----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:18:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.846750009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.390478754999999 3.302306629999999 c 0.000000000000000 -5.390478754999999 3.302306629999999 Atomic positions (fractional): *1 Ba 0.50000000000000 0.94938031328247 0.94938031328247 137.327 2 Ba 0.00000000000000 0.94938031328247 0.94938031328247 137.327 *3 Sn 0.75000000000000 0.67622087071198 0.24967926583768 118.710 4 Sn 0.25000000000000 0.24967926583768 0.67622087071198 118.710 *5 Hg 0.75000000000000 0.33508577188568 0.67114696943060 200.590 6 Hg 0.25000000000000 0.67114696943060 0.33508577188568 200.590 *7 S 0.57887423435910 0.46682772600900 0.99561700616217 32.065 8 S 0.42112576564090 0.99561700616217 0.46682772600900 32.065 *9 S 0.75000000000000 0.76001067604939 0.65343770375769 32.065 10 S 0.25000000000000 0.65343770375769 0.76001067604939 32.065 11 S 0.92112576564090 0.46682772600900 0.99561700616217 32.065 12 S 0.07887423435910 0.99561700616217 0.46682772600900 32.065 *13 S 0.75000000000000 0.06247428182730 0.24909436959246 32.065 14 S 0.25000000000000 0.24909436959246 0.06247428182730 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.846750009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.780957509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.604613259999999 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.44938031328247 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.44938031328247 137.327 > 2 3 Ba 0.50000000000000 0.00000000000000 0.94938031328247 137.327 > 1 4 Ba 0.00000000000000 0.00000000000000 0.94938031328247 137.327 > 2 *5 Sn 0.75000000000000 0.71327080243715 0.96295006827483 118.710 > 3 6 Sn 0.25000000000000 0.28672919756285 0.96295006827483 118.710 > 4 7 Sn 0.75000000000000 0.21327080243715 0.46295006827483 118.710 > 3 8 Sn 0.25000000000000 0.78672919756285 0.46295006827483 118.710 > 4 *9 Hg 0.75000000000000 0.33196940122754 0.00311637065814 200.590 > 5 10 Hg 0.25000000000000 0.66803059877246 0.00311637065814 200.590 > 6 11 Hg 0.75000000000000 0.83196940122754 0.50311637065814 200.590 > 5 12 Hg 0.25000000000000 0.16803059877246 0.50311637065814 200.590 > 6 *13 S 0.57887423435910 0.23560535992341 0.23122236608559 32.065 > 7 14 S 0.42112576564090 0.76439464007658 0.23122236608559 32.065 > 8 *15 S 0.75000000000000 0.55328648614585 0.20672418990354 32.065 > 9 16 S 0.25000000000000 0.44671351385415 0.20672418990354 32.065 > 10 17 S 0.92112576564090 0.23560535992341 0.23122236608559 32.065 > 11 18 S 0.07887423435910 0.76439464007658 0.23122236608559 32.065 > 12 *19 S 0.75000000000000 0.40668995611742 0.65578432570988 32.065 > 13 20 S 0.25000000000000 0.59331004388258 0.65578432570988 32.065 > 14 21 S 0.57887423435910 0.73560535992342 0.73122236608559 32.065 > 7 22 S 0.42112576564090 0.26439464007658 0.73122236608559 32.065 > 8 23 S 0.75000000000000 0.05328648614585 0.70672418990354 32.065 > 9 24 S 0.25000000000000 0.94671351385415 0.70672418990354 32.065 > 10 25 S 0.92112576564090 0.73560535992342 0.73122236608559 32.065 > 11 26 S 0.07887423435910 0.26439464007658 0.73122236608559 32.065 > 12 27 S 0.75000000000000 0.90668995611742 0.15578432570988 32.065 > 13 28 S 0.25000000000000 0.09331004388258 0.15578432570988 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.846750009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.561915019999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.209226519999998 Atomic positions (fractional): *1 Ba 0.50000000000000 0.25000000000000 0.22469015664124 137.327 > 1 2 Ba 0.50000000000000 0.75000000000000 0.22469015664124 137.327 > 1 3 Ba 0.50000000000000 0.25000000000000 0.72469015664124 137.327 > 1 4 Ba 0.50000000000000 0.75000000000000 0.72469015664124 137.327 > 1 5 Ba 0.00000000000000 0.25000000000000 0.22469015664124 137.327 > 2 6 Ba 0.00000000000000 0.75000000000000 0.22469015664124 137.327 > 2 7 Ba 0.00000000000000 0.25000000000000 0.72469015664124 137.327 > 2 8 Ba 0.00000000000000 0.75000000000000 0.72469015664124 137.327 > 2 9 Ba 0.50000000000000 0.00000000000000 0.47469015664123 137.327 > 1 10 Ba 0.50000000000000 0.50000000000000 0.47469015664123 137.327 > 1 11 Ba 0.50000000000000 0.00000000000000 0.97469015664123 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.97469015664123 137.327 > 1 13 Ba 0.00000000000000 0.00000000000000 0.47469015664123 137.327 > 2 14 Ba 0.00000000000000 0.50000000000000 0.47469015664123 137.327 > 2 15 Ba 0.00000000000000 0.00000000000000 0.97469015664123 137.327 > 2 16 Ba 0.00000000000000 0.50000000000000 0.97469015664123 137.327 > 2 *17 Sn 0.75000000000000 0.35663540121858 0.48147503413741 118.710 > 3 18 Sn 0.75000000000000 0.85663540121858 0.48147503413741 118.710 > 3 19 Sn 0.75000000000000 0.35663540121858 0.98147503413741 118.710 > 3 20 Sn 0.75000000000000 0.85663540121858 0.98147503413741 118.710 > 3 21 Sn 0.25000000000000 0.14336459878142 0.48147503413741 118.710 > 4 22 Sn 0.25000000000000 0.64336459878142 0.48147503413741 118.710 > 4 23 Sn 0.25000000000000 0.14336459878142 0.98147503413741 118.710 > 4 24 Sn 0.25000000000000 0.64336459878142 0.98147503413741 118.710 > 4 25 Sn 0.75000000000000 0.10663540121857 0.23147503413741 118.710 > 3 26 Sn 0.75000000000000 0.60663540121857 0.23147503413741 118.710 > 3 27 Sn 0.75000000000000 0.10663540121857 0.73147503413741 118.710 > 3 28 Sn 0.75000000000000 0.60663540121857 0.73147503413741 118.710 > 3 29 Sn 0.25000000000000 0.39336459878142 0.23147503413741 118.710 > 4 30 Sn 0.25000000000000 0.89336459878142 0.23147503413741 118.710 > 4 31 Sn 0.25000000000000 0.39336459878142 0.73147503413741 118.710 > 4 32 Sn 0.25000000000000 0.89336459878142 0.73147503413741 118.710 > 4 *33 Hg 0.75000000000000 0.16598470061377 0.00155818532907 200.590 > 5 34 Hg 0.75000000000000 0.66598470061377 0.00155818532907 200.590 > 5 35 Hg 0.75000000000000 0.16598470061377 0.50155818532907 200.590 > 5 36 Hg 0.75000000000000 0.66598470061377 0.50155818532907 200.590 > 5 37 Hg 0.25000000000000 0.33401529938623 0.00155818532907 200.590 > 6 38 Hg 0.25000000000000 0.83401529938623 0.00155818532907 200.590 > 6 39 Hg 0.25000000000000 0.33401529938623 0.50155818532907 200.590 > 6 40 Hg 0.25000000000000 0.83401529938623 0.50155818532907 200.590 > 6 41 Hg 0.75000000000000 0.41598470061377 0.25155818532907 200.590 > 5 42 Hg 0.75000000000000 0.91598470061377 0.25155818532907 200.590 > 5 43 Hg 0.75000000000000 0.41598470061377 0.75155818532907 200.590 > 5 44 Hg 0.75000000000000 0.91598470061377 0.75155818532907 200.590 > 5 45 Hg 0.25000000000000 0.08401529938623 0.25155818532907 200.590 > 6 46 Hg 0.25000000000000 0.58401529938623 0.25155818532907 200.590 > 6 47 Hg 0.25000000000000 0.08401529938623 0.75155818532907 200.590 > 6 48 Hg 0.25000000000000 0.58401529938623 0.75155818532907 200.590 > 6 *49 S 0.57887423435910 0.11780267996171 0.11561118304279 32.065 > 7 50 S 0.57887423435910 0.61780267996171 0.11561118304279 32.065 > 7 51 S 0.57887423435910 0.11780267996171 0.61561118304279 32.065 > 7 52 S 0.57887423435910 0.61780267996171 0.61561118304279 32.065 > 7 53 S 0.42112576564090 0.38219732003829 0.11561118304279 32.065 > 8 54 S 0.42112576564090 0.88219732003829 0.11561118304279 32.065 > 8 55 S 0.42112576564090 0.38219732003829 0.61561118304279 32.065 > 8 56 S 0.42112576564090 0.88219732003829 0.61561118304279 32.065 > 8 *57 S 0.75000000000000 0.27664324307292 0.10336209495177 32.065 > 9 58 S 0.75000000000000 0.77664324307292 0.10336209495177 32.065 > 9 59 S 0.75000000000000 0.27664324307292 0.60336209495177 32.065 > 9 60 S 0.75000000000000 0.77664324307292 0.60336209495177 32.065 > 9 61 S 0.25000000000000 0.22335675692708 0.10336209495177 32.065 > 10 62 S 0.25000000000000 0.72335675692708 0.10336209495177 32.065 > 10 63 S 0.25000000000000 0.22335675692708 0.60336209495177 32.065 > 10 64 S 0.25000000000000 0.72335675692708 0.60336209495177 32.065 > 10 65 S 0.92112576564090 0.11780267996171 0.11561118304279 32.065 > 11 66 S 0.92112576564090 0.61780267996171 0.11561118304279 32.065 > 11 67 S 0.92112576564090 0.11780267996171 0.61561118304279 32.065 > 11 68 S 0.92112576564090 0.61780267996171 0.61561118304279 32.065 > 11 69 S 0.07887423435910 0.38219732003829 0.11561118304279 32.065 > 12 70 S 0.07887423435910 0.88219732003829 0.11561118304279 32.065 > 12 71 S 0.07887423435910 0.38219732003829 0.61561118304279 32.065 > 12 72 S 0.07887423435910 0.88219732003829 0.61561118304279 32.065 > 12 *73 S 0.75000000000000 0.20334497805871 0.32789216285494 32.065 > 13 74 S 0.75000000000000 0.70334497805871 0.32789216285494 32.065 > 13 75 S 0.75000000000000 0.20334497805871 0.82789216285494 32.065 > 13 76 S 0.75000000000000 0.70334497805871 0.82789216285494 32.065 > 13 77 S 0.25000000000000 0.29665502194129 0.32789216285494 32.065 > 14 78 S 0.25000000000000 0.79665502194129 0.32789216285494 32.065 > 14 79 S 0.25000000000000 0.29665502194129 0.82789216285494 32.065 > 14 80 S 0.25000000000000 0.79665502194129 0.82789216285494 32.065 > 14 81 S 0.57887423435910 0.36780267996171 0.36561118304279 32.065 > 7 82 S 0.57887423435910 0.86780267996171 0.36561118304279 32.065 > 7 83 S 0.57887423435910 0.36780267996171 0.86561118304279 32.065 > 7 84 S 0.57887423435910 0.86780267996171 0.86561118304279 32.065 > 7 85 S 0.42112576564090 0.13219732003829 0.36561118304279 32.065 > 8 86 S 0.42112576564090 0.63219732003829 0.36561118304279 32.065 > 8 87 S 0.42112576564090 0.13219732003829 0.86561118304279 32.065 > 8 88 S 0.42112576564090 0.63219732003829 0.86561118304279 32.065 > 8 89 S 0.75000000000000 0.02664324307292 0.35336209495177 32.065 > 9 90 S 0.75000000000000 0.52664324307292 0.35336209495177 32.065 > 9 91 S 0.75000000000000 0.02664324307292 0.85336209495177 32.065 > 9 92 S 0.75000000000000 0.52664324307292 0.85336209495177 32.065 > 9 93 S 0.25000000000000 0.47335675692708 0.35336209495177 32.065 > 10 94 S 0.25000000000000 0.97335675692708 0.35336209495177 32.065 > 10 95 S 0.25000000000000 0.47335675692708 0.85336209495177 32.065 > 10 96 S 0.25000000000000 0.97335675692708 0.85336209495177 32.065 > 10 97 S 0.92112576564090 0.36780267996171 0.36561118304279 32.065 > 11 98 S 0.92112576564090 0.86780267996171 0.36561118304279 32.065 > 11 99 S 0.92112576564090 0.36780267996171 0.86561118304279 32.065 > 11 100 S 0.92112576564090 0.86780267996171 0.86561118304279 32.065 > 11 101 S 0.07887423435910 0.13219732003829 0.36561118304279 32.065 > 12 102 S 0.07887423435910 0.63219732003829 0.36561118304279 32.065 > 12 103 S 0.07887423435910 0.13219732003829 0.86561118304279 32.065 > 12 104 S 0.07887423435910 0.63219732003829 0.86561118304279 32.065 > 12 105 S 0.75000000000000 0.45334497805871 0.07789216285494 32.065 > 13 106 S 0.75000000000000 0.95334497805871 0.07789216285494 32.065 > 13 107 S 0.75000000000000 0.45334497805871 0.57789216285494 32.065 > 13 108 S 0.75000000000000 0.95334497805871 0.57789216285494 32.065 > 13 109 S 0.25000000000000 0.04665502194129 0.07789216285494 32.065 > 14 110 S 0.25000000000000 0.54665502194129 0.07789216285494 32.065 > 14 111 S 0.25000000000000 0.04665502194129 0.57789216285494 32.065 > 14 112 S 0.25000000000000 0.54665502194129 0.57789216285494 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3235693 0.0000000 0.0000000 0.0000000 5.9085507 0.0000000 0.0000000 0.0000000 7.0803151 -------------------------- Born effective charges -------------------------- 1 Ba 3.0613946 -0.1032984 0.0000000 -0.2542614 2.7820429 0.0000000 0.0000000 0.0000000 2.2718841 2 Ba 3.0613946 0.1032984 0.0000000 0.2542614 2.7820429 0.0000000 0.0000000 0.0000000 2.2718841 3 Sn 2.2557762 0.0000000 0.0000000 0.0000000 3.2337891 -0.8232736 0.0000000 0.1976701 3.6439893 4 Sn 2.2557762 0.0000000 0.0000000 0.0000000 3.2337891 0.8232736 0.0000000 -0.1976701 3.6439893 5 Hg 1.6916414 0.0000000 0.0000000 0.0000000 2.3051475 0.2341124 0.0000000 -0.4235644 2.8134100 6 Hg 1.6916414 0.0000000 0.0000000 0.0000000 2.3051475 -0.2341124 0.0000000 0.4235644 2.8134100 7 S -1.9694874 -0.2057738 0.0767339 -0.1453995 -1.8392740 -0.0393037 -0.2791168 -0.0921750 -2.1118821 8 S -1.9694874 -0.2057738 -0.0767339 -0.1453995 -1.8392740 0.0393037 0.2791168 0.0921750 -2.1118821 9 S -1.4680815 0.0000000 0.0000000 0.0000000 -2.6800640 0.3524645 0.0000000 0.3024213 -2.0244249 10 S -1.4680815 0.0000000 0.0000000 0.0000000 -2.6800640 -0.3524645 0.0000000 -0.3024213 -2.0244249 11 S -1.9694874 0.2057738 -0.0767339 0.1453995 -1.8392740 -0.0393037 0.2791168 -0.0921750 -2.1118821 12 S -1.9694874 0.2057738 0.0767339 0.1453995 -1.8392740 0.0393037 -0.2791168 0.0921750 -2.1118821 13 S -1.6017559 0.0000000 0.0000000 0.0000000 -1.9623675 -0.0757173 0.0000000 -0.3752957 -2.4810942 14 S -1.6017559 0.0000000 0.0000000 0.0000000 -1.9623675 0.0757173 0.0000000 0.3752957 -2.4810942 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8592/8592 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1914 Number of blocks in projector: 1914 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: 516 Use submatrix version of eigh solver. (1) Block: 516 / 516 (2) Block: 250 / 516 (2) 242 eigenvectors found. (2) Block: 516 / 516 (2) 256 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 260 Use standard eigh solver. Tree of FC basis block matrices: - (1914, 1880), data: False |-- (260, 258), data: True |-- (268, 264), data: True |-- (290, 284), data: True |-- (290, 284), data: True |-- (290, 284), data: True |-- (516, 506), data: False |-- (516, 506), data: False |-- (516, 8), data: (516, 18) @ (18, 8) |-- (266, 256), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.185 Solver_block: 200 / 480 - Time: 3.236 Solver_block: 300 / 480 - Time: 4.373 Solver_block: 400 / 480 - Time: 3.856 Solver_block: 480 / 480 - Time: 2.822 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 17.793 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 8592/8592 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1914 Number of blocks in projector: 1914 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: 516 Use submatrix version of eigh solver. (1) Block: 516 / 516 (2) Block: 250 / 516 (2) 242 eigenvectors found. (2) Block: 516 / 516 (2) 256 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 506 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 260 Use standard eigh solver. Tree of FC basis block matrices: - (1914, 1880), data: False |-- (260, 258), data: True |-- (268, 264), data: True |-- (290, 284), data: True |-- (290, 284), data: True |-- (290, 284), data: True |-- (516, 506), data: False |-- (516, 506), data: False |-- (516, 8), data: (516, 18) @ (18, 8) |-- (266, 256), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:19:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:19:43]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.846750009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.390478754999999 3.302306629999999 c 0.000000000000000 -5.390478754999999 3.302306629999999 Atomic positions (fractional): 1 Ba 0.50000000000000 0.94938031328247 0.94938031328247 137.327 2 Ba 0.00000000000000 0.94938031328247 0.94938031328247 137.327 3 Sn 0.75000000000000 0.67622087071198 0.24967926583768 118.710 4 Sn 0.25000000000000 0.24967926583768 0.67622087071198 118.710 5 Hg 0.75000000000000 0.33508577188568 0.67114696943060 200.590 6 Hg 0.25000000000000 0.67114696943060 0.33508577188568 200.590 7 S 0.57887423435910 0.46682772600900 0.99561700616217 32.065 8 S 0.42112576564090 0.99561700616217 0.46682772600900 32.065 9 S 0.75000000000000 0.76001067604939 0.65343770375769 32.065 10 S 0.25000000000000 0.65343770375769 0.76001067604939 32.065 11 S 0.92112576564090 0.46682772600900 0.99561700616217 32.065 12 S 0.07887423435910 0.99561700616217 0.46682772600900 32.065 13 S 0.75000000000000 0.06247428182730 0.24909436959246 32.065 14 S 0.25000000000000 0.24909436959246 0.06247428182730 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.846750009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.561915019999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.209226519999998 Atomic positions (fractional): 1 Ba 0.50000000000000 0.25000000000000 0.22469015664124 137.327 > 1 2 Ba 0.50000000000000 0.75000000000000 0.22469015664124 137.327 > 1 3 Ba 0.50000000000000 0.25000000000000 0.72469015664124 137.327 > 1 4 Ba 0.50000000000000 0.75000000000000 0.72469015664124 137.327 > 1 5 Ba 0.00000000000000 0.25000000000000 0.22469015664124 137.327 > 5 6 Ba 0.00000000000000 0.75000000000000 0.22469015664124 137.327 > 5 7 Ba 0.00000000000000 0.25000000000000 0.72469015664124 137.327 > 5 8 Ba 0.00000000000000 0.75000000000000 0.72469015664124 137.327 > 5 9 Ba 0.50000000000000 0.00000000000000 0.47469015664123 137.327 > 1 10 Ba 0.50000000000000 0.50000000000000 0.47469015664123 137.327 > 1 11 Ba 0.50000000000000 0.00000000000000 0.97469015664123 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.97469015664123 137.327 > 1 13 Ba 0.00000000000000 0.00000000000000 0.47469015664123 137.327 > 5 14 Ba 0.00000000000000 0.50000000000000 0.47469015664123 137.327 > 5 15 Ba 0.00000000000000 0.00000000000000 0.97469015664123 137.327 > 5 16 Ba 0.00000000000000 0.50000000000000 0.97469015664123 137.327 > 5 17 Sn 0.75000000000000 0.35663540121858 0.48147503413741 118.710 > 17 18 Sn 0.75000000000000 0.85663540121858 0.48147503413741 118.710 > 17 19 Sn 0.75000000000000 0.35663540121858 0.98147503413741 118.710 > 17 20 Sn 0.75000000000000 0.85663540121858 0.98147503413741 118.710 > 17 21 Sn 0.25000000000000 0.14336459878142 0.48147503413741 118.710 > 21 22 Sn 0.25000000000000 0.64336459878142 0.48147503413741 118.710 > 21 23 Sn 0.25000000000000 0.14336459878142 0.98147503413741 118.710 > 21 24 Sn 0.25000000000000 0.64336459878142 0.98147503413741 118.710 > 21 25 Sn 0.75000000000000 0.10663540121857 0.23147503413741 118.710 > 17 26 Sn 0.75000000000000 0.60663540121857 0.23147503413741 118.710 > 17 27 Sn 0.75000000000000 0.10663540121857 0.73147503413741 118.710 > 17 28 Sn 0.75000000000000 0.60663540121857 0.73147503413741 118.710 > 17 29 Sn 0.25000000000000 0.39336459878142 0.23147503413741 118.710 > 21 30 Sn 0.25000000000000 0.89336459878142 0.23147503413741 118.710 > 21 31 Sn 0.25000000000000 0.39336459878142 0.73147503413741 118.710 > 21 32 Sn 0.25000000000000 0.89336459878142 0.73147503413741 118.710 > 21 33 Hg 0.75000000000000 0.16598470061377 0.00155818532907 200.590 > 33 34 Hg 0.75000000000000 0.66598470061377 0.00155818532907 200.590 > 33 35 Hg 0.75000000000000 0.16598470061377 0.50155818532907 200.590 > 33 36 Hg 0.75000000000000 0.66598470061377 0.50155818532907 200.590 > 33 37 Hg 0.25000000000000 0.33401529938623 0.00155818532907 200.590 > 37 38 Hg 0.25000000000000 0.83401529938623 0.00155818532907 200.590 > 37 39 Hg 0.25000000000000 0.33401529938623 0.50155818532907 200.590 > 37 40 Hg 0.25000000000000 0.83401529938623 0.50155818532907 200.590 > 37 41 Hg 0.75000000000000 0.41598470061377 0.25155818532907 200.590 > 33 42 Hg 0.75000000000000 0.91598470061377 0.25155818532907 200.590 > 33 43 Hg 0.75000000000000 0.41598470061377 0.75155818532907 200.590 > 33 44 Hg 0.75000000000000 0.91598470061377 0.75155818532907 200.590 > 33 45 Hg 0.25000000000000 0.08401529938623 0.25155818532907 200.590 > 37 46 Hg 0.25000000000000 0.58401529938623 0.25155818532907 200.590 > 37 47 Hg 0.25000000000000 0.08401529938623 0.75155818532907 200.590 > 37 48 Hg 0.25000000000000 0.58401529938623 0.75155818532907 200.590 > 37 49 S 0.57887423435910 0.11780267996171 0.11561118304279 32.065 > 49 50 S 0.57887423435910 0.61780267996171 0.11561118304279 32.065 > 49 51 S 0.57887423435910 0.11780267996171 0.61561118304279 32.065 > 49 52 S 0.57887423435910 0.61780267996171 0.61561118304279 32.065 > 49 53 S 0.42112576564090 0.38219732003829 0.11561118304279 32.065 > 53 54 S 0.42112576564090 0.88219732003829 0.11561118304279 32.065 > 53 55 S 0.42112576564090 0.38219732003829 0.61561118304279 32.065 > 53 56 S 0.42112576564090 0.88219732003829 0.61561118304279 32.065 > 53 57 S 0.75000000000000 0.27664324307292 0.10336209495177 32.065 > 57 58 S 0.75000000000000 0.77664324307292 0.10336209495177 32.065 > 57 59 S 0.75000000000000 0.27664324307292 0.60336209495177 32.065 > 57 60 S 0.75000000000000 0.77664324307292 0.60336209495177 32.065 > 57 61 S 0.25000000000000 0.22335675692708 0.10336209495177 32.065 > 61 62 S 0.25000000000000 0.72335675692708 0.10336209495177 32.065 > 61 63 S 0.25000000000000 0.22335675692708 0.60336209495177 32.065 > 61 64 S 0.25000000000000 0.72335675692708 0.60336209495177 32.065 > 61 65 S 0.92112576564090 0.11780267996171 0.11561118304279 32.065 > 65 66 S 0.92112576564090 0.61780267996171 0.11561118304279 32.065 > 65 67 S 0.92112576564090 0.11780267996171 0.61561118304279 32.065 > 65 68 S 0.92112576564090 0.61780267996171 0.61561118304279 32.065 > 65 69 S 0.07887423435910 0.38219732003829 0.11561118304279 32.065 > 69 70 S 0.07887423435910 0.88219732003829 0.11561118304279 32.065 > 69 71 S 0.07887423435910 0.38219732003829 0.61561118304279 32.065 > 69 72 S 0.07887423435910 0.88219732003829 0.61561118304279 32.065 > 69 73 S 0.75000000000000 0.20334497805871 0.32789216285494 32.065 > 73 74 S 0.75000000000000 0.70334497805871 0.32789216285494 32.065 > 73 75 S 0.75000000000000 0.20334497805871 0.82789216285494 32.065 > 73 76 S 0.75000000000000 0.70334497805871 0.82789216285494 32.065 > 73 77 S 0.25000000000000 0.29665502194129 0.32789216285494 32.065 > 77 78 S 0.25000000000000 0.79665502194129 0.32789216285494 32.065 > 77 79 S 0.25000000000000 0.29665502194129 0.82789216285494 32.065 > 77 80 S 0.25000000000000 0.79665502194129 0.82789216285494 32.065 > 77 81 S 0.57887423435910 0.36780267996171 0.36561118304279 32.065 > 49 82 S 0.57887423435910 0.86780267996171 0.36561118304279 32.065 > 49 83 S 0.57887423435910 0.36780267996171 0.86561118304279 32.065 > 49 84 S 0.57887423435910 0.86780267996171 0.86561118304279 32.065 > 49 85 S 0.42112576564090 0.13219732003829 0.36561118304279 32.065 > 53 86 S 0.42112576564090 0.63219732003829 0.36561118304279 32.065 > 53 87 S 0.42112576564090 0.13219732003829 0.86561118304279 32.065 > 53 88 S 0.42112576564090 0.63219732003829 0.86561118304279 32.065 > 53 89 S 0.75000000000000 0.02664324307292 0.35336209495177 32.065 > 57 90 S 0.75000000000000 0.52664324307292 0.35336209495177 32.065 > 57 91 S 0.75000000000000 0.02664324307292 0.85336209495177 32.065 > 57 92 S 0.75000000000000 0.52664324307292 0.85336209495177 32.065 > 57 93 S 0.25000000000000 0.47335675692708 0.35336209495177 32.065 > 61 94 S 0.25000000000000 0.97335675692708 0.35336209495177 32.065 > 61 95 S 0.25000000000000 0.47335675692708 0.85336209495177 32.065 > 61 96 S 0.25000000000000 0.97335675692708 0.85336209495177 32.065 > 61 97 S 0.92112576564090 0.36780267996171 0.36561118304279 32.065 > 65 98 S 0.92112576564090 0.86780267996171 0.36561118304279 32.065 > 65 99 S 0.92112576564090 0.36780267996171 0.86561118304279 32.065 > 65 100 S 0.92112576564090 0.86780267996171 0.86561118304279 32.065 > 65 101 S 0.07887423435910 0.13219732003829 0.36561118304279 32.065 > 69 102 S 0.07887423435910 0.63219732003829 0.36561118304279 32.065 > 69 103 S 0.07887423435910 0.13219732003829 0.86561118304279 32.065 > 69 104 S 0.07887423435910 0.63219732003829 0.86561118304279 32.065 > 69 105 S 0.75000000000000 0.45334497805871 0.07789216285494 32.065 > 73 106 S 0.75000000000000 0.95334497805871 0.07789216285494 32.065 > 73 107 S 0.75000000000000 0.45334497805871 0.57789216285494 32.065 > 73 108 S 0.75000000000000 0.95334497805871 0.57789216285494 32.065 > 73 109 S 0.25000000000000 0.04665502194129 0.07789216285494 32.065 > 77 110 S 0.25000000000000 0.54665502194129 0.07789216285494 32.065 > 77 111 S 0.25000000000000 0.04665502194129 0.57789216285494 32.065 > 77 112 S 0.25000000000000 0.54665502194129 0.57789216285494 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3235693 0.0000000 0.0000000 0.0000000 5.9085507 0.0000000 0.0000000 0.0000000 7.0803151 -------------------------- Born effective charges -------------------------- 1 Ba 3.0613946 -0.1032984 0.0000000 -0.2542614 2.7820429 0.0000000 0.0000000 0.0000000 2.2718841 2 Ba 3.0613946 0.1032984 0.0000000 0.2542614 2.7820429 0.0000000 0.0000000 0.0000000 2.2718841 3 Sn 2.2557762 0.0000000 0.0000000 0.0000000 3.2337891 -0.8232736 0.0000000 0.1976701 3.6439893 4 Sn 2.2557762 0.0000000 0.0000000 0.0000000 3.2337891 0.8232736 0.0000000 -0.1976701 3.6439893 5 Hg 1.6916414 0.0000000 0.0000000 0.0000000 2.3051475 0.2341124 0.0000000 -0.4235644 2.8134100 6 Hg 1.6916414 0.0000000 0.0000000 0.0000000 2.3051475 -0.2341124 0.0000000 0.4235644 2.8134100 7 S -1.9694874 -0.2057738 0.0767339 -0.1453995 -1.8392740 -0.0393037 -0.2791168 -0.0921750 -2.1118821 8 S -1.9694874 -0.2057738 -0.0767339 -0.1453995 -1.8392740 0.0393037 0.2791168 0.0921750 -2.1118821 9 S -1.4680815 0.0000000 0.0000000 0.0000000 -2.6800640 0.3524645 0.0000000 0.3024213 -2.0244249 10 S -1.4680815 0.0000000 0.0000000 0.0000000 -2.6800640 -0.3524645 0.0000000 -0.3024213 -2.0244249 11 S -1.9694874 0.2057738 -0.0767339 0.1453995 -1.8392740 -0.0393037 0.2791168 -0.0921750 -2.1118821 12 S -1.9694874 0.2057738 0.0767339 0.1453995 -1.8392740 0.0393037 -0.2791168 0.0921750 -2.1118821 13 S -1.6017559 0.0000000 0.0000000 0.0000000 -1.9623675 -0.0757173 0.0000000 -0.3752957 -2.4810942 14 S -1.6017559 0.0000000 0.0000000 0.0000000 -1.9623675 0.0757173 0.0000000 0.3752957 -2.4810942 ---------------------------------------------------------------------------- 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[ 17, 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[ 33, 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[ 57, 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[ 73, 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) 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 12:20:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:20:09]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.846750009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.390478754999999 3.302306629999999 c 0.000000000000000 -5.390478754999999 3.302306629999999 Atomic positions (fractional): 1 Ba 0.50000000000000 0.94938031328247 0.94938031328247 137.327 2 Ba 0.00000000000000 0.94938031328247 0.94938031328247 137.327 3 Sn 0.75000000000000 0.67622087071198 0.24967926583768 118.710 4 Sn 0.25000000000000 0.24967926583768 0.67622087071198 118.710 5 Hg 0.75000000000000 0.33508577188568 0.67114696943060 200.590 6 Hg 0.25000000000000 0.67114696943060 0.33508577188568 200.590 7 S 0.57887423435910 0.46682772600900 0.99561700616217 32.065 8 S 0.42112576564090 0.99561700616217 0.46682772600900 32.065 9 S 0.75000000000000 0.76001067604939 0.65343770375769 32.065 10 S 0.25000000000000 0.65343770375769 0.76001067604939 32.065 11 S 0.92112576564090 0.46682772600900 0.99561700616217 32.065 12 S 0.07887423435910 0.99561700616217 0.46682772600900 32.065 13 S 0.75000000000000 0.06247428182730 0.24909436959246 32.065 14 S 0.25000000000000 0.24909436959246 0.06247428182730 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.846750009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.561915019999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.209226519999998 Atomic positions (fractional): 1 Ba 0.50000000000000 0.25000000000000 0.22469015664124 137.327 > 1 2 Ba 0.50000000000000 0.75000000000000 0.22469015664124 137.327 > 1 3 Ba 0.50000000000000 0.25000000000000 0.72469015664124 137.327 > 1 4 Ba 0.50000000000000 0.75000000000000 0.72469015664124 137.327 > 1 5 Ba 0.00000000000000 0.25000000000000 0.22469015664124 137.327 > 5 6 Ba 0.00000000000000 0.75000000000000 0.22469015664124 137.327 > 5 7 Ba 0.00000000000000 0.25000000000000 0.72469015664124 137.327 > 5 8 Ba 0.00000000000000 0.75000000000000 0.72469015664124 137.327 > 5 9 Ba 0.50000000000000 0.00000000000000 0.47469015664123 137.327 > 1 10 Ba 0.50000000000000 0.50000000000000 0.47469015664123 137.327 > 1 11 Ba 0.50000000000000 0.00000000000000 0.97469015664123 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.97469015664123 137.327 > 1 13 Ba 0.00000000000000 0.00000000000000 0.47469015664123 137.327 > 5 14 Ba 0.00000000000000 0.50000000000000 0.47469015664123 137.327 > 5 15 Ba 0.00000000000000 0.00000000000000 0.97469015664123 137.327 > 5 16 Ba 0.00000000000000 0.50000000000000 0.97469015664123 137.327 > 5 17 Sn 0.75000000000000 0.35663540121858 0.48147503413741 118.710 > 17 18 Sn 0.75000000000000 0.85663540121858 0.48147503413741 118.710 > 17 19 Sn 0.75000000000000 0.35663540121858 0.98147503413741 118.710 > 17 20 Sn 0.75000000000000 0.85663540121858 0.98147503413741 118.710 > 17 21 Sn 0.25000000000000 0.14336459878142 0.48147503413741 118.710 > 21 22 Sn 0.25000000000000 0.64336459878142 0.48147503413741 118.710 > 21 23 Sn 0.25000000000000 0.14336459878142 0.98147503413741 118.710 > 21 24 Sn 0.25000000000000 0.64336459878142 0.98147503413741 118.710 > 21 25 Sn 0.75000000000000 0.10663540121857 0.23147503413741 118.710 > 17 26 Sn 0.75000000000000 0.60663540121857 0.23147503413741 118.710 > 17 27 Sn 0.75000000000000 0.10663540121857 0.73147503413741 118.710 > 17 28 Sn 0.75000000000000 0.60663540121857 0.73147503413741 118.710 > 17 29 Sn 0.25000000000000 0.39336459878142 0.23147503413741 118.710 > 21 30 Sn 0.25000000000000 0.89336459878142 0.23147503413741 118.710 > 21 31 Sn 0.25000000000000 0.39336459878142 0.73147503413741 118.710 > 21 32 Sn 0.25000000000000 0.89336459878142 0.73147503413741 118.710 > 21 33 Hg 0.75000000000000 0.16598470061377 0.00155818532907 200.590 > 33 34 Hg 0.75000000000000 0.66598470061377 0.00155818532907 200.590 > 33 35 Hg 0.75000000000000 0.16598470061377 0.50155818532907 200.590 > 33 36 Hg 0.75000000000000 0.66598470061377 0.50155818532907 200.590 > 33 37 Hg 0.25000000000000 0.33401529938623 0.00155818532907 200.590 > 37 38 Hg 0.25000000000000 0.83401529938623 0.00155818532907 200.590 > 37 39 Hg 0.25000000000000 0.33401529938623 0.50155818532907 200.590 > 37 40 Hg 0.25000000000000 0.83401529938623 0.50155818532907 200.590 > 37 41 Hg 0.75000000000000 0.41598470061377 0.25155818532907 200.590 > 33 42 Hg 0.75000000000000 0.91598470061377 0.25155818532907 200.590 > 33 43 Hg 0.75000000000000 0.41598470061377 0.75155818532907 200.590 > 33 44 Hg 0.75000000000000 0.91598470061377 0.75155818532907 200.590 > 33 45 Hg 0.25000000000000 0.08401529938623 0.25155818532907 200.590 > 37 46 Hg 0.25000000000000 0.58401529938623 0.25155818532907 200.590 > 37 47 Hg 0.25000000000000 0.08401529938623 0.75155818532907 200.590 > 37 48 Hg 0.25000000000000 0.58401529938623 0.75155818532907 200.590 > 37 49 S 0.57887423435910 0.11780267996171 0.11561118304279 32.065 > 49 50 S 0.57887423435910 0.61780267996171 0.11561118304279 32.065 > 49 51 S 0.57887423435910 0.11780267996171 0.61561118304279 32.065 > 49 52 S 0.57887423435910 0.61780267996171 0.61561118304279 32.065 > 49 53 S 0.42112576564090 0.38219732003829 0.11561118304279 32.065 > 53 54 S 0.42112576564090 0.88219732003829 0.11561118304279 32.065 > 53 55 S 0.42112576564090 0.38219732003829 0.61561118304279 32.065 > 53 56 S 0.42112576564090 0.88219732003829 0.61561118304279 32.065 > 53 57 S 0.75000000000000 0.27664324307292 0.10336209495177 32.065 > 57 58 S 0.75000000000000 0.77664324307292 0.10336209495177 32.065 > 57 59 S 0.75000000000000 0.27664324307292 0.60336209495177 32.065 > 57 60 S 0.75000000000000 0.77664324307292 0.60336209495177 32.065 > 57 61 S 0.25000000000000 0.22335675692708 0.10336209495177 32.065 > 61 62 S 0.25000000000000 0.72335675692708 0.10336209495177 32.065 > 61 63 S 0.25000000000000 0.22335675692708 0.60336209495177 32.065 > 61 64 S 0.25000000000000 0.72335675692708 0.60336209495177 32.065 > 61 65 S 0.92112576564090 0.11780267996171 0.11561118304279 32.065 > 65 66 S 0.92112576564090 0.61780267996171 0.11561118304279 32.065 > 65 67 S 0.92112576564090 0.11780267996171 0.61561118304279 32.065 > 65 68 S 0.92112576564090 0.61780267996171 0.61561118304279 32.065 > 65 69 S 0.07887423435910 0.38219732003829 0.11561118304279 32.065 > 69 70 S 0.07887423435910 0.88219732003829 0.11561118304279 32.065 > 69 71 S 0.07887423435910 0.38219732003829 0.61561118304279 32.065 > 69 72 S 0.07887423435910 0.88219732003829 0.61561118304279 32.065 > 69 73 S 0.75000000000000 0.20334497805871 0.32789216285494 32.065 > 73 74 S 0.75000000000000 0.70334497805871 0.32789216285494 32.065 > 73 75 S 0.75000000000000 0.20334497805871 0.82789216285494 32.065 > 73 76 S 0.75000000000000 0.70334497805871 0.82789216285494 32.065 > 73 77 S 0.25000000000000 0.29665502194129 0.32789216285494 32.065 > 77 78 S 0.25000000000000 0.79665502194129 0.32789216285494 32.065 > 77 79 S 0.25000000000000 0.29665502194129 0.82789216285494 32.065 > 77 80 S 0.25000000000000 0.79665502194129 0.82789216285494 32.065 > 77 81 S 0.57887423435910 0.36780267996171 0.36561118304279 32.065 > 49 82 S 0.57887423435910 0.86780267996171 0.36561118304279 32.065 > 49 83 S 0.57887423435910 0.36780267996171 0.86561118304279 32.065 > 49 84 S 0.57887423435910 0.86780267996171 0.86561118304279 32.065 > 49 85 S 0.42112576564090 0.13219732003829 0.36561118304279 32.065 > 53 86 S 0.42112576564090 0.63219732003829 0.36561118304279 32.065 > 53 87 S 0.42112576564090 0.13219732003829 0.86561118304279 32.065 > 53 88 S 0.42112576564090 0.63219732003829 0.86561118304279 32.065 > 53 89 S 0.75000000000000 0.02664324307292 0.35336209495177 32.065 > 57 90 S 0.75000000000000 0.52664324307292 0.35336209495177 32.065 > 57 91 S 0.75000000000000 0.02664324307292 0.85336209495177 32.065 > 57 92 S 0.75000000000000 0.52664324307292 0.85336209495177 32.065 > 57 93 S 0.25000000000000 0.47335675692708 0.35336209495177 32.065 > 61 94 S 0.25000000000000 0.97335675692708 0.35336209495177 32.065 > 61 95 S 0.25000000000000 0.47335675692708 0.85336209495177 32.065 > 61 96 S 0.25000000000000 0.97335675692708 0.85336209495177 32.065 > 61 97 S 0.92112576564090 0.36780267996171 0.36561118304279 32.065 > 65 98 S 0.92112576564090 0.86780267996171 0.36561118304279 32.065 > 65 99 S 0.92112576564090 0.36780267996171 0.86561118304279 32.065 > 65 100 S 0.92112576564090 0.86780267996171 0.86561118304279 32.065 > 65 101 S 0.07887423435910 0.13219732003829 0.36561118304279 32.065 > 69 102 S 0.07887423435910 0.63219732003829 0.36561118304279 32.065 > 69 103 S 0.07887423435910 0.13219732003829 0.86561118304279 32.065 > 69 104 S 0.07887423435910 0.63219732003829 0.86561118304279 32.065 > 69 105 S 0.75000000000000 0.45334497805871 0.07789216285494 32.065 > 73 106 S 0.75000000000000 0.95334497805871 0.07789216285494 32.065 > 73 107 S 0.75000000000000 0.45334497805871 0.57789216285494 32.065 > 73 108 S 0.75000000000000 0.95334497805871 0.57789216285494 32.065 > 73 109 S 0.25000000000000 0.04665502194129 0.07789216285494 32.065 > 77 110 S 0.25000000000000 0.54665502194129 0.07789216285494 32.065 > 77 111 S 0.25000000000000 0.04665502194129 0.57789216285494 32.065 > 77 112 S 0.25000000000000 0.54665502194129 0.57789216285494 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3235693 0.0000000 0.0000000 0.0000000 5.9085507 0.0000000 0.0000000 0.0000000 7.0803151 -------------------------- Born effective charges -------------------------- 1 Ba 3.0613946 -0.1032984 0.0000000 -0.2542614 2.7820429 0.0000000 0.0000000 0.0000000 2.2718841 2 Ba 3.0613946 0.1032984 0.0000000 0.2542614 2.7820429 0.0000000 0.0000000 0.0000000 2.2718841 3 Sn 2.2557762 0.0000000 0.0000000 0.0000000 3.2337891 -0.8232736 0.0000000 0.1976701 3.6439893 4 Sn 2.2557762 0.0000000 0.0000000 0.0000000 3.2337891 0.8232736 0.0000000 -0.1976701 3.6439893 5 Hg 1.6916414 0.0000000 0.0000000 0.0000000 2.3051475 0.2341124 0.0000000 -0.4235644 2.8134100 6 Hg 1.6916414 0.0000000 0.0000000 0.0000000 2.3051475 -0.2341124 0.0000000 0.4235644 2.8134100 7 S -1.9694874 -0.2057738 0.0767339 -0.1453995 -1.8392740 -0.0393037 -0.2791168 -0.0921750 -2.1118821 8 S -1.9694874 -0.2057738 -0.0767339 -0.1453995 -1.8392740 0.0393037 0.2791168 0.0921750 -2.1118821 9 S -1.4680815 0.0000000 0.0000000 0.0000000 -2.6800640 0.3524645 0.0000000 0.3024213 -2.0244249 10 S -1.4680815 0.0000000 0.0000000 0.0000000 -2.6800640 -0.3524645 0.0000000 -0.3024213 -2.0244249 11 S -1.9694874 0.2057738 -0.0767339 0.1453995 -1.8392740 -0.0393037 0.2791168 -0.0921750 -2.1118821 12 S -1.9694874 0.2057738 0.0767339 0.1453995 -1.8392740 0.0393037 -0.2791168 0.0921750 -2.1118821 13 S -1.6017559 0.0000000 0.0000000 0.0000000 -1.9623675 -0.0757173 0.0000000 -0.3752957 -2.4810942 14 S -1.6017559 0.0000000 0.0000000 0.0000000 -1.9623675 0.0757173 0.0000000 0.3752957 -2.4810942 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 9 9 ] 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: 0.57, Number of G-points: 309, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 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 0.683 ( 0.000 0.000 0.000) 0.000 0.696 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.832 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 5.439 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.797 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 8.429 ( 0.000 0.000 0.000) 0.000 8.437 ( 0.000 0.000 0.000) 0.000 9.377 ( 0.000 0.000 0.000) 0.000 9.404 ( 0.000 0.000 0.000) 0.000 9.662 ( 0.000 0.000 0.000) 0.000 9.783 ( 0.000 0.000 0.000) 0.000 9.824 ( 0.000 0.000 0.000) 0.000 10.073 ( 0.000 0.000 0.000) 0.000 10.983 ( 0.000 0.000 0.000) 0.000 11.042 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 14.167 0.000 0.000) 14.167 0.292 ( 15.314 0.000 0.000) 15.314 0.482 ( 16.839 0.000 0.000) 16.839 0.673 ( -1.088 0.000 0.000) 1.088 0.833 ( 4.211 0.000 0.000) 4.211 0.939 ( 8.195 0.000 0.000) 8.195 1.053 ( -12.611 0.000 0.000) 12.611 1.304 ( 1.620 0.000 0.000) 1.620 1.558 ( 12.442 0.000 0.000) 12.442 1.586 ( -7.472 0.000 0.000) 7.472 1.777 ( -3.895 0.000 0.000) 3.895 2.083 ( -0.191 0.000 0.000) 0.191 2.185 ( 2.854 0.000 0.000) 2.854 2.572 ( -4.443 0.000 0.000) 4.443 2.726 ( 2.322 0.000 0.000) 2.322 3.063 ( -5.101 0.000 0.000) 5.101 3.470 ( 0.436 0.000 0.000) 0.436 3.645 ( -6.195 0.000 0.000) 6.195 4.617 ( 1.714 0.000 0.000) 1.714 4.677 ( 1.444 0.000 0.000) 1.444 4.806 ( -0.250 0.000 0.000) 0.250 4.810 ( -1.352 0.000 0.000) 1.352 4.840 ( 0.137 0.000 0.000) 0.137 4.849 ( -0.259 0.000 0.000) 0.259 5.420 ( -0.268 0.000 0.000) 0.268 5.438 ( -0.412 0.000 0.000) 0.412 5.463 ( 1.848 0.000 0.000) 1.848 5.562 ( -1.048 0.000 0.000) 1.048 5.873 ( 7.734 0.000 0.000) 7.734 6.340 ( -1.305 0.000 0.000) 1.305 6.403 ( -3.140 0.000 0.000) 3.140 6.420 ( -0.622 0.000 0.000) 0.622 8.430 ( 0.097 0.000 0.000) 0.097 8.437 ( -0.066 0.000 0.000) 0.066 9.380 ( 0.276 0.000 0.000) 0.276 9.401 ( -0.256 0.000 0.000) 0.256 9.786 ( 0.296 0.000 0.000) 0.296 9.819 ( -0.546 0.000 0.000) 0.546 10.081 ( 0.732 0.000 0.000) 0.732 10.127 ( -0.459 0.000 0.000) 0.459 10.989 ( 0.546 0.000 0.000) 0.546 11.036 ( -0.627 0.000 0.000) 0.627 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 11.606 0.000 0.000) 11.606 0.553 ( 12.537 0.000 0.000) 12.537 0.638 ( -3.070 0.000 0.000) 3.070 0.648 ( 5.743 0.000 0.000) 5.743 0.758 ( -8.023 0.000 0.000) 8.023 0.821 ( -11.983 0.000 0.000) 11.983 1.306 ( 21.950 0.000 0.000) 21.950 1.353 ( 3.764 0.000 0.000) 3.764 1.451 ( -6.251 0.000 0.000) 6.251 1.633 ( -12.009 0.000 0.000) 12.009 1.788 ( 11.507 0.000 0.000) 11.507 1.980 ( -8.843 0.000 0.000) 8.843 2.308 ( 8.138 0.000 0.000) 8.138 2.457 ( -7.657 0.000 0.000) 7.657 2.799 ( 5.743 0.000 0.000) 5.743 2.933 ( -8.156 0.000 0.000) 8.156 3.487 ( 1.634 0.000 0.000) 1.634 3.540 ( -4.357 0.000 0.000) 4.357 4.657 ( 2.343 0.000 0.000) 2.343 4.689 ( -0.680 0.000 0.000) 0.680 4.793 ( -0.190 0.000 0.000) 0.190 4.799 ( -0.512 0.000 0.000) 0.512 4.840 ( 0.042 0.000 0.000) 0.042 4.843 ( -0.285 0.000 0.000) 0.285 5.420 ( 0.280 0.000 0.000) 0.280 5.428 ( -0.544 0.000 0.000) 0.544 5.500 ( 2.037 0.000 0.000) 2.037 5.535 ( -1.761 0.000 0.000) 1.761 6.052 ( 10.711 0.000 0.000) 10.711 6.239 ( -8.836 0.000 0.000) 8.836 6.386 ( 0.707 0.000 0.000) 0.707 6.404 ( -1.007 0.000 0.000) 1.007 8.432 ( 0.143 0.000 0.000) 0.143 8.435 ( -0.124 0.000 0.000) 0.124 9.386 ( 0.439 0.000 0.000) 0.439 9.395 ( -0.426 0.000 0.000) 0.426 9.794 ( 0.568 0.000 0.000) 0.568 9.806 ( -0.715 0.000 0.000) 0.715 10.097 ( 1.005 0.000 0.000) 1.005 10.115 ( -0.844 0.000 0.000) 0.844 11.002 ( 0.926 0.000 0.000) 0.926 11.021 ( -0.976 0.000 0.000) 0.976 ======================= Grid point 5 (4/75) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 0.000 8.074 9.726) 12.641 0.395 ( 0.000 8.925 16.180) 18.478 0.650 ( 0.000 -2.125 -1.923) 2.866 0.688 ( 0.000 11.353 27.688) 29.925 0.726 ( 0.000 1.884 2.773) 3.352 0.958 ( 0.000 0.592 5.619) 5.650 1.185 ( 0.000 2.731 -2.791) 3.905 1.399 ( 0.000 2.171 1.097) 2.433 1.448 ( 0.000 3.296 9.470) 10.027 1.615 ( 0.000 -6.181 2.290) 6.591 1.912 ( 0.000 9.444 3.562) 10.094 2.016 ( 0.000 1.083 -4.497) 4.626 2.279 ( 0.000 -0.287 6.363) 6.370 2.616 ( 0.000 -1.150 -2.379) 2.642 2.617 ( 0.000 7.580 -10.235) 12.736 3.145 ( 0.000 -0.795 4.339) 4.411 3.447 ( 0.000 -1.233 -4.705) 4.864 3.671 ( 0.000 0.991 -5.222) 5.315 4.532 ( 0.000 -3.206 -1.360) 3.482 4.583 ( 0.000 0.505 -7.303) 7.321 4.814 ( 0.000 -0.350 -0.573) 0.671 4.843 ( 0.000 -1.825 3.053) 3.557 4.889 ( 0.000 -1.457 4.757) 4.975 5.048 ( 0.000 8.863 -7.194) 11.416 5.165 ( 0.000 -0.428 -3.509) 3.535 5.335 ( 0.000 5.059 -9.410) 10.683 5.451 ( 0.000 1.330 0.298) 1.363 5.539 ( 0.000 13.183 -8.915) 15.914 5.800 ( 0.000 -3.007 3.645) 4.725 5.910 ( 0.000 3.087 6.068) 6.808 6.451 ( 0.000 0.585 2.765) 2.826 6.791 ( 0.000 -7.939 5.075) 9.423 8.438 ( 0.000 -0.452 0.816) 0.933 8.596 ( 0.000 4.589 -2.068) 5.033 9.411 ( 0.000 -1.946 2.041) 2.820 9.665 ( 0.000 -0.173 0.554) 0.581 9.674 ( 0.000 -6.828 3.801) 7.815 9.800 ( 0.000 -0.926 1.964) 2.171 9.896 ( 0.000 3.280 -2.366) 4.044 10.049 ( 0.000 -0.940 -2.190) 2.383 10.992 ( 0.000 2.303 -1.988) 3.042 11.302 ( 0.000 -1.949 -0.935) 2.162 ======================= Grid point 6 (5/75) ======================= q-point: ( 0.20 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 7.664 2.727 5.831) 10.009 0.477 ( 7.981 6.932 11.669) 15.745 0.642 ( -1.143 -1.247 -2.033) 2.645 0.701 ( 2.291 4.928 11.600) 12.809 0.916 ( 2.986 1.832 10.335) 10.913 0.974 ( 14.261 1.795 7.268) 16.107 1.111 ( -5.900 4.097 5.154) 8.841 1.356 ( -0.077 3.750 2.334) 4.418 1.549 ( -1.285 -4.772 2.582) 5.576 1.616 ( 6.757 2.137 3.421) 7.870 1.865 ( -4.359 6.765 3.935) 8.959 2.048 ( 1.553 1.552 -3.231) 3.906 2.259 ( -0.866 1.003 4.606) 4.793 2.558 ( -5.185 5.152 -6.856) 10.021 2.675 ( 4.804 -1.464 -2.190) 5.479 3.092 ( -5.722 -0.924 4.050) 7.071 3.430 ( -0.884 -1.163 -4.888) 5.102 3.606 ( -5.709 1.844 -4.852) 7.716 4.563 ( 2.366 -2.909 -2.665) 4.600 4.600 ( 1.421 0.044 -6.837) 6.983 4.811 ( -0.205 -0.663 -0.162) 0.713 4.850 ( 0.356 -1.718 2.874) 3.367 4.878 ( -1.161 -0.801 4.153) 4.386 4.945 ( -3.818 7.546 1.763) 8.639 5.276 ( 4.378 -5.585 -10.355) 12.553 5.366 ( 2.367 2.140 -6.668) 7.393 5.453 ( -0.100 0.950 0.464) 1.062 5.514 ( -1.795 8.359 -7.679) 11.491 5.890 ( 5.708 -3.743 -1.595) 7.010 5.994 ( 7.883 5.530 -1.640) 9.768 6.456 ( 0.684 0.491 3.807) 3.899 6.717 ( -6.654 -4.302 8.895) 11.912 8.439 ( 0.145 -0.365 0.986) 1.061 8.540 ( -3.831 4.866 2.004) 6.509 9.408 ( -0.298 -2.103 2.211) 3.066 9.498 ( -5.088 1.554 6.632) 8.502 9.782 ( 0.903 -1.001 -1.025) 1.694 9.822 ( 0.954 0.181 1.205) 1.548 9.963 ( 5.331 -3.396 -6.201) 8.855 10.055 ( 0.620 -0.823 -2.412) 2.623 10.995 ( 0.396 1.667 -1.377) 2.198 11.182 ( -8.010 1.756 4.759) 9.481 ======================= Grid point 7 (6/75) ======================= q-point: ( 0.40 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 5.174 -0.190 0.932) 5.260 0.595 ( -1.864 -0.276 -0.849) 2.067 0.645 ( 6.986 4.062 4.177) 9.098 0.736 ( 0.138 2.120 4.941) 5.379 0.865 ( -3.426 -0.463 12.544) 13.011 0.983 ( -4.301 5.718 13.223) 15.035 1.334 ( 10.259 -2.215 4.740) 11.516 1.429 ( 9.504 5.513 1.400) 11.076 1.465 ( -1.340 1.447 4.848) 5.234 1.700 ( -8.591 5.031 3.525) 10.561 1.831 ( 7.937 1.821 3.920) 9.037 1.994 ( -7.220 0.557 1.200) 7.340 2.308 ( 5.918 2.209 -1.552) 6.505 2.438 ( -7.401 2.887 -4.300) 9.033 2.783 ( 6.815 -1.845 -0.214) 7.063 2.948 ( -8.739 -0.264 2.522) 9.100 3.425 ( 0.154 -2.488 -6.298) 6.774 3.517 ( -2.886 3.538 -3.606) 5.818 4.601 ( 1.416 -1.929 -4.626) 5.208 4.619 ( 0.385 -0.476 -5.095) 5.132 4.808 ( -0.100 -1.084 0.583) 1.235 4.850 ( -0.210 -2.369 3.158) 3.954 4.857 ( -0.683 0.719 2.910) 3.075 4.914 ( -0.436 4.927 3.625) 6.132 5.326 ( 1.384 -5.246 -10.451) 11.775 5.402 ( 1.767 0.426 -3.408) 3.862 5.436 ( -1.637 0.219 -1.058) 1.962 5.492 ( -0.493 5.922 -6.373) 8.714 5.971 ( 2.623 -5.684 -4.503) 7.711 6.110 ( 3.606 6.593 -5.409) 9.259 6.488 ( 3.144 -0.160 7.569) 8.198 6.587 ( -6.571 -0.725 10.147) 12.111 8.443 ( 0.219 -0.104 1.251) 1.274 8.493 ( -1.275 3.863 2.490) 4.769 9.403 ( -0.174 -2.037 2.284) 3.065 9.452 ( -0.862 2.265 4.661) 5.254 9.789 ( 0.154 -0.818 -0.627) 1.042 9.825 ( -0.128 2.147 1.046) 2.392 10.023 ( 1.286 -4.385 -5.236) 6.949 10.068 ( 0.542 -0.702 -3.099) 3.223 11.007 ( 0.773 -0.098 0.004) 0.779 11.081 ( -2.941 3.156 3.131) 5.331 ======================= Grid point 10 (7/75) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.000 3.227 4.316) 5.389 0.600 ( 0.000 -0.847 -1.493) 1.717 0.694 ( 0.000 6.292 9.211) 11.155 0.853 ( 0.000 5.163 8.097) 9.603 0.910 ( 0.000 -0.535 2.902) 2.951 1.164 ( 0.000 0.512 6.542) 6.562 1.425 ( 0.000 9.926 23.146) 25.185 1.446 ( 0.000 2.704 1.414) 3.052 1.615 ( 0.000 -4.021 3.810) 5.539 1.634 ( 0.000 1.328 8.357) 8.462 1.960 ( 0.000 3.962 -3.240) 5.118 2.053 ( 0.000 6.570 1.683) 6.782 2.379 ( 0.000 0.709 4.283) 4.341 2.522 ( 0.000 4.972 -7.995) 9.415 2.564 ( 0.000 0.223 -2.222) 2.233 3.176 ( 0.000 -6.021 -1.109) 6.123 3.358 ( 0.000 1.724 -1.052) 2.019 3.595 ( 0.000 4.974 -7.032) 8.613 4.423 ( 0.000 -1.481 -7.592) 7.735 4.497 ( 0.000 -0.893 -3.392) 3.507 4.787 ( 0.000 -0.308 -2.329) 2.350 4.811 ( 0.000 -6.747 -4.673) 8.207 4.905 ( 0.000 -5.317 5.294) 7.503 4.996 ( 0.000 1.296 -4.993) 5.158 5.187 ( 0.000 5.297 2.992) 6.084 5.275 ( 0.000 7.808 -5.594) 9.606 5.476 ( 0.000 2.060 0.492) 2.118 5.523 ( 0.000 7.348 -5.516) 9.188 5.842 ( 0.000 -1.720 4.004) 4.358 6.011 ( 0.000 1.049 2.876) 3.061 6.519 ( 0.000 1.232 3.926) 4.114 6.792 ( 0.000 -4.511 2.602) 5.207 8.456 ( 0.000 0.145 1.422) 1.430 8.602 ( 0.000 2.557 -1.752) 3.100 9.424 ( 0.000 -2.818 2.334) 3.659 9.667 ( 0.000 0.014 -0.525) 0.525 9.677 ( 0.000 -0.227 1.164) 1.186 9.822 ( 0.000 -0.686 1.321) 1.488 9.897 ( 0.000 1.444 -0.415) 1.503 9.987 ( 0.000 -1.422 -3.529) 3.805 10.981 ( 0.000 1.364 -1.432) 1.978 11.255 ( 0.000 -2.047 -1.936) 2.818 ======================= Grid point 11 (8/75) ======================= q-point: ( 0.20 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 2.873 1.292 2.889) 4.275 0.598 ( -0.523 -0.561 -1.196) 1.421 0.717 ( 2.266 5.409 7.321) 9.381 0.850 ( -0.485 2.483 4.911) 5.525 1.021 ( 9.490 1.009 6.428) 11.506 1.166 ( 0.751 0.228 8.724) 8.759 1.420 ( -1.037 3.804 8.455) 9.329 1.459 ( 1.773 6.818 10.879) 12.960 1.585 ( 0.084 -0.928 7.630) 7.687 1.719 ( 6.113 0.972 5.530) 8.300 1.948 ( -1.224 3.637 0.061) 3.838 2.071 ( 1.487 6.276 0.789) 6.497 2.332 ( -3.583 1.662 2.829) 4.858 2.482 ( -3.669 4.089 -6.590) 8.580 2.638 ( 6.027 -0.186 -1.443) 6.200 3.125 ( -5.940 -5.318 -0.551) 7.992 3.332 ( -2.230 1.399 -1.902) 3.248 3.543 ( -4.236 5.568 -7.049) 9.931 4.448 ( 2.138 -1.569 -7.197) 7.670 4.512 ( 1.421 -0.598 -4.186) 4.461 4.785 ( -0.082 -0.895 -2.199) 2.375 4.817 ( 0.341 -6.269 -4.558) 7.758 4.899 ( -0.544 -5.262 5.544) 7.664 4.981 ( -1.062 1.940 -3.573) 4.202 5.203 ( 1.151 3.829 2.313) 4.620 5.292 ( 1.781 6.892 -6.627) 9.725 5.475 ( -0.679 1.941 0.181) 2.064 5.490 ( -2.257 5.739 -3.552) 7.117 5.877 ( 2.786 -1.942 2.871) 4.447 6.044 ( 3.067 2.026 0.360) 3.694 6.535 ( 1.910 0.889 4.316) 4.803 6.764 ( -3.046 -3.745 3.147) 5.763 8.461 ( 0.497 0.213 1.550) 1.641 8.583 ( -1.811 2.691 -0.864) 3.357 9.421 ( -0.204 -2.807 2.382) 3.687 9.591 ( -3.379 1.573 2.863) 4.700 9.744 ( 2.340 -0.978 -1.481) 2.937 9.838 ( 1.368 -0.259 -0.487) 1.475 9.897 ( 0.383 0.162 -0.390) 0.570 9.994 ( 0.599 -1.182 -3.373) 3.624 10.987 ( 0.683 0.897 -1.007) 1.512 11.209 ( -4.228 -0.624 -0.600) 4.316 ======================= Grid point 12 (9/75) ======================= q-point: ( 0.40 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 2.037 -0.066 1.816) 2.729 0.579 ( -1.423 -0.428 0.061) 1.487 0.762 ( 2.045 3.610 4.131) 5.855 0.836 ( -0.860 2.566 3.251) 4.230 1.107 ( 0.420 -0.968 16.170) 16.205 1.231 ( 3.884 2.438 9.620) 10.657 1.408 ( 0.215 2.496 3.161) 4.034 1.460 ( -1.617 1.137 1.299) 2.365 1.670 ( 7.741 3.544 9.446) 12.717 1.802 ( -0.328 -0.509 4.017) 4.063 1.943 ( 2.753 6.088 5.924) 8.929 2.069 ( -2.604 6.349 4.240) 8.066 2.305 ( 1.994 2.745 -1.218) 3.605 2.391 ( -5.763 3.241 -4.091) 7.775 2.762 ( 7.095 -2.031 0.115) 7.381 2.968 ( -9.305 -2.110 -1.838) 9.716 3.302 ( -0.809 0.262 -3.334) 3.440 3.484 ( -1.713 5.781 -6.292) 8.715 4.479 ( 0.893 -1.800 -6.349) 6.659 4.537 ( 0.947 0.303 -5.725) 5.810 4.786 ( 0.123 -0.959 -1.784) 2.029 4.818 ( -0.058 -6.297 -4.068) 7.496 4.888 ( -0.466 -5.402 5.861) 7.985 4.970 ( -0.210 1.969 -2.519) 3.205 5.219 ( 0.506 2.615 1.550) 3.082 5.328 ( 1.578 6.407 -9.082) 11.226 5.430 ( -2.127 2.422 0.235) 3.233 5.484 ( 0.096 3.110 -0.728) 3.195 5.917 ( 1.223 -3.296 2.665) 4.412 6.096 ( 1.788 3.572 -3.585) 5.367 6.594 ( 4.401 -0.290 4.890) 6.585 6.686 ( -5.055 -2.010 4.252) 6.904 8.471 ( 0.510 0.294 1.828) 1.920 8.551 ( -1.205 2.816 0.082) 3.064 9.418 ( -0.123 -2.731 2.430) 3.658 9.552 ( -1.012 2.366 3.619) 4.440 9.765 ( 0.369 -0.860 -0.821) 1.245 9.851 ( 0.096 1.269 -2.333) 2.657 9.915 ( 0.973 -2.280 -1.183) 2.747 10.003 ( 0.320 -0.923 -3.292) 3.434 11.004 ( 0.871 -0.472 0.012) 0.991 11.136 ( -2.726 1.758 0.257) 3.254 ======================= Grid point 15 (10/75) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 -0.411 0.861) 0.954 0.593 ( 0.000 1.111 0.113) 1.116 0.840 ( 0.000 2.404 3.229) 4.025 0.935 ( 0.000 0.091 1.306) 1.309 1.060 ( 0.000 5.225 8.179) 9.706 1.312 ( 0.000 1.842 8.447) 8.646 1.508 ( 0.000 3.858 2.156) 4.419 1.653 ( 0.000 -1.817 4.347) 4.711 1.686 ( 0.000 -0.856 1.942) 2.123 1.793 ( 0.000 -0.320 9.605) 9.610 2.067 ( 0.000 -0.538 -3.597) 3.637 2.104 ( 0.000 10.455 10.306) 14.681 2.387 ( 0.000 0.690 -6.592) 6.628 2.483 ( 0.000 2.208 1.466) 2.651 2.565 ( 0.000 3.170 -0.124) 3.172 3.025 ( 0.000 -5.384 -5.555) 7.736 3.413 ( 0.000 0.744 1.055) 1.291 3.558 ( 0.000 7.105 -3.414) 7.882 4.293 ( 0.000 -1.079 -5.832) 5.931 4.410 ( 0.000 -0.745 -5.877) 5.924 4.673 ( 0.000 -5.232 -2.260) 5.699 4.734 ( 0.000 -0.840 -2.854) 2.975 4.919 ( 0.000 -1.061 -3.842) 3.986 4.950 ( 0.000 -6.086 6.571) 8.956 5.206 ( 0.000 8.067 -7.033) 10.703 5.380 ( 0.000 4.464 7.022) 8.320 5.502 ( 0.000 3.735 -2.042) 4.257 5.508 ( 0.000 2.066 -0.970) 2.283 5.891 ( 0.000 -1.012 3.177) 3.334 6.028 ( 0.000 -0.234 -1.009) 1.035 6.600 ( 0.000 1.393 3.936) 4.175 6.781 ( 0.000 -3.270 0.706) 3.345 8.483 ( 0.000 0.417 1.320) 1.384 8.591 ( 0.000 1.124 -1.622) 1.973 9.435 ( 0.000 -2.186 2.186) 3.091 9.656 ( 0.000 0.777 -1.106) 1.351 9.701 ( 0.000 -0.083 1.771) 1.773 9.828 ( 0.000 -0.269 0.114) 0.292 9.904 ( 0.000 1.146 -0.552) 1.272 9.909 ( 0.000 -1.329 -3.741) 3.970 10.975 ( 0.000 0.842 -0.627) 1.049 11.203 ( 0.000 -1.645 -1.673) 2.346 ======================= Grid point 16 (11/75) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 1.913 -0.477 0.672) 2.082 0.594 ( 0.038 0.809 0.317) 0.870 0.841 ( 0.311 1.946 2.903) 3.509 0.911 ( -1.654 0.622 1.634) 2.407 1.180 ( 10.503 3.544 7.870) 13.595 1.328 ( 1.763 1.559 8.257) 8.586 1.510 ( -0.353 4.173 1.669) 4.509 1.589 ( -3.979 -0.013 5.538) 6.819 1.737 ( 2.556 -1.896 2.764) 4.216 1.802 ( 0.910 -1.769 6.638) 6.929 2.078 ( 1.765 0.439 -2.074) 2.759 2.130 ( 2.471 9.238 8.786) 12.986 2.382 ( -0.602 1.687 -4.717) 5.046 2.436 ( -3.511 3.535 1.107) 5.104 2.624 ( 4.762 1.603 -0.585) 5.058 2.992 ( -3.861 -5.190 -4.521) 7.892 3.392 ( -2.586 0.965 2.619) 3.805 3.491 ( -5.435 7.463 -5.869) 10.940 4.323 ( 2.666 -1.165 -5.762) 6.455 4.412 ( 0.085 -0.910 -6.396) 6.461 4.685 ( 1.126 -4.795 -1.793) 5.241 4.737 ( 0.228 -0.884 -2.724) 2.873 4.916 ( -0.221 -0.883 -3.716) 3.826 4.944 ( -0.619 -6.090 6.377) 8.840 5.215 ( 0.974 7.348 -6.908) 10.133 5.358 ( -2.206 3.870 4.105) 6.058 5.502 ( 0.141 3.655 0.480) 3.689 5.509 ( 0.066 2.242 0.351) 2.270 5.916 ( 2.237 -0.930 2.913) 3.789 6.039 ( 0.968 -0.137 -1.841) 2.085 6.611 ( 1.271 0.976 3.495) 3.845 6.762 ( -2.010 -2.874 0.817) 3.601 8.490 ( 0.666 0.436 1.348) 1.566 8.581 ( -0.986 1.175 -1.334) 2.032 9.434 ( -0.097 -2.126 2.225) 3.079 9.633 ( -1.598 0.998 0.546) 1.962 9.725 ( 1.729 -0.189 0.053) 1.740 9.815 ( -1.284 -0.513 -1.113) 1.775 9.904 ( 0.455 0.671 -0.482) 0.943 9.927 ( 1.151 -0.779 -2.882) 3.200 10.982 ( 0.774 0.501 -0.428) 1.016 11.181 ( -2.213 -0.955 -1.257) 2.718 ======================= Grid point 17 (12/75) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 1.476 -0.539 0.358) 1.611 0.590 ( -0.534 0.385 1.233) 1.398 0.855 ( 1.160 1.187 2.031) 2.623 0.881 ( -1.602 0.907 1.763) 2.549 1.349 ( 4.386 1.367 10.455) 11.419 1.386 ( 5.426 0.074 7.536) 9.287 1.481 ( -1.779 4.467 0.740) 4.865 1.525 ( -3.339 2.839 5.866) 7.322 1.763 ( 0.417 -2.681 3.158) 4.164 1.821 ( 0.790 -3.091 2.976) 4.363 2.136 ( 3.743 0.972 -1.781) 4.258 2.173 ( 1.193 6.545 5.600) 8.696 2.365 ( -1.081 5.614 0.071) 5.717 2.379 ( -1.954 3.314 1.813) 4.253 2.726 ( 6.380 -0.032 -2.829) 6.979 2.879 ( -7.743 -3.197 -1.185) 8.461 3.329 ( -2.658 2.848 1.867) 4.319 3.426 ( -1.460 5.502 -7.223) 9.197 4.368 ( 1.777 -1.192 -4.967) 5.408 4.409 ( -0.431 -1.214 -7.944) 8.048 4.706 ( 0.870 -3.994 -1.092) 4.231 4.740 ( 0.069 -0.883 -2.467) 2.621 4.914 ( -0.045 -0.745 -3.632) 3.707 4.932 ( -0.552 -6.279 6.214) 8.851 5.239 ( 1.375 6.698 -7.534) 10.174 5.312 ( -2.179 2.640 1.984) 3.956 5.507 ( 0.201 2.301 1.208) 2.606 5.511 ( 0.130 3.932 3.536) 5.290 5.952 ( 1.227 -1.335 3.456) 3.903 6.055 ( 0.543 0.359 -3.614) 3.672 6.649 ( 2.756 -0.236 2.242) 3.561 6.711 ( -3.182 -1.747 1.506) 3.930 8.504 ( 0.689 0.417 1.480) 1.685 8.561 ( -0.880 1.303 -0.977) 1.851 9.432 ( -0.059 -2.026 2.282) 3.052 9.611 ( -0.610 1.228 1.249) 1.855 9.753 ( 1.157 -0.005 -0.212) 1.176 9.790 ( -1.191 -0.956 -2.614) 3.027 9.914 ( 0.436 0.790 -0.304) 0.952 9.943 ( 0.486 -0.954 -2.571) 2.785 10.999 ( 0.783 -0.399 -0.018) 0.879 11.139 ( -1.649 0.468 -0.742) 1.868 ======================= Grid point 20 (13/75) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 -0.272 0.069) 0.280 0.609 ( 0.000 0.522 0.386) 0.649 0.858 ( 0.000 -0.550 -0.397) 0.679 0.979 ( 0.000 1.255 1.688) 2.104 1.189 ( 0.000 1.603 2.639) 3.088 1.418 ( 0.000 -0.023 2.371) 2.372 1.579 ( 0.000 2.250 1.257) 2.577 1.738 ( 0.000 1.738 5.655) 5.916 1.739 ( 0.000 1.455 4.240) 4.483 1.879 ( 0.000 -0.275 2.353) 2.369 1.955 ( 0.000 -3.413 -5.632) 6.586 2.173 ( 0.000 -1.378 -7.204) 7.335 2.380 ( 0.000 2.593 3.640) 4.469 2.584 ( 0.000 2.465 5.697) 6.208 2.596 ( 0.000 1.735 0.125) 1.739 2.911 ( 0.000 -1.909 -3.671) 4.138 3.393 ( 0.000 0.563 -2.091) 2.166 3.604 ( 0.000 2.502 0.748) 2.611 4.212 ( 0.000 -0.794 -2.244) 2.380 4.322 ( 0.000 -0.159 -2.901) 2.905 4.624 ( 0.000 -1.567 -0.100) 1.570 4.689 ( 0.000 -0.475 -1.303) 1.387 4.862 ( 0.000 -0.695 -1.522) 1.674 4.989 ( 0.000 -3.398 3.519) 4.891 5.173 ( 0.000 3.998 -3.726) 5.465 5.491 ( 0.000 1.467 -1.355) 1.997 5.515 ( 0.000 2.002 3.741) 4.243 5.525 ( 0.000 0.451 0.336) 0.562 5.921 ( 0.000 -0.560 1.282) 1.399 5.995 ( 0.000 -0.288 -1.618) 1.643 6.673 ( 0.000 1.403 2.602) 2.956 6.749 ( 0.000 -2.071 -0.928) 2.269 8.503 ( 0.000 0.207 0.468) 0.512 8.578 ( 0.000 0.267 -0.614) 0.670 9.449 ( 0.000 -0.752 1.090) 1.324 9.648 ( 0.000 0.276 -0.438) 0.517 9.732 ( 0.000 0.121 1.532) 1.537 9.824 ( 0.000 0.076 -0.292) 0.302 9.844 ( 0.000 -0.672 -2.287) 2.384 9.901 ( 0.000 0.329 -0.474) 0.577 10.975 ( 0.000 0.299 -0.076) 0.309 11.171 ( 0.000 -0.627 -0.645) 0.899 ======================= Grid point 21 (14/75) ======================= q-point: ( 0.20 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 1.735 -0.284 -0.015) 1.758 0.610 ( 0.088 0.394 0.414) 0.578 0.851 ( -0.598 -0.601 -0.569) 1.021 0.958 ( -1.476 0.972 1.639) 2.410 1.302 ( 10.073 1.508 2.791) 10.561 1.428 ( 1.067 -0.062 2.268) 2.507 1.562 ( -1.675 2.517 0.804) 3.129 1.717 ( -1.213 1.444 5.477) 5.793 1.778 ( 2.329 1.022 4.907) 5.527 1.861 ( -1.033 -1.232 1.752) 2.378 1.982 ( 2.564 -2.317 -4.578) 5.736 2.175 ( -0.301 -1.524 -7.524) 7.683 2.380 ( 0.616 2.453 2.963) 3.896 2.549 ( -2.460 3.290 4.428) 6.040 2.649 ( 3.986 1.341 1.002) 4.324 2.899 ( -1.296 -1.813 -2.494) 3.344 3.382 ( -0.995 0.649 -2.106) 2.418 3.518 ( -7.950 2.656 0.358) 8.390 4.238 ( 2.185 -0.867 -2.557) 3.474 4.323 ( 0.018 -0.272 -2.607) 2.621 4.644 ( 1.901 -1.330 0.008) 2.320 4.693 ( 0.372 -0.459 -1.281) 1.411 4.860 ( -0.112 -0.656 -1.519) 1.659 4.980 ( -0.907 -3.272 3.290) 4.728 5.181 ( 0.752 3.698 -3.504) 5.149 5.415 ( -4.528 1.151 0.267) 4.680 5.524 ( 0.013 0.564 0.221) 0.606 5.581 ( 3.477 2.195 2.707) 4.923 5.942 ( 1.957 -0.564 0.824) 2.197 6.000 ( 0.394 -0.385 -1.445) 1.547 6.670 ( -0.160 1.029 2.083) 2.329 6.736 ( -1.242 -1.726 -0.681) 2.233 8.509 ( 0.682 0.210 0.458) 0.848 8.572 ( -0.681 0.282 -0.526) 0.906 9.450 ( 0.007 -0.731 1.120) 1.337 9.639 ( -0.781 0.252 -0.150) 0.834 9.734 ( 0.166 -0.023 0.677) 0.698 9.796 ( -1.558 0.111 -0.697) 1.711 9.875 ( 1.853 -0.540 -1.344) 2.352 9.905 ( 0.368 0.304 -0.554) 0.732 10.982 ( 0.667 0.164 -0.049) 0.689 11.157 ( -1.365 -0.403 -0.525) 1.517 ======================= Grid point 22 (15/75) ======================= q-point: ( 0.40 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 1.031 -0.310 -0.187) 1.092 0.611 ( 0.027 0.194 0.629) 0.659 0.841 ( -0.337 -0.673 -1.029) 1.274 0.938 ( -0.554 0.718 1.800) 2.015 1.448 ( 2.535 2.421 0.672) 3.569 1.468 ( 2.463 -1.193 2.434) 3.662 1.555 ( 3.823 2.426 2.564) 5.204 1.662 ( -5.047 0.842 4.311) 6.690 1.812 ( 0.947 -0.066 5.667) 5.747 1.867 ( 1.219 -0.160 4.272) 4.446 2.045 ( 4.349 -1.967 -5.625) 7.377 2.136 ( -4.010 -2.176 -7.362) 8.662 2.419 ( 3.211 2.532 1.720) 4.436 2.495 ( -3.246 3.268 2.565) 5.272 2.724 ( 3.443 1.588 0.699) 3.856 2.865 ( -2.032 -1.134 0.773) 2.452 3.364 ( -0.882 0.472 -1.335) 1.668 3.381 ( -4.797 2.992 -1.497) 5.849 4.272 ( 1.166 -0.967 -3.480) 3.796 4.322 ( -0.104 -0.413 -1.705) 1.757 4.679 ( 1.359 -0.911 0.109) 1.640 4.699 ( 0.169 -0.419 -1.219) 1.300 4.858 ( -0.085 -0.626 -1.540) 1.665 4.963 ( -0.691 -3.214 3.037) 4.476 5.197 ( 0.704 3.370 -3.390) 4.832 5.348 ( -2.238 0.734 0.408) 2.390 5.525 ( 0.015 0.575 0.192) 0.607 5.627 ( 1.367 2.546 3.425) 4.481 5.980 ( 1.852 -0.605 -0.252) 1.964 6.002 ( -0.422 -0.526 -0.689) 0.964 6.670 ( 0.164 -0.037 0.586) 0.610 6.712 ( -1.063 -0.719 0.321) 1.323 8.525 ( 0.842 0.192 0.497) 0.996 8.556 ( -0.840 0.327 -0.442) 1.004 9.450 ( 0.004 -0.695 1.170) 1.361 9.627 ( -0.402 0.221 0.114) 0.473 9.735 ( -0.064 -0.371 -0.944) 1.016 9.777 ( -0.483 0.507 0.330) 0.774 9.901 ( 0.810 -0.562 -1.134) 1.502 9.911 ( 0.171 0.269 -0.613) 0.691 10.996 ( 0.591 -0.158 -0.006) 0.612 11.131 ( -1.022 0.059 -0.332) 1.076 ======================= Grid point 50 (16/75) ======================= q-point: ( 0.00 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 0.000 -0.000 8.223) 8.223 0.599 ( 0.000 -0.000 13.149) 13.149 0.618 ( 0.000 0.000 -3.018) 3.018 0.797 ( 0.000 -0.000 7.892) 7.892 0.924 ( 0.000 -0.000 3.055) 3.055 1.172 ( 0.000 -0.000 3.619) 3.619 1.298 ( 0.000 -0.000 32.386) 32.386 1.417 ( 0.000 -0.000 2.007) 2.007 1.621 ( 0.000 -0.000 11.385) 11.385 1.687 ( 0.000 -0.000 2.000) 2.000 1.917 ( 0.000 0.000 -6.082) 6.082 1.951 ( 0.000 -0.000 6.190) 6.190 2.372 ( 0.000 -0.000 4.749) 4.749 2.457 ( 0.000 0.000 -6.484) 6.484 2.566 ( 0.000 0.000 -3.723) 3.723 3.254 ( 0.000 -0.000 7.716) 7.716 3.347 ( 0.000 0.000 -7.338) 7.338 3.526 ( 0.000 0.000 -10.271) 10.271 4.435 ( 0.000 0.000 -8.715) 8.715 4.508 ( 0.000 0.000 -3.716) 3.716 4.844 ( 0.000 0.000 -0.386) 0.386 4.903 ( 0.000 0.000 -3.769) 3.769 4.927 ( 0.000 -0.000 3.713) 3.713 4.955 ( 0.000 0.000 -1.810) 1.810 5.114 ( 0.000 0.000 -1.665) 1.665 5.173 ( 0.000 0.000 -1.395) 1.395 5.423 ( 0.000 0.000 -0.212) 0.212 5.468 ( 0.000 0.000 -0.189) 0.189 5.864 ( 0.000 -0.000 2.890) 2.890 5.996 ( 0.000 -0.000 4.207) 4.207 6.505 ( 0.000 -0.000 4.093) 4.093 6.846 ( 0.000 -0.000 0.251) 0.251 8.461 ( 0.000 -0.000 1.146) 1.146 8.564 ( 0.000 0.000 -0.028) 0.028 9.463 ( 0.000 -0.000 2.669) 2.669 9.664 ( 0.000 0.000 -2.910) 2.910 9.680 ( 0.000 -0.000 1.101) 1.101 9.831 ( 0.000 -0.000 0.169) 0.169 9.882 ( 0.000 -0.000 0.628) 0.628 10.002 ( 0.000 0.000 -3.805) 3.805 10.965 ( 0.000 0.000 -0.558) 0.558 11.279 ( 0.000 0.000 -2.491) 2.491 ======================= Grid point 51 (17/75) ======================= q-point: ( 0.20 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 5.030 -0.000 4.016) 6.437 0.604 ( -0.782 0.000 -0.797) 1.117 0.643 ( 3.669 -0.000 9.296) 9.994 0.818 ( 0.256 -0.000 5.958) 5.963 1.021 ( 9.371 -0.000 4.987) 10.615 1.177 ( 0.514 -0.000 6.787) 6.806 1.345 ( 5.925 -0.000 28.700) 29.305 1.393 ( -1.518 -0.000 3.258) 3.595 1.623 ( -5.331 -0.000 2.731) 5.990 1.700 ( 7.251 -0.000 8.240) 10.976 1.931 ( -2.361 -0.000 6.664) 7.069 1.968 ( 3.999 0.000 -4.613) 6.105 2.314 ( -4.527 -0.000 2.529) 5.186 2.429 ( -3.027 0.000 -5.786) 6.530 2.644 ( 6.764 0.000 -2.062) 7.072 3.190 ( -7.493 -0.000 6.631) 10.006 3.339 ( -0.496 0.000 -6.811) 6.829 3.458 ( -5.471 0.000 -9.868) 11.283 4.465 ( 2.571 0.000 -8.188) 8.582 4.518 ( 0.770 0.000 -4.419) 4.486 4.844 ( 0.085 0.000 -0.384) 0.394 4.865 ( -1.986 0.000 -1.197) 2.319 4.942 ( 0.466 -0.000 3.219) 3.252 4.954 ( -0.173 0.000 -0.701) 0.722 5.169 ( 4.060 0.000 -6.147) 7.367 5.183 ( 1.030 0.000 -2.849) 3.029 5.424 ( 0.123 0.000 -0.037) 0.128 5.457 ( -1.060 -0.000 0.151) 1.071 5.904 ( 3.914 -0.000 1.100) 4.066 6.013 ( 1.405 -0.000 2.903) 3.225 6.526 ( 2.352 -0.000 4.528) 5.102 6.808 ( -4.016 -0.000 1.613) 4.328 8.466 ( 0.494 -0.000 1.302) 1.393 8.543 ( -1.935 -0.000 0.991) 2.174 9.465 ( 0.244 -0.000 2.776) 2.787 9.564 ( -4.808 -0.000 2.489) 5.414 9.761 ( 2.941 0.000 -2.190) 3.666 9.824 ( -0.655 0.000 -0.003) 0.655 9.912 ( 2.964 0.000 -1.729) 3.431 10.003 ( -0.006 0.000 -3.856) 3.856 10.978 ( 1.491 0.000 -0.265) 1.515 11.213 ( -5.958 0.000 -0.086) 5.959 ======================= Grid point 52 (18/75) ======================= q-point: ( 0.40 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 2.420 -0.000 1.454) 2.823 0.582 ( -1.491 0.000 -0.396) 1.543 0.724 ( 4.562 -0.000 6.320) 7.794 0.794 ( -2.692 -0.000 4.236) 5.019 1.149 ( 3.677 -0.000 14.773) 15.223 1.182 ( -0.396 -0.000 14.212) 14.218 1.391 ( 1.743 -0.000 0.837) 1.933 1.444 ( -1.684 -0.000 1.897) 2.536 1.624 ( 10.337 -0.000 16.176) 19.197 1.805 ( -3.384 -0.000 10.165) 10.714 1.889 ( 3.862 -0.000 4.099) 5.632 1.993 ( -2.985 0.000 -0.612) 3.048 2.270 ( 1.456 0.000 -1.097) 1.823 2.349 ( -5.305 0.000 -4.054) 6.677 2.790 ( 9.259 0.000 -0.617) 9.280 2.992 ( -12.234 -0.000 2.140) 12.420 3.342 ( 1.023 0.000 -6.474) 6.555 3.379 ( -2.966 0.000 -7.242) 7.826 4.508 ( 1.732 0.000 -7.040) 7.250 4.525 ( -0.165 0.000 -5.696) 5.699 4.845 ( -0.036 0.000 -0.430) 0.432 4.846 ( -0.280 0.000 -0.594) 0.657 4.946 ( 0.097 -0.000 2.930) 2.932 4.949 ( -0.252 -0.000 1.453) 1.475 5.207 ( 1.302 0.000 -5.767) 5.912 5.216 ( 0.754 0.000 -7.787) 7.824 5.427 ( 0.299 -0.000 0.326) 0.443 5.437 ( -0.848 -0.000 0.538) 1.004 5.981 ( 3.746 0.000 -0.761) 3.822 6.024 ( -0.729 -0.000 0.283) 0.782 6.597 ( 5.348 -0.000 5.013) 7.330 6.709 ( -6.244 -0.000 3.945) 7.386 8.480 ( 1.078 -0.000 1.673) 1.990 8.506 ( -1.795 -0.000 1.838) 2.569 9.474 ( 0.813 -0.000 3.082) 3.187 9.501 ( -2.220 -0.000 3.379) 4.043 9.793 ( 1.037 0.000 -0.978) 1.426 9.810 ( -0.836 0.000 -0.374) 0.916 9.967 ( 2.445 0.000 -4.010) 4.697 9.996 ( -0.852 0.000 -4.084) 4.172 11.022 ( 3.298 -0.000 0.561) 3.345 11.102 ( -5.428 -0.000 1.301) 5.582 ======================= Grid point 55 (19/75) ======================= q-point: ( 0.00 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 0.303 3.047) 3.062 0.573 ( 0.000 0.407 -1.830) 1.875 0.776 ( 0.000 2.469 6.135) 6.613 0.941 ( 0.000 -0.305 0.014) 0.305 0.985 ( 0.000 1.966 11.873) 12.035 1.301 ( 0.000 -0.181 11.121) 11.122 1.457 ( 0.000 1.011 2.184) 2.407 1.705 ( 0.000 -2.175 2.198) 3.092 1.731 ( 0.000 -3.084 3.976) 5.032 1.792 ( 0.000 0.420 11.149) 11.157 1.906 ( 0.000 7.074 12.119) 14.032 2.050 ( 0.000 1.377 2.736) 3.063 2.368 ( 0.000 0.767 -4.504) 4.569 2.440 ( 0.000 1.386 2.425) 2.793 2.517 ( 0.000 1.218 -1.922) 2.276 3.172 ( 0.000 -7.957 -6.895) 10.529 3.351 ( 0.000 6.380 -7.421) 9.786 3.446 ( 0.000 2.113 6.158) 6.511 4.307 ( 0.000 -0.317 -5.806) 5.815 4.425 ( 0.000 -0.489 -5.642) 5.663 4.780 ( 0.000 -3.881 -2.226) 4.474 4.793 ( 0.000 -6.078 -6.803) 9.122 4.881 ( 0.000 4.527 -4.403) 6.315 4.966 ( 0.000 5.563 -4.351) 7.062 5.146 ( 0.000 -3.244 6.138) 6.942 5.285 ( 0.000 4.311 8.132) 9.204 5.437 ( 0.000 1.338 0.626) 1.477 5.482 ( 0.000 1.008 1.228) 1.589 5.907 ( 0.000 -0.497 2.564) 2.611 6.027 ( 0.000 0.159 -0.614) 0.634 6.580 ( 0.000 0.516 4.157) 4.189 6.834 ( 0.000 -1.525 -0.655) 1.660 8.480 ( 0.000 -0.030 1.242) 1.242 8.569 ( 0.000 0.765 -0.170) 0.783 9.493 ( 0.000 -2.560 2.340) 3.469 9.632 ( 0.000 1.325 -1.667) 2.130 9.703 ( 0.000 -0.086 1.674) 1.676 9.829 ( 0.000 0.125 -0.555) 0.569 9.883 ( 0.000 0.641 -0.542) 0.840 9.928 ( 0.000 -0.479 -4.420) 4.446 10.964 ( 0.000 0.234 0.222) 0.322 11.230 ( 0.000 -0.742 -2.664) 2.765 ======================= Grid point 56 (20/75) ======================= q-point: ( 0.20 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 2.206 -0.093 1.880) 2.900 0.578 ( 0.406 0.490 -1.110) 1.279 0.789 ( 1.330 2.006 5.506) 6.009 0.900 ( -2.019 0.559 2.319) 3.125 1.137 ( 12.038 0.792 8.625) 14.830 1.317 ( 1.987 0.031 9.141) 9.354 1.459 ( -0.127 0.667 4.555) 4.606 1.605 ( -6.294 -0.772 2.577) 6.844 1.794 ( 3.011 -3.442 8.554) 9.700 1.847 ( 4.751 -1.361 7.541) 9.017 1.938 ( 3.373 6.317 9.241) 11.691 2.049 ( -0.012 2.638 2.867) 3.896 2.346 ( -3.308 0.616 -0.615) 3.420 2.370 ( -3.414 2.643 -0.605) 4.359 2.607 ( 6.567 0.245 -2.235) 6.941 3.137 ( -4.894 -8.371 -6.670) 11.769 3.319 ( -3.946 8.609 -6.626) 11.558 3.375 ( -4.578 0.789 5.370) 7.101 4.341 ( 3.001 -0.489 -5.698) 6.458 4.428 ( 0.201 -0.496 -5.802) 5.826 4.778 ( -0.059 -3.800 -2.342) 4.465 4.801 ( 0.578 -5.610 -6.029) 8.255 4.877 ( -0.175 4.260 -4.223) 6.001 4.966 ( -0.178 4.897 -4.432) 6.607 5.160 ( 1.342 -3.016 4.958) 5.956 5.277 ( -0.806 3.962 7.116) 8.184 5.442 ( 0.424 1.080 1.646) 2.014 5.478 ( -0.343 1.210 1.514) 1.969 5.931 ( 2.327 -0.452 2.048) 3.133 6.035 ( 0.529 0.286 -0.795) 0.997 6.598 ( 2.008 0.324 3.666) 4.192 6.809 ( -2.703 -1.337 -0.349) 3.036 8.487 ( 0.658 -0.029 1.301) 1.458 8.558 ( -1.063 0.784 0.164) 1.331 9.493 ( 0.010 -2.845 2.339) 3.683 9.600 ( -2.246 1.901 0.710) 3.027 9.731 ( 1.976 -0.357 -0.645) 2.110 9.817 ( -1.102 0.265 -1.362) 1.772 9.893 ( 1.003 0.091 -0.665) 1.208 9.936 ( 0.622 -0.034 -3.793) 3.844 10.979 ( 1.618 -0.046 0.298) 1.645 11.193 ( -3.621 -0.266 -1.734) 4.024 ======================= Grid point 57 (21/75) ======================= q-point: ( 0.40 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 1.415 -0.194 0.877) 1.676 0.581 ( -0.169 0.271 0.193) 0.373 0.821 ( 1.922 1.089 4.334) 4.864 0.864 ( -1.940 0.947 2.286) 3.144 1.335 ( 7.309 -0.236 7.134) 10.216 1.381 ( 4.743 1.343 5.622) 7.477 1.438 ( -2.170 -0.803 7.654) 7.996 1.494 ( -5.385 0.991 5.782) 7.964 1.849 ( 2.610 -5.468 7.403) 9.566 1.915 ( 1.236 -5.317 1.988) 5.810 2.006 ( 3.276 7.315 11.122) 13.709 2.063 ( 1.241 6.255 3.534) 7.291 2.278 ( -2.067 1.269 1.700) 2.962 2.322 ( -2.502 2.605 -0.100) 3.613 2.746 ( 9.046 -1.093 -4.032) 9.964 2.957 ( -12.630 -3.311 -4.223) 13.723 3.272 ( -0.317 2.341 -0.514) 2.418 3.322 ( -1.799 3.313 -2.675) 4.623 4.393 ( 2.174 -0.865 -5.390) 5.876 4.425 ( -0.633 -0.323 -6.181) 6.222 4.779 ( 0.118 -3.236 -2.274) 3.957 4.808 ( 0.146 -4.794 -4.933) 6.880 4.880 ( 0.349 2.743 -4.276) 5.092 4.958 ( -0.412 4.570 -4.608) 6.503 5.183 ( 0.870 -2.536 3.415) 4.342 5.261 ( -0.653 3.042 5.756) 6.543 5.449 ( 0.248 0.715 3.303) 3.388 5.473 ( -0.182 1.725 1.675) 2.411 5.979 ( 2.272 -1.147 1.409) 2.909 6.035 ( -0.602 1.165 -1.120) 1.725 6.655 ( 4.127 -0.249 2.251) 4.708 6.740 ( -4.480 -0.801 0.698) 4.604 8.503 ( 0.976 -0.198 1.464) 1.770 8.535 ( -1.215 0.983 0.593) 1.672 9.493 ( 0.013 -3.466 2.336) 4.180 9.569 ( -0.905 2.817 1.997) 3.569 9.760 ( 1.080 -0.778 -1.354) 1.899 9.796 ( -1.001 0.541 -2.520) 2.765 9.913 ( 0.818 -0.814 -1.193) 1.660 9.944 ( 0.158 0.811 -3.073) 3.182 11.021 ( 2.666 -1.323 0.403) 3.003 11.117 ( -3.836 1.286 -0.427) 4.068 ======================= Grid point 60 (22/75) ======================= q-point: ( 0.00 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.000 -0.930 -0.071) 0.932 0.580 ( 0.000 1.925 0.332) 1.954 0.857 ( 0.000 0.613 0.633) 0.882 0.943 ( 0.000 1.735 0.713) 1.876 1.181 ( 0.000 -0.279 8.894) 8.899 1.470 ( 0.000 -4.212 8.308) 9.315 1.517 ( 0.000 2.365 2.924) 3.761 1.706 ( 0.000 1.727 0.934) 1.963 1.731 ( 0.000 -0.119 2.603) 2.605 1.883 ( 0.000 0.093 2.213) 2.215 2.038 ( 0.000 -3.939 -2.311) 4.566 2.174 ( 0.000 2.064 0.723) 2.187 2.316 ( 0.000 1.473 0.821) 1.686 2.540 ( 0.000 3.174 1.388) 3.464 2.543 ( 0.000 1.721 8.932) 9.096 2.989 ( 0.000 -5.383 -5.616) 7.779 3.305 ( 0.000 6.751 -4.567) 8.151 3.592 ( 0.000 -0.510 7.856) 7.873 4.238 ( 0.000 -1.330 -1.796) 2.235 4.329 ( 0.000 -0.452 -3.897) 3.923 4.655 ( 0.000 -1.402 -5.012) 5.204 4.713 ( 0.000 -2.040 -1.738) 2.679 4.844 ( 0.000 2.456 -3.700) 4.441 4.924 ( 0.000 5.992 -7.022) 9.231 5.229 ( 0.000 -5.926 8.853) 10.653 5.460 ( 0.000 3.222 6.846) 7.567 5.467 ( 0.000 0.598 1.730) 1.830 5.519 ( 0.000 0.290 2.019) 2.039 5.934 ( 0.000 -0.624 0.901) 1.096 5.993 ( 0.000 0.404 -2.883) 2.911 6.648 ( 0.000 0.870 2.878) 3.006 6.793 ( 0.000 -1.840 -2.130) 2.814 8.499 ( 0.000 0.108 0.840) 0.847 8.573 ( 0.000 0.206 0.165) 0.263 9.491 ( 0.000 -3.062 0.985) 3.217 9.630 ( 0.000 1.573 -0.492) 1.648 9.733 ( 0.000 -0.190 1.936) 1.946 9.819 ( 0.000 0.277 -0.555) 0.620 9.852 ( 0.000 -0.185 -3.830) 3.835 9.883 ( 0.000 1.220 -0.517) 1.325 10.974 ( 0.000 -0.122 0.865) 0.873 11.182 ( 0.000 -0.415 -2.056) 2.097 ======================= Grid point 61 (23/75) ======================= q-point: ( 0.20 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 1.622 -0.806 -0.193) 1.822 0.587 ( 0.639 1.528 0.302) 1.684 0.855 ( -0.125 0.208 0.064) 0.251 0.927 ( -1.167 1.708 1.285) 2.435 1.285 ( 8.787 -0.006 6.657) 11.024 1.457 ( -0.047 0.909 6.932) 6.991 1.517 ( -0.810 -2.305 1.628) 2.936 1.684 ( -0.469 2.437 6.768) 7.208 1.794 ( 4.435 -1.892 0.699) 4.872 1.892 ( 0.693 -1.470 2.372) 2.876 2.042 ( 0.811 -3.013 -2.475) 3.983 2.178 ( 0.126 2.376 -0.322) 2.401 2.318 ( 0.502 1.466 1.010) 1.850 2.475 ( -3.554 3.561 7.041) 8.654 2.613 ( 4.132 1.793 2.702) 5.253 2.964 ( -2.959 -4.181 -5.281) 7.357 3.294 ( -0.868 6.260 -3.466) 7.207 3.508 ( -7.706 -0.494 7.416) 10.706 4.267 ( 2.439 -1.574 -2.249) 3.672 4.333 ( 0.367 -0.608 -3.527) 3.597 4.672 ( 1.660 -1.423 -4.333) 4.853 4.714 ( 0.121 -1.800 -1.848) 2.583 4.842 ( -0.142 2.475 -3.609) 4.379 4.918 ( -0.678 5.919 -7.242) 9.378 5.234 ( 0.481 -5.706 8.403) 10.168 5.398 ( -3.372 0.677 3.579) 4.964 5.511 ( 0.838 1.154 2.720) 3.071 5.532 ( 1.998 1.866 4.746) 5.477 5.952 ( 1.765 -0.435 0.519) 1.890 6.001 ( 0.653 0.245 -2.772) 2.859 6.653 ( 0.649 0.574 2.304) 2.461 6.774 ( -1.966 -1.588 -1.861) 3.138 8.506 ( 0.696 0.101 0.849) 1.103 8.566 ( -0.723 0.224 0.269) 0.803 9.491 ( -0.050 -3.048 1.038) 3.221 9.624 ( -0.611 1.478 0.048) 1.600 9.735 ( 0.176 0.030 0.918) 0.935 9.790 ( -1.939 0.234 -1.654) 2.559 9.879 ( 1.695 0.091 -2.182) 2.764 9.891 ( 0.772 0.861 -0.718) 1.361 10.986 ( 1.188 -0.403 0.737) 1.455 11.161 ( -2.094 -0.026 -1.596) 2.633 ======================= Grid point 62 (24/75) ======================= q-point: ( 0.40 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.986 -0.619 -0.395) 1.229 0.597 ( 0.311 0.963 0.374) 1.079 0.853 ( -0.056 -0.483 -1.109) 1.211 0.910 ( -0.495 1.845 2.059) 2.808 1.397 ( 3.091 1.143 1.877) 3.792 1.449 ( -2.287 2.820 0.539) 3.671 1.562 ( 6.451 -2.637 8.723) 11.165 1.662 ( -2.783 0.486 8.475) 8.933 1.862 ( 1.845 -4.255 3.131) 5.596 1.904 ( 0.843 -3.333 2.878) 4.484 2.079 ( 3.043 -1.041 -3.550) 4.790 2.160 ( -2.287 1.129 -3.151) 4.054 2.347 ( 2.781 2.953 2.743) 4.896 2.410 ( -3.474 4.225 6.047) 8.154 2.696 ( 4.728 0.670 1.086) 4.897 2.875 ( -5.840 0.299 -3.201) 6.667 3.296 ( 1.750 3.361 0.018) 3.790 3.370 ( -6.123 0.221 4.528) 7.619 4.304 ( 1.233 -1.841 -3.733) 4.340 4.338 ( 0.106 -0.843 -2.227) 2.384 4.702 ( 1.152 -1.511 -3.026) 3.573 4.717 ( 0.077 -1.455 -1.998) 2.473 4.841 ( 0.043 2.242 -3.493) 4.151 4.903 ( -0.658 6.136 -7.883) 10.011 5.244 ( 0.447 -5.309 7.735) 9.393 5.349 ( -1.619 -0.478 3.100) 3.529 5.516 ( 0.081 0.353 2.149) 2.179 5.565 ( 1.034 3.154 6.461) 7.264 5.987 ( 1.741 -0.169 -0.469) 1.811 6.007 ( -0.244 -0.006 -2.101) 2.115 6.675 ( 1.702 -0.356 0.646) 1.855 6.729 ( -2.529 -0.752 -0.782) 2.752 8.523 ( 0.997 0.025 0.889) 1.336 8.549 ( -1.014 0.318 0.410) 1.139 9.490 ( -0.032 -3.022 1.128) 3.226 9.614 ( -0.338 1.383 0.676) 1.576 9.741 ( 0.493 0.041 -0.936) 1.058 9.760 ( -1.212 0.579 -1.181) 1.789 9.900 ( 0.490 0.473 -0.579) 0.894 9.907 ( 0.626 0.216 -1.783) 1.902 11.013 ( 1.382 -1.382 0.362) 1.988 11.118 ( -1.937 1.123 -0.699) 2.346 ======================= Grid point 65 (25/75) ======================= q-point: ( 0.00 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 -0.452 -0.272) 0.527 0.598 ( 0.000 1.371 -0.381) 1.423 0.845 ( 0.000 0.251 -0.738) 0.780 0.978 ( 0.000 1.523 -0.199) 1.536 1.256 ( 0.000 -4.505 3.136) 5.489 1.475 ( 0.000 -4.983 0.347) 4.995 1.578 ( 0.000 1.442 0.885) 1.692 1.758 ( 0.000 -0.153 -0.939) 0.952 1.779 ( 0.000 0.374 -0.209) 0.429 1.884 ( 0.000 -1.195 -2.414) 2.693 1.947 ( 0.000 -4.015 0.433) 4.039 2.150 ( 0.000 0.737 4.896) 4.951 2.359 ( 0.000 4.135 -2.395) 4.779 2.600 ( 0.000 1.296 2.309) 2.648 2.652 ( 0.000 -3.527 0.613) 3.580 2.911 ( 0.000 -1.611 1.935) 2.517 3.342 ( 0.000 4.251 1.803) 4.617 3.678 ( 0.000 -3.599 4.813) 6.010 4.214 ( 0.000 -1.020 1.108) 1.505 4.319 ( 0.000 0.259 2.631) 2.643 4.585 ( 0.000 2.376 -4.082) 4.723 4.690 ( 0.000 -0.537 0.703) 0.884 4.825 ( 0.000 2.555 -1.189) 2.818 4.866 ( 0.000 6.083 -7.073) 9.329 5.312 ( 0.000 -7.204 8.982) 11.514 5.507 ( 0.000 -0.114 2.522) 2.524 5.542 ( 0.000 -0.601 0.283) 0.665 5.549 ( 0.000 -1.628 2.502) 2.985 5.912 ( 0.000 0.290 -2.443) 2.460 5.980 ( 0.000 1.112 0.413) 1.187 6.686 ( 0.000 0.591 0.076) 0.596 6.731 ( 0.000 -0.833 -2.770) 2.893 8.508 ( 0.000 -0.262 0.159) 0.307 8.582 ( 0.000 -0.128 1.031) 1.039 9.463 ( 0.000 -2.024 -1.129) 2.317 9.642 ( 0.000 1.060 0.176) 1.074 9.741 ( 0.000 -0.786 -1.210) 1.443 9.821 ( 0.000 0.243 0.297) 0.384 9.824 ( 0.000 1.247 0.667) 1.414 9.895 ( 0.000 0.895 0.682) 1.125 10.987 ( 0.000 -0.719 1.070) 1.290 11.157 ( 0.000 0.652 -0.905) 1.115 ======================= Grid point 66 (26/75) ======================= q-point: ( 0.20 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 1.603 -0.338 -0.305) 1.666 0.601 ( 0.222 1.122 -0.471) 1.237 0.839 ( -0.476 0.179 -0.591) 0.780 0.958 ( -1.485 1.101 -0.313) 1.874 1.339 ( 6.726 -2.364 1.349) 7.256 1.487 ( 1.221 -4.384 0.180) 4.555 1.561 ( -0.850 1.256 2.113) 2.601 1.751 ( -0.177 -0.909 -1.377) 1.659 1.813 ( 2.516 0.269 -0.982) 2.715 1.873 ( -0.449 -4.049 -2.645) 4.858 1.972 ( 2.161 -2.308 0.609) 3.221 2.151 ( -0.482 0.715 5.078) 5.151 2.365 ( 1.275 3.670 -1.440) 4.143 2.585 ( -2.344 0.720 1.970) 3.145 2.675 ( 2.933 -1.765 1.375) 3.688 2.894 ( -1.882 -1.058 0.877) 2.330 3.338 ( -0.151 3.498 2.310) 4.194 3.593 ( -7.925 -3.370 5.056) 9.986 4.239 ( 2.082 -1.005 1.427) 2.717 4.322 ( 0.230 -0.086 2.289) 2.302 4.610 ( 2.481 2.122 -3.706) 4.939 4.692 ( 0.192 -0.335 0.625) 0.734 4.824 ( -0.083 2.590 -1.193) 2.852 4.856 ( -1.007 6.188 -7.237) 9.575 5.312 ( 0.069 -6.753 8.386) 10.767 5.440 ( -4.226 -1.121 2.185) 4.888 5.542 ( 0.216 -1.236 1.704) 2.116 5.612 ( 3.641 -0.707 1.638) 4.055 5.930 ( 1.706 0.525 -2.112) 2.765 5.984 ( 0.317 1.103 -0.022) 1.148 6.681 ( -0.461 0.337 -0.071) 0.576 6.721 ( -0.968 -0.582 -2.400) 2.652 8.514 ( 0.701 -0.275 0.177) 0.774 8.576 ( -0.668 -0.129 0.985) 1.197 9.464 ( 0.014 -2.013 -1.136) 2.311 9.636 ( -0.561 0.791 0.073) 0.973 9.737 ( -0.326 -0.372 -0.779) 0.923 9.787 ( -1.578 0.956 0.603) 1.941 9.862 ( 1.956 0.593 -0.003) 2.044 9.901 ( 0.531 0.693 0.777) 1.169 10.993 ( 0.644 -0.824 0.875) 1.364 11.145 ( -1.248 0.745 -0.689) 1.608 ======================= Grid point 67 (27/75) ======================= q-point: ( 0.40 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.988 -0.225 -0.265) 1.047 0.603 ( 0.054 0.812 -0.808) 1.147 0.832 ( -0.249 0.040 -0.178) 0.309 0.937 ( -0.637 0.939 -0.776) 1.375 1.426 ( 2.699 0.850 -0.416) 2.861 1.478 ( -1.986 0.981 0.133) 2.219 1.615 ( 5.401 -3.537 0.934) 6.523 1.719 ( -3.288 -2.650 0.445) 4.247 1.861 ( 0.944 -4.464 -2.487) 5.196 1.894 ( 3.126 -3.001 -4.169) 6.013 2.018 ( 3.242 -0.192 2.140) 3.889 2.105 ( -4.531 0.660 3.874) 5.997 2.420 ( 4.146 2.457 1.253) 4.980 2.520 ( -4.095 1.183 2.566) 4.975 2.745 ( 3.995 -0.380 1.947) 4.460 2.843 ( -3.370 0.725 -1.256) 3.668 3.352 ( 2.184 0.817 3.278) 4.023 3.443 ( -6.990 -2.224 5.432) 9.127 4.270 ( 0.973 -0.759 2.118) 2.451 4.326 ( 0.115 -0.646 1.482) 1.620 4.658 ( 1.925 1.263 -2.551) 3.436 4.695 ( 0.108 0.048 0.428) 0.444 4.823 ( 0.001 2.725 -1.437) 3.080 4.834 ( -1.106 6.601 -7.756) 10.245 5.318 ( 0.478 -6.046 7.745) 9.837 5.377 ( -2.247 -1.831 1.964) 3.501 5.546 ( 0.136 -1.670 2.212) 2.775 5.661 ( 1.486 -0.646 1.518) 2.221 5.963 ( 1.552 0.933 -0.958) 2.048 5.986 ( -0.308 1.004 -1.476) 1.812 6.673 ( -0.291 -0.262 -0.474) 0.615 6.704 ( -0.631 0.014 -1.600) 1.720 8.531 ( 0.887 -0.341 0.144) 0.961 8.560 ( -0.866 -0.086 0.974) 1.306 9.464 ( 0.009 -1.996 -1.148) 2.302 9.626 ( -0.319 0.465 -0.054) 0.566 9.731 ( -0.247 -0.029 0.250) 0.353 9.767 ( -0.518 1.327 -0.080) 1.427 9.889 ( 0.898 0.390 -0.153) 0.991 9.909 ( 0.202 0.514 0.805) 0.976 11.006 ( 0.590 -1.115 0.440) 1.336 11.121 ( -0.964 1.017 -0.221) 1.418 ======================= Grid point 70 (28/75) ======================= q-point: ( 0.00 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 0.043 -0.640) 0.641 0.599 ( 0.000 0.564 -0.443) 0.717 0.850 ( 0.000 0.602 0.089) 0.609 0.955 ( 0.000 -1.032 -2.368) 2.582 1.198 ( 0.000 -7.968 -2.558) 8.368 1.386 ( 0.000 -5.159 -5.328) 7.416 1.565 ( 0.000 -0.633 -2.947) 3.014 1.686 ( 0.000 -5.250 -3.356) 6.231 1.706 ( 0.000 -2.709 -0.434) 2.744 1.783 ( 0.000 0.292 -8.230) 8.235 2.027 ( 0.000 2.783 5.880) 6.506 2.265 ( 0.000 -3.731 -3.156) 4.887 2.369 ( 0.000 3.276 6.827) 7.573 2.549 ( 0.000 -5.512 -2.579) 6.085 2.627 ( 0.000 -2.244 1.136) 2.515 2.969 ( 0.000 0.331 4.497) 4.509 3.416 ( 0.000 0.297 2.642) 2.659 3.692 ( 0.000 -5.544 3.279) 6.441 4.266 ( 0.000 1.315 4.427) 4.618 4.399 ( 0.000 0.488 5.426) 5.448 4.574 ( 0.000 4.503 -0.537) 4.535 4.726 ( 0.000 0.258 3.631) 3.640 4.817 ( 0.000 5.969 -6.012) 8.472 4.862 ( 0.000 3.729 1.642) 4.075 5.377 ( 0.000 -7.748 7.228) 10.596 5.467 ( 0.000 -4.082 -4.463) 6.048 5.527 ( 0.000 -0.849 0.285) 0.896 5.592 ( 0.000 -3.298 5.844) 6.711 5.869 ( 0.000 0.961 -3.748) 3.869 6.012 ( 0.000 1.389 1.190) 1.829 6.634 ( 0.000 -1.730 -3.777) 4.155 6.715 ( 0.000 2.737 -2.014) 3.398 8.498 ( 0.000 -0.882 -0.629) 1.084 8.607 ( 0.000 -0.340 2.120) 2.148 9.419 ( 0.000 -0.736 -2.103) 2.229 9.657 ( 0.000 0.926 0.252) 0.960 9.702 ( 0.000 -0.255 -2.085) 2.101 9.824 ( 0.000 -0.105 -0.171) 0.201 9.876 ( 0.000 1.835 2.869) 3.406 9.920 ( 0.000 -0.221 1.496) 1.512 10.997 ( 0.000 -1.262 1.478) 1.943 11.166 ( 0.000 1.858 0.392) 1.899 ======================= Grid point 71 (29/75) ======================= q-point: ( 0.20 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 1.756 0.203 -0.594) 1.864 0.598 ( -0.228 0.536 -0.687) 0.901 0.848 ( -0.059 0.571 0.396) 0.698 0.935 ( -1.566 -1.151 -1.932) 2.740 1.276 ( 6.700 -5.542 -4.151) 9.635 1.397 ( 1.059 -4.760 -6.095) 7.805 1.561 ( -0.544 -1.006 -1.776) 2.113 1.666 ( -0.466 -6.168 -3.212) 6.970 1.739 ( 1.733 -2.719 -0.918) 3.352 1.776 ( -0.369 0.561 -6.426) 6.461 2.047 ( 2.310 2.567 5.283) 6.311 2.266 ( -0.686 -2.087 -1.569) 2.699 2.380 ( 1.614 1.685 5.074) 5.585 2.531 ( -1.439 -5.741 -2.362) 6.372 2.664 ( 3.487 -1.992 0.580) 4.058 2.939 ( -3.257 0.167 4.058) 5.206 3.405 ( -1.110 -0.308 2.112) 2.406 3.622 ( -6.364 -5.002 4.259) 9.147 4.299 ( 2.938 0.938 5.061) 5.927 4.397 ( -0.243 0.486 6.003) 6.028 4.594 ( 2.082 4.206 -1.395) 4.896 4.727 ( 0.108 0.375 3.373) 3.396 4.806 ( -1.193 6.270 -6.164) 8.873 4.862 ( -0.003 3.693 1.650) 4.045 5.368 ( -0.821 -6.498 5.450) 8.520 5.436 ( -2.635 -3.476 -0.246) 4.369 5.543 ( 1.149 -2.396 0.479) 2.700 5.594 ( 0.366 -3.777 1.663) 4.143 5.893 ( 2.013 1.188 -3.717) 4.391 6.022 ( 0.963 1.581 2.353) 2.995 6.636 ( 0.323 -1.340 -3.391) 3.660 6.705 ( -1.124 2.371 -1.984) 3.289 8.504 ( 0.692 -0.893 -0.635) 1.296 8.599 ( -0.850 -0.417 1.955) 2.172 9.419 ( -0.016 -0.749 -2.119) 2.247 9.640 ( -1.238 0.415 -0.649) 1.458 9.720 ( 1.436 0.287 -0.672) 1.612 9.806 ( -1.545 0.173 0.705) 1.707 9.889 ( 1.170 1.550 1.691) 2.574 9.926 ( 0.469 -0.159 1.529) 1.607 11.000 ( 0.295 -1.160 1.248) 1.730 11.154 ( -1.167 1.530 0.373) 1.960 ======================= Grid point 72 (30/75) ======================= q-point: ( 0.40 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 1.336 0.364 -0.362) 1.432 0.589 ( -0.619 0.479 -1.530) 1.719 0.851 ( 0.277 0.694 1.272) 1.476 0.910 ( -0.902 -1.174 -1.894) 2.404 1.376 ( 3.352 -1.759 -6.866) 7.840 1.413 ( -0.095 -2.009 -6.688) 6.983 1.570 ( 2.126 -3.873 -1.461) 4.653 1.644 ( -2.394 -7.123 -2.652) 7.968 1.758 ( 0.395 -3.129 -0.944) 3.292 1.787 ( 1.093 0.180 -3.892) 4.047 2.115 ( 4.794 2.393 4.554) 7.031 2.220 ( -4.022 1.763 3.357) 5.528 2.424 ( 2.212 -2.401 -0.826) 3.368 2.506 ( -1.119 -4.987 -1.293) 5.272 2.745 ( 5.233 -1.448 0.317) 5.439 2.853 ( -5.640 -0.940 3.015) 6.465 3.382 ( -0.993 -2.271 0.649) 2.562 3.519 ( -3.401 -3.159 6.757) 8.197 4.351 ( 2.380 0.435 5.649) 6.145 4.386 ( -1.102 0.672 7.057) 7.174 4.638 ( 2.002 2.931 -2.039) 4.093 4.729 ( -0.001 0.697 2.806) 2.891 4.778 ( -1.380 7.328 -6.904) 10.162 4.862 ( -0.021 3.627 1.766) 4.034 5.356 ( -0.337 -3.712 0.956) 3.848 5.394 ( -1.447 -4.778 5.479) 7.412 5.558 ( 0.448 -3.747 2.681) 4.629 5.604 ( 0.464 -4.180 -3.344) 5.374 5.922 ( 0.833 1.590 -4.914) 5.231 6.040 ( 0.721 1.835 4.626) 5.029 6.649 ( 1.090 -0.216 -2.352) 2.601 6.678 ( -1.589 1.300 -2.339) 3.113 8.519 ( 0.663 -0.916 -0.714) 1.337 8.581 ( -0.758 -0.535 1.764) 1.993 9.419 ( -0.009 -0.769 -2.140) 2.274 9.623 ( -0.499 0.142 -0.988) 1.116 9.747 ( 1.379 0.647 0.798) 1.719 9.776 ( -1.569 0.300 0.699) 1.743 9.910 ( 0.843 1.516 1.212) 2.116 9.931 ( 0.027 -0.202 1.271) 1.287 11.006 ( 0.263 -0.946 0.794) 1.263 11.133 ( -0.800 0.961 0.436) 1.324 ======================= Grid point 75 (31/75) ======================= q-point: ( 0.00 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.000 -0.040 -0.670) 0.671 0.599 ( 0.000 -0.172 0.301) 0.347 0.807 ( 0.000 -4.426 -4.333) 6.194 0.913 ( 0.000 -0.790 -0.741) 1.083 1.013 ( 0.000 -10.318 -7.100) 12.525 1.219 ( 0.000 -4.852 -6.793) 8.348 1.493 ( 0.000 -0.815 -3.502) 3.596 1.584 ( 0.000 -4.044 -12.293) 12.941 1.607 ( 0.000 -4.171 -1.097) 4.313 1.700 ( 0.000 -4.761 -0.228) 4.767 2.085 ( 0.000 -8.218 -4.917) 9.577 2.131 ( 0.000 -0.139 3.759) 3.761 2.386 ( 0.000 0.604 -5.162) 5.197 2.599 ( 0.000 -3.338 -0.222) 3.346 2.612 ( 0.000 -3.257 10.388) 10.886 3.074 ( 0.000 2.884 5.229) 5.972 3.416 ( 0.000 -3.683 0.704) 3.750 3.695 ( 0.000 -4.403 3.118) 5.395 4.359 ( 0.000 4.757 1.896) 5.121 4.484 ( 0.000 0.210 4.969) 4.974 4.690 ( 0.000 4.906 7.550) 9.004 4.789 ( 0.000 5.242 -4.197) 6.715 4.804 ( 0.000 -0.830 5.462) 5.525 4.950 ( 0.000 4.427 3.544) 5.671 5.294 ( 0.000 -5.004 -5.859) 7.705 5.447 ( 0.000 -8.199 7.097) 10.844 5.510 ( 0.000 -1.568 -0.703) 1.719 5.669 ( 0.000 -4.860 8.289) 9.609 5.805 ( 0.000 1.701 -5.293) 5.559 6.024 ( 0.000 -0.005 -1.069) 1.069 6.551 ( 0.000 -1.786 -3.684) 4.094 6.696 ( 0.000 4.176 -4.672) 6.267 8.474 ( 0.000 -1.417 -0.567) 1.527 8.640 ( 0.000 -0.859 2.191) 2.353 9.386 ( 0.000 0.448 -1.598) 1.660 9.655 ( 0.000 1.332 -2.503) 2.836 9.672 ( 0.000 0.217 -1.380) 1.397 9.819 ( 0.000 -0.710 0.435) 0.833 9.930 ( 0.000 -1.498 0.824) 1.709 9.947 ( 0.000 2.273 2.905) 3.688 11.013 ( 0.000 -1.583 2.110) 2.637 11.205 ( 0.000 2.633 1.267) 2.922 ======================= Grid point 76 (32/75) ======================= q-point: ( 0.20 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 1.718 0.133 -0.832) 1.914 0.594 ( -0.725 0.091 0.034) 0.732 0.818 ( 1.110 -4.006 -2.972) 5.110 0.895 ( -1.113 -1.747 -1.094) 2.343 1.104 ( 6.758 -7.193 -7.150) 12.187 1.214 ( 0.448 -4.463 -7.977) 9.151 1.493 ( -0.094 -1.718 -4.601) 4.912 1.543 ( -2.605 -4.684 -5.983) 8.033 1.655 ( 4.226 -4.584 -3.700) 7.250 1.751 ( 3.812 -2.222 1.190) 4.570 2.082 ( 0.387 -8.508 -5.369) 10.067 2.150 ( 1.774 -0.722 2.199) 2.916 2.368 ( -1.472 -1.014 -5.197) 5.496 2.556 ( -4.026 -3.018 5.319) 7.322 2.660 ( 4.079 -2.518 3.069) 5.691 3.037 ( -4.006 2.173 5.294) 6.985 3.391 ( -2.399 -3.788 0.403) 4.502 3.646 ( -4.184 -4.101 3.812) 6.990 4.395 ( 3.211 3.691 2.705) 5.590 4.498 ( 1.409 0.531 4.975) 5.198 4.690 ( 0.010 5.022 6.888) 8.524 4.779 ( -1.012 5.145 -3.754) 6.449 4.801 ( -0.420 -0.162 4.569) 4.591 4.947 ( -0.211 4.111 3.203) 5.216 5.295 ( -0.084 -4.729 -4.726) 6.687 5.430 ( -0.838 -5.515 4.128) 6.939 5.521 ( 0.309 -3.110 0.276) 3.138 5.617 ( -3.409 -5.288 5.955) 8.663 5.837 ( 1.821 1.990 -4.239) 5.025 6.069 ( 4.106 -0.096 1.890) 4.521 6.559 ( 0.932 -1.361 -3.986) 4.313 6.682 ( -1.491 3.556 -4.483) 5.913 8.480 ( 0.629 -1.466 -0.610) 1.708 8.625 ( -1.427 -1.140 1.742) 2.524 9.385 ( -0.037 0.391 -1.569) 1.617 9.610 ( -2.188 -0.121 -3.265) 3.932 9.725 ( 2.847 1.096 0.163) 3.055 9.821 ( 0.142 0.158 1.120) 1.140 9.922 ( -0.303 -0.988 0.719) 1.259 9.958 ( 0.560 1.773 2.125) 2.823 11.013 ( 0.020 -1.448 1.871) 2.366 11.184 ( -1.990 1.752 0.824) 2.777 ======================= Grid point 77 (33/75) ======================= q-point: ( 0.40 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 1.756 0.183 -1.108) 2.084 0.572 ( -1.577 0.263 -0.586) 1.703 0.843 ( 1.411 -3.535 -1.123) 3.968 0.876 ( -0.974 -1.573 -0.377) 1.888 1.148 ( -0.379 -4.920 -12.951) 13.859 1.283 ( 4.150 -2.993 -6.078) 7.945 1.491 ( 0.102 -3.397 -3.812) 5.107 1.506 ( -1.410 -5.298 -5.429) 7.716 1.736 ( 3.733 -2.882 0.643) 4.759 1.793 ( 0.025 -0.148 3.135) 3.139 2.124 ( 3.748 -9.249 -7.108) 12.253 2.179 ( 0.576 -2.249 -0.515) 2.378 2.357 ( 1.238 -1.969 -3.209) 3.963 2.455 ( -6.155 -3.506 1.867) 7.325 2.744 ( 4.277 -0.972 0.989) 4.496 2.940 ( -5.196 -0.167 6.542) 8.356 3.349 ( -1.467 -3.529 0.585) 3.866 3.584 ( -1.940 -3.571 4.523) 6.081 4.445 ( 1.569 1.471 4.773) 5.235 4.527 ( 1.306 1.334 4.812) 5.161 4.692 ( 0.183 5.008 5.324) 7.311 4.755 ( -1.185 6.167 -3.917) 7.401 4.792 ( -0.397 0.202 3.662) 3.689 4.945 ( -0.052 3.792 2.787) 4.706 5.290 ( -0.266 -4.028 -2.772) 4.897 5.431 ( 0.645 -3.197 2.766) 4.277 5.505 ( -1.393 -4.121 -1.937) 4.762 5.584 ( -0.385 -6.480 6.304) 9.049 5.856 ( 0.442 2.810 -4.640) 5.442 6.136 ( 2.270 -0.041 5.206) 5.680 6.588 ( 2.032 0.205 -4.973) 5.376 6.643 ( -2.428 1.700 -3.906) 4.904 8.493 ( 0.571 -1.543 -0.670) 1.776 8.598 ( -1.031 -1.533 1.099) 2.150 9.385 ( -0.015 0.304 -1.509) 1.539 9.583 ( -0.710 -0.654 -3.629) 3.756 9.762 ( 1.023 -0.187 1.154) 1.553 9.821 ( -0.126 2.230 2.875) 3.641 9.925 ( 0.466 -1.488 -0.275) 1.583 9.962 ( -0.032 2.457 1.574) 2.918 11.014 ( 0.049 -1.149 1.381) 1.797 11.150 ( -1.203 0.399 0.359) 1.317 ======================= Grid point 80 (34/75) ======================= q-point: ( 0.00 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 0.000 -5.580 -1.612) 5.809 0.613 ( 0.000 0.704 1.320) 1.496 0.617 ( 0.000 -12.604 -6.354) 14.116 0.802 ( 0.000 -6.977 -5.603) 8.948 0.895 ( 0.000 -3.504 -0.074) 3.505 1.047 ( 0.000 -6.867 -10.869) 12.857 1.313 ( 0.000 -9.551 -5.124) 10.839 1.446 ( 0.000 -0.084 -1.539) 1.541 1.549 ( 0.000 -2.740 -1.376) 3.066 1.554 ( 0.000 -9.242 -6.316) 11.194 2.043 ( 0.000 -0.856 3.433) 3.538 2.120 ( 0.000 -8.264 0.013) 8.264 2.293 ( 0.000 -0.465 -5.868) 5.886 2.586 ( 0.000 0.775 0.674) 1.027 2.737 ( 0.000 -4.391 9.735) 10.679 3.121 ( 0.000 0.788 -2.576) 2.694 3.446 ( 0.000 -1.518 6.038) 6.226 3.697 ( 0.000 -1.641 0.854) 1.850 4.422 ( 0.000 7.191 -1.057) 7.268 4.590 ( 0.000 -0.262 6.994) 6.999 4.784 ( 0.000 4.058 -2.046) 4.544 4.837 ( 0.000 2.529 2.030) 3.243 4.874 ( 0.000 -3.389 4.803) 5.878 5.066 ( 0.000 3.691 5.015) 6.227 5.192 ( 0.000 -2.936 0.513) 2.980 5.472 ( 0.000 -7.229 5.521) 9.096 5.474 ( 0.000 -1.502 -1.536) 2.149 5.737 ( 0.000 2.639 -5.095) 5.738 5.787 ( 0.000 -6.295 13.883) 15.243 5.973 ( 0.000 -2.470 -3.176) 4.023 6.473 ( 0.000 -1.466 -3.868) 4.136 6.638 ( 0.000 5.160 -8.299) 9.772 8.457 ( 0.000 -1.862 0.714) 1.994 8.658 ( 0.000 -1.155 1.370) 1.792 9.376 ( 0.000 0.648 -0.304) 0.716 9.587 ( 0.000 1.976 -7.680) 7.930 9.659 ( 0.000 0.401 -0.633) 0.750 9.819 ( 0.000 -1.844 0.668) 1.961 9.934 ( 0.000 -1.236 1.815) 2.195 10.014 ( 0.000 2.369 1.899) 3.036 11.033 ( 0.000 -1.585 2.254) 2.756 11.254 ( 0.000 2.563 0.966) 2.739 ======================= Grid point 81 (35/75) ======================= q-point: ( 0.20 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 2.405 -2.733 -0.751) 3.717 0.605 ( -0.612 -0.388 0.258) 0.770 0.669 ( 4.451 -9.414 -4.253) 11.248 0.824 ( -0.105 -6.196 -3.285) 7.014 0.945 ( 3.098 -2.966 -4.667) 6.338 1.074 ( 4.384 -4.715 -4.182) 7.677 1.270 ( -1.818 -8.967 -11.485) 14.684 1.464 ( -0.739 1.887 -2.426) 3.161 1.528 ( 4.293 -12.719 -0.995) 13.461 1.678 ( 8.110 -4.685 -3.191) 9.895 2.004 ( -3.811 -3.438 2.149) 5.564 2.121 ( -1.078 -6.353 -1.387) 6.591 2.286 ( 0.355 -0.274 -3.447) 3.476 2.595 ( -1.677 1.690 2.021) 3.123 2.709 ( -0.472 -5.040 6.223) 8.022 3.074 ( -4.891 0.080 -2.736) 5.605 3.425 ( -1.784 -1.146 6.494) 6.831 3.651 ( -4.023 -2.267 0.695) 4.670 4.462 ( 3.687 6.549 -0.420) 7.527 4.598 ( 0.527 0.183 6.232) 6.256 4.778 ( -0.630 4.070 -1.949) 4.557 4.831 ( -0.402 1.832 2.430) 3.070 4.871 ( -0.532 -2.345 4.344) 4.965 5.025 ( -2.989 0.884 1.488) 3.454 5.225 ( 2.613 -0.900 2.905) 4.010 5.434 ( -1.673 -3.133 2.095) 4.124 5.485 ( -0.850 -3.500 -0.211) 3.608 5.640 ( -4.241 -2.869 0.156) 5.123 5.851 ( 2.910 0.403 6.504) 7.137 6.080 ( 8.267 -2.125 1.281) 8.632 6.475 ( 0.236 -1.294 -4.452) 4.643 6.620 ( -2.016 3.709 -7.755) 8.829 8.461 ( 0.473 -2.023 0.673) 2.184 8.623 ( -3.088 -2.356 -0.064) 3.885 9.375 ( 0.003 0.535 -0.177) 0.564 9.525 ( -3.015 -0.848 -6.049) 6.811 9.744 ( 4.544 2.245 0.125) 5.069 9.832 ( 1.569 -0.998 -0.214) 1.871 9.930 ( -0.242 -0.332 2.392) 2.427 10.015 ( 0.095 2.731 1.477) 3.106 11.032 ( -0.163 -1.649 2.240) 2.786 11.202 ( -4.366 0.303 -0.500) 4.405 ======================= Grid point 82 (36/75) ======================= q-point: ( 0.40 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 2.331 -0.472 0.367) 2.407 0.581 ( -1.820 0.570 1.056) 2.180 0.769 ( 5.482 -7.001 -1.819) 9.076 0.813 ( -0.253 -4.976 -3.063) 5.849 0.914 ( -4.516 -5.413 -6.570) 9.636 1.122 ( -0.080 -6.809 -9.090) 11.358 1.331 ( 5.568 -1.971 -6.460) 8.754 1.430 ( -2.560 0.004 -2.927) 3.889 1.678 ( 10.321 -11.993 0.070) 15.823 1.818 ( 3.723 -5.231 1.417) 6.575 1.921 ( -2.780 -6.127 -3.300) 7.495 2.054 ( -5.465 -7.074 -5.248) 10.366 2.340 ( 5.478 0.554 0.877) 5.575 2.483 ( -8.185 0.192 2.785) 8.648 2.761 ( 3.820 -1.443 2.474) 4.775 2.965 ( -5.422 -2.246 -2.643) 6.436 3.399 ( -0.757 -0.317 7.515) 7.559 3.588 ( -2.026 -2.958 0.009) 3.586 4.533 ( 3.427 4.503 1.667) 5.899 4.593 ( -1.305 2.017 2.828) 3.711 4.767 ( -0.290 3.358 -0.640) 3.431 4.828 ( 0.084 1.905 2.276) 2.970 4.853 ( -1.091 -1.424 3.961) 4.348 4.988 ( -0.885 -0.350 -1.500) 1.777 5.265 ( 1.302 0.017 5.293) 5.451 5.425 ( 0.587 -1.329 0.374) 1.500 5.454 ( -1.899 -2.224 -0.268) 2.936 5.598 ( -0.904 -4.018 -0.136) 4.121 5.892 ( 1.302 2.175 7.716) 8.122 6.201 ( 3.909 -1.459 2.676) 4.957 6.485 ( 0.798 -0.211 -6.841) 6.891 6.572 ( -2.467 0.452 -6.226) 6.712 8.473 ( 0.573 -2.359 0.852) 2.573 8.573 ( -1.761 -3.134 -1.564) 3.921 9.376 ( 0.028 0.396 0.046) 0.400 9.492 ( -0.812 -1.485 -5.438) 5.696 9.787 ( 0.701 -0.392 1.997) 2.152 9.865 ( 1.124 -0.750 -1.789) 2.242 9.933 ( 0.481 2.695 3.824) 4.703 10.015 ( -0.100 3.628 0.683) 3.693 11.029 ( -0.094 -1.780 2.258) 2.877 11.137 ( -2.056 -1.498 -1.726) 3.075 ======================= Grid point 85 (37/75) ======================= q-point: ( 0.00 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 0.000 -13.809 0.000) 13.809 0.407 ( 0.000 -19.061 0.000) 19.061 0.631 ( 0.000 -26.673 0.000) 26.673 0.648 ( 0.000 2.129 -0.000) 2.129 0.713 ( 0.000 -1.628 0.000) 1.628 0.927 ( 0.000 -0.256 0.000) 0.256 1.266 ( 0.000 -2.336 0.000) 2.336 1.395 ( 0.000 -5.462 0.000) 5.462 1.422 ( 0.000 -3.026 0.000) 3.026 1.534 ( 0.000 3.692 -0.000) 3.692 2.001 ( 0.000 -12.121 0.000) 12.121 2.079 ( 0.000 -1.805 0.000) 1.805 2.208 ( 0.000 -2.072 0.000) 2.072 2.616 ( 0.000 2.439 -0.000) 2.439 2.823 ( 0.000 -1.400 0.000) 1.400 3.088 ( 0.000 1.311 -0.000) 1.311 3.488 ( 0.000 -2.006 0.000) 2.006 3.705 ( 0.000 1.402 -0.000) 1.402 4.485 ( 0.000 6.516 -0.000) 6.516 4.667 ( 0.000 -0.022 0.000) 0.022 4.800 ( 0.000 2.182 -0.000) 2.182 4.827 ( 0.000 0.074 -0.000) 0.074 4.875 ( 0.000 -4.930 0.000) 4.930 5.164 ( 0.000 3.197 -0.000) 3.197 5.205 ( 0.000 -0.808 0.000) 0.808 5.444 ( 0.000 -0.542 0.000) 0.542 5.479 ( 0.000 -4.202 0.000) 4.202 5.709 ( 0.000 3.304 -0.000) 3.304 5.899 ( 0.000 -4.412 0.000) 4.412 6.016 ( 0.000 2.720 -0.000) 2.720 6.369 ( 0.000 -2.269 0.000) 2.269 6.546 ( 0.000 0.180 -0.000) 0.180 8.450 ( 0.000 -1.853 0.000) 1.853 8.674 ( 0.000 0.445 -0.000) 0.445 9.382 ( 0.000 -0.525 0.000) 0.525 9.479 ( 0.000 -0.317 0.000) 0.317 9.658 ( 0.000 0.349 -0.000) 0.349 9.803 ( 0.000 -1.827 0.000) 1.827 9.954 ( 0.000 -0.081 0.000) 0.081 10.053 ( 0.000 1.888 -0.000) 1.888 11.049 ( 0.000 -0.648 0.000) 0.648 11.281 ( 0.000 1.553 -0.000) 1.553 ======================= Grid point 86 (38/75) ======================= q-point: ( 0.20 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 7.443 -6.831 0.000) 10.103 0.468 ( 6.680 -14.501 0.000) 15.966 0.646 ( 1.382 -5.288 0.000) 5.465 0.659 ( 0.584 -5.869 0.000) 5.898 0.868 ( 2.685 -3.616 0.000) 4.504 0.956 ( 14.651 -5.018 0.000) 15.487 1.111 ( -11.371 -5.141 0.000) 12.479 1.404 ( 2.074 -8.364 0.000) 8.617 1.478 ( -1.184 4.491 -0.000) 4.645 1.609 ( 9.684 -3.026 0.000) 10.146 1.934 ( -5.972 -11.216 0.000) 12.707 2.086 ( -2.459 0.024 -0.000) 2.459 2.231 ( 4.092 -3.313 0.000) 5.265 2.657 ( 1.634 4.858 -0.000) 5.125 2.715 ( -6.847 -7.279 0.000) 9.993 3.039 ( -5.218 1.261 -0.000) 5.368 3.481 ( -0.179 -1.465 0.000) 1.476 3.645 ( -5.489 0.287 -0.000) 5.497 4.528 ( 3.673 6.538 -0.000) 7.499 4.674 ( 0.248 0.711 -0.000) 0.753 4.790 ( -0.753 1.846 -0.000) 1.994 4.828 ( -0.030 -0.228 0.000) 0.230 4.875 ( 0.046 -4.299 0.000) 4.299 5.000 ( -7.865 -6.009 0.000) 9.898 5.318 ( 4.957 5.239 -0.000) 7.212 5.438 ( -0.684 0.113 -0.000) 0.693 5.461 ( -0.945 -3.181 0.000) 3.318 5.604 ( -5.047 0.280 -0.000) 5.054 5.933 ( 5.662 -3.996 0.000) 6.930 6.173 ( 5.700 7.715 -0.000) 9.593 6.378 ( 1.079 -2.325 0.000) 2.563 6.523 ( -2.476 -1.528 0.000) 2.909 8.452 ( 0.303 -2.119 0.000) 2.140 8.576 ( -6.075 -5.386 0.000) 8.119 9.384 ( 0.270 -0.523 0.000) 0.589 9.429 ( -2.007 -1.737 0.000) 2.655 9.776 ( 4.963 3.174 -0.000) 5.891 9.807 ( 0.407 -1.726 0.000) 1.774 9.983 ( 2.925 4.160 -0.000) 5.086 10.055 ( 0.112 2.431 -0.000) 2.433 11.047 ( -0.219 -0.941 0.000) 0.966 11.160 ( -7.792 -5.445 0.000) 9.506 ======================= Grid point 87 (39/75) ======================= q-point: ( 0.40 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 4.655 -0.534 0.000) 4.686 0.590 ( 1.480 -1.183 0.000) 1.895 0.666 ( 5.621 -5.309 0.000) 7.731 0.710 ( 3.047 -6.844 0.000) 7.492 0.827 ( -2.732 -5.670 0.000) 6.293 0.901 ( -10.576 -7.794 0.000) 13.138 1.276 ( 11.987 0.360 -0.000) 11.992 1.411 ( -4.972 1.740 -0.000) 5.267 1.528 ( 12.574 -13.497 0.000) 18.446 1.776 ( -9.957 -10.375 0.000) 14.380 1.808 ( 9.100 -3.293 0.000) 9.677 1.982 ( -8.039 -0.333 0.000) 8.046 2.347 ( 7.846 -1.855 0.000) 8.062 2.513 ( -9.865 -1.803 0.000) 10.028 2.775 ( 6.449 -0.338 0.000) 6.458 2.911 ( -7.869 0.605 -0.000) 7.892 3.493 ( 1.674 -0.734 0.000) 1.828 3.548 ( -4.311 -0.591 0.000) 4.352 4.598 ( 3.648 5.015 -0.000) 6.202 4.656 ( -2.354 2.992 -0.000) 3.807 4.791 ( 1.034 0.359 -0.000) 1.095 4.816 ( -1.302 -0.592 0.000) 1.430 4.882 ( 0.762 -3.517 0.000) 3.598 4.909 ( -2.609 -4.475 0.000) 5.180 5.382 ( 2.267 3.235 -0.000) 3.950 5.415 ( -1.545 0.910 -0.000) 1.793 5.478 ( 2.477 -0.216 0.000) 2.486 5.534 ( -3.317 0.396 -0.000) 3.340 6.067 ( 7.763 -0.821 0.000) 7.806 6.182 ( -3.753 3.716 -0.000) 5.282 6.411 ( 2.362 -2.586 0.000) 3.502 6.464 ( -3.384 -3.117 0.000) 4.601 8.465 ( 1.217 -2.892 0.000) 3.138 8.500 ( -2.663 -4.424 0.000) 5.164 9.392 ( 0.586 -0.597 0.000) 0.837 9.405 ( -0.869 -0.939 0.000) 1.279 9.811 ( 0.564 -1.318 0.000) 1.433 9.817 ( 0.145 -0.951 0.000) 0.962 10.032 ( 1.892 5.618 -0.000) 5.928 10.053 ( -0.467 3.868 -0.000) 3.896 11.046 ( 0.295 -1.991 0.000) 2.012 11.068 ( -2.554 -4.170 0.000) 4.890 ======================= Grid point 100 (40/75) ======================= q-point: ( 0.00 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 0.000 -1.182) 1.182 0.544 ( 0.000 -0.000 1.489) 1.489 0.846 ( 0.000 -0.000 3.646) 3.646 0.924 ( 0.000 0.000 -1.942) 1.942 1.184 ( 0.000 -0.000 11.879) 11.879 1.496 ( 0.000 -0.000 3.021) 3.021 1.533 ( 0.000 -0.000 14.987) 14.987 1.678 ( 0.000 0.000 -5.829) 5.829 1.731 ( 0.000 -0.000 0.188) 0.188 1.879 ( 0.000 -0.000 3.298) 3.298 2.085 ( 0.000 -0.000 0.869) 0.869 2.137 ( 0.000 -0.000 6.419) 6.419 2.312 ( 0.000 0.000 -2.590) 2.590 2.499 ( 0.000 -0.000 1.196) 1.196 2.522 ( 0.000 -0.000 10.464) 10.464 3.091 ( 0.000 0.000 -11.144) 11.144 3.186 ( 0.000 0.000 -0.085) 0.085 3.599 ( 0.000 -0.000 9.608) 9.608 4.253 ( 0.000 0.000 -0.679) 0.679 4.336 ( 0.000 0.000 -4.848) 4.848 4.674 ( 0.000 0.000 -9.599) 9.599 4.771 ( 0.000 0.000 -3.217) 3.217 4.778 ( 0.000 0.000 -2.686) 2.686 4.849 ( 0.000 0.000 -4.709) 4.709 5.318 ( 0.000 -0.000 8.982) 8.982 5.404 ( 0.000 -0.000 8.645) 8.645 5.464 ( 0.000 -0.000 2.421) 2.421 5.515 ( 0.000 -0.000 3.221) 3.221 5.942 ( 0.000 -0.000 1.271) 1.271 5.986 ( 0.000 0.000 -3.857) 3.857 6.639 ( 0.000 -0.000 2.913) 2.913 6.814 ( 0.000 0.000 -2.533) 2.533 8.498 ( 0.000 -0.000 0.948) 0.948 8.571 ( 0.000 -0.000 0.565) 0.565 9.546 ( 0.000 -0.000 1.777) 1.777 9.594 ( 0.000 0.000 -1.575) 1.575 9.736 ( 0.000 -0.000 2.191) 2.191 9.817 ( 0.000 0.000 -0.444) 0.444 9.854 ( 0.000 0.000 -4.534) 4.534 9.866 ( 0.000 0.000 -0.640) 0.640 10.976 ( 0.000 -0.000 1.232) 1.232 11.187 ( 0.000 0.000 -2.670) 2.670 ======================= Grid point 101 (41/75) ======================= q-point: ( 0.20 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 1.261 0.000 -0.949) 1.578 0.559 ( 1.299 -0.000 1.058) 1.675 0.850 ( 0.462 -0.000 2.993) 3.028 0.906 ( -1.398 0.000 -1.078) 1.765 1.289 ( 8.982 -0.000 8.946) 12.677 1.430 ( -3.063 -0.000 4.707) 5.616 1.609 ( -3.552 0.000 -0.716) 3.624 1.611 ( 3.985 -0.000 11.793) 12.448 1.822 ( 6.243 0.000 -2.776) 6.832 1.907 ( 2.961 -0.000 3.373) 4.489 2.083 ( -0.243 -0.000 1.052) 1.080 2.129 ( -0.732 -0.000 5.468) 5.517 2.315 ( 0.356 0.000 -1.829) 1.863 2.430 ( -4.356 -0.000 7.592) 8.753 2.592 ( 4.554 -0.000 2.999) 5.453 3.032 ( -6.454 0.000 -10.027) 11.925 3.202 ( 1.794 -0.000 0.636) 1.903 3.514 ( -7.841 -0.000 8.899) 11.860 4.286 ( 2.740 0.000 -1.048) 2.933 4.341 ( 0.472 0.000 -4.567) 4.592 4.694 ( 1.933 0.000 -8.950) 9.157 4.765 ( -0.564 0.000 -3.219) 3.268 4.778 ( 0.124 0.000 -2.766) 2.769 4.843 ( -0.739 0.000 -4.916) 4.971 5.319 ( 0.158 -0.000 8.021) 8.022 5.377 ( -2.006 -0.000 6.664) 6.960 5.489 ( 1.810 -0.000 4.545) 4.892 5.517 ( 0.239 -0.000 3.920) 3.927 5.957 ( 1.519 -0.000 0.807) 1.720 5.996 ( 0.857 0.000 -3.601) 3.701 6.647 ( 1.011 -0.000 2.317) 2.528 6.792 ( -2.270 0.000 -2.252) 3.198 8.505 ( 0.710 -0.000 0.966) 1.199 8.564 ( -0.748 -0.000 0.671) 1.005 9.548 ( 0.218 -0.000 1.704) 1.718 9.586 ( -0.848 0.000 -0.696) 1.097 9.735 ( -0.038 -0.000 0.889) 0.889 9.789 ( -2.007 0.000 -1.883) 2.752 9.878 ( 1.098 0.000 -0.551) 1.228 9.879 ( 1.599 0.000 -2.749) 3.180 10.991 ( 1.617 -0.000 1.031) 1.917 11.161 ( -2.640 0.000 -2.047) 3.341 ======================= Grid point 102 (42/75) ======================= q-point: ( 0.40 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.823 0.000 -0.372) 0.903 0.579 ( 0.624 -0.000 0.315) 0.699 0.862 ( 0.867 -0.000 1.470) 1.707 0.882 ( -1.206 0.000 -0.026) 1.206 1.403 ( -0.021 -0.000 2.018) 2.018 1.403 ( 1.642 -0.000 2.018) 2.602 1.601 ( 2.921 -0.000 7.032) 7.615 1.645 ( -0.520 -0.000 10.302) 10.316 1.929 ( 4.500 0.000 -0.879) 4.585 1.961 ( 1.365 -0.000 2.782) 3.099 2.086 ( 1.114 -0.000 1.833) 2.145 2.113 ( -1.100 -0.000 3.166) 3.352 2.324 ( 0.735 -0.000 1.059) 1.289 2.356 ( -3.109 -0.000 6.351) 7.071 2.695 ( 7.264 0.000 -0.701) 7.298 2.866 ( -10.471 0.000 -5.633) 11.890 3.258 ( 4.431 -0.000 2.640) 5.158 3.366 ( -7.243 -0.000 5.935) 9.364 4.330 ( 1.688 0.000 -2.245) 2.809 4.346 ( -0.158 0.000 -3.638) 3.641 4.732 ( 1.786 0.000 -6.687) 6.921 4.753 ( -0.701 0.000 -3.975) 4.036 4.788 ( 1.171 0.000 -3.647) 3.830 4.819 ( -1.760 0.000 -4.961) 5.264 5.325 ( 0.619 -0.000 6.434) 6.464 5.344 ( -1.454 -0.000 5.880) 6.057 5.514 ( 0.859 -0.000 5.522) 5.588 5.521 ( 0.059 -0.000 5.130) 5.130 5.989 ( 1.592 0.000 -0.587) 1.696 6.006 ( -0.108 0.000 -2.426) 2.429 6.680 ( 2.575 -0.000 0.647) 2.655 6.737 ( -3.353 0.000 -1.199) 3.561 8.523 ( 1.158 -0.000 0.969) 1.510 8.545 ( -1.182 -0.000 0.867) 1.465 9.555 ( 0.547 -0.000 1.407) 1.510 9.568 ( -0.913 -0.000 0.650) 1.121 9.739 ( 0.551 0.000 -0.991) 1.134 9.756 ( -1.398 0.000 -1.946) 2.396 9.897 ( 0.714 0.000 -0.859) 1.117 9.899 ( 0.513 0.000 -1.644) 1.722 11.035 ( 3.069 -0.000 0.384) 3.093 11.099 ( -3.695 0.000 -0.744) 3.769 ======================= Grid point 105 (43/75) ======================= q-point: ( 0.00 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 -0.733 -0.668) 0.992 0.567 ( 0.000 1.276 0.167) 1.287 0.863 ( 0.000 -2.175 -0.357) 2.204 0.924 ( 0.000 3.260 0.467) 3.293 1.340 ( 0.000 -2.703 7.269) 7.756 1.556 ( 0.000 0.376 3.295) 3.316 1.579 ( 0.000 -3.721 -1.965) 4.209 1.738 ( 0.000 1.983 0.087) 1.985 1.744 ( 0.000 1.103 3.953) 4.104 1.934 ( 0.000 -2.935 4.949) 5.754 2.053 ( 0.000 -3.909 -1.876) 4.336 2.125 ( 0.000 1.904 -2.240) 2.940 2.270 ( 0.000 2.868 -3.833) 4.787 2.561 ( 0.000 1.730 4.360) 4.691 2.705 ( 0.000 -1.385 7.158) 7.291 2.955 ( 0.000 -1.785 -2.017) 2.693 3.259 ( 0.000 2.852 6.009) 6.652 3.730 ( 0.000 -1.293 6.202) 6.335 4.253 ( 0.000 -2.554 0.585) 2.620 4.302 ( 0.000 1.644 1.533) 2.248 4.535 ( 0.000 1.843 -7.149) 7.383 4.714 ( 0.000 -1.886 -0.535) 1.961 4.766 ( 0.000 2.904 -1.735) 3.383 4.779 ( 0.000 2.083 -5.113) 5.521 5.434 ( 0.000 -3.965 7.932) 8.868 5.507 ( 0.000 0.024 2.564) 2.564 5.538 ( 0.000 0.856 4.734) 4.811 5.576 ( 0.000 -0.732 4.068) 4.134 5.911 ( 0.000 -0.181 -3.874) 3.878 5.956 ( 0.000 0.955 -0.332) 1.011 6.671 ( 0.000 0.447 0.580) 0.732 6.754 ( 0.000 -0.763 -3.903) 3.977 8.512 ( 0.000 -0.134 0.723) 0.735 8.584 ( 0.000 -0.016 0.998) 0.998 9.525 ( 0.000 -3.624 -1.082) 3.782 9.599 ( 0.000 3.074 -0.796) 3.176 9.763 ( 0.000 -1.352 -0.526) 1.451 9.795 ( 0.000 1.529 -0.868) 1.758 9.822 ( 0.000 -0.353 1.234) 1.284 9.872 ( 0.000 1.010 0.795) 1.286 11.000 ( 0.000 -0.408 1.689) 1.737 11.147 ( 0.000 0.302 -2.041) 2.063 ======================= Grid point 106 (44/75) ======================= q-point: ( 0.20 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 1.437 -0.656 -0.700) 1.728 0.575 ( 0.715 1.061 -0.045) 1.280 0.857 ( -0.540 -2.015 -0.485) 2.142 0.914 ( -0.927 2.919 0.342) 3.081 1.394 ( 3.731 -2.208 4.327) 6.125 1.510 ( -3.608 1.026 3.235) 4.953 1.590 ( 2.276 -2.316 0.906) 3.371 1.752 ( 0.409 0.359 1.379) 1.483 1.792 ( 5.050 0.943 -0.948) 5.224 1.973 ( 3.064 -5.026 4.376) 7.335 2.058 ( 0.509 -3.610 -0.709) 3.714 2.126 ( -0.044 2.403 -0.652) 2.490 2.277 ( 1.227 3.123 -3.724) 5.013 2.542 ( -2.514 2.104 4.623) 5.667 2.708 ( 0.855 -0.977 6.614) 6.740 2.922 ( -3.507 -1.039 -1.308) 3.884 3.275 ( 1.913 2.009 6.026) 6.633 3.639 ( -8.474 -1.092 6.149) 10.527 4.275 ( 1.717 -2.265 0.475) 2.882 4.316 ( 1.189 1.031 1.947) 2.503 4.562 ( 2.884 1.859 -7.012) 7.806 4.709 ( -0.552 -1.377 -0.973) 1.774 4.759 ( -0.745 2.683 -3.022) 4.109 4.777 ( -0.264 1.953 -3.599) 4.103 5.418 ( -1.317 -2.928 6.213) 6.993 5.456 ( -3.082 -0.338 3.014) 4.324 5.573 ( 1.789 -1.587 4.847) 5.405 5.610 ( 2.840 0.828 5.419) 6.173 5.924 ( 1.231 0.031 -3.958) 4.146 5.961 ( 0.429 0.880 -0.995) 1.396 6.672 ( 0.089 0.303 0.305) 0.439 6.739 ( -1.500 -0.628 -3.453) 3.817 8.519 ( 0.731 -0.141 0.741) 1.050 8.577 ( -0.679 -0.014 0.985) 1.197 9.525 ( -0.014 -3.610 -1.093) 3.772 9.597 ( -0.138 2.956 -0.789) 3.062 9.750 ( -1.109 -0.768 -0.737) 1.537 9.767 ( -1.727 0.848 0.769) 2.072 9.854 ( 2.067 0.137 -0.146) 2.077 9.883 ( 0.934 0.730 0.789) 1.424 11.009 ( 1.024 -0.556 1.379) 1.806 11.131 ( -1.638 0.460 -1.609) 2.342 ======================= Grid point 107 (45/75) ======================= q-point: ( 0.40 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 1.026 -0.687 -0.583) 1.365 0.585 ( 0.212 0.870 -0.533) 1.042 0.849 ( -0.268 -1.807 -0.491) 1.892 0.899 ( -0.494 2.567 -0.177) 2.620 1.428 ( 0.709 -0.721 1.747) 2.019 1.454 ( -2.083 0.986 2.492) 3.394 1.668 ( 4.498 -1.359 0.762) 4.760 1.737 ( -1.897 0.276 0.565) 1.998 1.917 ( 7.394 -0.800 0.139) 7.438 2.000 ( -0.631 -5.199 1.458) 5.436 2.070 ( 0.693 -3.413 -0.843) 3.583 2.104 ( -2.530 -0.185 -0.837) 2.671 2.341 ( 5.664 3.806 1.023) 6.900 2.461 ( -5.875 3.181 4.381) 7.990 2.749 ( 3.560 -0.091 4.912) 6.067 2.836 ( -5.252 0.118 1.367) 5.428 3.339 ( 5.237 0.400 5.829) 7.846 3.470 ( -8.735 -0.580 6.083) 10.660 4.300 ( 0.806 -1.921 0.918) 2.277 4.332 ( 0.439 0.462 1.419) 1.556 4.628 ( 3.592 1.323 -5.657) 6.830 4.689 ( -1.852 0.773 -3.364) 3.917 4.743 ( -0.676 0.790 -3.333) 3.492 4.772 ( -0.181 2.319 -2.005) 3.071 5.400 ( -0.318 -1.770 4.081) 4.460 5.412 ( -1.568 -1.151 3.265) 3.801 5.597 ( 0.714 -3.066 6.295) 7.038 5.651 ( 1.288 1.688 6.247) 6.598 5.949 ( 1.208 0.301 -3.516) 3.729 5.965 ( -0.127 0.771 -2.721) 2.831 6.679 ( 0.752 -0.198 -0.649) 1.013 6.707 ( -1.662 -0.144 -2.193) 2.756 8.537 ( 1.104 -0.207 0.761) 1.357 8.560 ( -1.072 0.044 0.973) 1.448 9.524 ( -0.009 -3.587 -1.112) 3.756 9.595 ( -0.089 2.754 -0.782) 2.865 9.734 ( -0.427 -0.206 -0.100) 0.485 9.743 ( -0.782 0.706 0.545) 1.187 9.884 ( 1.080 0.105 -0.248) 1.113 9.895 ( 0.237 0.532 0.545) 0.798 11.035 ( 1.474 -1.319 0.523) 2.046 11.095 ( -1.854 1.239 -0.557) 2.299 ======================= Grid point 110 (46/75) ======================= q-point: ( 0.00 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.000 -0.362 -0.962) 1.028 0.579 ( 0.000 1.110 -0.031) 1.111 0.852 ( 0.000 -1.242 1.468) 1.923 0.950 ( 0.000 1.516 -0.701) 1.671 1.365 ( 0.000 -7.329 1.982) 7.592 1.501 ( 0.000 -5.238 -3.070) 6.071 1.577 ( 0.000 -1.248 -0.933) 1.558 1.728 ( 0.000 1.371 -4.279) 4.493 1.760 ( 0.000 0.381 -0.749) 0.840 1.852 ( 0.000 -7.556 -3.714) 8.420 1.999 ( 0.000 -1.266 1.188) 1.737 2.227 ( 0.000 7.215 -4.749) 8.638 2.305 ( 0.000 1.223 12.956) 13.014 2.648 ( 0.000 -0.021 4.147) 4.147 2.686 ( 0.000 -6.264 -2.412) 6.713 2.979 ( 0.000 -0.490 4.371) 4.398 3.410 ( 0.000 0.133 8.420) 8.422 3.778 ( 0.000 -2.706 2.263) 3.527 4.251 ( 0.000 -0.150 0.531) 0.552 4.371 ( 0.000 2.739 3.098) 4.135 4.502 ( 0.000 1.766 1.968) 2.644 4.722 ( 0.000 -0.004 2.661) 2.661 4.722 ( 0.000 3.122 -4.617) 5.574 4.787 ( 0.000 3.241 0.596) 3.295 5.503 ( 0.000 -4.267 3.092) 5.269 5.541 ( 0.000 -0.429 1.384) 1.449 5.546 ( 0.000 -3.132 0.297) 3.146 5.636 ( 0.000 -1.166 4.568) 4.714 5.859 ( 0.000 -0.276 -2.864) 2.877 5.971 ( 0.000 2.472 0.487) 2.520 6.661 ( 0.000 -0.251 -2.828) 2.839 6.679 ( 0.000 0.272 -3.587) 3.597 8.516 ( 0.000 -0.834 0.277) 0.879 8.607 ( 0.000 0.279 1.618) 1.642 9.461 ( 0.000 -3.105 -1.986) 3.686 9.614 ( 0.000 3.152 -1.301) 3.410 9.711 ( 0.000 -0.580 -2.705) 2.766 9.839 ( 0.000 1.601 2.442) 2.920 9.839 ( 0.000 -1.346 1.578) 2.075 9.911 ( 0.000 1.002 2.265) 2.477 11.023 ( 0.000 -1.108 1.936) 2.231 11.131 ( 0.000 1.480 -0.832) 1.698 ======================= Grid point 111 (47/75) ======================= q-point: ( 0.20 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 1.545 -0.281 -0.880) 1.800 0.580 ( 0.079 0.891 -0.343) 0.958 0.849 ( -0.253 -1.019 1.598) 1.912 0.936 ( -1.327 1.240 -0.461) 1.874 1.396 ( 2.220 -5.425 0.551) 5.887 1.494 ( -0.945 -4.297 -3.697) 5.746 1.587 ( 1.296 -1.453 0.083) 1.949 1.723 ( 0.164 1.117 -3.924) 4.083 1.780 ( 2.227 -1.322 -1.152) 2.834 1.870 ( 1.443 -7.707 -3.468) 8.574 2.016 ( 1.686 -0.716 1.348) 2.275 2.222 ( -1.690 5.274 -2.344) 6.014 2.334 ( 3.890 2.280 10.012) 10.981 2.613 ( -2.944 -1.045 1.417) 3.430 2.727 ( 3.296 -4.260 1.048) 5.487 2.953 ( -2.696 -0.756 4.640) 5.419 3.409 ( 0.122 -0.231 7.352) 7.357 3.694 ( -7.697 -2.038 2.551) 8.361 4.294 ( 3.519 -0.646 2.792) 4.538 4.382 ( 0.885 1.598 3.775) 4.193 4.516 ( 1.703 2.728 -0.371) 3.237 4.699 ( -1.902 2.819 -2.815) 4.414 4.728 ( 0.044 0.534 0.604) 0.807 4.787 ( 0.010 3.238 0.515) 3.279 5.465 ( -3.199 -3.003 1.874) 4.771 5.488 ( -2.443 -1.420 2.193) 3.577 5.606 ( 3.288 -2.845 0.974) 4.456 5.660 ( 1.695 -2.826 3.467) 4.783 5.874 ( 1.234 0.367 -3.396) 3.632 5.974 ( 0.340 2.879 1.364) 3.203 6.658 ( -0.252 -0.286 -2.695) 2.722 6.673 ( -0.589 0.323 -3.280) 3.348 8.523 ( 0.725 -0.853 0.276) 1.152 8.599 ( -0.742 0.246 1.559) 1.744 9.461 ( -0.031 -3.080 -2.008) 3.676 9.608 ( -0.547 2.747 -1.558) 3.205 9.718 ( 0.730 -0.169 -1.566) 1.736 9.804 ( -2.037 0.274 2.080) 2.924 9.868 ( 1.477 0.142 1.385) 2.030 9.918 ( 0.556 0.858 2.072) 2.311 11.025 ( 0.289 -1.189 1.621) 2.031 11.122 ( -0.876 1.481 -0.566) 1.811 ======================= Grid point 112 (48/75) ======================= q-point: ( 0.40 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 1.311 -0.246 -0.558) 1.446 0.577 ( -0.434 0.504 -1.087) 1.274 0.847 ( 0.019 -0.568 1.863) 1.948 0.913 ( -0.798 0.967 -0.231) 1.275 1.427 ( 1.318 -2.781 -0.545) 3.126 1.464 ( -1.888 -2.612 -2.963) 4.378 1.620 ( 1.511 -1.624 -1.558) 2.711 1.717 ( -0.649 0.739 -3.631) 3.762 1.850 ( 3.653 -5.858 -2.915) 7.494 1.890 ( 0.511 -7.668 -2.287) 8.018 2.064 ( 3.870 1.693 2.112) 4.723 2.157 ( -4.902 3.634 1.816) 6.367 2.434 ( 5.810 1.519 4.580) 7.553 2.545 ( -4.363 0.591 2.150) 4.900 2.796 ( 3.927 -3.132 2.633) 5.672 2.888 ( -3.947 -1.494 5.106) 6.625 3.424 ( 1.546 -1.811 3.978) 4.637 3.554 ( -5.854 -0.435 4.872) 7.628 4.350 ( 2.200 -0.421 5.938) 6.347 4.387 ( -0.492 -0.377 4.933) 4.972 4.571 ( 3.989 3.484 -3.743) 6.485 4.648 ( -3.576 3.825 -4.362) 6.815 4.727 ( -0.079 0.167 1.310) 1.323 4.787 ( 0.010 3.247 0.421) 3.274 5.418 ( -1.423 -2.464 0.986) 3.011 5.455 ( -0.985 -1.208 2.864) 3.261 5.656 ( 1.862 -4.453 3.955) 6.240 5.680 ( 0.374 -3.511 -0.132) 3.534 5.891 ( 0.423 1.111 -5.456) 5.584 5.982 ( 0.351 3.614 3.511) 5.051 6.655 ( -0.024 -0.161 -2.231) 2.237 6.662 ( -0.503 0.223 -3.008) 3.058 8.539 ( 0.783 -0.989 0.192) 1.276 8.583 ( -0.793 0.299 1.544) 1.762 9.460 ( -0.018 -3.040 -2.036) 3.659 9.599 ( -0.283 2.297 -1.771) 2.914 9.736 ( 1.143 0.230 0.355) 1.218 9.768 ( -1.688 0.465 1.413) 2.250 9.891 ( 0.805 0.145 0.828) 1.164 9.925 ( 0.134 0.757 1.801) 1.958 11.032 ( 0.287 -1.426 0.934) 1.729 11.105 ( -0.651 1.588 0.041) 1.717 ======================= Grid point 115 (49/75) ======================= q-point: ( 0.00 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 0.000 0.123 -0.856) 0.865 0.592 ( 0.000 0.697 0.582) 0.908 0.870 ( 0.000 -2.028 1.489) 2.516 0.940 ( 0.000 -1.359 0.220) 1.376 1.253 ( 0.000 -12.090 -3.347) 12.545 1.351 ( 0.000 -7.391 -6.333) 9.734 1.512 ( 0.000 -1.630 -3.833) 4.165 1.626 ( 0.000 -0.284 -8.747) 8.752 1.721 ( 0.000 -4.917 0.034) 4.917 1.793 ( 0.000 -4.840 4.650) 6.711 2.073 ( 0.000 4.620 3.672) 5.901 2.195 ( 0.000 1.737 -4.483) 4.808 2.404 ( 0.000 -5.421 -4.594) 7.106 2.662 ( 0.000 -1.752 9.501) 9.661 2.680 ( 0.000 -3.683 1.600) 4.015 3.062 ( 0.000 -0.998 6.261) 6.340 3.502 ( 0.000 -4.383 4.704) 6.430 3.767 ( 0.000 -2.411 0.073) 2.412 4.248 ( 0.000 5.330 -3.676) 6.475 4.478 ( 0.000 0.804 7.251) 7.295 4.611 ( 0.000 2.272 6.205) 6.608 4.702 ( 0.000 3.201 -0.436) 3.231 4.799 ( 0.000 1.371 5.259) 5.435 4.854 ( 0.000 4.219 2.702) 5.010 5.394 ( 0.000 -4.643 -6.079) 7.650 5.541 ( 0.000 -1.434 -0.043) 1.435 5.583 ( 0.000 -4.050 5.110) 6.520 5.712 ( 0.000 0.147 5.135) 5.137 5.788 ( 0.000 -0.911 -4.630) 4.719 6.007 ( 0.000 1.787 0.282) 1.809 6.586 ( 0.000 -1.388 -3.874) 4.115 6.633 ( 0.000 1.865 -4.176) 4.574 8.506 ( 0.000 -1.594 0.218) 1.609 8.640 ( 0.000 0.611 1.527) 1.645 9.405 ( 0.000 -2.163 -1.109) 2.431 9.611 ( 0.000 2.868 -3.201) 4.298 9.670 ( 0.000 -0.022 -1.767) 1.767 9.851 ( 0.000 -2.127 2.106) 2.993 9.900 ( 0.000 2.190 2.354) 3.216 9.950 ( 0.000 -0.298 1.513) 1.542 11.043 ( 0.000 -1.300 1.916) 2.315 11.151 ( 0.000 2.550 0.640) 2.629 ======================= Grid point 116 (50/75) ======================= q-point: ( 0.20 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 1.732 0.134 -0.767) 1.899 0.587 ( -0.671 0.521 0.298) 0.900 0.873 ( 0.411 -1.705 1.992) 2.654 0.930 ( -0.833 -1.413 0.459) 1.703 1.290 ( 2.314 -10.004 -3.766) 10.937 1.336 ( -0.467 -6.807 -6.489) 9.416 1.533 ( 1.912 -2.632 -3.243) 4.593 1.624 ( -0.390 -1.535 -9.006) 9.144 1.746 ( 2.676 -4.488 2.004) 5.596 1.811 ( 1.536 -4.032 4.090) 5.946 2.086 ( 1.556 4.475 3.002) 5.609 2.204 ( 0.634 1.916 -4.091) 4.562 2.407 ( 0.577 -5.663 -4.324) 7.149 2.618 ( -3.267 -2.594 5.357) 6.790 2.727 ( 3.608 -3.517 4.005) 6.436 3.037 ( -2.696 -1.383 6.416) 7.096 3.477 ( -2.491 -4.374 3.344) 6.043 3.704 ( -5.331 -1.367 1.138) 5.620 4.309 ( 5.585 4.066 -2.784) 7.448 4.489 ( 0.897 0.739 7.041) 7.136 4.606 ( -0.423 2.700 5.631) 6.260 4.688 ( -1.551 3.316 -0.075) 3.662 4.793 ( -0.643 1.277 4.797) 5.006 4.853 ( -0.103 4.380 2.440) 5.014 5.392 ( -0.435 -4.634 -4.556) 6.513 5.500 ( -2.552 -1.964 0.993) 3.370 5.588 ( -0.406 -1.874 0.471) 1.975 5.712 ( 0.480 -3.958 6.480) 7.608 5.799 ( 0.387 0.947 -5.628) 5.720 6.043 ( 3.291 2.570 2.265) 4.750 6.586 ( 0.092 -1.134 -4.005) 4.163 6.630 ( -0.394 1.537 -3.828) 4.144 8.513 ( 0.688 -1.616 0.218) 1.770 8.630 ( -0.966 0.429 1.387) 1.744 9.405 ( -0.011 -2.150 -1.093) 2.412 9.593 ( -1.222 1.845 -3.294) 3.969 9.702 ( 2.629 0.902 -0.897) 2.920 9.836 ( -1.508 -1.063 2.398) 3.026 9.903 ( 0.450 1.378 1.706) 2.239 9.953 ( 0.193 -0.246 1.315) 1.352 11.041 ( -0.111 -1.272 1.824) 2.226 11.141 ( -0.860 2.185 0.523) 2.406 ======================= Grid point 117 (51/75) ======================= q-point: ( 0.40 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 1.827 -0.006 -0.593) 1.921 0.567 ( -1.421 0.119 -0.216) 1.443 0.884 ( 0.567 -0.882 2.600) 2.804 0.916 ( -0.607 -1.592 1.031) 1.991 1.285 ( -0.929 -7.684 -7.973) 11.112 1.366 ( 1.634 -5.179 -2.773) 6.098 1.569 ( 1.782 -4.057 -2.767) 5.225 1.609 ( -1.141 -2.942 -7.815) 8.428 1.803 ( 2.756 -4.005 2.711) 5.567 1.830 ( -0.036 -3.684 3.430) 5.034 2.133 ( 3.001 4.733 1.470) 5.794 2.202 ( -1.038 3.444 -1.829) 4.036 2.435 ( 2.293 -6.482 -2.582) 7.344 2.548 ( -3.732 -4.209 0.837) 5.687 2.802 ( 3.838 -4.071 3.476) 6.587 2.970 ( -3.687 -2.002 6.666) 7.876 3.429 ( -1.914 -4.121 1.253) 4.713 3.624 ( -2.442 -0.328 3.259) 4.086 4.413 ( 4.725 1.693 0.193) 5.022 4.494 ( -0.873 1.462 4.492) 4.804 4.607 ( 1.059 3.564 4.021) 5.476 4.647 ( -2.699 3.475 1.793) 4.751 4.780 ( -0.492 1.122 3.720) 3.917 4.851 ( -0.056 4.606 2.068) 5.049 5.377 ( -0.723 -4.281 -1.735) 4.675 5.474 ( -0.472 -1.391 0.739) 1.644 5.579 ( -0.227 -2.743 -3.365) 4.347 5.723 ( 0.474 -6.004 7.401) 9.542 5.797 ( -0.245 2.295 -6.739) 7.123 6.097 ( 1.826 3.610 4.367) 5.953 6.589 ( 0.192 -0.399 -4.572) 4.593 6.621 ( -0.410 0.632 -2.976) 3.070 8.527 ( 0.620 -1.683 0.233) 1.808 8.611 ( -0.787 0.177 1.157) 1.411 9.405 ( 0.000 -2.134 -1.053) 2.380 9.577 ( -0.457 1.316 -3.348) 3.626 9.752 ( 2.719 1.016 0.804) 3.012 9.800 ( -2.357 0.221 2.084) 3.154 9.914 ( 0.552 1.017 1.121) 1.611 9.953 ( -0.131 -0.427 0.902) 1.006 11.040 ( -0.064 -1.222 1.645) 2.050 11.127 ( -0.531 1.608 0.378) 1.735 ======================= Grid point 120 (52/75) ======================= q-point: ( 0.00 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 0.595 0.065) 0.599 0.610 ( 0.000 0.227 0.930) 0.957 0.840 ( 0.000 -7.459 1.635) 7.636 0.950 ( 0.000 -3.104 2.818) 4.192 1.035 ( 0.000 -14.285 -4.950) 15.118 1.165 ( 0.000 -5.991 -7.233) 9.393 1.443 ( 0.000 -0.900 -2.444) 2.605 1.459 ( 0.000 -4.609 -7.173) 8.526 1.668 ( 0.000 -6.469 0.460) 6.485 1.823 ( 0.000 -11.070 4.227) 11.850 2.087 ( 0.000 -5.557 -3.127) 6.376 2.174 ( 0.000 3.257 2.455) 4.078 2.262 ( 0.000 2.555 -6.652) 7.126 2.635 ( 0.000 -5.528 -0.399) 5.542 2.807 ( 0.000 -1.979 7.788) 8.035 3.139 ( 0.000 -2.615 3.060) 4.025 3.513 ( 0.000 -4.848 4.513) 6.624 3.733 ( 0.000 -1.593 -1.886) 2.469 4.258 ( 0.000 8.032 -2.848) 8.522 4.594 ( 0.000 0.088 4.976) 4.976 4.689 ( 0.000 4.392 1.155) 4.541 4.802 ( 0.000 1.020 5.544) 5.637 4.897 ( 0.000 1.547 3.625) 3.941 4.968 ( 0.000 4.815 5.101) 7.014 5.266 ( 0.000 -3.908 -2.328) 4.549 5.514 ( 0.000 -2.156 -0.979) 2.367 5.595 ( 0.000 -3.033 -0.164) 3.037 5.712 ( 0.000 -1.471 -1.891) 2.396 5.815 ( 0.000 2.292 5.791) 6.228 6.004 ( 0.000 -0.514 -1.289) 1.388 6.503 ( 0.000 -1.276 -4.564) 4.740 6.580 ( 0.000 0.965 -3.540) 3.669 8.498 ( 0.000 -1.930 1.132) 2.238 8.660 ( 0.000 0.584 0.005) 0.585 9.386 ( 0.000 -1.424 1.110) 1.805 9.556 ( 0.000 1.360 -5.678) 5.839 9.651 ( 0.000 0.357 -0.800) 0.876 9.864 ( 0.000 -2.416 1.869) 3.054 9.958 ( 0.000 -1.116 0.798) 1.372 9.959 ( 0.000 2.739 1.526) 3.136 11.059 ( 0.000 -0.920 1.334) 1.621 11.197 ( 0.000 2.864 1.176) 3.096 ======================= Grid point 121 (53/75) ======================= q-point: ( 0.20 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 1.609 0.297 -0.029) 1.637 0.602 ( -1.014 0.248 0.993) 1.441 0.857 ( 1.675 -6.431 1.388) 6.789 0.931 ( -1.265 -4.133 2.084) 4.799 1.093 ( 2.218 -10.585 -5.494) 12.130 1.180 ( 3.576 -6.898 -3.085) 8.360 1.422 ( -2.282 -6.001 -9.074) 11.116 1.459 ( 1.123 -1.641 -2.631) 3.298 1.727 ( 5.016 -5.313 1.361) 7.432 1.860 ( 3.383 -7.859 5.156) 9.990 2.085 ( 0.339 -7.870 -3.986) 8.829 2.178 ( 0.637 3.219 1.964) 3.824 2.261 ( 0.083 1.259 -6.491) 6.613 2.613 ( -3.483 -4.459 -0.264) 5.665 2.801 ( 0.375 -3.147 6.665) 7.380 3.105 ( -3.595 -2.931 2.283) 5.170 3.481 ( -2.874 -4.119 4.606) 6.814 3.691 ( -3.621 -1.438 -1.445) 4.156 4.316 ( 5.447 6.947 -2.564) 9.192 4.589 ( -1.073 1.036 3.224) 3.552 4.691 ( 0.451 3.566 2.509) 4.384 4.796 ( -0.570 1.351 5.638) 5.825 4.889 ( -0.990 1.249 4.044) 4.347 4.952 ( -1.402 4.706 3.497) 6.028 5.283 ( 1.581 -3.789 -1.340) 4.319 5.481 ( -2.617 -2.011 -0.672) 3.368 5.568 ( -2.900 -2.607 -0.096) 3.900 5.673 ( -1.683 -1.474 -5.739) 6.160 5.844 ( 1.812 0.450 8.773) 8.969 6.079 ( 6.140 1.710 -1.121) 6.471 6.504 ( 0.059 -1.379 -4.233) 4.452 6.577 ( -0.317 0.700 -3.515) 3.598 8.505 ( 0.711 -2.005 1.196) 2.441 8.643 ( -1.649 0.013 -0.316) 1.679 9.386 ( 0.041 -1.415 1.138) 1.816 9.532 ( -1.635 0.252 -5.086) 5.348 9.703 ( 4.360 1.647 -0.527) 4.690 9.863 ( -0.307 -1.815 2.057) 2.761 9.942 ( -0.860 0.769 1.093) 1.589 9.964 ( -0.196 0.755 0.537) 0.947 11.059 ( 0.050 -0.987 1.589) 1.871 11.175 ( -2.001 1.999 0.591) 2.889 ======================= Grid point 122 (54/75) ======================= q-point: ( 0.40 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 1.896 -0.150 0.328) 1.930 0.575 ( -1.741 0.050 0.860) 1.942 0.891 ( 1.568 -4.057 0.903) 4.442 0.912 ( -0.733 -4.308 1.503) 4.621 1.085 ( -1.171 -10.160 -3.349) 10.762 1.256 ( 2.104 -6.602 -3.533) 7.778 1.415 ( 1.358 -5.526 -8.128) 9.922 1.469 ( -0.233 -4.010 -3.479) 5.314 1.817 ( 4.117 -3.300 2.923) 6.031 1.893 ( -0.765 -1.541 5.307) 5.579 2.124 ( 3.228 -9.453 -4.079) 10.790 2.186 ( -0.619 -0.139 -0.509) 0.814 2.305 ( 6.316 -1.192 -3.873) 7.504 2.486 ( -9.536 -4.150 -1.213) 10.471 2.836 ( 2.475 -4.350 5.250) 7.253 3.024 ( -3.959 -2.864 0.590) 4.922 3.437 ( -1.329 -3.184 5.768) 6.721 3.634 ( -1.927 -1.405 -1.449) 2.791 4.429 ( 6.155 5.040 -1.586) 8.112 4.538 ( -4.386 3.218 -0.386) 5.454 4.709 ( 1.123 1.945 4.901) 5.391 4.786 ( -0.475 1.877 5.986) 6.291 4.862 ( -1.374 1.037 4.303) 4.635 4.932 ( -0.531 4.618 1.049) 4.765 5.311 ( 1.073 -3.768 1.039) 4.053 5.450 ( -0.469 -1.467 -1.567) 2.197 5.516 ( -2.035 -2.741 -0.799) 3.506 5.656 ( -0.441 -1.374 -7.202) 7.345 5.869 ( 0.776 -0.055 10.638) 10.666 6.171 ( 2.948 3.615 -1.176) 4.811 6.505 ( 0.068 -1.556 -3.488) 3.820 6.569 ( -0.404 -0.046 -3.600) 3.623 8.521 ( 0.758 -2.121 1.572) 2.747 8.612 ( -1.286 -0.770 -1.038) 1.823 9.387 ( 0.045 -1.404 1.220) 1.861 9.511 ( -0.578 -0.324 -4.893) 4.938 9.782 ( 3.697 1.380 1.151) 4.110 9.844 ( -1.851 0.914 2.047) 2.907 9.937 ( 0.385 -0.256 0.168) 0.492 9.953 ( -0.890 0.848 0.056) 1.231 11.061 ( 0.130 -1.144 2.336) 2.604 11.141 ( -1.265 0.848 -0.603) 1.638 ======================= Grid point 125 (55/75) ======================= q-point: ( 0.00 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 -1.469 0.000) 1.469 0.624 ( 0.000 0.299 -0.000) 0.299 0.763 ( 0.000 -14.312 0.000) 14.312 0.843 ( 0.000 -12.318 0.000) 12.318 0.943 ( 0.000 -3.888 0.000) 3.888 1.003 ( 0.000 -7.394 0.000) 7.394 1.344 ( 0.000 -5.020 0.000) 5.020 1.420 ( 0.000 0.620 -0.000) 0.620 1.601 ( 0.000 -6.897 0.000) 6.897 1.655 ( 0.000 -19.428 0.000) 19.428 2.076 ( 0.000 1.316 -0.000) 1.316 2.193 ( 0.000 -3.928 0.000) 3.928 2.226 ( 0.000 1.803 -0.000) 1.803 2.589 ( 0.000 -1.757 0.000) 1.757 2.863 ( 0.000 -1.921 0.000) 1.921 3.106 ( 0.000 -3.870 0.000) 3.870 3.542 ( 0.000 -2.982 0.000) 2.982 3.692 ( 0.000 -0.284 0.000) 0.284 4.322 ( 0.000 8.718 -0.000) 8.718 4.647 ( 0.000 2.058 -0.000) 2.058 4.748 ( 0.000 2.289 -0.000) 2.289 4.831 ( 0.000 -0.527 0.000) 0.527 4.939 ( 0.000 -0.188 0.000) 0.188 5.076 ( 0.000 4.915 -0.000) 4.915 5.238 ( 0.000 -2.149 0.000) 2.149 5.475 ( 0.000 -2.415 0.000) 2.415 5.555 ( 0.000 -1.854 0.000) 1.854 5.684 ( 0.000 -1.612 0.000) 1.612 5.932 ( 0.000 5.375 -0.000) 5.375 5.971 ( 0.000 -2.423 0.000) 2.423 6.424 ( 0.000 -2.641 0.000) 2.641 6.547 ( 0.000 -0.414 0.000) 0.414 8.494 ( 0.000 -2.091 0.000) 2.091 8.662 ( 0.000 0.651 -0.000) 0.651 9.399 ( 0.000 -1.135 0.000) 1.135 9.486 ( 0.000 -0.269 0.000) 0.269 9.649 ( 0.000 0.484 -0.000) 0.484 9.852 ( 0.000 -2.736 0.000) 2.736 9.960 ( 0.000 -0.556 0.000) 0.556 10.002 ( 0.000 2.866 -0.000) 2.866 11.064 ( 0.000 -0.677 0.000) 0.677 11.237 ( 0.000 2.628 -0.000) 2.628 ======================= Grid point 126 (56/75) ======================= q-point: ( 0.20 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 1.631 -0.711 0.000) 1.779 0.619 ( -0.941 0.600 -0.000) 1.116 0.785 ( 2.250 -12.209 0.000) 12.415 0.869 ( 0.552 -10.186 0.000) 10.201 0.948 ( 0.711 -5.515 0.000) 5.560 1.093 ( 9.593 -5.325 0.000) 10.972 1.254 ( -7.027 -7.932 0.000) 10.597 1.428 ( 0.201 0.113 -0.000) 0.231 1.679 ( 6.038 -8.729 0.000) 10.614 1.722 ( 7.727 -15.922 0.000) 17.698 2.049 ( -2.951 0.457 -0.000) 2.987 2.169 ( -2.890 -6.231 0.000) 6.869 2.240 ( 2.066 3.316 -0.000) 3.907 2.585 ( -1.919 0.406 -0.000) 1.962 2.833 ( -1.758 -4.179 0.000) 4.534 3.061 ( -4.649 -4.008 0.000) 6.138 3.523 ( -1.358 -2.328 0.000) 2.695 3.647 ( -4.193 -0.763 0.000) 4.262 4.373 ( 4.847 8.013 -0.000) 9.365 4.637 ( -1.671 2.906 -0.000) 3.352 4.752 ( 0.753 1.454 -0.000) 1.637 4.832 ( -0.004 -0.237 0.000) 0.237 4.931 ( -0.707 -0.049 0.000) 0.709 5.028 ( -4.329 2.393 -0.000) 4.946 5.275 ( 3.417 -0.648 0.000) 3.478 5.451 ( -2.088 -1.511 0.000) 2.577 5.544 ( -1.806 -3.693 0.000) 4.111 5.590 ( -4.989 -0.026 0.000) 4.989 5.993 ( 3.874 -1.285 0.000) 4.081 6.048 ( 5.865 4.944 -0.000) 7.671 6.434 ( 1.159 -2.669 0.000) 2.910 6.540 ( -0.881 -0.683 0.000) 1.115 8.501 ( 0.793 -2.262 0.000) 2.397 8.630 ( -2.984 -0.830 0.000) 3.097 9.402 ( 0.282 -1.141 0.000) 1.176 9.458 ( -1.928 -1.088 0.000) 2.214 9.718 ( 5.702 2.206 -0.000) 6.114 9.854 ( 0.162 -2.629 0.000) 2.634 9.955 ( -0.427 -0.144 0.000) 0.451 9.993 ( -0.926 3.203 -0.000) 3.334 11.067 ( 0.347 -0.835 0.000) 0.905 11.194 ( -3.904 0.745 -0.000) 3.974 ======================= Grid point 127 (57/75) ======================= q-point: ( 0.40 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 2.593 0.049 -0.000) 2.594 0.587 ( -2.378 0.441 -0.000) 2.418 0.831 ( 2.179 -7.371 0.000) 7.686 0.860 ( -1.077 -7.050 0.000) 7.131 0.986 ( 3.990 -9.951 0.000) 10.721 1.094 ( -7.078 -9.690 0.000) 12.000 1.302 ( 8.255 -3.250 0.000) 8.872 1.405 ( -3.096 -1.533 0.000) 3.455 1.813 ( 7.802 -5.869 0.000) 9.763 1.886 ( 6.321 -9.900 0.000) 11.746 1.981 ( -1.850 -6.091 0.000) 6.365 2.085 ( -6.408 -11.151 0.000) 12.862 2.316 ( 6.548 4.616 -0.000) 8.011 2.473 ( -9.205 2.792 -0.000) 9.619 2.855 ( 3.963 -5.206 0.000) 6.543 2.954 ( -6.241 -4.432 0.000) 7.655 3.517 ( 1.127 -1.502 0.000) 1.878 3.566 ( -3.930 -1.347 0.000) 4.154 4.475 ( 5.801 6.304 -0.000) 8.567 4.575 ( -4.753 4.449 -0.000) 6.510 4.782 ( 2.283 0.449 -0.000) 2.327 4.821 ( -1.488 0.066 -0.000) 1.489 4.924 ( 0.363 0.317 -0.000) 0.482 4.954 ( -3.022 0.729 -0.000) 3.109 5.345 ( 3.757 -0.058 0.000) 3.758 5.407 ( -2.892 -0.610 0.000) 2.955 5.513 ( -0.104 -2.559 0.000) 2.561 5.536 ( -2.081 -0.689 0.000) 2.192 6.068 ( 3.707 0.802 -0.000) 3.793 6.106 ( 0.188 3.748 -0.000) 3.752 6.467 ( 2.313 -2.475 0.000) 3.388 6.511 ( -2.219 -1.636 0.000) 2.757 8.525 ( 1.930 -2.514 0.000) 3.169 8.571 ( -2.995 -2.293 0.000) 3.772 9.411 ( 0.735 -1.172 0.000) 1.384 9.429 ( -1.231 -1.251 0.000) 1.755 9.812 ( 3.816 1.349 -0.000) 4.047 9.852 ( -0.745 -1.685 0.000) 1.842 9.952 ( 0.312 1.580 -0.000) 1.610 9.970 ( -1.439 3.421 -0.000) 3.712 11.081 ( 1.392 -1.184 0.000) 1.827 11.123 ( -3.226 -1.074 0.000) 3.400 ======================= Grid point 150 (58/75) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 0.000 -1.300) 1.300 0.565 ( 0.000 -0.000 0.422) 0.422 0.891 ( 0.000 -0.000 1.840) 1.840 0.909 ( 0.000 -0.000 0.391) 0.391 1.449 ( 0.000 -0.000 3.385) 3.385 1.567 ( 0.000 0.000 -0.825) 0.825 1.614 ( 0.000 -0.000 2.814) 2.814 1.702 ( 0.000 0.000 -6.781) 6.781 1.715 ( 0.000 0.000 -0.931) 0.931 2.011 ( 0.000 0.000 -5.509) 5.509 2.031 ( 0.000 0.000 -2.746) 2.746 2.073 ( 0.000 0.000 -0.758) 0.758 2.291 ( 0.000 -0.000 12.879) 12.879 2.644 ( 0.000 -0.000 5.940) 5.940 2.759 ( 0.000 0.000 -1.767) 1.767 2.980 ( 0.000 -0.000 4.308) 4.308 3.410 ( 0.000 -0.000 11.344) 11.344 3.805 ( 0.000 -0.000 1.782) 1.782 4.266 ( 0.000 0.000 -5.295) 5.295 4.320 ( 0.000 -0.000 5.115) 5.115 4.491 ( 0.000 -0.000 4.799) 4.799 4.689 ( 0.000 0.000 -4.520) 4.520 4.733 ( 0.000 -0.000 0.516) 0.516 4.739 ( 0.000 -0.000 1.695) 1.695 5.545 ( 0.000 -0.000 1.903) 1.903 5.553 ( 0.000 -0.000 4.042) 4.042 5.575 ( 0.000 0.000 -1.436) 1.436 5.647 ( 0.000 -0.000 3.493) 3.493 5.875 ( 0.000 -0.000 0.524) 0.524 5.931 ( 0.000 0.000 -1.846) 1.846 6.655 ( 0.000 0.000 -2.175) 2.175 6.685 ( 0.000 0.000 -4.428) 4.428 8.526 ( 0.000 -0.000 0.777) 0.777 8.602 ( 0.000 -0.000 1.163) 1.163 9.535 ( 0.000 0.000 -2.165) 2.165 9.539 ( 0.000 0.000 -1.683) 1.683 9.719 ( 0.000 0.000 -3.255) 3.255 9.820 ( 0.000 -0.000 2.577) 2.577 9.864 ( 0.000 -0.000 2.841) 2.841 9.891 ( 0.000 -0.000 2.136) 2.136 11.036 ( 0.000 -0.000 2.274) 2.274 11.113 ( 0.000 0.000 -1.582) 1.582 ======================= Grid point 151 (59/75) ======================= q-point: ( 0.20 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 1.505 0.000 -1.169) 1.906 0.569 ( 0.358 -0.000 0.095) 0.371 0.882 ( -0.748 -0.000 1.773) 1.924 0.900 ( -0.908 -0.000 0.535) 1.054 1.458 ( 0.319 -0.000 2.009) 2.034 1.562 ( -4.155 -0.000 2.004) 4.613 1.595 ( 2.961 0.000 -1.227) 3.205 1.705 ( -0.302 0.000 -5.183) 5.192 1.771 ( 5.912 0.000 -0.513) 5.934 2.020 ( 1.017 0.000 -4.548) 4.660 2.029 ( -0.048 0.000 -2.038) 2.039 2.113 ( 2.077 0.000 -3.983) 4.492 2.307 ( 2.578 -0.000 13.637) 13.879 2.614 ( -3.206 -0.000 4.442) 5.478 2.782 ( 2.263 -0.000 1.146) 2.537 2.958 ( -2.298 -0.000 4.773) 5.298 3.413 ( 0.588 -0.000 9.930) 9.948 3.713 ( -8.376 -0.000 1.673) 8.541 4.325 ( 4.820 0.000 -2.671) 5.511 4.334 ( 1.408 -0.000 5.235) 5.421 4.493 ( 0.494 -0.000 2.877) 2.919 4.667 ( -2.245 0.000 -4.052) 4.632 4.733 ( 0.036 -0.000 0.490) 0.491 4.742 ( 0.104 -0.000 0.926) 0.931 5.497 ( -2.827 -0.000 1.518) 3.209 5.501 ( -3.554 -0.000 2.774) 4.508 5.635 ( 3.970 0.000 -0.991) 4.092 5.695 ( 3.145 -0.000 4.282) 5.313 5.883 ( 0.775 -0.000 0.661) 1.019 5.927 ( -0.516 0.000 -2.075) 2.139 6.654 ( -0.103 0.000 -2.169) 2.171 6.678 ( -0.754 0.000 -3.997) 4.067 8.534 ( 0.774 -0.000 0.800) 1.113 8.595 ( -0.741 -0.000 1.115) 1.339 9.534 ( -0.121 0.000 -2.220) 2.224 9.537 ( -0.152 0.000 -1.768) 1.775 9.722 ( 0.377 0.000 -2.053) 2.088 9.798 ( -1.904 -0.000 2.393) 3.058 9.876 ( 1.100 -0.000 2.266) 2.519 9.902 ( 0.798 -0.000 1.910) 2.070 11.041 ( 0.514 -0.000 1.911) 1.979 11.103 ( -1.031 0.000 -1.211) 1.591 ======================= Grid point 152 (60/75) ======================= q-point: ( 0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 1.482 0.000 -0.881) 1.724 0.571 ( -0.390 0.000 -0.469) 0.610 0.873 ( -0.041 -0.000 1.454) 1.455 0.881 ( -0.889 -0.000 0.952) 1.302 1.463 ( 0.719 -0.000 1.549) 1.708 1.495 ( -2.778 -0.000 1.862) 3.345 1.651 ( 2.576 0.000 -3.155) 4.073 1.688 ( -1.507 0.000 -4.287) 4.544 1.911 ( 7.934 0.000 -1.159) 8.018 2.013 ( -2.567 0.000 -2.273) 3.429 2.048 ( 2.063 0.000 -2.516) 3.254 2.098 ( -3.008 0.000 -2.468) 3.891 2.404 ( 7.040 -0.000 9.213) 11.594 2.529 ( -5.923 -0.000 5.188) 7.873 2.836 ( 3.392 -0.000 4.362) 5.525 2.902 ( -3.586 -0.000 5.398) 6.480 3.447 ( 3.579 -0.000 6.403) 7.336 3.553 ( -7.829 -0.000 3.081) 8.413 4.365 ( 1.734 -0.000 5.475) 5.743 4.382 ( 0.589 -0.000 3.989) 4.033 4.531 ( 3.857 0.000 -3.184) 5.001 4.609 ( -3.983 0.000 -4.272) 5.841 4.735 ( 0.210 -0.000 0.434) 0.482 4.740 ( -0.253 -0.000 0.470) 0.534 5.454 ( -1.224 -0.000 1.938) 2.292 5.456 ( -1.344 -0.000 1.724) 2.186 5.702 ( 2.960 -0.000 0.124) 2.963 5.730 ( 0.222 -0.000 3.056) 3.064 5.899 ( 0.838 -0.000 0.112) 0.845 5.914 ( -0.813 0.000 -1.592) 1.788 6.654 ( 0.185 0.000 -2.362) 2.369 6.663 ( -0.722 0.000 -3.062) 3.146 8.553 ( 1.243 -0.000 0.875) 1.520 8.576 ( -1.223 -0.000 0.997) 1.578 9.533 ( -0.003 0.000 -2.191) 2.191 9.534 ( -0.158 0.000 -1.984) 1.991 9.735 ( 1.078 -0.000 0.067) 1.080 9.762 ( -1.799 -0.000 1.625) 2.424 9.898 ( 1.065 -0.000 1.581) 1.906 9.909 ( -0.120 -0.000 1.553) 1.558 11.055 ( 1.090 -0.000 0.955) 1.449 11.079 ( -1.411 0.000 -0.240) 1.431 ======================= Grid point 155 (61/75) ======================= q-point: ( 0.00 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 -0.044 -1.328) 1.329 0.579 ( 0.000 0.411 1.001) 1.082 0.907 ( 0.000 -1.498 1.862) 2.390 0.952 ( 0.000 0.192 3.350) 3.356 1.455 ( 0.000 -5.127 0.446) 5.146 1.497 ( 0.000 -6.267 -5.767) 8.517 1.581 ( 0.000 -6.227 -2.500) 6.710 1.596 ( 0.000 3.133 -5.680) 6.487 1.738 ( 0.000 4.153 -0.025) 4.153 1.908 ( 0.000 -5.615 0.230) 5.620 2.002 ( 0.000 1.286 -0.343) 1.331 2.083 ( 0.000 6.234 -2.546) 6.734 2.526 ( 0.000 -3.843 9.815) 10.541 2.685 ( 0.000 -0.472 -1.924) 1.981 2.732 ( 0.000 -1.247 4.449) 4.621 3.084 ( 0.000 -0.749 7.801) 7.837 3.577 ( 0.000 -2.303 8.725) 9.024 3.795 ( 0.000 -0.474 -2.243) 2.293 4.164 ( 0.000 2.273 -6.438) 6.828 4.451 ( 0.000 1.173 8.697) 8.776 4.606 ( 0.000 -1.327 3.537) 3.777 4.647 ( 0.000 2.347 2.892) 3.724 4.764 ( 0.000 1.314 2.526) 2.848 4.794 ( 0.000 1.490 3.522) 3.824 5.480 ( 0.000 -3.187 -6.274) 7.037 5.565 ( 0.000 -0.723 0.756) 1.046 5.598 ( 0.000 1.391 0.364) 1.438 5.693 ( 0.000 0.922 1.821) 2.041 5.856 ( 0.000 -4.624 -0.781) 4.689 5.950 ( 0.000 3.633 1.362) 3.880 6.601 ( 0.000 -0.047 -4.206) 4.207 6.617 ( 0.000 -0.057 -3.320) 3.320 8.533 ( 0.000 -0.852 0.537) 1.008 8.624 ( 0.000 0.628 1.056) 1.228 9.465 ( 0.000 -3.385 -1.617) 3.751 9.542 ( 0.000 3.563 -2.343) 4.265 9.672 ( 0.000 -0.103 -2.168) 2.171 9.865 ( 0.000 0.958 2.145) 2.349 9.897 ( 0.000 -2.016 2.520) 3.227 9.941 ( 0.000 1.013 2.412) 2.616 11.068 ( 0.000 -1.204 1.712) 2.093 11.104 ( 0.000 1.814 -0.026) 1.814 ======================= Grid point 156 (62/75) ======================= q-point: ( 0.20 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 1.852 -0.083 -1.022) 2.117 0.578 ( -0.222 0.248 0.743) 0.814 0.905 ( -0.217 -1.339 2.325) 2.692 0.940 ( -0.986 0.341 3.101) 3.271 1.461 ( -0.955 -4.518 -0.948) 4.714 1.477 ( -0.695 -6.555 -3.816) 7.617 1.574 ( 0.917 0.604 -4.386) 4.522 1.634 ( 1.739 -1.716 -2.448) 3.459 1.779 ( 4.445 1.859 0.173) 4.821 1.921 ( 1.313 -5.947 -0.044) 6.090 2.012 ( 1.076 1.556 -0.882) 2.087 2.090 ( 0.397 6.481 -3.074) 7.185 2.526 ( 0.255 -3.689 8.861) 9.601 2.648 ( -2.595 -0.409 1.395) 2.974 2.784 ( 4.361 -1.643 1.901) 5.033 3.064 ( -2.327 -0.817 7.573) 7.964 3.556 ( -2.053 -2.670 7.350) 8.085 3.707 ( -7.207 0.567 -1.666) 7.418 4.248 ( 7.209 1.597 -5.450) 9.177 4.463 ( 1.122 1.137 8.169) 8.324 4.594 ( -1.354 -1.083 2.919) 3.395 4.633 ( -1.500 2.267 3.803) 4.674 4.762 ( -0.182 1.154 2.532) 2.788 4.787 ( -0.649 1.682 2.853) 3.375 5.479 ( -0.573 -3.241 -3.271) 4.640 5.527 ( -3.213 -0.698 0.955) 3.424 5.587 ( 0.705 1.236 -2.362) 2.758 5.724 ( 1.139 1.044 -1.127) 1.912 5.862 ( 0.739 -5.302 0.765) 5.407 5.970 ( 1.854 4.350 2.408) 5.306 6.601 ( -0.026 -0.196 -4.012) 4.017 6.615 ( -0.187 0.080 -3.174) 3.181 8.541 ( 0.781 -0.901 0.562) 1.318 8.616 ( -0.812 0.616 1.006) 1.432 9.464 ( -0.062 -3.329 -1.581) 3.686 9.538 ( -0.414 3.251 -2.392) 4.057 9.692 ( 1.956 0.155 -1.483) 2.460 9.839 ( -2.296 0.469 2.177) 3.199 9.907 ( 0.767 -1.306 2.176) 2.651 9.946 ( 0.312 0.855 2.152) 2.336 11.066 ( -0.159 -1.189 1.509) 1.928 11.100 ( -0.433 1.714 0.119) 1.772 ======================= Grid point 157 (63/75) ======================= q-point: ( 0.40 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 1.919 -0.192 -0.433) 1.976 0.567 ( -1.003 -0.082 0.185) 1.023 0.902 ( -0.058 -1.029 3.183) 3.345 0.924 ( -0.546 0.584 2.678) 2.795 1.433 ( -1.029 -5.764 -4.299) 7.264 1.472 ( -0.221 -3.266 -0.435) 3.303 1.605 ( 1.796 0.271 -3.528) 3.968 1.641 ( -0.670 -0.504 -0.052) 0.840 1.880 ( 5.303 -2.569 -0.470) 5.911 1.937 ( -0.503 -6.155 -0.683) 6.213 2.034 ( 1.122 3.550 -1.487) 4.010 2.084 ( -0.980 6.484 -2.969) 7.198 2.545 ( 1.804 -3.157 6.076) 7.081 2.599 ( -2.555 -0.854 3.805) 4.662 2.879 ( 5.449 -2.472 2.597) 6.523 2.997 ( -4.621 -0.483 5.834) 7.458 3.516 ( -1.717 -4.006 3.276) 5.452 3.600 ( -3.293 2.441 2.079) 4.596 4.383 ( 6.714 0.932 -3.406) 7.586 4.469 ( -1.709 0.888 3.159) 3.700 4.568 ( -0.602 0.005 4.167) 4.210 4.597 ( -1.943 1.778 6.259) 6.791 4.758 ( -0.184 0.605 2.350) 2.434 4.776 ( -0.372 2.246 1.747) 2.869 5.456 ( -1.058 -2.998 0.439) 3.209 5.489 ( -0.969 0.188 1.179) 1.537 5.622 ( 2.299 -1.572 -5.757) 6.395 5.714 ( -1.566 2.720 -5.058) 5.953 5.878 ( 0.670 -6.338 3.293) 7.173 6.001 ( 1.108 5.395 3.577) 6.567 6.600 ( -0.015 -0.516 -3.662) 3.698 6.611 ( -0.115 0.365 -2.974) 2.999 8.559 ( 0.950 -1.246 0.626) 1.688 8.598 ( -0.969 0.866 0.903) 1.582 9.464 ( -0.016 -3.287 -1.486) 3.607 9.531 ( -0.220 2.948 -2.466) 3.850 9.737 ( 2.755 0.369 0.048) 2.780 9.791 ( -2.834 0.478 1.461) 3.224 9.920 ( 0.524 -1.166 1.849) 2.248 9.948 ( -0.046 0.857 1.798) 1.993 11.064 ( -0.091 -1.179 1.113) 1.624 11.092 ( -0.275 1.568 0.426) 1.648 ======================= Grid point 160 (64/75) ======================= q-point: ( 0.00 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 0.465 -0.597) 0.757 0.602 ( 0.000 0.403 1.040) 1.116 0.929 ( 0.000 -2.239 2.623) 3.449 1.009 ( 0.000 -2.087 4.783) 5.219 1.305 ( 0.000 -6.463 -7.948) 10.244 1.338 ( 0.000 -13.876 -2.353) 14.074 1.483 ( 0.000 -2.845 -2.252) 3.629 1.525 ( 0.000 -1.834 -4.108) 4.499 1.759 ( 0.000 -0.829 0.315) 0.887 1.922 ( 0.000 -1.732 5.092) 5.379 2.052 ( 0.000 6.276 1.054) 6.364 2.106 ( 0.000 4.581 -1.554) 4.838 2.395 ( 0.000 -13.196 -6.557) 14.735 2.753 ( 0.000 -4.651 1.639) 4.932 2.802 ( 0.000 2.602 6.327) 6.841 3.207 ( 0.000 -3.205 8.067) 8.680 3.627 ( 0.000 -5.518 2.190) 5.936 3.750 ( 0.000 0.146 -2.131) 2.136 4.116 ( 0.000 5.268 -3.748) 6.465 4.567 ( 0.000 2.316 0.224) 2.327 4.638 ( 0.000 0.474 6.166) 6.184 4.788 ( 0.000 0.404 7.395) 7.406 4.831 ( 0.000 3.347 2.053) 3.927 4.888 ( 0.000 3.205 4.439) 5.475 5.342 ( 0.000 -3.223 -4.764) 5.751 5.555 ( 0.000 -1.772 -0.244) 1.789 5.588 ( 0.000 1.873 -3.600) 4.058 5.741 ( 0.000 3.907 1.108) 4.061 5.799 ( 0.000 -5.025 0.562) 5.056 5.995 ( 0.000 1.333 0.483) 1.418 6.525 ( 0.000 -0.829 -3.947) 4.034 6.575 ( 0.000 -0.033 -1.642) 1.642 8.531 ( 0.000 -1.192 0.655) 1.360 8.644 ( 0.000 0.825 0.149) 0.839 9.425 ( 0.000 -2.126 0.386) 2.161 9.524 ( 0.000 1.839 -3.303) 3.780 9.646 ( 0.000 0.138 -1.017) 1.026 9.909 ( 0.000 1.870 1.283) 2.268 9.913 ( 0.000 -2.151 1.927) 2.888 9.975 ( 0.000 -0.351 1.072) 1.128 11.073 ( 0.000 -0.502 0.415) 0.651 11.142 ( 0.000 2.257 1.276) 2.593 ======================= Grid point 161 (65/75) ======================= q-point: ( 0.20 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 2.213 0.232 -0.330) 2.250 0.596 ( -0.685 0.217 0.992) 1.225 0.933 ( 0.480 -1.935 2.573) 3.255 0.994 ( -1.369 -1.765 4.070) 4.642 1.292 ( -0.582 -7.602 -6.049) 9.732 1.382 ( 2.571 -11.134 -0.886) 11.462 1.499 ( 0.820 -1.814 -3.685) 4.189 1.536 ( 2.603 -4.999 -3.834) 6.816 1.800 ( 3.604 -0.820 0.928) 3.811 1.926 ( 0.334 -1.536 4.378) 4.651 2.045 ( -0.058 6.406 -0.423) 6.420 2.117 ( 0.544 5.357 -1.281) 5.535 2.418 ( 2.662 -13.206 -4.943) 14.350 2.718 ( -3.710 -3.452 2.915) 5.846 2.826 ( 2.687 0.399 3.993) 4.830 3.174 ( -3.798 -3.120 6.833) 8.417 3.577 ( -4.389 -4.584 1.142) 6.448 3.703 ( -3.773 0.422 -0.323) 3.810 4.198 ( 7.362 4.081 -3.543) 9.133 4.547 ( -2.349 2.411 -0.708) 3.440 4.653 ( 1.580 0.401 6.905) 7.095 4.771 ( -1.377 1.176 6.297) 6.552 4.834 ( -0.031 2.740 2.999) 4.063 4.869 ( -1.821 3.217 3.836) 5.327 5.362 ( 1.958 -3.572 -4.056) 5.748 5.519 ( -2.825 -1.566 -0.545) 3.275 5.575 ( -1.370 0.993 -1.454) 2.231 5.685 ( -3.098 1.198 -4.422) 5.530 5.862 ( 3.489 -2.711 4.947) 6.633 6.029 ( 3.176 2.858 -0.469) 4.298 6.528 ( 0.382 -0.963 -3.467) 3.618 6.573 ( -0.175 0.012 -1.816) 1.824 8.539 ( 0.812 -1.233 0.732) 1.648 8.634 ( -1.004 0.654 0.045) 1.199 9.425 ( 0.050 -2.135 0.455) 2.183 9.515 ( -0.718 1.356 -3.227) 3.573 9.678 ( 3.167 0.772 -0.702) 3.335 9.880 ( -2.462 0.914 1.686) 3.121 9.925 ( 0.656 -1.022 1.409) 1.860 9.974 ( -0.136 -0.415 0.824) 0.933 11.073 ( 0.074 -0.470 0.651) 0.807 11.132 ( -0.952 1.924 0.960) 2.352 ======================= Grid point 162 (66/75) ======================= q-point: ( 0.40 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 2.335 -0.217 0.278) 2.361 0.576 ( -1.537 -0.101 0.764) 1.719 0.944 ( 0.571 -1.469 2.686) 3.114 0.970 ( -0.936 -1.275 2.799) 3.215 1.286 ( -0.142 -8.534 -2.486) 8.889 1.397 ( -0.213 -5.841 -2.943) 6.544 1.524 ( 1.278 -5.124 -2.577) 5.876 1.591 ( 2.101 -6.847 -2.565) 7.608 1.864 ( 2.707 -1.157 1.673) 3.386 1.923 ( -0.752 -1.789 2.750) 3.366 2.065 ( 2.042 7.140 -1.631) 7.603 2.109 ( -1.400 6.647 -2.121) 7.116 2.498 ( 5.713 -11.192 -0.878) 12.596 2.625 ( -5.917 -6.065 1.634) 8.629 2.901 ( 5.064 -1.729 3.237) 6.254 3.068 ( -6.628 -1.328 2.751) 7.298 3.517 ( -1.484 -4.116 3.481) 5.592 3.642 ( -2.154 0.638 -0.192) 2.255 4.344 ( 7.760 2.939 -2.868) 8.779 4.474 ( -5.590 2.580 -2.026) 6.482 4.688 ( 1.688 0.236 7.493) 7.684 4.749 ( -0.878 1.720 6.659) 6.933 4.822 ( -1.162 2.132 3.271) 4.073 4.839 ( -0.754 3.686 1.885) 4.208 5.400 ( 1.548 -4.543 -1.192) 4.946 5.483 ( -0.805 -1.535 -1.070) 2.037 5.549 ( -1.076 -0.465 -1.617) 1.998 5.641 ( -1.527 2.600 -6.670) 7.320 5.904 ( 1.129 -3.196 6.562) 7.386 6.081 ( 1.771 4.657 -1.138) 5.110 6.536 ( 0.344 -1.278 -2.314) 2.666 6.569 ( -0.221 0.132 -2.425) 2.439 8.557 ( 0.912 -1.403 1.083) 1.994 8.612 ( -1.026 0.494 -0.347) 1.191 9.426 ( 0.065 -2.184 0.623) 2.272 9.504 ( -0.344 0.980 -3.256) 3.418 9.748 ( 4.105 1.369 0.235) 4.334 9.822 ( -3.660 1.319 1.185) 4.067 9.937 ( 0.505 -1.047 1.466) 1.871 9.969 ( -0.331 -0.577 0.339) 0.747 11.076 ( 0.179 -0.432 1.361) 1.439 11.114 ( -0.716 1.417 0.128) 1.593 ======================= Grid point 165 (67/75) ======================= q-point: ( 0.00 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.000 1.036 -0.000) 1.036 0.617 ( 0.000 0.424 -0.000) 0.424 0.927 ( 0.000 -3.650 0.000) 3.650 1.061 ( 0.000 -1.966 0.000) 1.966 1.123 ( 0.000 -9.256 0.000) 9.256 1.151 ( 0.000 -16.026 0.000) 16.026 1.439 ( 0.000 -2.133 0.000) 2.133 1.447 ( 0.000 -4.466 0.000) 4.466 1.732 ( 0.000 -4.757 0.000) 4.757 1.978 ( 0.000 -2.571 0.000) 2.571 2.133 ( 0.000 -2.092 0.000) 2.092 2.138 ( 0.000 7.109 -0.000) 7.109 2.160 ( 0.000 -8.591 0.000) 8.591 2.701 ( 0.000 -6.993 0.000) 6.993 2.876 ( 0.000 1.028 -0.000) 1.028 3.229 ( 0.000 -6.668 0.000) 6.668 3.603 ( 0.000 -2.753 0.000) 2.753 3.716 ( 0.000 -1.894 0.000) 1.894 4.150 ( 0.000 7.378 -0.000) 7.378 4.589 ( 0.000 3.135 -0.000) 3.135 4.716 ( 0.000 0.904 -0.000) 0.904 4.847 ( 0.000 -0.881 0.000) 0.881 4.888 ( 0.000 3.996 -0.000) 3.996 4.977 ( 0.000 4.608 -0.000) 4.608 5.283 ( 0.000 -1.970 0.000) 1.970 5.529 ( 0.000 -2.431 0.000) 2.431 5.554 ( 0.000 0.987 -0.000) 0.987 5.761 ( 0.000 -4.649 0.000) 4.649 5.808 ( 0.000 6.135 -0.000) 6.135 5.999 ( 0.000 -0.378 0.000) 0.378 6.470 ( 0.000 -1.857 0.000) 1.857 6.558 ( 0.000 -0.457 0.000) 0.457 8.528 ( 0.000 -1.200 0.000) 1.200 8.649 ( 0.000 0.587 -0.000) 0.587 9.424 ( 0.000 -1.160 0.000) 1.160 9.488 ( 0.000 0.047 -0.000) 0.047 9.640 ( 0.000 0.343 -0.000) 0.343 9.908 ( 0.000 -2.456 0.000) 2.456 9.944 ( 0.000 2.563 -0.000) 2.563 9.976 ( 0.000 -0.870 0.000) 0.870 11.074 ( 0.000 -0.237 0.000) 0.237 11.180 ( 0.000 2.672 -0.000) 2.672 ======================= Grid point 166 (68/75) ======================= q-point: ( 0.20 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 2.116 0.559 -0.000) 2.189 0.609 ( -0.855 0.329 -0.000) 0.916 0.929 ( 0.293 -3.662 0.000) 3.673 1.022 ( -2.925 -3.142 0.000) 4.293 1.136 ( 2.190 -10.130 0.000) 10.364 1.249 ( 7.065 -11.333 0.000) 13.355 1.402 ( -3.326 -6.149 0.000) 6.991 1.466 ( 2.097 -3.468 0.000) 4.053 1.784 ( 4.573 -3.676 0.000) 5.867 1.976 ( -0.610 -0.539 0.000) 0.814 2.115 ( -0.740 6.610 -0.000) 6.651 2.158 ( 1.323 1.971 -0.000) 2.374 2.196 ( 4.267 -13.717 0.000) 14.366 2.674 ( -3.695 -6.947 0.000) 7.868 2.875 ( 0.737 0.167 -0.000) 0.755 3.181 ( -5.231 -6.390 0.000) 8.258 3.565 ( -2.663 -1.574 0.000) 3.093 3.679 ( -3.533 -2.182 0.000) 4.153 4.221 ( 6.631 6.184 -0.000) 9.067 4.567 ( -2.580 3.368 -0.000) 4.243 4.731 ( 1.628 0.645 -0.000) 1.751 4.834 ( -1.069 0.513 -0.000) 1.186 4.885 ( -0.440 3.045 -0.000) 3.077 4.953 ( -2.475 4.126 -0.000) 4.812 5.308 ( 2.640 -1.882 0.000) 3.242 5.490 ( -2.767 -1.932 0.000) 3.375 5.562 ( -0.260 0.346 -0.000) 0.432 5.635 ( -6.154 -2.031 0.000) 6.481 5.943 ( 6.954 3.326 -0.000) 7.708 6.016 ( 1.569 0.253 -0.000) 1.590 6.480 ( 1.072 -1.803 0.000) 2.098 6.554 ( -0.512 -0.530 0.000) 0.736 8.537 ( 0.946 -1.230 0.000) 1.551 8.634 ( -1.488 0.139 -0.000) 1.494 9.427 ( 0.282 -1.153 0.000) 1.187 9.474 ( -1.180 -0.498 0.000) 1.281 9.683 ( 4.096 1.274 -0.000) 4.290 9.902 ( -1.253 -0.957 0.000) 1.577 9.934 ( -0.423 1.276 -0.000) 1.344 9.972 ( -0.488 -0.910 0.000) 1.033 11.077 ( 0.428 -0.191 0.000) 0.469 11.161 ( -1.833 1.971 -0.000) 2.692 ======================= Grid point 167 (69/75) ======================= q-point: ( 0.40 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 2.602 -0.053 0.000) 2.603 0.583 ( -1.950 0.007 -0.000) 1.950 0.941 ( 1.121 -3.576 0.000) 3.748 0.973 ( -2.279 -3.350 0.000) 4.051 1.196 ( 4.063 -9.149 0.000) 10.010 1.275 ( -3.973 -7.785 0.000) 8.740 1.426 ( 4.997 -8.605 0.000) 9.951 1.484 ( -0.867 -6.043 0.000) 6.105 1.872 ( 4.593 -1.966 0.000) 4.996 1.943 ( -2.967 -0.243 0.000) 2.977 2.122 ( 1.465 5.547 -0.000) 5.738 2.154 ( -1.448 4.728 -0.000) 4.945 2.344 ( 10.843 -13.810 0.000) 17.558 2.547 ( -9.854 -9.105 0.000) 13.416 2.928 ( 5.043 -1.546 0.000) 5.274 3.051 ( -7.824 -4.084 0.000) 8.826 3.550 ( 1.343 -1.550 0.000) 2.051 3.604 ( -4.046 -2.207 0.000) 4.608 4.358 ( 7.658 4.644 -0.000) 8.957 4.488 ( -5.970 3.735 -0.000) 7.042 4.772 ( 2.526 0.517 -0.000) 2.578 4.812 ( -1.536 1.093 -0.000) 1.886 4.878 ( 0.024 3.148 -0.000) 3.148 4.901 ( -2.532 3.409 -0.000) 4.246 5.372 ( 3.953 -2.081 0.000) 4.467 5.440 ( -3.056 -2.276 0.000) 3.810 5.547 ( -0.590 -0.290 0.000) 0.657 5.561 ( -2.120 -1.302 0.000) 2.488 6.030 ( 2.482 2.978 -0.000) 3.877 6.042 ( 0.830 1.711 -0.000) 1.902 6.507 ( 1.725 -1.475 0.000) 2.269 6.537 ( -1.348 -0.898 0.000) 1.620 8.563 ( 1.779 -1.138 0.000) 2.112 8.599 ( -2.092 -0.657 0.000) 2.193 9.436 ( 0.722 -1.118 0.000) 1.331 9.453 ( -1.075 -0.967 0.000) 1.446 9.770 ( 4.886 2.148 -0.000) 5.337 9.852 ( -3.809 1.777 -0.000) 4.203 9.940 ( 0.836 -0.907 0.000) 1.233 9.958 ( -0.952 -1.073 0.000) 1.434 11.092 ( 1.223 0.046 -0.000) 1.224 11.123 ( -2.060 0.762 -0.000) 2.197 ======================= Grid point 200 (70/75) ======================= q-point: ( 0.00 0.44 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 0.000 -0.903) 0.903 0.598 ( 0.000 -0.000 1.165) 1.165 0.951 ( 0.000 -0.000 3.104) 3.104 1.032 ( 0.000 -0.000 4.375) 4.375 1.380 ( 0.000 0.000 -9.017) 9.017 1.476 ( 0.000 0.000 -0.525) 0.525 1.540 ( 0.000 0.000 -1.536) 1.536 1.619 ( 0.000 0.000 -1.511) 1.511 1.669 ( 0.000 0.000 -1.237) 1.237 1.946 ( 0.000 -0.000 1.319) 1.319 1.990 ( 0.000 -0.000 0.150) 0.150 2.041 ( 0.000 -0.000 0.595) 0.595 2.584 ( 0.000 0.000 -5.366) 5.366 2.733 ( 0.000 -0.000 7.339) 7.339 2.803 ( 0.000 -0.000 2.702) 2.702 3.244 ( 0.000 -0.000 9.524) 9.524 3.714 ( 0.000 -0.000 5.197) 5.197 3.723 ( 0.000 0.000 -5.594) 5.594 4.059 ( 0.000 0.000 -4.030) 4.030 4.538 ( 0.000 -0.000 0.121) 0.121 4.637 ( 0.000 -0.000 6.027) 6.027 4.784 ( 0.000 -0.000 8.293) 8.293 4.795 ( 0.000 -0.000 2.143) 2.143 4.848 ( 0.000 -0.000 3.209) 3.209 5.381 ( 0.000 0.000 -6.496) 6.496 5.562 ( 0.000 0.000 -2.580) 2.580 5.578 ( 0.000 -0.000 0.210) 0.210 5.692 ( 0.000 0.000 -0.533) 0.533 5.865 ( 0.000 0.000 -1.126) 1.126 5.969 ( 0.000 -0.000 2.340) 2.340 6.534 ( 0.000 0.000 -3.378) 3.378 6.575 ( 0.000 0.000 -1.600) 1.600 8.544 ( 0.000 -0.000 0.200) 0.200 8.634 ( 0.000 -0.000 0.520) 0.520 9.459 ( 0.000 0.000 -1.574) 1.574 9.492 ( 0.000 0.000 -0.878) 0.878 9.644 ( 0.000 0.000 -1.130) 1.130 9.889 ( 0.000 -0.000 1.216) 1.216 9.940 ( 0.000 -0.000 1.215) 1.215 9.975 ( 0.000 -0.000 1.990) 1.990 11.080 ( 0.000 0.000 -0.459) 0.459 11.115 ( 0.000 -0.000 1.760) 1.760 ======================= Grid point 202 (71/75) ======================= q-point: ( 0.20 0.44 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 2.472 0.000 -0.547) 2.532 0.594 ( -0.471 -0.000 1.035) 1.138 0.952 ( 0.202 -0.000 3.097) 3.104 1.011 ( -1.839 -0.000 3.738) 4.165 1.382 ( 0.338 0.000 -7.527) 7.535 1.494 ( -3.073 0.000 -0.898) 3.202 1.534 ( 4.751 -0.000 0.116) 4.753 1.644 ( 2.084 0.000 -0.423) 2.127 1.743 ( 6.470 0.000 -1.610) 6.667 1.954 ( 0.750 -0.000 0.352) 0.828 1.978 ( -0.879 0.000 -1.284) 1.556 2.038 ( -0.774 -0.000 0.647) 1.009 2.605 ( 2.023 0.000 -3.207) 3.791 2.711 ( -2.041 -0.000 6.526) 6.838 2.825 ( 2.593 -0.000 1.757) 3.133 3.210 ( -4.132 -0.000 8.269) 9.244 3.640 ( -5.975 0.000 -4.464) 7.458 3.684 ( -3.019 -0.000 4.816) 5.684 4.156 ( 8.244 0.000 -3.830) 9.090 4.519 ( -2.324 0.000 -0.853) 2.476 4.652 ( 1.580 -0.000 6.893) 7.072 4.755 ( -1.794 -0.000 5.063) 5.372 4.809 ( 0.109 -0.000 5.217) 5.218 4.829 ( -1.766 -0.000 2.609) 3.151 5.407 ( 2.699 0.000 -6.231) 6.791 5.532 ( -2.387 0.000 -0.639) 2.471 5.565 ( -1.233 -0.000 0.318) 1.273 5.660 ( -2.922 0.000 -3.632) 4.661 5.914 ( 3.953 -0.000 0.345) 3.968 5.982 ( 1.149 -0.000 2.106) 2.399 6.539 ( 0.536 0.000 -3.082) 3.129 6.573 ( -0.252 0.000 -1.624) 1.643 8.553 ( 0.886 -0.000 0.233) 0.916 8.625 ( -0.890 -0.000 0.494) 1.018 9.460 ( 0.140 0.000 -1.465) 1.471 9.488 ( -0.438 0.000 -0.918) 1.017 9.670 ( 2.665 0.000 -0.835) 2.793 9.865 ( -2.449 -0.000 1.191) 2.723 9.945 ( 0.489 -0.000 1.199) 1.295 9.975 ( -0.070 -0.000 1.712) 1.714 11.080 ( 0.033 0.000 -0.265) 0.267 11.108 ( -0.649 -0.000 1.534) 1.665 ======================= Grid point 204 (72/75) ======================= q-point: ( 0.40 0.44 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 2.579 -0.000 0.106) 2.581 0.577 ( -1.458 -0.000 0.668) 1.604 0.960 ( 0.666 -0.000 3.012) 3.084 0.979 ( -1.428 -0.000 3.088) 3.403 1.398 ( 1.523 0.000 -4.719) 4.959 1.438 ( -2.692 0.000 -2.375) 3.590 1.623 ( 3.936 -0.000 2.460) 4.641 1.665 ( -0.462 -0.000 2.090) 2.140 1.875 ( 7.113 0.000 -2.012) 7.392 1.963 ( -1.312 0.000 -3.827) 4.046 1.969 ( 0.766 0.000 -1.395) 1.592 1.998 ( -3.268 -0.000 0.586) 3.320 2.644 ( 1.812 -0.000 1.498) 2.351 2.673 ( -1.725 -0.000 4.577) 4.891 2.915 ( 7.471 -0.000 0.617) 7.497 3.081 ( -9.283 -0.000 3.537) 9.934 3.579 ( -0.108 0.000 -0.052) 0.120 3.618 ( -3.559 -0.000 3.385) 4.911 4.313 ( 8.240 0.000 -3.204) 8.841 4.445 ( -5.737 0.000 -2.211) 6.148 4.690 ( 2.236 -0.000 7.573) 7.896 4.725 ( -1.573 -0.000 5.976) 6.179 4.799 ( -1.073 -0.000 1.941) 2.218 4.799 ( -0.827 -0.000 3.790) 3.879 5.468 ( 3.114 0.000 -3.566) 4.734 5.499 ( -1.093 -0.000 0.731) 1.315 5.549 ( 0.274 0.000 -1.562) 1.586 5.595 ( -3.814 0.000 -5.427) 6.633 5.976 ( 2.379 -0.000 1.280) 2.701 5.997 ( 0.072 -0.000 1.703) 1.705 6.552 ( 0.765 0.000 -2.411) 2.530 6.565 ( -0.578 0.000 -1.842) 1.931 8.575 ( 1.453 -0.000 0.320) 1.488 8.603 ( -1.455 -0.000 0.421) 1.514 9.466 ( 0.505 0.000 -1.240) 1.339 9.477 ( -0.652 0.000 -1.040) 1.228 9.734 ( 3.911 0.000 -0.071) 3.912 9.806 ( -3.740 -0.000 0.756) 3.815 9.957 ( 0.737 -0.000 1.202) 1.410 9.970 ( -0.553 -0.000 1.351) 1.460 11.083 ( 0.376 -0.000 0.264) 0.460 11.094 ( -0.756 -0.000 0.953) 1.217 ======================= Grid point 210 (73/75) ======================= q-point: ( 0.00 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 0.000 0.366 -0.000) 0.366 0.610 ( 0.000 0.184 -0.000) 0.184 0.982 ( 0.000 -1.544 0.000) 1.544 1.073 ( 0.000 -0.074 0.000) 0.074 1.271 ( 0.000 -3.843 0.000) 3.843 1.444 ( 0.000 -7.284 0.000) 7.284 1.509 ( 0.000 -8.403 0.000) 8.403 1.514 ( 0.000 -1.797 0.000) 1.797 1.732 ( 0.000 6.411 -0.000) 6.411 1.967 ( 0.000 0.740 -0.000) 0.740 2.007 ( 0.000 3.205 -0.000) 3.205 2.060 ( 0.000 2.299 -0.000) 2.299 2.471 ( 0.000 -11.103 0.000) 11.103 2.811 ( 0.000 -2.935 0.000) 2.935 2.818 ( 0.000 3.876 -0.000) 3.876 3.333 ( 0.000 -2.773 0.000) 2.773 3.648 ( 0.000 -1.381 0.000) 1.381 3.753 ( 0.000 -1.158 0.000) 1.158 4.039 ( 0.000 2.921 -0.000) 2.921 4.538 ( 0.000 1.429 -0.000) 1.429 4.705 ( 0.000 0.250 -0.000) 0.250 4.823 ( 0.000 1.590 -0.000) 1.590 4.862 ( 0.000 -0.484 0.000) 0.484 4.893 ( 0.000 2.850 -0.000) 2.850 5.312 ( 0.000 -0.770 0.000) 0.770 5.536 ( 0.000 0.559 -0.000) 0.559 5.571 ( 0.000 -1.489 0.000) 1.489 5.703 ( 0.000 3.363 -0.000) 3.363 5.842 ( 0.000 -2.556 0.000) 2.556 5.993 ( 0.000 0.615 -0.000) 0.615 6.499 ( 0.000 -0.814 0.000) 0.814 6.562 ( 0.000 0.030 -0.000) 0.030 8.544 ( 0.000 -0.361 0.000) 0.361 8.639 ( 0.000 0.257 -0.000) 0.257 9.443 ( 0.000 -0.523 0.000) 0.523 9.485 ( 0.000 0.159 -0.000) 0.159 9.635 ( 0.000 0.101 -0.000) 0.101 9.905 ( 0.000 1.043 -0.000) 1.043 9.945 ( 0.000 -1.008 0.000) 1.008 9.990 ( 0.000 -0.439 0.000) 0.439 11.076 ( 0.000 -0.044 0.000) 0.044 11.137 ( 0.000 1.242 -0.000) 1.242 ======================= Grid point 211 (74/75) ======================= q-point: ( 0.20 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 2.710 0.207 -0.000) 2.718 0.605 ( -0.624 0.116 -0.000) 0.635 0.981 ( 0.022 -1.390 0.000) 1.390 1.045 ( -2.377 -0.107 0.000) 2.379 1.287 ( 1.781 -3.927 0.000) 4.312 1.460 ( -2.634 -4.491 0.000) 5.206 1.523 ( 5.704 -4.378 0.000) 7.190 1.561 ( 3.807 -8.544 0.000) 9.354 1.783 ( 4.746 5.558 -0.000) 7.309 1.963 ( -0.371 0.590 -0.000) 0.697 1.984 ( -1.882 3.391 -0.000) 3.878 2.062 ( -0.425 3.168 -0.000) 3.197 2.510 ( 4.053 -11.034 0.000) 11.755 2.772 ( -3.341 -0.512 0.000) 3.380 2.844 ( 2.342 1.209 -0.000) 2.636 3.282 ( -6.329 -2.726 0.000) 6.891 3.586 ( -3.654 -0.517 0.000) 3.690 3.719 ( -3.356 -1.254 0.000) 3.582 4.133 ( 8.177 2.187 -0.000) 8.464 4.514 ( -2.732 1.460 -0.000) 3.098 4.723 ( 1.836 0.186 -0.000) 1.845 4.796 ( -1.778 1.686 -0.000) 2.451 4.858 ( -1.685 0.642 -0.000) 1.803 4.883 ( -0.704 1.731 -0.000) 1.868 5.339 ( 2.875 -0.865 0.000) 3.002 5.519 ( -1.380 -0.576 0.000) 1.495 5.563 ( -0.907 -0.750 0.000) 1.177 5.636 ( -4.850 1.328 -0.000) 5.028 5.914 ( 5.110 -0.106 0.000) 5.111 6.003 ( 0.898 0.673 -0.000) 1.122 6.508 ( 0.885 -0.753 0.000) 1.162 6.559 ( -0.334 -0.023 0.000) 0.335 8.553 ( 0.927 -0.354 0.000) 0.993 8.630 ( -0.972 0.143 -0.000) 0.983 9.445 ( 0.250 -0.501 0.000) 0.560 9.480 ( -0.570 -0.071 0.000) 0.574 9.666 ( 3.065 0.422 -0.000) 3.094 9.880 ( -2.526 1.007 -0.000) 2.720 9.951 ( 0.524 -0.895 0.000) 1.038 9.988 ( -0.309 -0.496 0.000) 0.585 11.078 ( 0.255 0.023 -0.000) 0.256 11.127 ( -0.967 1.026 -0.000) 1.410 ======================= Grid point 212 (75/75) ======================= q-point: ( 0.40 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.34e-04 3.34e-04 6.53e-05 6.53e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 2.867 -0.018 0.000) 2.867 0.584 ( -1.719 -0.016 0.000) 1.719 0.986 ( 0.549 -0.948 0.000) 1.096 1.005 ( -1.651 -0.404 0.000) 1.699 1.334 ( 3.144 -3.711 0.000) 4.863 1.398 ( -3.633 -3.355 0.000) 4.945 1.620 ( 3.288 -5.929 0.000) 6.779 1.626 ( 2.390 -9.015 0.000) 9.327 1.878 ( 4.756 2.935 -0.000) 5.589 1.939 ( -2.229 1.379 -0.000) 2.621 1.976 ( 1.518 4.298 -0.000) 4.558 2.029 ( -3.135 4.706 -0.000) 5.654 2.605 ( 5.575 -8.853 0.000) 10.462 2.698 ( -4.497 -3.512 0.000) 5.706 2.926 ( 7.169 1.044 -0.000) 7.244 3.105 ( -11.267 -1.171 0.000) 11.328 3.576 ( 2.188 -0.750 0.000) 2.313 3.643 ( -4.466 -1.138 0.000) 4.609 4.293 ( 8.528 1.634 -0.000) 8.683 4.432 ( -6.218 1.475 -0.000) 6.390 4.761 ( 1.650 0.439 -0.000) 1.707 4.775 ( -0.536 1.635 -0.000) 1.721 4.827 ( -0.451 1.519 -0.000) 1.585 4.854 ( -2.289 0.753 -0.000) 2.410 5.412 ( 4.724 -1.396 0.000) 4.926 5.489 ( -2.680 -2.001 0.000) 3.345 5.543 ( -0.652 0.152 -0.000) 0.670 5.561 ( -2.670 1.193 -0.000) 2.925 5.989 ( 2.712 0.891 -0.000) 2.855 6.014 ( -0.117 0.872 -0.000) 0.880 6.528 ( 1.233 -0.530 0.000) 1.342 6.548 ( -0.872 -0.221 0.000) 0.900 8.576 ( 1.541 -0.284 0.000) 1.567 8.606 ( -1.567 -0.096 0.000) 1.570 9.453 ( 0.633 -0.457 0.000) 0.780 9.467 ( -0.781 -0.341 0.000) 0.853 9.737 ( 4.408 0.854 -0.000) 4.490 9.818 ( -4.074 1.015 -0.000) 4.198 9.963 ( 0.813 -0.769 0.000) 1.119 9.978 ( -0.734 -0.631 0.000) 0.968 11.087 ( 0.769 0.227 -0.000) 0.802 11.106 ( -1.206 0.587 -0.000) 1.341 =================== 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 3/17010 10.0 19.033 24.406 24.045 -0.000 0.000 -0.000 3/17010 20.0 6.891 9.253 10.484 -0.000 0.000 -0.000 3/17010 30.0 4.420 5.882 6.970 -0.000 0.000 -0.000 3/17010 40.0 3.266 4.297 5.197 -0.000 0.000 -0.000 3/17010 50.0 2.557 3.332 4.085 -0.000 0.000 -0.000 3/17010 60.0 2.081 2.694 3.336 -0.000 0.000 -0.000 3/17010 70.0 1.745 2.250 2.807 -0.000 0.000 -0.000 3/17010 80.0 1.499 1.928 2.419 -0.000 0.000 -0.000 3/17010 90.0 1.313 1.685 2.123 -0.000 0.000 -0.000 3/17010 100.0 1.168 1.496 1.892 -0.000 0.000 -0.000 3/17010 110.0 1.052 1.346 1.707 -0.000 0.000 -0.000 3/17010 120.0 0.957 1.223 1.554 -0.000 0.000 -0.000 3/17010 130.0 0.878 1.122 1.428 -0.000 0.000 -0.000 3/17010 140.0 0.811 1.036 1.320 -0.000 0.000 -0.000 3/17010 150.0 0.754 0.962 1.228 -0.000 0.000 -0.000 3/17010 160.0 0.704 0.899 1.148 -0.000 0.000 -0.000 3/17010 170.0 0.661 0.843 1.078 -0.000 0.000 -0.000 3/17010 180.0 0.623 0.794 1.016 -0.000 0.000 -0.000 3/17010 190.0 0.589 0.751 0.961 -0.000 0.000 -0.000 3/17010 200.0 0.558 0.712 0.912 -0.000 0.000 -0.000 3/17010 210.0 0.531 0.677 0.867 -0.000 0.000 -0.000 3/17010 220.0 0.506 0.645 0.827 -0.000 0.000 -0.000 3/17010 230.0 0.484 0.616 0.790 -0.000 0.000 -0.000 3/17010 240.0 0.463 0.590 0.757 -0.000 0.000 -0.000 3/17010 250.0 0.444 0.566 0.726 -0.000 0.000 -0.000 3/17010 260.0 0.427 0.544 0.698 -0.000 0.000 -0.000 3/17010 270.0 0.411 0.523 0.671 -0.000 0.000 -0.000 3/17010 280.0 0.396 0.504 0.647 -0.000 0.000 -0.000 3/17010 290.0 0.382 0.487 0.625 -0.000 0.000 -0.000 3/17010 300.0 0.369 0.470 0.604 -0.000 0.000 -0.000 3/17010 310.0 0.357 0.455 0.584 -0.000 0.000 -0.000 3/17010 320.0 0.346 0.440 0.566 -0.000 0.000 -0.000 3/17010 330.0 0.336 0.427 0.548 -0.000 0.000 -0.000 3/17010 340.0 0.326 0.414 0.532 -0.000 0.000 -0.000 3/17010 350.0 0.316 0.402 0.517 -0.000 0.000 -0.000 3/17010 360.0 0.307 0.391 0.502 -0.000 0.000 -0.000 3/17010 370.0 0.299 0.380 0.489 -0.000 0.000 -0.000 3/17010 380.0 0.291 0.370 0.476 -0.000 0.000 -0.000 3/17010 390.0 0.284 0.361 0.463 -0.000 0.000 -0.000 3/17010 400.0 0.276 0.352 0.452 -0.000 0.000 -0.000 3/17010 410.0 0.270 0.343 0.441 -0.000 0.000 -0.000 3/17010 420.0 0.263 0.335 0.430 -0.000 0.000 -0.000 3/17010 430.0 0.257 0.327 0.420 -0.000 0.000 -0.000 3/17010 440.0 0.251 0.319 0.411 -0.000 0.000 -0.000 3/17010 450.0 0.246 0.312 0.401 -0.000 0.000 -0.000 3/17010 460.0 0.240 0.305 0.393 -0.000 0.000 -0.000 3/17010 470.0 0.235 0.299 0.384 -0.000 0.000 -0.000 3/17010 480.0 0.230 0.293 0.376 -0.000 0.000 -0.000 3/17010 490.0 0.226 0.287 0.369 -0.000 0.000 -0.000 3/17010 500.0 0.221 0.281 0.361 -0.000 0.000 -0.000 3/17010 510.0 0.217 0.275 0.354 -0.000 0.000 -0.000 3/17010 520.0 0.213 0.270 0.347 -0.000 0.000 -0.000 3/17010 530.0 0.209 0.265 0.341 -0.000 0.000 -0.000 3/17010 540.0 0.205 0.260 0.334 -0.000 0.000 -0.000 3/17010 550.0 0.201 0.255 0.328 -0.000 0.000 -0.000 3/17010 560.0 0.197 0.251 0.323 -0.000 0.000 -0.000 3/17010 570.0 0.194 0.246 0.317 -0.000 0.000 -0.000 3/17010 580.0 0.191 0.242 0.311 -0.000 0.000 -0.000 3/17010 590.0 0.187 0.238 0.306 -0.000 0.000 -0.000 3/17010 600.0 0.184 0.234 0.301 -0.000 0.000 -0.000 3/17010 610.0 0.181 0.230 0.296 -0.000 0.000 -0.000 3/17010 620.0 0.178 0.226 0.291 -0.000 0.000 -0.000 3/17010 630.0 0.175 0.223 0.287 -0.000 0.000 -0.000 3/17010 640.0 0.173 0.219 0.282 -0.000 0.000 -0.000 3/17010 650.0 0.170 0.216 0.278 -0.000 0.000 -0.000 3/17010 660.0 0.167 0.213 0.274 -0.000 0.000 -0.000 3/17010 670.0 0.165 0.210 0.270 -0.000 0.000 -0.000 3/17010 680.0 0.163 0.206 0.266 -0.000 0.000 -0.000 3/17010 690.0 0.160 0.203 0.262 -0.000 0.000 -0.000 3/17010 700.0 0.158 0.201 0.258 -0.000 0.000 -0.000 3/17010 710.0 0.156 0.198 0.254 -0.000 0.000 -0.000 3/17010 720.0 0.153 0.195 0.251 -0.000 0.000 -0.000 3/17010 730.0 0.151 0.192 0.247 -0.000 0.000 -0.000 3/17010 740.0 0.149 0.190 0.244 -0.000 0.000 -0.000 3/17010 750.0 0.147 0.187 0.241 -0.000 0.000 -0.000 3/17010 760.0 0.145 0.185 0.238 -0.000 0.000 -0.000 3/17010 770.0 0.144 0.182 0.235 -0.000 0.000 -0.000 3/17010 780.0 0.142 0.180 0.232 -0.000 0.000 -0.000 3/17010 790.0 0.140 0.178 0.229 -0.000 0.000 -0.000 3/17010 800.0 0.138 0.175 0.226 -0.000 0.000 -0.000 3/17010 810.0 0.136 0.173 0.223 -0.000 0.000 -0.000 3/17010 820.0 0.135 0.171 0.220 -0.000 0.000 -0.000 3/17010 830.0 0.133 0.169 0.218 -0.000 0.000 -0.000 3/17010 840.0 0.132 0.167 0.215 -0.000 0.000 -0.000 3/17010 850.0 0.130 0.165 0.212 -0.000 0.000 -0.000 3/17010 860.0 0.129 0.163 0.210 -0.000 0.000 -0.000 3/17010 870.0 0.127 0.161 0.208 -0.000 0.000 -0.000 3/17010 880.0 0.126 0.160 0.205 -0.000 0.000 -0.000 3/17010 890.0 0.124 0.158 0.203 -0.000 0.000 -0.000 3/17010 900.0 0.123 0.156 0.201 -0.000 0.000 -0.000 3/17010 910.0 0.121 0.154 0.198 -0.000 0.000 -0.000 3/17010 920.0 0.120 0.153 0.196 -0.000 0.000 -0.000 3/17010 930.0 0.119 0.151 0.194 -0.000 0.000 -0.000 3/17010 940.0 0.118 0.149 0.192 -0.000 0.000 -0.000 3/17010 950.0 0.116 0.148 0.190 -0.000 0.000 -0.000 3/17010 960.0 0.115 0.146 0.188 -0.000 0.000 -0.000 3/17010 970.0 0.114 0.145 0.186 -0.000 0.000 -0.000 3/17010 980.0 0.113 0.143 0.184 -0.000 0.000 -0.000 3/17010 990.0 0.112 0.142 0.182 -0.000 0.000 -0.000 3/17010 1000.0 0.111 0.140 0.181 -0.000 0.000 -0.000 3/17010 Thermal conductivity related properties were written into "kappa-m599.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:21:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|