 0.000) 4.021 1.986 ( -6.926 0.000 0.000) 6.926 2.082 ( -3.148 0.000 0.000) 3.148 2.105 ( -1.513 0.000 0.000) 1.513 2.490 ( -0.158 0.000 0.000) 0.158 2.504 ( -1.932 0.000 0.000) 1.932 2.676 ( 3.044 0.000 0.000) 3.044 2.699 ( 20.462 0.000 0.000) 20.462 2.701 ( 0.389 0.000 0.000) 0.389 2.800 ( 17.515 0.000 0.000) 17.515 2.850 ( 1.623 0.000 0.000) 1.623 2.915 ( -3.972 0.000 0.000) 3.972 2.972 ( -8.288 0.000 0.000) 8.288 3.048 ( -0.584 0.000 0.000) 0.584 3.050 ( -0.478 0.000 0.000) 0.478 3.213 ( -14.002 0.000 0.000) 14.002 3.474 ( -2.971 0.000 0.000) 2.971 3.557 ( -6.180 0.000 0.000) 6.180 3.657 ( 1.003 0.000 0.000) 1.003 3.669 ( -0.272 0.000 0.000) 0.272 3.748 ( 5.800 0.000 0.000) 5.800 3.822 ( -1.233 0.000 0.000) 1.233 3.926 ( 2.849 0.000 0.000) 2.849 4.000 ( -2.975 0.000 0.000) 2.975 4.029 ( -3.777 0.000 0.000) 3.777 4.048 ( -3.383 0.000 0.000) 3.383 4.106 ( 1.422 0.000 0.000) 1.422 4.136 ( -1.405 0.000 0.000) 1.405 4.230 ( 0.944 0.000 0.000) 0.944 4.247 ( -0.753 0.000 0.000) 0.753 4.908 ( 0.486 0.000 0.000) 0.486 4.947 ( -2.722 0.000 0.000) 2.722 5.028 ( -0.413 0.000 0.000) 0.413 5.046 ( -1.272 0.000 0.000) 1.272 5.304 ( 1.284 0.000 0.000) 1.284 5.341 ( -1.894 0.000 0.000) 1.894 5.592 ( 8.234 0.000 0.000) 8.234 5.700 ( -2.889 0.000 0.000) 2.889 5.738 ( 5.027 0.000 0.000) 5.027 5.840 ( 10.762 0.000 0.000) 10.762 5.869 ( -7.009 0.000 0.000) 7.009 6.047 ( -8.818 0.000 0.000) 8.818 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( 0.000 15.908 0.000) 15.908 0.343 ( 0.000 16.826 0.000) 16.826 0.619 ( 0.000 29.604 0.000) 29.604 0.888 ( 0.000 9.944 0.000) 9.944 0.980 ( 0.000 0.972 0.000) 0.972 1.036 ( 0.000 1.834 0.000) 1.834 1.103 ( 0.000 5.228 0.000) 5.228 1.123 ( 0.000 12.679 0.000) 12.679 1.152 ( 0.000 7.879 0.000) 7.879 1.154 ( 0.000 2.419 0.000) 2.419 1.204 ( 0.000 -3.239 0.000) 3.239 1.274 ( 0.000 -3.985 0.000) 3.985 1.411 ( 0.000 -1.200 0.000) 1.200 1.438 ( 0.000 1.983 0.000) 1.983 1.476 ( 0.000 3.890 0.000) 3.890 1.558 ( 0.000 0.067 0.000) 0.067 1.688 ( 0.000 6.286 0.000) 6.286 1.816 ( 0.000 9.323 0.000) 9.323 1.857 ( 0.000 4.159 0.000) 4.159 1.996 ( 0.000 3.599 0.000) 3.599 2.083 ( 0.000 -1.095 0.000) 1.095 2.115 ( 0.000 -0.554 0.000) 0.554 2.281 ( 0.000 -1.562 0.000) 1.562 2.296 ( 0.000 -0.184 0.000) 0.184 2.395 ( 0.000 -2.576 0.000) 2.576 2.549 ( 0.000 -4.353 0.000) 4.353 2.801 ( 0.000 10.997 0.000) 10.997 2.918 ( 0.000 7.945 0.000) 7.945 3.003 ( 0.000 2.233 0.000) 2.233 3.092 ( 0.000 2.508 0.000) 2.508 3.098 ( 0.000 -1.849 0.000) 1.849 3.099 ( 0.000 5.227 0.000) 5.227 3.288 ( 0.000 0.837 0.000) 0.837 3.381 ( 0.000 0.773 0.000) 0.773 3.653 ( 0.000 3.358 0.000) 3.358 3.673 ( 0.000 7.657 0.000) 7.657 3.709 ( 0.000 2.443 0.000) 2.443 3.776 ( 0.000 -4.228 0.000) 4.228 3.776 ( 0.000 -3.895 0.000) 3.895 3.848 ( 0.000 0.051 0.000) 0.051 3.861 ( 0.000 -13.243 0.000) 13.243 4.015 ( 0.000 -1.956 0.000) 1.956 4.122 ( 0.000 -6.452 0.000) 6.452 4.187 ( 0.000 0.015 0.000) 0.015 4.204 ( 0.000 5.533 0.000) 5.533 4.269 ( 0.000 -1.218 0.000) 1.218 4.280 ( 0.000 3.173 0.000) 3.173 4.879 ( 0.000 -4.841 0.000) 4.841 4.889 ( 0.000 -0.259 0.000) 0.259 4.976 ( 0.000 1.025 0.000) 1.025 4.987 ( 0.000 0.665 0.000) 0.665 5.056 ( 0.000 -3.331 0.000) 3.331 5.230 ( 0.000 0.810 0.000) 0.810 5.369 ( 0.000 -0.614 0.000) 0.614 5.370 ( 0.000 -1.235 0.000) 1.235 5.530 ( 0.000 -5.313 0.000) 5.313 5.535 ( 0.000 -1.946 0.000) 1.946 5.590 ( 0.000 -2.104 0.000) 2.104 6.004 ( 0.000 -1.120 0.000) 1.120 6.021 ( 0.000 -1.274 0.000) 1.274 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 0.398 ( 11.082 6.774 0.000) 12.988 0.446 ( 8.418 11.871 0.000) 14.553 0.780 ( 11.176 22.568 0.000) 25.184 0.794 ( -6.279 4.236 0.000) 7.574 0.979 ( -6.705 1.351 0.000) 6.840 0.983 ( 1.597 7.477 0.000) 7.645 1.087 ( 1.155 2.395 0.000) 2.659 1.107 ( -0.235 10.105 0.000) 10.107 1.127 ( -1.767 3.113 0.000) 3.579 1.194 ( -1.939 -4.359 0.000) 4.771 1.280 ( 4.598 7.728 0.000) 8.992 1.301 ( 2.054 -0.456 0.000) 2.104 1.414 ( 0.327 -0.884 0.000) 0.943 1.436 ( 1.636 4.862 0.000) 5.130 1.477 ( -2.614 0.881 0.000) 2.758 1.582 ( 7.281 5.869 0.000) 9.352 1.720 ( 2.901 5.177 0.000) 5.934 1.804 ( -1.515 8.987 0.000) 9.114 1.812 ( -0.031 -0.535 0.000) 0.536 2.046 ( -2.390 -0.019 0.000) 2.390 2.083 ( -1.752 -0.296 0.000) 1.777 2.230 ( -6.196 0.236 0.000) 6.201 2.241 ( 16.526 -0.701 0.000) 16.541 2.403 ( 10.868 -2.354 0.000) 11.120 2.416 ( 0.355 -4.359 0.000) 4.374 2.525 ( -1.533 -2.975 0.000) 3.347 2.785 ( -1.262 8.291 0.000) 8.387 2.913 ( -0.177 8.581 0.000) 8.583 2.996 ( -1.247 -0.147 0.000) 1.256 3.078 ( -0.619 3.960 0.000) 4.009 3.090 ( -0.032 3.358 0.000) 3.358 3.140 ( 2.841 5.927 0.000) 6.573 3.289 ( -7.446 9.616 0.000) 12.161 3.327 ( 3.183 3.850 0.000) 4.995 3.612 ( -2.254 2.203 0.000) 3.152 3.696 ( -4.794 -2.844 0.000) 5.574 3.702 ( -0.669 2.234 0.000) 2.332 3.721 ( -1.594 4.079 0.000) 4.379 3.779 ( -1.070 -5.272 0.000) 5.380 3.822 ( -1.826 -5.176 0.000) 5.489 3.844 ( -1.732 -2.600 0.000) 3.124 3.955 ( -3.910 -3.230 0.000) 5.072 4.065 ( -11.035 7.962 0.000) 13.608 4.083 ( -4.946 -6.248 0.000) 7.969 4.167 ( -1.425 3.661 0.000) 3.928 4.254 ( -0.131 2.198 0.000) 2.202 4.283 ( -0.194 2.888 0.000) 2.895 4.400 ( -14.156 15.610 0.000) 21.073 4.899 ( 0.161 -0.879 0.000) 0.893 4.922 ( 0.466 -4.022 0.000) 4.049 5.031 ( -1.160 -3.369 0.000) 3.564 5.078 ( -3.520 -2.023 0.000) 4.060 5.287 ( 0.966 -0.418 0.000) 1.053 5.361 ( -0.788 -0.790 0.000) 1.116 5.413 ( 6.996 -0.239 0.000) 7.000 5.597 ( 6.798 -3.603 0.000) 7.694 5.637 ( 3.985 -3.044 0.000) 5.015 5.660 ( 3.158 -5.805 0.000) 6.608 5.969 ( -3.516 -1.065 0.000) 3.674 6.066 ( 0.488 -5.867 0.000) 5.887 ======================= Grid point 7 (6/63) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 0.586 ( 6.671 5.136 0.000) 8.419 0.626 ( 8.470 7.933 0.000) 11.605 0.691 ( -3.621 3.246 0.000) 4.862 0.817 ( -9.019 4.302 0.000) 9.992 0.941 ( 4.847 9.661 0.000) 10.809 1.005 ( -0.882 6.702 0.000) 6.760 1.075 ( -0.854 4.180 0.000) 4.266 1.091 ( -1.966 4.163 0.000) 4.604 1.128 ( 2.208 -0.366 0.000) 2.238 1.169 ( -0.694 -1.547 0.000) 1.696 1.321 ( 0.738 4.341 0.000) 4.403 1.327 ( 0.324 2.443 0.000) 2.465 1.425 ( 0.792 0.355 0.000) 0.868 1.443 ( -0.977 1.976 0.000) 2.205 1.570 ( 9.744 11.922 0.000) 15.397 1.733 ( -5.598 9.696 0.000) 11.196 1.773 ( 10.371 3.648 0.000) 10.993 1.782 ( 2.340 2.337 0.000) 3.307 1.817 ( 0.429 -1.784 0.000) 1.835 2.009 ( -5.595 2.537 0.000) 6.144 2.057 ( -0.946 -1.086 0.000) 1.440 2.058 ( -5.907 -0.609 0.000) 5.938 2.404 ( -0.450 -5.143 0.000) 5.162 2.422 ( -1.495 -4.969 0.000) 5.189 2.638 ( 15.201 -2.389 0.000) 15.387 2.689 ( 12.775 -1.287 0.000) 12.840 2.762 ( -1.296 3.874 0.000) 4.085 2.923 ( -7.208 -2.652 0.000) 7.680 2.956 ( 7.094 9.021 0.000) 11.476 3.091 ( 1.367 9.887 0.000) 9.981 3.103 ( 2.033 6.951 0.000) 7.242 3.126 ( -4.287 5.983 0.000) 7.361 3.160 ( -4.372 13.107 0.000) 13.817 3.308 ( -14.605 7.918 0.000) 16.614 3.497 ( 3.712 1.650 0.000) 4.062 3.640 ( -7.031 5.107 0.000) 8.691 3.656 ( 2.561 -0.078 0.000) 2.562 3.709 ( -2.431 1.881 0.000) 3.074 3.741 ( 1.220 0.595 0.000) 1.357 3.775 ( -2.274 -2.943 0.000) 3.719 3.856 ( 2.288 -4.334 0.000) 4.900 3.906 ( -1.795 -6.835 0.000) 7.067 3.937 ( -1.851 -3.209 0.000) 3.705 3.961 ( -4.798 -3.959 0.000) 6.220 4.184 ( 2.525 4.672 0.000) 5.311 4.248 ( -3.288 5.611 0.000) 6.504 4.268 ( 0.962 2.973 0.000) 3.125 4.289 ( -1.418 3.950 0.000) 4.197 4.896 ( 0.301 -1.345 0.000) 1.378 4.921 ( -1.179 -3.029 0.000) 3.250 5.004 ( -1.877 -2.242 0.000) 2.924 5.007 ( -1.206 -3.717 0.000) 3.907 5.299 ( 1.268 -0.468 0.000) 1.352 5.333 ( -1.799 -0.747 0.000) 1.948 5.582 ( 7.113 -1.003 0.000) 7.183 5.666 ( -1.789 -3.045 0.000) 3.531 5.718 ( 5.809 -1.942 0.000) 6.125 5.800 ( 10.581 -3.642 0.000) 11.190 5.860 ( -7.040 -0.937 0.000) 7.102 5.991 ( -7.325 -4.584 0.000) 8.641 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 0.000 16.129 0.000) 16.129 0.666 ( 0.000 14.486 0.000) 14.486 1.029 ( 0.000 4.240 0.000) 4.240 1.036 ( 0.000 4.192 0.000) 4.192 1.105 ( 0.000 1.006 0.000) 1.006 1.110 ( 0.000 9.809 0.000) 9.809 1.142 ( 0.000 6.105 0.000) 6.105 1.211 ( 0.000 7.784 0.000) 7.784 1.244 ( 0.000 2.523 0.000) 2.523 1.289 ( 0.000 14.716 0.000) 14.716 1.308 ( 0.000 6.738 0.000) 6.738 1.418 ( 0.000 2.214 0.000) 2.214 1.440 ( 0.000 7.326 0.000) 7.326 1.452 ( 0.000 -0.963 0.000) 0.963 1.494 ( 0.000 -1.167 0.000) 1.167 1.666 ( 0.000 14.835 0.000) 14.835 1.820 ( 0.000 6.060 0.000) 6.060 1.955 ( 0.000 3.953 0.000) 3.953 1.962 ( 0.000 3.459 0.000) 3.459 2.057 ( 0.000 1.066 0.000) 1.066 2.058 ( 0.000 -1.292 0.000) 1.292 2.100 ( 0.000 -0.774 0.000) 0.774 2.254 ( 0.000 -0.590 0.000) 0.590 2.294 ( 0.000 -0.134 0.000) 0.134 2.395 ( 0.000 3.548 0.000) 3.548 2.449 ( 0.000 -5.148 0.000) 5.148 3.044 ( 0.000 4.018 0.000) 4.018 3.045 ( 0.000 1.347 0.000) 1.347 3.053 ( 0.000 4.875 0.000) 4.875 3.094 ( 0.000 8.695 0.000) 8.695 3.153 ( 0.000 -0.067 0.000) 0.067 3.156 ( 0.000 3.224 0.000) 3.224 3.332 ( 0.000 -7.480 0.000) 7.480 3.383 ( 0.000 8.115 0.000) 8.115 3.594 ( 0.000 -7.675 0.000) 7.675 3.600 ( 0.000 -4.526 0.000) 4.526 3.653 ( 0.000 -7.269 0.000) 7.269 3.743 ( 0.000 5.241 0.000) 5.241 3.834 ( 0.000 4.083 0.000) 4.083 3.874 ( 0.000 2.593 0.000) 2.593 3.880 ( 0.000 3.617 0.000) 3.617 3.983 ( 0.000 -6.748 0.000) 6.748 4.027 ( 0.000 4.639 0.000) 4.639 4.175 ( 0.000 -1.389 0.000) 1.389 4.228 ( 0.000 -2.161 0.000) 2.161 4.310 ( 0.000 1.020 0.000) 1.020 4.318 ( 0.000 5.957 0.000) 5.957 4.750 ( 0.000 -7.573 0.000) 7.573 4.878 ( 0.000 -0.811 0.000) 0.811 4.952 ( 0.000 -6.555 0.000) 6.555 4.953 ( 0.000 -4.582 0.000) 4.582 4.993 ( 0.000 0.507 0.000) 0.507 5.251 ( 0.000 1.062 0.000) 1.062 5.347 ( 0.000 -0.770 0.000) 0.770 5.351 ( 0.000 -1.086 0.000) 1.086 5.406 ( 0.000 -6.291 0.000) 6.291 5.489 ( 0.000 -2.143 0.000) 2.143 5.531 ( 0.000 -3.504 0.000) 3.504 5.976 ( 0.000 -1.569 0.000) 1.569 5.992 ( 0.000 -1.454 0.000) 1.454 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 3.513 13.574 0.000) 14.021 0.706 ( 3.838 12.601 0.000) 13.173 0.895 ( -6.465 6.392 0.000) 9.092 1.030 ( -4.203 3.695 0.000) 5.596 1.108 ( 0.378 3.079 0.000) 3.102 1.163 ( 1.699 4.412 0.000) 4.728 1.164 ( -1.950 1.361 0.000) 2.378 1.193 ( -1.691 4.858 0.000) 5.144 1.229 ( -1.892 4.467 0.000) 4.851 1.258 ( 2.523 19.892 0.000) 20.051 1.383 ( 4.365 6.079 0.000) 7.484 1.425 ( 0.693 2.830 0.000) 2.914 1.434 ( 0.071 5.248 0.000) 5.249 1.460 ( 0.092 -0.760 0.000) 0.766 1.574 ( 7.907 3.614 0.000) 8.694 1.761 ( 8.004 15.216 0.000) 17.193 1.836 ( 1.463 5.606 0.000) 5.793 1.880 ( -2.167 4.647 0.000) 5.127 1.940 ( -2.177 3.106 0.000) 3.793 2.045 ( -0.946 -0.202 0.000) 0.967 2.069 ( -1.377 -1.239 0.000) 1.852 2.242 ( 9.100 0.453 0.000) 9.111 2.263 ( -3.230 1.819 0.000) 3.707 2.343 ( 10.203 -3.702 0.000) 10.854 2.369 ( -2.229 1.591 0.000) 2.739 2.469 ( 3.007 -2.243 0.000) 3.752 2.946 ( -5.548 6.438 0.000) 8.498 2.973 ( -3.576 -1.955 0.000) 4.076 3.089 ( -0.293 7.545 0.000) 7.551 3.143 ( 4.672 2.791 0.000) 5.442 3.167 ( 1.079 3.709 0.000) 3.863 3.297 ( 8.651 4.370 0.000) 9.692 3.327 ( -0.588 -4.232 0.000) 4.272 3.369 ( -1.448 4.476 0.000) 4.705 3.561 ( -3.087 -6.266 0.000) 6.986 3.576 ( -2.596 -6.731 0.000) 7.214 3.658 ( 0.611 -7.454 0.000) 7.479 3.707 ( -4.323 4.731 0.000) 6.409 3.804 ( -3.673 2.660 0.000) 4.535 3.823 ( -1.037 4.374 0.000) 4.496 3.879 ( 0.441 3.044 0.000) 3.076 3.896 ( -7.274 -5.049 0.000) 8.855 4.016 ( -3.073 1.997 0.000) 3.665 4.127 ( -5.175 -0.065 0.000) 5.176 4.211 ( 0.717 1.267 0.000) 1.456 4.311 ( -0.186 0.750 0.000) 0.773 4.329 ( 1.049 5.594 0.000) 5.692 4.644 ( -11.608 5.205 0.000) 12.721 4.826 ( -2.183 -3.785 0.000) 4.370 4.865 ( -1.277 -2.775 0.000) 3.055 4.931 ( -1.276 -5.735 0.000) 5.875 4.999 ( -2.626 -5.722 0.000) 6.296 5.285 ( 0.280 0.248 0.000) 0.374 5.340 ( -1.005 -1.169 0.000) 1.541 5.410 ( 7.748 -0.028 0.000) 7.748 5.502 ( 8.574 -5.055 0.000) 9.953 5.559 ( 3.796 -4.010 0.000) 5.522 5.564 ( 3.163 -4.059 0.000) 5.145 5.941 ( -3.521 -1.679 0.000) 3.901 5.983 ( -1.618 -2.799 0.000) 3.233 ======================= Grid point 12 (9/63) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 4.283 8.024 0.000) 9.095 0.775 ( -2.223 5.985 0.000) 6.384 0.826 ( 4.310 10.655 0.000) 11.494 0.938 ( -5.069 7.289 0.000) 8.878 1.092 ( -0.662 3.697 0.000) 3.756 1.098 ( -2.360 3.849 0.000) 4.515 1.150 ( -1.617 3.704 0.000) 4.042 1.163 ( -2.645 5.253 0.000) 5.881 1.221 ( 2.917 5.623 0.000) 6.335 1.275 ( -1.844 6.803 0.000) 7.048 1.435 ( 0.680 1.797 0.000) 1.921 1.444 ( -0.160 4.533 0.000) 4.536 1.458 ( 2.201 8.044 0.000) 8.339 1.469 ( 0.950 4.413 0.000) 4.514 1.760 ( 7.517 5.314 0.000) 9.205 1.856 ( -1.436 3.581 0.000) 3.858 1.867 ( 1.967 4.810 0.000) 5.197 1.885 ( -1.610 5.133 0.000) 5.379 1.946 ( 8.818 13.006 0.000) 15.714 2.036 ( 0.105 -0.024 0.000) 0.107 2.048 ( -0.646 -0.113 0.000) 0.656 2.146 ( -8.471 7.682 0.000) 11.435 2.325 ( 0.456 -3.890 0.000) 3.916 2.330 ( -1.004 -1.372 0.000) 1.700 2.622 ( 13.824 -0.225 0.000) 13.826 2.651 ( 14.048 -1.349 0.000) 14.112 2.831 ( -6.564 2.781 0.000) 7.129 2.881 ( -7.073 -1.015 0.000) 7.145 3.105 ( 2.878 4.878 0.000) 5.663 3.202 ( -1.627 3.700 0.000) 4.042 3.210 ( 3.700 2.434 0.000) 4.429 3.274 ( -4.003 5.453 0.000) 6.764 3.305 ( -1.311 3.810 0.000) 4.029 3.377 ( -7.730 -3.295 0.000) 8.403 3.480 ( -0.020 -1.710 0.000) 1.710 3.507 ( -1.905 -8.809 0.000) 9.013 3.683 ( 1.940 -7.319 0.000) 7.572 3.706 ( 5.927 3.337 0.000) 6.801 3.746 ( -4.444 -5.284 0.000) 6.905 3.793 ( -2.083 4.847 0.000) 5.276 3.806 ( 1.874 2.302 0.000) 2.969 3.896 ( 1.283 2.828 0.000) 3.105 3.943 ( -3.079 2.883 0.000) 4.218 3.958 ( -10.371 3.868 0.000) 11.069 4.253 ( 2.511 1.668 0.000) 3.015 4.295 ( -1.446 0.655 0.000) 1.588 4.365 ( 2.640 7.176 0.000) 7.647 4.449 ( -6.276 9.516 0.000) 11.399 4.822 ( 0.569 -6.194 0.000) 6.220 4.838 ( -1.106 -4.761 0.000) 4.888 4.912 ( -0.288 -4.914 0.000) 4.923 4.935 ( -2.644 -4.718 0.000) 5.408 5.289 ( 0.713 -0.395 0.000) 0.815 5.313 ( -1.473 -1.066 0.000) 1.818 5.555 ( 4.174 -1.650 0.000) 4.488 5.594 ( -0.192 -3.683 0.000) 3.688 5.665 ( 8.108 -3.065 0.000) 8.667 5.716 ( 10.541 -4.072 0.000) 11.300 5.831 ( -7.228 -1.806 0.000) 7.450 5.899 ( -6.853 -3.911 0.000) 7.890 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 13.376 0.000) 13.376 0.920 ( 0.000 10.769 0.000) 10.769 1.112 ( 0.000 3.470 0.000) 3.470 1.133 ( 0.000 4.811 0.000) 4.811 1.147 ( 0.000 3.075 0.000) 3.075 1.191 ( 0.000 2.773 0.000) 2.773 1.218 ( 0.000 4.033 0.000) 4.033 1.337 ( 0.000 5.580 0.000) 5.580 1.361 ( 0.000 6.171 0.000) 6.171 1.394 ( 0.000 -4.008 0.000) 4.008 1.399 ( 0.000 1.994 0.000) 1.994 1.447 ( 0.000 -3.272 0.000) 3.272 1.505 ( 0.000 6.102 0.000) 6.102 1.536 ( 0.000 4.210 0.000) 4.210 1.671 ( 0.000 13.441 0.000) 13.441 1.920 ( 0.000 3.945 0.000) 3.945 1.949 ( 0.000 -3.966 0.000) 3.966 1.974 ( 0.000 5.541 0.000) 5.541 2.001 ( 0.000 2.228 0.000) 2.228 2.030 ( 0.000 -1.525 0.000) 1.525 2.042 ( 0.000 3.464 0.000) 3.464 2.082 ( 0.000 -1.388 0.000) 1.388 2.254 ( 0.000 0.480 0.000) 0.480 2.277 ( 0.000 -1.930 0.000) 1.930 2.362 ( 0.000 -2.365 0.000) 2.365 2.517 ( 0.000 6.824 0.000) 6.824 2.954 ( 0.000 -5.987 0.000) 5.987 3.037 ( 0.000 -1.957 0.000) 1.957 3.101 ( 0.000 -7.093 0.000) 7.093 3.160 ( 0.000 1.365 0.000) 1.365 3.246 ( 0.000 5.514 0.000) 5.514 3.261 ( 0.000 8.343 0.000) 8.343 3.273 ( 0.000 3.178 0.000) 3.178 3.463 ( 0.000 -4.645 0.000) 4.645 3.512 ( 0.000 -5.316 0.000) 5.316 3.546 ( 0.000 6.989 0.000) 6.989 3.585 ( 0.000 0.879 0.000) 0.879 3.839 ( 0.000 1.580 0.000) 1.580 3.880 ( 0.000 -0.591 0.000) 0.591 3.888 ( 0.000 -0.301 0.000) 0.301 3.889 ( 0.000 1.319 0.000) 1.319 3.944 ( 0.000 3.230 0.000) 3.230 4.128 ( 0.000 -2.684 0.000) 2.684 4.133 ( 0.000 3.788 0.000) 3.788 4.208 ( 0.000 0.523 0.000) 0.523 4.358 ( 0.000 3.871 0.000) 3.871 4.447 ( 0.000 6.068 0.000) 6.068 4.585 ( 0.000 -8.359 0.000) 8.359 4.814 ( 0.000 -8.027 0.000) 8.027 4.817 ( 0.000 -6.061 0.000) 6.061 4.859 ( 0.000 -0.988 0.000) 0.988 4.989 ( 0.000 -1.114 0.000) 1.114 5.261 ( 0.000 -0.450 0.000) 0.450 5.287 ( 0.000 -5.387 0.000) 5.387 5.327 ( 0.000 -1.262 0.000) 1.262 5.343 ( 0.000 0.387 0.000) 0.387 5.456 ( 0.000 -1.235 0.000) 1.235 5.462 ( 0.000 -2.751 0.000) 2.751 5.945 ( 0.000 -1.308 0.000) 1.308 5.965 ( 0.000 -1.143 0.000) 1.143 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 0.894 ( 0.366 13.041 0.000) 13.046 0.928 ( 0.571 9.127 0.000) 9.145 1.041 ( -3.564 7.146 0.000) 7.985 1.119 ( -1.348 4.751 0.000) 4.939 1.180 ( 2.059 2.651 0.000) 3.357 1.216 ( -0.214 4.342 0.000) 4.347 1.219 ( 0.054 3.136 0.000) 3.136 1.314 ( -1.849 4.896 0.000) 5.234 1.318 ( -2.135 4.563 0.000) 5.037 1.360 ( -1.855 -3.172 0.000) 3.674 1.467 ( 2.644 3.269 0.000) 4.205 1.494 ( 0.180 1.490 0.000) 1.501 1.530 ( 2.951 5.507 0.000) 6.248 1.551 ( 4.308 1.059 0.000) 4.436 1.689 ( 3.159 7.991 0.000) 8.593 1.911 ( -2.078 -1.497 0.000) 2.561 1.934 ( -1.730 1.685 0.000) 2.415 1.947 ( 1.181 1.465 0.000) 1.882 2.023 ( 1.419 0.764 0.000) 1.612 2.032 ( -0.167 -1.106 0.000) 1.118 2.120 ( 5.430 12.373 0.000) 13.513 2.242 ( 9.100 -0.522 0.000) 9.115 2.258 ( -1.480 -1.880 0.000) 2.392 2.260 ( 5.874 -3.261 0.000) 6.719 2.440 ( 7.935 -0.412 0.000) 7.946 2.481 ( -3.422 6.873 0.000) 7.677 2.919 ( -1.839 -2.955 0.000) 3.480 3.047 ( -6.197 3.719 0.000) 7.228 3.104 ( 0.111 -5.572 0.000) 5.574 3.125 ( 6.253 -4.529 0.000) 7.721 3.217 ( -1.791 2.452 0.000) 3.036 3.311 ( 2.708 3.692 0.000) 4.578 3.358 ( 2.018 4.831 0.000) 5.235 3.447 ( -1.441 -3.272 0.000) 3.575 3.513 ( -0.502 -4.337 0.000) 4.366 3.531 ( -0.861 6.160 0.000) 6.220 3.532 ( -3.566 -0.069 0.000) 3.567 3.715 ( -10.296 -4.232 0.000) 11.132 3.814 ( -5.586 0.033 0.000) 5.587 3.884 ( 0.037 4.091 0.000) 4.091 3.889 ( -0.155 2.098 0.000) 2.103 3.955 ( 0.726 3.140 0.000) 3.223 4.086 ( -3.296 3.845 0.000) 5.064 4.099 ( -3.007 -1.707 0.000) 3.458 4.232 ( 1.793 0.895 0.000) 2.004 4.345 ( -1.271 2.860 0.000) 3.130 4.462 ( 1.632 6.189 0.000) 6.401 4.590 ( 0.292 -6.861 0.000) 6.867 4.769 ( -2.941 -5.686 0.000) 6.402 4.787 ( -2.857 -4.303 0.000) 5.165 4.848 ( -1.358 -2.660 0.000) 2.986 4.900 ( -6.181 -1.643 0.000) 6.396 5.290 ( 0.187 -0.153 0.000) 0.241 5.317 ( -0.881 -1.078 0.000) 1.392 5.404 ( 8.367 -1.128 0.000) 8.443 5.415 ( 9.810 -3.062 0.000) 10.277 5.484 ( 1.964 -3.252 0.000) 3.800 5.493 ( 2.397 -2.679 0.000) 3.595 5.907 ( -3.730 -1.442 0.000) 3.999 5.939 ( -2.907 -1.701 0.000) 3.368 ======================= Grid point 17 (12/63) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 0.895 ( 0.179 9.701 0.000) 9.703 0.916 ( -1.724 7.035 0.000) 7.243 1.026 ( 2.329 8.508 0.000) 8.821 1.087 ( -2.484 6.902 0.000) 7.335 1.199 ( -0.418 5.217 0.000) 5.234 1.206 ( 0.421 6.207 0.000) 6.221 1.223 ( 0.717 3.906 0.000) 3.971 1.261 ( -2.845 5.206 0.000) 5.933 1.291 ( 0.001 1.753 0.000) 1.753 1.320 ( -2.135 -1.505 0.000) 2.612 1.487 ( 0.124 3.391 0.000) 3.394 1.489 ( 0.211 3.994 0.000) 4.000 1.602 ( 2.880 4.847 0.000) 5.638 1.620 ( 1.241 5.348 0.000) 5.490 1.792 ( 4.412 -3.163 0.000) 5.428 1.854 ( -2.836 -3.845 0.000) 4.777 1.941 ( 2.312 1.915 0.000) 3.003 1.977 ( 0.166 3.242 0.000) 3.246 2.029 ( 0.656 -0.331 0.000) 0.735 2.041 ( 0.413 0.472 0.000) 0.627 2.178 ( 1.014 4.991 0.000) 5.094 2.218 ( -2.539 -1.078 0.000) 2.759 2.305 ( 4.132 3.047 0.000) 5.134 2.394 ( -4.623 6.055 0.000) 7.618 2.606 ( 18.292 1.074 0.000) 18.323 2.679 ( 14.613 2.759 0.000) 14.871 2.860 ( -6.099 0.324 0.000) 6.107 2.929 ( -7.014 5.967 0.000) 9.209 3.109 ( 1.223 -4.269 0.000) 4.441 3.189 ( -0.291 -1.193 0.000) 1.228 3.208 ( -1.495 -7.832 0.000) 7.973 3.253 ( -11.094 -0.435 0.000) 11.103 3.364 ( -1.457 2.774 0.000) 3.134 3.373 ( 2.756 1.489 0.000) 3.133 3.434 ( -3.666 0.503 0.000) 3.701 3.449 ( -3.175 -1.865 0.000) 3.682 3.551 ( 3.184 -3.588 0.000) 4.797 3.656 ( -6.083 -1.945 0.000) 6.386 3.737 ( 6.841 -0.038 0.000) 6.841 3.868 ( -2.968 1.738 0.000) 3.439 3.896 ( 1.145 5.103 0.000) 5.230 3.942 ( -3.057 1.322 0.000) 3.331 4.031 ( -1.679 4.195 0.000) 4.518 4.037 ( -1.446 5.224 0.000) 5.420 4.270 ( 1.906 0.580 0.000) 1.992 4.310 ( -2.033 1.246 0.000) 2.384 4.514 ( 3.228 5.671 0.000) 6.525 4.577 ( -2.230 0.211 0.000) 2.240 4.718 ( -2.038 -1.727 0.000) 2.671 4.722 ( -1.635 -5.425 0.000) 5.666 4.822 ( -0.843 -4.072 0.000) 4.158 4.824 ( -1.395 -5.296 0.000) 5.477 5.285 ( 0.048 0.059 0.000) 0.076 5.296 ( -0.940 -0.543 0.000) 1.086 5.510 ( 1.381 -2.874 0.000) 3.188 5.522 ( 0.312 -3.411 0.000) 3.425 5.610 ( 10.312 -1.994 0.000) 10.503 5.645 ( 10.911 -2.916 0.000) 11.293 5.794 ( -7.497 -1.677 0.000) 7.683 5.835 ( -7.426 -2.515 0.000) 7.841 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 0.000 9.178 0.000) 9.178 1.119 ( 0.000 8.983 0.000) 8.983 1.150 ( 0.000 0.234 0.000) 0.234 1.205 ( 0.000 1.259 0.000) 1.259 1.217 ( 0.000 2.564 0.000) 2.564 1.232 ( 0.000 0.470 0.000) 0.470 1.298 ( 0.000 -4.175 0.000) 4.175 1.320 ( 0.000 -6.084 0.000) 6.084 1.331 ( 0.000 6.293 0.000) 6.293 1.402 ( 0.000 -0.555 0.000) 0.555 1.458 ( 0.000 3.348 0.000) 3.348 1.483 ( 0.000 6.116 0.000) 6.116 1.626 ( 0.000 4.311 0.000) 4.311 1.635 ( 0.000 5.913 0.000) 5.913 1.735 ( 0.000 -3.340 0.000) 3.340 1.831 ( 0.000 -7.005 0.000) 7.005 1.892 ( 0.000 -5.848 0.000) 5.848 1.981 ( 0.000 -5.416 0.000) 5.416 1.994 ( 0.000 -2.008 0.000) 2.008 1.995 ( 0.000 3.671 0.000) 3.671 2.098 ( 0.000 0.706 0.000) 0.706 2.103 ( 0.000 -3.143 0.000) 3.143 2.207 ( 0.000 -4.441 0.000) 4.441 2.341 ( 0.000 7.529 0.000) 7.529 2.417 ( 0.000 7.746 0.000) 7.746 2.600 ( 0.000 -0.372 0.000) 0.372 2.847 ( 0.000 -2.663 0.000) 2.663 2.985 ( 0.000 -2.905 0.000) 2.905 3.041 ( 0.000 1.393 0.000) 1.393 3.199 ( 0.000 2.160 0.000) 2.160 3.278 ( 0.000 -1.238 0.000) 1.238 3.334 ( 0.000 2.381 0.000) 2.381 3.364 ( 0.000 0.206 0.000) 0.206 3.436 ( 0.000 3.728 0.000) 3.728 3.504 ( 0.000 4.036 0.000) 4.036 3.619 ( 0.000 2.666 0.000) 2.666 3.663 ( 0.000 5.014 0.000) 5.014 3.846 ( 0.000 2.384 0.000) 2.384 3.903 ( 0.000 1.792 0.000) 1.792 3.907 ( 0.000 -7.756 0.000) 7.756 3.909 ( 0.000 1.147 0.000) 1.147 3.928 ( 0.000 1.812 0.000) 1.812 4.136 ( 0.000 3.336 0.000) 3.336 4.179 ( 0.000 1.031 0.000) 1.031 4.243 ( 0.000 2.522 0.000) 2.522 4.425 ( 0.000 -6.756 0.000) 6.756 4.445 ( 0.000 3.803 0.000) 3.803 4.513 ( 0.000 -0.608 0.000) 0.608 4.673 ( 0.000 -4.935 0.000) 4.935 4.733 ( 0.000 -1.615 0.000) 1.615 4.835 ( 0.000 -1.418 0.000) 1.418 4.942 ( 0.000 -3.529 0.000) 3.529 5.193 ( 0.000 -3.742 0.000) 3.742 5.224 ( 0.000 -2.881 0.000) 2.881 5.304 ( 0.000 -0.835 0.000) 0.835 5.360 ( 0.000 1.156 0.000) 1.156 5.426 ( 0.000 -1.942 0.000) 1.942 5.431 ( 0.000 -0.466 0.000) 0.466 5.925 ( 0.000 -0.645 0.000) 0.645 5.946 ( 0.000 -0.737 0.000) 0.737 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( -2.901 5.288 0.000) 6.031 1.107 ( -2.328 5.828 0.000) 6.276 1.158 ( -0.491 4.514 0.000) 4.541 1.198 ( 0.910 -0.513 0.000) 1.045 1.208 ( 0.957 3.817 0.000) 3.935 1.264 ( -0.069 1.043 0.000) 1.046 1.291 ( -0.796 -2.171 0.000) 2.312 1.345 ( 0.925 6.758 0.000) 6.821 1.357 ( 3.712 -3.396 0.000) 5.031 1.378 ( -1.658 1.756 0.000) 2.415 1.492 ( 1.875 3.302 0.000) 3.797 1.504 ( 3.254 0.603 0.000) 3.310 1.608 ( -0.473 2.103 0.000) 2.156 1.640 ( 0.349 4.701 0.000) 4.714 1.715 ( -0.769 -1.349 0.000) 1.553 1.809 ( -2.108 -5.981 0.000) 6.342 1.911 ( 1.030 -3.786 0.000) 3.924 1.991 ( 0.704 -0.865 0.000) 1.116 2.014 ( 0.476 1.429 0.000) 1.507 2.031 ( -1.575 -0.219 0.000) 1.590 2.118 ( 10.246 -5.968 0.000) 11.857 2.192 ( -1.119 -3.638 0.000) 3.806 2.230 ( 5.173 -3.078 0.000) 6.020 2.382 ( 7.506 8.444 0.000) 11.298 2.490 ( 7.154 6.109 0.000) 9.407 2.568 ( -3.160 0.445 0.000) 3.191 2.872 ( 1.737 -1.034 0.000) 2.022 3.006 ( 1.816 -4.380 0.000) 4.741 3.060 ( 1.485 1.557 0.000) 2.151 3.133 ( -3.339 3.363 0.000) 4.738 3.239 ( -3.135 0.379 0.000) 3.157 3.340 ( 0.461 0.291 0.000) 0.545 3.405 ( 0.229 -1.040 0.000) 1.065 3.462 ( 1.309 4.791 0.000) 4.967 3.517 ( 0.733 4.013 0.000) 4.079 3.562 ( -3.981 2.404 0.000) 4.651 3.628 ( -1.389 2.316 0.000) 2.701 3.680 ( -13.775 3.123 0.000) 14.125 3.809 ( -7.406 -0.527 0.000) 7.425 3.886 ( -1.368 -4.934 0.000) 5.120 3.948 ( 2.020 -0.686 0.000) 2.133 3.971 ( 1.533 3.624 0.000) 3.935 4.129 ( -0.595 3.635 0.000) 3.684 4.153 ( -1.728 2.180 0.000) 2.782 4.260 ( 1.460 2.164 0.000) 2.610 4.393 ( -2.189 -0.548 0.000) 2.256 4.471 ( 1.558 -2.206 0.000) 2.701 4.525 ( 0.984 -0.859 0.000) 1.306 4.677 ( 0.426 -4.423 0.000) 4.443 4.689 ( -2.501 -1.395 0.000) 2.864 4.799 ( -2.780 -2.327 0.000) 3.625 4.882 ( -5.197 -1.777 0.000) 5.492 5.270 ( 3.965 -1.566 0.000) 4.263 5.298 ( -0.438 -0.614 0.000) 0.755 5.348 ( 8.377 -3.723 0.000) 9.167 5.390 ( 6.157 0.262 0.000) 6.163 5.440 ( 0.992 -2.753 0.000) 2.926 5.453 ( 2.269 -0.371 0.000) 2.299 5.885 ( -3.937 -0.748 0.000) 4.008 5.910 ( -3.680 -1.148 0.000) 3.855 ======================= Grid point 22 (15/63) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -1.266 3.468 0.000) 3.692 1.045 ( -2.656 3.565 0.000) 4.446 1.163 ( 1.433 4.919 0.000) 5.123 1.208 ( -2.240 4.535 0.000) 5.058 1.232 ( 1.917 -1.041 0.000) 2.181 1.263 ( -0.082 0.471 0.000) 0.478 1.275 ( 0.873 -0.855 0.000) 1.222 1.325 ( -2.557 2.107 0.000) 3.313 1.371 ( 0.648 7.215 0.000) 7.244 1.384 ( -0.509 5.661 0.000) 5.684 1.544 ( 1.825 1.454 0.000) 2.333 1.557 ( 1.175 1.258 0.000) 1.721 1.648 ( 0.840 -1.622 0.000) 1.826 1.653 ( 2.777 -7.659 0.000) 8.147 1.705 ( 0.494 3.563 0.000) 3.597 1.756 ( -2.905 -2.196 0.000) 3.642 1.947 ( 2.628 -1.855 0.000) 3.216 1.991 ( -1.150 -1.277 0.000) 1.719 2.021 ( 0.250 -1.737 0.000) 1.754 2.026 ( 0.358 -1.517 0.000) 1.559 2.178 ( 0.269 -0.468 0.000) 0.540 2.205 ( -1.277 0.057 0.000) 1.278 2.346 ( 7.231 -0.537 0.000) 7.251 2.476 ( -5.652 1.285 0.000) 5.796 2.685 ( 15.881 4.428 0.000) 16.487 2.708 ( 16.258 -0.435 0.000) 16.263 2.865 ( -3.578 -0.042 0.000) 3.578 3.024 ( -4.484 -3.441 0.000) 5.652 3.081 ( 0.435 2.302 0.000) 2.342 3.090 ( -1.275 2.382 0.000) 2.702 3.181 ( -1.712 1.563 0.000) 2.318 3.269 ( -14.312 4.094 0.000) 14.887 3.358 ( 1.640 -0.367 0.000) 1.681 3.404 ( -0.615 -0.731 0.000) 0.956 3.457 ( -5.164 4.462 0.000) 6.825 3.467 ( -3.139 1.729 0.000) 3.584 3.569 ( 2.819 3.405 0.000) 4.420 3.655 ( -5.776 0.838 0.000) 5.836 3.708 ( 5.947 -2.270 0.000) 6.366 3.826 ( -4.748 -4.755 0.000) 6.720 3.978 ( 0.855 1.639 0.000) 1.849 3.985 ( 0.069 2.996 0.000) 2.996 4.119 ( -0.180 3.676 0.000) 3.681 4.126 ( -0.833 3.056 0.000) 3.168 4.297 ( 2.099 2.358 0.000) 3.157 4.344 ( -2.491 1.692 0.000) 3.011 4.504 ( 1.686 -3.731 0.000) 4.094 4.532 ( -0.730 -2.933 0.000) 3.023 4.676 ( 1.318 0.309 0.000) 1.354 4.690 ( 0.697 -2.841 0.000) 2.925 4.750 ( -1.662 -2.908 0.000) 3.349 4.774 ( -4.420 -0.263 0.000) 4.428 5.290 ( -0.107 0.353 0.000) 0.369 5.291 ( -0.251 -0.035 0.000) 0.253 5.443 ( 1.410 -3.520 0.000) 3.792 5.453 ( 0.150 -3.434 0.000) 3.438 5.584 ( 9.780 -0.780 0.000) 9.811 5.597 ( 10.969 -1.784 0.000) 11.113 5.767 ( -7.676 -0.958 0.000) 7.735 5.793 ( -7.921 -1.732 0.000) 8.108 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.000 -7.510 0.000) 7.510 1.113 ( 0.000 -8.657 0.000) 8.657 1.119 ( 0.000 -2.967 0.000) 2.967 1.151 ( 0.000 -5.226 0.000) 5.226 1.281 ( 0.000 6.776 0.000) 6.776 1.289 ( 0.000 3.656 0.000) 3.656 1.295 ( 0.000 1.395 0.000) 1.395 1.347 ( 0.000 6.581 0.000) 6.581 1.426 ( 0.000 1.440 0.000) 1.440 1.439 ( 0.000 3.981 0.000) 3.981 1.517 ( 0.000 3.205 0.000) 3.205 1.579 ( 0.000 0.199 0.000) 0.199 1.664 ( 0.000 -0.138 0.000) 0.138 1.692 ( 0.000 1.931 0.000) 1.931 1.703 ( 0.000 -4.217 0.000) 4.217 1.723 ( 0.000 2.318 0.000) 2.318 1.805 ( 0.000 -2.247 0.000) 2.247 1.857 ( 0.000 -6.023 0.000) 6.023 1.953 ( 0.000 -1.805 0.000) 1.805 2.005 ( 0.000 -4.097 0.000) 4.097 2.016 ( 0.000 -3.612 0.000) 3.612 2.062 ( 0.000 -3.142 0.000) 3.142 2.196 ( 0.000 5.474 0.000) 5.474 2.491 ( 0.000 6.637 0.000) 6.637 2.509 ( 0.000 -6.882 0.000) 6.882 2.558 ( 0.000 4.280 0.000) 4.280 2.850 ( 0.000 1.476 0.000) 1.476 2.928 ( 0.000 -2.554 0.000) 2.554 3.132 ( 0.000 7.410 0.000) 7.410 3.245 ( 0.000 2.423 0.000) 2.423 3.283 ( 0.000 2.179 0.000) 2.179 3.338 ( 0.000 -1.762 0.000) 1.762 3.370 ( 0.000 0.963 0.000) 0.963 3.551 ( 0.000 6.560 0.000) 6.560 3.586 ( 0.000 0.487 0.000) 0.487 3.681 ( 0.000 2.586 0.000) 2.586 3.695 ( 0.000 -9.550 0.000) 9.550 3.741 ( 0.000 1.091 0.000) 1.091 3.904 ( 0.000 2.333 0.000) 2.333 3.942 ( 0.000 1.519 0.000) 1.519 3.947 ( 0.000 2.827 0.000) 2.827 3.978 ( 0.000 4.817 0.000) 4.817 4.146 ( 0.000 -3.963 0.000) 3.963 4.175 ( 0.000 -1.578 0.000) 1.578 4.294 ( 0.000 2.310 0.000) 2.310 4.370 ( 0.000 2.047 0.000) 2.047 4.440 ( 0.000 -5.272 0.000) 5.272 4.479 ( 0.000 -0.695 0.000) 0.695 4.645 ( 0.000 2.267 0.000) 2.267 4.736 ( 0.000 1.060 0.000) 1.060 4.801 ( 0.000 -1.888 0.000) 1.888 4.848 ( 0.000 -5.549 0.000) 5.549 5.139 ( 0.000 -1.541 0.000) 1.541 5.165 ( 0.000 -2.563 0.000) 2.563 5.299 ( 0.000 0.425 0.000) 0.425 5.376 ( 0.000 -2.780 0.000) 2.780 5.387 ( 0.000 1.426 0.000) 1.426 5.427 ( 0.000 -0.313 0.000) 0.313 5.919 ( 0.000 0.039 0.000) 0.039 5.934 ( 0.000 -0.506 0.000) 0.506 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.20 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 1.057 ( -2.116 -5.992 0.000) 6.355 1.099 ( -2.312 -2.403 0.000) 3.335 1.135 ( 0.617 -9.933 0.000) 9.952 1.141 ( -0.501 -4.570 0.000) 4.597 1.268 ( -0.438 5.928 0.000) 5.944 1.305 ( 1.117 3.302 0.000) 3.486 1.328 ( 0.872 3.097 0.000) 3.217 1.365 ( 3.311 4.263 0.000) 5.398 1.415 ( -1.559 2.352 0.000) 2.822 1.448 ( 1.183 1.706 0.000) 2.076 1.518 ( -0.185 1.291 0.000) 1.304 1.556 ( -2.070 -2.489 0.000) 3.237 1.607 ( -1.444 3.716 0.000) 3.986 1.662 ( -2.486 -1.145 0.000) 2.737 1.748 ( 1.613 2.168 0.000) 2.702 1.754 ( 1.390 0.100 0.000) 1.394 1.832 ( 2.588 -2.630 0.000) 3.690 1.954 ( 0.237 -1.798 0.000) 1.813 1.972 ( 5.628 -5.589 0.000) 7.932 1.984 ( -1.661 -4.451 0.000) 4.751 2.036 ( 6.320 -1.038 0.000) 6.405 2.138 ( 6.562 -4.858 0.000) 8.164 2.215 ( 1.562 6.166 0.000) 6.361 2.505 ( -0.951 -5.599 0.000) 5.679 2.523 ( 4.039 5.996 0.000) 7.230 2.601 ( 4.201 3.057 0.000) 5.195 2.876 ( 1.740 0.884 0.000) 1.952 2.941 ( 0.962 -2.369 0.000) 2.557 3.137 ( 0.290 5.914 0.000) 5.921 3.211 ( -2.140 4.359 0.000) 4.856 3.276 ( -0.556 3.372 0.000) 3.418 3.364 ( -0.061 1.202 0.000) 1.204 3.370 ( 1.634 -2.712 0.000) 3.166 3.555 ( -0.033 4.728 0.000) 4.728 3.555 ( -4.249 -3.660 0.000) 5.608 3.628 ( -0.070 4.079 0.000) 4.080 3.683 ( -5.961 2.238 0.000) 6.368 3.745 ( 1.008 -5.122 0.000) 5.220 3.771 ( -10.849 4.148 0.000) 11.615 3.798 ( -8.826 -0.096 0.000) 8.826 3.966 ( 1.696 1.921 0.000) 2.563 4.025 ( 0.623 2.219 0.000) 2.305 4.139 ( -0.584 -3.755 0.000) 3.801 4.160 ( -1.199 -1.703 0.000) 2.083 4.316 ( 2.142 3.192 0.000) 3.844 4.379 ( 0.751 2.290 0.000) 2.410 4.464 ( 1.719 -3.802 0.000) 4.172 4.475 ( -0.270 -0.245 0.000) 0.365 4.645 ( 0.079 1.484 0.000) 1.486 4.690 ( -2.531 0.648 0.000) 2.612 4.752 ( -3.362 -2.258 0.000) 4.050 4.816 ( -2.956 -4.509 0.000) 5.391 5.243 ( 6.787 -0.797 0.000) 6.834 5.280 ( 7.915 -2.716 0.000) 8.368 5.297 ( -0.111 0.558 0.000) 0.569 5.380 ( 0.264 -3.066 0.000) 3.077 5.407 ( 3.614 1.173 0.000) 3.800 5.446 ( 2.446 -0.489 0.000) 2.494 5.877 ( -4.161 -0.086 0.000) 4.162 5.892 ( -4.198 -0.718 0.000) 4.259 ======================= Grid point 27 (18/63) ======================= q-point: ( 0.40 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 1.026 ( -0.580 -3.377 0.000) 3.426 1.044 ( -2.264 -1.444 0.000) 2.685 1.136 ( -0.055 -5.772 0.000) 5.772 1.137 ( -0.119 -8.412 0.000) 8.413 1.279 ( 1.335 4.689 0.000) 4.875 1.307 ( -1.073 4.131 0.000) 4.268 1.343 ( 1.297 4.428 0.000) 4.614 1.376 ( -1.932 3.120 0.000) 3.670 1.435 ( 2.787 -0.516 0.000) 2.834 1.470 ( 0.187 1.191 0.000) 1.206 1.504 ( -0.636 -4.988 0.000) 5.029 1.518 ( -1.421 -4.899 0.000) 5.101 1.598 ( 0.255 4.201 0.000) 4.209 1.617 ( -1.678 2.077 0.000) 2.670 1.766 ( 0.466 0.103 0.000) 0.477 1.769 ( 0.210 -0.387 0.000) 0.440 1.898 ( 3.174 -0.530 0.000) 3.218 1.946 ( -1.659 -2.357 0.000) 2.882 1.972 ( 0.967 -1.978 0.000) 2.202 1.991 ( -0.525 -1.767 0.000) 1.843 2.211 ( 4.569 0.943 0.000) 4.665 2.240 ( 0.478 5.542 0.000) 5.562 2.307 ( 9.563 -2.741 0.000) 9.948 2.453 ( -4.533 -3.119 0.000) 5.502 2.700 ( 12.925 0.481 0.000) 12.934 2.729 ( 8.099 0.155 0.000) 8.100 2.859 ( -3.774 -0.092 0.000) 3.775 2.926 ( -5.532 -3.867 0.000) 6.750 3.152 ( 2.160 4.452 0.000) 4.948 3.189 ( 0.143 5.460 0.000) 5.462 3.263 ( -0.589 4.933 0.000) 4.968 3.341 ( -7.930 0.585 0.000) 7.951 3.392 ( 3.260 1.994 0.000) 3.821 3.443 ( -3.700 4.175 0.000) 5.578 3.469 ( -3.219 -1.777 0.000) 3.677 3.526 ( -9.154 1.591 0.000) 9.291 3.642 ( 0.804 3.336 0.000) 3.432 3.658 ( -0.318 0.519 0.000) 0.609 3.695 ( -0.131 0.599 0.000) 0.613 3.733 ( -1.879 -3.222 0.000) 3.730 3.999 ( 1.268 0.977 0.000) 1.600 4.018 ( -0.755 1.096 0.000) 1.331 4.130 ( -0.139 -3.104 0.000) 3.107 4.137 ( -0.879 -2.298 0.000) 2.461 4.363 ( 2.013 3.992 0.000) 4.471 4.387 ( -0.276 3.284 0.000) 3.295 4.474 ( 0.279 -0.105 0.000) 0.298 4.482 ( -0.110 -1.570 0.000) 1.574 4.654 ( 0.860 -0.262 0.000) 0.899 4.671 ( -0.020 -0.675 0.000) 0.676 4.702 ( -0.603 -1.990 0.000) 2.079 4.745 ( -3.504 -2.714 0.000) 4.432 5.297 ( 0.188 0.791 0.000) 0.814 5.300 ( 0.207 0.753 0.000) 0.781 5.375 ( 1.468 -3.014 0.000) 3.353 5.384 ( 0.059 -3.272 0.000) 3.272 5.572 ( 9.925 -0.546 0.000) 9.940 5.573 ( 9.714 -0.563 0.000) 9.730 5.754 ( -7.847 -0.337 0.000) 7.854 5.765 ( -8.158 -0.967 0.000) 8.215 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.000 -0.449 0.000) 0.449 1.005 ( 0.000 0.449 0.000) 0.449 1.080 ( 0.000 -0.552 0.000) 0.552 1.080 ( 0.000 0.552 0.000) 0.552 1.317 ( 0.000 -0.325 0.000) 0.325 1.317 ( 0.000 0.325 0.000) 0.325 1.391 ( 0.000 -3.998 0.000) 3.998 1.391 ( 0.000 3.998 0.000) 3.998 1.486 ( 0.000 -6.445 0.000) 6.445 1.486 ( 0.000 6.445 0.000) 6.445 1.521 ( 0.000 -3.202 0.000) 3.202 1.521 ( 0.000 3.202 0.000) 3.202 1.710 ( 0.000 -3.165 0.000) 3.165 1.710 ( 0.000 3.165 0.000) 3.165 1.718 ( 0.000 -0.674 0.000) 0.674 1.718 ( 0.000 0.674 0.000) 0.674 1.773 ( 0.000 -0.360 0.000) 0.360 1.773 ( 0.000 0.360 0.000) 0.360 1.938 ( 0.000 -0.965 0.000) 0.965 1.938 ( 0.000 0.965 0.000) 0.965 2.001 ( 0.000 -2.051 0.000) 2.051 2.001 ( 0.000 2.051 0.000) 2.051 2.351 ( 0.000 -8.392 0.000) 8.392 2.351 ( 0.000 8.392 0.000) 8.392 2.581 ( 0.000 -1.814 0.000) 1.814 2.581 ( 0.000 1.814 0.000) 1.814 2.883 ( 0.000 -1.860 0.000) 1.860 2.883 ( 0.000 1.860 0.000) 1.860 3.295 ( 0.000 -2.423 0.000) 2.423 3.295 ( 0.000 2.423 0.000) 2.423 3.316 ( 0.000 -4.149 0.000) 4.149 3.316 ( 0.000 4.149 0.000) 4.149 3.391 ( 0.000 -7.130 0.000) 7.130 3.391 ( 0.000 7.130 0.000) 7.130 3.682 ( 0.000 -5.701 0.000) 5.701 3.682 ( 0.000 5.701 0.000) 5.701 3.692 ( 0.000 -1.588 0.000) 1.588 3.692 ( 0.000 1.588 0.000) 1.588 3.947 ( 0.000 -1.274 0.000) 1.274 3.947 ( 0.000 1.274 0.000) 1.274 4.034 ( 0.000 -5.631 0.000) 5.631 4.034 ( 0.000 5.631 0.000) 5.631 4.101 ( 0.000 -5.784 0.000) 5.784 4.101 ( 0.000 5.784 0.000) 5.784 4.346 ( 0.000 -3.348 0.000) 3.348 4.346 ( 0.000 3.348 0.000) 3.348 4.436 ( 0.000 -3.170 0.000) 3.170 4.436 ( 0.000 3.170 0.000) 3.170 4.731 ( 0.000 -5.513 0.000) 5.513 4.731 ( 0.000 5.513 0.000) 5.513 4.764 ( 0.000 -1.654 0.000) 1.654 4.764 ( 0.000 1.654 0.000) 1.654 5.130 ( 0.000 -0.716 0.000) 0.716 5.130 ( 0.000 0.716 0.000) 0.716 5.324 ( 0.000 -2.082 0.000) 2.082 5.324 ( 0.000 2.082 0.000) 2.082 5.413 ( 0.000 -1.040 0.000) 1.040 5.413 ( 0.000 1.040 0.000) 1.040 5.925 ( 0.000 -0.407 0.000) 0.407 5.925 ( 0.000 0.407 0.000) 0.407 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -0.331 -1.906 0.000) 1.935 0.999 ( -0.331 1.906 0.000) 1.935 1.069 ( -1.049 -1.057 0.000) 1.489 1.069 ( -1.049 1.057 0.000) 1.489 1.345 ( 2.144 -0.715 0.000) 2.260 1.345 ( 2.144 0.715 0.000) 2.260 1.378 ( -0.790 -4.609 0.000) 4.676 1.378 ( -0.790 4.609 0.000) 4.676 1.470 ( -1.504 -4.985 0.000) 5.207 1.470 ( -1.504 4.985 0.000) 5.207 1.502 ( -1.810 -2.929 0.000) 3.443 1.502 ( -1.810 2.929 0.000) 3.443 1.704 ( -0.595 -4.783 0.000) 4.820 1.704 ( -0.595 4.783 0.000) 4.820 1.709 ( -0.280 -4.283 0.000) 4.292 1.709 ( -0.280 4.283 0.000) 4.292 1.866 ( 6.376 -4.363 0.000) 7.726 1.866 ( 6.376 4.363 0.000) 7.726 1.932 ( -0.047 -0.169 0.000) 0.176 1.932 ( -0.047 0.169 0.000) 0.176 2.056 ( 6.441 -2.879 0.000) 7.055 2.056 ( 6.441 2.879 0.000) 7.055 2.367 ( 0.937 -7.695 0.000) 7.752 2.367 ( 0.937 7.695 0.000) 7.752 2.609 ( 2.977 -2.051 0.000) 3.615 2.609 ( 2.977 2.051 0.000) 3.615 2.901 ( 0.928 -1.584 0.000) 1.836 2.901 ( 0.928 1.584 0.000) 1.836 3.286 ( -2.054 -6.051 0.000) 6.390 3.286 ( -2.054 6.051 0.000) 6.390 3.299 ( 0.279 -4.062 0.000) 4.072 3.299 ( 0.279 4.062 0.000) 4.072 3.406 ( 0.933 -5.925 0.000) 5.998 3.406 ( 0.933 5.925 0.000) 5.998 3.653 ( -2.915 -4.328 0.000) 5.219 3.653 ( -2.915 4.328 0.000) 5.219 3.696 ( 0.228 -2.225 0.000) 2.237 3.696 ( 0.228 2.225 0.000) 2.237 3.814 ( -10.474 -0.366 0.000) 10.480 3.814 ( -10.474 0.366 0.000) 10.480 4.036 ( 0.212 -4.964 0.000) 4.968 4.036 ( 0.212 4.964 0.000) 4.968 4.090 ( -1.190 -4.245 0.000) 4.408 4.090 ( -1.190 4.245 0.000) 4.408 4.388 ( 3.164 -3.732 0.000) 4.893 4.388 ( 3.164 3.732 0.000) 4.893 4.443 ( 0.592 -2.794 0.000) 2.856 4.443 ( 0.592 2.794 0.000) 2.856 4.712 ( -3.260 -1.583 0.000) 3.624 4.712 ( -3.260 1.583 0.000) 3.624 4.716 ( -1.449 -4.798 0.000) 5.012 4.716 ( -1.449 4.798 0.000) 5.012 5.243 ( 7.665 -0.867 0.000) 7.714 5.243 ( 7.665 0.867 0.000) 7.714 5.324 ( 0.039 -2.183 0.000) 2.183 5.324 ( 0.039 2.183 0.000) 2.183 5.431 ( 2.646 -1.035 0.000) 2.841 5.431 ( 2.646 1.035 0.000) 2.841 5.880 ( -4.329 -0.387 0.000) 4.347 5.880 ( -4.329 0.387 0.000) 4.347 ======================= Grid point 34 (21/63) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 1.060 -2.832 0.000) 3.024 1.004 ( 1.060 2.832 0.000) 3.024 1.038 ( -1.920 -2.374 0.000) 3.053 1.038 ( -1.920 2.374 0.000) 3.053 1.378 ( 0.935 -4.778 0.000) 4.868 1.378 ( 0.935 4.778 0.000) 4.868 1.386 ( 1.510 -2.949 0.000) 3.313 1.386 ( 1.510 2.949 0.000) 3.313 1.433 ( -1.519 -3.415 0.000) 3.737 1.433 ( -1.519 3.415 0.000) 3.737 1.455 ( -2.572 -2.553 0.000) 3.624 1.455 ( -2.572 2.553 0.000) 3.624 1.697 ( -0.076 -5.062 0.000) 5.062 1.697 ( -0.076 5.062 0.000) 5.062 1.701 ( -0.354 -4.973 0.000) 4.986 1.701 ( -0.354 4.973 0.000) 4.986 1.941 ( 1.242 -3.014 0.000) 3.260 1.941 ( 1.242 3.014 0.000) 3.260 1.942 ( 0.673 -1.145 0.000) 1.329 1.942 ( 0.673 1.145 0.000) 1.329 2.249 ( 9.359 -2.686 0.000) 9.737 2.249 ( 9.359 2.686 0.000) 9.737 2.362 ( -2.138 -5.692 0.000) 6.080 2.362 ( -2.138 5.692 0.000) 6.080 2.718 ( 8.026 -0.952 0.000) 8.082 2.718 ( 8.026 0.952 0.000) 8.082 2.872 ( -4.859 -1.542 0.000) 5.097 2.872 ( -4.859 1.542 0.000) 5.097 3.263 ( 0.393 -5.441 0.000) 5.455 3.263 ( 0.393 5.441 0.000) 5.455 3.294 ( -1.301 -4.495 0.000) 4.679 3.294 ( -1.301 4.495 0.000) 4.679 3.426 ( 1.510 -2.650 0.000) 3.050 3.426 ( 1.510 2.650 0.000) 3.050 3.516 ( -8.464 -2.551 0.000) 8.840 3.516 ( -8.464 2.551 0.000) 8.840 3.689 ( -0.997 -1.461 0.000) 1.768 3.689 ( -0.997 1.461 0.000) 1.768 3.694 ( -0.499 -1.751 0.000) 1.821 3.694 ( -0.499 1.751 0.000) 1.821 4.045 ( 0.686 -3.826 0.000) 3.886 4.045 ( 0.686 3.826 0.000) 3.886 4.064 ( -1.205 -3.661 0.000) 3.854 4.064 ( -1.205 3.661 0.000) 3.854 4.441 ( 1.706 -3.101 0.000) 3.539 4.441 ( 1.706 3.101 0.000) 3.539 4.454 ( 0.226 -2.357 0.000) 2.368 4.454 ( 0.226 2.357 0.000) 2.368 4.670 ( -0.643 -0.874 0.000) 1.085 4.670 ( -0.643 0.874 0.000) 1.085 4.682 ( -1.509 -2.814 0.000) 3.193 4.682 ( -1.509 2.814 0.000) 3.193 5.325 ( 0.877 -1.814 0.000) 2.015 5.325 ( 0.877 1.814 0.000) 2.015 5.327 ( 0.198 -2.194 0.000) 2.203 5.327 ( 0.198 2.194 0.000) 2.203 5.567 ( 9.586 -0.083 0.000) 9.587 5.567 ( 9.586 0.083 0.000) 9.587 5.753 ( -8.077 -0.260 0.000) 8.082 5.753 ( -8.077 0.260 0.000) 8.082 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 0.000 0.000 16.306) 16.306 0.358 ( 0.000 0.000 17.553) 17.553 0.512 ( 0.000 0.000 25.440) 25.440 0.758 ( 0.000 0.000 -0.820) 0.820 0.866 ( 0.000 0.000 -0.835) 0.835 0.869 ( 0.000 0.000 -11.110) 11.110 0.985 ( 0.000 0.000 -4.760) 4.760 1.058 ( 0.000 0.000 1.226) 1.226 1.183 ( 0.000 0.000 5.767) 5.767 1.200 ( 0.000 0.000 3.726) 3.726 1.261 ( 0.000 0.000 -4.086) 4.086 1.281 ( 0.000 0.000 -2.888) 2.888 1.380 ( 0.000 0.000 3.423) 3.423 1.461 ( 0.000 0.000 -8.768) 8.768 1.473 ( 0.000 0.000 3.290) 3.290 1.475 ( 0.000 0.000 2.644) 2.644 1.578 ( 0.000 0.000 -6.118) 6.118 1.623 ( 0.000 0.000 -7.178) 7.178 1.792 ( 0.000 0.000 -1.222) 1.222 1.885 ( 0.000 0.000 -4.696) 4.696 2.097 ( 0.000 0.000 -0.183) 0.183 2.105 ( 0.000 0.000 -1.032) 1.032 2.332 ( 0.000 0.000 2.929) 2.929 2.352 ( 0.000 0.000 2.769) 2.769 2.468 ( 0.000 0.000 1.762) 1.762 2.549 ( 0.000 0.000 -4.062) 4.062 2.588 ( 0.000 0.000 1.569) 1.569 2.657 ( 0.000 0.000 -1.362) 1.362 2.836 ( 0.000 0.000 0.561) 0.561 2.976 ( 0.000 0.000 -5.736) 5.736 3.047 ( 0.000 0.000 6.133) 6.133 3.154 ( 0.000 0.000 9.416) 9.416 3.180 ( 0.000 0.000 2.262) 2.262 3.371 ( 0.000 0.000 0.323) 0.323 3.599 ( 0.000 0.000 -1.667) 1.667 3.619 ( 0.000 0.000 -3.919) 3.919 3.623 ( 0.000 0.000 5.525) 5.525 3.769 ( 0.000 0.000 -5.408) 5.408 3.795 ( 0.000 0.000 -2.147) 2.147 3.805 ( 0.000 0.000 -4.716) 4.716 4.107 ( 0.000 0.000 2.765) 2.765 4.122 ( 0.000 0.000 1.644) 1.644 4.164 ( 0.000 0.000 4.885) 4.885 4.187 ( 0.000 0.000 1.751) 1.751 4.191 ( 0.000 0.000 -1.405) 1.405 4.203 ( 0.000 0.000 -1.532) 1.532 4.255 ( 0.000 0.000 -0.848) 0.848 4.336 ( 0.000 0.000 -2.709) 2.709 4.943 ( 0.000 0.000 -0.851) 0.851 4.959 ( 0.000 0.000 -0.994) 0.994 5.105 ( 0.000 0.000 1.554) 1.554 5.148 ( 0.000 0.000 0.257) 0.257 5.334 ( 0.000 0.000 2.821) 2.821 5.378 ( 0.000 0.000 0.220) 0.220 5.384 ( 0.000 0.000 -0.086) 0.086 5.492 ( 0.000 0.000 -4.286) 4.286 5.640 ( 0.000 0.000 3.001) 3.001 5.735 ( 0.000 0.000 -1.706) 1.706 6.022 ( 0.000 0.000 0.458) 0.458 6.034 ( 0.000 0.000 -0.121) 0.121 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 7.965 0.000 8.800) 11.869 0.426 ( 5.753 0.000 12.905) 14.130 0.732 ( -2.517 0.000 -0.020) 2.517 0.752 ( 8.901 0.000 8.002) 11.969 0.815 ( 3.155 0.000 -0.562) 3.205 0.887 ( 1.934 0.000 -1.142) 2.246 0.983 ( -0.279 0.000 -4.354) 4.363 1.056 ( -0.985 0.000 0.768) 1.248 1.116 ( -4.189 0.000 2.965) 5.132 1.270 ( 0.808 0.000 -3.724) 3.811 1.280 ( -0.612 0.000 0.940) 1.121 1.286 ( 0.406 0.000 -2.844) 2.873 1.327 ( 0.172 0.000 1.849) 1.857 1.465 ( -0.523 0.000 2.918) 2.965 1.472 ( -0.393 0.000 2.716) 2.744 1.514 ( 4.237 0.000 -2.654) 5.000 1.579 ( 4.742 0.000 -7.444) 8.826 1.658 ( 3.928 0.000 -2.899) 4.882 1.839 ( 2.129 0.000 -3.016) 3.692 2.056 ( 0.272 0.000 -2.352) 2.368 2.088 ( 0.387 0.000 -2.761) 2.788 2.147 ( 11.512 0.000 -5.535) 12.774 2.297 ( -4.902 0.000 4.171) 6.436 2.431 ( 6.709 0.000 -1.040) 6.789 2.539 ( 2.349 0.000 -0.296) 2.368 2.568 ( 6.797 0.000 -0.315) 6.805 2.618 ( 2.734 0.000 1.204) 2.987 2.672 ( 1.316 0.000 -1.073) 1.698 2.830 ( -0.497 0.000 0.089) 0.505 2.942 ( -2.920 0.000 -4.537) 5.395 3.063 ( 1.249 0.000 5.118) 5.268 3.162 ( -1.553 0.000 3.148) 3.510 3.164 ( 0.198 0.000 8.596) 8.598 3.441 ( 1.585 0.000 7.716) 7.877 3.534 ( -6.695 0.000 -3.081) 7.370 3.606 ( 0.582 0.000 -2.414) 2.483 3.622 ( 0.271 0.000 -3.751) 3.761 3.692 ( -4.059 0.000 -0.759) 4.129 3.780 ( -3.919 0.000 -0.191) 3.924 3.815 ( 1.435 0.000 -2.795) 3.142 3.958 ( -11.281 0.000 6.706) 13.124 4.034 ( -5.992 0.000 -0.169) 5.995 4.115 ( 0.767 0.000 2.710) 2.816 4.144 ( -4.372 0.000 2.430) 5.002 4.179 ( -0.698 0.000 1.826) 1.955 4.199 ( 0.734 0.000 -1.294) 1.488 4.205 ( -7.982 0.000 1.356) 8.096 4.251 ( -0.442 0.000 -0.930) 1.029 4.907 ( -0.758 0.000 0.580) 0.954 4.960 ( 0.693 0.000 -1.153) 1.345 5.070 ( -1.810 0.000 1.207) 2.175 5.104 ( -4.488 0.000 0.292) 4.498 5.315 ( -0.199 0.000 1.810) 1.820 5.359 ( -1.227 0.000 -0.761) 1.443 5.428 ( 6.840 0.000 1.410) 6.984 5.567 ( 6.522 0.000 -4.919) 8.169 5.689 ( 2.856 0.000 1.749) 3.349 5.754 ( 0.451 0.000 -0.248) 0.515 5.999 ( -2.683 0.000 1.675) 3.163 6.109 ( 0.130 0.000 -4.717) 4.718 ======================= Grid point 67 (24/63) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 7.036 0.000 0.597) 7.061 0.551 ( 6.039 0.000 6.580) 8.931 0.659 ( -4.523 0.000 2.373) 5.107 0.679 ( -6.370 0.000 -5.956) 8.721 0.932 ( 2.238 0.000 -2.049) 3.034 0.969 ( -1.233 0.000 -3.298) 3.521 1.027 ( 0.736 0.000 1.070) 1.299 1.038 ( 5.867 0.000 9.773) 11.399 1.065 ( 0.400 0.000 -3.980) 4.000 1.188 ( -5.377 0.000 -0.173) 5.380 1.287 ( 0.656 0.000 -3.069) 3.138 1.292 ( 0.113 0.000 -2.805) 2.808 1.458 ( -0.110 0.000 2.594) 2.597 1.462 ( -0.463 0.000 2.515) 2.557 1.463 ( 7.505 0.000 3.791) 8.408 1.539 ( -0.260 0.000 -5.943) 5.948 1.713 ( 4.241 0.000 -1.552) 4.516 1.798 ( 3.467 0.000 2.555) 4.306 1.819 ( 4.595 0.000 -3.146) 5.569 2.019 ( -5.463 0.000 -0.130) 5.465 2.048 ( -0.363 0.000 -2.117) 2.148 2.135 ( -8.104 0.000 6.323) 10.279 2.417 ( 7.286 0.000 -8.008) 10.826 2.488 ( -1.233 0.000 -3.978) 4.165 2.681 ( 2.750 0.000 0.486) 2.792 2.699 ( 0.882 0.000 -0.237) 0.913 2.704 ( 17.565 0.000 3.166) 17.848 2.817 ( 16.209 0.000 -0.121) 16.210 2.825 ( 0.522 0.000 -1.415) 1.508 2.871 ( -3.639 0.000 -3.296) 4.910 3.051 ( -12.769 0.000 6.321) 14.248 3.091 ( 1.560 0.000 4.785) 5.033 3.126 ( -1.840 0.000 4.350) 4.723 3.202 ( -19.188 0.000 -1.315) 19.232 3.537 ( 3.634 0.000 5.871) 6.904 3.618 ( 0.561 0.000 -3.345) 3.392 3.625 ( -0.064 0.000 -3.631) 3.631 3.636 ( -5.027 0.000 7.803) 9.282 3.766 ( 5.497 0.000 1.880) 5.810 3.838 ( -2.710 0.000 0.521) 2.759 3.853 ( 3.042 0.000 -6.402) 7.088 3.961 ( -3.042 0.000 -4.338) 5.298 4.022 ( -4.826 0.000 0.490) 4.851 4.060 ( -5.857 0.000 -0.166) 5.860 4.135 ( 1.188 0.000 2.513) 2.780 4.160 ( -1.136 0.000 2.183) 2.461 4.218 ( 1.030 0.000 -1.223) 1.599 4.237 ( -0.858 0.000 -1.089) 1.386 4.911 ( 1.058 0.000 0.647) 1.240 4.947 ( -1.977 0.000 -0.286) 1.997 5.042 ( -0.548 0.000 1.072) 1.204 5.050 ( -0.990 0.000 0.369) 1.056 5.305 ( 0.374 0.000 0.175) 0.413 5.329 ( -1.645 0.000 -0.959) 1.904 5.600 ( 7.574 0.000 0.882) 7.625 5.676 ( 0.552 0.000 -2.283) 2.349 5.750 ( 4.224 0.000 1.073) 4.358 5.802 ( 4.064 0.000 -1.854) 4.467 5.918 ( -2.841 0.000 2.973) 4.112 6.022 ( -7.366 0.000 -2.273) 7.708 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 9.023 7.087) 11.474 0.397 ( 0.000 8.918 12.220) 15.128 0.806 ( 0.000 18.635 12.243) 22.297 0.842 ( 0.000 2.059 -8.573) 8.816 0.862 ( 0.000 1.722 -9.864) 10.013 0.953 ( 0.000 9.348 -2.943) 9.800 1.099 ( 0.000 8.267 -0.843) 8.310 1.102 ( 0.000 -1.567 0.962) 1.839 1.191 ( 0.000 7.967 5.555) 9.713 1.212 ( 0.000 1.759 2.437) 3.006 1.310 ( 0.000 -0.887 8.083) 8.131 1.317 ( 0.000 6.589 3.156) 7.306 1.417 ( 0.000 3.642 -0.707) 3.710 1.453 ( 0.000 1.007 -0.511) 1.129 1.472 ( 0.000 1.814 -0.030) 1.814 1.514 ( 0.000 0.754 -2.761) 2.862 1.609 ( 0.000 4.580 -6.335) 7.817 1.739 ( 0.000 9.921 -8.333) 12.956 1.878 ( 0.000 6.755 1.421) 6.903 1.942 ( 0.000 5.133 -3.286) 6.095 2.084 ( 0.000 -0.995 -0.086) 0.999 2.097 ( 0.000 -0.498 -1.253) 1.348 2.301 ( 0.000 -3.086 1.795) 3.570 2.316 ( 0.000 -2.153 1.457) 2.600 2.428 ( 0.000 -2.126 2.528) 3.303 2.523 ( 0.000 -2.137 -2.481) 3.275 2.809 ( 0.000 12.643 1.356) 12.715 2.885 ( 0.000 5.345 0.138) 5.347 3.023 ( 0.000 3.205 -4.108) 5.210 3.073 ( 0.000 10.885 -3.281) 11.369 3.100 ( 0.000 8.090 -4.083) 9.062 3.163 ( 0.000 -1.156 2.704) 2.941 3.199 ( 0.000 4.017 6.357) 7.520 3.389 ( 0.000 1.201 0.923) 1.515 3.602 ( 0.000 -0.556 -6.902) 6.925 3.616 ( 0.000 0.681 -3.396) 3.464 3.708 ( 0.000 2.422 2.449) 3.444 3.776 ( 0.000 2.614 -0.855) 2.750 3.778 ( 0.000 -1.091 -0.122) 1.098 3.811 ( 0.000 0.259 -3.218) 3.228 3.906 ( 0.000 -11.521 3.234) 11.966 4.046 ( 0.000 -5.723 -5.214) 7.742 4.053 ( 0.000 -2.266 3.582) 4.239 4.174 ( 0.000 -1.981 -1.513) 2.493 4.200 ( 0.000 4.022 0.183) 4.027 4.253 ( 0.000 -0.237 -1.532) 1.551 4.319 ( 0.000 3.600 3.438) 4.978 4.547 ( 0.000 7.847 -11.364) 13.810 4.917 ( 0.000 -2.820 -0.047) 2.821 4.959 ( 0.000 -1.009 -1.948) 2.193 5.093 ( 0.000 -1.414 2.859) 3.189 5.139 ( 0.000 -1.453 2.940) 3.280 5.298 ( 0.000 -2.061 4.584) 5.026 5.370 ( 0.000 -1.229 -0.028) 1.229 5.371 ( 0.000 -0.656 0.141) 0.671 5.460 ( 0.000 -2.963 -3.997) 4.976 5.593 ( 0.000 -4.088 2.737) 4.920 5.629 ( 0.000 -5.609 1.979) 5.948 6.008 ( 0.000 -1.184 0.357) 1.237 6.020 ( 0.000 -1.285 -0.133) 1.292 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.20 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 6.595 8.565 1.523) 10.917 0.516 ( 8.122 5.323 10.403) 14.231 0.733 ( -4.244 0.243 -8.016) 9.073 0.882 ( -2.634 9.760 -2.759) 10.479 0.912 ( 6.173 14.571 8.336) 17.886 1.010 ( 1.817 -0.245 -4.532) 4.889 1.048 ( -1.074 1.628 0.026) 1.951 1.082 ( -1.391 4.524 -2.413) 5.312 1.143 ( -0.824 9.382 3.127) 9.924 1.256 ( -0.327 0.951 2.083) 2.313 1.274 ( -0.926 -1.510 4.786) 5.103 1.337 ( -1.903 7.116 -1.464) 7.510 1.431 ( 3.194 7.896 2.539) 8.888 1.466 ( 1.175 2.265 2.127) 3.322 1.479 ( 1.499 -0.041 1.021) 1.815 1.550 ( 5.139 4.122 -2.507) 7.049 1.658 ( 2.973 2.234 -5.919) 6.991 1.723 ( 1.572 9.051 -4.381) 10.178 1.879 ( 0.598 5.268 3.422) 6.310 2.045 ( -0.697 0.060 -1.034) 1.249 2.079 ( -1.952 -0.632 -0.376) 2.086 2.153 ( 11.679 1.233 -6.323) 13.338 2.271 ( -3.595 -0.708 3.759) 5.249 2.378 ( 5.396 -4.548 -1.070) 7.137 2.454 ( 4.052 -2.800 1.664) 5.199 2.516 ( 0.444 -2.353 -1.164) 2.662 2.810 ( -0.082 9.899 2.615) 10.239 2.883 ( -0.101 6.598 -0.180) 6.601 3.002 ( -0.908 6.761 -4.433) 8.135 3.067 ( -1.680 12.567 -9.040) 15.572 3.083 ( -0.205 2.435 5.374) 5.904 3.165 ( -0.310 1.149 2.823) 3.064 3.239 ( 2.541 6.858 5.268) 9.013 3.419 ( 2.482 -2.545 3.705) 5.135 3.557 ( -6.112 1.171 -5.826) 8.525 3.629 ( 0.556 0.024 -4.778) 4.811 3.686 ( -2.206 2.844 -0.913) 3.713 3.702 ( -3.157 0.774 -0.538) 3.295 3.800 ( 1.386 0.012 0.022) 1.386 3.823 ( 0.168 0.744 -1.057) 1.304 3.879 ( -2.917 -9.925 4.138) 11.141 3.998 ( -4.953 -0.584 2.352) 5.514 4.001 ( -5.662 -1.262 -2.408) 6.281 4.077 ( -7.925 -3.351 -1.094) 8.673 4.168 ( -0.898 3.350 0.157) 3.472 4.233 ( -0.124 1.326 -1.854) 2.283 4.313 ( -1.256 3.741 2.390) 4.613 4.403 ( -9.113 9.437 -0.928) 13.152 4.905 ( -1.021 -1.010 0.709) 1.601 4.937 ( 0.225 -2.086 0.122) 2.101 5.031 ( -2.538 -3.757 1.444) 4.758 5.092 ( -4.894 -1.630 0.285) 5.166 5.305 ( -0.191 -0.719 1.601) 1.766 5.352 ( -1.118 -0.616 -0.739) 1.475 5.424 ( 7.114 -0.379 1.218) 7.227 5.538 ( 6.798 -2.684 -4.108) 8.384 5.653 ( 3.383 -3.225 1.525) 4.917 5.690 ( 3.183 -5.292 0.939) 6.247 5.982 ( -2.844 -1.450 1.216) 3.416 6.045 ( 0.025 -4.123 -1.735) 4.473 ======================= Grid point 72 (27/63) ======================= q-point: ( 0.40 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 6.266 4.652 -3.532) 8.566 0.635 ( 1.463 4.086 -0.304) 4.351 0.683 ( 0.350 4.457 0.332) 4.483 0.771 ( -6.390 7.214 0.427) 9.647 0.982 ( 1.891 3.705 1.749) 4.512 1.018 ( -0.287 -0.262 -2.021) 2.058 1.040 ( 0.393 4.466 -1.584) 4.755 1.075 ( -1.568 2.557 -2.071) 3.645 1.153 ( 2.173 7.714 2.547) 8.409 1.205 ( -2.226 3.881 1.384) 4.683 1.306 ( 1.764 3.435 2.382) 4.537 1.327 ( -0.365 5.344 1.953) 5.702 1.456 ( 0.282 1.494 1.364) 2.043 1.462 ( -0.463 1.141 0.854) 1.498 1.584 ( 4.580 7.850 -1.275) 9.178 1.625 ( 0.624 6.255 -6.638) 9.142 1.740 ( 6.769 3.494 0.181) 7.619 1.830 ( 5.409 1.758 0.165) 5.690 1.864 ( -0.144 6.101 3.891) 7.238 2.006 ( -5.680 -0.304 -2.085) 6.058 2.039 ( 1.083 -0.118 1.915) 2.204 2.125 ( -7.415 -0.557 4.692) 8.792 2.341 ( 3.923 -2.954 -4.785) 6.857 2.406 ( -2.545 -4.719 -2.912) 6.102 2.638 ( 14.021 -1.473 0.599) 14.111 2.681 ( 10.690 -0.760 -0.330) 10.722 2.817 ( 1.658 4.395 4.717) 6.657 2.887 ( 0.774 4.432 -1.913) 4.889 2.983 ( -3.281 4.348 -0.537) 5.473 3.017 ( -3.238 8.466 -6.444) 11.122 3.077 ( 1.419 8.792 1.733) 9.073 3.163 ( 0.462 3.587 2.743) 4.539 3.217 ( -4.486 8.379 2.845) 9.921 3.293 ( -15.163 6.911 -1.248) 16.711 3.515 ( 5.286 -2.547 1.087) 5.967 3.598 ( -2.694 -1.087 -2.568) 3.877 3.670 ( 1.855 4.048 -0.773) 4.519 3.727 ( 1.653 -2.583 2.883) 4.209 3.778 ( -4.235 8.705 3.433) 10.271 3.806 ( -1.597 -5.282 2.004) 5.871 3.841 ( 1.471 0.007 -0.763) 1.657 3.881 ( -2.980 -4.356 -2.551) 5.862 3.922 ( -1.647 -3.899 -0.641) 4.280 3.959 ( -4.329 -5.493 -1.096) 7.079 4.185 ( 2.355 3.947 0.488) 4.622 4.247 ( -0.036 4.020 -1.558) 4.312 4.259 ( -2.684 3.596 0.598) 4.527 4.289 ( -2.626 3.870 -0.272) 4.684 4.904 ( 0.751 -1.085 0.879) 1.586 4.930 ( -1.253 -2.166 0.432) 2.540 5.002 ( -0.673 -4.008 0.123) 4.066 5.012 ( -1.960 -3.284 0.189) 3.829 5.300 ( 0.478 -0.377 0.230) 0.651 5.324 ( -1.570 -0.524 -0.814) 1.845 5.588 ( 6.639 -1.154 0.728) 6.778 5.648 ( 0.937 -2.604 -1.726) 3.261 5.729 ( 5.003 -2.010 1.000) 5.483 5.775 ( 5.834 -2.582 -1.503) 6.554 5.894 ( -4.302 -2.111 2.449) 5.382 5.975 ( -6.553 -3.977 -1.523) 7.815 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 15.126 -2.069) 15.267 0.639 ( 0.000 13.297 5.294) 14.312 0.868 ( 0.000 3.358 -11.945) 12.408 0.942 ( 0.000 6.258 -7.474) 9.747 1.090 ( 0.000 1.456 1.857) 2.359 1.140 ( 0.000 11.810 1.719) 11.935 1.181 ( 0.000 10.705 0.044) 10.705 1.222 ( 0.000 2.964 -2.123) 3.646 1.264 ( 0.000 3.322 1.577) 3.677 1.284 ( 0.000 2.606 2.342) 3.504 1.323 ( 0.000 2.989 2.083) 3.643 1.436 ( 0.000 -1.567 -1.753) 2.352 1.493 ( 0.000 5.063 3.815) 6.340 1.505 ( 0.000 3.078 4.725) 5.639 1.584 ( 0.000 8.794 9.329) 12.820 1.655 ( 0.000 16.423 -0.700) 16.438 1.757 ( 0.000 8.475 -4.876) 9.778 1.930 ( 0.000 6.851 -4.532) 8.214 1.994 ( 0.000 3.826 2.522) 4.582 2.029 ( 0.000 1.521 -1.260) 1.976 2.064 ( 0.000 -0.641 0.054) 0.644 2.081 ( 0.000 -1.228 -1.522) 1.955 2.227 ( 0.000 -2.783 -1.479) 3.151 2.270 ( 0.000 -1.963 -2.173) 2.929 2.432 ( 0.000 2.644 2.595) 3.704 2.462 ( 0.000 -3.728 0.924) 3.841 3.007 ( 0.000 6.068 -2.488) 6.559 3.035 ( 0.000 -0.062 -1.124) 1.126 3.068 ( 0.000 7.256 2.764) 7.764 3.105 ( 0.000 -0.978 2.967) 3.124 3.176 ( 0.000 3.303 -0.083) 3.304 3.254 ( 0.000 1.552 5.846) 6.048 3.325 ( 0.000 8.795 -4.562) 9.908 3.356 ( 0.000 -5.846 4.339) 7.280 3.559 ( 0.000 -1.620 -5.033) 5.288 3.596 ( 0.000 -1.275 -4.675) 4.846 3.627 ( 0.000 -3.951 2.946) 4.928 3.792 ( 0.000 1.530 2.289) 2.754 3.818 ( 0.000 1.141 -4.362) 4.508 3.838 ( 0.000 2.653 1.912) 3.270 3.881 ( 0.000 2.329 -0.385) 2.361 3.959 ( 0.000 -3.322 -2.236) 4.004 4.041 ( 0.000 1.354 1.251) 1.843 4.138 ( 0.000 -1.980 -3.320) 3.865 4.234 ( 0.000 -0.819 0.638) 1.038 4.278 ( 0.000 3.388 -1.557) 3.729 4.374 ( 0.000 3.559 4.081) 5.415 4.627 ( 0.000 0.591 -9.462) 9.481 4.836 ( 0.000 -4.288 -0.301) 4.298 4.888 ( 0.000 -5.819 -2.726) 6.426 5.032 ( 0.000 -4.870 4.115) 6.376 5.087 ( 0.000 -3.208 3.449) 4.710 5.278 ( 0.000 -0.212 2.436) 2.445 5.344 ( 0.000 -0.998 -0.294) 1.040 5.351 ( 0.000 -1.207 0.025) 1.207 5.383 ( 0.000 -4.468 -1.927) 4.865 5.510 ( 0.000 -3.321 1.651) 3.709 5.537 ( 0.000 -3.861 0.421) 3.884 5.979 ( 0.000 -1.564 0.293) 1.591 5.990 ( 0.000 -1.486 -0.169) 1.495 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.20 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 2.231 12.768 2.343) 13.171 0.689 ( 5.341 11.818 1.693) 13.079 0.819 ( -2.907 7.851 -7.438) 11.199 0.973 ( -0.618 0.334 -5.315) 5.361 1.032 ( -2.722 5.241 -2.224) 6.311 1.148 ( -3.512 3.931 -2.042) 5.653 1.196 ( 0.235 9.064 -0.802) 9.103 1.216 ( 0.651 10.905 -1.091) 10.979 1.238 ( -0.866 2.518 3.947) 4.762 1.284 ( 0.258 3.051 4.966) 5.835 1.358 ( 3.386 3.958 -1.739) 5.491 1.440 ( 0.687 -0.995 -1.295) 1.771 1.501 ( -0.169 3.566 4.391) 5.659 1.506 ( 0.781 6.384 5.126) 8.224 1.641 ( 5.843 6.842 5.960) 10.792 1.730 ( 5.954 15.150 -1.950) 16.395 1.757 ( 0.583 7.432 -4.882) 8.911 1.892 ( -1.475 6.206 -1.601) 6.577 1.988 ( -0.053 3.764 3.296) 5.003 2.045 ( -0.887 -0.278 0.257) 0.964 2.061 ( -1.465 -1.086 -0.360) 1.859 2.189 ( 5.410 2.269 -4.068) 7.138 2.274 ( 3.090 -1.121 -0.137) 3.290 2.291 ( 6.168 -2.230 -1.949) 6.842 2.423 ( 1.221 0.484 2.666) 2.972 2.473 ( 2.060 -1.886 0.153) 2.797 2.960 ( -3.292 4.569 1.437) 5.812 3.003 ( -1.973 -1.150 2.035) 3.059 3.069 ( -0.385 8.590 0.500) 8.613 3.162 ( 3.385 2.669 -0.638) 4.357 3.180 ( 1.028 1.611 1.389) 2.362 3.292 ( -2.877 4.872 -2.845) 6.333 3.318 ( 3.129 -4.285 -1.137) 5.427 3.379 ( 2.492 4.736 5.195) 7.458 3.532 ( -2.551 -5.684 -4.398) 7.626 3.554 ( -3.840 -1.586 -2.614) 4.908 3.645 ( 0.979 -3.313 1.100) 3.626 3.737 ( -5.061 2.225 1.859) 5.833 3.809 ( -2.061 -1.250 -2.065) 3.174 3.812 ( -3.042 1.767 -1.089) 3.683 3.843 ( 0.712 2.966 0.443) 3.082 3.925 ( -3.636 -3.754 1.015) 5.323 4.013 ( -3.138 1.486 0.102) 3.473 4.093 ( -4.637 0.260 -2.905) 5.478 4.220 ( 0.514 1.981 0.899) 2.235 4.281 ( 0.560 3.244 -1.878) 3.790 4.372 ( -0.456 3.966 3.282) 5.168 4.561 ( -6.429 5.142 -6.226) 10.322 4.827 ( -0.403 -5.472 0.601) 5.520 4.885 ( -0.020 -4.667 -2.104) 5.119 4.940 ( -5.486 -3.986 4.282) 8.020 5.026 ( -4.933 -4.683 0.958) 6.869 5.296 ( -0.203 -0.133 1.004) 1.033 5.335 ( -1.018 -1.006 -0.554) 1.535 5.416 ( 7.624 -0.390 0.631) 7.660 5.473 ( 7.611 -3.367 -2.130) 8.591 5.572 ( 3.795 -4.503 0.853) 5.951 5.581 ( 3.868 -4.838 1.105) 6.292 5.947 ( -3.232 -1.847 0.640) 3.777 5.977 ( -1.905 -2.610 -0.570) 3.281 ======================= Grid point 77 (30/63) ======================= q-point: ( 0.40 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 2.934 9.476 0.352) 9.926 0.770 ( -1.683 9.383 -3.065) 10.013 0.808 ( 4.568 7.853 2.209) 9.350 0.891 ( -4.301 5.309 -1.095) 6.919 1.027 ( 0.015 3.103 -5.723) 6.510 1.057 ( -3.015 3.491 -5.065) 6.851 1.190 ( -0.532 7.133 2.183) 7.478 1.198 ( -1.312 9.006 1.370) 9.204 1.246 ( 1.575 3.799 3.522) 5.414 1.282 ( -1.439 3.364 3.477) 5.048 1.426 ( 2.655 2.998 -2.730) 4.846 1.452 ( -0.064 0.694 -1.510) 1.663 1.505 ( 0.680 5.195 5.037) 7.268 1.517 ( -0.052 7.604 5.104) 9.158 1.754 ( 3.303 8.185 -1.828) 9.013 1.793 ( 0.594 8.548 -5.294) 10.072 1.836 ( 4.208 4.041 0.149) 5.836 1.890 ( 0.693 3.886 -0.460) 3.974 1.988 ( 1.798 5.376 1.484) 5.860 2.023 ( -1.222 0.015 -1.759) 2.142 2.039 ( 0.950 1.408 1.459) 2.239 2.145 ( -6.126 3.550 -0.695) 7.115 2.333 ( 0.144 2.195 0.691) 2.306 2.343 ( -0.152 -1.218 0.852) 1.494 2.631 ( 15.241 -0.177 1.030) 15.277 2.659 ( 15.183 -0.814 0.440) 15.212 2.875 ( -6.442 1.727 4.464) 8.026 2.925 ( -7.838 0.397 3.363) 8.538 3.072 ( 1.923 5.405 -1.481) 5.925 3.167 ( -5.791 3.438 -3.665) 7.667 3.213 ( 3.185 3.718 -1.379) 5.087 3.254 ( 1.388 5.916 -2.607) 6.613 3.316 ( -2.739 -0.441 2.250) 3.572 3.374 ( -7.099 -1.790 0.444) 7.334 3.443 ( -0.881 -1.635 -2.455) 3.079 3.477 ( -2.657 -8.420 -3.705) 9.575 3.671 ( 1.445 -2.792 0.545) 3.191 3.712 ( -1.837 -1.003 -0.692) 2.205 3.742 ( 4.758 1.579 1.345) 5.190 3.826 ( 1.937 -0.553 1.367) 2.435 3.852 ( -2.774 -1.237 3.289) 4.477 3.869 ( 0.786 2.314 -2.121) 3.236 3.941 ( -3.374 2.888 -0.148) 4.444 3.955 ( -7.660 3.886 -0.317) 8.595 4.257 ( 2.403 2.208 0.536) 3.307 4.292 ( -0.364 1.471 -0.414) 1.571 4.365 ( 0.809 7.663 0.271) 7.710 4.428 ( -5.238 8.847 -1.967) 10.468 4.833 ( 0.922 -6.022 1.148) 6.199 4.863 ( -2.170 -4.697 2.284) 5.655 4.893 ( 0.730 -5.387 -1.555) 5.655 4.933 ( -3.434 -4.478 -0.548) 5.670 5.293 ( 0.338 -0.291 0.385) 0.589 5.310 ( -1.246 -0.718 -0.309) 1.471 5.557 ( 4.025 -1.873 0.282) 4.448 5.584 ( 1.276 -3.401 -0.888) 3.740 5.674 ( 7.334 -3.123 0.817) 8.013 5.707 ( 8.688 -3.718 -0.753) 9.480 5.846 ( -6.356 -2.438 1.285) 6.928 5.892 ( -6.576 -3.726 -0.759) 7.597 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.000 11.600 0.278) 11.603 0.904 ( 0.000 11.573 -1.427) 11.660 1.001 ( 0.000 8.920 -3.848) 9.714 1.092 ( 0.000 7.496 -3.226) 8.161 1.154 ( 0.000 4.476 0.344) 4.489 1.235 ( 0.000 1.388 2.735) 3.068 1.281 ( 0.000 0.622 -6.389) 6.419 1.309 ( 0.000 0.406 1.327) 1.387 1.330 ( 0.000 4.651 -1.184) 4.799 1.361 ( 0.000 3.237 -0.633) 3.298 1.401 ( 0.000 1.376 3.258) 3.536 1.462 ( 0.000 8.970 -0.681) 8.996 1.542 ( 0.000 -0.713 4.828) 4.880 1.561 ( 0.000 2.894 2.514) 3.833 1.777 ( 0.000 5.209 6.373) 8.231 1.887 ( 0.000 -1.359 -3.120) 3.403 1.915 ( 0.000 6.897 0.211) 6.900 1.974 ( 0.000 -1.429 -4.271) 4.504 2.024 ( 0.000 -1.550 0.353) 1.590 2.036 ( 0.000 2.083 3.026) 3.674 2.047 ( 0.000 0.029 -1.088) 1.088 2.059 ( 0.000 2.541 0.648) 2.622 2.236 ( 0.000 3.291 -1.655) 3.683 2.256 ( 0.000 0.643 -1.948) 2.051 2.388 ( 0.000 -2.549 2.603) 3.643 2.508 ( 0.000 3.630 -1.432) 3.903 2.963 ( 0.000 -5.859 1.027) 5.948 3.043 ( 0.000 -4.383 -0.462) 4.408 3.079 ( 0.000 -3.836 -0.356) 3.853 3.110 ( 0.000 3.922 -2.458) 4.628 3.219 ( 0.000 3.230 -2.057) 3.830 3.308 ( 0.000 4.080 1.658) 4.404 3.382 ( 0.000 6.052 9.725) 11.454 3.399 ( 0.000 -1.269 -3.104) 3.354 3.562 ( 0.000 1.039 -2.464) 2.674 3.578 ( 0.000 -2.013 8.547) 8.781 3.647 ( 0.000 5.966 4.331) 7.372 3.804 ( 0.000 0.136 -7.153) 7.154 3.849 ( 0.000 0.797 0.988) 1.269 3.877 ( 0.000 0.987 -0.693) 1.206 3.886 ( 0.000 -0.615 -0.311) 0.689 3.941 ( 0.000 2.439 -0.578) 2.506 4.058 ( 0.000 -5.851 -5.337) 7.919 4.079 ( 0.000 2.136 -4.570) 5.045 4.260 ( 0.000 3.033 3.498) 4.629 4.351 ( 0.000 4.162 -0.971) 4.273 4.469 ( 0.000 4.347 2.006) 4.787 4.567 ( 0.000 -5.823 -1.987) 6.153 4.755 ( 0.000 -6.303 -1.969) 6.603 4.785 ( 0.000 -0.785 -4.403) 4.473 4.909 ( 0.000 -6.441 5.088) 8.208 5.019 ( 0.000 -3.470 0.717) 3.543 5.269 ( 0.000 -1.211 0.669) 1.383 5.285 ( 0.000 -4.818 -0.140) 4.820 5.326 ( 0.000 -1.031 -0.006) 1.031 5.337 ( 0.000 0.221 -0.525) 0.569 5.465 ( 0.000 -1.495 0.724) 1.661 5.470 ( 0.000 -2.568 0.587) 2.635 5.949 ( 0.000 -1.272 0.339) 1.317 5.963 ( 0.000 -1.165 -0.229) 1.187 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.704 11.582 1.682) 11.725 0.927 ( 1.933 10.075 -0.007) 10.258 1.006 ( 0.361 9.036 -3.778) 9.801 1.039 ( -3.876 6.170 -2.700) 7.771 1.145 ( -0.504 5.963 -2.291) 6.408 1.213 ( -2.826 3.583 -2.675) 5.290 1.277 ( -0.006 1.464 2.210) 2.651 1.316 ( 0.518 1.616 -1.519) 2.278 1.344 ( 0.817 0.476 2.327) 2.512 1.380 ( 0.557 5.122 0.553) 5.182 1.407 ( 1.044 0.001 1.251) 1.629 1.460 ( 0.138 7.406 -2.042) 7.684 1.567 ( 1.093 3.340 1.974) 4.031 1.589 ( 3.651 0.798 3.070) 4.837 1.760 ( 0.414 1.913 3.709) 4.194 1.894 ( -1.302 2.754 -2.359) 3.853 1.906 ( -0.796 -3.070 -0.676) 3.242 1.955 ( 0.636 3.185 -0.117) 3.250 2.014 ( -0.410 0.504 -0.320) 0.724 2.041 ( 0.286 0.156 0.480) 0.580 2.147 ( 4.879 10.660 2.718) 12.035 2.219 ( 7.333 -4.678 -1.420) 8.813 2.247 ( 1.877 2.278 -0.997) 3.115 2.255 ( 7.646 0.685 -1.161) 7.764 2.443 ( 5.720 -0.230 0.662) 5.763 2.487 ( -1.540 3.797 0.018) 4.098 2.946 ( -0.984 -2.847 2.321) 3.803 3.020 ( -2.216 -0.897 -1.367) 2.754 3.117 ( 2.363 -2.936 0.573) 3.812 3.137 ( 2.568 -3.821 -0.547) 4.636 3.236 ( 0.309 2.769 -0.688) 2.870 3.258 ( -2.037 5.332 2.895) 6.400 3.359 ( -0.860 1.283 -5.253) 5.475 3.459 ( -0.592 0.306 2.791) 2.869 3.507 ( -3.963 1.735 -1.584) 4.607 3.549 ( -3.473 0.286 6.888) 7.720 3.627 ( -1.859 2.859 3.306) 4.750 3.712 ( -6.846 -3.274 0.138) 7.590 3.800 ( -3.528 0.070 -1.163) 3.715 3.864 ( -0.963 3.055 -1.997) 3.775 3.886 ( -0.179 0.913 -0.152) 0.943 3.931 ( 0.117 3.997 -1.711) 4.350 4.028 ( -2.755 -4.162 -4.448) 6.686 4.054 ( -2.334 1.012 -4.104) 4.829 4.272 ( 1.221 3.041 3.217) 4.592 4.350 ( -0.299 3.776 -0.140) 3.791 4.480 ( 1.222 4.869 1.770) 5.323 4.573 ( 0.277 -4.085 -1.932) 4.528 4.732 ( -1.614 -4.307 -1.122) 4.734 4.781 ( -0.505 -3.003 -3.722) 4.809 4.855 ( -4.341 -5.029 4.082) 7.797 4.936 ( -5.989 -3.446 0.993) 6.981 5.296 ( -0.114 -0.165 0.523) 0.560 5.315 ( -0.669 -0.949 -0.213) 1.181 5.402 ( 8.295 -1.376 -0.122) 8.409 5.410 ( 9.386 -2.517 -0.386) 9.726 5.489 ( 2.060 -3.226 0.543) 3.866 5.500 ( 2.327 -3.169 0.375) 3.949 5.912 ( -3.642 -1.486 0.470) 3.962 5.935 ( -3.061 -1.674 -0.435) 3.516 ======================= Grid point 82 (33/63) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.158 8.536 1.357) 8.644 0.932 ( -2.202 5.756 1.262) 6.291 0.999 ( 1.749 9.583 -1.595) 9.871 1.029 ( 0.057 8.576 -3.094) 9.117 1.134 ( -0.093 6.681 -4.543) 8.080 1.157 ( -1.984 6.230 -4.395) 7.878 1.283 ( 0.545 3.022 3.495) 4.653 1.303 ( -1.283 1.748 4.132) 4.667 1.357 ( 0.106 1.930 3.153) 3.699 1.364 ( -0.971 4.732 4.394) 6.530 1.443 ( 1.945 1.266 -3.421) 4.134 1.467 ( -0.137 2.808 -2.116) 3.518 1.606 ( 2.416 3.835 0.797) 4.603 1.636 ( 0.180 3.649 0.697) 3.719 1.800 ( 2.615 -3.265 0.735) 4.247 1.854 ( -2.903 -3.515 0.479) 4.584 1.903 ( 2.189 0.916 -3.327) 4.087 1.959 ( -1.586 0.776 -2.700) 3.226 2.014 ( 0.697 1.732 -0.388) 1.907 2.037 ( -0.951 2.792 -0.365) 2.972 2.183 ( 1.471 7.075 0.640) 7.254 2.215 ( -1.193 1.861 -0.401) 2.247 2.349 ( 4.345 2.038 3.879) 6.171 2.419 ( -2.715 4.547 1.491) 5.501 2.619 ( 18.409 0.774 1.338) 18.474 2.678 ( 16.363 1.720 -0.450) 16.459 2.895 ( -6.836 0.248 3.516) 7.691 2.956 ( -6.042 3.325 2.232) 7.249 3.111 ( -1.615 -5.664 0.090) 5.890 3.141 ( -4.091 -1.891 -2.635) 5.220 3.233 ( 0.838 -1.324 1.920) 2.478 3.284 ( -1.624 0.703 -1.195) 2.135 3.304 ( -5.012 -1.251 -0.678) 5.210 3.339 ( -1.231 2.241 -5.437) 6.008 3.415 ( -3.546 -1.954 -0.894) 4.146 3.419 ( -4.241 0.878 -1.337) 4.532 3.625 ( 1.932 -1.532 5.042) 5.612 3.689 ( -3.772 -0.680 2.493) 4.572 3.762 ( 5.394 0.529 2.446) 5.947 3.857 ( -1.685 2.254 -0.879) 2.948 3.875 ( 0.600 3.521 -1.507) 3.877 3.927 ( -3.062 0.941 -1.129) 3.397 3.970 ( -0.364 0.807 -4.705) 4.788 4.002 ( -2.340 2.589 -3.705) 5.090 4.303 ( 1.626 2.613 2.681) 4.081 4.334 ( -1.287 2.817 1.571) 3.473 4.518 ( 2.288 5.370 0.463) 5.856 4.562 ( -1.633 1.873 -1.387) 2.846 4.713 ( 0.297 -4.322 0.615) 4.376 4.748 ( -2.806 -3.927 0.776) 4.888 4.800 ( 0.219 -4.616 -0.217) 4.627 4.838 ( -3.345 -4.434 -0.008) 5.554 5.290 ( 0.010 -0.009 0.404) 0.404 5.299 ( -0.775 -0.433 0.122) 0.896 5.509 ( 1.267 -2.985 -0.029) 3.243 5.517 ( 0.773 -3.131 -0.421) 3.252 5.616 ( 9.887 -2.286 0.539) 10.162 5.639 ( 10.494 -2.834 -0.546) 10.883 5.800 ( -7.345 -1.921 0.628) 7.618 5.829 ( -7.377 -2.477 -0.596) 7.804 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.000 9.491 -0.381) 9.499 1.117 ( 0.000 9.511 -0.224) 9.513 1.152 ( 0.000 2.905 1.022) 3.080 1.197 ( 0.000 -0.779 -0.615) 0.993 1.225 ( 0.000 0.816 -0.417) 0.917 1.240 ( 0.000 3.864 0.303) 3.876 1.291 ( 0.000 -3.572 -0.502) 3.607 1.297 ( 0.000 0.211 -1.370) 1.386 1.341 ( 0.000 1.675 1.201) 2.061 1.435 ( 0.000 4.194 -3.488) 5.455 1.468 ( 0.000 -3.877 4.535) 5.966 1.489 ( 0.000 3.202 3.934) 5.072 1.624 ( 0.000 1.736 -0.807) 1.915 1.633 ( 0.000 6.720 0.004) 6.720 1.750 ( 0.000 -6.612 -4.666) 8.093 1.765 ( 0.000 -3.941 1.941) 4.393 1.880 ( 0.000 -6.786 -7.483) 10.102 1.902 ( 0.000 -4.341 -1.560) 4.613 2.001 ( 0.000 -2.911 1.342) 3.206 2.023 ( 0.000 0.949 1.714) 1.959 2.107 ( 0.000 1.578 1.244) 2.010 2.129 ( 0.000 -0.201 1.728) 1.739 2.276 ( 0.000 0.853 4.910) 4.984 2.353 ( 0.000 7.060 0.839) 7.110 2.415 ( 0.000 5.538 0.147) 5.540 2.541 ( 0.000 -0.421 -5.240) 5.257 2.852 ( 0.000 -3.037 1.148) 3.247 2.956 ( 0.000 -3.804 -2.667) 4.646 3.087 ( 0.000 3.539 3.692) 5.114 3.181 ( 0.000 3.416 -1.192) 3.618 3.293 ( 0.000 3.378 -1.740) 3.800 3.345 ( 0.000 -1.814 5.164) 5.474 3.408 ( 0.000 4.457 -6.136) 7.584 3.435 ( 0.000 -1.191 6.229) 6.342 3.524 ( 0.000 -1.962 5.082) 5.447 3.622 ( 0.000 4.104 2.240) 4.676 3.727 ( 0.000 0.206 1.169) 1.187 3.842 ( 0.000 1.257 -0.399) 1.319 3.878 ( 0.000 4.619 -1.472) 4.848 3.891 ( 0.000 1.884 -1.035) 2.149 3.902 ( 0.000 -6.614 -2.245) 6.985 3.902 ( 0.000 1.709 -0.543) 1.794 4.045 ( 0.000 5.455 -5.433) 7.699 4.133 ( 0.000 2.849 -4.475) 5.305 4.320 ( 0.000 1.994 4.759) 5.160 4.431 ( 0.000 3.037 -1.387) 3.339 4.441 ( 0.000 -5.527 1.399) 5.701 4.495 ( 0.000 -1.998 -1.377) 2.427 4.671 ( 0.000 -1.692 0.553) 1.781 4.775 ( 0.000 -0.655 -4.646) 4.692 4.799 ( 0.000 -4.061 5.136) 6.548 4.943 ( 0.000 -4.186 -0.986) 4.301 5.198 ( 0.000 -3.591 0.529) 3.630 5.222 ( 0.000 -3.030 -0.327) 3.048 5.313 ( 0.000 -0.390 0.850) 0.935 5.351 ( 0.000 1.046 -0.816) 1.327 5.432 ( 0.000 -1.972 0.473) 2.028 5.435 ( 0.000 -0.959 0.312) 1.009 5.929 ( 0.000 -0.650 0.374) 0.750 5.944 ( 0.000 -0.717 -0.233) 0.754 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -3.274 4.839 0.131) 5.844 1.106 ( -2.764 5.030 -0.390) 5.752 1.159 ( 0.987 5.733 0.336) 5.827 1.169 ( -0.191 5.217 -0.169) 5.223 1.245 ( 1.591 2.611 -0.027) 3.058 1.266 ( 1.239 -1.116 -0.770) 1.836 1.277 ( -1.393 1.291 -0.175) 1.908 1.326 ( 2.679 0.626 -1.048) 2.944 1.344 ( 0.511 0.333 0.296) 0.678 1.426 ( -0.129 1.744 -1.319) 2.190 1.441 ( -1.421 1.824 1.908) 2.999 1.563 ( 4.627 -1.800 3.377) 6.004 1.576 ( -2.026 0.635 -0.844) 2.284 1.663 ( 1.550 5.687 0.540) 5.919 1.724 ( -0.732 -1.269 -0.313) 1.498 1.793 ( -0.083 -5.796 -0.364) 5.808 1.843 ( -0.738 -5.064 -5.060) 7.197 1.944 ( 0.148 -3.521 -5.177) 6.262 2.039 ( 0.777 -0.953 2.199) 2.519 2.068 ( 0.209 1.505 2.051) 2.553 2.105 ( 8.046 -2.616 2.518) 8.827 2.224 ( 4.855 -3.627 0.080) 6.061 2.290 ( 2.217 1.405 4.923) 5.579 2.378 ( 5.061 7.750 -0.573) 9.274 2.486 ( 6.611 4.774 -0.218) 8.157 2.537 ( -0.218 1.030 -2.661) 2.861 2.882 ( 2.387 -2.446 1.019) 3.567 2.961 ( 0.805 -3.059 -2.730) 4.178 3.108 ( 1.269 2.369 3.029) 4.049 3.150 ( -2.553 3.230 1.207) 4.291 3.286 ( -2.559 1.233 3.351) 4.393 3.307 ( -0.021 0.639 -0.887) 1.093 3.390 ( -1.846 1.984 -4.219) 5.014 3.465 ( -3.482 0.702 -1.469) 3.844 3.513 ( 2.497 -1.817 4.674) 5.602 3.587 ( -3.494 4.372 3.499) 6.600 3.669 ( -11.722 0.940 -0.192) 11.761 3.723 ( -2.242 3.481 4.588) 6.180 3.782 ( -5.824 -1.182 -2.269) 6.361 3.880 ( -1.391 -4.943 -0.797) 5.196 3.926 ( 1.621 0.165 -1.946) 2.539 3.948 ( 1.349 4.325 -1.645) 4.820 4.039 ( -0.339 5.572 -5.670) 7.957 4.102 ( -2.404 2.751 -4.804) 6.035 4.331 ( 0.993 2.129 4.719) 5.271 4.413 ( -1.042 0.959 1.174) 1.840 4.470 ( 1.867 -3.476 0.083) 3.946 4.509 ( 1.222 -2.070 -1.249) 2.709 4.671 ( 0.051 -0.872 0.584) 1.051 4.733 ( -2.260 -3.087 0.822) 3.913 4.777 ( -2.110 -2.022 0.291) 2.937 4.875 ( -5.210 -3.040 -1.087) 6.129 5.277 ( 3.437 -1.607 0.640) 3.848 5.295 ( 0.582 -0.987 -0.287) 1.181 5.354 ( 7.484 -2.900 0.603) 8.048 5.383 ( 6.362 -0.050 -0.603) 6.390 5.444 ( 0.968 -2.591 0.304) 2.782 5.452 ( 1.903 -0.794 -0.089) 2.064 5.889 ( -3.949 -0.791 0.386) 4.046 5.907 ( -3.765 -1.082 -0.342) 3.932 ======================= Grid point 87 (36/63) ======================= q-point: ( 0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -1.569 3.075 -0.597) 3.504 1.036 ( -2.836 3.092 -0.932) 4.298 1.165 ( 1.023 6.116 0.841) 6.258 1.193 ( -0.711 6.173 0.432) 6.229 1.242 ( 0.699 2.005 -1.367) 2.525 1.263 ( -0.388 2.625 -0.299) 2.671 1.307 ( 1.847 -0.249 2.885) 3.435 1.343 ( -1.214 1.706 0.135) 2.098 1.368 ( 1.754 1.747 -0.324) 2.496 1.403 ( -1.775 1.890 2.933) 3.915 1.461 ( 2.775 -0.134 -4.455) 5.250 1.520 ( -2.782 -0.458 -3.019) 4.131 1.665 ( 3.409 -3.432 2.219) 5.322 1.702 ( 2.414 2.162 1.047) 3.406 1.707 ( -0.943 1.885 0.458) 2.157 1.761 ( -2.535 -2.969 0.625) 3.954 1.858 ( 2.154 -4.035 -5.901) 7.466 1.916 ( -2.791 -3.750 -5.762) 7.420 2.051 ( 1.174 0.419 2.345) 2.656 2.072 ( -0.385 0.481 1.981) 2.074 2.226 ( 2.729 0.438 4.167) 5.000 2.253 ( -0.512 0.743 3.471) 3.586 2.383 ( 5.810 0.150 3.084) 6.579 2.470 ( -2.178 0.218 -1.015) 2.412 2.675 ( 14.982 3.319 -0.539) 15.355 2.704 ( 16.057 0.529 -0.637) 16.078 2.885 ( -4.269 -1.315 2.037) 4.909 2.980 ( -2.146 -3.421 -2.875) 4.957 3.068 ( -3.118 1.313 -0.433) 3.411 3.105 ( -5.222 4.526 0.131) 6.912 3.238 ( -1.506 0.804 4.549) 4.858 3.290 ( -5.109 -0.189 1.612) 5.361 3.335 ( -1.447 3.073 -1.644) 3.774 3.362 ( -3.014 1.405 -3.234) 4.638 3.421 ( -3.572 3.444 -2.520) 5.565 3.463 ( -5.775 2.717 -1.334) 6.520 3.605 ( 3.112 -0.580 3.445) 4.678 3.678 ( -4.035 -1.540 1.715) 4.647 3.758 ( 3.710 -0.278 4.358) 5.730 3.835 ( -3.259 -3.403 0.895) 4.796 3.951 ( 0.724 2.223 -2.353) 3.317 3.958 ( -0.014 2.983 -2.392) 3.823 4.038 ( 0.365 4.886 -5.816) 7.604 4.058 ( -1.682 3.392 -5.587) 6.749 4.357 ( 1.458 2.192 4.116) 4.886 4.387 ( -1.492 1.715 2.870) 3.661 4.507 ( 1.614 -3.865 0.230) 4.195 4.527 ( -0.029 -3.127 -0.564) 3.178 4.683 ( 1.521 0.299 0.824) 1.755 4.710 ( -0.303 -3.477 1.527) 3.810 4.737 ( -1.240 -0.723 -0.906) 1.698 4.771 ( -4.285 -1.634 -0.486) 4.612 5.291 ( -0.119 0.146 0.152) 0.242 5.293 ( -0.228 -0.060 0.155) 0.282 5.442 ( 1.156 -3.469 -0.013) 3.656 5.451 ( 0.104 -3.419 -0.258) 3.430 5.585 ( 9.960 -0.941 0.102) 10.005 5.594 ( 10.843 -1.627 -0.301) 10.968 5.770 ( -7.735 -1.059 0.325) 7.814 5.788 ( -7.916 -1.610 -0.424) 8.089 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 0.000 -5.961 -1.072) 6.056 1.095 ( 0.000 -6.201 -0.187) 6.204 1.138 ( 0.000 -5.774 2.082) 6.138 1.173 ( 0.000 -8.454 1.181) 8.536 1.286 ( 0.000 2.532 0.332) 2.554 1.288 ( 0.000 3.179 -0.053) 3.180 1.297 ( 0.000 6.145 0.525) 6.167 1.350 ( 0.000 6.483 0.116) 6.484 1.402 ( 0.000 2.112 -2.451) 3.235 1.420 ( 0.000 0.920 -1.797) 2.019 1.526 ( 0.000 -3.706 -3.846) 5.341 1.532 ( 0.000 1.438 -3.957) 4.210 1.539 ( 0.000 0.261 -1.073) 1.104 1.680 ( 0.000 -3.193 -5.064) 5.987 1.698 ( 0.000 -0.563 3.008) 3.060 1.772 ( 0.000 2.495 0.235) 2.506 1.806 ( 0.000 1.236 -0.482) 1.327 1.844 ( 0.000 0.695 1.191) 1.380 1.930 ( 0.000 -3.850 0.698) 3.913 2.026 ( 0.000 -1.151 -2.380) 2.644 2.084 ( 0.000 -2.519 4.474) 5.134 2.099 ( 0.000 -1.885 5.481) 5.796 2.301 ( 0.000 2.141 7.894) 8.179 2.426 ( 0.000 -1.377 -3.397) 3.665 2.542 ( 0.000 5.366 -1.237) 5.507 2.560 ( 0.000 3.694 1.900) 4.154 2.836 ( 0.000 0.515 -0.959) 1.089 2.892 ( 0.000 -2.515 -3.119) 4.007 3.185 ( 0.000 5.979 4.243) 7.331 3.252 ( 0.000 3.302 0.471) 3.335 3.326 ( 0.000 0.075 3.829) 3.830 3.344 ( 0.000 1.721 -0.665) 1.845 3.380 ( 0.000 -2.683 3.559) 4.457 3.508 ( 0.000 5.202 -6.718) 8.497 3.529 ( 0.000 1.994 -1.836) 2.711 3.637 ( 0.000 -9.427 -2.566) 9.770 3.672 ( 0.000 -0.014 -1.375) 1.375 3.720 ( 0.000 -6.679 -5.552) 8.686 3.917 ( 0.000 3.559 1.274) 3.780 3.944 ( 0.000 2.318 -0.151) 2.323 3.977 ( 0.000 6.144 3.628) 7.135 4.017 ( 0.000 6.838 4.662) 8.276 4.150 ( 0.000 3.294 -1.783) 3.746 4.169 ( 0.000 0.044 -1.086) 1.087 4.303 ( 0.000 -2.095 2.289) 3.103 4.396 ( 0.000 0.640 2.026) 2.125 4.419 ( 0.000 -3.661 -1.982) 4.163 4.467 ( 0.000 -0.835 -1.305) 1.549 4.665 ( 0.000 1.196 1.537) 1.947 4.749 ( 0.000 -1.017 1.735) 2.011 4.755 ( 0.000 -1.208 -3.483) 3.687 4.846 ( 0.000 -5.214 -1.088) 5.326 5.145 ( 0.000 -1.598 0.563) 1.695 5.164 ( 0.000 -2.391 -0.190) 2.399 5.312 ( 0.000 0.431 1.327) 1.396 5.374 ( 0.000 0.337 -1.104) 1.154 5.386 ( 0.000 -1.606 0.724) 1.761 5.421 ( 0.000 -0.681 -0.603) 0.909 5.922 ( 0.000 -0.053 0.278) 0.283 5.933 ( 0.000 -0.435 -0.144) 0.459 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.20 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -2.134 -5.361 0.019) 5.770 1.080 ( -1.978 -3.864 -1.261) 4.520 1.143 ( 0.234 -6.298 1.286) 6.432 1.164 ( -0.871 -8.452 1.049) 8.561 1.280 ( 0.306 4.905 1.129) 5.042 1.316 ( 1.364 4.246 1.124) 4.599 1.322 ( 1.505 2.004 -0.755) 2.617 1.360 ( 0.693 4.801 0.211) 4.856 1.398 ( -0.674 2.457 -2.992) 3.930 1.431 ( 1.970 0.540 -0.956) 2.255 1.497 ( -2.096 -1.154 -3.622) 4.341 1.524 ( -0.621 -0.505 -0.829) 1.152 1.559 ( 1.219 1.059 -1.572) 2.254 1.682 ( -0.586 -1.655 -1.202) 2.128 1.702 ( 0.332 -4.031 -1.373) 4.271 1.784 ( 0.752 0.764 -0.206) 1.091 1.810 ( 1.533 4.940 0.930) 5.256 1.881 ( 0.834 -0.609 -3.710) 3.851 1.982 ( 3.994 -3.657 2.503) 5.966 2.058 ( 1.314 -2.417 0.144) 2.755 2.101 ( 4.740 -0.855 4.766) 6.776 2.138 ( 4.980 -2.482 2.694) 6.182 2.317 ( 1.460 2.118 7.163) 7.610 2.440 ( 1.109 -1.411 -3.174) 3.647 2.584 ( 2.711 4.003 2.458) 5.424 2.588 ( 4.308 4.076 -0.941) 6.004 2.862 ( 1.965 -0.110 -1.029) 2.221 2.903 ( 0.851 -2.484 -3.075) 4.043 3.189 ( -0.222 4.755 4.227) 6.366 3.226 ( -2.050 4.205 1.503) 4.914 3.309 ( -0.640 1.652 2.624) 3.166 3.334 ( -1.169 1.925 -1.371) 2.637 3.402 ( 0.134 -1.569 1.493) 2.170 3.465 ( -3.529 -0.804 -4.255) 5.586 3.518 ( -0.180 2.908 -5.369) 6.109 3.621 ( -0.492 -1.629 2.034) 2.652 3.682 ( -1.886 -4.035 -4.953) 6.661 3.715 ( -0.882 -2.799 -1.941) 3.519 3.781 ( -10.671 2.243 1.745) 11.043 3.837 ( -6.922 2.249 1.868) 7.514 3.982 ( 0.707 4.785 2.658) 5.519 4.031 ( -0.543 4.132 1.802) 4.540 4.139 ( -1.098 1.623 -1.266) 2.333 4.146 ( -1.290 1.839 -2.163) 3.119 4.330 ( 2.204 -1.049 2.234) 3.309 4.399 ( 0.300 0.720 1.768) 1.932 4.442 ( 1.684 -2.829 -2.019) 3.862 4.468 ( 0.108 -0.926 -1.025) 1.386 4.667 ( 0.317 0.607 1.594) 1.735 4.695 ( -2.688 -0.415 0.818) 2.840 4.740 ( -2.071 -1.827 -0.818) 2.880 4.802 ( -3.062 -4.186 -1.484) 5.394 5.247 ( 6.391 -1.069 0.333) 6.488 5.267 ( 5.858 -1.764 -0.764) 6.166 5.318 ( 1.762 -0.297 1.656) 2.436 5.377 ( 0.427 -1.911 -0.653) 2.064 5.407 ( 3.561 0.161 0.360) 3.583 5.440 ( 2.496 -0.631 -0.671) 2.660 5.880 ( -4.193 -0.175 0.252) 4.204 5.890 ( -4.222 -0.620 -0.175) 4.271 ======================= Grid point 92 (39/63) ======================= q-point: ( 0.40 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.819 -2.822 -0.157) 2.943 1.035 ( -1.841 -1.740 -0.678) 2.622 1.146 ( 0.050 -6.620 0.772) 6.665 1.149 ( -0.394 -7.962 0.771) 8.009 1.299 ( 1.421 3.879 1.827) 4.517 1.326 ( -0.765 3.498 1.687) 3.958 1.346 ( 1.095 3.888 0.469) 4.066 1.371 ( -0.856 2.268 -0.597) 2.497 1.386 ( 1.697 0.169 -2.955) 3.412 1.441 ( -2.684 -1.530 -4.156) 5.178 1.480 ( 1.378 1.699 -0.808) 2.332 1.505 ( -1.152 -0.122 -1.371) 1.795 1.596 ( 2.325 -0.553 0.890) 2.550 1.645 ( -2.409 -1.776 2.090) 3.650 1.730 ( 2.087 -4.111 -3.947) 6.069 1.774 ( -1.795 -2.611 -1.827) 3.657 1.852 ( 1.974 5.305 -0.718) 5.706 1.879 ( -0.700 2.785 -2.571) 3.855 2.028 ( 1.571 -2.462 3.208) 4.338 2.054 ( -0.861 -2.662 2.403) 3.688 2.257 ( 4.326 0.595 3.710) 5.731 2.262 ( 5.039 2.748 2.454) 6.242 2.364 ( 4.213 -1.220 4.428) 6.233 2.443 ( -1.744 -2.413 -1.020) 3.147 2.712 ( 10.292 0.848 0.739) 10.353 2.717 ( 8.248 1.043 -0.667) 8.341 2.860 ( -3.215 -1.042 -0.033) 3.380 2.898 ( -3.772 -3.362 -2.329) 5.564 3.156 ( -0.512 5.093 1.408) 5.309 3.209 ( -1.322 4.430 1.035) 4.738 3.272 ( -3.842 1.327 -3.665) 5.473 3.293 ( -1.947 2.286 1.913) 3.561 3.402 ( -0.554 0.308 -1.008) 1.190 3.404 ( 0.440 3.735 -4.174) 5.618 3.476 ( -3.955 -0.657 -0.604) 4.054 3.527 ( -8.806 5.314 2.001) 10.478 3.618 ( 0.438 1.175 0.503) 1.351 3.634 ( -1.297 -0.756 -1.826) 2.364 3.731 ( 1.198 -3.837 1.049) 4.154 3.764 ( -1.724 -3.550 1.067) 4.088 3.998 ( 0.694 3.442 1.074) 3.672 4.012 ( -0.855 3.301 0.743) 3.490 4.119 ( -0.372 1.318 -1.946) 2.380 4.126 ( -0.834 2.024 -1.944) 2.927 4.373 ( 1.814 0.207 1.698) 2.493 4.398 ( -0.587 0.758 1.388) 1.687 4.467 ( 0.692 -1.226 -1.136) 1.809 4.473 ( 0.200 -1.744 -1.098) 2.070 4.665 ( -0.099 -0.561 0.930) 1.090 4.675 ( -0.213 -0.667 0.420) 0.817 4.708 ( -0.072 -1.625 0.597) 1.733 4.742 ( -2.675 -2.199 -0.465) 3.494 5.297 ( 0.243 0.701 0.017) 0.743 5.300 ( 0.175 0.685 -0.053) 0.709 5.375 ( 1.126 -2.984 0.042) 3.190 5.382 ( 0.038 -3.190 -0.187) 3.195 5.571 ( 10.060 -0.531 -0.038) 10.074 5.572 ( 9.736 -0.500 -0.065) 9.749 5.756 ( -7.909 -0.399 0.165) 7.921 5.764 ( -8.130 -0.844 -0.167) 8.175 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 0.000 -0.277 0.672) 0.727 1.012 ( 0.000 0.277 0.672) 0.727 1.068 ( 0.000 -0.215 -1.048) 1.070 1.068 ( 0.000 0.215 -1.048) 1.070 1.310 ( 0.000 -0.478 -0.493) 0.687 1.310 ( 0.000 0.478 -0.493) 0.687 1.402 ( 0.000 -2.425 0.526) 2.482 1.402 ( 0.000 2.425 0.526) 2.482 1.429 ( 0.000 -0.010 -6.787) 6.787 1.429 ( 0.000 0.010 -6.787) 6.787 1.498 ( 0.000 -2.689 0.043) 2.689 1.498 ( 0.000 2.689 0.043) 2.689 1.596 ( 0.000 -4.032 -2.157) 4.573 1.596 ( 0.000 4.032 -2.157) 4.573 1.745 ( 0.000 -3.248 -0.435) 3.277 1.745 ( 0.000 3.248 -0.435) 3.277 1.855 ( 0.000 -2.849 2.545) 3.820 1.855 ( 0.000 2.849 2.545) 3.820 1.946 ( 0.000 -5.884 0.368) 5.896 1.946 ( 0.000 5.884 0.368) 5.896 2.068 ( 0.000 -0.891 5.702) 5.772 2.068 ( 0.000 0.891 5.702) 5.772 2.364 ( 0.000 -3.650 1.560) 3.969 2.364 ( 0.000 3.650 1.560) 3.969 2.605 ( 0.000 -0.475 1.935) 1.993 2.605 ( 0.000 0.475 1.935) 1.993 2.854 ( 0.000 -1.287 -2.581) 2.884 2.854 ( 0.000 1.287 -2.581) 2.884 3.291 ( 0.000 -0.851 0.468) 0.971 3.291 ( 0.000 0.851 0.468) 0.971 3.340 ( 0.000 -0.893 1.431) 1.687 3.340 ( 0.000 0.893 1.431) 1.687 3.419 ( 0.000 -8.532 2.800) 8.980 3.419 ( 0.000 8.532 2.800) 8.980 3.586 ( 0.000 -1.627 -7.334) 7.512 3.586 ( 0.000 1.627 -7.334) 7.512 3.634 ( 0.000 -1.301 -4.891) 5.061 3.634 ( 0.000 1.301 -4.891) 5.061 3.967 ( 0.000 -0.655 1.093) 1.274 3.967 ( 0.000 0.655 1.093) 1.274 4.107 ( 0.000 -4.887 5.616) 7.444 4.107 ( 0.000 4.887 5.616) 7.444 4.130 ( 0.000 -2.939 2.529) 3.878 4.130 ( 0.000 2.939 2.529) 3.878 4.337 ( 0.000 -4.109 -1.419) 4.347 4.337 ( 0.000 4.109 -1.419) 4.347 4.427 ( 0.000 -2.311 -0.367) 2.340 4.427 ( 0.000 2.311 -0.367) 2.340 4.720 ( 0.000 -3.056 -0.828) 3.166 4.720 ( 0.000 3.056 -0.828) 3.166 4.755 ( 0.000 -2.297 -0.882) 2.460 4.755 ( 0.000 2.297 -0.882) 2.460 5.134 ( 0.000 -0.500 0.251) 0.560 5.134 ( 0.000 0.500 0.251) 0.560 5.335 ( 0.000 -1.838 0.994) 2.090 5.335 ( 0.000 1.838 0.994) 2.090 5.403 ( 0.000 -1.093 -0.946) 1.446 5.403 ( 0.000 1.093 -0.946) 1.446 5.925 ( 0.000 -0.289 0.054) 0.294 5.925 ( 0.000 0.289 0.054) 0.294 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -0.438 -1.665 0.521) 1.799 1.004 ( -0.438 1.665 0.521) 1.799 1.060 ( -0.800 -0.996 -0.827) 1.521 1.060 ( -0.800 0.996 -0.827) 1.521 1.330 ( 1.438 -0.813 -0.747) 1.813 1.330 ( 1.438 0.813 -0.747) 1.813 1.399 ( -0.181 -2.479 -0.229) 2.496 1.399 ( -0.181 2.479 -0.229) 2.496 1.438 ( -0.188 -3.764 -2.196) 4.362 1.438 ( -0.188 3.764 -2.196) 4.362 1.485 ( -0.761 -3.440 -0.874) 3.630 1.485 ( -0.761 3.440 -0.874) 3.630 1.609 ( 1.258 -3.823 -3.096) 5.078 1.609 ( 1.258 3.823 -3.096) 5.078 1.731 ( -1.476 -3.957 -0.711) 4.282 1.731 ( -1.476 3.957 -0.711) 4.282 1.908 ( 3.976 -3.751 1.609) 5.698 1.908 ( 3.976 3.751 1.609) 5.698 1.953 ( 0.639 -6.012 1.317) 6.188 1.953 ( 0.639 6.012 1.317) 6.188 2.109 ( 5.455 -1.243 4.653) 7.277 2.109 ( 5.455 1.243 4.653) 7.277 2.381 ( 1.127 -3.634 1.397) 4.053 2.381 ( 1.127 3.634 1.397) 4.053 2.633 ( 2.751 -0.029 1.973) 3.386 2.633 ( 2.751 0.029 1.973) 3.386 2.868 ( 0.890 -0.903 -2.793) 3.067 2.868 ( 0.890 0.903 -2.793) 3.067 3.273 ( -1.878 -1.959 0.530) 2.765 3.273 ( -1.878 1.959 0.530) 2.765 3.350 ( 0.795 -2.622 2.746) 3.879 3.350 ( 0.795 2.622 2.746) 3.879 3.399 ( -1.749 -4.497 -0.733) 4.880 3.399 ( -1.749 4.497 -0.733) 4.880 3.588 ( 0.373 -2.611 -5.877) 6.442 3.588 ( 0.373 2.611 -5.877) 6.442 3.632 ( -0.559 -2.616 -3.237) 4.200 3.632 ( -0.559 2.616 -3.237) 4.200 3.846 ( -9.980 -1.773 1.374) 10.229 3.846 ( -9.980 1.773 1.374) 10.229 4.091 ( -0.868 -3.777 4.106) 5.646 4.091 ( -0.868 3.777 4.106) 5.646 4.121 ( -1.139 -2.747 2.864) 4.129 4.121 ( -1.139 2.747 2.864) 4.129 4.370 ( 2.503 -3.872 -1.931) 4.998 4.370 ( 2.503 3.872 -1.931) 4.998 4.434 ( 0.447 -2.167 -0.621) 2.298 4.434 ( 0.447 2.167 -0.621) 2.298 4.701 ( -1.849 -0.197 -0.267) 1.879 4.701 ( -1.849 0.197 -0.267) 1.879 4.720 ( -1.771 -2.413 -0.255) 3.003 4.720 ( -1.771 2.413 -0.255) 3.003 5.241 ( 7.231 -0.557 -0.152) 7.254 5.241 ( 7.231 0.557 -0.152) 7.254 5.334 ( -0.060 -1.702 0.832) 1.895 5.334 ( -0.060 1.702 0.832) 1.895 5.424 ( 3.030 -0.928 -0.617) 3.229 5.424 ( 3.030 0.928 -0.617) 3.229 5.881 ( -4.342 -0.273 0.041) 4.351 5.881 ( -4.342 0.273 0.041) 4.351 ======================= Grid point 99 (42/63) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.869 -2.420 0.253) 2.584 1.007 ( 0.869 2.420 0.253) 2.584 1.035 ( -1.579 -2.081 -0.240) 2.623 1.035 ( -1.579 2.081 -0.240) 2.623 1.359 ( 1.526 -1.596 -0.896) 2.383 1.359 ( 1.526 1.596 -0.896) 2.383 1.391 ( -1.174 -1.951 -1.297) 2.621 1.391 ( -1.174 1.951 -1.297) 2.621 1.431 ( 0.691 -3.099 1.035) 3.340 1.431 ( 0.691 3.099 1.035) 3.340 1.462 ( -1.713 -2.303 0.443) 2.904 1.462 ( -1.713 2.303 0.443) 2.904 1.642 ( 1.992 -3.789 -3.089) 5.279 1.642 ( 1.992 3.789 -3.089) 5.279 1.688 ( -2.451 -4.261 -1.836) 5.247 1.688 ( -2.451 4.261 -1.836) 5.247 1.960 ( 1.244 -3.742 1.426) 4.193 1.960 ( 1.244 3.742 1.426) 4.193 1.968 ( 0.465 -4.989 1.654) 5.277 1.968 ( 0.465 4.989 1.654) 5.277 2.282 ( 8.642 -1.230 2.736) 9.148 2.282 ( 8.642 1.230 2.736) 9.148 2.383 ( -1.646 -3.107 1.744) 3.925 2.383 ( -1.646 3.107 1.744) 3.925 2.728 ( 6.837 -0.231 0.827) 6.891 2.728 ( 6.837 0.231 0.827) 6.891 2.854 ( -3.469 -0.837 -1.564) 3.896 2.854 ( -3.469 0.837 -1.564) 3.896 3.239 ( -0.121 -2.945 -0.888) 3.079 3.239 ( -0.121 2.945 -0.888) 3.079 3.300 ( -4.906 -2.397 -1.197) 5.590 3.300 ( -4.906 2.397 -1.197) 5.590 3.422 ( 3.732 -2.022 0.286) 4.254 3.422 ( 3.732 2.022 0.286) 4.254 3.533 ( -6.845 -4.773 1.236) 8.435 3.533 ( -6.845 4.773 1.236) 8.435 3.636 ( 2.198 -2.143 -2.698) 4.087 3.636 ( 2.198 2.143 -2.698) 4.087 3.692 ( -3.707 -3.458 -1.603) 5.317 3.692 ( -3.707 3.458 -1.603) 5.317 4.083 ( 0.139 -2.673 3.003) 4.023 4.083 ( 0.139 2.673 3.003) 4.023 4.096 ( -1.059 -2.637 2.773) 3.971 4.096 ( -1.059 2.637 2.773) 3.971 4.416 ( 1.723 -3.230 -2.163) 4.252 4.416 ( 1.723 3.230 -2.163) 4.252 4.437 ( -0.352 -2.423 -1.552) 2.899 4.437 ( -0.352 2.423 -1.552) 2.899 4.677 ( -0.182 -1.180 0.662) 1.365 4.677 ( -0.182 1.180 0.662) 1.365 4.690 ( -1.271 -2.282 0.458) 2.652 4.690 ( -1.271 2.282 0.458) 2.652 5.320 ( 1.195 -0.302 -0.286) 1.265 5.320 ( 1.195 0.302 -0.286) 1.265 5.332 ( -0.266 -0.509 0.195) 0.606 5.332 ( -0.266 0.509 0.195) 0.606 5.567 ( 9.679 -0.066 -0.014) 9.679 5.567 ( 9.679 0.066 -0.014) 9.679 5.753 ( -8.082 -0.181 0.026) 8.084 5.753 ( -8.082 0.181 0.026) 8.084 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.000 0.000 -14.170) 14.170 0.615 ( 0.000 0.000 14.170) 14.170 0.645 ( 0.000 0.000 -11.533) 11.533 0.645 ( 0.000 0.000 11.533) 11.533 0.892 ( 0.000 0.000 -4.007) 4.007 0.892 ( 0.000 0.000 4.007) 4.007 0.942 ( 0.000 0.000 -15.898) 15.898 0.942 ( 0.000 0.000 15.898) 15.898 1.235 ( 0.000 0.000 -1.227) 1.227 1.235 ( 0.000 0.000 1.227) 1.227 1.247 ( 0.000 0.000 -1.785) 1.785 1.247 ( 0.000 0.000 1.785) 1.785 1.416 ( 0.000 0.000 -8.204) 8.204 1.416 ( 0.000 0.000 8.204) 8.204 1.476 ( 0.000 0.000 -6.643) 6.643 1.476 ( 0.000 0.000 6.643) 6.643 1.505 ( 0.000 0.000 -0.085) 0.085 1.505 ( 0.000 0.000 0.085) 0.085 1.811 ( 0.000 0.000 -2.917) 2.917 1.811 ( 0.000 0.000 2.917) 2.917 2.094 ( 0.000 0.000 -0.095) 0.095 2.094 ( 0.000 0.000 0.095) 0.095 2.378 ( 0.000 0.000 -0.845) 0.845 2.378 ( 0.000 0.000 0.845) 0.845 2.491 ( 0.000 0.000 -1.549) 1.549 2.491 ( 0.000 0.000 1.549) 1.549 2.624 ( 0.000 0.000 -1.956) 1.956 2.624 ( 0.000 0.000 1.956) 1.956 2.879 ( 0.000 0.000 -3.938) 3.938 2.879 ( 0.000 0.000 3.938) 3.938 3.160 ( 0.000 0.000 -4.413) 4.413 3.160 ( 0.000 0.000 4.413) 4.413 3.325 ( 0.000 0.000 -6.570) 6.570 3.325 ( 0.000 0.000 6.570) 6.570 3.575 ( 0.000 0.000 -0.002) 0.002 3.575 ( 0.000 0.000 0.002) 0.002 3.715 ( 0.000 0.000 -3.361) 3.361 3.715 ( 0.000 0.000 3.361) 3.361 3.737 ( 0.000 0.000 -3.410) 3.410 3.737 ( 0.000 0.000 3.410) 3.410 4.156 ( 0.000 0.000 -2.203) 2.203 4.156 ( 0.000 0.000 2.203) 2.203 4.163 ( 0.000 0.000 -2.382) 2.382 4.163 ( 0.000 0.000 2.382) 2.382 4.227 ( 0.000 0.000 -2.062) 2.062 4.227 ( 0.000 0.000 2.062) 2.062 4.261 ( 0.000 0.000 -4.833) 4.833 4.261 ( 0.000 0.000 4.833) 4.833 4.941 ( 0.000 0.000 -0.617) 0.617 4.941 ( 0.000 0.000 0.617) 0.617 5.136 ( 0.000 0.000 -1.362) 1.362 5.136 ( 0.000 0.000 1.362) 1.362 5.382 ( 0.000 0.000 -0.140) 0.140 5.382 ( 0.000 0.000 0.140) 0.140 5.407 ( 0.000 0.000 -4.457) 4.457 5.407 ( 0.000 0.000 4.457) 4.457 5.694 ( 0.000 0.000 -2.537) 2.537 5.694 ( 0.000 0.000 2.537) 2.537 6.030 ( 0.000 0.000 -0.360) 0.360 6.030 ( 0.000 0.000 0.360) 0.360 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -0.800 0.000 -11.537) 11.565 0.590 ( -0.800 0.000 11.537) 11.565 0.654 ( 0.683 0.000 -9.164) 9.189 0.654 ( 0.683 0.000 9.164) 9.189 0.899 ( 0.633 0.000 -3.328) 3.388 0.899 ( 0.633 0.000 3.328) 3.388 1.042 ( 2.420 0.000 -6.181) 6.638 1.042 ( 2.420 0.000 6.181) 6.638 1.184 ( -0.821 0.000 -8.564) 8.603 1.184 ( -0.821 0.000 8.564) 8.603 1.244 ( 0.786 0.000 -0.947) 1.231 1.244 ( 0.786 0.000 0.947) 1.231 1.397 ( 1.272 0.000 -4.185) 4.374 1.397 ( 1.272 0.000 4.185) 4.374 1.498 ( -0.601 0.000 -0.240) 0.647 1.498 ( -0.601 0.000 0.240) 0.647 1.579 ( 7.058 0.000 -4.810) 8.541 1.579 ( 7.058 0.000 4.810) 8.541 1.896 ( 5.042 0.000 -7.685) 9.192 1.896 ( 5.042 0.000 7.685) 9.192 2.100 ( 0.981 0.000 -1.438) 1.741 2.100 ( 0.981 0.000 1.438) 1.741 2.386 ( 0.220 0.000 -4.111) 4.117 2.386 ( 0.220 0.000 4.111) 4.117 2.549 ( 6.342 0.000 -1.068) 6.431 2.549 ( 6.342 0.000 1.068) 6.431 2.645 ( 1.992 0.000 -1.538) 2.517 2.645 ( 1.992 0.000 1.538) 2.517 2.862 ( -1.619 0.000 -3.220) 3.604 2.862 ( -1.619 0.000 3.220) 3.604 3.162 ( 0.115 0.000 -3.518) 3.520 3.162 ( 0.115 0.000 3.518) 3.520 3.345 ( -0.545 0.000 -9.689) 9.704 3.345 ( -0.545 0.000 9.689) 9.704 3.576 ( 0.070 0.000 -0.479) 0.484 3.576 ( 0.070 0.000 0.479) 0.484 3.641 ( -3.519 0.000 -7.131) 7.952 3.641 ( -3.519 0.000 7.131) 7.952 3.771 ( 1.389 0.000 -2.175) 2.580 3.771 ( 1.389 0.000 2.175) 2.580 4.026 ( -10.511 0.000 -1.179) 10.577 4.026 ( -10.511 0.000 1.179) 10.577 4.164 ( 0.752 0.000 -2.219) 2.343 4.164 ( 0.752 0.000 2.219) 2.343 4.194 ( -6.546 0.000 -2.274) 6.930 4.194 ( -6.546 0.000 2.274) 6.930 4.221 ( -0.543 0.000 -2.105) 2.174 4.221 ( -0.543 0.000 2.105) 2.174 4.930 ( -0.409 0.000 -1.613) 1.664 4.930 ( -0.409 0.000 1.613) 1.664 5.096 ( -3.049 0.000 -1.103) 3.242 5.096 ( -3.049 0.000 1.103) 3.242 5.344 ( -1.976 0.000 -0.991) 2.211 5.344 ( -1.976 0.000 0.991) 2.211 5.480 ( 7.063 0.000 -3.905) 8.070 5.480 ( 7.063 0.000 3.905) 8.070 5.728 ( 1.946 0.000 -2.026) 2.809 5.728 ( 1.946 0.000 2.026) 2.809 6.040 ( -0.733 0.000 -2.665) 2.764 6.040 ( -0.733 0.000 2.665) 2.764 ======================= Grid point 134 (45/63) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -0.322 0.000 -3.819) 3.833 0.583 ( -0.322 0.000 3.819) 3.833 0.665 ( 0.347 0.000 -3.398) 3.415 0.665 ( 0.347 0.000 3.398) 3.415 0.911 ( 0.403 0.000 -1.301) 1.362 0.911 ( 0.403 0.000 1.301) 1.362 1.009 ( -1.312 0.000 -1.270) 1.826 1.009 ( -1.312 0.000 1.270) 1.826 1.217 ( 0.631 0.000 -4.545) 4.588 1.217 ( 0.631 0.000 4.545) 4.588 1.259 ( 0.519 0.000 -0.336) 0.618 1.259 ( 0.519 0.000 0.336) 0.618 1.435 ( 1.562 0.000 -0.398) 1.612 1.435 ( 1.562 0.000 0.398) 1.612 1.486 ( -0.389 0.000 -0.151) 0.417 1.486 ( -0.389 0.000 0.151) 0.417 1.757 ( 9.033 0.000 -3.768) 9.787 1.757 ( 9.033 0.000 3.768) 9.787 1.901 ( -4.248 0.000 -7.184) 8.346 1.901 ( -4.248 0.000 7.184) 8.346 2.156 ( 3.159 0.000 -7.245) 7.903 2.156 ( 3.159 0.000 7.245) 7.903 2.365 ( -1.679 0.000 -6.516) 6.729 2.365 ( -1.679 0.000 6.516) 6.729 2.692 ( 1.961 0.000 -0.515) 2.028 2.692 ( 1.961 0.000 0.515) 2.028 2.780 ( 16.224 0.000 -3.458) 16.589 2.780 ( 16.224 0.000 3.458) 16.589 2.823 ( -1.721 0.000 -1.358) 2.193 2.823 ( -1.721 0.000 1.358) 2.193 3.153 ( -17.168 0.000 -3.996) 17.627 3.153 ( -17.168 0.000 3.996) 17.627 3.164 ( 0.060 0.000 -1.314) 1.315 3.164 ( 0.060 0.000 1.314) 1.315 3.577 ( 0.048 0.000 -0.292) 0.296 3.577 ( 0.048 0.000 0.292) 0.296 3.684 ( 6.364 0.000 -8.710) 10.787 3.684 ( 6.364 0.000 8.710) 10.787 3.790 ( -0.724 0.000 -4.561) 4.618 3.790 ( -0.724 0.000 4.561) 4.618 3.855 ( -4.378 0.000 -4.088) 5.990 3.855 ( -4.378 0.000 4.088) 5.990 4.042 ( -6.471 0.000 -1.347) 6.610 4.042 ( -6.471 0.000 1.347) 6.610 4.183 ( 1.053 0.000 -2.162) 2.405 4.183 ( 1.053 0.000 2.162) 2.405 4.206 ( -0.925 0.000 -2.120) 2.313 4.206 ( -0.925 0.000 2.120) 2.313 4.932 ( 0.298 0.000 -1.205) 1.241 4.932 ( 0.298 0.000 1.205) 1.241 5.055 ( -0.908 0.000 -0.133) 0.917 5.055 ( -0.908 0.000 0.133) 0.917 5.313 ( -0.920 0.000 -0.678) 1.142 5.313 ( -0.920 0.000 0.678) 1.142 5.629 ( 5.106 0.000 -2.178) 5.551 5.629 ( 5.106 0.000 2.178) 5.551 5.774 ( 3.229 0.000 -1.309) 3.484 5.774 ( 3.229 0.000 1.309) 3.484 5.972 ( -4.892 0.000 -2.738) 5.607 5.972 ( -4.892 0.000 2.738) 5.607 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.000 -3.143 -13.760) 14.114 0.589 ( 0.000 -3.143 13.760) 14.114 0.645 ( 0.000 4.177 -11.401) 12.142 0.645 ( 0.000 4.177 11.401) 12.142 0.930 ( 0.000 10.280 -1.460) 10.383 0.930 ( 0.000 10.280 1.460) 10.383 1.121 ( 0.000 5.447 -0.568) 5.476 1.121 ( 0.000 5.447 0.568) 5.476 1.277 ( 0.000 0.604 -1.812) 1.910 1.277 ( 0.000 0.604 1.812) 1.910 1.344 ( 0.000 10.041 -2.283) 10.297 1.344 ( 0.000 10.041 2.283) 10.297 1.432 ( 0.000 0.720 -2.108) 2.228 1.432 ( 0.000 0.720 2.108) 2.228 1.481 ( 0.000 4.168 -4.058) 5.817 1.481 ( 0.000 4.168 4.058) 5.817 1.568 ( 0.000 6.611 -5.156) 8.384 1.568 ( 0.000 6.611 5.156) 8.384 1.901 ( 0.000 7.243 -1.289) 7.356 1.901 ( 0.000 7.243 1.289) 7.356 2.083 ( 0.000 -0.769 -0.155) 0.784 2.083 ( 0.000 -0.769 0.155) 0.784 2.329 ( 0.000 -4.425 -0.522) 4.456 2.329 ( 0.000 -4.425 0.522) 4.456 2.473 ( 0.000 -0.804 -2.351) 2.485 2.473 ( 0.000 -0.804 2.351) 2.485 2.881 ( 0.000 17.919 -6.939) 19.215 2.881 ( 0.000 17.919 6.939) 19.215 2.937 ( 0.000 4.235 -4.360) 6.078 2.937 ( 0.000 4.235 4.360) 6.078 3.170 ( 0.000 0.198 -2.416) 2.424 3.170 ( 0.000 0.198 2.416) 2.424 3.347 ( 0.000 2.766 -6.671) 7.222 3.347 ( 0.000 2.766 6.671) 7.222 3.549 ( 0.000 -2.867 -2.365) 3.717 3.549 ( 0.000 -2.867 2.365) 3.717 3.747 ( 0.000 0.569 -2.076) 2.152 3.747 ( 0.000 0.569 2.076) 2.152 3.775 ( 0.000 3.920 -0.862) 4.014 3.775 ( 0.000 3.920 0.862) 4.014 3.967 ( 0.000 -9.341 -3.325) 9.915 3.967 ( 0.000 -9.341 3.325) 9.915 4.126 ( 0.000 -2.345 -3.444) 4.167 4.126 ( 0.000 -2.345 3.444) 4.167 4.219 ( 0.000 1.455 -1.677) 2.220 4.219 ( 0.000 1.455 1.677) 2.220 4.402 ( 0.000 4.773 -5.390) 7.200 4.402 ( 0.000 4.773 5.390) 7.200 4.928 ( 0.000 -1.970 -1.210) 2.312 4.928 ( 0.000 -1.970 1.210) 2.312 5.142 ( 0.000 -0.297 -1.766) 1.791 5.142 ( 0.000 -0.297 1.766) 1.791 5.366 ( 0.000 -1.776 -1.045) 2.060 5.366 ( 0.000 -1.776 1.045) 2.060 5.385 ( 0.000 -1.471 -3.154) 3.480 5.385 ( 0.000 -1.471 3.154) 3.480 5.633 ( 0.000 -4.937 -1.258) 5.095 5.633 ( 0.000 -4.937 1.258) 5.095 6.015 ( 0.000 -1.285 -0.353) 1.332 6.015 ( 0.000 -1.285 0.353) 1.332 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.20 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 0.541 ( -0.840 1.194 -9.752) 9.861 0.541 ( -0.840 1.194 9.752) 9.861 0.741 ( 4.293 3.919 -11.394) 12.791 0.741 ( 4.293 3.919 11.394) 12.791 0.974 ( 2.655 7.429 -0.403) 7.900 0.974 ( 2.655 7.429 0.403) 7.900 1.069 ( -4.684 0.428 -1.244) 4.866 1.069 ( -4.684 0.428 1.244) 4.866 1.217 ( -2.302 7.770 -4.068) 9.068 1.217 ( -2.302 7.770 4.068) 9.068 1.355 ( 1.666 1.750 -3.015) 3.863 1.355 ( 1.666 1.750 3.015) 3.863 1.449 ( 0.667 9.510 -3.360) 10.108 1.449 ( 0.667 9.510 3.360) 10.108 1.515 ( 1.832 1.239 -0.916) 2.394 1.515 ( 1.832 1.239 0.916) 2.394 1.628 ( 6.183 5.396 -4.499) 9.358 1.628 ( 6.183 5.396 4.499) 9.358 1.962 ( 2.590 5.160 -5.528) 7.993 1.962 ( 2.590 5.160 5.528) 7.993 2.089 ( 1.604 -0.397 -1.286) 2.094 2.089 ( 1.604 -0.397 1.286) 2.094 2.342 ( 0.799 -3.489 -3.023) 4.685 2.342 ( 0.799 -3.489 3.023) 4.685 2.484 ( 2.905 -2.190 -1.754) 4.039 2.484 ( 2.905 -2.190 1.754) 4.039 2.887 ( 0.640 14.127 -5.491) 15.170 2.887 ( 0.640 14.127 5.491) 15.170 2.933 ( -0.522 6.027 -4.596) 7.598 2.933 ( -0.522 6.027 4.596) 7.598 3.172 ( 0.168 0.496 -2.734) 2.784 3.172 ( 0.168 0.496 2.734) 2.784 3.378 ( 0.595 3.714 -7.778) 8.640 3.378 ( 0.595 3.714 7.778) 8.640 3.533 ( -0.737 -3.909 -4.413) 5.941 3.533 ( -0.737 -3.909 4.413) 5.941 3.691 ( -3.263 3.540 -1.346) 4.999 3.691 ( -3.263 3.540 1.346) 4.999 3.800 ( 1.241 0.231 -0.834) 1.512 3.800 ( 1.241 0.231 0.834) 1.512 3.951 ( -2.031 -7.049 -2.781) 7.846 3.951 ( -2.031 -7.049 2.781) 7.846 4.048 ( -7.838 -1.014 -1.898) 8.128 4.048 ( -7.838 -1.014 1.898) 8.128 4.191 ( -0.330 1.590 -2.181) 2.719 4.191 ( -0.330 1.590 2.181) 2.719 4.363 ( -3.865 5.098 -2.714) 6.949 4.363 ( -3.865 5.098 2.714) 6.949 4.923 ( -0.179 -1.474 -1.039) 1.812 4.923 ( -0.179 -1.474 1.039) 1.812 5.074 ( -4.814 -2.176 -2.045) 5.665 5.074 ( -4.814 -2.176 2.045) 5.665 5.334 ( -1.539 -0.782 -1.212) 2.109 5.334 ( -1.539 -0.782 1.212) 2.109 5.466 ( 7.218 -1.246 -3.158) 7.977 5.466 ( 7.218 -1.246 3.158) 7.977 5.684 ( 3.092 -4.020 -1.291) 5.233 5.684 ( 3.092 -4.020 1.291) 5.233 6.011 ( -1.389 -2.352 -1.729) 3.233 6.011 ( -1.389 -2.352 1.729) 3.233 ======================= Grid point 144 (48/63) ======================= q-point: ( 0.40 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 0.549 ( 0.823 2.440 -3.166) 4.081 0.549 ( 0.823 2.440 3.166) 4.081 0.771 ( -0.961 7.756 -3.561) 8.588 0.771 ( -0.961 7.756 3.561) 8.588 0.974 ( -0.136 -2.613 -0.773) 2.728 0.974 ( -0.136 -2.613 0.773) 2.728 1.037 ( 0.241 5.000 -1.182) 5.144 1.037 ( 0.241 5.000 1.182) 5.144 1.199 ( -0.369 8.506 -1.554) 8.655 1.199 ( -0.369 8.506 1.554) 8.655 1.384 ( 0.811 -1.311 -1.618) 2.235 1.384 ( 0.811 -1.311 1.618) 2.235 1.458 ( 0.196 11.465 -1.772) 11.603 1.458 ( 0.196 11.465 1.772) 11.603 1.534 ( 0.403 1.949 -0.443) 2.039 1.534 ( 0.403 1.949 0.443) 2.039 1.797 ( 8.392 3.529 -3.415) 9.723 1.797 ( 8.392 3.529 3.415) 9.723 1.936 ( -3.818 2.919 -4.140) 6.343 1.936 ( -3.818 2.919 4.140) 6.343 2.131 ( 1.092 -1.953 -5.252) 5.709 2.131 ( 1.092 -1.953 5.252) 5.709 2.324 ( -1.723 -1.527 -4.265) 4.847 2.324 ( -1.723 -1.527 4.265) 4.847 2.664 ( 12.316 -0.726 -1.582) 12.438 2.664 ( 12.316 -0.726 1.582) 12.438 2.892 ( -2.223 6.057 -2.230) 6.827 2.892 ( -2.223 6.057 2.230) 6.827 2.929 ( 2.002 7.422 -3.603) 8.490 2.929 ( 2.002 7.422 3.603) 8.490 3.154 ( -3.948 1.736 -3.809) 5.754 3.154 ( -3.948 1.736 3.809) 5.754 3.263 ( -7.378 7.385 -2.060) 10.640 3.263 ( -7.378 7.385 2.060) 10.640 3.542 ( 0.117 -4.037 -2.251) 4.624 3.542 ( 0.117 -4.037 2.251) 4.624 3.709 ( 5.802 1.855 -3.738) 7.147 3.709 ( 5.802 1.855 3.738) 7.147 3.822 ( -0.154 -1.489 -2.164) 2.632 3.822 ( -0.154 -1.489 2.164) 2.632 3.863 ( -5.040 1.874 -2.632) 5.987 3.863 ( -5.040 1.874 2.632) 5.987 3.917 ( -4.012 -4.259 -2.445) 6.342 3.917 ( -4.012 -4.259 2.445) 6.342 4.209 ( 1.751 2.667 -1.909) 3.718 4.209 ( 1.751 2.667 1.909) 3.718 4.276 ( -3.751 3.840 -0.956) 5.452 4.276 ( -3.751 3.840 0.956) 5.452 4.924 ( 0.186 -1.095 -0.950) 1.462 4.924 ( 0.186 -1.095 0.950) 1.462 5.009 ( -1.418 -4.282 -0.434) 4.532 5.009 ( -1.418 -4.282 0.434) 4.532 5.309 ( -0.795 -0.337 -0.679) 1.098 5.309 ( -0.795 -0.337 0.679) 1.098 5.612 ( 4.660 -1.682 -1.716) 5.243 5.612 ( 4.660 -1.682 1.716) 5.243 5.751 ( 4.265 -2.203 -1.199) 4.947 5.751 ( 4.265 -2.203 1.199) 4.947 5.938 ( -5.065 -2.972 -2.172) 6.261 5.938 ( -5.065 -2.972 2.172) 6.261 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 0.000 9.213 -5.222) 10.590 0.657 ( 0.000 9.213 5.222) 10.590 0.794 ( 0.000 9.958 -6.966) 12.153 0.794 ( 0.000 9.958 6.966) 12.153 1.145 ( 0.000 3.862 -2.970) 4.872 1.145 ( 0.000 3.862 2.970) 4.872 1.174 ( 0.000 6.890 -0.019) 6.891 1.174 ( 0.000 6.890 0.019) 6.891 1.300 ( 0.000 2.825 -0.827) 2.944 1.300 ( 0.000 2.825 0.827) 2.944 1.384 ( 0.000 -1.361 -3.496) 3.751 1.384 ( 0.000 -1.361 3.496) 3.751 1.545 ( 0.000 4.599 -1.130) 4.736 1.545 ( 0.000 4.599 1.130) 4.736 1.673 ( 0.000 13.290 -3.192) 13.668 1.673 ( 0.000 13.290 3.192) 13.668 1.782 ( 0.000 11.724 -10.034) 15.432 1.782 ( 0.000 11.724 10.034) 15.432 2.021 ( 0.000 3.340 -0.251) 3.349 2.021 ( 0.000 3.340 0.251) 3.349 2.063 ( 0.000 -1.185 -0.101) 1.190 2.063 ( 0.000 -1.185 0.101) 1.190 2.228 ( 0.000 -4.377 -1.591) 4.657 2.228 ( 0.000 -4.377 1.591) 4.657 2.466 ( 0.000 -0.151 -0.784) 0.799 2.466 ( 0.000 -0.151 0.784) 0.799 3.001 ( 0.000 1.870 -1.691) 2.521 3.001 ( 0.000 1.870 1.691) 2.521 3.145 ( 0.000 1.479 -1.039) 1.808 3.145 ( 0.000 1.479 1.039) 1.808 3.182 ( 0.000 4.591 -4.647) 6.532 3.182 ( 0.000 4.591 4.647) 6.532 3.421 ( 0.000 3.094 -8.317) 8.874 3.421 ( 0.000 3.094 8.317) 8.874 3.480 ( 0.000 0.206 -7.178) 7.181 3.480 ( 0.000 0.206 7.178) 7.181 3.702 ( 0.000 -2.265 -5.037) 5.523 3.702 ( 0.000 -2.265 5.037) 5.523 3.852 ( 0.000 2.394 -1.966) 3.097 3.852 ( 0.000 2.394 1.966) 3.097 3.905 ( 0.000 0.471 -3.320) 3.353 3.905 ( 0.000 0.471 3.320) 3.353 4.076 ( 0.000 -2.805 -2.596) 3.823 4.076 ( 0.000 -2.805 2.596) 3.823 4.252 ( 0.000 1.987 -1.163) 2.302 4.252 ( 0.000 1.987 1.163) 2.302 4.474 ( 0.000 3.084 -6.447) 7.147 4.474 ( 0.000 3.084 6.447) 7.147 4.849 ( 0.000 -5.484 -1.404) 5.661 4.849 ( 0.000 -5.484 1.404) 5.661 5.095 ( 0.000 -4.234 -2.004) 4.684 5.095 ( 0.000 -4.234 2.004) 4.684 5.325 ( 0.000 -1.752 -2.092) 2.729 5.325 ( 0.000 -1.752 2.092) 2.729 5.355 ( 0.000 -1.729 -0.548) 1.814 5.355 ( 0.000 -1.729 0.548) 1.814 5.535 ( 0.000 -4.057 -0.764) 4.128 5.535 ( 0.000 -4.057 0.764) 4.128 5.985 ( 0.000 -1.541 -0.345) 1.580 5.985 ( 0.000 -1.541 0.345) 1.580 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.20 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 2.007 11.763 -4.001) 12.586 0.689 ( 2.007 11.763 4.001) 12.586 0.822 ( 3.216 5.698 -8.339) 10.600 0.822 ( 3.216 5.698 8.339) 10.600 1.076 ( -6.484 2.174 -4.323) 8.091 1.076 ( -6.484 2.174 4.323) 8.091 1.195 ( 1.443 10.157 -1.061) 10.313 1.195 ( 1.443 10.157 1.061) 10.313 1.310 ( 1.046 2.797 -3.061) 4.277 1.310 ( 1.046 2.797 3.061) 4.277 1.387 ( 0.544 0.328 -4.275) 4.322 1.387 ( 0.544 0.328 4.275) 4.322 1.559 ( 1.206 3.231 -0.468) 3.480 1.559 ( 1.206 3.231 0.468) 3.480 1.687 ( 1.505 11.778 -1.557) 11.975 1.687 ( 1.505 11.778 1.557) 11.975 1.805 ( 2.392 10.314 -6.926) 12.651 1.805 ( 2.392 10.314 6.926) 12.651 2.027 ( -1.760 0.221 -1.450) 2.291 2.027 ( -1.760 0.221 1.450) 2.291 2.108 ( 2.767 2.610 -4.063) 5.565 2.108 ( 2.767 2.610 4.063) 5.565 2.272 ( 6.251 -3.052 -0.484) 6.973 2.272 ( 6.251 -3.052 0.484) 6.973 2.462 ( 0.938 -0.144 -1.389) 1.682 2.462 ( 0.938 -0.144 1.389) 1.682 2.997 ( -0.151 1.610 -2.272) 2.789 2.997 ( -0.151 1.610 2.272) 2.789 3.135 ( -1.591 5.731 -4.096) 7.221 3.135 ( -1.591 5.731 4.096) 7.221 3.193 ( 0.931 2.814 -1.889) 3.514 3.193 ( 0.931 2.814 1.889) 3.514 3.407 ( -1.303 -4.857 -7.009) 8.627 3.407 ( -1.303 -4.857 7.009) 8.627 3.484 ( -0.749 3.911 -4.768) 6.212 3.484 ( -0.749 3.911 4.768) 6.212 3.711 ( 0.957 -2.069 -5.233) 5.708 3.711 ( 0.957 -2.069 5.233) 5.708 3.778 ( -5.080 1.526 -2.003) 5.670 3.778 ( -5.080 1.526 2.003) 5.670 3.905 ( -0.938 -0.236 -2.999) 3.151 3.905 ( -0.938 -0.236 2.999) 3.151 4.038 ( -3.727 -1.248 -2.440) 4.626 4.038 ( -3.727 -1.248 2.440) 4.626 4.246 ( 0.474 3.413 -1.708) 3.846 4.246 ( 0.474 3.413 1.708) 3.846 4.451 ( -2.422 4.480 -4.999) 7.136 4.451 ( -2.422 4.480 4.999) 7.136 4.848 ( 0.126 -5.627 -1.543) 5.836 4.848 ( 0.126 -5.627 1.543) 5.836 5.011 ( -6.246 -3.964 -2.504) 7.810 5.011 ( -6.246 -3.964 2.504) 7.810 5.318 ( -0.847 -0.710 -1.161) 1.603 5.318 ( -0.847 -0.710 1.161) 1.603 5.437 ( 7.466 -1.497 -1.530) 7.767 5.437 ( 7.466 -1.497 1.530) 7.767 5.587 ( 3.808 -4.951 -0.439) 6.261 5.587 ( 3.808 -4.951 0.439) 6.261 5.962 ( -2.571 -2.223 -0.859) 3.505 5.962 ( -2.571 -2.223 0.859) 3.505 ======================= Grid point 154 (51/63) ======================= q-point: ( 0.40 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.939 12.147 -1.125) 12.235 0.717 ( 0.939 12.147 1.125) 12.235 0.901 ( 2.856 3.399 -6.410) 7.797 0.901 ( 2.856 3.399 6.410) 7.797 0.947 ( -4.368 3.706 -5.341) 7.832 0.947 ( -4.368 3.706 5.341) 7.832 1.205 ( -0.194 10.113 -0.058) 10.115 1.205 ( -0.194 10.113 0.058) 10.115 1.343 ( 2.010 3.126 -5.199) 6.391 1.343 ( 2.010 3.126 5.199) 6.391 1.386 ( -1.030 1.222 -5.101) 5.346 1.386 ( -1.030 1.222 5.101) 5.346 1.579 ( 0.551 2.787 -0.756) 2.940 1.579 ( 0.551 2.787 0.756) 2.940 1.720 ( 1.117 13.000 -0.879) 13.078 1.720 ( 1.117 13.000 0.879) 13.078 1.865 ( 2.395 2.498 -1.882) 3.940 1.865 ( 2.395 2.498 1.882) 3.940 1.995 ( -0.936 1.273 -0.619) 1.697 1.995 ( -0.936 1.273 0.619) 1.697 2.104 ( -1.045 1.154 -3.577) 3.901 2.104 ( -1.045 1.154 3.577) 3.901 2.346 ( -0.373 3.222 -0.482) 3.279 2.346 ( -0.373 3.222 0.482) 3.279 2.655 ( 16.761 -0.359 -1.028) 16.797 2.655 ( 16.761 -0.359 1.028) 16.797 2.955 ( -7.745 1.203 -1.632) 8.006 2.955 ( -7.745 1.203 1.632) 8.006 3.084 ( -1.494 6.239 -2.788) 6.995 3.084 ( -1.494 6.239 2.788) 6.995 3.203 ( -0.070 2.524 -0.765) 2.638 3.203 ( -0.070 2.524 0.765) 2.638 3.373 ( -2.690 -0.159 -3.169) 4.159 3.373 ( -2.690 -0.159 3.169) 4.159 3.414 ( -2.997 -5.221 -1.058) 6.112 3.414 ( -2.997 -5.221 1.058) 6.112 3.697 ( -1.338 -2.459 -1.237) 3.060 3.697 ( -1.338 -2.459 1.237) 3.060 3.782 ( 4.549 1.923 -3.262) 5.919 3.782 ( 4.549 1.923 3.262) 5.919 3.883 ( -0.634 0.547 -0.721) 1.105 3.883 ( -0.634 0.547 0.721) 1.105 3.942 ( -5.137 0.867 -0.699) 5.256 3.942 ( -5.137 0.867 0.699) 5.256 4.275 ( 1.783 2.800 -1.192) 3.527 4.275 ( 1.783 2.800 1.192) 3.527 4.387 ( -2.955 8.117 -1.967) 8.860 4.387 ( -2.955 8.117 1.967) 8.860 4.861 ( 1.321 -5.805 -1.680) 6.186 4.861 ( 1.321 -5.805 1.680) 6.186 4.908 ( -3.481 -4.520 -2.042) 6.060 4.908 ( -3.481 -4.520 2.042) 6.060 5.302 ( -0.517 -0.294 -0.529) 0.795 5.302 ( -0.517 -0.294 0.529) 0.795 5.567 ( 3.139 -2.566 -0.759) 4.125 5.567 ( 3.139 -2.566 0.759) 4.125 5.691 ( 7.085 -3.374 -0.873) 7.896 5.691 ( 7.085 -3.374 0.873) 7.896 5.872 ( -6.110 -3.231 -1.282) 7.030 5.872 ( -6.110 -3.231 1.282) 7.030 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 11.822 -0.035) 11.822 0.884 ( 0.000 11.822 0.035) 11.822 1.019 ( 0.000 11.256 -3.792) 11.877 1.019 ( 0.000 11.256 3.792) 11.877 1.180 ( 0.000 2.714 -2.709) 3.834 1.180 ( 0.000 2.714 2.709) 3.834 1.301 ( 0.000 -1.518 -1.410) 2.072 1.301 ( 0.000 -1.518 1.410) 2.072 1.321 ( 0.000 3.461 -1.779) 3.892 1.321 ( 0.000 3.461 1.779) 3.892 1.456 ( 0.000 7.836 -0.994) 7.899 1.456 ( 0.000 7.836 0.994) 7.899 1.601 ( 0.000 0.682 -0.222) 0.717 1.601 ( 0.000 0.682 0.222) 0.717 1.860 ( 0.000 2.929 -1.293) 3.201 1.860 ( 0.000 2.929 1.293) 3.201 1.896 ( 0.000 -4.519 -1.187) 4.672 1.896 ( 0.000 -4.519 1.187) 4.672 2.052 ( 0.000 4.569 -2.433) 5.176 2.052 ( 0.000 4.569 2.433) 5.176 2.059 ( 0.000 -0.342 -0.324) 0.471 2.059 ( 0.000 -0.342 0.324) 0.471 2.220 ( 0.000 4.543 -0.952) 4.642 2.220 ( 0.000 4.543 0.952) 4.642 2.454 ( 0.000 -1.048 -3.765) 3.908 2.454 ( 0.000 -1.048 3.765) 3.908 3.000 ( 0.000 -4.084 -2.824) 4.966 3.000 ( 0.000 -4.084 2.824) 4.966 3.092 ( 0.000 -0.621 -0.693) 0.931 3.092 ( 0.000 -0.621 0.693) 0.931 3.235 ( 0.000 2.721 -3.943) 4.791 3.235 ( 0.000 2.721 3.943) 4.791 3.472 ( 0.000 0.558 -5.343) 5.372 3.472 ( 0.000 0.558 5.343) 5.372 3.598 ( 0.000 7.155 -10.209) 12.467 3.598 ( 0.000 7.155 10.209) 12.467 3.703 ( 0.000 2.812 -2.883) 4.028 3.703 ( 0.000 2.812 2.883) 4.028 3.872 ( 0.000 -0.107 -1.166) 1.171 3.872 ( 0.000 -0.107 1.166) 1.171 3.897 ( 0.000 -1.763 -3.440) 3.865 3.897 ( 0.000 -1.763 3.440) 3.865 4.007 ( 0.000 -2.672 -1.626) 3.128 4.007 ( 0.000 -2.672 1.626) 3.128 4.318 ( 0.000 4.293 -2.452) 4.944 4.318 ( 0.000 4.293 2.452) 4.944 4.516 ( 0.000 0.097 -2.841) 2.843 4.516 ( 0.000 0.097 2.841) 2.843 4.740 ( 0.000 -4.053 -0.482) 4.082 4.740 ( 0.000 -4.053 0.482) 4.082 4.993 ( 0.000 -5.275 -3.230) 6.185 4.993 ( 0.000 -5.275 3.230) 6.185 5.280 ( 0.000 -3.132 -0.421) 3.160 5.280 ( 0.000 -3.132 0.421) 3.160 5.329 ( 0.000 -0.357 -0.286) 0.458 5.329 ( 0.000 -0.357 0.286) 0.458 5.475 ( 0.000 -2.089 -0.172) 2.096 5.475 ( 0.000 -2.089 0.172) 2.096 5.957 ( 0.000 -1.213 -0.411) 1.281 5.957 ( 0.000 -1.213 0.411) 1.281 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 0.930 ( 3.644 10.113 -0.572) 10.764 0.930 ( 3.644 10.113 0.572) 10.764 0.990 ( -2.462 10.588 -2.513) 11.157 0.990 ( -2.462 10.588 2.513) 11.157 1.141 ( -3.182 4.387 -2.488) 5.963 1.141 ( -3.182 4.387 2.488) 5.963 1.306 ( 1.274 0.492 -0.704) 1.536 1.306 ( 1.274 0.492 0.704) 1.536 1.363 ( 2.348 0.563 -1.618) 2.906 1.363 ( 2.348 0.563 1.618) 2.906 1.447 ( -0.758 7.492 -0.739) 7.566 1.447 ( -0.758 7.492 0.739) 7.566 1.609 ( 0.947 1.300 -1.381) 2.120 1.609 ( 0.947 1.300 1.381) 2.120 1.821 ( -0.823 -0.157 -4.065) 4.151 1.821 ( -0.823 -0.157 4.065) 4.151 1.926 ( -0.275 -1.679 -2.334) 2.888 1.926 ( -0.275 -1.679 2.334) 2.888 2.036 ( -0.129 3.225 -1.462) 3.543 2.036 ( -0.129 3.225 1.462) 3.543 2.202 ( -0.696 6.083 -2.005) 6.442 2.202 ( -0.696 6.083 2.005) 6.442 2.226 ( 13.089 -0.529 -0.725) 13.120 2.226 ( 13.089 -0.529 0.725) 13.120 2.469 ( 1.732 0.581 -1.670) 2.475 2.469 ( 1.732 0.581 1.670) 2.475 2.991 ( -0.147 -2.632 -2.045) 3.336 2.991 ( -0.147 -2.632 2.045) 3.336 3.127 ( 2.209 -2.093 -0.319) 3.060 3.127 ( 2.209 -2.093 0.319) 3.060 3.243 ( 0.576 2.869 -3.442) 4.518 3.243 ( 0.576 2.869 3.442) 4.518 3.399 ( -5.693 1.008 -6.927) 9.023 3.399 ( -5.693 1.008 6.927) 9.023 3.566 ( -6.286 4.019 -4.261) 8.593 3.566 ( -6.286 4.019 4.261) 8.593 3.704 ( 0.534 1.206 -4.421) 4.614 3.704 ( 0.534 1.206 4.421) 4.614 3.804 ( -2.758 0.895 -3.394) 4.464 3.804 ( -2.758 0.895 3.394) 4.464 3.903 ( -0.510 -0.407 -1.865) 1.976 3.903 ( -0.510 -0.407 1.865) 1.976 3.986 ( -2.029 -2.276 -1.692) 3.488 3.986 ( -2.029 -2.276 1.692) 3.488 4.328 ( 0.812 4.433 -2.184) 5.008 4.328 ( 0.812 4.433 2.184) 5.008 4.524 ( 0.653 1.280 -2.690) 3.050 4.524 ( 0.653 1.280 2.690) 3.050 4.734 ( -0.393 -4.242 -1.254) 4.441 4.734 ( -0.393 -4.242 1.254) 4.441 4.921 ( -5.510 -4.613 -2.420) 7.582 4.921 ( -5.510 -4.613 2.420) 7.582 5.307 ( -0.405 -0.496 -0.591) 0.872 5.307 ( -0.405 -0.496 0.591) 0.872 5.403 ( 8.655 -1.850 -0.292) 8.855 5.403 ( 8.655 -1.850 0.292) 8.855 5.500 ( 2.131 -3.391 -0.403) 4.026 5.500 ( 2.131 -3.391 0.403) 4.026 5.924 ( -3.386 -1.590 -0.656) 3.798 5.924 ( -3.386 -1.590 0.656) 3.798 ======================= Grid point 164 (54/63) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 0.933 ( -1.823 5.688 -0.921) 6.043 0.933 ( -1.823 5.688 0.921) 6.043 1.006 ( 2.543 10.615 -1.247) 10.986 1.006 ( 2.543 10.615 1.247) 10.986 1.081 ( -2.194 7.477 -1.432) 7.923 1.081 ( -2.194 7.477 1.432) 7.923 1.349 ( 2.282 1.019 -3.395) 4.216 1.349 ( 2.282 1.019 3.395) 4.216 1.390 ( 0.841 1.500 -2.840) 3.321 1.390 ( 0.841 1.500 2.840) 3.321 1.424 ( -1.796 5.036 -1.236) 5.488 1.424 ( -1.796 5.036 1.236) 5.488 1.630 ( 0.677 2.091 -1.238) 2.523 1.630 ( 0.677 2.091 1.238) 2.523 1.833 ( 1.988 -2.243 -3.147) 4.346 1.833 ( 1.988 -2.243 3.147) 4.346 1.892 ( -2.727 -2.193 -3.325) 4.827 1.892 ( -2.727 -2.193 3.325) 4.827 2.024 ( -0.826 4.516 -0.960) 4.690 2.024 ( -0.826 4.516 0.960) 4.690 2.201 ( 0.718 6.327 -1.033) 6.451 2.201 ( 0.718 6.327 1.033) 6.451 2.415 ( 1.707 2.552 -2.173) 3.761 2.415 ( 1.707 2.552 2.173) 3.761 2.654 ( 18.230 0.551 -1.946) 18.342 2.654 ( 18.230 0.551 1.946) 18.342 2.966 ( -6.328 0.081 -2.349) 6.750 2.966 ( -6.328 0.081 2.349) 6.750 3.112 ( -4.173 -3.874 -0.389) 5.707 3.112 ( -4.173 -3.874 0.389) 5.707 3.248 ( 0.037 2.751 -1.295) 3.041 3.248 ( 0.037 2.751 1.295) 3.041 3.298 ( -2.078 -0.030 -2.728) 3.430 3.298 ( -2.078 -0.030 2.728) 3.430 3.401 ( -5.678 -0.991 -0.620) 5.797 3.401 ( -5.678 -0.991 0.620) 5.797 3.702 ( -0.427 1.912 -2.048) 2.834 3.702 ( -0.427 1.912 2.048) 2.834 3.819 ( 2.679 1.302 -2.893) 4.152 3.819 ( 2.679 1.302 2.893) 4.152 3.888 ( -0.783 -1.021 -2.899) 3.172 3.888 ( -0.783 -1.021 2.899) 3.172 3.932 ( -2.729 0.626 -2.461) 3.728 3.932 ( -2.729 0.626 2.461) 3.728 4.342 ( 0.463 3.835 -0.958) 3.980 4.342 ( 0.463 3.835 0.958) 3.980 4.534 ( 0.175 4.135 -1.262) 4.327 4.534 ( 0.175 4.135 1.262) 4.327 4.735 ( 0.587 -4.719 -1.380) 4.951 4.735 ( 0.587 -4.719 1.380) 4.951 4.822 ( -3.347 -4.177 -1.515) 5.563 4.822 ( -3.347 -4.177 1.515) 5.563 5.297 ( -0.307 -0.193 -0.292) 0.466 5.297 ( -0.307 -0.193 0.292) 0.466 5.510 ( 1.098 -3.008 -0.193) 3.208 5.510 ( 1.098 -3.008 0.193) 3.208 5.627 ( 9.878 -2.645 -0.624) 10.245 5.627 ( 9.878 -2.645 0.624) 10.245 5.815 ( -7.283 -2.294 -0.845) 7.682 5.815 ( -7.283 -2.294 0.845) 7.682 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.000 10.264 -0.190) 10.266 1.112 ( 0.000 10.264 0.190) 10.266 1.179 ( 0.000 -0.243 -1.405) 1.426 1.179 ( 0.000 -0.243 1.405) 1.426 1.229 ( 0.000 3.645 -0.747) 3.721 1.229 ( 0.000 3.645 0.747) 3.721 1.280 ( 0.000 0.995 -0.022) 0.995 1.280 ( 0.000 0.995 0.022) 0.995 1.375 ( 0.000 2.021 -2.357) 3.105 1.375 ( 0.000 2.021 2.357) 3.105 1.554 ( 0.000 -4.719 -3.170) 5.685 1.554 ( 0.000 -4.719 3.170) 5.685 1.605 ( 0.000 2.930 -3.266) 4.387 1.605 ( 0.000 2.930 3.266) 4.387 1.728 ( 0.000 -5.031 -2.969) 5.842 1.728 ( 0.000 -5.031 2.969) 5.842 1.847 ( 0.000 -2.849 -3.157) 4.253 1.847 ( 0.000 -2.849 3.157) 4.253 2.029 ( 0.000 -2.411 -0.968) 2.598 2.029 ( 0.000 -2.411 0.968) 2.598 2.139 ( 0.000 2.326 -1.026) 2.542 2.139 ( 0.000 2.326 1.026) 2.542 2.348 ( 0.000 5.616 -1.984) 5.956 2.348 ( 0.000 5.616 1.984) 5.956 2.446 ( 0.000 1.601 -3.619) 3.958 2.446 ( 0.000 1.601 3.619) 3.958 2.896 ( 0.000 -4.124 -3.184) 5.210 2.896 ( 0.000 -4.124 3.184) 5.210 3.150 ( 0.000 4.519 -2.426) 5.129 3.150 ( 0.000 4.519 2.426) 5.129 3.302 ( 0.000 3.448 -3.066) 4.614 3.302 ( 0.000 3.448 3.066) 4.614 3.460 ( 0.000 -1.111 -4.526) 4.660 3.460 ( 0.000 -1.111 4.526) 4.660 3.631 ( 0.000 -2.874 -8.106) 8.600 3.631 ( 0.000 -2.874 8.106) 8.600 3.755 ( 0.000 -3.818 -8.404) 9.231 3.755 ( 0.000 -3.818 8.404) 9.231 3.879 ( 0.000 3.291 -0.047) 3.291 3.879 ( 0.000 3.291 0.047) 3.291 3.892 ( 0.000 5.137 -0.628) 5.175 3.892 ( 0.000 5.137 0.628) 5.175 4.034 ( 0.000 4.228 -4.501) 6.175 4.034 ( 0.000 4.228 4.501) 6.175 4.392 ( 0.000 2.113 -2.745) 3.465 4.392 ( 0.000 2.113 2.745) 3.465 4.469 ( 0.000 -3.518 -1.401) 3.787 4.469 ( 0.000 -3.518 1.401) 3.787 4.701 ( 0.000 -0.574 -2.679) 2.740 4.701 ( 0.000 -0.574 2.679) 2.740 4.892 ( 0.000 -4.627 -4.119) 6.195 4.892 ( 0.000 -4.627 4.119) 6.195 5.211 ( 0.000 -3.307 -0.756) 3.392 5.211 ( 0.000 -3.307 0.756) 3.392 5.332 ( 0.000 0.500 -1.068) 1.180 5.332 ( 0.000 0.500 1.068) 1.180 5.438 ( 0.000 -1.725 -0.091) 1.727 5.438 ( 0.000 -1.725 0.091) 1.727 5.937 ( 0.000 -0.677 -0.426) 0.800 5.937 ( 0.000 -0.677 0.426) 0.800 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -3.387 4.424 -0.909) 5.645 1.090 ( -3.387 4.424 0.909) 5.645 1.174 ( 1.281 6.525 -0.519) 6.669 1.174 ( 1.281 6.525 0.519) 6.669 1.235 ( -0.363 2.868 -1.014) 3.063 1.235 ( -0.363 2.868 1.014) 3.063 1.298 ( 2.184 1.085 -1.692) 2.968 1.298 ( 2.184 1.085 1.692) 2.968 1.373 ( -0.235 0.588 -2.224) 2.313 1.373 ( -0.235 0.588 2.224) 2.313 1.525 ( -2.029 -2.219 -4.064) 5.055 1.525 ( -2.029 -2.219 4.064) 5.055 1.645 ( 2.886 1.559 -3.225) 4.600 1.645 ( 2.886 1.559 3.225) 4.600 1.730 ( 0.112 -3.314 -2.876) 4.390 1.730 ( 0.112 -3.314 2.876) 4.390 1.852 ( -0.345 -4.022 -3.962) 5.657 1.852 ( -0.345 -4.022 3.962) 5.657 2.072 ( 2.216 -0.439 -0.998) 2.469 2.072 ( 2.216 -0.439 0.998) 2.469 2.188 ( 5.688 -1.448 -4.017) 7.112 2.188 ( 5.688 -1.448 4.017) 7.112 2.357 ( 2.092 5.386 -1.932) 6.092 2.357 ( 2.092 5.386 1.932) 6.092 2.494 ( 4.563 2.790 -1.369) 5.521 2.494 ( 4.563 2.790 1.369) 5.521 2.913 ( 1.673 -3.595 -2.236) 4.552 2.913 ( 1.673 -3.595 2.236) 4.552 3.153 ( -0.303 3.767 -1.176) 3.958 3.153 ( -0.303 3.767 1.176) 3.958 3.302 ( -0.225 2.323 -2.302) 3.278 3.302 ( -0.225 2.323 2.302) 3.278 3.398 ( -4.596 -0.255 -4.839) 6.679 3.398 ( -4.596 -0.255 4.839) 6.679 3.626 ( -6.076 0.859 -3.493) 7.061 3.626 ( -6.076 0.859 3.493) 7.061 3.681 ( -3.755 -3.093 -4.367) 6.538 3.681 ( -3.755 -3.093 4.367) 6.538 3.829 ( -0.579 -0.454 -4.293) 4.355 3.829 ( -0.579 -0.454 4.293) 4.355 3.916 ( 0.596 5.422 -1.426) 5.638 3.916 ( 0.596 5.422 1.426) 5.638 4.012 ( -1.945 3.620 -3.337) 5.294 4.012 ( -1.945 3.620 3.337) 5.294 4.403 ( 0.676 2.342 -2.433) 3.444 4.403 ( 0.676 2.342 2.433) 3.444 4.484 ( 1.408 -3.767 -1.274) 4.219 4.484 ( 1.408 -3.767 1.274) 4.219 4.698 ( -0.129 -0.402 -2.152) 2.193 4.698 ( -0.129 -0.402 2.152) 2.193 4.833 ( -4.342 -3.906 -3.172) 6.646 4.833 ( -4.342 -3.906 3.172) 6.646 5.288 ( 2.209 -1.493 -0.453) 2.704 5.288 ( 2.209 -1.493 0.453) 2.704 5.369 ( 6.660 -1.243 -0.863) 6.830 5.369 ( 6.660 -1.243 0.863) 6.830 5.449 ( 1.242 -1.805 -0.225) 2.202 5.449 ( 1.242 -1.805 0.225) 2.202 5.898 ( -3.906 -0.925 -0.515) 4.046 5.898 ( -3.906 -0.925 0.515) 4.046 ======================= Grid point 174 (57/63) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -2.379 3.014 -0.497) 3.872 1.019 ( -2.379 3.014 0.497) 3.872 1.199 ( 0.196 4.743 -2.227) 5.243 1.199 ( 0.196 4.743 2.227) 5.243 1.228 ( 0.355 7.521 -2.267) 7.863 1.228 ( 0.355 7.521 2.267) 7.863 1.349 ( 1.369 -0.278 -1.046) 1.745 1.349 ( 1.369 -0.278 1.046) 1.745 1.375 ( 1.207 -1.350 -3.854) 4.258 1.375 ( 1.207 -1.350 3.854) 4.258 1.478 ( -2.351 -1.164 -2.562) 3.667 1.478 ( -2.351 -1.164 2.562) 3.667 1.698 ( 1.803 3.467 -0.793) 3.987 1.698 ( 1.803 3.467 0.793) 3.987 1.735 ( 0.493 -3.995 -3.082) 5.070 1.735 ( 0.493 -3.995 3.082) 5.070 1.824 ( -1.805 -3.793 -3.120) 5.232 1.824 ( -1.805 -3.793 3.120) 5.232 2.083 ( -0.195 1.021 -0.754) 1.284 2.083 ( -0.195 1.021 0.754) 1.284 2.288 ( 2.287 1.624 -0.970) 2.968 2.288 ( 2.287 1.624 0.970) 2.968 2.435 ( 2.926 -0.160 -2.300) 3.726 2.435 ( 2.926 -0.160 2.300) 3.726 2.682 ( 14.996 1.819 -1.239) 15.156 2.682 ( 14.996 1.819 1.239) 15.156 2.930 ( -3.160 -3.853 -2.431) 5.544 2.930 ( -3.160 -3.853 2.431) 5.544 3.085 ( -6.326 3.604 -1.699) 7.476 3.085 ( -6.326 3.604 1.699) 7.476 3.294 ( -0.416 -0.082 -1.239) 1.310 3.294 ( -0.416 -0.082 1.239) 1.310 3.329 ( -0.751 1.795 -3.526) 4.027 3.329 ( -0.751 1.795 3.526) 4.027 3.414 ( -8.202 4.330 -2.969) 9.738 3.414 ( -8.202 4.330 2.969) 9.738 3.676 ( 0.343 -4.049 -2.706) 4.882 3.676 ( 0.343 -4.049 2.706) 4.882 3.836 ( 0.409 -1.308 -2.396) 2.760 3.836 ( 0.409 -1.308 2.396) 2.760 3.923 ( 0.125 5.919 -0.451) 5.937 3.923 ( 0.125 5.919 0.451) 5.937 3.975 ( -1.185 3.132 -1.234) 3.569 3.975 ( -1.185 3.132 1.234) 3.569 4.411 ( 0.153 2.410 -0.955) 2.597 4.411 ( 0.153 2.410 0.955) 2.597 4.513 ( 1.003 -4.042 -0.622) 4.211 4.513 ( 1.003 -4.042 0.622) 4.211 4.705 ( 1.164 -0.585 -1.314) 1.850 4.705 ( 1.164 -0.585 1.314) 1.850 4.751 ( -3.367 -2.082 -1.532) 4.245 4.751 ( -3.367 -2.082 1.532) 4.245 5.294 ( -0.154 -0.078 -0.066) 0.184 5.294 ( -0.154 -0.078 0.066) 0.184 5.445 ( 0.469 -3.411 -0.308) 3.457 5.445 ( 0.469 -3.411 0.308) 3.457 5.588 ( 10.428 -1.284 -0.251) 10.510 5.588 ( 10.428 -1.284 0.251) 10.510 5.779 ( -7.853 -1.322 -0.529) 7.981 5.779 ( -7.853 -1.322 0.529) 7.981 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 -5.370 -0.402) 5.385 1.087 ( 0.000 -5.370 0.402) 5.385 1.177 ( 0.000 -8.777 -1.083) 8.844 1.177 ( 0.000 -8.777 1.083) 8.844 1.287 ( 0.000 2.191 -0.014) 2.191 1.287 ( 0.000 2.191 0.014) 2.191 1.325 ( 0.000 6.264 -2.285) 6.667 1.325 ( 0.000 6.264 2.285) 6.667 1.382 ( 0.000 -2.282 -1.336) 2.644 1.382 ( 0.000 -2.282 1.336) 2.644 1.477 ( 0.000 1.059 -0.738) 1.291 1.477 ( 0.000 1.059 0.738) 1.291 1.589 ( 0.000 -0.667 -3.798) 3.856 1.589 ( 0.000 -0.667 3.798) 3.856 1.753 ( 0.000 -0.101 -2.155) 2.157 1.753 ( 0.000 -0.101 2.155) 2.157 1.825 ( 0.000 2.792 -1.653) 3.245 1.825 ( 0.000 2.792 1.653) 3.245 1.976 ( 0.000 -2.383 -2.794) 3.673 1.976 ( 0.000 -2.383 2.794) 3.673 2.147 ( 0.000 -0.902 -1.216) 1.514 2.147 ( 0.000 -0.902 1.216) 1.514 2.390 ( 0.000 0.225 -1.030) 1.054 2.390 ( 0.000 0.225 1.030) 1.054 2.553 ( 0.000 6.445 -2.321) 6.851 2.553 ( 0.000 6.445 2.321) 6.851 2.839 ( 0.000 -1.829 -1.747) 2.529 2.839 ( 0.000 -1.829 1.747) 2.529 3.245 ( 0.000 4.435 -1.622) 4.722 3.245 ( 0.000 4.435 1.622) 4.722 3.364 ( 0.000 2.174 -2.069) 3.001 3.364 ( 0.000 2.174 2.069) 3.001 3.434 ( 0.000 -0.983 -0.505) 1.105 3.434 ( 0.000 -0.983 0.505) 1.105 3.542 ( 0.000 -4.035 -5.945) 7.185 3.542 ( 0.000 -4.035 5.945) 7.185 3.652 ( 0.000 -5.667 -0.315) 5.675 3.652 ( 0.000 -5.667 0.315) 5.675 3.935 ( 0.000 3.334 -0.718) 3.410 3.935 ( 0.000 3.334 0.718) 3.410 4.067 ( 0.000 8.813 -4.522) 9.905 4.067 ( 0.000 8.813 4.522) 9.905 4.121 ( 0.000 3.344 -3.620) 4.929 4.121 ( 0.000 3.344 3.620) 4.929 4.367 ( 0.000 -3.593 -3.417) 4.958 4.367 ( 0.000 -3.593 3.417) 4.958 4.434 ( 0.000 -0.495 -1.937) 1.999 4.434 ( 0.000 -0.495 1.937) 1.999 4.697 ( 0.000 0.282 -2.234) 2.251 4.697 ( 0.000 0.282 2.234) 2.251 4.802 ( 0.000 -4.218 -3.172) 5.278 4.802 ( 0.000 -4.218 3.172) 5.278 5.156 ( 0.000 -1.923 -0.564) 2.004 5.156 ( 0.000 -1.923 0.564) 2.004 5.344 ( 0.000 0.546 -1.802) 1.882 5.344 ( 0.000 0.546 1.802) 1.882 5.405 ( 0.000 -1.444 -1.015) 1.765 5.405 ( 0.000 -1.444 1.015) 1.765 5.928 ( 0.000 -0.254 -0.299) 0.393 5.928 ( 0.000 -0.254 0.299) 0.393 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.20 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 1.062 ( -1.964 -4.405 -0.583) 4.858 1.062 ( -1.964 -4.405 0.583) 4.858 1.168 ( -0.837 -7.982 -0.753) 8.061 1.168 ( -0.837 -7.982 0.753) 8.061 1.303 ( 1.119 3.303 -1.080) 3.651 1.303 ( 1.119 3.303 1.080) 3.651 1.345 ( 1.565 3.671 -1.850) 4.399 1.345 ( 1.565 3.671 1.850) 4.399 1.386 ( -0.102 0.205 -2.630) 2.640 1.386 ( -0.102 0.205 2.630) 2.640 1.480 ( 0.128 0.269 -1.389) 1.421 1.480 ( 0.128 0.269 1.389) 1.421 1.598 ( 1.164 -1.710 -3.867) 4.386 1.598 ( 1.164 -1.710 3.867) 4.386 1.750 ( -0.866 -1.964 -2.848) 3.566 1.750 ( -0.866 -1.964 2.848) 3.566 1.836 ( 1.102 4.662 -1.366) 4.981 1.836 ( 1.102 4.662 1.366) 4.981 2.029 ( 3.879 -3.323 -2.214) 5.568 2.029 ( 3.879 -3.323 2.214) 5.568 2.167 ( 3.586 -0.499 -1.441) 3.896 2.167 ( 3.586 -0.499 1.441) 3.896 2.402 ( 0.999 0.285 -1.576) 1.888 2.402 ( 0.999 0.285 1.576) 1.888 2.592 ( 3.827 5.422 -1.272) 6.757 2.592 ( 3.827 5.422 1.272) 6.757 2.857 ( 1.495 -2.096 -1.122) 2.809 2.857 ( 1.495 -2.096 1.122) 2.809 3.246 ( -0.469 4.667 -0.608) 4.729 3.246 ( -0.469 4.667 0.608) 4.729 3.333 ( -2.398 0.933 -1.675) 3.070 3.333 ( -2.398 0.933 1.675) 3.070 3.399 ( -3.314 0.399 -2.241) 4.020 3.399 ( -3.314 0.399 2.241) 4.020 3.548 ( 0.680 -4.108 -6.703) 7.891 3.548 ( 0.680 -4.108 6.703) 7.891 3.667 ( 0.175 -2.857 -2.886) 4.065 3.667 ( 0.175 -2.857 2.886) 4.065 3.826 ( -8.302 1.753 -2.154) 8.754 3.826 ( -8.302 1.753 2.154) 8.754 4.065 ( -0.380 7.461 -4.502) 8.722 4.065 ( -0.380 7.461 4.502) 8.722 4.093 ( -2.016 3.789 -2.903) 5.181 4.093 ( -2.016 3.789 2.903) 5.181 4.390 ( 1.846 -3.230 -3.304) 4.976 4.390 ( 1.846 -3.230 3.304) 4.976 4.437 ( 0.219 -0.760 -2.018) 2.167 4.437 ( 0.219 -0.760 2.018) 2.167 4.692 ( -0.529 -0.015 -1.218) 1.328 4.692 ( -0.529 -0.015 1.218) 1.328 4.761 ( -2.604 -3.286 -2.552) 4.908 4.761 ( -2.604 -3.286 2.552) 4.908 5.255 ( 5.840 -1.440 -0.517) 6.037 5.255 ( 5.840 -1.440 0.517) 6.037 5.352 ( 1.449 -0.588 -1.749) 2.346 5.352 ( 1.449 -0.588 1.749) 2.346 5.423 ( 2.760 -0.801 -1.009) 3.046 5.423 ( 2.760 -0.801 1.009) 3.046 5.885 ( -4.235 -0.392 -0.299) 4.264 5.885 ( -4.235 -0.392 0.299) 4.264 ======================= Grid point 184 (60/63) ======================= q-point: ( 0.40 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 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| 1.025 ( -1.256 -2.102 -0.303) 2.468 1.025 ( -1.256 -2.102 0.303) 2.468 1.156 ( -0.244 -7.414 -0.127) 7.419 1.156 ( -0.244 -7.414 0.127) 7.419 1.331 ( 1.568 2.070 -1.533) 3.016 1.331 ( 1.568 2.070 1.533) 3.016 1.359 ( -0.712 1.213 -0.811) 1.624 1.359 ( -0.712 1.213 0.811) 1.624 1.380 ( 0.081 2.731 -1.505) 3.119 1.380 ( 0.081 2.731 1.505) 3.119 1.474 ( -0.546 1.192 -0.778) 1.524 1.474 ( -0.546 1.192 0.778) 1.524 1.637 ( 2.384 -2.701 -3.193) 4.814 1.637 ( 2.384 -2.701 3.193) 4.814 1.711 ( -2.484 -3.938 -3.230) 5.667 1.711 ( -2.484 -3.938 3.230) 5.667 1.858 ( 0.749 6.231 -0.560) 6.301 1.858 ( 0.749 6.231 0.560) 6.301 2.067 ( 0.439 -2.736 -0.804) 2.885 2.067 ( 0.439 -2.736 0.804) 2.885 2.301 ( 5.866 0.726 -0.549) 5.936 2.301 ( 5.866 0.726 0.549) 5.936 2.421 ( 0.622 -1.110 -1.380) 1.877 2.421 ( 0.622 -1.110 1.380) 1.877 2.716 ( 8.435 1.605 -0.603) 8.608 2.716 ( 8.435 1.605 0.603) 8.608 2.863 ( -2.582 -2.463 -0.834) 3.665 2.863 ( -2.582 -2.463 0.834) 3.665 3.202 ( -3.162 5.741 -1.792) 6.795 3.202 ( -3.162 5.741 1.792) 6.795 3.265 ( -3.670 -1.029 -3.566) 5.220 3.265 ( -3.670 -1.029 3.566) 5.220 3.369 ( 1.312 1.936 -1.978) 3.063 3.369 ( 1.312 1.936 1.978) 3.063 3.512 ( -5.077 3.528 -2.653) 6.728 3.512 ( -5.077 3.528 2.653) 6.728 3.629 ( -0.517 0.375 -0.775) 1.004 3.629 ( -0.517 0.375 0.775) 1.004 3.747 ( -0.306 -6.819 -1.719) 7.039 3.747 ( -0.306 -6.819 1.719) 7.039 4.056 ( -0.266 5.828 -3.117) 6.614 4.056 ( -0.266 5.828 3.117) 6.614 4.061 ( -0.885 5.011 -2.704) 5.763 4.061 ( -0.885 5.011 2.704) 5.763 4.422 ( 1.017 -1.789 -2.426) 3.181 4.422 ( 1.017 -1.789 2.426) 3.181 4.440 ( 0.045 -2.262 -1.816) 2.901 4.440 ( 0.045 -2.262 1.816) 2.901 4.679 ( -0.559 -0.757 -0.310) 0.991 4.679 ( -0.559 -0.757 0.310) 0.991 4.726 ( -0.783 -1.502 -1.098) 2.019 4.726 ( -0.783 -1.502 1.098) 2.019 5.298 ( 0.229 0.615 -0.083) 0.662 5.298 ( 0.229 0.615 0.083) 0.662 5.378 ( 0.391 -3.029 -0.248) 3.065 5.378 ( 0.391 -3.029 0.248) 3.065 5.571 ( 9.975 -0.477 -0.030) 9.987 5.571 ( 9.975 -0.477 0.030) 9.987 5.760 ( -8.036 -0.591 -0.229) 8.061 5.760 ( -8.036 -0.591 0.229) 8.061 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 -0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 -0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 -0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 -0.000 -0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 -0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.711 ( 0.000 0.000 0.000) 0.000 4.711 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 -0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 -0.000 -0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.388 ( 0.000 0.000 0.000) 0.000 5.388 ( 0.000 0.000 0.000) 0.000 5.926 ( 0.000 0.000 0.000) 0.000 5.926 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -0.632 0.000 0.000) 0.632 1.012 ( -0.632 0.000 0.000) 0.632 1.049 ( -0.464 0.000 0.000) 0.464 1.049 ( -0.464 0.000 0.000) 0.464 1.326 ( 1.333 0.000 0.000) 1.333 1.326 ( 1.333 0.000 0.000) 1.333 1.358 ( 1.152 0.000 -0.000) 1.152 1.358 ( 1.152 0.000 0.000) 1.152 1.448 ( 2.295 -0.000 -0.000) 2.295 1.448 ( 2.295 0.000 0.000) 2.295 1.472 ( -2.103 0.000 -0.000) 2.103 1.472 ( -2.103 0.000 0.000) 2.103 1.584 ( 0.443 0.000 0.000) 0.443 1.584 ( 0.443 0.000 0.000) 0.443 1.721 ( -1.915 0.000 0.000) 1.915 1.721 ( -1.915 0.000 0.000) 1.915 1.922 ( 3.795 -0.000 0.000) 3.795 1.922 ( 3.795 0.000 0.000) 3.795 1.964 ( 1.182 0.000 0.000) 1.182 1.964 ( 1.182 0.000 0.000) 1.182 2.164 ( 4.531 0.000 0.000) 4.531 2.164 ( 4.531 0.000 0.000) 4.531 2.402 ( 0.780 0.000 0.000) 0.780 2.402 ( 0.780 0.000 0.000) 0.780 2.658 ( 2.639 0.000 0.000) 2.639 2.658 ( 2.639 0.000 0.000) 2.639 2.832 ( 1.012 0.000 0.000) 1.012 2.832 ( 1.012 0.000 0.000) 1.012 3.313 ( -0.407 0.000 -0.000) 0.407 3.313 ( -0.407 0.000 -0.000) 0.407 3.322 ( -2.797 0.000 0.000) 2.797 3.322 ( -2.797 -0.000 0.000) 2.797 3.429 ( -3.436 0.000 0.000) 3.436 3.429 ( -3.436 0.000 -0.000) 3.436 3.505 ( 2.700 0.000 0.000) 2.700 3.505 ( 2.700 0.000 0.000) 2.700 3.601 ( 2.138 0.000 0.000) 2.138 3.601 ( 2.138 0.000 0.000) 2.138 3.857 ( -10.496 0.000 0.000) 10.496 3.857 ( -10.496 0.000 0.000) 10.496 4.131 ( -1.322 0.000 -0.000) 1.322 4.131 ( -1.322 0.000 0.000) 1.322 4.169 ( -1.828 0.000 -0.000) 1.828 4.169 ( -1.828 0.000 0.000) 1.828 4.338 ( 2.652 0.000 -0.000) 2.652 4.338 ( 2.652 0.000 0.000) 2.652 4.428 ( -0.201 0.000 0.000) 0.201 4.428 ( -0.201 0.000 0.000) 0.201 4.706 ( -0.541 -0.000 -0.000) 0.541 4.706 ( -0.541 0.000 0.000) 0.541 4.709 ( -1.921 0.000 -0.000) 1.921 4.709 ( -1.921 0.000 0.000) 1.921 5.239 ( 6.876 0.000 0.000) 6.876 5.239 ( 6.876 0.000 0.000) 6.876 5.345 ( -0.487 0.000 0.000) 0.487 5.345 ( -0.487 0.000 0.000) 0.487 5.415 ( 3.664 0.000 0.000) 3.664 5.415 ( 3.664 0.000 0.000) 3.664 5.881 ( -4.354 0.000 0.000) 4.354 5.881 ( -4.354 0.000 0.000) 4.354 ======================= Grid point 198 (63/63) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.613 -0.000 0.000) 0.613 1.011 ( 0.613 0.000 0.000) 0.613 1.032 ( -1.168 0.000 0.000) 1.168 1.032 ( -1.168 0.000 0.000) 1.168 1.351 ( 1.194 0.000 0.000) 1.194 1.351 ( 1.194 0.000 0.000) 1.194 1.369 ( -0.337 0.000 0.000) 0.337 1.369 ( -0.337 0.000 0.000) 0.337 1.449 ( 0.263 0.000 0.000) 0.263 1.449 ( 0.263 0.000 0.000) 0.263 1.466 ( -0.617 -0.000 0.000) 0.617 1.466 ( -0.617 0.000 -0.000) 0.617 1.609 ( 2.175 0.000 0.000) 2.175 1.609 ( 2.175 0.000 0.000) 2.175 1.666 ( -3.128 0.000 0.000) 3.128 1.666 ( -3.128 0.000 0.000) 3.128 1.977 ( 1.366 -0.000 0.000) 1.366 1.977 ( 1.366 0.000 0.000) 1.366 1.984 ( 0.530 -0.000 -0.000) 0.530 1.984 ( 0.530 0.000 0.000) 0.530 2.315 ( 7.845 0.000 0.000) 7.845 2.315 ( 7.845 0.000 0.000) 7.845 2.404 ( -1.246 0.000 -0.000) 1.246 2.404 ( -1.246 0.000 0.000) 1.246 2.739 ( 5.584 0.000 0.000) 5.584 2.739 ( 5.584 0.000 0.000) 5.584 2.834 ( -1.963 0.000 0.000) 1.963 2.834 ( -1.963 0.000 0.000) 1.963 3.251 ( -3.151 0.000 -0.000) 3.151 3.251 ( -3.151 0.000 -0.000) 3.151 3.256 ( -3.499 -0.000 0.000) 3.499 3.256 ( -3.499 0.000 0.000) 3.499 3.437 ( 3.869 0.000 0.000) 3.869 3.437 ( 3.869 0.000 0.000) 3.869 3.533 ( -2.451 0.000 0.000) 2.451 3.533 ( -2.451 0.000 0.000) 2.451 3.630 ( 0.599 0.000 -0.000) 0.599 3.630 ( 0.599 0.000 0.000) 0.599 3.657 ( -5.384 0.000 -0.000) 5.384 3.657 ( -5.384 0.000 0.000) 5.384 4.117 ( 0.099 0.000 -0.000) 0.099 4.117 ( 0.099 0.000 0.000) 0.099 4.134 ( -1.425 0.000 0.000) 1.425 4.134 ( -1.425 0.000 0.000) 1.425 4.387 ( 1.978 0.000 0.000) 1.978 4.387 ( 1.978 0.000 0.000) 1.978 4.416 ( -0.949 0.000 0.000) 0.949 4.416 ( -0.949 0.000 0.000) 0.949 4.687 ( -0.261 -0.000 0.000) 0.261 4.687 ( -0.261 -0.000 0.000) 0.261 4.692 ( -0.635 0.000 -0.000) 0.635 4.692 ( -0.635 0.000 0.000) 0.635 5.317 ( 1.396 -0.000 0.000) 1.396 5.317 ( 1.396 0.000 0.000) 1.396 5.333 ( -0.614 -0.000 0.000) 0.614 5.333 ( -0.614 0.000 0.000) 0.614 5.567 ( 9.771 0.000 0.000) 9.771 5.567 ( 9.771 0.000 0.000) 9.771 5.754 ( -8.086 0.000 0.000) 8.086 5.754 ( -8.086 0.000 0.000) 8.086 =================== 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 3/14400 10.0 30.956 63.779 46.503 0.000 0.000 0.000 3/14400 20.0 7.066 20.401 10.333 0.000 0.000 0.000 3/14400 30.0 3.622 10.499 4.960 0.000 0.000 0.000 3/14400 40.0 2.452 6.754 3.132 0.000 0.000 0.000 3/14400 50.0 1.881 4.930 2.271 0.000 0.000 0.000 3/14400 60.0 1.544 3.883 1.783 0.000 0.000 0.000 3/14400 70.0 1.320 3.211 1.472 0.000 0.000 0.000 3/14400 80.0 1.158 2.743 1.256 0.000 0.000 0.000 3/14400 90.0 1.034 2.399 1.097 0.000 0.000 0.000 3/14400 100.0 0.936 2.135 0.975 0.000 0.000 0.000 3/14400 110.0 0.855 1.925 0.879 0.000 0.000 0.000 3/14400 120.0 0.788 1.753 0.800 0.000 0.000 0.000 3/14400 130.0 0.731 1.611 0.735 0.000 0.000 0.000 3/14400 140.0 0.682 1.490 0.679 0.000 0.000 0.000 3/14400 150.0 0.639 1.387 0.632 0.000 0.000 0.000 3/14400 160.0 0.601 1.297 0.591 0.000 0.000 0.000 3/14400 170.0 0.568 1.219 0.555 0.000 0.000 0.000 3/14400 180.0 0.538 1.150 0.523 0.000 0.000 0.000 3/14400 190.0 0.511 1.088 0.495 0.000 0.000 0.000 3/14400 200.0 0.486 1.032 0.469 0.000 0.000 0.000 3/14400 210.0 0.464 0.982 0.447 0.000 0.000 0.000 3/14400 220.0 0.444 0.937 0.426 0.000 0.000 0.000 3/14400 230.0 0.425 0.896 0.407 0.000 0.000 0.000 3/14400 240.0 0.408 0.858 0.390 0.000 0.000 0.000 3/14400 250.0 0.392 0.823 0.374 0.000 0.000 0.000 3/14400 260.0 0.378 0.791 0.360 0.000 0.000 0.000 3/14400 270.0 0.364 0.762 0.346 0.000 0.000 0.000 3/14400 280.0 0.352 0.734 0.334 0.000 0.000 0.000 3/14400 290.0 0.340 0.709 0.322 0.000 0.000 0.000 3/14400 300.0 0.329 0.685 0.311 0.000 0.000 0.000 3/14400 310.0 0.318 0.663 0.301 0.000 0.000 0.000 3/14400 320.0 0.309 0.642 0.292 0.000 0.000 0.000 3/14400 330.0 0.300 0.623 0.283 0.000 0.000 0.000 3/14400 340.0 0.291 0.604 0.274 0.000 0.000 0.000 3/14400 350.0 0.283 0.587 0.266 0.000 0.000 0.000 3/14400 360.0 0.275 0.570 0.259 0.000 0.000 0.000 3/14400 370.0 0.268 0.555 0.252 0.000 0.000 0.000 3/14400 380.0 0.261 0.540 0.245 0.000 0.000 0.000 3/14400 390.0 0.254 0.526 0.239 0.000 0.000 0.000 3/14400 400.0 0.248 0.513 0.233 0.000 0.000 0.000 3/14400 410.0 0.242 0.501 0.227 0.000 0.000 0.000 3/14400 420.0 0.237 0.489 0.222 0.000 0.000 0.000 3/14400 430.0 0.231 0.477 0.217 0.000 0.000 0.000 3/14400 440.0 0.226 0.467 0.212 0.000 0.000 0.000 3/14400 450.0 0.221 0.456 0.207 0.000 0.000 0.000 3/14400 460.0 0.216 0.446 0.202 0.000 0.000 0.000 3/14400 470.0 0.212 0.437 0.198 0.000 0.000 0.000 3/14400 480.0 0.208 0.428 0.194 0.000 0.000 0.000 3/14400 490.0 0.203 0.419 0.190 0.000 0.000 0.000 3/14400 500.0 0.199 0.411 0.186 0.000 0.000 0.000 3/14400 510.0 0.195 0.402 0.183 0.000 0.000 0.000 3/14400 520.0 0.192 0.395 0.179 0.000 0.000 0.000 3/14400 530.0 0.188 0.387 0.176 0.000 0.000 0.000 3/14400 540.0 0.185 0.380 0.172 0.000 0.000 0.000 3/14400 550.0 0.181 0.373 0.169 0.000 0.000 0.000 3/14400 560.0 0.178 0.367 0.166 0.000 0.000 0.000 3/14400 570.0 0.175 0.360 0.163 0.000 0.000 0.000 3/14400 580.0 0.172 0.354 0.161 0.000 0.000 0.000 3/14400 590.0 0.169 0.348 0.158 0.000 0.000 0.000 3/14400 600.0 0.166 0.342 0.155 0.000 0.000 0.000 3/14400 610.0 0.164 0.336 0.153 0.000 0.000 0.000 3/14400 620.0 0.161 0.331 0.150 0.000 0.000 0.000 3/14400 630.0 0.159 0.326 0.148 0.000 0.000 0.000 3/14400 640.0 0.156 0.321 0.145 0.000 0.000 0.000 3/14400 650.0 0.154 0.316 0.143 0.000 0.000 0.000 3/14400 660.0 0.152 0.311 0.141 0.000 0.000 0.000 3/14400 670.0 0.149 0.306 0.139 0.000 0.000 0.000 3/14400 680.0 0.147 0.302 0.137 0.000 0.000 0.000 3/14400 690.0 0.145 0.297 0.135 0.000 0.000 0.000 3/14400 700.0 0.143 0.293 0.133 0.000 0.000 0.000 3/14400 710.0 0.141 0.289 0.131 0.000 0.000 0.000 3/14400 720.0 0.139 0.285 0.129 0.000 0.000 0.000 3/14400 730.0 0.137 0.281 0.128 0.000 0.000 0.000 3/14400 740.0 0.135 0.277 0.126 0.000 0.000 0.000 3/14400 750.0 0.133 0.274 0.124 0.000 0.000 0.000 3/14400 760.0 0.132 0.270 0.122 0.000 0.000 0.000 3/14400 770.0 0.130 0.267 0.121 0.000 0.000 0.000 3/14400 780.0 0.128 0.263 0.119 0.000 0.000 0.000 3/14400 790.0 0.127 0.260 0.118 0.000 0.000 0.000 3/14400 800.0 0.125 0.257 0.116 0.000 0.000 0.000 3/14400 810.0 0.124 0.253 0.115 0.000 0.000 0.000 3/14400 820.0 0.122 0.250 0.114 0.000 0.000 0.000 3/14400 830.0 0.121 0.247 0.112 0.000 0.000 0.000 3/14400 840.0 0.119 0.244 0.111 0.000 0.000 0.000 3/14400 850.0 0.118 0.242 0.109 0.000 0.000 0.000 3/14400 860.0 0.117 0.239 0.108 0.000 0.000 0.000 3/14400 870.0 0.115 0.236 0.107 0.000 0.000 0.000 3/14400 880.0 0.114 0.233 0.106 0.000 0.000 0.000 3/14400 890.0 0.113 0.231 0.105 0.000 0.000 0.000 3/14400 900.0 0.111 0.228 0.103 0.000 0.000 0.000 3/14400 910.0 0.110 0.226 0.102 0.000 0.000 0.000 3/14400 920.0 0.109 0.223 0.101 0.000 0.000 0.000 3/14400 930.0 0.108 0.221 0.100 0.000 0.000 0.000 3/14400 940.0 0.107 0.218 0.099 0.000 0.000 0.000 3/14400 950.0 0.106 0.216 0.098 0.000 0.000 0.000 3/14400 960.0 0.104 0.214 0.097 0.000 0.000 0.000 3/14400 970.0 0.103 0.212 0.096 0.000 0.000 0.000 3/14400 980.0 0.102 0.210 0.095 0.000 0.000 0.000 3/14400 990.0 0.101 0.207 0.094 0.000 0.000 0.000 3/14400 1000.0 0.100 0.205 0.093 0.000 0.000 0.000 3/14400 Thermal conductivity related properties were written into "kappa-m5124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:00:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|