----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:04:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.211895630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.034550130000003 0.000000000000000 c 0.000000000000000 0.000000000000000 5.520361529999999 Atomic positions (fractional): *1 K 0.33161873396447 0.60086036520873 0.50000000000000 39.098 2 K 0.16838126603553 0.10086036520873 0.50000000000000 39.098 *3 K 0.60186443188731 0.73792240206508 0.00000000000000 39.098 *4 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 5 K 0.66838126603553 0.39913963479127 0.50000000000000 39.098 6 K 0.83161873396447 0.89913963479127 0.50000000000000 39.098 7 K 0.89813556811269 0.23792240206508 0.00000000000000 39.098 8 K 0.39813556811269 0.26207759793492 0.00000000000000 39.098 9 K 0.10186443188731 0.76207759793492 0.00000000000000 39.098 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 *11 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 *13 I 0.64992913097043 0.14545998058384 0.50000000000000 126.904 14 I 0.35007086902957 0.85454001941616 0.50000000000000 126.904 15 I 0.14992913097043 0.35454001941616 0.50000000000000 126.904 16 I 0.85007086902957 0.64545998058384 0.50000000000000 126.904 *17 O 0.68021570285203 0.39024392284125 0.00000000000000 15.999 18 O 0.81978429714797 0.89024392284125 0.00000000000000 15.999 19 O 0.18021570285203 0.10975607715875 0.00000000000000 15.999 20 O 0.31978429714797 0.60975607715875 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.211895630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.034550130000003 0.000000000000000 c 0.000000000000000 0.000000000000000 5.520361529999999 Atomic positions (fractional): *1 K 0.33161873396447 0.60086036520873 0.50000000000000 39.098 > 1 2 K 0.16838126603553 0.10086036520873 0.50000000000000 39.098 > 2 *3 K 0.60186443188731 0.73792240206508 0.00000000000000 39.098 > 3 *4 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 4 5 K 0.66838126603553 0.39913963479127 0.50000000000000 39.098 > 5 6 K 0.83161873396447 0.89913963479127 0.50000000000000 39.098 > 6 7 K 0.89813556811269 0.23792240206508 0.00000000000000 39.098 > 7 8 K 0.39813556811269 0.26207759793492 0.00000000000000 39.098 > 8 9 K 0.10186443188731 0.76207759793492 0.00000000000000 39.098 > 9 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 10 *11 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 11 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 12 *13 I 0.64992913097043 0.14545998058384 0.50000000000000 126.904 > 13 14 I 0.35007086902957 0.85454001941616 0.50000000000000 126.904 > 14 15 I 0.14992913097043 0.35454001941616 0.50000000000000 126.904 > 15 16 I 0.85007086902957 0.64545998058384 0.50000000000000 126.904 > 16 *17 O 0.68021570285203 0.39024392284125 0.00000000000000 15.999 > 17 18 O 0.81978429714797 0.89024392284125 0.00000000000000 15.999 > 18 19 O 0.18021570285203 0.10975607715875 0.00000000000000 15.999 > 19 20 O 0.31978429714797 0.60975607715875 0.00000000000000 15.999 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.423791260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.034550130000003 0.000000000000000 c 0.000000000000000 0.000000000000000 16.561084589999997 Atomic positions (fractional): *1 K 0.16580936698223 0.60086036520873 0.16666666666667 39.098 > 1 2 K 0.66580936698223 0.60086036520873 0.16666666666667 39.098 > 1 3 K 0.16580936698223 0.60086036520873 0.50000000000000 39.098 > 1 4 K 0.66580936698223 0.60086036520873 0.50000000000000 39.098 > 1 5 K 0.16580936698223 0.60086036520873 0.83333333333333 39.098 > 1 6 K 0.66580936698223 0.60086036520873 0.83333333333333 39.098 > 1 7 K 0.08419063301777 0.10086036520873 0.16666666666667 39.098 > 2 8 K 0.58419063301777 0.10086036520873 0.16666666666667 39.098 > 2 9 K 0.08419063301777 0.10086036520873 0.50000000000000 39.098 > 2 10 K 0.58419063301777 0.10086036520873 0.50000000000000 39.098 > 2 11 K 0.08419063301777 0.10086036520873 0.83333333333333 39.098 > 2 12 K 0.58419063301777 0.10086036520873 0.83333333333333 39.098 > 2 *13 K 0.30093221594365 0.73792240206508 0.00000000000000 39.098 > 3 14 K 0.80093221594365 0.73792240206508 0.00000000000000 39.098 > 3 15 K 0.30093221594365 0.73792240206508 0.33333333333333 39.098 > 3 16 K 0.80093221594365 0.73792240206508 0.33333333333333 39.098 > 3 17 K 0.30093221594365 0.73792240206508 0.66666666666667 39.098 > 3 18 K 0.80093221594365 0.73792240206508 0.66666666666667 39.098 > 3 *19 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 4 20 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 4 21 K 0.25000000000000 0.00000000000000 0.33333333333333 39.098 > 4 22 K 0.75000000000000 0.00000000000000 0.33333333333333 39.098 > 4 23 K 0.25000000000000 0.00000000000000 0.66666666666667 39.098 > 4 24 K 0.75000000000000 0.00000000000000 0.66666666666667 39.098 > 4 25 K 0.33419063301777 0.39913963479127 0.16666666666667 39.098 > 5 26 K 0.83419063301777 0.39913963479127 0.16666666666667 39.098 > 5 27 K 0.33419063301777 0.39913963479127 0.50000000000000 39.098 > 5 28 K 0.83419063301777 0.39913963479127 0.50000000000000 39.098 > 5 29 K 0.33419063301777 0.39913963479127 0.83333333333333 39.098 > 5 30 K 0.83419063301777 0.39913963479127 0.83333333333333 39.098 > 5 31 K 0.41580936698223 0.89913963479127 0.16666666666667 39.098 > 6 32 K 0.91580936698223 0.89913963479127 0.16666666666667 39.098 > 6 33 K 0.41580936698223 0.89913963479127 0.50000000000000 39.098 > 6 34 K 0.91580936698223 0.89913963479127 0.50000000000000 39.098 > 6 35 K 0.41580936698223 0.89913963479127 0.83333333333333 39.098 > 6 36 K 0.91580936698223 0.89913963479127 0.83333333333333 39.098 > 6 37 K 0.44906778405635 0.23792240206508 0.00000000000000 39.098 > 7 38 K 0.94906778405635 0.23792240206508 0.00000000000000 39.098 > 7 39 K 0.44906778405635 0.23792240206508 0.33333333333333 39.098 > 7 40 K 0.94906778405635 0.23792240206508 0.33333333333333 39.098 > 7 41 K 0.44906778405635 0.23792240206508 0.66666666666667 39.098 > 7 42 K 0.94906778405635 0.23792240206508 0.66666666666667 39.098 > 7 43 K 0.19906778405635 0.26207759793492 0.00000000000000 39.098 > 8 44 K 0.69906778405635 0.26207759793492 0.00000000000000 39.098 > 8 45 K 0.19906778405635 0.26207759793492 0.33333333333333 39.098 > 8 46 K 0.69906778405635 0.26207759793492 0.33333333333333 39.098 > 8 47 K 0.19906778405635 0.26207759793492 0.66666666666667 39.098 > 8 48 K 0.69906778405635 0.26207759793492 0.66666666666667 39.098 > 8 49 K 0.05093221594365 0.76207759793492 0.00000000000000 39.098 > 9 50 K 0.55093221594365 0.76207759793492 0.00000000000000 39.098 > 9 51 K 0.05093221594365 0.76207759793492 0.33333333333333 39.098 > 9 52 K 0.55093221594365 0.76207759793492 0.33333333333333 39.098 > 9 53 K 0.05093221594365 0.76207759793492 0.66666666666667 39.098 > 9 54 K 0.55093221594365 0.76207759793492 0.66666666666667 39.098 > 9 55 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 10 56 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 10 57 K 0.00000000000000 0.50000000000000 0.33333333333333 39.098 > 10 58 K 0.50000000000000 0.50000000000000 0.33333333333333 39.098 > 10 59 K 0.00000000000000 0.50000000000000 0.66666666666667 39.098 > 10 60 K 0.50000000000000 0.50000000000000 0.66666666666667 39.098 > 10 *61 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 11 62 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 11 63 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 11 64 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 11 65 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 11 66 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 11 67 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 12 68 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 12 69 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 12 70 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 12 71 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 12 72 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 12 *73 I 0.32496456548521 0.14545998058384 0.16666666666667 126.904 > 13 74 I 0.82496456548521 0.14545998058384 0.16666666666667 126.904 > 13 75 I 0.32496456548521 0.14545998058384 0.50000000000000 126.904 > 13 76 I 0.82496456548521 0.14545998058384 0.50000000000000 126.904 > 13 77 I 0.32496456548521 0.14545998058384 0.83333333333333 126.904 > 13 78 I 0.82496456548521 0.14545998058384 0.83333333333333 126.904 > 13 79 I 0.17503543451479 0.85454001941616 0.16666666666667 126.904 > 14 80 I 0.67503543451479 0.85454001941616 0.16666666666667 126.904 > 14 81 I 0.17503543451479 0.85454001941616 0.50000000000000 126.904 > 14 82 I 0.67503543451479 0.85454001941616 0.50000000000000 126.904 > 14 83 I 0.17503543451479 0.85454001941616 0.83333333333333 126.904 > 14 84 I 0.67503543451479 0.85454001941616 0.83333333333333 126.904 > 14 85 I 0.07496456548521 0.35454001941616 0.16666666666667 126.904 > 15 86 I 0.57496456548521 0.35454001941616 0.16666666666667 126.904 > 15 87 I 0.07496456548521 0.35454001941616 0.50000000000000 126.904 > 15 88 I 0.57496456548521 0.35454001941616 0.50000000000000 126.904 > 15 89 I 0.07496456548521 0.35454001941616 0.83333333333333 126.904 > 15 90 I 0.57496456548521 0.35454001941616 0.83333333333333 126.904 > 15 91 I 0.42503543451479 0.64545998058384 0.16666666666667 126.904 > 16 92 I 0.92503543451479 0.64545998058384 0.16666666666667 126.904 > 16 93 I 0.42503543451479 0.64545998058384 0.50000000000000 126.904 > 16 94 I 0.92503543451479 0.64545998058384 0.50000000000000 126.904 > 16 95 I 0.42503543451479 0.64545998058384 0.83333333333333 126.904 > 16 96 I 0.92503543451479 0.64545998058384 0.83333333333333 126.904 > 16 *97 O 0.34010785142602 0.39024392284125 0.00000000000000 15.999 > 17 98 O 0.84010785142602 0.39024392284125 0.00000000000000 15.999 > 17 99 O 0.34010785142602 0.39024392284125 0.33333333333333 15.999 > 17 100 O 0.84010785142602 0.39024392284125 0.33333333333333 15.999 > 17 101 O 0.34010785142602 0.39024392284125 0.66666666666667 15.999 > 17 102 O 0.84010785142602 0.39024392284125 0.66666666666667 15.999 > 17 103 O 0.40989214857398 0.89024392284125 0.00000000000000 15.999 > 18 104 O 0.90989214857398 0.89024392284125 0.00000000000000 15.999 > 18 105 O 0.40989214857398 0.89024392284125 0.33333333333333 15.999 > 18 106 O 0.90989214857398 0.89024392284125 0.33333333333333 15.999 > 18 107 O 0.40989214857398 0.89024392284125 0.66666666666667 15.999 > 18 108 O 0.90989214857398 0.89024392284125 0.66666666666667 15.999 > 18 109 O 0.09010785142602 0.10975607715875 0.00000000000000 15.999 > 19 110 O 0.59010785142602 0.10975607715875 0.00000000000000 15.999 > 19 111 O 0.09010785142602 0.10975607715875 0.33333333333333 15.999 > 19 112 O 0.59010785142602 0.10975607715875 0.33333333333333 15.999 > 19 113 O 0.09010785142602 0.10975607715875 0.66666666666667 15.999 > 19 114 O 0.59010785142602 0.10975607715875 0.66666666666667 15.999 > 19 115 O 0.15989214857398 0.60975607715875 0.00000000000000 15.999 > 20 116 O 0.65989214857398 0.60975607715875 0.00000000000000 15.999 > 20 117 O 0.15989214857398 0.60975607715875 0.33333333333333 15.999 > 20 118 O 0.65989214857398 0.60975607715875 0.33333333333333 15.999 > 20 119 O 0.15989214857398 0.60975607715875 0.66666666666667 15.999 > 20 120 O 0.65989214857398 0.60975607715875 0.66666666666667 15.999 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4215092 0.0000000 0.0000000 0.0000000 3.5116189 0.0000000 0.0000000 0.0000000 3.2887860 -------------------------- Born effective charges -------------------------- 1 K 1.1063756 0.0198787 0.0000000 0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 2 K 1.1063756 -0.0198787 0.0000000 -0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 3 K 1.1146649 0.1791252 0.0000000 0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 4 K 1.4548723 -0.1075373 0.0000000 0.0342549 0.9540359 0.0000000 0.0000000 0.0000000 1.1622297 5 K 1.1063756 0.0198787 0.0000000 0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 6 K 1.1063756 -0.0198787 0.0000000 -0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 7 K 1.1146649 -0.1791252 0.0000000 -0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 8 K 1.1146649 0.1791252 0.0000000 0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 9 K 1.1146649 -0.1791252 0.0000000 -0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 10 K 1.4548723 0.1075373 0.0000000 -0.0342549 0.9540359 0.0000000 0.0000000 0.0000000 1.1622297 11 Au 0.2452512 -1.5699950 0.0000000 -1.6115854 0.8233519 0.0000000 0.0000000 0.0000000 -1.1627124 12 Au 0.2452512 1.5699950 0.0000000 1.6115854 0.8233519 0.0000000 0.0000000 0.0000000 -1.1627124 13 I -1.1315940 0.0438880 0.0000000 -0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 14 I -1.1315940 0.0438880 0.0000000 -0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 15 I -1.1315940 -0.0438880 0.0000000 0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 16 I -1.1315940 -0.0438880 0.0000000 0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 17 O -1.9395082 0.7677712 0.0000000 0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 18 O -1.9395082 -0.7677712 0.0000000 -0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 19 O -1.9395082 -0.7677712 0.0000000 -0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 20 O -1.9395082 0.7677712 0.0000000 0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1502 Number of blocks in projector: 1502 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: 408 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1502, 1472), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (408, 396), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.279 Solver_block: 200 / 320 - Time: 2.213 Solver_block: 300 / 320 - Time: 2.195 Solver_block: 320 / 320 - Time: 0.582 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.459 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1502 Number of blocks in projector: 1502 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: 408 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1502, 1472), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (408, 396), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 14:05:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:05:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.211895630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.034550130000003 0.000000000000000 c 0.000000000000000 0.000000000000000 5.520361529999999 Atomic positions (fractional): 1 K 0.33161873396447 0.60086036520873 0.50000000000000 39.098 2 K 0.16838126603553 0.10086036520873 0.50000000000000 39.098 3 K 0.60186443188731 0.73792240206508 0.00000000000000 39.098 4 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 5 K 0.66838126603553 0.39913963479127 0.50000000000000 39.098 6 K 0.83161873396447 0.89913963479127 0.50000000000000 39.098 7 K 0.89813556811269 0.23792240206508 0.00000000000000 39.098 8 K 0.39813556811269 0.26207759793492 0.00000000000000 39.098 9 K 0.10186443188731 0.76207759793492 0.00000000000000 39.098 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 11 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 13 I 0.64992913097043 0.14545998058384 0.50000000000000 126.904 14 I 0.35007086902957 0.85454001941616 0.50000000000000 126.904 15 I 0.14992913097043 0.35454001941616 0.50000000000000 126.904 16 I 0.85007086902957 0.64545998058384 0.50000000000000 126.904 17 O 0.68021570285203 0.39024392284125 0.00000000000000 15.999 18 O 0.81978429714797 0.89024392284125 0.00000000000000 15.999 19 O 0.18021570285203 0.10975607715875 0.00000000000000 15.999 20 O 0.31978429714797 0.60975607715875 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.423791260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.034550130000003 0.000000000000000 c 0.000000000000000 0.000000000000000 16.561084589999997 Atomic positions (fractional): 1 K 0.16580936698223 0.60086036520873 0.16666666666667 39.098 > 1 2 K 0.66580936698223 0.60086036520873 0.16666666666667 39.098 > 1 3 K 0.16580936698223 0.60086036520873 0.50000000000000 39.098 > 1 4 K 0.66580936698223 0.60086036520873 0.50000000000000 39.098 > 1 5 K 0.16580936698223 0.60086036520873 0.83333333333333 39.098 > 1 6 K 0.66580936698223 0.60086036520873 0.83333333333333 39.098 > 1 7 K 0.08419063301777 0.10086036520873 0.16666666666667 39.098 > 7 8 K 0.58419063301777 0.10086036520873 0.16666666666667 39.098 > 7 9 K 0.08419063301777 0.10086036520873 0.50000000000000 39.098 > 7 10 K 0.58419063301777 0.10086036520873 0.50000000000000 39.098 > 7 11 K 0.08419063301777 0.10086036520873 0.83333333333333 39.098 > 7 12 K 0.58419063301777 0.10086036520873 0.83333333333333 39.098 > 7 13 K 0.30093221594365 0.73792240206508 0.00000000000000 39.098 > 13 14 K 0.80093221594365 0.73792240206508 0.00000000000000 39.098 > 13 15 K 0.30093221594365 0.73792240206508 0.33333333333333 39.098 > 13 16 K 0.80093221594365 0.73792240206508 0.33333333333333 39.098 > 13 17 K 0.30093221594365 0.73792240206508 0.66666666666667 39.098 > 13 18 K 0.80093221594365 0.73792240206508 0.66666666666667 39.098 > 13 19 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 19 20 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 19 21 K 0.25000000000000 0.00000000000000 0.33333333333333 39.098 > 19 22 K 0.75000000000000 0.00000000000000 0.33333333333333 39.098 > 19 23 K 0.25000000000000 0.00000000000000 0.66666666666667 39.098 > 19 24 K 0.75000000000000 0.00000000000000 0.66666666666667 39.098 > 19 25 K 0.33419063301777 0.39913963479127 0.16666666666667 39.098 > 25 26 K 0.83419063301777 0.39913963479127 0.16666666666667 39.098 > 25 27 K 0.33419063301777 0.39913963479127 0.50000000000000 39.098 > 25 28 K 0.83419063301777 0.39913963479127 0.50000000000000 39.098 > 25 29 K 0.33419063301777 0.39913963479127 0.83333333333333 39.098 > 25 30 K 0.83419063301777 0.39913963479127 0.83333333333333 39.098 > 25 31 K 0.41580936698223 0.89913963479127 0.16666666666667 39.098 > 31 32 K 0.91580936698223 0.89913963479127 0.16666666666667 39.098 > 31 33 K 0.41580936698223 0.89913963479127 0.50000000000000 39.098 > 31 34 K 0.91580936698223 0.89913963479127 0.50000000000000 39.098 > 31 35 K 0.41580936698223 0.89913963479127 0.83333333333333 39.098 > 31 36 K 0.91580936698223 0.89913963479127 0.83333333333333 39.098 > 31 37 K 0.44906778405635 0.23792240206508 0.00000000000000 39.098 > 37 38 K 0.94906778405635 0.23792240206508 0.00000000000000 39.098 > 37 39 K 0.44906778405635 0.23792240206508 0.33333333333333 39.098 > 37 40 K 0.94906778405635 0.23792240206508 0.33333333333333 39.098 > 37 41 K 0.44906778405635 0.23792240206508 0.66666666666667 39.098 > 37 42 K 0.94906778405635 0.23792240206508 0.66666666666667 39.098 > 37 43 K 0.19906778405635 0.26207759793492 0.00000000000000 39.098 > 43 44 K 0.69906778405635 0.26207759793492 0.00000000000000 39.098 > 43 45 K 0.19906778405635 0.26207759793492 0.33333333333333 39.098 > 43 46 K 0.69906778405635 0.26207759793492 0.33333333333333 39.098 > 43 47 K 0.19906778405635 0.26207759793492 0.66666666666667 39.098 > 43 48 K 0.69906778405635 0.26207759793492 0.66666666666667 39.098 > 43 49 K 0.05093221594365 0.76207759793492 0.00000000000000 39.098 > 49 50 K 0.55093221594365 0.76207759793492 0.00000000000000 39.098 > 49 51 K 0.05093221594365 0.76207759793492 0.33333333333333 39.098 > 49 52 K 0.55093221594365 0.76207759793492 0.33333333333333 39.098 > 49 53 K 0.05093221594365 0.76207759793492 0.66666666666667 39.098 > 49 54 K 0.55093221594365 0.76207759793492 0.66666666666667 39.098 > 49 55 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 55 56 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 55 57 K 0.00000000000000 0.50000000000000 0.33333333333333 39.098 > 55 58 K 0.50000000000000 0.50000000000000 0.33333333333333 39.098 > 55 59 K 0.00000000000000 0.50000000000000 0.66666666666667 39.098 > 55 60 K 0.50000000000000 0.50000000000000 0.66666666666667 39.098 > 55 61 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 61 62 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 61 63 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 61 64 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 61 65 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 61 66 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 61 67 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 67 68 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 67 69 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 67 70 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 67 71 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 67 72 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 67 73 I 0.32496456548521 0.14545998058384 0.16666666666667 126.904 > 73 74 I 0.82496456548521 0.14545998058384 0.16666666666667 126.904 > 73 75 I 0.32496456548521 0.14545998058384 0.50000000000000 126.904 > 73 76 I 0.82496456548521 0.14545998058384 0.50000000000000 126.904 > 73 77 I 0.32496456548521 0.14545998058384 0.83333333333333 126.904 > 73 78 I 0.82496456548521 0.14545998058384 0.83333333333333 126.904 > 73 79 I 0.17503543451479 0.85454001941616 0.16666666666667 126.904 > 79 80 I 0.67503543451479 0.85454001941616 0.16666666666667 126.904 > 79 81 I 0.17503543451479 0.85454001941616 0.50000000000000 126.904 > 79 82 I 0.67503543451479 0.85454001941616 0.50000000000000 126.904 > 79 83 I 0.17503543451479 0.85454001941616 0.83333333333333 126.904 > 79 84 I 0.67503543451479 0.85454001941616 0.83333333333333 126.904 > 79 85 I 0.07496456548521 0.35454001941616 0.16666666666667 126.904 > 85 86 I 0.57496456548521 0.35454001941616 0.16666666666667 126.904 > 85 87 I 0.07496456548521 0.35454001941616 0.50000000000000 126.904 > 85 88 I 0.57496456548521 0.35454001941616 0.50000000000000 126.904 > 85 89 I 0.07496456548521 0.35454001941616 0.83333333333333 126.904 > 85 90 I 0.57496456548521 0.35454001941616 0.83333333333333 126.904 > 85 91 I 0.42503543451479 0.64545998058384 0.16666666666667 126.904 > 91 92 I 0.92503543451479 0.64545998058384 0.16666666666667 126.904 > 91 93 I 0.42503543451479 0.64545998058384 0.50000000000000 126.904 > 91 94 I 0.92503543451479 0.64545998058384 0.50000000000000 126.904 > 91 95 I 0.42503543451479 0.64545998058384 0.83333333333333 126.904 > 91 96 I 0.92503543451479 0.64545998058384 0.83333333333333 126.904 > 91 97 O 0.34010785142602 0.39024392284125 0.00000000000000 15.999 > 97 98 O 0.84010785142602 0.39024392284125 0.00000000000000 15.999 > 97 99 O 0.34010785142602 0.39024392284125 0.33333333333333 15.999 > 97 100 O 0.84010785142602 0.39024392284125 0.33333333333333 15.999 > 97 101 O 0.34010785142602 0.39024392284125 0.66666666666667 15.999 > 97 102 O 0.84010785142602 0.39024392284125 0.66666666666667 15.999 > 97 103 O 0.40989214857398 0.89024392284125 0.00000000000000 15.999 > 103 104 O 0.90989214857398 0.89024392284125 0.00000000000000 15.999 > 103 105 O 0.40989214857398 0.89024392284125 0.33333333333333 15.999 > 103 106 O 0.90989214857398 0.89024392284125 0.33333333333333 15.999 > 103 107 O 0.40989214857398 0.89024392284125 0.66666666666667 15.999 > 103 108 O 0.90989214857398 0.89024392284125 0.66666666666667 15.999 > 103 109 O 0.09010785142602 0.10975607715875 0.00000000000000 15.999 > 109 110 O 0.59010785142602 0.10975607715875 0.00000000000000 15.999 > 109 111 O 0.09010785142602 0.10975607715875 0.33333333333333 15.999 > 109 112 O 0.59010785142602 0.10975607715875 0.33333333333333 15.999 > 109 113 O 0.09010785142602 0.10975607715875 0.66666666666667 15.999 > 109 114 O 0.59010785142602 0.10975607715875 0.66666666666667 15.999 > 109 115 O 0.15989214857398 0.60975607715875 0.00000000000000 15.999 > 115 116 O 0.65989214857398 0.60975607715875 0.00000000000000 15.999 > 115 117 O 0.15989214857398 0.60975607715875 0.33333333333333 15.999 > 115 118 O 0.65989214857398 0.60975607715875 0.33333333333333 15.999 > 115 119 O 0.15989214857398 0.60975607715875 0.66666666666667 15.999 > 115 120 O 0.65989214857398 0.60975607715875 0.66666666666667 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4215092 0.0000000 0.0000000 0.0000000 3.5116189 0.0000000 0.0000000 0.0000000 3.2887860 -------------------------- Born effective charges -------------------------- 1 K 1.1063756 0.0198787 0.0000000 0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 2 K 1.1063756 -0.0198787 0.0000000 -0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 3 K 1.1146649 0.1791252 0.0000000 0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 4 K 1.4548723 -0.1075373 0.0000000 0.0342549 0.9540359 0.0000000 0.0000000 0.0000000 1.1622297 5 K 1.1063756 0.0198787 0.0000000 0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 6 K 1.1063756 -0.0198787 0.0000000 -0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 7 K 1.1146649 -0.1791252 0.0000000 -0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 8 K 1.1146649 0.1791252 0.0000000 0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 9 K 1.1146649 -0.1791252 0.0000000 -0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 10 K 1.4548723 0.1075373 0.0000000 -0.0342549 0.9540359 0.0000000 0.0000000 0.0000000 1.1622297 11 Au 0.2452512 -1.5699950 0.0000000 -1.6115854 0.8233519 0.0000000 0.0000000 0.0000000 -1.1627124 12 Au 0.2452512 1.5699950 0.0000000 1.6115854 0.8233519 0.0000000 0.0000000 0.0000000 -1.1627124 13 I -1.1315940 0.0438880 0.0000000 -0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 14 I -1.1315940 0.0438880 0.0000000 -0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 15 I -1.1315940 -0.0438880 0.0000000 0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 16 I -1.1315940 -0.0438880 0.0000000 0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 17 O -1.9395082 0.7677712 0.0000000 0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 18 O -1.9395082 -0.7677712 0.0000000 -0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 19 O -1.9395082 -0.7677712 0.0000000 -0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 20 O -1.9395082 0.7677712 0.0000000 0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 ---------------------------------------------------------------------------- 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[ 13, 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[ 19, 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[ 61, 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] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (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 14:05:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:05:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.211895630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.034550130000003 0.000000000000000 c 0.000000000000000 0.000000000000000 5.520361529999999 Atomic positions (fractional): 1 K 0.33161873396447 0.60086036520873 0.50000000000000 39.098 2 K 0.16838126603553 0.10086036520873 0.50000000000000 39.098 3 K 0.60186443188731 0.73792240206508 0.00000000000000 39.098 4 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 5 K 0.66838126603553 0.39913963479127 0.50000000000000 39.098 6 K 0.83161873396447 0.89913963479127 0.50000000000000 39.098 7 K 0.89813556811269 0.23792240206508 0.00000000000000 39.098 8 K 0.39813556811269 0.26207759793492 0.00000000000000 39.098 9 K 0.10186443188731 0.76207759793492 0.00000000000000 39.098 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 11 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 13 I 0.64992913097043 0.14545998058384 0.50000000000000 126.904 14 I 0.35007086902957 0.85454001941616 0.50000000000000 126.904 15 I 0.14992913097043 0.35454001941616 0.50000000000000 126.904 16 I 0.85007086902957 0.64545998058384 0.50000000000000 126.904 17 O 0.68021570285203 0.39024392284125 0.00000000000000 15.999 18 O 0.81978429714797 0.89024392284125 0.00000000000000 15.999 19 O 0.18021570285203 0.10975607715875 0.00000000000000 15.999 20 O 0.31978429714797 0.60975607715875 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.423791260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.034550130000003 0.000000000000000 c 0.000000000000000 0.000000000000000 16.561084589999997 Atomic positions (fractional): 1 K 0.16580936698223 0.60086036520873 0.16666666666667 39.098 > 1 2 K 0.66580936698223 0.60086036520873 0.16666666666667 39.098 > 1 3 K 0.16580936698223 0.60086036520873 0.50000000000000 39.098 > 1 4 K 0.66580936698223 0.60086036520873 0.50000000000000 39.098 > 1 5 K 0.16580936698223 0.60086036520873 0.83333333333333 39.098 > 1 6 K 0.66580936698223 0.60086036520873 0.83333333333333 39.098 > 1 7 K 0.08419063301777 0.10086036520873 0.16666666666667 39.098 > 7 8 K 0.58419063301777 0.10086036520873 0.16666666666667 39.098 > 7 9 K 0.08419063301777 0.10086036520873 0.50000000000000 39.098 > 7 10 K 0.58419063301777 0.10086036520873 0.50000000000000 39.098 > 7 11 K 0.08419063301777 0.10086036520873 0.83333333333333 39.098 > 7 12 K 0.58419063301777 0.10086036520873 0.83333333333333 39.098 > 7 13 K 0.30093221594365 0.73792240206508 0.00000000000000 39.098 > 13 14 K 0.80093221594365 0.73792240206508 0.00000000000000 39.098 > 13 15 K 0.30093221594365 0.73792240206508 0.33333333333333 39.098 > 13 16 K 0.80093221594365 0.73792240206508 0.33333333333333 39.098 > 13 17 K 0.30093221594365 0.73792240206508 0.66666666666667 39.098 > 13 18 K 0.80093221594365 0.73792240206508 0.66666666666667 39.098 > 13 19 K 0.25000000000000 0.00000000000000 0.00000000000000 39.098 > 19 20 K 0.75000000000000 0.00000000000000 0.00000000000000 39.098 > 19 21 K 0.25000000000000 0.00000000000000 0.33333333333333 39.098 > 19 22 K 0.75000000000000 0.00000000000000 0.33333333333333 39.098 > 19 23 K 0.25000000000000 0.00000000000000 0.66666666666667 39.098 > 19 24 K 0.75000000000000 0.00000000000000 0.66666666666667 39.098 > 19 25 K 0.33419063301777 0.39913963479127 0.16666666666667 39.098 > 25 26 K 0.83419063301777 0.39913963479127 0.16666666666667 39.098 > 25 27 K 0.33419063301777 0.39913963479127 0.50000000000000 39.098 > 25 28 K 0.83419063301777 0.39913963479127 0.50000000000000 39.098 > 25 29 K 0.33419063301777 0.39913963479127 0.83333333333333 39.098 > 25 30 K 0.83419063301777 0.39913963479127 0.83333333333333 39.098 > 25 31 K 0.41580936698223 0.89913963479127 0.16666666666667 39.098 > 31 32 K 0.91580936698223 0.89913963479127 0.16666666666667 39.098 > 31 33 K 0.41580936698223 0.89913963479127 0.50000000000000 39.098 > 31 34 K 0.91580936698223 0.89913963479127 0.50000000000000 39.098 > 31 35 K 0.41580936698223 0.89913963479127 0.83333333333333 39.098 > 31 36 K 0.91580936698223 0.89913963479127 0.83333333333333 39.098 > 31 37 K 0.44906778405635 0.23792240206508 0.00000000000000 39.098 > 37 38 K 0.94906778405635 0.23792240206508 0.00000000000000 39.098 > 37 39 K 0.44906778405635 0.23792240206508 0.33333333333333 39.098 > 37 40 K 0.94906778405635 0.23792240206508 0.33333333333333 39.098 > 37 41 K 0.44906778405635 0.23792240206508 0.66666666666667 39.098 > 37 42 K 0.94906778405635 0.23792240206508 0.66666666666667 39.098 > 37 43 K 0.19906778405635 0.26207759793492 0.00000000000000 39.098 > 43 44 K 0.69906778405635 0.26207759793492 0.00000000000000 39.098 > 43 45 K 0.19906778405635 0.26207759793492 0.33333333333333 39.098 > 43 46 K 0.69906778405635 0.26207759793492 0.33333333333333 39.098 > 43 47 K 0.19906778405635 0.26207759793492 0.66666666666667 39.098 > 43 48 K 0.69906778405635 0.26207759793492 0.66666666666667 39.098 > 43 49 K 0.05093221594365 0.76207759793492 0.00000000000000 39.098 > 49 50 K 0.55093221594365 0.76207759793492 0.00000000000000 39.098 > 49 51 K 0.05093221594365 0.76207759793492 0.33333333333333 39.098 > 49 52 K 0.55093221594365 0.76207759793492 0.33333333333333 39.098 > 49 53 K 0.05093221594365 0.76207759793492 0.66666666666667 39.098 > 49 54 K 0.55093221594365 0.76207759793492 0.66666666666667 39.098 > 49 55 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 55 56 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 55 57 K 0.00000000000000 0.50000000000000 0.33333333333333 39.098 > 55 58 K 0.50000000000000 0.50000000000000 0.33333333333333 39.098 > 55 59 K 0.00000000000000 0.50000000000000 0.66666666666667 39.098 > 55 60 K 0.50000000000000 0.50000000000000 0.66666666666667 39.098 > 55 61 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 61 62 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 61 63 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 61 64 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 61 65 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 61 66 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 61 67 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 67 68 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 67 69 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 67 70 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 67 71 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 67 72 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 67 73 I 0.32496456548521 0.14545998058384 0.16666666666667 126.904 > 73 74 I 0.82496456548521 0.14545998058384 0.16666666666667 126.904 > 73 75 I 0.32496456548521 0.14545998058384 0.50000000000000 126.904 > 73 76 I 0.82496456548521 0.14545998058384 0.50000000000000 126.904 > 73 77 I 0.32496456548521 0.14545998058384 0.83333333333333 126.904 > 73 78 I 0.82496456548521 0.14545998058384 0.83333333333333 126.904 > 73 79 I 0.17503543451479 0.85454001941616 0.16666666666667 126.904 > 79 80 I 0.67503543451479 0.85454001941616 0.16666666666667 126.904 > 79 81 I 0.17503543451479 0.85454001941616 0.50000000000000 126.904 > 79 82 I 0.67503543451479 0.85454001941616 0.50000000000000 126.904 > 79 83 I 0.17503543451479 0.85454001941616 0.83333333333333 126.904 > 79 84 I 0.67503543451479 0.85454001941616 0.83333333333333 126.904 > 79 85 I 0.07496456548521 0.35454001941616 0.16666666666667 126.904 > 85 86 I 0.57496456548521 0.35454001941616 0.16666666666667 126.904 > 85 87 I 0.07496456548521 0.35454001941616 0.50000000000000 126.904 > 85 88 I 0.57496456548521 0.35454001941616 0.50000000000000 126.904 > 85 89 I 0.07496456548521 0.35454001941616 0.83333333333333 126.904 > 85 90 I 0.57496456548521 0.35454001941616 0.83333333333333 126.904 > 85 91 I 0.42503543451479 0.64545998058384 0.16666666666667 126.904 > 91 92 I 0.92503543451479 0.64545998058384 0.16666666666667 126.904 > 91 93 I 0.42503543451479 0.64545998058384 0.50000000000000 126.904 > 91 94 I 0.92503543451479 0.64545998058384 0.50000000000000 126.904 > 91 95 I 0.42503543451479 0.64545998058384 0.83333333333333 126.904 > 91 96 I 0.92503543451479 0.64545998058384 0.83333333333333 126.904 > 91 97 O 0.34010785142602 0.39024392284125 0.00000000000000 15.999 > 97 98 O 0.84010785142602 0.39024392284125 0.00000000000000 15.999 > 97 99 O 0.34010785142602 0.39024392284125 0.33333333333333 15.999 > 97 100 O 0.84010785142602 0.39024392284125 0.33333333333333 15.999 > 97 101 O 0.34010785142602 0.39024392284125 0.66666666666667 15.999 > 97 102 O 0.84010785142602 0.39024392284125 0.66666666666667 15.999 > 97 103 O 0.40989214857398 0.89024392284125 0.00000000000000 15.999 > 103 104 O 0.90989214857398 0.89024392284125 0.00000000000000 15.999 > 103 105 O 0.40989214857398 0.89024392284125 0.33333333333333 15.999 > 103 106 O 0.90989214857398 0.89024392284125 0.33333333333333 15.999 > 103 107 O 0.40989214857398 0.89024392284125 0.66666666666667 15.999 > 103 108 O 0.90989214857398 0.89024392284125 0.66666666666667 15.999 > 103 109 O 0.09010785142602 0.10975607715875 0.00000000000000 15.999 > 109 110 O 0.59010785142602 0.10975607715875 0.00000000000000 15.999 > 109 111 O 0.09010785142602 0.10975607715875 0.33333333333333 15.999 > 109 112 O 0.59010785142602 0.10975607715875 0.33333333333333 15.999 > 109 113 O 0.09010785142602 0.10975607715875 0.66666666666667 15.999 > 109 114 O 0.59010785142602 0.10975607715875 0.66666666666667 15.999 > 109 115 O 0.15989214857398 0.60975607715875 0.00000000000000 15.999 > 115 116 O 0.65989214857398 0.60975607715875 0.00000000000000 15.999 > 115 117 O 0.15989214857398 0.60975607715875 0.33333333333333 15.999 > 115 118 O 0.65989214857398 0.60975607715875 0.33333333333333 15.999 > 115 119 O 0.15989214857398 0.60975607715875 0.66666666666667 15.999 > 115 120 O 0.65989214857398 0.60975607715875 0.66666666666667 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4215092 0.0000000 0.0000000 0.0000000 3.5116189 0.0000000 0.0000000 0.0000000 3.2887860 -------------------------- Born effective charges -------------------------- 1 K 1.1063756 0.0198787 0.0000000 0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 2 K 1.1063756 -0.0198787 0.0000000 -0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 3 K 1.1146649 0.1791252 0.0000000 0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 4 K 1.4548723 -0.1075373 0.0000000 0.0342549 0.9540359 0.0000000 0.0000000 0.0000000 1.1622297 5 K 1.1063756 0.0198787 0.0000000 0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 6 K 1.1063756 -0.0198787 0.0000000 -0.0042106 1.1126450 0.0000000 0.0000000 0.0000000 1.3152653 7 K 1.1146649 -0.1791252 0.0000000 -0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 8 K 1.1146649 0.1791252 0.0000000 0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 9 K 1.1146649 -0.1791252 0.0000000 -0.2144525 1.4412818 0.0000000 0.0000000 0.0000000 1.1558098 10 K 1.4548723 0.1075373 0.0000000 -0.0342549 0.9540359 0.0000000 0.0000000 0.0000000 1.1622297 11 Au 0.2452512 -1.5699950 0.0000000 -1.6115854 0.8233519 0.0000000 0.0000000 0.0000000 -1.1627124 12 Au 0.2452512 1.5699950 0.0000000 1.6115854 0.8233519 0.0000000 0.0000000 0.0000000 -1.1627124 13 I -1.1315940 0.0438880 0.0000000 -0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 14 I -1.1315940 0.0438880 0.0000000 -0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 15 I -1.1315940 -0.0438880 0.0000000 0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 16 I -1.1315940 -0.0438880 0.0000000 0.0053391 -1.1552448 0.0000000 0.0000000 0.0000000 -1.1856127 17 O -1.9395082 0.7677712 0.0000000 0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 18 O -1.9395082 -0.7677712 0.0000000 -0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 19 O -1.9395082 -0.7677712 0.0000000 -0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 20 O -1.9395082 0.7677712 0.0000000 0.8170135 -2.2873758 0.0000000 0.0000000 0.0000000 -1.2852210 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 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: 0.50, Number of G-points: 309, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 6.519 ( 0.000 0.000 0.000) 0.000 6.960 ( 0.000 0.000 0.000) 0.000 7.530 ( 0.000 0.000 0.000) 0.000 7.530 ( 0.000 0.000 0.000) 0.000 7.777 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 15.353 ( 0.000 0.000 0.000) 0.000 16.161 ( 0.000 0.000 0.000) 0.000 16.533 ( 0.000 0.000 0.000) 0.000 16.648 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 18.092 0.000 0.000) 18.092 0.396 ( 19.444 0.000 0.000) 19.444 0.586 ( 28.259 0.000 0.000) 28.259 1.209 ( 0.164 0.000 0.000) 0.164 1.258 ( 4.026 0.000 0.000) 4.026 1.294 ( 1.706 0.000 0.000) 1.706 1.299 ( 2.661 0.000 0.000) 2.661 1.605 ( -2.744 0.000 0.000) 2.744 1.625 ( -0.324 0.000 0.000) 0.324 1.643 ( -4.648 0.000 0.000) 4.648 1.708 ( -1.105 0.000 0.000) 1.105 1.709 ( -1.803 0.000 0.000) 1.803 1.755 ( 3.535 0.000 0.000) 3.535 1.763 ( 3.495 0.000 0.000) 3.495 1.792 ( -1.474 0.000 0.000) 1.474 1.887 ( 1.915 0.000 0.000) 1.915 2.069 ( -1.236 0.000 0.000) 1.236 2.093 ( -0.786 0.000 0.000) 0.786 2.555 ( 2.367 0.000 0.000) 2.367 2.569 ( -5.525 0.000 0.000) 5.525 2.653 ( 3.687 0.000 0.000) 3.687 2.687 ( -4.645 0.000 0.000) 4.645 2.691 ( -0.104 0.000 0.000) 0.104 2.773 ( -1.909 0.000 0.000) 1.909 2.848 ( -7.403 0.000 0.000) 7.403 2.885 ( 4.200 0.000 0.000) 4.200 2.920 ( 3.242 0.000 0.000) 3.242 2.920 ( 0.044 0.000 0.000) 0.044 3.028 ( 1.113 0.000 0.000) 1.113 3.070 ( 1.104 0.000 0.000) 1.104 3.183 ( 1.112 0.000 0.000) 1.112 3.269 ( -1.151 0.000 0.000) 1.151 3.374 ( -3.427 0.000 0.000) 3.427 3.429 ( -2.472 0.000 0.000) 2.472 3.434 ( 4.806 0.000 0.000) 4.806 3.486 ( 9.299 0.000 0.000) 9.299 3.602 ( 6.010 0.000 0.000) 6.010 3.620 ( -1.360 0.000 0.000) 1.360 3.896 ( -6.901 0.000 0.000) 6.901 3.898 ( 0.031 0.000 0.000) 0.031 4.036 ( 4.741 0.000 0.000) 4.741 4.163 ( -0.382 0.000 0.000) 0.382 4.200 ( 4.889 0.000 0.000) 4.889 4.243 ( -0.334 0.000 0.000) 0.334 4.256 ( 4.859 0.000 0.000) 4.859 4.309 ( -1.648 0.000 0.000) 1.648 4.770 ( -5.867 0.000 0.000) 5.867 4.877 ( -2.913 0.000 0.000) 2.913 5.776 ( -0.152 0.000 0.000) 0.152 5.782 ( -0.218 0.000 0.000) 0.218 6.465 ( -5.046 0.000 0.000) 5.046 6.759 ( -16.304 0.000 0.000) 16.304 7.533 ( 0.276 0.000 0.000) 0.276 7.533 ( 0.272 0.000 0.000) 0.272 7.924 ( 11.433 0.000 0.000) 11.433 8.448 ( 0.452 0.000 0.000) 0.452 15.403 ( 4.888 0.000 0.000) 4.888 16.407 ( -10.389 0.000 0.000) 10.389 16.644 ( -0.254 0.000 0.000) 0.254 16.783 ( 1.496 0.000 0.000) 1.496 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 17.059 0.000 0.000) 17.059 0.762 ( 17.364 0.000 0.000) 17.364 1.090 ( 21.587 0.000 0.000) 21.587 1.228 ( 1.965 0.000 0.000) 1.965 1.344 ( 3.093 0.000 0.000) 3.093 1.362 ( 5.857 0.000 0.000) 5.857 1.372 ( 4.537 0.000 0.000) 4.537 1.517 ( -7.808 0.000 0.000) 7.808 1.536 ( -4.232 0.000 0.000) 4.232 1.601 ( -2.385 0.000 0.000) 2.385 1.604 ( -6.794 0.000 0.000) 6.794 1.667 ( -2.951 0.000 0.000) 2.951 1.745 ( -3.357 0.000 0.000) 3.357 1.841 ( 4.134 0.000 0.000) 4.134 1.872 ( 5.713 0.000 0.000) 5.713 1.922 ( 1.072 0.000 0.000) 1.072 2.050 ( -0.363 0.000 0.000) 0.363 2.065 ( -1.709 0.000 0.000) 1.709 2.471 ( -3.165 0.000 0.000) 3.165 2.593 ( -4.217 0.000 0.000) 4.217 2.597 ( 0.327 0.000 0.000) 0.327 2.685 ( -7.741 0.000 0.000) 7.741 2.715 ( 0.166 0.000 0.000) 0.166 2.721 ( 2.009 0.000 0.000) 2.009 2.775 ( 5.139 0.000 0.000) 5.139 2.933 ( 1.239 0.000 0.000) 1.239 2.942 ( 1.647 0.000 0.000) 1.647 2.995 ( 4.227 0.000 0.000) 4.227 3.031 ( -0.767 0.000 0.000) 0.767 3.121 ( 3.196 0.000 0.000) 3.196 3.208 ( 1.093 0.000 0.000) 1.093 3.233 ( -2.557 0.000 0.000) 2.557 3.322 ( -1.556 0.000 0.000) 1.556 3.374 ( -2.629 0.000 0.000) 2.629 3.517 ( 1.129 0.000 0.000) 1.129 3.576 ( -3.082 0.000 0.000) 3.082 3.671 ( 8.689 0.000 0.000) 8.689 3.734 ( 7.636 0.000 0.000) 7.636 3.818 ( 1.162 0.000 0.000) 1.162 3.898 ( -0.178 0.000 0.000) 0.178 4.087 ( -1.220 0.000 0.000) 1.220 4.155 ( -0.261 0.000 0.000) 0.261 4.247 ( 0.977 0.000 0.000) 0.977 4.263 ( -2.907 0.000 0.000) 2.907 4.280 ( 3.206 0.000 0.000) 3.206 4.402 ( 9.265 0.000 0.000) 9.265 4.593 ( -11.481 0.000 0.000) 11.481 4.819 ( -2.849 0.000 0.000) 2.849 5.773 ( -0.169 0.000 0.000) 0.169 5.777 ( -0.290 0.000 0.000) 0.290 6.344 ( -6.483 0.000 0.000) 6.483 6.440 ( -13.955 0.000 0.000) 13.955 7.539 ( 0.346 0.000 0.000) 0.346 7.540 ( 0.334 0.000 0.000) 0.334 8.142 ( 9.806 0.000 0.000) 9.806 8.446 ( -0.936 0.000 0.000) 0.936 15.536 ( 8.192 0.000 0.000) 8.192 16.176 ( -12.295 0.000 0.000) 12.295 16.646 ( 0.672 0.000 0.000) 0.672 16.780 ( -1.655 0.000 0.000) 1.655 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 15.046 0.000 0.000) 15.046 1.081 ( 14.799 0.000 0.000) 14.799 1.288 ( 4.017 0.000 0.000) 4.017 1.300 ( -11.657 0.000 0.000) 11.657 1.321 ( -5.378 0.000 0.000) 5.378 1.386 ( -6.920 0.000 0.000) 6.920 1.410 ( 6.041 0.000 0.000) 6.041 1.469 ( 4.857 0.000 0.000) 4.857 1.502 ( 4.335 0.000 0.000) 4.335 1.527 ( -4.968 0.000 0.000) 4.968 1.602 ( -2.397 0.000 0.000) 2.397 1.625 ( 9.824 0.000 0.000) 9.824 1.659 ( -5.151 0.000 0.000) 5.151 1.820 ( -7.204 0.000 0.000) 7.204 1.950 ( 1.810 0.000 0.000) 1.810 1.952 ( 1.911 0.000 0.000) 1.911 2.054 ( 0.502 0.000 0.000) 0.502 2.055 ( 0.539 0.000 0.000) 0.539 2.460 ( 2.139 0.000 0.000) 2.139 2.538 ( -4.816 0.000 0.000) 4.816 2.539 ( -0.850 0.000 0.000) 0.850 2.568 ( -3.814 0.000 0.000) 3.814 2.737 ( 1.547 0.000 0.000) 1.547 2.749 ( 0.518 0.000 0.000) 0.518 2.892 ( 5.070 0.000 0.000) 5.070 2.951 ( -0.936 0.000 0.000) 0.936 2.965 ( 1.927 0.000 0.000) 1.927 3.004 ( -1.817 0.000 0.000) 1.817 3.079 ( 4.207 0.000 0.000) 4.207 3.165 ( -4.247 0.000 0.000) 4.247 3.180 ( 2.538 0.000 0.000) 2.538 3.213 ( -0.719 0.000 0.000) 0.719 3.319 ( 1.030 0.000 0.000) 1.030 3.338 ( -0.955 0.000 0.000) 0.955 3.488 ( -1.550 0.000 0.000) 1.550 3.508 ( -3.200 0.000 0.000) 3.200 3.814 ( 5.429 0.000 0.000) 5.429 3.876 ( 6.370 0.000 0.000) 6.370 3.883 ( -1.728 0.000 0.000) 1.728 3.973 ( 12.699 0.000 0.000) 12.699 4.003 ( -6.088 0.000 0.000) 6.088 4.161 ( 1.074 0.000 0.000) 1.074 4.202 ( -2.892 0.000 0.000) 2.892 4.213 ( -7.977 0.000 0.000) 7.977 4.330 ( 1.875 0.000 0.000) 1.875 4.383 ( -6.137 0.000 0.000) 6.137 4.594 ( 9.319 0.000 0.000) 9.319 4.744 ( -5.454 0.000 0.000) 5.454 5.771 ( -0.025 0.000 0.000) 0.025 5.772 ( -0.179 0.000 0.000) 0.179 6.240 ( -3.189 0.000 0.000) 3.189 6.250 ( -4.861 0.000 0.000) 4.861 7.545 ( 0.160 0.000 0.000) 0.160 7.545 ( 0.141 0.000 0.000) 0.141 8.303 ( 6.532 0.000 0.000) 6.532 8.403 ( -3.543 0.000 0.000) 3.543 15.719 ( 10.202 0.000 0.000) 10.202 15.936 ( -11.656 0.000 0.000) 11.656 16.675 ( 2.274 0.000 0.000) 2.274 16.730 ( -3.016 0.000 0.000) 3.016 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 0.000 18.294 0.000) 18.294 0.371 ( 0.000 20.176 0.000) 20.176 0.588 ( 0.000 31.633 0.000) 31.633 0.959 ( 0.000 -16.744 0.000) 16.744 1.006 ( 0.000 -14.344 0.000) 14.344 1.431 ( 0.000 8.532 0.000) 8.532 1.480 ( 0.000 11.083 0.000) 11.083 1.499 ( 0.000 -14.607 0.000) 14.607 1.619 ( 0.000 -2.377 0.000) 2.377 1.662 ( 0.000 0.024 0.000) 0.024 1.695 ( 0.000 -2.065 0.000) 2.065 1.706 ( 0.000 1.331 0.000) 1.331 1.760 ( 0.000 -0.969 0.000) 0.969 1.790 ( 0.000 -1.919 0.000) 1.919 1.791 ( 0.000 5.228 0.000) 5.228 1.795 ( 0.000 -1.357 0.000) 1.357 2.065 ( 0.000 -3.386 0.000) 3.386 2.080 ( 0.000 -1.470 0.000) 1.470 2.530 ( 0.000 1.872 0.000) 1.872 2.600 ( 0.000 -1.304 0.000) 1.304 2.639 ( 0.000 1.840 0.000) 1.840 2.728 ( 0.000 -2.519 0.000) 2.519 2.763 ( 0.000 2.407 0.000) 2.407 2.794 ( 0.000 0.943 0.000) 0.943 2.804 ( 0.000 0.432 0.000) 0.432 2.893 ( 0.000 0.805 0.000) 0.805 2.915 ( 0.000 -1.797 0.000) 1.797 2.921 ( 0.000 0.197 0.000) 0.197 2.944 ( 0.000 -1.120 0.000) 1.120 2.955 ( 0.000 -4.387 0.000) 4.387 3.090 ( 0.000 0.478 0.000) 0.478 3.128 ( 0.000 -2.257 0.000) 2.257 3.359 ( 0.000 -2.385 0.000) 2.385 3.399 ( 0.000 -3.348 0.000) 3.348 3.484 ( 0.000 9.974 0.000) 9.974 3.553 ( 0.000 2.618 0.000) 2.618 3.648 ( 0.000 -2.748 0.000) 2.748 3.716 ( 0.000 6.385 0.000) 6.385 3.824 ( 0.000 -7.282 0.000) 7.282 3.918 ( 0.000 -4.331 0.000) 4.331 4.049 ( 0.000 3.140 0.000) 3.140 4.049 ( 0.000 5.883 0.000) 5.883 4.208 ( 0.000 3.547 0.000) 3.547 4.208 ( 0.000 0.629 0.000) 0.629 4.311 ( 0.000 -1.609 0.000) 1.609 4.348 ( 0.000 -2.831 0.000) 2.831 4.844 ( 0.000 2.148 0.000) 2.148 5.005 ( 0.000 -5.115 0.000) 5.115 5.779 ( 0.000 0.108 0.000) 0.108 5.784 ( 0.000 -0.106 0.000) 0.106 6.584 ( 0.000 6.839 0.000) 6.839 6.892 ( 0.000 -7.078 0.000) 7.078 7.530 ( 0.000 0.010 0.000) 0.010 7.530 ( 0.000 -0.012 0.000) 0.012 7.960 ( 0.000 4.116 0.000) 4.116 8.112 ( 0.000 -2.809 0.000) 2.809 16.176 ( 0.000 1.683 0.000) 1.683 16.269 ( 0.000 -2.616 0.000) 2.616 16.557 ( 0.000 2.297 0.000) 2.297 16.635 ( 0.000 -1.365 0.000) 1.365 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 12.259 11.280 0.000) 16.659 0.486 ( 13.223 12.026 0.000) 17.874 0.840 ( 17.955 19.480 0.000) 26.492 1.013 ( 5.247 -15.413 0.000) 16.282 1.018 ( 2.152 -12.384 0.000) 12.569 1.437 ( 0.842 8.013 0.000) 8.057 1.499 ( 1.831 10.237 0.000) 10.399 1.545 ( 3.389 -10.014 0.000) 10.572 1.600 ( -2.026 -0.447 0.000) 2.075 1.651 ( -4.171 0.586 0.000) 4.212 1.665 ( -0.993 -2.668 0.000) 2.846 1.697 ( -1.386 -0.739 0.000) 1.570 1.752 ( -0.780 -6.808 0.000) 6.853 1.777 ( -1.194 -1.924 0.000) 2.264 1.800 ( 2.397 2.920 0.000) 3.778 1.828 ( 2.294 2.893 0.000) 3.692 2.044 ( -0.456 -1.529 0.000) 1.596 2.112 ( 1.387 -0.920 0.000) 1.664 2.559 ( -0.011 0.632 0.000) 0.632 2.576 ( -3.386 0.963 0.000) 3.521 2.642 ( 2.555 -0.995 0.000) 2.742 2.697 ( -5.371 1.306 0.000) 5.528 2.699 ( -1.124 -3.668 0.000) 3.836 2.731 ( 0.901 3.016 0.000) 3.148 2.809 ( -7.844 -3.824 0.000) 8.726 2.864 ( 3.343 -2.391 0.000) 4.110 2.931 ( 0.728 1.236 0.000) 1.435 2.958 ( 2.884 2.373 0.000) 3.734 2.997 ( 2.559 -2.191 0.000) 3.369 3.085 ( 6.635 -7.631 0.000) 10.112 3.099 ( 1.243 2.048 0.000) 2.396 3.164 ( 2.132 -1.636 0.000) 2.687 3.349 ( -1.183 -1.699 0.000) 2.070 3.402 ( -0.255 -2.524 0.000) 2.537 3.557 ( 6.489 6.896 0.000) 9.469 3.567 ( -3.948 4.384 0.000) 5.899 3.602 ( 4.903 0.156 0.000) 4.905 3.711 ( 0.432 7.718 0.000) 7.730 3.834 ( 0.943 -6.377 0.000) 6.446 3.975 ( -5.917 5.998 0.000) 8.425 4.016 ( 6.794 -8.047 0.000) 10.532 4.079 ( 1.390 1.376 0.000) 1.956 4.199 ( -0.803 3.227 0.000) 3.325 4.247 ( 3.657 0.176 0.000) 3.661 4.295 ( -1.563 -1.514 0.000) 2.176 4.320 ( -0.549 0.308 0.000) 0.630 4.815 ( -4.065 2.614 0.000) 4.833 4.903 ( -6.932 0.338 0.000) 6.941 5.777 ( -0.162 0.098 0.000) 0.189 5.781 ( -0.208 -0.095 0.000) 0.229 6.464 ( -7.401 2.732 0.000) 7.889 6.702 ( -15.252 -6.023 0.000) 16.398 7.533 ( 0.275 0.009 0.000) 0.275 7.533 ( 0.272 -0.011 0.000) 0.272 8.015 ( 8.295 7.785 0.000) 11.376 8.317 ( 7.849 -9.712 0.000) 12.487 15.708 ( -11.894 21.801 0.000) 24.835 16.272 ( -9.237 -12.217 0.000) 15.315 16.665 ( 2.676 1.960 0.000) 3.317 16.749 ( 4.783 -2.552 0.000) 5.421 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 16.490 2.459 0.000) 16.672 0.777 ( 15.251 6.905 0.000) 16.741 1.061 ( 6.066 -10.583 0.000) 12.198 1.151 ( 8.127 -12.327 0.000) 14.765 1.226 ( 15.424 10.864 0.000) 18.866 1.461 ( 0.947 7.009 0.000) 7.073 1.529 ( -6.332 1.613 0.000) 6.534 1.539 ( -3.698 0.604 0.000) 3.747 1.545 ( 0.402 6.806 0.000) 6.818 1.562 ( -5.088 -2.983 0.000) 5.898 1.596 ( -1.723 -1.914 0.000) 2.575 1.648 ( -3.052 -0.517 0.000) 3.095 1.748 ( -1.723 -0.520 0.000) 1.800 1.779 ( 2.998 -10.910 0.000) 11.315 1.881 ( 2.941 3.051 0.000) 4.238 1.886 ( 5.331 1.449 0.000) 5.524 2.049 ( 0.549 0.127 0.000) 0.563 2.118 ( -0.632 1.470 0.000) 1.600 2.462 ( -4.388 0.127 0.000) 4.390 2.570 ( -2.277 -3.149 0.000) 3.886 2.589 ( -4.846 -0.060 0.000) 4.847 2.652 ( -7.231 -3.059 0.000) 7.851 2.693 ( 2.048 -1.757 0.000) 2.698 2.708 ( 2.258 -0.723 0.000) 2.371 2.806 ( 5.663 3.417 0.000) 6.614 2.930 ( 3.031 -2.169 0.000) 3.727 2.955 ( 1.625 2.263 0.000) 2.786 3.010 ( 2.608 2.042 0.000) 3.312 3.035 ( 0.853 -0.525 0.000) 1.001 3.127 ( 1.662 1.261 0.000) 2.086 3.145 ( 0.634 -5.997 0.000) 6.030 3.197 ( 1.002 -1.282 0.000) 1.627 3.301 ( -2.976 -0.197 0.000) 2.983 3.374 ( -2.861 -3.318 0.000) 4.381 3.545 ( 0.785 6.610 0.000) 6.657 3.701 ( 7.340 3.231 0.000) 8.020 3.718 ( 5.384 -1.010 0.000) 5.478 3.738 ( 0.754 9.055 0.000) 9.086 3.858 ( 1.329 -3.963 0.000) 4.180 3.879 ( -0.288 7.231 0.000) 7.237 4.063 ( -2.765 -3.864 0.000) 4.752 4.158 ( 6.331 -5.957 0.000) 8.693 4.179 ( -1.052 2.246 0.000) 2.480 4.252 ( -2.713 -1.207 0.000) 2.969 4.312 ( 1.464 1.042 0.000) 1.797 4.363 ( 5.251 -2.642 0.000) 5.878 4.654 ( -10.641 4.897 0.000) 11.714 4.795 ( -4.629 -2.587 0.000) 5.303 5.773 ( -0.186 0.070 0.000) 0.199 5.776 ( -0.272 -0.065 0.000) 0.280 6.329 ( -6.228 -0.448 0.000) 6.244 6.415 ( -11.930 -2.856 0.000) 12.267 7.539 ( 0.344 0.007 0.000) 0.344 7.540 ( 0.336 -0.009 0.000) 0.336 8.186 ( 7.846 4.630 0.000) 9.110 8.396 ( 1.161 -5.081 0.000) 5.212 15.650 ( 2.789 11.237 0.000) 11.578 16.080 ( -9.445 -9.570 0.000) 13.446 16.683 ( -0.004 3.316 0.000) 3.316 16.772 ( -1.282 -1.060 0.000) 1.664 ======================= Grid point 10 (8/60) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 13.923 4.092 0.000) 14.512 1.080 ( 14.562 0.423 0.000) 14.568 1.204 ( 8.001 -6.097 0.000) 10.060 1.284 ( -1.382 -4.005 0.000) 4.237 1.331 ( -7.982 0.684 0.000) 8.012 1.374 ( -8.769 -1.369 0.000) 8.876 1.379 ( -1.289 -1.942 0.000) 2.331 1.479 ( 3.081 4.687 0.000) 5.609 1.496 ( -6.370 -4.452 0.000) 7.771 1.533 ( -1.879 0.942 0.000) 2.102 1.648 ( 2.755 5.303 0.000) 5.977 1.656 ( 8.831 2.934 0.000) 9.306 1.705 ( -2.633 2.565 0.000) 3.676 1.795 ( -3.115 -3.096 0.000) 4.392 1.936 ( 2.492 0.200 0.000) 2.500 1.961 ( 0.948 -0.193 0.000) 0.967 2.064 ( 1.712 1.846 0.000) 2.518 2.100 ( -1.170 3.216 0.000) 3.422 2.424 ( 0.965 -3.034 0.000) 3.183 2.490 ( -4.792 -4.714 0.000) 6.721 2.524 ( -1.362 -1.194 0.000) 1.811 2.544 ( -3.362 -2.122 0.000) 3.976 2.735 ( 1.623 -0.255 0.000) 1.643 2.743 ( 0.825 -0.476 0.000) 0.952 2.914 ( 4.343 2.246 0.000) 4.889 2.960 ( -0.300 0.494 0.000) 0.578 2.992 ( 1.992 2.587 0.000) 3.265 3.027 ( -1.369 1.915 0.000) 2.354 3.072 ( 3.539 -0.124 0.000) 3.541 3.135 ( -1.963 -2.872 0.000) 3.479 3.167 ( 2.094 -1.076 0.000) 2.354 3.198 ( -0.864 -1.601 0.000) 1.820 3.264 ( 0.181 -1.676 0.000) 1.686 3.308 ( -3.373 -3.153 0.000) 4.618 3.576 ( 2.682 8.973 0.000) 9.365 3.658 ( -5.205 10.600 0.000) 11.809 3.824 ( 4.563 1.055 0.000) 4.684 3.839 ( 5.951 -4.098 0.000) 7.226 3.872 ( -0.428 -1.097 0.000) 1.178 3.949 ( -3.416 -4.036 0.000) 5.287 4.044 ( 8.702 5.544 0.000) 10.318 4.168 ( 0.260 0.716 0.000) 0.762 4.197 ( -2.481 -0.567 0.000) 2.545 4.217 ( -3.170 -0.525 0.000) 3.213 4.328 ( 1.040 0.508 0.000) 1.158 4.386 ( -5.365 -0.221 0.000) 5.369 4.559 ( 5.315 -2.381 0.000) 5.824 4.691 ( -6.224 -5.465 0.000) 8.283 5.771 ( -0.047 0.027 0.000) 0.054 5.772 ( -0.156 -0.022 0.000) 0.157 6.236 ( -2.310 0.181 0.000) 2.317 6.256 ( -4.320 0.050 0.000) 4.320 7.545 ( 0.157 0.001 0.000) 0.157 7.545 ( 0.144 -0.005 0.000) 0.144 8.313 ( 4.938 1.103 0.000) 5.059 8.383 ( -2.186 -1.974 0.000) 2.945 15.753 ( 6.800 3.505 0.000) 7.651 15.904 ( -8.293 -3.367 0.000) 8.950 16.691 ( 1.134 1.531 0.000) 1.905 16.729 ( -2.468 -0.219 0.000) 2.478 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 -17.827 0.000) 17.827 0.650 ( 0.000 17.827 0.000) 17.827 0.709 ( 0.000 -17.417 0.000) 17.417 0.709 ( 0.000 17.417 0.000) 17.417 1.123 ( 0.000 -26.105 0.000) 26.105 1.123 ( 0.000 26.105 0.000) 26.105 1.553 ( 0.000 -5.171 0.000) 5.171 1.553 ( 0.000 5.171 0.000) 5.171 1.631 ( 0.000 -5.716 0.000) 5.716 1.631 ( 0.000 5.716 0.000) 5.716 1.693 ( 0.000 -3.244 0.000) 3.244 1.693 ( 0.000 3.244 0.000) 3.244 1.744 ( 0.000 -2.765 0.000) 2.765 1.744 ( 0.000 2.765 0.000) 2.765 1.840 ( 0.000 -1.254 0.000) 1.254 1.840 ( 0.000 1.254 0.000) 1.254 2.036 ( 0.000 -1.627 0.000) 1.627 2.036 ( 0.000 1.627 0.000) 1.627 2.568 ( 0.000 -2.162 0.000) 2.162 2.568 ( 0.000 2.162 0.000) 2.162 2.680 ( 0.000 -2.646 0.000) 2.646 2.680 ( 0.000 2.646 0.000) 2.646 2.806 ( 0.000 -0.322 0.000) 0.322 2.806 ( 0.000 0.322 0.000) 0.322 2.831 ( 0.000 -5.176 0.000) 5.176 2.831 ( 0.000 5.176 0.000) 5.176 2.916 ( 0.000 -1.682 0.000) 1.682 2.916 ( 0.000 1.682 0.000) 1.682 2.926 ( 0.000 -0.396 0.000) 0.396 2.926 ( 0.000 0.396 0.000) 0.396 3.103 ( 0.000 -0.934 0.000) 0.934 3.103 ( 0.000 0.934 0.000) 0.934 3.352 ( 0.000 -1.528 0.000) 1.528 3.352 ( 0.000 1.528 0.000) 1.528 3.599 ( 0.000 -2.581 0.000) 2.581 3.599 ( 0.000 2.581 0.000) 2.581 3.666 ( 0.000 -9.968 0.000) 9.968 3.666 ( 0.000 9.968 0.000) 9.968 3.828 ( 0.000 -5.786 0.000) 5.786 3.828 ( 0.000 5.786 0.000) 5.786 4.094 ( 0.000 -1.184 0.000) 1.184 4.094 ( 0.000 1.184 0.000) 1.184 4.269 ( 0.000 -3.047 0.000) 3.047 4.269 ( 0.000 3.047 0.000) 3.047 4.270 ( 0.000 -5.504 0.000) 5.504 4.270 ( 0.000 5.504 0.000) 5.504 4.907 ( 0.000 -4.938 0.000) 4.938 4.907 ( 0.000 4.938 0.000) 4.938 5.781 ( 0.000 -0.151 0.000) 0.151 5.781 ( 0.000 0.151 0.000) 0.151 6.737 ( 0.000 -9.469 0.000) 9.469 6.737 ( 0.000 9.469 0.000) 9.469 7.530 ( 0.000 -0.015 0.000) 0.015 7.530 ( 0.000 0.015 0.000) 0.015 8.043 ( 0.000 -4.678 0.000) 4.678 8.043 ( 0.000 4.678 0.000) 4.678 16.217 ( 0.000 -2.821 0.000) 2.821 16.217 ( 0.000 2.821 0.000) 2.821 16.601 ( 0.000 -2.370 0.000) 2.370 16.601 ( 0.000 2.370 0.000) 2.370 ======================= Grid point 16 (10/60) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 3.514 -16.029 0.000) 16.410 0.726 ( 3.514 16.029 0.000) 16.410 0.737 ( 8.155 -15.305 0.000) 17.342 0.737 ( 8.155 15.305 0.000) 17.342 1.246 ( 10.225 -20.707 0.000) 23.094 1.246 ( 10.225 20.707 0.000) 23.094 1.562 ( 0.838 -4.758 0.000) 4.831 1.562 ( 0.838 4.758 0.000) 4.831 1.627 ( -0.907 -3.926 0.000) 4.030 1.627 ( -0.907 3.926 0.000) 4.030 1.658 ( -3.495 -2.639 0.000) 4.380 1.658 ( -3.495 2.639 0.000) 4.380 1.723 ( -1.660 -3.505 0.000) 3.878 1.723 ( -1.660 3.505 0.000) 3.878 1.854 ( 1.701 -1.781 0.000) 2.463 1.854 ( 1.701 1.781 0.000) 2.463 2.058 ( 1.698 -3.481 0.000) 3.873 2.058 ( 1.698 3.481 0.000) 3.873 2.578 ( -1.354 -1.095 0.000) 1.741 2.578 ( -1.354 1.095 0.000) 1.741 2.647 ( -0.337 -1.958 0.000) 1.987 2.647 ( -0.337 1.958 0.000) 1.987 2.739 ( -6.908 -3.419 0.000) 7.708 2.739 ( -6.908 3.419 0.000) 7.708 2.802 ( 1.723 -4.198 0.000) 4.537 2.802 ( 1.723 4.198 0.000) 4.537 2.960 ( 2.129 -1.925 0.000) 2.870 2.960 ( 2.129 1.925 0.000) 2.870 3.000 ( 4.722 -2.905 0.000) 5.544 3.000 ( 4.722 2.905 0.000) 5.544 3.133 ( 2.202 -1.789 0.000) 2.837 3.133 ( 2.202 1.789 0.000) 2.837 3.356 ( -0.306 -2.086 0.000) 2.108 3.356 ( -0.306 2.086 0.000) 2.108 3.600 ( 0.984 -0.614 0.000) 1.159 3.600 ( 0.984 0.614 0.000) 1.159 3.698 ( 3.068 -8.315 0.000) 8.863 3.698 ( 3.068 8.315 0.000) 8.863 3.860 ( 3.053 -8.463 0.000) 8.997 3.860 ( 3.053 8.463 0.000) 8.997 4.072 ( -2.153 -3.340 0.000) 3.974 4.072 ( -2.153 3.340 0.000) 3.974 4.256 ( -1.291 -2.840 0.000) 3.120 4.256 ( -1.291 2.840 0.000) 3.120 4.284 ( 1.665 -3.359 0.000) 3.748 4.284 ( 1.665 3.359 0.000) 3.748 4.866 ( -4.442 -3.217 0.000) 5.485 4.866 ( -4.442 3.217 0.000) 5.485 5.779 ( -0.184 -0.137 0.000) 0.230 5.779 ( -0.184 0.137 0.000) 0.230 6.570 ( -12.564 -7.838 0.000) 14.808 6.570 ( -12.564 7.838 0.000) 14.808 7.533 ( 0.274 -0.014 0.000) 0.274 7.533 ( 0.274 0.014 0.000) 0.274 8.159 ( 8.251 -8.304 0.000) 11.706 8.159 ( 8.251 8.304 0.000) 11.706 16.030 ( -11.404 -15.032 0.000) 18.869 16.030 ( -11.404 15.032 0.000) 18.869 16.705 ( 4.759 -2.416 0.000) 5.337 16.705 ( 4.759 2.416 0.000) 5.337 ======================= Grid point 18 (11/60) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 10.819 -9.052 0.000) 14.107 0.875 ( 10.819 9.052 0.000) 14.107 0.940 ( 11.612 -10.951 0.000) 15.961 0.940 ( 11.612 10.951 0.000) 15.961 1.435 ( 5.565 -10.118 0.000) 11.548 1.435 ( 5.565 10.118 0.000) 11.548 1.552 ( -4.327 -1.705 0.000) 4.651 1.552 ( -4.327 1.705 0.000) 4.651 1.563 ( -5.761 -2.031 0.000) 6.108 1.563 ( -5.761 2.031 0.000) 6.108 1.609 ( 3.238 -7.058 0.000) 7.765 1.609 ( 3.238 7.058 0.000) 7.765 1.706 ( 0.194 -4.216 0.000) 4.221 1.706 ( 0.194 4.216 0.000) 4.221 1.908 ( 3.297 -0.688 0.000) 3.368 1.908 ( 3.297 0.688 0.000) 3.368 2.086 ( 1.060 -3.662 0.000) 3.813 2.086 ( 1.060 3.662 0.000) 3.813 2.500 ( -4.883 -3.804 0.000) 6.190 2.500 ( -4.883 3.804 0.000) 6.190 2.603 ( -6.120 -1.872 0.000) 6.400 2.603 ( -6.120 1.872 0.000) 6.400 2.690 ( 2.879 -0.997 0.000) 3.047 2.690 ( 2.879 0.997 0.000) 3.047 2.874 ( 4.760 -3.778 0.000) 6.077 2.874 ( 4.760 3.778 0.000) 6.077 3.002 ( 2.067 -2.698 0.000) 3.399 3.002 ( 2.067 2.698 0.000) 3.399 3.060 ( 1.679 -3.586 0.000) 3.959 3.060 ( 1.679 3.586 0.000) 3.959 3.164 ( 0.704 -2.305 0.000) 2.411 3.164 ( 0.704 2.305 0.000) 2.411 3.322 ( -2.823 -2.304 0.000) 3.644 3.322 ( -2.823 2.304 0.000) 3.644 3.651 ( 3.617 -4.996 0.000) 6.168 3.651 ( 3.617 4.996 0.000) 6.168 3.776 ( 4.340 -4.796 0.000) 6.468 3.776 ( 4.340 4.796 0.000) 6.468 3.912 ( -0.437 -8.542 0.000) 8.553 3.912 ( -0.437 8.542 0.000) 8.553 4.048 ( 2.456 -6.850 0.000) 7.277 4.048 ( 2.456 6.850 0.000) 7.277 4.221 ( -2.101 -2.176 0.000) 3.025 4.221 ( -2.101 2.176 0.000) 3.025 4.329 ( 2.404 -1.373 0.000) 2.769 4.329 ( 2.404 1.373 0.000) 2.769 4.734 ( -8.243 -4.003 0.000) 9.164 4.734 ( -8.243 4.003 0.000) 9.164 5.775 ( -0.228 -0.095 0.000) 0.248 5.775 ( -0.228 0.095 0.000) 0.248 6.354 ( -8.276 -3.133 0.000) 8.849 6.354 ( -8.276 3.133 0.000) 8.849 7.539 ( 0.340 -0.011 0.000) 0.340 7.539 ( 0.340 0.011 0.000) 0.340 8.289 ( 4.495 -6.362 0.000) 7.790 8.289 ( 4.495 6.362 0.000) 7.790 15.874 ( -4.409 -12.765 0.000) 13.505 15.874 ( -4.409 12.765 0.000) 13.505 16.739 ( -0.568 -2.621 0.000) 2.682 16.739 ( -0.568 2.621 0.000) 2.682 ======================= Grid point 20 (12/60) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 12.318 -3.615 0.000) 12.837 1.114 ( 12.318 3.615 0.000) 12.837 1.169 ( 10.601 -6.811 0.000) 12.600 1.169 ( 10.601 6.811 0.000) 12.600 1.347 ( -9.868 -1.289 0.000) 9.952 1.347 ( -9.868 1.289 0.000) 9.952 1.414 ( -8.505 -4.054 0.000) 9.422 1.414 ( -8.505 4.054 0.000) 9.422 1.537 ( 0.469 -1.404 0.000) 1.480 1.537 ( 0.469 1.404 0.000) 1.480 1.716 ( 0.400 -1.708 0.000) 1.754 1.716 ( 0.400 1.708 0.000) 1.754 1.723 ( 5.042 -4.412 0.000) 6.700 1.723 ( 5.042 4.412 0.000) 6.700 1.949 ( 0.316 -0.958 0.000) 1.009 1.949 ( 0.316 0.958 0.000) 1.009 2.113 ( 1.691 -2.247 0.000) 2.812 2.113 ( 1.691 2.247 0.000) 2.812 2.412 ( -3.231 -2.675 0.000) 4.194 2.412 ( -3.231 2.675 0.000) 4.194 2.515 ( -2.407 -0.580 0.000) 2.476 2.515 ( -2.407 0.580 0.000) 2.476 2.735 ( 1.294 -0.358 0.000) 1.343 2.735 ( 1.294 0.358 0.000) 1.343 2.952 ( 2.285 -1.471 0.000) 2.718 2.952 ( 2.285 1.471 0.000) 2.718 3.036 ( 1.056 -1.524 0.000) 1.854 3.036 ( 1.056 1.524 0.000) 1.854 3.089 ( 1.312 -1.912 0.000) 2.319 3.089 ( 1.312 1.912 0.000) 2.319 3.166 ( -0.162 -1.392 0.000) 1.402 3.166 ( -0.162 1.392 0.000) 1.402 3.265 ( -2.209 -1.466 0.000) 2.651 3.265 ( -2.209 1.466 0.000) 2.651 3.727 ( 4.006 -7.175 0.000) 8.217 3.727 ( 4.006 7.175 0.000) 8.217 3.837 ( -4.911 -8.032 0.000) 9.415 3.837 ( -4.911 8.032 0.000) 9.415 3.848 ( 2.274 -1.498 0.000) 2.723 3.848 ( 2.274 1.498 0.000) 2.723 4.161 ( 5.829 -5.919 0.000) 8.307 4.161 ( 5.829 5.919 0.000) 8.307 4.183 ( -1.301 -0.891 0.000) 1.577 4.183 ( -1.301 0.891 0.000) 1.577 4.356 ( -0.066 -2.427 0.000) 2.428 4.356 ( -0.066 2.427 0.000) 2.428 4.583 ( -5.388 -5.187 0.000) 7.479 4.583 ( -5.388 5.187 0.000) 7.479 5.771 ( -0.101 -0.034 0.000) 0.107 5.771 ( -0.101 0.034 0.000) 0.107 6.247 ( -2.634 -0.817 0.000) 2.758 6.247 ( -2.634 0.817 0.000) 2.758 7.545 ( 0.151 -0.004 0.000) 0.151 7.545 ( 0.151 0.004 0.000) 0.151 8.343 ( 1.242 -2.218 0.000) 2.542 8.343 ( 1.242 2.218 0.000) 2.542 15.829 ( -0.783 -4.644 0.000) 4.709 15.829 ( -0.783 4.644 0.000) 4.709 16.717 ( -0.921 -1.166 0.000) 1.486 16.717 ( -0.921 1.166 0.000) 1.486 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.000 0.000 17.917) 17.917 0.368 ( 0.000 0.000 17.910) 17.910 0.660 ( 0.000 0.000 31.260) 31.260 1.249 ( 0.000 0.000 3.794) 3.794 1.264 ( 0.000 0.000 3.866) 3.866 1.287 ( 0.000 0.000 1.623) 1.623 1.305 ( 0.000 0.000 2.560) 2.560 1.639 ( 0.000 0.000 -0.139) 0.139 1.651 ( 0.000 0.000 2.088) 2.088 1.680 ( 0.000 0.000 0.031) 0.031 1.694 ( 0.000 0.000 -1.559) 1.559 1.719 ( 0.000 0.000 -0.387) 0.387 1.730 ( 0.000 0.000 2.809) 2.809 1.750 ( 0.000 0.000 1.397) 1.397 1.867 ( 0.000 0.000 5.463) 5.463 1.891 ( 0.000 0.000 3.320) 3.320 2.083 ( 0.000 0.000 -1.661) 1.661 2.117 ( 0.000 0.000 3.159) 3.159 2.507 ( 0.000 0.000 -0.093) 0.093 2.605 ( 0.000 0.000 -1.432) 1.432 2.612 ( 0.000 0.000 -5.750) 5.750 2.616 ( 0.000 0.000 -0.085) 0.085 2.644 ( 0.000 0.000 -8.810) 8.810 2.667 ( 0.000 0.000 -8.734) 8.734 2.714 ( 0.000 0.000 -4.047) 4.047 2.941 ( 0.000 0.000 9.031) 9.031 2.950 ( 0.000 0.000 0.783) 0.783 2.959 ( 0.000 0.000 1.658) 1.658 2.977 ( 0.000 0.000 3.746) 3.746 3.127 ( 0.000 0.000 8.013) 8.013 3.196 ( 0.000 0.000 8.610) 8.610 3.259 ( 0.000 0.000 -1.109) 1.109 3.378 ( 0.000 0.000 -2.524) 2.524 3.437 ( 0.000 0.000 0.182) 0.182 3.481 ( 0.000 0.000 7.039) 7.039 3.519 ( 0.000 0.000 -0.008) 0.008 3.549 ( 0.000 0.000 -7.043) 7.043 3.637 ( 0.000 0.000 0.035) 0.035 3.867 ( 0.000 0.000 -7.806) 7.806 3.912 ( 0.000 0.000 -5.252) 5.252 4.077 ( 0.000 0.000 10.998) 10.998 4.107 ( 0.000 0.000 3.580) 3.580 4.178 ( 0.000 0.000 -2.712) 2.712 4.208 ( 0.000 0.000 1.743) 1.743 4.225 ( 0.000 0.000 -1.921) 1.921 4.405 ( 0.000 0.000 3.430) 3.430 4.852 ( 0.000 0.000 2.680) 2.680 4.890 ( 0.000 0.000 -1.212) 1.212 5.875 ( 0.000 0.000 8.393) 8.393 5.878 ( 0.000 0.000 9.775) 9.775 6.525 ( 0.000 0.000 0.608) 0.608 6.901 ( 0.000 0.000 -4.619) 4.619 7.649 ( 0.000 0.000 10.147) 10.147 7.779 ( 0.000 0.000 0.231) 0.231 7.914 ( 0.000 0.000 -0.478) 0.478 8.411 ( 0.000 0.000 0.678) 0.678 15.349 ( 0.000 0.000 -0.342) 0.342 16.094 ( 0.000 0.000 -6.163) 6.163 16.535 ( 0.000 0.000 0.142) 0.142 16.632 ( 0.000 0.000 -1.322) 1.322 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 12.273 0.000 12.334) 17.400 0.538 ( 14.102 0.000 12.051) 18.550 0.867 ( 17.774 0.000 22.540) 28.705 1.246 ( -0.092 0.000 3.551) 3.552 1.302 ( 3.756 0.000 3.558) 5.174 1.309 ( 2.182 0.000 1.851) 2.861 1.328 ( 2.394 0.000 2.502) 3.463 1.604 ( -2.701 0.000 -0.078) 2.702 1.641 ( -0.896 0.000 1.346) 1.617 1.666 ( -3.967 0.000 0.975) 4.085 1.709 ( -1.317 0.000 0.622) 1.456 1.716 ( -0.216 0.000 0.871) 0.898 1.749 ( 1.232 0.000 -0.536) 1.344 1.757 ( 3.635 0.000 0.225) 3.642 1.859 ( -0.452 0.000 5.574) 5.592 1.912 ( 1.868 0.000 3.037) 3.566 2.080 ( -0.514 0.000 -1.287) 1.386 2.101 ( -1.575 0.000 2.753) 3.172 2.531 ( 0.904 0.000 -2.018) 2.211 2.543 ( -4.686 0.000 -2.425) 5.276 2.626 ( 2.076 0.000 -4.178) 4.665 2.648 ( 3.920 0.000 -3.176) 5.045 2.671 ( 1.780 0.000 -1.479) 2.314 2.734 ( 2.452 0.000 -4.963) 5.536 2.744 ( 1.629 0.000 -6.518) 6.719 2.877 ( -3.211 0.000 3.018) 4.407 2.921 ( -4.977 0.000 3.344) 5.996 2.947 ( -0.574 0.000 0.381) 0.689 3.010 ( 4.598 0.000 -2.698) 5.331 3.143 ( -0.257 0.000 6.797) 6.802 3.178 ( 0.072 0.000 7.631) 7.631 3.256 ( -0.435 0.000 -0.232) 0.493 3.367 ( -1.405 0.000 -2.250) 2.653 3.420 ( -2.172 0.000 -0.589) 2.251 3.508 ( 2.418 0.000 1.523) 2.857 3.558 ( 5.722 0.000 4.524) 7.295 3.610 ( 4.442 0.000 -2.895) 5.302 3.636 ( 0.385 0.000 1.918) 1.956 3.891 ( -2.009 0.000 0.811) 2.166 3.909 ( 3.302 0.000 -8.517) 9.135 4.006 ( -5.747 0.000 5.342) 7.846 4.162 ( 3.296 0.000 1.174) 3.498 4.200 ( 2.477 0.000 -3.222) 4.064 4.210 ( 0.450 0.000 0.762) 0.885 4.221 ( -0.812 0.000 -1.400) 1.618 4.422 ( 2.792 0.000 6.776) 7.329 4.780 ( -6.730 0.000 0.682) 6.764 4.890 ( -0.163 0.000 2.500) 2.506 5.869 ( -0.565 0.000 8.144) 8.164 5.884 ( -0.101 0.000 9.930) 9.931 6.449 ( -5.945 0.000 -0.443) 5.961 6.724 ( -14.754 0.000 -2.862) 15.029 7.635 ( -0.438 0.000 8.940) 8.951 7.762 ( -7.496 0.000 12.141) 14.269 7.921 ( 10.774 0.000 -0.141) 10.775 8.416 ( 0.628 0.000 -1.916) 2.016 15.398 ( 4.679 0.000 -0.541) 4.710 16.224 ( -0.885 0.000 -14.709) 14.735 16.619 ( 7.502 0.000 -5.294) 9.182 16.629 ( -0.177 0.000 -1.250) 1.263 ======================= Grid point 37 (15/60) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 14.458 0.000 6.826) 15.988 0.839 ( 15.339 0.000 7.207) 16.948 1.230 ( 15.958 0.000 12.019) 19.978 1.257 ( 1.352 0.000 2.813) 3.121 1.378 ( 4.316 0.000 3.342) 5.458 1.388 ( 3.514 0.000 1.658) 3.886 1.402 ( 5.921 0.000 2.621) 6.475 1.543 ( -8.003 0.000 2.693) 8.444 1.544 ( -2.796 0.000 0.928) 2.946 1.612 ( -2.301 0.000 1.019) 2.516 1.627 ( -6.255 0.000 2.270) 6.654 1.671 ( -2.461 0.000 0.425) 2.497 1.766 ( -2.080 0.000 1.162) 2.383 1.843 ( 4.219 0.000 0.201) 4.224 1.893 ( 4.192 0.000 2.711) 4.992 1.949 ( 1.303 0.000 3.031) 3.299 2.056 ( -1.617 0.000 -0.786) 1.798 2.069 ( -1.331 0.000 1.608) 2.087 2.472 ( -1.974 0.000 0.418) 2.018 2.537 ( -0.357 0.000 -3.344) 3.363 2.665 ( 0.154 0.000 1.890) 1.896 2.706 ( -1.641 0.000 2.292) 2.819 2.709 ( 1.049 0.000 -0.680) 1.250 2.723 ( -3.533 0.000 0.339) 3.549 2.742 ( 4.688 0.000 -3.977) 6.147 2.850 ( -0.496 0.000 -3.200) 3.238 2.895 ( 3.731 0.000 -5.444) 6.600 2.941 ( -0.029 0.000 -0.560) 0.560 3.087 ( 0.431 0.000 -1.593) 1.650 3.148 ( 3.880 0.000 2.532) 4.633 3.200 ( 1.408 0.000 4.001) 4.241 3.236 ( -1.811 0.000 1.236) 2.193 3.331 ( -2.107 0.000 -0.211) 2.118 3.378 ( -1.265 0.000 1.204) 1.746 3.564 ( 0.697 0.000 1.242) 1.425 3.572 ( -2.745 0.000 -0.156) 2.749 3.727 ( 6.533 0.000 3.569) 7.444 3.732 ( 8.694 0.000 -1.855) 8.889 3.841 ( -1.617 0.000 4.386) 4.675 3.935 ( -1.464 0.000 0.832) 1.684 3.958 ( 1.066 0.000 -8.342) 8.410 4.175 ( -0.887 0.000 -3.342) 3.458 4.177 ( -3.358 0.000 -0.765) 3.444 4.231 ( 0.977 0.000 -1.762) 2.015 4.271 ( 3.419 0.000 -0.960) 3.552 4.530 ( 7.875 0.000 9.145) 12.068 4.597 ( -11.237 0.000 0.678) 11.258 4.886 ( -0.524 0.000 6.533) 6.554 5.856 ( -0.725 0.000 7.524) 7.559 5.871 ( -0.972 0.000 9.370) 9.420 6.326 ( -6.055 0.000 -1.249) 6.182 6.429 ( -13.196 0.000 -0.998) 13.234 7.633 ( 0.143 0.000 8.526) 8.527 7.674 ( -2.329 0.000 10.990) 11.235 8.128 ( 9.406 0.000 -1.259) 9.490 8.420 ( -0.621 0.000 -2.272) 2.355 15.524 ( 7.761 0.000 -1.126) 7.842 16.093 ( -9.560 0.000 -7.531) 12.170 16.631 ( 0.594 0.000 -1.257) 1.391 16.708 ( 1.246 0.000 -5.371) 5.513 ======================= Grid point 38 (16/60) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 13.549 0.000 3.408) 13.971 1.127 ( 13.474 0.000 4.395) 14.173 1.278 ( -2.716 0.000 0.916) 2.866 1.350 ( -7.012 0.000 2.619) 7.485 1.378 ( -4.972 0.000 4.735) 6.865 1.430 ( -3.710 0.000 3.547) 5.133 1.435 ( 2.916 0.000 2.261) 3.690 1.489 ( 4.130 0.000 2.309) 4.732 1.501 ( 1.471 0.000 0.425) 1.532 1.558 ( -2.383 0.000 2.631) 3.550 1.621 ( -1.053 0.000 1.647) 1.955 1.663 ( 4.561 0.000 2.620) 5.260 1.704 ( 0.771 0.000 5.314) 5.370 1.851 ( -5.219 0.000 3.100) 6.070 1.964 ( 1.873 0.000 1.192) 2.220 1.964 ( 1.134 0.000 1.500) 1.880 2.046 ( 0.553 0.000 -0.561) 0.788 2.054 ( -0.247 0.000 0.017) 0.248 2.471 ( 1.745 0.000 1.213) 2.125 2.516 ( -1.871 0.000 -1.132) 2.187 2.615 ( -1.930 0.000 5.866) 6.176 2.631 ( -3.319 0.000 4.702) 5.756 2.730 ( 1.524 0.000 -0.782) 1.713 2.740 ( 0.555 0.000 -0.936) 1.088 2.818 ( 2.728 0.000 -6.751) 7.281 2.850 ( -0.546 0.000 -6.774) 6.796 2.952 ( 1.113 0.000 -1.532) 1.893 2.961 ( 1.389 0.000 -2.642) 2.985 3.092 ( 2.437 0.000 1.000) 2.634 3.174 ( -4.365 0.000 1.314) 4.559 3.221 ( 0.972 0.000 1.435) 1.733 3.235 ( 1.368 0.000 2.184) 2.577 3.313 ( 2.576 0.000 -0.881) 2.722 3.374 ( -0.662 0.000 3.271) 3.337 3.509 ( -2.228 0.000 0.659) 2.323 3.528 ( -2.921 0.000 2.885) 4.106 3.829 ( 3.144 0.000 -0.315) 3.160 3.845 ( 0.938 0.000 -1.083) 1.432 3.927 ( 0.597 0.000 -0.486) 0.770 3.950 ( 12.031 0.000 -2.188) 12.228 3.952 ( -1.379 0.000 -4.875) 5.066 4.111 ( -3.043 0.000 -2.949) 4.238 4.149 ( -1.058 0.000 -1.369) 1.730 4.203 ( -5.432 0.000 -1.130) 5.548 4.324 ( 2.140 0.000 -0.409) 2.179 4.391 ( -6.876 0.000 1.203) 6.981 4.705 ( 8.777 0.000 9.281) 12.774 4.843 ( -4.551 0.000 8.755) 9.867 5.846 ( -0.133 0.000 7.112) 7.114 5.852 ( -0.748 0.000 7.903) 7.938 6.232 ( -2.708 0.000 -0.546) 2.762 6.247 ( -4.787 0.000 -0.209) 4.791 7.637 ( 0.300 0.000 8.500) 8.505 7.647 ( -0.719 0.000 9.150) 9.179 8.285 ( 6.377 0.000 -1.736) 6.609 8.381 ( -3.377 0.000 -1.972) 3.910 15.696 ( 9.425 0.000 -2.205) 9.679 15.892 ( -10.281 0.000 -4.104) 11.070 16.656 ( 1.805 0.000 -1.743) 2.509 16.695 ( -1.835 0.000 -3.034) 3.545 ======================= Grid point 42 (17/60) ======================= q-point: ( 0.00 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 14.110 12.459) 18.823 0.533 ( 0.000 13.080 13.536) 18.823 0.848 ( 0.000 19.294 22.363) 29.536 1.030 ( 0.000 -14.227 6.056) 15.462 1.058 ( 0.000 -12.959 5.073) 13.917 1.447 ( 0.000 7.667 1.481) 7.809 1.478 ( 0.000 8.364 -0.037) 8.364 1.562 ( 0.000 -9.585 5.217) 10.912 1.629 ( 0.000 -2.009 0.847) 2.180 1.656 ( 0.000 0.000 -0.403) 0.403 1.695 ( 0.000 -1.593 -0.137) 1.599 1.740 ( 0.000 1.996 2.256) 3.012 1.778 ( 0.000 -0.104 1.635) 1.638 1.781 ( 0.000 5.318 -0.937) 5.400 1.808 ( 0.000 -4.093 2.538) 4.816 1.847 ( 0.000 -2.221 5.148) 5.607 2.051 ( 0.000 -2.932 -1.243) 3.184 2.096 ( 0.000 -2.943 1.410) 3.263 2.526 ( 0.000 1.844 -0.248) 1.861 2.591 ( 0.000 -1.262 -1.287) 1.803 2.618 ( 0.000 0.122 -2.538) 2.541 2.620 ( 0.000 0.873 -6.518) 6.576 2.637 ( 0.000 -0.601 -7.346) 7.370 2.663 ( 0.000 -0.556 -7.445) 7.466 2.759 ( 0.000 3.530 -5.266) 6.340 2.896 ( 0.000 -3.755 -1.057) 3.901 2.961 ( 0.000 2.115 9.848) 10.072 2.988 ( 0.000 0.807 3.135) 3.237 2.991 ( 0.000 1.382 2.024) 2.451 3.092 ( 0.000 -3.729 8.214) 9.021 3.196 ( 0.000 -0.087 8.028) 8.029 3.223 ( 0.000 -2.605 3.083) 4.037 3.344 ( 0.000 -1.831 -1.744) 2.529 3.385 ( 0.000 -2.210 -1.045) 2.445 3.483 ( 0.000 1.344 5.570) 5.729 3.541 ( 0.000 -0.851 -5.315) 5.383 3.621 ( 0.000 6.298 1.135) 6.399 3.709 ( 0.000 5.800 -0.600) 5.831 3.832 ( 0.000 -3.976 -4.171) 5.763 3.869 ( 0.000 -3.204 -3.872) 5.026 4.082 ( 0.000 -0.434 2.393) 2.432 4.096 ( 0.000 1.410 5.009) 5.203 4.174 ( 0.000 0.937 -0.977) 1.353 4.246 ( 0.000 3.111 1.287) 3.367 4.256 ( 0.000 0.488 -3.444) 3.478 4.362 ( 0.000 -3.238 1.919) 3.763 4.868 ( 0.000 1.852 2.535) 3.139 4.949 ( 0.000 1.267 -2.036) 2.398 5.879 ( 0.000 0.151 9.708) 9.709 5.880 ( 0.000 0.294 8.664) 8.669 6.570 ( 0.000 5.352 -0.346) 5.363 6.841 ( 0.000 -6.315 -3.965) 7.457 7.645 ( 0.000 -0.178 9.420) 9.422 7.713 ( 0.000 -4.890 6.951) 8.499 7.963 ( 0.000 4.973 0.546) 5.003 8.221 ( 0.000 -11.158 7.301) 13.334 15.785 ( 0.000 25.068 -23.318) 34.237 16.088 ( 0.000 -0.905 -7.972) 8.023 16.540 ( 0.000 0.990 -0.132) 0.998 16.615 ( 0.000 -1.793 -1.485) 2.328 ======================= Grid point 43 (18/60) ======================= q-point: ( 0.14 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 8.650 9.391 10.814) 16.731 0.649 ( 9.692 9.315 11.877) 17.938 1.014 ( 10.881 7.796 14.349) 19.623 1.076 ( 5.397 -7.577 6.797) 11.521 1.082 ( 4.364 -10.709 6.170) 13.107 1.451 ( 0.768 7.191 1.345) 7.356 1.499 ( 1.812 7.862 0.063) 8.068 1.588 ( 0.937 -4.491 2.699) 5.323 1.606 ( -1.245 -1.138 1.317) 2.140 1.661 ( -2.065 -0.887 0.460) 2.294 1.674 ( -1.375 -2.683 0.699) 3.095 1.717 ( -2.269 1.248 1.983) 3.262 1.769 ( 0.349 -2.041 1.347) 2.470 1.798 ( 1.180 -0.638 1.469) 1.989 1.823 ( 1.148 -0.551 1.723) 2.143 1.846 ( 0.762 -0.763 3.943) 4.088 2.039 ( -0.395 -1.814 -0.457) 1.912 2.116 ( 1.082 -1.561 0.548) 1.977 2.521 ( -2.696 -0.519 -2.978) 4.050 2.543 ( -3.102 -0.492 -3.357) 4.597 2.606 ( 2.565 -0.996 -2.750) 3.890 2.632 ( 2.856 -0.721 -1.229) 3.191 2.685 ( 2.843 1.390 -3.035) 4.384 2.741 ( 3.603 -0.066 -7.539) 8.356 2.797 ( 2.157 4.328 -4.719) 6.757 2.863 ( -5.882 0.050 6.493) 8.761 2.902 ( -2.599 -2.030 1.913) 3.813 2.978 ( -0.266 1.888 -0.224) 1.919 2.998 ( 1.689 -1.527 1.525) 2.740 3.064 ( -0.359 -5.223 5.133) 7.332 3.206 ( 0.720 1.193 5.961) 6.122 3.241 ( 0.174 -1.352 2.124) 2.524 3.332 ( -1.363 -0.810 -1.737) 2.352 3.395 ( 0.606 -2.799 -0.474) 2.903 3.527 ( 1.430 2.401 0.554) 2.849 3.590 ( 6.732 0.685 3.789) 7.756 3.663 ( 4.177 4.943 0.240) 6.476 3.707 ( 0.025 6.239 -0.541) 6.263 3.810 ( -1.042 -4.439 -2.523) 5.211 3.936 ( 4.525 -2.465 -6.439) 8.247 4.028 ( -4.625 2.286 3.347) 6.149 4.104 ( -0.015 -1.517 3.891) 4.176 4.175 ( 0.286 -0.848 -2.968) 3.100 4.222 ( -1.058 0.164 -1.908) 2.187 4.282 ( 1.575 3.033 -0.035) 3.418 4.381 ( 2.232 -3.096 4.229) 5.696 4.837 ( -4.569 3.499 2.017) 6.098 4.901 ( -2.881 0.566 1.498) 3.296 5.871 ( -0.597 0.194 8.444) 8.467 5.882 ( -0.244 -0.234 9.711) 9.717 6.466 ( -7.859 2.834 0.161) 8.356 6.673 ( -13.879 -5.358 -2.335) 15.060 7.635 ( -0.281 0.229 8.891) 8.898 7.698 ( -2.046 -4.066 10.888) 11.801 8.016 ( 7.033 7.688 0.278) 10.423 8.314 ( 5.062 -8.695 -0.024) 10.061 15.630 ( -5.189 19.102 -6.314) 20.776 16.135 ( -3.379 -8.925 -11.475) 14.925 16.629 ( 5.810 1.083 -3.994) 7.133 16.647 ( 2.406 1.000 -3.643) 4.479 ======================= Grid point 44 (19/60) ======================= q-point: ( 0.29 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 13.794 3.790 6.183) 15.585 0.884 ( 13.234 5.246 8.028) 16.343 1.111 ( 4.767 -10.239 4.585) 12.190 1.204 ( 7.452 -10.832 4.468) 13.886 1.329 ( 11.824 8.524 9.118) 17.193 1.478 ( 0.924 5.993 1.755) 6.312 1.522 ( -1.640 2.933 -0.371) 3.380 1.549 ( -2.805 0.661 1.123) 3.093 1.565 ( -4.872 1.218 1.748) 5.317 1.595 ( -3.430 0.143 2.615) 4.316 1.616 ( -1.690 -1.295 1.950) 2.887 1.668 ( -2.195 1.067 1.735) 2.995 1.774 ( -1.414 -0.271 2.113) 2.556 1.830 ( 2.578 -9.132 5.214) 10.827 1.881 ( 3.808 2.799 -0.154) 4.729 1.892 ( 3.991 0.117 1.149) 4.155 2.041 ( 0.360 0.158 -0.478) 0.619 2.118 ( -1.013 0.838 0.148) 1.323 2.457 ( -2.395 -0.987 0.217) 2.599 2.504 ( -1.573 -2.924 -3.056) 4.513 2.661 ( 0.992 -0.152 1.096) 1.486 2.692 ( 1.880 -0.851 -0.130) 2.067 2.706 ( -2.350 0.508 4.436) 5.045 2.747 ( -3.283 1.654 0.913) 3.788 2.772 ( 0.658 1.303 -2.397) 2.806 2.816 ( 1.008 -2.603 -5.362) 6.045 2.898 ( 3.563 2.094 -4.559) 6.153 2.993 ( 1.244 3.339 -0.255) 3.572 3.070 ( 1.746 -5.304 2.742) 6.221 3.082 ( 3.865 -1.762 -1.911) 4.658 3.212 ( 0.537 0.502 3.811) 3.881 3.228 ( -1.284 -1.558 0.920) 2.218 3.294 ( -2.331 0.432 -0.524) 2.428 3.386 ( -1.317 -2.101 0.916) 2.644 3.560 ( 1.205 4.025 2.229) 4.756 3.704 ( -0.741 7.084 -2.270) 7.476 3.727 ( 5.549 -1.464 2.994) 6.473 3.785 ( 4.771 0.669 1.912) 5.183 3.798 ( 3.672 2.607 -3.797) 5.891 3.940 ( -2.346 1.542 2.180) 3.554 4.007 ( 0.708 2.959 -6.574) 7.244 4.092 ( -0.753 -6.055 0.630) 6.134 4.171 ( -1.086 -1.505 -3.245) 3.739 4.212 ( 0.269 -2.063 -1.807) 2.755 4.313 ( 1.420 3.090 0.092) 3.402 4.442 ( 2.646 -5.310 4.690) 7.563 4.693 ( -7.428 6.216 4.334) 10.612 4.860 ( -2.176 -2.861 6.340) 7.288 5.858 ( -0.627 0.282 7.788) 7.818 5.871 ( -0.725 -0.107 9.315) 9.344 6.320 ( -6.365 0.107 -0.657) 6.400 6.403 ( -11.635 -2.730 -0.976) 11.991 7.635 ( 0.182 0.320 8.685) 8.693 7.664 ( -1.213 -0.961 10.502) 10.615 8.171 ( 7.388 4.494 -1.388) 8.758 8.373 ( 1.061 -4.761 -1.958) 5.256 15.624 ( 3.366 10.003 -2.387) 10.821 16.011 ( -7.467 -8.361 -6.293) 12.855 16.658 ( 0.291 2.353 -2.154) 3.203 16.708 ( 0.933 -0.161 -4.930) 5.020 ======================= Grid point 45 (20/60) ======================= q-point: ( 0.43 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 12.779 1.941 2.903) 13.248 1.147 ( 12.828 2.688 5.122) 14.072 1.224 ( 4.729 -4.936 2.182) 7.176 1.338 ( -0.158 -3.982 3.812) 5.515 1.373 ( -7.388 0.889 4.012) 8.454 1.386 ( -0.774 -2.374 0.975) 2.680 1.412 ( -7.811 -2.125 3.221) 8.712 1.483 ( -0.639 0.817 0.899) 1.373 1.526 ( -2.185 0.010 2.454) 3.285 1.554 ( -2.389 0.370 1.858) 3.049 1.668 ( 2.662 4.624 1.690) 5.596 1.693 ( 4.801 2.330 2.604) 5.938 1.744 ( 0.998 3.217 4.823) 5.883 1.837 ( -2.750 -1.758 4.339) 5.429 1.952 ( 2.922 -0.141 1.303) 3.202 1.968 ( 1.987 -0.806 0.485) 2.198 2.050 ( 0.919 1.197 -0.781) 1.699 2.084 ( -2.063 2.242 -0.877) 3.170 2.443 ( 0.916 -2.450 1.892) 3.228 2.473 ( -1.611 -3.659 -0.101) 4.000 2.609 ( -1.860 -0.253 6.663) 6.922 2.634 ( -4.114 -0.491 6.281) 7.524 2.728 ( 1.354 -0.349 -0.620) 1.529 2.733 ( 0.896 -0.675 -0.948) 1.469 2.821 ( 1.834 0.537 -7.596) 7.832 2.836 ( 0.308 -0.557 -8.414) 8.438 2.965 ( 2.819 2.200 -2.761) 4.518 3.005 ( -0.902 2.611 -1.522) 3.154 3.105 ( 3.070 0.072 2.987) 4.284 3.144 ( 0.778 -4.149 1.346) 4.431 3.198 ( -0.991 -0.614 -0.153) 1.175 3.220 ( -2.035 1.186 1.426) 2.753 3.281 ( 3.302 -1.843 1.199) 3.967 3.350 ( -2.568 -2.665 3.086) 4.819 3.577 ( 1.479 6.733 1.234) 7.003 3.639 ( -4.318 7.596 -0.828) 8.776 3.802 ( 2.609 -3.343 -1.243) 4.419 3.826 ( 1.028 -1.104 -2.074) 2.565 3.934 ( 1.451 1.067 1.121) 2.121 3.977 ( 1.384 1.585 0.841) 2.267 3.981 ( 5.289 2.953 -5.795) 8.384 4.076 ( -1.162 -2.747 -4.753) 5.611 4.146 ( -0.132 -0.145 -1.131) 1.148 4.207 ( -2.733 -0.211 -1.967) 3.374 4.335 ( 1.075 1.284 0.506) 1.749 4.390 ( -5.567 -0.376 1.221) 5.711 4.680 ( 5.294 -1.625 9.755) 11.218 4.793 ( -4.883 -5.059 8.927) 11.363 5.851 ( -0.004 0.499 7.615) 7.631 5.857 ( -0.579 0.335 8.339) 8.366 6.229 ( -2.337 -0.050 -0.623) 2.419 6.245 ( -4.224 -0.337 -0.809) 4.314 7.640 ( 0.303 0.298 8.732) 8.742 7.648 ( -0.504 0.058 9.285) 9.299 8.293 ( 4.816 0.966 -1.884) 5.261 8.362 ( -2.122 -2.005 -2.009) 3.544 15.726 ( 6.357 3.181 -2.493) 7.533 15.863 ( -7.312 -3.022 -3.787) 8.772 16.668 ( 0.975 1.213 -2.033) 2.560 16.696 ( -1.495 -0.047 -2.931) 3.291 ======================= Grid point 49 (21/60) ======================= q-point: ( 0.00 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 -6.065 9.168) 10.993 0.764 ( 0.000 6.065 9.168) 10.993 0.804 ( 0.000 -7.452 8.671) 11.433 0.804 ( 0.000 7.452 8.671) 11.433 1.249 ( 0.000 -21.838 11.768) 24.807 1.249 ( 0.000 21.838 11.768) 24.807 1.550 ( 0.000 -3.442 -0.199) 3.447 1.550 ( 0.000 3.442 -0.199) 3.447 1.636 ( 0.000 -3.755 0.464) 3.784 1.636 ( 0.000 3.755 0.464) 3.784 1.698 ( 0.000 -3.570 0.690) 3.636 1.698 ( 0.000 3.570 0.690) 3.636 1.793 ( 0.000 -3.492 4.131) 5.409 1.793 ( 0.000 3.492 4.131) 5.409 1.836 ( 0.000 -0.640 -0.295) 0.705 1.836 ( 0.000 0.640 -0.295) 0.705 2.032 ( 0.000 -2.360 -0.132) 2.364 2.032 ( 0.000 2.360 -0.132) 2.364 2.562 ( 0.000 -1.975 -0.867) 2.157 2.562 ( 0.000 1.975 -0.867) 2.157 2.623 ( 0.000 -0.491 -6.417) 6.435 2.623 ( 0.000 0.491 -6.417) 6.435 2.644 ( 0.000 -1.386 -5.759) 5.924 2.644 ( 0.000 1.386 -5.759) 5.924 2.825 ( 0.000 -3.960 -3.220) 5.104 2.825 ( 0.000 3.960 -3.220) 5.104 2.995 ( 0.000 -0.373 4.512) 4.527 2.995 ( 0.000 0.373 4.512) 4.527 3.022 ( 0.000 -3.345 7.471) 8.186 3.022 ( 0.000 3.345 7.471) 8.186 3.197 ( 0.000 -0.514 6.383) 6.403 3.197 ( 0.000 0.514 6.383) 6.403 3.345 ( 0.000 -1.718 -0.975) 1.975 3.345 ( 0.000 1.718 -0.975) 1.975 3.519 ( 0.000 -1.763 -1.168) 2.114 3.519 ( 0.000 1.763 -1.168) 2.114 3.730 ( 0.000 -5.899 0.523) 5.922 3.730 ( 0.000 5.899 0.523) 5.922 3.807 ( 0.000 -3.985 -1.980) 4.450 3.807 ( 0.000 3.985 -1.980) 4.450 4.093 ( 0.000 -1.144 -0.069) 1.147 4.093 ( 0.000 1.144 -0.069) 1.147 4.226 ( 0.000 -3.437 -1.159) 3.627 4.226 ( 0.000 3.437 -1.159) 3.627 4.304 ( 0.000 -3.279 1.123) 3.466 4.304 ( 0.000 3.279 1.123) 3.466 4.917 ( 0.000 -3.296 1.425) 3.591 4.917 ( 0.000 3.296 1.425) 3.591 5.882 ( 0.000 -0.071 9.377) 9.377 5.882 ( 0.000 0.071 9.377) 9.377 6.701 ( 0.000 -8.514 -2.457) 8.862 6.701 ( 0.000 8.514 -2.457) 8.862 7.655 ( 0.000 -1.619 8.947) 9.093 7.655 ( 0.000 1.619 8.947) 9.093 8.071 ( 0.000 -6.852 2.910) 7.444 8.071 ( 0.000 6.852 2.910) 7.444 16.037 ( 0.000 -6.147 -14.697) 15.931 16.037 ( 0.000 6.147 -14.697) 15.931 16.574 ( 0.000 -2.508 -1.304) 2.826 16.574 ( 0.000 2.508 -1.304) 2.826 ======================= Grid point 51 (22/60) ======================= q-point: ( 0.14 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 3.581 -10.810 7.528) 13.651 0.802 ( 3.581 10.810 7.528) 13.651 0.854 ( 6.082 -9.084 9.100) 14.224 0.854 ( 6.082 9.084 9.100) 14.224 1.348 ( 8.189 -17.055 9.379) 21.117 1.348 ( 8.189 17.055 9.379) 21.117 1.562 ( 1.250 -3.433 0.230) 3.661 1.562 ( 1.250 3.433 0.230) 3.661 1.630 ( -1.145 -3.290 0.396) 3.506 1.630 ( -1.145 3.290 0.396) 3.506 1.668 ( -2.770 -3.093 0.971) 4.265 1.668 ( -2.770 3.093 0.971) 4.265 1.770 ( -1.814 -3.601 4.101) 5.751 1.770 ( -1.814 3.601 4.101) 5.751 1.852 ( 1.683 -1.701 -0.113) 2.396 1.852 ( 1.683 1.701 -0.113) 2.396 2.054 ( 1.722 -3.779 -0.132) 4.155 2.054 ( 1.722 3.779 -0.132) 4.155 2.525 ( -3.766 -0.965 -4.007) 5.583 2.525 ( -3.766 0.965 -4.007) 5.583 2.613 ( 2.716 -1.175 -1.113) 3.162 2.613 ( 2.716 1.175 -1.113) 3.162 2.718 ( 3.585 -2.044 -5.522) 6.893 2.718 ( 3.585 2.044 -5.522) 6.893 2.860 ( 0.651 -2.448 -2.227) 3.373 2.860 ( 0.651 2.448 -2.227) 3.373 2.915 ( -4.506 -5.243 6.840) 9.725 2.915 ( -4.506 5.243 6.840) 9.725 3.015 ( 0.847 -1.428 1.801) 2.449 3.015 ( 0.847 1.428 1.801) 2.449 3.221 ( 0.616 -0.799 3.620) 3.758 3.221 ( 0.616 0.799 3.620) 3.758 3.349 ( -0.049 -2.161 -0.614) 2.247 3.349 ( -0.049 2.161 -0.614) 2.247 3.572 ( 4.503 -2.356 1.324) 5.252 3.572 ( 4.503 2.356 1.324) 5.252 3.737 ( 1.017 -3.570 0.141) 3.715 3.737 ( 1.017 3.570 0.141) 3.715 3.838 ( 3.026 -7.108 -2.449) 8.104 3.838 ( 3.026 7.108 -2.449) 8.104 4.076 ( -1.839 -2.758 0.727) 3.394 4.076 ( -1.839 2.758 0.727) 3.394 4.198 ( -1.940 -2.561 -2.720) 4.210 4.198 ( -1.940 2.561 -2.720) 4.210 4.330 ( 2.060 -2.687 2.166) 4.019 4.330 ( 2.060 2.687 2.166) 4.019 4.885 ( -3.314 -2.139 2.374) 4.604 4.885 ( -3.314 2.139 2.374) 4.604 5.876 ( -0.516 -0.348 9.123) 9.144 5.876 ( -0.516 0.348 9.123) 9.144 6.557 ( -11.493 -6.767 -0.965) 13.373 6.557 ( -11.493 6.767 -0.965) 13.373 7.649 ( -0.315 -1.556 9.454) 9.586 7.649 ( -0.315 1.556 9.454) 9.586 8.160 ( 6.683 -8.369 0.297) 10.714 8.160 ( 6.683 8.369 0.297) 10.714 15.931 ( -7.205 -14.039 -8.753) 18.045 15.931 ( -7.205 14.039 -8.753) 18.045 16.648 ( 4.429 -0.787 -3.945) 5.984 16.648 ( 4.429 0.787 -3.945) 5.984 ======================= Grid point 53 (23/60) ======================= q-point: ( 0.29 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 9.429 -8.260 5.680) 13.762 0.933 ( 9.429 8.260 5.680) 13.762 1.021 ( 10.076 -8.975 6.703) 15.067 1.021 ( 10.076 8.975 6.703) 15.067 1.477 ( 1.867 -6.004 2.996) 6.965 1.477 ( 1.867 6.004 2.996) 6.965 1.555 ( -5.366 -0.676 0.609) 5.443 1.555 ( -5.366 0.676 0.609) 5.443 1.583 ( -2.213 -0.546 1.946) 2.997 1.583 ( -2.213 0.546 1.946) 2.997 1.648 ( 3.921 -6.716 3.629) 8.582 1.648 ( 3.921 6.716 3.629) 8.582 1.747 ( 0.147 -3.511 4.342) 5.585 1.747 ( 0.147 3.511 4.342) 5.585 1.902 ( 3.073 -0.861 -0.678) 3.262 1.902 ( 3.073 0.861 -0.678) 3.262 2.082 ( 0.806 -3.799 -0.058) 3.884 2.082 ( 0.806 3.799 -0.058) 3.884 2.460 ( -2.637 -1.524 -1.415) 3.359 2.460 ( -2.637 1.524 -1.415) 3.359 2.670 ( 1.941 -1.181 0.084) 2.273 2.670 ( 1.941 1.181 0.084) 2.273 2.735 ( -5.600 -2.148 7.129) 9.317 2.735 ( -5.600 2.148 7.129) 9.317 2.791 ( 2.361 -1.017 -7.409) 7.842 2.791 ( 2.361 1.017 -7.409) 7.842 2.963 ( 3.632 -4.941 -2.217) 6.521 2.963 ( 3.632 4.941 -2.217) 6.521 3.049 ( 2.522 -2.404 1.193) 3.683 3.049 ( 2.522 2.404 1.193) 3.683 3.214 ( -0.697 -0.361 0.944) 1.228 3.214 ( -0.697 0.361 0.944) 1.228 3.334 ( -1.480 -3.129 1.230) 3.673 3.334 ( -1.480 3.129 1.230) 3.673 3.648 ( 2.674 -5.470 1.397) 6.247 3.648 ( 2.674 5.470 1.397) 6.247 3.774 ( 2.129 -1.237 -1.467) 2.866 3.774 ( 2.129 1.237 -1.467) 2.866 3.919 ( 4.288 -6.773 -2.629) 8.437 3.919 ( 4.288 6.773 -2.629) 8.437 4.031 ( -1.663 -2.609 1.118) 3.290 4.031 ( -1.663 2.609 1.118) 3.290 4.166 ( -1.126 -2.056 -3.328) 4.071 4.166 ( -1.126 2.056 -3.328) 4.071 4.368 ( 1.279 -3.289 2.129) 4.121 4.368 ( 1.279 3.289 2.129) 4.121 4.791 ( -5.633 -4.743 5.632) 9.270 4.791 ( -5.633 4.743 5.632) 9.270 5.865 ( -0.491 -0.469 8.659) 8.686 5.865 ( -0.491 0.469 8.659) 8.686 6.347 ( -8.525 -2.858 -0.585) 9.011 6.347 ( -8.525 2.858 -0.585) 9.011 7.646 ( -0.048 -0.873 9.422) 9.462 7.646 ( -0.048 0.873 9.422) 9.462 8.271 ( 4.061 -6.184 -1.596) 7.568 8.271 ( 4.061 6.184 -1.596) 7.568 15.827 ( -3.068 -11.624 -4.366) 12.790 15.827 ( -3.068 11.624 -4.366) 12.790 16.695 ( 0.447 -1.450 -3.666) 3.968 16.695 ( 0.447 1.450 -3.666) 3.968 ======================= Grid point 55 (24/60) ======================= q-point: ( 0.43 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 10.263 -3.786 2.960) 11.332 1.140 ( 10.263 3.786 2.960) 11.332 1.229 ( 10.199 -6.067 4.640) 12.742 1.229 ( 10.199 6.067 4.640) 12.742 1.378 ( -8.196 -1.383 2.621) 8.715 1.378 ( -8.196 1.383 2.621) 8.715 1.432 ( -8.166 -3.768 1.923) 9.197 1.432 ( -8.166 3.768 1.923) 9.197 1.555 ( -0.028 -1.093 1.713) 2.032 1.555 ( -0.028 1.093 1.713) 2.032 1.718 ( 1.089 -0.559 0.812) 1.469 1.718 ( 1.089 0.559 0.812) 1.469 1.796 ( 3.598 -2.643 6.715) 8.063 1.796 ( 3.598 2.643 6.715) 8.063 1.951 ( 1.202 -0.708 -0.421) 1.457 1.951 ( 1.202 0.708 -0.421) 1.457 2.090 ( 0.264 -1.926 -1.064) 2.216 2.090 ( 0.264 1.926 -1.064) 2.216 2.424 ( -0.960 -1.082 1.724) 2.251 2.424 ( -0.960 1.082 1.724) 2.251 2.615 ( -3.237 -1.035 7.610) 8.334 2.615 ( -3.237 1.035 7.610) 8.334 2.724 ( 1.078 -0.216 -1.027) 1.505 2.724 ( 1.078 0.216 -1.027) 1.505 2.832 ( 1.132 -0.354 -8.930) 9.009 2.832 ( 1.132 0.354 -8.930) 9.009 3.014 ( 1.363 -2.471 -1.585) 3.236 3.014 ( 1.363 2.471 -1.585) 3.236 3.091 ( 0.970 -1.581 0.702) 1.984 3.091 ( 0.970 1.581 0.702) 1.984 3.225 ( 2.190 -2.712 2.241) 4.145 3.225 ( 2.190 2.712 2.241) 4.145 3.291 ( -2.743 -3.646 2.137) 5.038 3.291 ( -2.743 3.646 2.137) 5.038 3.685 ( 1.172 -4.179 -1.253) 4.518 3.685 ( 1.172 4.179 -1.253) 4.518 3.787 ( -0.817 -3.028 -2.408) 3.954 3.787 ( -0.817 3.028 -2.408) 3.954 3.967 ( 1.474 -2.234 3.820) 4.665 3.967 ( 1.474 2.234 3.820) 4.665 4.033 ( -0.053 -2.558 -7.235) 7.674 4.033 ( -0.053 2.558 -7.235) 7.674 4.175 ( 2.082 -3.020 -1.886) 4.124 4.175 ( 2.082 3.020 -1.886) 4.124 4.367 ( -1.082 -2.025 1.359) 2.668 4.367 ( -1.082 2.025 1.359) 2.668 4.698 ( -2.779 -4.140 9.631) 10.846 4.698 ( -2.779 4.140 9.631) 10.846 5.859 ( -0.166 -0.235 8.449) 8.454 5.859 ( -0.166 0.235 8.449) 8.454 6.235 ( -2.822 -0.650 -1.064) 3.085 6.235 ( -2.822 0.650 -1.064) 3.085 7.646 ( 0.021 -0.266 9.188) 9.192 7.646 ( 0.021 0.266 9.188) 9.192 8.321 ( 1.171 -2.182 -2.041) 3.209 8.321 ( 1.171 2.182 -2.041) 3.209 15.796 ( -0.537 -4.221 -3.128) 5.281 15.796 ( -0.537 4.221 -3.128) 5.281 16.689 ( -0.479 -0.832 -2.569) 2.742 16.689 ( -0.479 0.832 -2.569) 2.742 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 0.000 16.387) 16.387 0.715 ( 0.000 0.000 16.503) 16.503 1.230 ( 0.000 0.000 24.384) 24.384 1.343 ( 0.000 0.000 3.971) 3.971 1.345 ( 0.000 0.000 4.101) 4.101 1.351 ( 0.000 0.000 5.981) 5.981 1.373 ( 0.000 0.000 4.360) 4.360 1.623 ( 0.000 0.000 -1.625) 1.625 1.652 ( 0.000 0.000 -2.720) 2.720 1.684 ( 0.000 0.000 0.681) 0.681 1.687 ( 0.000 0.000 0.772) 0.772 1.704 ( 0.000 0.000 -1.039) 1.039 1.773 ( 0.000 0.000 1.316) 1.316 1.785 ( 0.000 0.000 1.860) 1.860 1.998 ( 0.000 0.000 6.798) 6.798 2.019 ( 0.000 0.000 8.564) 8.564 2.031 ( 0.000 0.000 -3.542) 3.542 2.177 ( 0.000 0.000 2.120) 2.120 2.470 ( 0.000 0.000 -8.525) 8.525 2.488 ( 0.000 0.000 -6.154) 6.154 2.512 ( 0.000 0.000 -2.617) 2.617 2.530 ( 0.000 0.000 1.247) 1.247 2.595 ( 0.000 0.000 -1.297) 1.297 2.597 ( 0.000 0.000 -2.902) 2.902 2.657 ( 0.000 0.000 -0.247) 0.247 2.957 ( 0.000 0.000 0.175) 0.175 2.966 ( 0.000 0.000 0.635) 0.635 3.037 ( 0.000 0.000 1.845) 1.845 3.092 ( 0.000 0.000 1.166) 1.166 3.241 ( 0.000 0.000 -0.815) 0.815 3.277 ( 0.000 0.000 6.421) 6.421 3.324 ( 0.000 0.000 -0.342) 0.342 3.356 ( 0.000 0.000 6.053) 6.053 3.421 ( 0.000 0.000 -0.753) 0.753 3.492 ( 0.000 0.000 1.651) 1.651 3.515 ( 0.000 0.000 -0.401) 0.401 3.588 ( 0.000 0.000 -5.193) 5.193 3.612 ( 0.000 0.000 3.624) 3.624 3.772 ( 0.000 0.000 -0.255) 0.255 3.811 ( 0.000 0.000 -4.535) 4.535 4.094 ( 0.000 0.000 -4.667) 4.667 4.164 ( 0.000 0.000 2.076) 2.076 4.185 ( 0.000 0.000 -1.900) 1.900 4.201 ( 0.000 0.000 -2.471) 2.471 4.265 ( 0.000 0.000 6.327) 6.327 4.501 ( 0.000 0.000 5.863) 5.863 4.905 ( 0.000 0.000 3.282) 3.282 4.935 ( 0.000 0.000 5.405) 5.405 6.091 ( 0.000 0.000 12.247) 12.247 6.150 ( 0.000 0.000 16.257) 16.257 6.542 ( 0.000 0.000 0.940) 0.940 6.813 ( 0.000 0.000 -3.634) 3.634 7.785 ( 0.000 0.000 0.364) 0.364 7.873 ( 0.000 0.000 10.947) 10.947 7.903 ( 0.000 0.000 -0.546) 0.546 8.428 ( 0.000 0.000 1.003) 1.003 15.340 ( 0.000 0.000 -0.572) 0.572 15.942 ( 0.000 0.000 -8.059) 8.059 16.539 ( 0.000 0.000 0.249) 0.249 16.607 ( 0.000 0.000 -0.877) 0.877 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 7.014 0.000 14.181) 15.821 0.813 ( 8.920 0.000 14.280) 16.837 1.317 ( 6.933 0.000 17.427) 18.755 1.341 ( -0.669 0.000 5.614) 5.653 1.368 ( 2.479 0.000 4.043) 4.742 1.375 ( 2.802 0.000 3.616) 4.575 1.406 ( 4.255 0.000 7.690) 8.789 1.600 ( -1.941 0.000 -0.409) 1.983 1.654 ( 0.077 0.000 -1.385) 1.387 1.656 ( -2.037 0.000 -0.286) 2.057 1.719 ( 2.621 0.000 -0.717) 2.717 1.721 ( -0.962 0.000 -0.233) 0.990 1.765 ( -2.321 0.000 1.956) 3.035 1.773 ( 1.891 0.000 1.163) 2.220 1.992 ( -0.462 0.000 6.967) 6.982 2.012 ( 0.255 0.000 2.975) 2.985 2.055 ( 1.179 0.000 2.118) 2.424 2.156 ( -2.092 0.000 2.231) 3.059 2.463 ( 0.162 0.000 -4.900) 4.903 2.480 ( -0.441 0.000 -3.595) 3.622 2.545 ( 2.532 0.000 -5.623) 6.167 2.584 ( 4.460 0.000 0.146) 4.462 2.613 ( 1.327 0.000 -3.976) 4.192 2.654 ( 5.596 0.000 -1.225) 5.728 2.672 ( 1.401 0.000 -0.401) 1.458 2.939 ( -1.867 0.000 -1.134) 2.184 2.953 ( -2.901 0.000 0.724) 2.990 2.994 ( -4.276 0.000 3.745) 5.684 3.042 ( -1.631 0.000 3.294) 3.676 3.218 ( -3.694 0.000 1.390) 3.946 3.220 ( -0.506 0.000 -0.705) 0.868 3.312 ( -2.994 0.000 0.953) 3.143 3.344 ( 0.896 0.000 0.623) 1.091 3.446 ( 0.955 0.000 3.475) 3.604 3.539 ( 1.793 0.000 0.449) 1.848 3.563 ( 5.673 0.000 0.934) 5.749 3.569 ( -0.095 0.000 -2.391) 2.393 3.693 ( 4.556 0.000 1.747) 4.879 3.787 ( 1.771 0.000 -2.123) 2.764 3.833 ( 1.335 0.000 -4.160) 4.369 4.060 ( -4.175 0.000 -2.778) 5.015 4.161 ( 0.306 0.000 1.563) 1.593 4.168 ( -0.970 0.000 -2.742) 2.908 4.195 ( -1.298 0.000 -2.990) 3.260 4.240 ( -0.715 0.000 4.141) 4.202 4.571 ( 6.274 0.000 7.889) 10.080 4.812 ( -6.936 0.000 3.190) 7.635 4.994 ( 3.595 0.000 7.253) 8.095 6.083 ( -0.821 0.000 12.298) 12.326 6.151 ( -0.342 0.000 15.750) 15.753 6.452 ( -7.445 0.000 0.514) 7.463 6.666 ( -12.613 0.000 -2.552) 12.868 7.828 ( 1.480 0.000 7.824) 7.962 7.914 ( 0.188 0.000 4.059) 4.063 7.932 ( 7.006 0.000 2.502) 7.439 8.397 ( -1.999 0.000 -0.004) 1.999 15.383 ( 4.166 0.000 -0.866) 4.255 15.967 ( 0.444 0.000 -10.519) 10.529 16.567 ( 2.632 0.000 -1.191) 2.889 16.605 ( -0.168 0.000 -0.915) 0.930 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 9.583 0.000 9.788) 13.698 1.024 ( 11.473 0.000 10.392) 15.480 1.334 ( 0.124 0.000 4.718) 4.719 1.411 ( 3.661 0.000 4.510) 5.809 1.433 ( 3.246 0.000 3.068) 4.467 1.445 ( 3.648 0.000 2.029) 4.174 1.511 ( -0.730 0.000 5.766) 5.812 1.587 ( -5.115 0.000 1.144) 5.242 1.608 ( 5.776 0.000 7.889) 9.778 1.647 ( -1.166 0.000 1.908) 2.236 1.676 ( -2.049 0.000 -0.286) 2.069 1.692 ( -3.655 0.000 4.079) 5.477 1.765 ( 1.734 0.000 -0.886) 1.947 1.848 ( 4.493 0.000 0.132) 4.495 1.992 ( 0.808 0.000 6.491) 6.542 2.026 ( 0.657 0.000 -0.218) 0.692 2.063 ( -0.342 0.000 5.867) 5.877 2.105 ( -2.643 0.000 1.953) 3.286 2.480 ( 1.363 0.000 -2.490) 2.838 2.484 ( 0.874 0.000 0.078) 0.877 2.602 ( 2.915 0.000 -6.361) 6.997 2.634 ( 0.431 0.000 -5.093) 5.112 2.667 ( 3.427 0.000 -0.903) 3.544 2.702 ( 1.323 0.000 -0.518) 1.421 2.762 ( 1.969 0.000 0.430) 2.016 2.876 ( -3.791 0.000 2.223) 4.395 2.886 ( 0.429 0.000 2.788) 2.821 2.921 ( -2.162 0.000 -0.569) 2.236 3.063 ( 1.222 0.000 0.818) 1.471 3.173 ( 0.874 0.000 -1.951) 2.138 3.230 ( -0.698 0.000 0.051) 0.700 3.251 ( -1.451 0.000 -0.587) 1.565 3.349 ( -0.682 0.000 2.313) 2.412 3.453 ( -0.256 0.000 3.258) 3.268 3.567 ( -0.437 0.000 0.836) 0.944 3.568 ( 0.979 0.000 0.272) 1.016 3.695 ( 7.750 0.000 -1.409) 7.877 3.749 ( 1.518 0.000 -0.984) 1.809 3.835 ( 1.917 0.000 -3.347) 3.857 3.838 ( -0.701 0.000 -4.494) 4.548 3.953 ( -5.649 0.000 0.257) 5.655 4.131 ( -3.516 0.000 -3.455) 4.930 4.170 ( -0.144 0.000 -4.123) 4.125 4.171 ( 0.722 0.000 2.238) 2.352 4.268 ( 2.831 0.000 0.635) 2.901 4.642 ( -9.888 0.000 3.916) 10.636 4.729 ( 9.291 0.000 10.153) 13.762 5.061 ( 2.402 0.000 10.086) 10.368 6.059 ( -1.484 0.000 11.960) 12.052 6.120 ( -2.829 0.000 14.117) 14.398 6.312 ( -5.687 0.000 0.306) 5.695 6.408 ( -11.547 0.000 -0.812) 11.576 7.839 ( 0.196 0.000 10.764) 10.766 7.894 ( -1.854 0.000 9.689) 9.865 8.097 ( 8.326 0.000 -1.670) 8.492 8.371 ( -1.032 0.000 -2.247) 2.473 15.494 ( 6.753 0.000 -1.690) 6.961 15.918 ( -5.050 0.000 -8.766) 10.117 16.604 ( 0.237 0.000 -1.204) 1.227 16.617 ( 1.775 0.000 -3.329) 3.772 ======================= Grid point 73 (28/60) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 9.807 0.000 5.233) 11.116 1.238 ( 8.812 0.000 5.903) 10.606 1.327 ( -2.157 0.000 4.076) 4.612 1.416 ( -5.490 0.000 3.633) 6.583 1.458 ( -1.430 0.000 3.331) 3.625 1.481 ( 2.893 0.000 2.168) 3.616 1.499 ( -1.380 0.000 3.238) 3.520 1.521 ( -0.655 0.000 1.427) 1.570 1.569 ( -0.940 0.000 4.866) 4.956 1.618 ( -2.569 0.000 2.795) 3.797 1.653 ( 1.090 0.000 1.319) 1.711 1.701 ( -1.959 0.000 1.185) 2.289 1.851 ( 6.386 0.000 6.831) 9.351 1.915 ( 0.951 0.000 1.803) 2.038 2.013 ( 0.488 0.000 3.883) 3.914 2.018 ( -1.014 0.000 1.356) 1.694 2.059 ( 0.124 0.000 4.953) 4.954 2.065 ( -1.022 0.000 1.871) 2.132 2.507 ( 1.040 0.000 0.124) 1.048 2.507 ( 1.047 0.000 2.059) 2.310 2.629 ( -0.328 0.000 -5.858) 5.867 2.638 ( -0.158 0.000 -6.843) 6.844 2.702 ( 0.574 0.000 0.346) 0.670 2.714 ( -0.175 0.000 -0.654) 0.677 2.765 ( 1.790 0.000 2.126) 2.780 2.816 ( -2.765 0.000 3.261) 4.275 2.911 ( 1.233 0.000 -2.033) 2.377 2.937 ( 0.302 0.000 0.828) 0.882 3.079 ( 2.722 0.000 -2.127) 3.455 3.159 ( -4.308 0.000 -3.125) 5.322 3.271 ( 6.902 0.000 -2.948) 7.505 3.277 ( 1.807 0.000 4.482) 4.833 3.319 ( -1.672 0.000 5.388) 5.641 3.408 ( -4.989 0.000 -1.062) 5.101 3.564 ( 0.511 0.000 4.817) 4.844 3.575 ( -0.238 0.000 1.934) 1.948 3.779 ( 1.890 0.000 -3.140) 3.665 3.811 ( -0.039 0.000 -4.427) 4.427 3.841 ( -0.727 0.000 -5.655) 5.702 3.851 ( -1.779 0.000 -3.592) 4.009 3.888 ( 7.031 0.000 -3.220) 7.733 4.041 ( -6.012 0.000 -4.506) 7.513 4.176 ( 0.521 0.000 -1.559) 1.643 4.182 ( 0.127 0.000 2.336) 2.339 4.335 ( 4.133 0.000 1.762) 4.493 4.453 ( -8.163 0.000 4.562) 9.351 4.919 ( 9.130 0.000 11.264) 14.499 5.054 ( -3.729 0.000 11.465) 12.056 6.033 ( -0.542 0.000 10.046) 10.061 6.057 ( -2.794 0.000 10.327) 10.698 6.239 ( -1.631 0.000 2.698) 3.153 6.255 ( -3.747 0.000 1.953) 4.225 7.844 ( 0.433 0.000 10.860) 10.869 7.860 ( -1.286 0.000 10.862) 10.938 8.241 ( 6.051 0.000 -2.372) 6.499 8.333 ( -3.172 0.000 -2.595) 4.098 15.639 ( 7.678 0.000 -3.118) 8.287 15.790 ( -7.357 0.000 -5.463) 9.164 16.615 ( 0.809 0.000 -1.983) 2.142 16.630 ( -0.336 0.000 -3.065) 3.083 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 8.814 14.493) 16.963 0.814 ( 0.000 9.327 14.188) 16.979 1.171 ( 0.000 -9.949 7.710) 12.587 1.190 ( 0.000 -10.291 7.955) 13.007 1.319 ( 0.000 8.964 21.224) 23.040 1.485 ( 0.000 5.736 0.852) 5.799 1.486 ( 0.000 5.577 2.656) 6.177 1.619 ( 0.000 -0.207 -0.283) 0.350 1.648 ( 0.000 1.239 -0.569) 1.363 1.671 ( 0.000 -2.565 2.600) 3.652 1.687 ( 0.000 -1.258 -0.716) 1.447 1.753 ( 0.000 0.276 -0.042) 0.279 1.758 ( 0.000 5.219 -1.036) 5.321 1.814 ( 0.000 0.935 1.514) 1.780 1.947 ( 0.000 -6.846 9.800) 11.955 1.952 ( 0.000 -4.343 2.612) 5.068 2.031 ( 0.000 -0.094 1.183) 1.187 2.129 ( 0.000 -4.732 1.647) 5.010 2.460 ( 0.000 -0.816 -8.118) 8.159 2.465 ( 0.000 -1.374 -6.302) 6.450 2.538 ( 0.000 1.437 -0.529) 1.531 2.544 ( 0.000 1.827 -1.629) 2.448 2.578 ( 0.000 -0.976 -1.493) 1.784 2.604 ( 0.000 -0.233 -1.763) 1.778 2.696 ( 0.000 3.850 -1.015) 3.982 2.876 ( 0.000 -5.304 -0.944) 5.387 3.025 ( 0.000 2.402 1.193) 2.682 3.029 ( 0.000 -0.410 0.426) 0.591 3.092 ( 0.000 0.476 0.892) 1.011 3.192 ( 0.000 -3.784 1.888) 4.229 3.281 ( 0.000 -0.069 2.691) 2.691 3.296 ( 0.000 -1.891 -0.636) 1.995 3.358 ( 0.000 0.345 6.942) 6.951 3.395 ( 0.000 -1.538 2.958) 3.334 3.518 ( 0.000 2.569 2.559) 3.626 3.587 ( 0.000 2.236 -0.948) 2.429 3.619 ( 0.000 3.372 2.504) 4.200 3.645 ( 0.000 4.483 -5.821) 7.347 3.768 ( 0.000 -0.494 0.000) 0.494 3.789 ( 0.000 -2.122 -3.803) 4.354 4.078 ( 0.000 -1.125 -3.795) 3.958 4.121 ( 0.000 -3.125 1.396) 3.423 4.207 ( 0.000 1.059 -1.772) 2.064 4.211 ( 0.000 0.674 -1.342) 1.502 4.282 ( 0.000 2.010 4.182) 4.640 4.422 ( 0.000 -6.002 4.137) 7.290 4.951 ( 0.000 1.659 5.561) 5.803 4.965 ( 0.000 3.571 3.667) 5.118 6.102 ( 0.000 1.195 12.670) 12.727 6.144 ( 0.000 -0.639 15.635) 15.648 6.571 ( 0.000 3.471 0.345) 3.488 6.767 ( 0.000 -4.863 -3.010) 5.719 7.786 ( 0.000 0.077 1.795) 1.797 7.818 ( 0.000 -2.479 5.811) 6.318 8.005 ( 0.000 7.624 4.488) 8.847 8.332 ( 0.000 -9.162 3.863) 9.943 15.508 ( 0.000 15.257 -7.310) 16.917 15.903 ( 0.000 -4.711 -9.307) 10.431 16.543 ( 0.000 0.594 0.295) 0.664 16.592 ( 0.000 -1.510 -0.624) 1.634 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.14 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 5.220 6.378 13.563) 15.871 0.899 ( 6.750 7.332 12.684) 16.131 1.192 ( 0.881 -10.171 7.790) 12.842 1.210 ( 3.428 -9.387 7.040) 12.224 1.400 ( 6.217 7.064 15.240) 17.911 1.489 ( 1.301 5.079 2.569) 5.839 1.515 ( 2.784 6.137 3.394) 7.546 1.605 ( -1.469 0.888 0.204) 1.729 1.645 ( -0.927 -0.410 0.590) 1.173 1.656 ( -0.873 -0.108 -0.634) 1.084 1.704 ( 0.336 -3.235 1.847) 3.740 1.740 ( -1.802 0.730 0.217) 1.956 1.767 ( 0.859 3.978 -0.939) 4.177 1.817 ( 1.423 2.379 0.390) 2.799 1.942 ( -0.738 -4.294 3.051) 5.319 1.955 ( 0.868 -7.054 9.680) 12.009 2.039 ( 0.703 0.327 1.845) 2.001 2.136 ( 0.464 -2.782 1.426) 3.160 2.451 ( -0.053 -0.939 -4.514) 4.611 2.461 ( -0.232 -1.467 -4.000) 4.267 2.562 ( 1.863 1.461 -4.906) 5.447 2.587 ( 3.848 0.400 -0.378) 3.887 2.614 ( 1.808 -0.215 -3.371) 3.831 2.629 ( 2.925 -1.243 -1.459) 3.497 2.730 ( 3.566 4.497 -1.253) 5.875 2.903 ( 2.320 -3.676 -0.886) 4.436 2.981 ( -4.524 2.682 1.539) 5.480 3.007 ( -4.546 1.415 2.751) 5.499 3.045 ( -1.005 0.175 1.717) 1.997 3.136 ( -3.117 -5.451 1.349) 6.422 3.239 ( -2.466 0.311 -0.393) 2.516 3.297 ( -0.587 -3.203 1.636) 3.645 3.329 ( -1.909 1.476 1.553) 2.870 3.413 ( 0.895 -2.598 3.817) 4.703 3.578 ( 3.616 2.708 3.813) 5.912 3.618 ( 2.627 4.865 -3.568) 6.580 3.640 ( 2.007 5.114 -2.890) 6.208 3.696 ( 4.113 0.841 1.464) 4.446 3.773 ( 0.754 -1.747 0.397) 1.944 3.819 ( 2.375 -1.458 -4.850) 5.593 4.046 ( -3.322 -0.449 -2.550) 4.212 4.130 ( 0.900 -2.937 0.199) 3.078 4.171 ( -3.304 -0.550 -0.229) 3.357 4.178 ( -2.198 -0.529 -1.831) 2.909 4.290 ( 1.081 4.178 1.288) 4.504 4.478 ( 4.273 -6.815 5.349) 9.660 4.900 ( -4.067 5.966 4.762) 8.650 4.995 ( 2.077 -0.171 7.079) 7.380 6.091 ( -0.979 1.042 12.713) 12.793 6.142 ( -0.423 -1.001 15.284) 15.323 6.471 ( -8.355 2.412 0.355) 8.703 6.627 ( -11.965 -4.119 -2.015) 12.813 7.823 ( 1.574 -0.286 7.847) 8.008 7.856 ( 3.266 -2.494 4.957) 6.438 8.038 ( 3.448 7.495 2.414) 8.596 8.326 ( -0.080 -7.003 1.242) 7.113 15.512 ( 1.162 12.399 -4.736) 13.323 15.908 ( -0.612 -6.482 -10.069) 11.990 16.574 ( 2.680 0.760 -1.357) 3.099 16.603 ( 0.753 -0.323 -1.349) 1.579 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.29 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 9.128 3.385 9.696) 13.740 1.067 ( 9.846 4.449 9.798) 14.586 1.228 ( 2.947 -8.169 6.653) 10.940 1.306 ( 5.782 -7.853 5.497) 11.195 1.468 ( 1.038 3.350 2.993) 4.611 1.522 ( 0.506 2.179 1.020) 2.459 1.542 ( -3.344 2.586 2.509) 4.916 1.584 ( -4.745 -0.426 1.177) 4.907 1.624 ( 2.121 0.656 3.981) 4.558 1.649 ( -2.816 -0.416 3.092) 4.203 1.672 ( 1.594 1.441 3.889) 4.444 1.706 ( -0.309 1.965 2.329) 3.063 1.794 ( 1.847 3.005 -0.348) 3.544 1.878 ( 3.786 2.124 -0.184) 4.345 1.935 ( 0.610 -3.966 2.646) 4.806 1.987 ( 2.198 -5.397 9.069) 10.780 2.054 ( 0.769 1.649 2.814) 3.351 2.134 ( -1.003 0.396 1.646) 1.968 2.462 ( 1.035 -1.188 -1.389) 2.100 2.471 ( 1.300 -1.463 0.489) 2.017 2.605 ( 2.178 0.647 -7.037) 7.394 2.635 ( 0.839 -0.251 -5.929) 5.994 2.661 ( 2.653 -0.443 -0.713) 2.783 2.684 ( 2.110 -1.247 -1.219) 2.738 2.814 ( 0.874 4.103 0.675) 4.249 2.852 ( -2.604 -0.651 2.352) 3.569 2.894 ( -5.020 0.644 4.233) 6.597 2.980 ( 2.466 4.130 -1.570) 5.060 3.069 ( 2.757 0.720 0.548) 2.902 3.114 ( 1.189 -5.733 0.761) 5.904 3.210 ( -0.185 -1.425 -1.907) 2.387 3.276 ( -1.496 -3.824 3.472) 5.377 3.282 ( -2.816 1.911 -1.104) 3.578 3.422 ( -0.209 -3.077 2.020) 3.687 3.620 ( 1.190 3.788 1.861) 4.385 3.642 ( 0.391 4.871 -2.145) 5.337 3.729 ( 4.130 3.622 -2.557) 6.060 3.751 ( 2.233 0.255 -1.206) 2.551 3.804 ( 2.276 -1.741 0.903) 3.005 3.859 ( 1.053 0.134 -5.542) 5.643 3.959 ( -4.740 1.900 -1.764) 5.403 4.099 ( -3.401 -2.392 -1.384) 4.383 4.147 ( 0.565 -2.463 -2.676) 3.680 4.156 ( 0.032 -1.578 -0.039) 1.579 4.320 ( 1.968 4.725 0.868) 5.192 4.536 ( -0.158 -7.282 5.034) 8.854 4.832 ( -0.819 7.068 8.700) 11.239 5.031 ( 0.892 -3.312 9.931) 10.507 6.068 ( -1.304 1.133 12.171) 12.293 6.122 ( -1.655 -0.323 14.627) 14.724 6.311 ( -6.704 0.361 -0.055) 6.714 6.385 ( -10.704 -2.385 -0.575) 10.982 7.841 ( 0.531 0.443 10.544) 10.567 7.883 ( -0.417 -1.178 9.986) 10.064 8.138 ( 5.898 4.370 -1.625) 7.519 8.331 ( 0.073 -4.257 -1.979) 4.695 15.566 ( 4.120 7.370 -3.078) 8.987 15.861 ( -3.857 -6.067 -7.725) 10.553 16.614 ( 0.369 0.799 -1.916) 2.109 16.621 ( 1.532 0.332 -3.299) 3.652 ======================= Grid point 80 (32/60) ======================= q-point: ( 0.43 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 9.138 1.922 5.248) 10.711 1.258 ( 6.857 1.760 5.045) 8.693 1.299 ( 4.089 -2.533 5.676) 7.439 1.409 ( 0.728 -2.443 2.948) 3.897 1.428 ( -3.479 -0.718 3.677) 5.112 1.459 ( -1.186 -2.012 3.699) 4.375 1.481 ( -5.416 -1.869 3.518) 6.723 1.515 ( -1.426 0.353 2.123) 2.581 1.585 ( -1.494 0.606 3.215) 3.597 1.599 ( -2.253 -0.448 2.410) 3.329 1.697 ( 1.518 3.427 1.036) 3.888 1.728 ( -0.853 1.650 0.966) 2.094 1.868 ( 4.440 2.120 3.439) 6.003 1.915 ( -0.284 -0.319 0.505) 0.661 1.990 ( 4.067 -0.450 4.185) 5.854 2.027 ( 1.158 -2.700 7.440) 7.999 2.065 ( 0.258 1.926 2.882) 3.476 2.092 ( -2.851 2.770 1.818) 4.371 2.488 ( 1.310 -1.275 1.715) 2.507 2.496 ( 0.719 -1.448 2.624) 3.082 2.633 ( 0.495 0.502 -7.370) 7.404 2.643 ( -0.205 0.287 -7.330) 7.338 2.691 ( 0.916 -0.587 -0.525) 1.208 2.707 ( -0.053 -0.834 -1.542) 1.754 2.760 ( -0.542 -0.381 3.430) 3.493 2.793 ( -3.426 -2.252 3.799) 5.589 2.921 ( 3.561 3.035 -0.915) 4.767 2.984 ( -2.322 2.906 -0.110) 3.722 3.128 ( 4.096 4.925 -1.980) 6.704 3.174 ( 1.453 -4.043 1.065) 4.426 3.222 ( -1.854 2.136 0.946) 2.983 3.225 ( -1.550 -5.896 2.007) 6.419 3.277 ( 4.787 -2.057 -0.462) 5.231 3.385 ( -4.034 -2.743 -0.406) 4.895 3.633 ( 0.368 4.495 0.746) 4.571 3.642 ( -0.429 5.918 3.849) 7.072 3.756 ( 1.360 -2.188 -3.012) 3.963 3.788 ( -0.500 -1.507 -1.914) 2.487 3.847 ( -0.617 0.381 -6.597) 6.636 3.858 ( -0.841 -0.955 -4.884) 5.047 3.930 ( 4.849 5.096 -3.604) 7.904 4.033 ( -3.933 -0.350 -2.906) 4.903 4.155 ( 0.494 -2.122 -2.670) 3.446 4.162 ( -0.015 -2.185 0.935) 2.377 4.371 ( 3.319 3.512 3.148) 5.767 4.460 ( -5.539 0.274 5.101) 7.535 4.898 ( 5.954 -1.272 11.279) 12.817 5.005 ( -3.766 -4.912 11.363) 12.939 6.052 ( 0.227 2.125 10.804) 11.013 6.081 ( -2.236 1.924 12.284) 12.633 6.225 ( -1.883 -1.362 1.160) 2.597 6.240 ( -3.733 -1.489 1.384) 4.250 7.851 ( 0.541 0.718 10.984) 11.021 7.865 ( -0.961 0.347 11.102) 11.149 8.245 ( 4.547 0.629 -2.601) 5.276 8.312 ( -2.141 -2.126 -2.662) 4.024 15.663 ( 5.354 2.483 -3.463) 6.843 15.769 ( -5.170 -2.260 -5.079) 7.592 16.622 ( 0.503 0.574 -2.309) 2.432 16.631 ( -0.262 0.122 -3.055) 3.069 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.000 -1.850 11.940) 12.082 0.981 ( 0.000 1.850 11.940) 12.082 1.002 ( 0.000 -0.380 10.292) 10.299 1.002 ( 0.000 0.380 10.292) 10.299 1.493 ( 0.000 -6.359 6.540) 9.122 1.493 ( 0.000 6.359 6.540) 9.122 1.577 ( 0.000 -6.029 6.130) 8.598 1.577 ( 0.000 6.029 6.130) 8.598 1.643 ( 0.000 -2.420 -0.001) 2.420 1.643 ( 0.000 2.420 -0.001) 2.420 1.718 ( 0.000 -5.203 1.405) 5.390 1.718 ( 0.000 5.203 1.405) 5.390 1.822 ( 0.000 -0.037 -0.484) 0.486 1.822 ( 0.000 0.037 -0.484) 0.486 1.883 ( 0.000 -1.169 3.325) 3.524 1.883 ( 0.000 1.169 3.325) 3.524 2.049 ( 0.000 -2.993 2.475) 3.883 2.049 ( 0.000 2.993 2.475) 3.883 2.452 ( 0.000 -0.098 -7.324) 7.325 2.452 ( 0.000 0.098 -7.324) 7.325 2.560 ( 0.000 -1.142 -0.795) 1.392 2.560 ( 0.000 1.142 -0.795) 1.392 2.582 ( 0.000 -2.034 -1.496) 2.525 2.582 ( 0.000 2.034 -1.496) 2.525 2.779 ( 0.000 -5.270 -1.563) 5.497 2.779 ( 0.000 5.270 -1.563) 5.497 3.034 ( 0.000 -0.703 -0.490) 0.857 3.034 ( 0.000 0.703 -0.490) 0.857 3.128 ( 0.000 -3.198 2.368) 3.979 3.128 ( 0.000 3.198 2.368) 3.979 3.279 ( 0.000 -0.096 0.330) 0.343 3.279 ( 0.000 0.096 0.330) 0.343 3.371 ( 0.000 -1.120 5.997) 6.101 3.371 ( 0.000 1.120 5.997) 6.101 3.567 ( 0.000 -2.484 2.851) 3.781 3.567 ( 0.000 2.484 2.851) 3.781 3.689 ( 0.000 -1.025 -2.436) 2.643 3.689 ( 0.000 1.025 -2.436) 2.643 3.759 ( 0.000 -0.379 -2.704) 2.730 3.759 ( 0.000 0.379 -2.704) 2.730 4.077 ( 0.000 -1.334 -1.104) 1.732 4.077 ( 0.000 1.334 -1.104) 1.732 4.217 ( 0.000 -0.075 -1.263) 1.265 4.217 ( 0.000 0.075 -1.263) 1.265 4.334 ( 0.000 -3.834 2.533) 4.595 4.334 ( 0.000 3.834 2.533) 4.595 4.982 ( 0.000 -1.220 5.122) 5.266 4.982 ( 0.000 1.220 5.122) 5.266 6.127 ( 0.000 -1.320 14.078) 14.140 6.127 ( 0.000 1.320 14.078) 14.140 6.662 ( 0.000 -6.187 -1.396) 6.343 6.662 ( 0.000 6.187 -1.396) 6.343 7.791 ( 0.000 -0.706 4.198) 4.257 7.791 ( 0.000 0.706 4.198) 4.257 8.158 ( 0.000 -9.455 5.262) 10.821 8.158 ( 0.000 9.455 5.262) 10.821 15.761 ( 0.000 -11.459 -11.172) 16.004 15.761 ( 0.000 11.459 -11.172) 16.004 16.562 ( 0.000 -1.555 -0.011) 1.555 16.562 ( 0.000 1.555 -0.011) 1.555 ======================= Grid point 86 (34/60) ======================= q-point: ( 0.14 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 2.260 -9.675 11.131) 14.920 0.998 ( 2.260 9.675 11.131) 14.920 1.049 ( 4.516 -7.832 9.920) 13.421 1.049 ( 4.516 7.832 9.920) 13.421 1.509 ( 1.024 -3.285 3.008) 4.570 1.509 ( 1.024 3.285 3.008) 4.570 1.617 ( 2.833 -4.679 5.524) 7.774 1.617 ( 2.833 4.679 5.524) 7.774 1.637 ( -0.732 -2.128 0.391) 2.284 1.637 ( -0.732 2.128 0.391) 2.284 1.700 ( -1.102 -5.112 2.662) 5.868 1.700 ( -1.102 5.112 2.662) 5.868 1.835 ( 1.153 -2.254 0.025) 2.532 1.835 ( 1.153 2.254 0.025) 2.532 1.876 ( -0.128 -0.393 4.404) 4.423 1.876 ( -0.128 0.393 4.404) 4.423 2.070 ( 1.791 -3.449 2.280) 4.505 2.070 ( 1.791 3.449 2.280) 4.505 2.443 ( -0.261 -0.310 -4.227) 4.246 2.443 ( -0.261 0.310 -4.227) 4.246 2.587 ( 1.906 -0.933 -2.793) 3.507 2.587 ( 1.906 0.933 -2.793) 3.507 2.611 ( 2.701 -0.375 -2.290) 3.561 2.611 ( 2.701 0.375 -2.290) 3.561 2.820 ( 3.639 -5.259 -1.088) 6.487 2.820 ( 3.639 5.259 -1.088) 6.487 3.026 ( -2.512 -1.211 1.376) 3.109 3.026 ( -2.512 1.211 1.376) 3.109 3.056 ( -3.721 -2.866 1.698) 4.994 3.056 ( -3.721 2.866 1.698) 4.994 3.253 ( -2.168 -1.535 0.796) 2.773 3.253 ( -2.168 1.535 0.796) 2.773 3.366 ( -0.291 -2.496 3.156) 4.034 3.366 ( -0.291 2.496 3.156) 4.034 3.631 ( 3.836 -2.573 1.013) 4.729 3.631 ( 3.836 2.573 1.013) 4.729 3.708 ( 2.179 -2.451 -0.677) 3.349 3.708 ( 2.179 2.451 -0.677) 3.349 3.775 ( 1.805 -3.313 -3.002) 4.822 3.775 ( 1.805 3.313 -3.002) 4.822 4.070 ( -0.849 -2.996 -1.141) 3.316 4.070 ( -0.849 2.996 -1.141) 3.316 4.169 ( -3.393 -0.405 -1.268) 3.645 4.169 ( -3.393 0.405 -1.268) 3.645 4.372 ( 2.692 -5.087 2.479) 6.267 4.372 ( 2.692 5.087 2.479) 6.267 4.975 ( -0.857 -2.431 6.360) 6.863 4.975 ( -0.857 2.431 6.360) 6.863 6.117 ( -0.862 -1.648 13.962) 14.086 6.117 ( -0.862 1.648 13.962) 14.086 6.540 ( -10.286 -4.964 -0.699) 11.443 6.540 ( -10.286 4.964 -0.699) 11.443 7.827 ( 2.414 -0.862 6.895) 7.356 7.827 ( 2.414 0.862 6.895) 7.356 8.183 ( 2.315 -8.455 2.147) 9.025 8.183 ( 2.315 8.455 2.147) 9.025 15.742 ( -1.452 -11.863 -8.698) 14.781 15.742 ( -1.452 11.863 -8.698) 14.781 16.591 ( 2.172 -0.987 -1.638) 2.894 16.591 ( 2.172 0.987 -1.638) 2.894 ======================= Grid point 88 (35/60) ======================= q-point: ( 0.29 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 6.382 -7.105 8.775) 12.970 1.085 ( 6.382 7.105 8.775) 12.970 1.171 ( 7.558 -6.881 7.941) 12.944 1.171 ( 7.558 6.881 7.941) 12.944 1.517 ( -0.883 -2.091 1.334) 2.633 1.517 ( -0.883 2.091 1.334) 2.633 1.575 ( -4.475 -0.916 0.985) 4.673 1.575 ( -4.475 0.916 0.985) 4.673 1.630 ( -1.798 -0.908 2.329) 3.079 1.630 ( -1.798 0.908 2.329) 3.079 1.722 ( 1.768 -1.719 2.631) 3.605 1.722 ( 1.768 1.719 2.631) 3.605 1.863 ( 2.111 -4.064 -0.101) 4.581 1.863 ( 2.111 4.064 -0.101) 4.581 1.909 ( 3.464 -1.585 7.775) 8.659 1.909 ( 3.464 1.585 7.775) 8.659 2.102 ( 1.087 -3.272 2.477) 4.246 2.102 ( 1.087 3.272 2.477) 4.246 2.452 ( 1.058 -0.285 0.015) 1.096 2.452 ( 1.058 0.285 0.015) 1.096 2.622 ( 1.508 -1.025 -6.733) 6.976 2.622 ( 1.508 1.025 -6.733) 6.976 2.664 ( 2.135 -0.811 -1.434) 2.696 2.664 ( 2.135 0.811 -1.434) 2.696 2.850 ( -3.817 -0.128 2.901) 4.796 2.850 ( -3.817 0.128 2.901) 4.796 2.957 ( 1.183 -5.910 1.167) 6.139 2.957 ( 1.183 5.910 1.167) 6.139 3.076 ( 3.443 -1.454 -0.020) 3.737 3.076 ( 3.443 1.454 -0.020) 3.737 3.207 ( -2.096 -2.026 0.449) 2.950 3.207 ( -2.096 2.026 0.449) 2.950 3.354 ( -1.147 -4.346 0.521) 4.525 3.354 ( -1.147 4.346 0.521) 4.525 3.671 ( 1.011 -1.504 -1.299) 2.230 3.671 ( 1.011 1.504 -1.299) 2.230 3.759 ( 1.493 -0.724 1.323) 2.123 3.759 ( 1.493 0.724 1.323) 2.123 3.824 ( 2.479 -3.718 -4.707) 6.490 3.824 ( 2.479 3.718 -4.707) 6.490 4.034 ( -2.282 -5.254 -1.850) 6.020 4.034 ( -2.282 5.254 -1.850) 6.020 4.127 ( -0.567 -1.050 -1.172) 1.673 4.127 ( -0.567 1.050 -1.172) 1.673 4.416 ( 1.587 -6.051 3.113) 6.988 4.416 ( 1.587 6.051 3.113) 6.988 4.948 ( -1.740 -5.794 9.315) 11.107 4.948 ( -1.740 5.794 9.315) 11.107 6.099 ( -0.798 -2.003 13.582) 13.752 6.099 ( -0.798 2.003 13.582) 13.752 6.337 ( -8.817 -2.487 -0.211) 9.164 6.337 ( -8.817 2.487 -0.211) 9.164 7.858 ( 0.729 -1.374 10.290) 10.407 7.858 ( 0.729 1.374 10.290) 10.407 8.235 ( 2.515 -5.938 -1.655) 6.658 8.235 ( 2.515 5.938 -1.655) 6.658 15.721 ( -0.546 -9.030 -5.566) 10.621 15.721 ( -0.546 9.030 -5.566) 10.621 16.624 ( 0.909 -0.172 -2.913) 3.056 16.624 ( 0.909 0.172 -2.913) 3.056 ======================= Grid point 90 (36/60) ======================= q-point: ( 0.43 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 6.589 -3.436 5.026) 8.971 1.225 ( 6.589 3.436 5.026) 8.971 1.331 ( 7.854 -4.526 5.417) 10.560 1.331 ( 7.854 4.526 5.417) 10.560 1.437 ( -5.627 -1.447 3.181) 6.624 1.437 ( -5.627 1.447 3.181) 6.624 1.488 ( -5.305 -2.193 3.274) 6.609 1.488 ( -5.305 2.193 3.274) 6.609 1.598 ( -0.698 -0.499 2.359) 2.510 1.598 ( -0.698 0.499 2.359) 2.510 1.737 ( 0.203 -0.792 0.805) 1.148 1.737 ( 0.203 0.792 0.805) 1.148 1.909 ( 1.668 -1.244 -3.056) 3.698 1.909 ( 1.668 1.244 -3.056) 3.698 1.982 ( 2.797 -1.084 10.236) 10.666 1.982 ( 2.797 1.084 10.236) 10.666 2.108 ( -0.355 -1.485 2.639) 3.049 2.108 ( -0.355 1.485 2.639) 3.049 2.476 ( 0.994 -0.288 3.033) 3.205 2.476 ( 0.994 0.288 3.033) 3.205 2.642 ( 0.414 -0.406 -8.049) 8.070 2.642 ( 0.414 0.406 -8.049) 8.070 2.692 ( 0.757 -0.608 -1.855) 2.094 2.692 ( 0.757 0.608 -1.855) 2.094 2.762 ( -2.997 -0.880 4.271) 5.291 2.762 ( -2.997 0.880 4.271) 5.291 2.993 ( 1.107 -3.378 -0.272) 3.565 2.993 ( 1.107 3.378 -0.272) 3.565 3.129 ( 0.075 -2.581 3.395) 4.265 3.129 ( 0.075 2.581 3.395) 4.265 3.220 ( 4.486 -4.479 -2.117) 6.683 3.220 ( 4.486 4.479 -2.117) 6.683 3.312 ( -3.226 -5.220 -0.588) 6.165 3.312 ( -3.226 5.220 -0.588) 6.165 3.694 ( 1.535 -1.920 0.371) 2.486 3.694 ( 1.535 1.920 0.371) 2.486 3.748 ( -2.069 -2.745 -0.131) 3.440 3.748 ( -2.069 2.745 -0.131) 3.440 3.847 ( 0.087 -0.065 -7.666) 7.667 3.847 ( 0.087 0.065 -7.666) 7.667 4.018 ( 0.425 -3.066 -1.173) 3.311 4.018 ( 0.425 3.066 -1.173) 3.311 4.127 ( 0.126 -0.488 -2.739) 2.785 4.127 ( 0.126 0.488 -2.739) 2.785 4.437 ( 0.526 -3.093 5.039) 5.935 4.437 ( 0.526 3.093 5.039) 5.935 4.916 ( -1.070 -3.738 11.278) 11.930 4.916 ( -1.070 3.738 11.278) 11.930 6.091 ( 0.027 -1.339 13.752) 13.817 6.091 ( 0.027 1.339 13.752) 13.817 6.214 ( -3.338 -0.798 -0.643) 3.492 6.214 ( -3.338 0.798 -0.643) 3.492 7.864 ( 0.072 -0.559 11.229) 11.243 7.864 ( 0.072 0.559 11.229) 11.243 8.270 ( 0.899 -2.164 -2.786) 3.640 8.270 ( 0.899 2.164 -2.786) 3.640 15.717 ( 0.022 -3.280 -4.253) 5.371 15.717 ( 0.022 3.280 -4.253) 5.371 16.630 ( 0.011 -0.292 -2.836) 2.851 16.630 ( 0.011 0.292 -2.836) 2.851 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.000 0.000 13.956) 13.956 1.025 ( 0.000 0.000 14.137) 14.137 1.422 ( 0.000 0.000 2.440) 2.440 1.429 ( 0.000 0.000 4.126) 4.126 1.440 ( 0.000 0.000 5.340) 5.340 1.475 ( 0.000 0.000 5.891) 5.891 1.568 ( 0.000 0.000 -3.923) 3.923 1.580 ( 0.000 0.000 -4.411) 4.411 1.664 ( 0.000 0.000 15.043) 15.043 1.680 ( 0.000 0.000 -0.664) 0.664 1.682 ( 0.000 0.000 -1.063) 1.063 1.715 ( 0.000 0.000 2.879) 2.879 1.784 ( 0.000 0.000 -0.374) 0.374 1.810 ( 0.000 0.000 0.291) 0.291 1.945 ( 0.000 0.000 -4.672) 4.672 2.117 ( 0.000 0.000 4.647) 4.647 2.176 ( 0.000 0.000 5.698) 5.698 2.196 ( 0.000 0.000 0.076) 0.076 2.327 ( 0.000 0.000 -5.341) 5.341 2.408 ( 0.000 0.000 -1.565) 1.565 2.472 ( 0.000 0.000 -0.373) 0.373 2.526 ( 0.000 0.000 -3.364) 3.364 2.570 ( 0.000 0.000 -1.176) 1.176 2.588 ( 0.000 0.000 3.003) 3.003 2.680 ( 0.000 0.000 1.729) 1.729 2.960 ( 0.000 0.000 0.104) 0.104 2.964 ( 0.000 0.000 -2.512) 2.512 3.027 ( 0.000 0.000 -2.752) 2.752 3.050 ( 0.000 0.000 -0.265) 0.265 3.223 ( 0.000 0.000 -0.912) 0.912 3.334 ( 0.000 0.000 -0.249) 0.249 3.366 ( 0.000 0.000 1.736) 1.736 3.378 ( 0.000 0.000 -3.593) 3.593 3.418 ( 0.000 0.000 0.443) 0.443 3.513 ( 0.000 0.000 0.927) 0.927 3.547 ( 0.000 0.000 2.175) 2.175 3.607 ( 0.000 0.000 7.998) 7.998 3.621 ( 0.000 0.000 -1.736) 1.736 3.737 ( 0.000 0.000 -2.790) 2.790 3.805 ( 0.000 0.000 2.366) 2.366 3.997 ( 0.000 0.000 -4.575) 4.575 4.125 ( 0.000 0.000 -4.418) 4.418 4.145 ( 0.000 0.000 -2.061) 2.061 4.193 ( 0.000 0.000 0.880) 0.880 4.336 ( 0.000 0.000 1.160) 1.160 4.623 ( 0.000 0.000 5.687) 5.687 5.007 ( 0.000 0.000 5.765) 5.765 5.051 ( 0.000 0.000 5.468) 5.468 6.335 ( 0.000 0.000 11.113) 11.113 6.478 ( 0.000 0.000 14.850) 14.850 6.560 ( 0.000 0.000 0.835) 0.835 6.762 ( 0.000 0.000 -1.463) 1.463 7.793 ( 0.000 0.000 0.329) 0.329 7.893 ( 0.000 0.000 -0.347) 0.347 8.060 ( 0.000 0.000 7.193) 7.193 8.448 ( 0.000 0.000 0.841) 0.841 15.328 ( 0.000 0.000 -0.555) 0.555 15.796 ( 0.000 0.000 -6.067) 6.067 16.544 ( 0.000 0.000 0.251) 0.251 16.600 ( 0.000 0.000 0.101) 0.101 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 4.169 0.000 12.881) 13.539 1.090 ( 6.042 0.000 12.971) 14.309 1.436 ( 1.356 0.000 2.338) 2.703 1.447 ( 1.472 0.000 3.896) 4.165 1.462 ( -0.831 0.000 5.617) 5.679 1.464 ( 2.075 0.000 5.191) 5.590 1.572 ( 0.212 0.000 -2.858) 2.866 1.601 ( 1.823 0.000 -3.870) 4.278 1.650 ( -1.481 0.000 -0.191) 1.494 1.704 ( 1.697 0.000 4.842) 5.131 1.709 ( 0.018 0.000 -0.837) 0.837 1.724 ( 3.030 0.000 9.673) 10.136 1.777 ( 0.632 0.000 -1.163) 1.324 1.796 ( -1.420 0.000 0.665) 1.568 1.965 ( 1.663 0.000 -3.489) 3.865 2.117 ( 0.097 0.000 5.144) 5.145 2.185 ( 0.784 0.000 5.836) 5.888 2.187 ( -1.055 0.000 1.123) 1.541 2.348 ( 1.936 0.000 -5.224) 5.572 2.410 ( 0.584 0.000 -3.039) 3.095 2.493 ( 2.131 0.000 -0.186) 2.139 2.562 ( 2.812 0.000 -0.921) 2.959 2.591 ( 2.619 0.000 -0.195) 2.626 2.656 ( 5.691 0.000 1.095) 5.796 2.683 ( 0.404 0.000 1.126) 1.196 2.904 ( -3.744 0.000 -2.210) 4.347 2.952 ( -3.269 0.000 -0.371) 3.290 2.996 ( 0.007 0.000 -5.528) 5.528 3.068 ( -2.020 0.000 3.451) 3.999 3.201 ( 0.732 0.000 -1.218) 1.421 3.296 ( -6.060 0.000 -1.071) 6.154 3.307 ( -4.928 0.000 5.535) 7.411 3.350 ( 0.862 0.000 -0.116) 0.870 3.410 ( 0.321 0.000 -5.015) 5.025 3.521 ( 2.640 0.000 -0.442) 2.677 3.595 ( 1.809 0.000 2.180) 2.833 3.640 ( 1.354 0.000 3.448) 3.704 3.696 ( 6.180 0.000 0.539) 6.203 3.769 ( 1.793 0.000 -1.409) 2.280 3.803 ( -0.176 0.000 2.263) 2.270 3.968 ( -2.549 0.000 -5.054) 5.661 4.096 ( -2.239 0.000 -4.645) 5.156 4.122 ( -2.596 0.000 -3.378) 4.260 4.202 ( 0.869 0.000 1.858) 2.051 4.293 ( -2.520 0.000 0.946) 2.692 4.722 ( 8.466 0.000 6.650) 10.766 4.899 ( -7.289 0.000 4.577) 8.606 5.150 ( 6.172 0.000 7.399) 9.635 6.331 ( -0.559 0.000 11.402) 11.415 6.457 ( -6.828 0.000 5.551) 8.800 6.475 ( -2.543 0.000 9.396) 9.734 6.629 ( -11.546 0.000 -1.180) 11.606 7.884 ( 7.738 0.000 0.310) 7.744 7.962 ( 5.471 0.000 1.269) 5.616 8.056 ( -0.313 0.000 6.770) 6.777 8.406 ( -3.617 0.000 0.660) 3.677 15.365 ( 3.615 0.000 -0.800) 3.702 15.796 ( -0.338 0.000 -6.488) 6.497 16.553 ( 0.827 0.000 -0.351) 0.899 16.596 ( -0.379 0.000 -0.023) 0.380 ======================= Grid point 107 (39/60) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 5.289 0.000 9.871) 11.199 1.233 ( 7.488 0.000 9.799) 12.332 1.439 ( -0.660 0.000 5.468) 5.507 1.473 ( 2.272 0.000 1.993) 3.023 1.493 ( 2.148 0.000 2.657) 3.417 1.506 ( 1.449 0.000 3.644) 3.921 1.565 ( -0.563 0.000 1.535) 1.635 1.606 ( -3.043 0.000 0.961) 3.192 1.638 ( 1.100 0.000 -2.392) 2.633 1.682 ( -0.953 0.000 0.588) 1.120 1.700 ( -1.757 0.000 -0.515) 1.831 1.755 ( -1.952 0.000 1.456) 2.435 1.835 ( 4.377 0.000 -1.808) 4.736 1.840 ( 6.316 0.000 7.663) 9.931 1.997 ( 1.367 0.000 -1.556) 2.071 2.111 ( -1.524 0.000 3.946) 4.230 2.163 ( -0.408 0.000 4.583) 4.601 2.200 ( 0.502 0.000 5.910) 5.932 2.398 ( 3.067 0.000 -5.023) 5.886 2.439 ( 2.361 0.000 -3.941) 4.594 2.548 ( 2.876 0.000 0.621) 2.942 2.592 ( -0.478 0.000 0.651) 0.808 2.656 ( 3.167 0.000 -0.426) 3.196 2.703 ( 1.143 0.000 0.524) 1.258 2.760 ( 2.340 0.000 -0.222) 2.350 2.853 ( -0.352 0.000 -2.396) 2.421 2.887 ( -0.003 0.000 -2.464) 2.464 2.970 ( -5.587 0.000 3.588) 6.640 3.051 ( 5.222 0.000 -3.906) 6.521 3.179 ( -5.598 0.000 -3.568) 6.639 3.189 ( -6.081 0.000 5.560) 8.240 3.276 ( 5.071 0.000 1.922) 5.423 3.392 ( 2.997 0.000 1.606) 3.401 3.406 ( -1.109 0.000 -4.694) 4.823 3.588 ( 2.808 0.000 1.361) 3.120 3.633 ( 2.151 0.000 1.131) 2.430 3.664 ( 1.833 0.000 -2.490) 3.092 3.749 ( -1.250 0.000 2.292) 2.610 3.758 ( -2.040 0.000 -2.095) 2.924 3.808 ( -0.582 0.000 1.028) 1.181 3.909 ( -3.532 0.000 -3.606) 5.047 4.045 ( -4.561 0.000 -4.668) 6.526 4.077 ( 1.311 0.000 -4.785) 4.961 4.232 ( 1.710 0.000 2.911) 3.376 4.279 ( 1.485 0.000 0.208) 1.499 4.730 ( -9.586 0.000 4.045) 10.405 4.919 ( 10.848 0.000 8.169) 13.579 5.262 ( 4.174 0.000 9.089) 10.001 6.281 ( -8.411 0.000 1.047) 8.476 6.285 ( -6.066 0.000 8.033) 10.066 6.417 ( -6.044 0.000 3.020) 6.757 6.446 ( -1.656 0.000 12.516) 12.625 8.026 ( 2.913 0.000 6.339) 6.976 8.047 ( 2.104 0.000 5.494) 5.883 8.071 ( 4.849 0.000 0.085) 4.850 8.336 ( -2.898 0.000 -1.218) 3.144 15.461 ( 5.732 0.000 -1.464) 5.916 15.767 ( -2.702 0.000 -5.894) 6.484 16.571 ( 0.796 0.000 -1.461) 1.664 16.588 ( -0.365 0.000 -0.452) 0.581 ======================= Grid point 108 (40/60) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 5.567 0.000 5.854) 8.078 1.342 ( 1.224 0.000 4.327) 4.497 1.440 ( 1.425 0.000 6.315) 6.474 1.488 ( -2.416 0.000 3.353) 4.133 1.518 ( 1.951 0.000 1.531) 2.480 1.520 ( 1.203 0.000 2.856) 3.099 1.553 ( -1.370 0.000 1.553) 2.071 1.569 ( -0.802 0.000 3.634) 3.722 1.644 ( -1.969 0.000 1.758) 2.639 1.644 ( -0.298 0.000 0.130) 0.325 1.687 ( 1.090 0.000 1.752) 2.063 1.720 ( -1.829 0.000 1.103) 2.136 1.921 ( 3.462 0.000 -0.949) 3.590 1.935 ( 2.447 0.000 2.250) 3.324 2.018 ( 1.007 0.000 0.093) 1.011 2.057 ( -3.013 0.000 1.320) 3.289 2.180 ( 1.355 0.000 7.005) 7.135 2.200 ( -0.528 0.000 6.446) 6.468 2.465 ( 3.436 0.000 -4.898) 5.983 2.492 ( 2.195 0.000 -4.915) 5.383 2.556 ( -2.109 0.000 0.543) 2.178 2.569 ( -1.311 0.000 0.743) 1.507 2.695 ( 0.890 0.000 -0.428) 0.988 2.705 ( -0.392 0.000 -0.280) 0.482 2.775 ( 2.155 0.000 -0.612) 2.240 2.845 ( -3.779 0.000 -0.222) 3.786 2.930 ( 3.720 0.000 3.851) 5.354 2.952 ( 3.777 0.000 -2.593) 4.581 3.065 ( -4.958 0.000 3.136) 5.866 3.075 ( -4.679 0.000 -4.794) 6.699 3.205 ( 8.376 0.000 -2.842) 8.845 3.347 ( -4.803 0.000 -2.512) 5.420 3.379 ( 4.482 0.000 3.844) 5.905 3.436 ( 0.001 0.000 5.673) 5.673 3.612 ( 0.973 0.000 1.372) 1.682 3.653 ( -1.615 0.000 1.640) 2.302 3.685 ( 0.331 0.000 -6.159) 6.168 3.710 ( -1.649 0.000 -2.823) 3.270 3.771 ( -0.351 0.000 -0.423) 0.550 3.791 ( 4.141 0.000 -3.298) 5.294 3.835 ( -2.073 0.000 -2.200) 3.023 3.937 ( -6.384 0.000 -5.500) 8.427 4.149 ( 4.487 0.000 -0.863) 4.569 4.221 ( -2.454 0.000 1.820) 3.056 4.372 ( 6.988 0.000 1.225) 7.095 4.537 ( -9.435 0.000 3.114) 9.936 5.132 ( 9.973 0.000 9.253) 13.604 5.275 ( -3.524 0.000 9.792) 10.407 6.152 ( -4.036 0.000 1.631) 4.353 6.155 ( -3.849 0.000 0.938) 3.962 6.386 ( 0.614 0.000 10.040) 10.059 6.411 ( -1.686 0.000 11.589) 11.711 8.038 ( 0.400 0.000 7.819) 7.829 8.052 ( -0.788 0.000 7.792) 7.831 8.197 ( 5.704 0.000 -1.838) 5.993 8.283 ( -3.075 0.000 -2.269) 3.821 15.580 ( 6.024 0.000 -2.537) 6.536 15.690 ( -4.907 0.000 -4.132) 6.415 16.581 ( 0.229 0.000 -1.739) 1.754 16.583 ( -0.116 0.000 -1.163) 1.168 ======================= Grid point 112 (41/60) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 6.199 13.063) 14.460 1.091 ( 0.000 6.421 12.976) 14.478 1.332 ( 0.000 -6.119 7.930) 10.016 1.346 ( 0.000 -6.390 6.992) 9.472 1.510 ( 0.000 1.937 2.666) 3.295 1.513 ( 0.000 3.048 1.838) 3.560 1.585 ( 0.000 1.795 -3.050) 3.539 1.605 ( 0.000 2.549 -3.058) 3.981 1.665 ( 0.000 -1.043 -0.316) 1.089 1.682 ( 0.000 0.181 -0.818) 0.837 1.716 ( 0.000 4.916 11.620) 12.617 1.753 ( 0.000 3.472 1.366) 3.731 1.759 ( 0.000 -1.432 0.012) 1.432 1.824 ( 0.000 0.459 -0.554) 0.720 1.912 ( 0.000 -2.782 -3.910) 4.798 2.116 ( 0.000 -7.584 4.374) 8.755 2.119 ( 0.000 0.384 4.921) 4.936 2.169 ( 0.000 -1.951 3.511) 4.017 2.324 ( 0.000 -0.091 -5.095) 5.096 2.371 ( 0.000 -2.732 -2.720) 3.855 2.516 ( 0.000 3.406 0.521) 3.446 2.538 ( 0.000 0.921 -2.112) 2.304 2.571 ( 0.000 -1.174 1.805) 2.153 2.574 ( 0.000 0.689 -1.163) 1.352 2.706 ( 0.000 2.356 1.436) 2.759 2.858 ( 0.000 -6.273 -0.785) 6.322 2.978 ( 0.000 -0.769 -5.694) 5.746 3.007 ( 0.000 -3.502 -2.104) 4.085 3.097 ( 0.000 5.233 1.835) 5.545 3.210 ( 0.000 -1.286 0.118) 1.291 3.283 ( 0.000 -2.291 -1.180) 2.577 3.315 ( 0.000 -3.060 1.565) 3.437 3.453 ( 0.000 4.182 0.297) 4.193 3.482 ( 0.000 2.538 3.902) 4.655 3.531 ( 0.000 2.288 -2.320) 3.259 3.551 ( 0.000 0.425 0.274) 0.506 3.623 ( 0.000 2.079 5.293) 5.687 3.633 ( 0.000 2.246 -1.892) 2.937 3.727 ( 0.000 -1.437 -2.141) 2.579 3.787 ( 0.000 -2.494 0.808) 2.621 4.008 ( 0.000 1.936 -2.453) 3.125 4.135 ( 0.000 -1.768 -0.464) 1.828 4.144 ( 0.000 1.560 -4.070) 4.358 4.174 ( 0.000 -1.347 -0.943) 1.644 4.344 ( 0.000 1.152 1.451) 1.852 4.519 ( 0.000 -8.451 4.899) 9.768 5.071 ( 0.000 4.188 5.753) 7.116 5.072 ( 0.000 2.031 5.757) 6.105 6.356 ( 0.000 2.244 11.556) 11.772 6.458 ( 0.000 -2.131 14.184) 14.343 6.580 ( 0.000 2.333 0.418) 2.370 6.725 ( 0.000 -3.873 -1.200) 4.055 7.810 ( 0.000 1.692 0.789) 1.867 7.874 ( 0.000 -1.655 0.972) 1.919 8.122 ( 0.000 6.180 5.603) 8.341 8.389 ( 0.000 -6.147 1.977) 6.457 15.415 ( 0.000 8.830 -2.756) 9.250 15.742 ( 0.000 -5.884 -6.261) 8.592 16.550 ( 0.000 0.707 0.364) 0.795 16.590 ( 0.000 -1.051 0.258) 1.082 ======================= Grid point 113 (42/60) ======================= q-point: ( 0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 3.105 4.610 12.495) 13.676 1.148 ( 4.609 5.180 11.776) 13.665 1.349 ( 0.328 -6.529 7.103) 9.654 1.357 ( 2.441 -5.822 7.322) 9.667 1.508 ( -0.030 2.381 2.362) 3.354 1.529 ( 1.323 2.542 1.949) 3.466 1.586 ( -0.073 1.655 -2.460) 2.966 1.617 ( 1.029 1.146 -2.421) 2.869 1.644 ( -1.187 0.017 -0.257) 1.215 1.707 ( 0.779 -0.140 -0.410) 0.891 1.741 ( 0.137 2.747 1.633) 3.199 1.752 ( 0.138 -1.402 2.512) 2.880 1.758 ( 0.699 2.281 3.729) 4.427 1.818 ( 1.355 2.399 1.023) 2.939 1.928 ( 1.325 -2.492 -2.253) 3.611 2.114 ( 0.479 -3.201 4.548) 5.582 2.138 ( 1.171 -1.783 5.584) 5.977 2.181 ( 1.040 -1.405 3.656) 4.052 2.347 ( 2.201 0.107 -4.733) 5.221 2.392 ( 2.027 -1.886 -2.825) 3.956 2.502 ( 0.044 1.663 -1.051) 1.968 2.571 ( 1.479 -0.057 0.033) 1.481 2.594 ( 2.368 0.308 -0.290) 2.406 2.624 ( 3.730 -2.049 0.683) 4.310 2.726 ( 2.710 3.729 0.578) 4.646 2.871 ( 1.525 -2.178 -2.240) 3.477 2.974 ( 0.084 -0.591 -3.968) 4.012 3.004 ( -3.474 0.861 -1.479) 3.873 3.052 ( -1.826 -0.157 1.806) 2.573 3.156 ( -3.994 -3.531 0.857) 5.400 3.244 ( -3.759 -1.261 -0.406) 3.986 3.296 ( 0.357 -3.185 -1.240) 3.437 3.390 ( -5.290 4.519 4.438) 8.253 3.475 ( -0.451 2.710 -0.328) 2.767 3.561 ( 2.939 3.081 -0.539) 4.292 3.592 ( 2.151 0.807 -0.267) 2.313 3.648 ( 1.405 0.842 2.089) 2.654 3.699 ( 4.895 0.736 -0.785) 5.012 3.743 ( 0.723 -1.922 -2.320) 3.098 3.803 ( 2.050 -1.756 1.187) 2.949 3.983 ( -2.479 2.894 -2.272) 4.437 4.097 ( -2.851 -0.109 -3.625) 4.613 4.123 ( -3.136 -0.132 -3.346) 4.588 4.177 ( 0.823 -3.339 1.484) 3.746 4.320 ( -0.832 3.802 1.005) 4.020 4.584 ( 4.607 -9.972 4.744) 11.965 5.015 ( -2.352 7.594 5.798) 9.840 5.149 ( 4.561 -0.482 7.360) 8.672 6.346 ( -1.186 1.825 11.513) 11.717 6.448 ( -1.045 -2.275 13.733) 13.960 6.480 ( -8.414 1.980 0.574) 8.663 6.598 ( -10.805 -3.148 -0.779) 11.282 7.895 ( 7.149 1.103 1.118) 7.320 7.941 ( 5.306 -1.529 2.653) 6.127 8.118 ( -0.307 5.829 4.700) 7.494 8.356 ( -2.846 -5.265 1.439) 6.155 15.441 ( 2.548 7.745 -2.485) 8.523 15.743 ( -0.179 -5.780 -6.253) 8.517 16.559 ( 0.789 0.671 -0.299) 1.078 16.590 ( -0.043 -0.659 -0.107) 0.669 ======================= Grid point 114 (43/60) ======================= q-point: ( 0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 4.865 2.745 9.574) 11.084 1.262 ( 6.308 2.948 9.017) 11.392 1.366 ( 1.709 -5.445 6.769) 8.854 1.422 ( 3.770 -4.696 5.780) 8.347 1.512 ( 0.239 2.229 1.955) 2.974 1.548 ( -0.180 1.506 1.458) 2.104 1.572 ( -1.168 0.630 0.935) 1.623 1.603 ( -2.450 -0.697 0.476) 2.591 1.644 ( 0.679 0.852 -0.441) 1.175 1.689 ( -1.468 0.468 0.430) 1.600 1.719 ( -2.321 0.929 0.785) 2.620 1.748 ( -0.165 0.479 -0.141) 0.526 1.794 ( 3.249 -1.537 -0.553) 3.636 1.877 ( 2.018 -1.807 -0.213) 2.717 1.980 ( 4.556 2.999 2.923) 6.189 2.132 ( 0.996 -0.372 4.468) 4.593 2.162 ( 1.227 0.304 6.155) 6.283 2.198 ( 0.426 -0.110 4.786) 4.806 2.405 ( 3.422 0.769 -4.201) 5.473 2.441 ( 2.694 -0.125 -3.718) 4.593 2.528 ( 2.296 -1.318 -0.073) 2.649 2.570 ( -1.096 -2.158 -0.407) 2.454 2.651 ( 2.347 -0.505 -0.549) 2.462 2.672 ( 0.685 -2.141 -0.339) 2.273 2.814 ( 4.765 4.658 0.443) 6.678 2.877 ( -6.018 2.026 -0.146) 6.351 2.924 ( 2.925 2.864 -3.180) 5.184 2.971 ( -4.710 0.369 3.402) 5.821 3.036 ( 5.691 -1.216 -4.192) 7.172 3.122 ( -1.978 -4.289 0.753) 4.783 3.208 ( 1.736 -2.759 -0.753) 3.345 3.278 ( -5.628 5.248 3.431) 8.425 3.317 ( 1.273 -4.407 -0.540) 4.619 3.452 ( -2.222 -0.625 1.499) 2.752 3.597 ( 1.058 0.784 -0.100) 1.320 3.650 ( 2.432 0.719 -1.643) 3.022 3.674 ( 1.715 1.420 -3.072) 3.794 3.727 ( 0.409 1.558 -1.729) 2.363 3.781 ( 0.602 -1.166 -0.669) 1.473 3.834 ( -0.446 0.997 1.635) 1.966 3.917 ( -3.795 2.878 -1.392) 4.962 4.040 ( -4.021 -0.601 -3.816) 5.576 4.057 ( -0.183 -1.168 -4.815) 4.958 4.198 ( 0.589 -4.187 2.525) 4.924 4.339 ( 2.900 6.463 0.682) 7.117 4.633 ( -0.968 -8.235 4.005) 9.208 5.007 ( 2.510 7.215 7.863) 10.963 5.229 ( 2.608 -3.702 8.959) 10.039 6.266 ( -7.071 0.661 3.836) 8.072 6.325 ( -7.878 1.533 2.586) 8.433 6.399 ( -3.262 -1.383 7.506) 8.300 6.434 ( -2.482 -1.217 11.014) 11.356 8.021 ( 2.808 -0.212 6.498) 7.082 8.034 ( 4.511 -0.700 4.363) 6.315 8.123 ( 1.595 4.564 0.933) 4.924 8.301 ( -2.192 -3.703 -0.871) 4.391 15.510 ( 4.229 5.133 -2.317) 7.043 15.726 ( -1.675 -4.465 -5.354) 7.169 16.575 ( 0.637 0.416 -1.437) 1.626 16.587 ( -0.191 -0.102 -0.753) 0.783 ======================= Grid point 115 (44/60) ======================= q-point: ( 0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 4.991 1.581 5.544) 7.625 1.346 ( 0.684 0.043 3.884) 3.944 1.433 ( 4.484 -0.577 6.610) 8.008 1.476 ( 0.266 -1.556 3.641) 3.968 1.500 ( -1.070 0.307 3.040) 3.237 1.520 ( -0.480 -1.574 2.587) 3.066 1.551 ( -0.442 -0.075 2.919) 2.953 1.567 ( -1.945 -0.240 3.160) 3.718 1.642 ( -0.753 -0.111 1.613) 1.783 1.644 ( -1.739 0.168 2.243) 2.844 1.710 ( 0.975 2.088 0.183) 2.311 1.734 ( -1.186 1.294 -0.264) 1.775 1.862 ( 2.861 -3.176 -1.878) 4.669 1.892 ( -0.223 -4.191 -1.727) 4.539 2.076 ( 4.182 5.573 2.935) 7.561 2.132 ( -1.384 4.144 2.767) 5.171 2.184 ( 0.901 0.471 7.076) 7.149 2.197 ( -0.436 -0.244 6.871) 6.889 2.470 ( 2.835 0.640 -5.091) 5.862 2.493 ( 1.776 -0.032 -5.122) 5.421 2.545 ( -0.533 -0.770 0.297) 0.982 2.562 ( -0.082 -1.263 1.885) 2.271 2.668 ( -0.059 -2.099 -1.565) 2.619 2.672 ( -0.202 -2.139 -1.742) 2.766 2.792 ( -0.913 0.638 -0.220) 1.135 2.833 ( -3.643 -1.280 0.929) 3.972 2.941 ( 3.739 2.807 1.600) 4.941 2.993 ( 0.460 2.276 0.036) 2.322 3.085 ( 0.505 4.189 -1.636) 4.526 3.151 ( -2.962 4.294 -0.840) 5.284 3.202 ( 6.189 0.950 -2.135) 6.615 3.281 ( 3.406 -6.531 4.056) 8.409 3.324 ( -1.203 -4.173 -0.683) 4.396 3.379 ( -4.845 -5.098 3.967) 8.075 3.631 ( 2.714 1.996 -1.278) 3.603 3.684 ( 0.341 1.231 -3.758) 3.969 3.685 ( -0.335 0.221 -5.493) 5.508 3.723 ( -1.738 0.499 0.036) 1.809 3.758 ( -0.652 -1.514 -0.745) 1.809 3.814 ( -3.462 -2.140 -1.623) 4.382 3.866 ( 3.065 7.062 -2.053) 7.968 3.959 ( -4.611 3.828 -3.450) 6.915 4.111 ( 4.182 -3.982 -1.354) 5.931 4.181 ( -2.392 -4.355 1.233) 5.119 4.429 ( 5.806 5.545 2.064) 8.289 4.552 ( -6.033 0.824 3.401) 6.974 5.109 ( 6.672 -1.428 9.059) 11.342 5.222 ( -3.583 -5.329 9.480) 11.451 6.163 ( -2.141 1.971 0.981) 3.071 6.189 ( -4.495 2.043 0.525) 4.965 6.382 ( 0.371 -0.397 11.333) 11.346 6.400 ( -1.361 -1.102 12.215) 12.340 8.046 ( 0.682 0.817 7.862) 7.933 8.060 ( -0.614 0.640 7.751) 7.801 8.196 ( 4.302 0.229 -2.057) 4.774 8.262 ( -2.311 -2.186 -2.180) 3.856 15.598 ( 4.381 1.861 -2.770) 5.507 15.676 ( -3.321 -1.586 -3.880) 5.348 16.582 ( 0.145 0.132 -1.749) 1.760 16.584 ( -0.112 0.067 -1.376) 1.382 ======================= Grid point 119 (45/60) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 0.000 -0.953 9.782) 9.828 1.207 ( 0.000 0.953 9.782) 9.828 1.224 ( 0.000 -0.123 11.617) 11.617 1.224 ( 0.000 0.123 11.617) 11.617 1.533 ( 0.000 -0.532 1.167) 1.282 1.533 ( 0.000 0.532 1.167) 1.282 1.623 ( 0.000 -1.841 -2.157) 2.836 1.623 ( 0.000 1.841 -2.157) 2.836 1.666 ( 0.000 -2.028 0.079) 2.030 1.666 ( 0.000 2.028 0.079) 2.030 1.766 ( 0.000 -1.368 0.782) 1.576 1.766 ( 0.000 1.368 0.782) 1.576 1.810 ( 0.000 -2.255 -0.935) 2.441 1.810 ( 0.000 2.255 -0.935) 2.441 1.947 ( 0.000 -8.796 4.317) 9.798 1.947 ( 0.000 8.796 4.317) 9.798 2.135 ( 0.000 -1.533 5.262) 5.481 2.135 ( 0.000 1.533 5.262) 5.481 2.333 ( 0.000 -1.289 -4.237) 4.429 2.333 ( 0.000 1.289 -4.237) 4.429 2.548 ( 0.000 -0.173 0.001) 0.173 2.548 ( 0.000 0.173 0.001) 0.173 2.575 ( 0.000 -1.240 0.261) 1.267 2.575 ( 0.000 1.240 0.261) 1.267 2.761 ( 0.000 -4.240 -0.196) 4.244 2.761 ( 0.000 4.240 -0.196) 4.244 2.969 ( 0.000 -0.410 -4.954) 4.971 2.969 ( 0.000 0.410 -4.954) 4.971 3.175 ( 0.000 -3.081 2.349) 3.874 3.175 ( 0.000 3.081 2.349) 3.874 3.273 ( 0.000 -1.217 -0.304) 1.254 3.273 ( 0.000 1.217 -0.304) 1.254 3.493 ( 0.000 -0.645 4.515) 4.561 3.493 ( 0.000 0.645 4.515) 4.561 3.555 ( 0.000 -0.220 -1.986) 1.998 3.555 ( 0.000 0.220 -1.986) 1.998 3.679 ( 0.000 -3.323 -0.884) 3.438 3.679 ( 0.000 3.323 -0.884) 3.438 3.714 ( 0.000 -5.136 -0.875) 5.210 3.714 ( 0.000 5.136 -0.875) 5.210 4.071 ( 0.000 -4.483 0.601) 4.524 4.071 ( 0.000 4.483 0.601) 4.524 4.163 ( 0.000 -0.480 -3.331) 3.365 4.163 ( 0.000 0.480 -3.331) 3.365 4.394 ( 0.000 -4.919 2.783) 5.652 4.394 ( 0.000 4.919 2.783) 5.652 5.102 ( 0.000 -0.619 5.972) 6.004 5.102 ( 0.000 0.619 5.972) 6.004 6.408 ( 0.000 -3.241 12.732) 13.138 6.408 ( 0.000 3.241 12.732) 13.138 6.644 ( 0.000 -4.587 -0.460) 4.610 6.644 ( 0.000 4.587 -0.460) 4.610 7.843 ( 0.000 -1.837 1.442) 2.335 7.843 ( 0.000 1.837 1.442) 2.335 8.255 ( 0.000 -8.119 3.859) 8.990 8.255 ( 0.000 8.119 3.859) 8.990 15.595 ( 0.000 -10.104 -5.644) 11.573 15.595 ( 0.000 10.104 -5.644) 11.573 16.568 ( 0.000 -1.230 0.447) 1.309 16.568 ( 0.000 1.230 0.447) 1.309 ======================= Grid point 121 (46/60) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 1.198 -6.723 9.985) 12.096 1.218 ( 1.198 6.723 9.985) 12.096 1.253 ( 2.998 -5.221 10.315) 11.943 1.253 ( 2.998 5.221 10.315) 11.943 1.540 ( 0.586 -1.037 1.402) 1.840 1.540 ( 0.586 1.037 1.402) 1.840 1.615 ( -0.780 -1.182 -1.859) 2.337 1.615 ( -0.780 1.182 -1.859) 2.337 1.676 ( 0.541 -2.985 0.318) 3.050 1.676 ( 0.541 2.985 0.318) 3.050 1.749 ( -1.113 -1.293 0.017) 1.706 1.749 ( -1.113 1.293 0.017) 1.706 1.814 ( 0.031 -3.267 -1.730) 3.697 1.814 ( 0.031 3.267 -1.730) 3.697 1.987 ( 3.745 -8.123 5.518) 10.510 1.987 ( 3.745 8.123 5.518) 10.510 2.151 ( 1.455 -1.602 5.067) 5.510 2.151 ( 1.455 1.602 5.067) 5.510 2.359 ( 2.561 -1.387 -3.667) 4.682 2.359 ( 2.561 1.387 -3.667) 4.682 2.545 ( -0.827 -2.591 -0.525) 2.770 2.545 ( -0.827 2.591 -0.525) 2.770 2.600 ( 2.765 -0.653 -0.024) 2.841 2.600 ( 2.765 0.653 -0.024) 2.841 2.809 ( 4.376 -4.933 -0.128) 6.595 2.809 ( 4.376 4.933 -0.128) 6.595 2.977 ( 0.891 -1.491 -4.241) 4.583 2.977 ( 0.891 1.491 -4.241) 4.583 3.098 ( -6.633 -3.282 2.283) 7.745 3.098 ( -6.633 3.282 2.283) 7.745 3.250 ( -1.335 -1.786 -1.188) 2.527 3.250 ( -1.335 1.786 -1.188) 2.527 3.461 ( -2.946 -3.191 4.827) 6.494 3.461 ( -2.946 3.191 4.827) 6.494 3.601 ( 2.418 -1.065 -1.526) 3.051 3.601 ( 2.418 1.065 -1.526) 3.051 3.689 ( 1.507 -3.295 -2.202) 4.240 3.689 ( 1.507 3.295 -2.202) 4.240 3.747 ( 2.832 -3.450 -0.727) 4.522 3.747 ( 2.832 3.450 -0.727) 4.522 4.065 ( -1.478 -4.816 0.504) 5.063 4.065 ( -1.478 4.816 0.504) 5.063 4.122 ( -2.672 -0.748 -2.771) 3.921 4.122 ( -2.672 0.748 -2.771) 3.921 4.425 ( 2.513 -7.595 2.361) 8.341 4.425 ( 2.513 7.595 2.361) 8.341 5.116 ( 1.182 -3.604 6.842) 7.823 5.116 ( 1.182 3.604 6.842) 7.823 6.394 ( -1.564 -3.301 12.222) 12.756 6.394 ( -1.564 3.301 12.222) 12.756 6.533 ( -9.165 -3.688 0.221) 9.881 6.533 ( -9.165 3.688 0.221) 9.881 7.917 ( 6.029 -1.260 2.469) 6.636 7.917 ( 6.029 1.260 2.469) 6.636 8.239 ( -1.366 -7.235 2.921) 7.921 8.239 ( -1.366 7.235 2.921) 7.921 15.603 ( 0.745 -9.342 -5.060) 10.650 15.603 ( 0.745 9.342 -5.060) 10.650 16.574 ( 0.519 -0.965 -0.219) 1.117 16.574 ( 0.519 0.965 -0.219) 1.117 ======================= Grid point 123 (47/60) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 3.035 -4.908 8.033) 9.891 1.260 ( 3.035 4.908 8.033) 9.891 1.338 ( 5.340 -4.253 8.404) 10.828 1.338 ( 5.340 4.253 8.404) 10.828 1.548 ( -0.373 -1.479 1.849) 2.397 1.548 ( -0.373 1.479 1.849) 2.397 1.585 ( -2.124 -0.871 -0.063) 2.296 1.585 ( -2.124 0.871 -0.063) 2.296 1.670 ( -1.030 -1.858 1.487) 2.593 1.670 ( -1.030 1.858 1.487) 2.593 1.743 ( 0.237 -1.805 -0.438) 1.873 1.743 ( 0.237 1.805 -0.438) 1.873 1.814 ( 0.513 -3.534 -3.116) 4.739 1.814 ( 0.513 3.534 -3.116) 4.739 2.075 ( 4.550 -5.286 6.009) 9.206 2.075 ( 4.550 5.286 6.009) 9.206 2.183 ( 1.448 -1.487 5.089) 5.496 2.183 ( 1.448 1.487 5.089) 5.496 2.425 ( 3.720 -1.389 -3.105) 5.040 2.425 ( 3.720 1.389 -3.105) 5.040 2.531 ( -0.289 -1.673 -1.314) 2.147 2.531 ( -0.289 1.673 -1.314) 2.147 2.647 ( 1.249 -0.465 -0.770) 1.540 2.647 ( 1.249 0.465 -0.770) 1.540 2.886 ( -0.466 -2.309 1.439) 2.760 2.886 ( -0.466 2.309 1.439) 2.760 2.968 ( -0.980 -3.128 -0.938) 3.409 2.968 ( -0.980 3.128 -0.938) 3.409 3.036 ( 3.840 -3.252 -1.624) 5.287 3.036 ( 3.840 3.252 -1.624) 5.287 3.232 ( -0.414 -4.148 -0.201) 4.173 3.232 ( -0.414 4.148 -0.201) 4.173 3.384 ( -4.621 -5.673 3.470) 8.098 3.384 ( -4.621 5.673 3.470) 8.098 3.630 ( 1.337 -2.063 -2.437) 3.462 3.630 ( 1.337 2.063 -2.437) 3.462 3.716 ( 0.197 -2.873 -3.796) 4.764 3.716 ( 0.197 2.873 -3.796) 4.764 3.807 ( 2.110 -3.119 0.862) 3.863 3.807 ( 2.110 3.119 0.862) 3.863 3.991 ( -3.790 -3.927 -2.682) 6.082 3.991 ( -3.790 3.927 -2.682) 6.082 4.104 ( -0.286 -5.291 -0.193) 5.303 4.104 ( -0.286 5.291 -0.193) 5.303 4.479 ( 2.760 -8.645 2.531) 9.421 4.479 ( 2.760 8.645 2.531) 9.421 5.134 ( 0.284 -6.642 8.401) 10.713 5.134 ( 0.284 6.642 8.401) 10.713 6.304 ( -7.279 -2.924 2.081) 8.116 6.304 ( -7.279 2.924 2.081) 8.116 6.406 ( -2.324 -1.711 10.560) 10.948 6.406 ( -2.324 1.711 10.560) 10.948 8.023 ( 3.786 -0.456 5.605) 6.779 8.023 ( 3.786 0.456 5.605) 6.779 8.216 ( -0.545 -5.455 -0.033) 5.482 8.216 ( -0.545 5.455 -0.033) 5.482 15.622 ( 1.043 -6.685 -3.988) 7.854 15.622 ( 1.043 6.685 -3.988) 7.854 16.583 ( 0.232 -0.399 -1.230) 1.314 16.583 ( 0.232 0.399 -1.230) 1.314 ======================= Grid point 125 (48/60) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 2.841 -2.144 4.531) 5.762 1.325 ( 2.841 2.144 4.531) 5.762 1.443 ( 4.064 -1.811 5.383) 6.983 1.443 ( 4.064 1.811 5.383) 6.983 1.506 ( -2.016 -0.267 3.510) 4.056 1.506 ( -2.016 0.267 3.510) 4.056 1.554 ( -1.847 -0.792 3.244) 3.816 1.554 ( -1.847 0.792 3.244) 3.816 1.645 ( -1.011 -0.191 2.173) 2.404 1.645 ( -1.011 0.191 2.173) 2.404 1.743 ( -0.105 -0.977 -0.365) 1.048 1.743 ( -0.105 0.977 -0.365) 1.048 1.838 ( 1.197 -1.145 -3.538) 3.907 1.838 ( 1.197 1.145 -3.538) 3.907 2.151 ( 2.828 -1.999 4.787) 5.909 2.151 ( 2.828 1.999 4.787) 5.909 2.195 ( -0.440 -0.488 6.366) 6.399 2.195 ( -0.440 0.488 6.366) 6.399 2.486 ( 1.819 -0.882 -5.445) 5.808 2.486 ( 1.819 0.882 -5.445) 5.808 2.539 ( 0.809 -0.517 1.312) 1.626 2.539 ( 0.809 0.517 1.312) 1.626 2.649 ( -0.421 -0.181 -2.227) 2.273 2.649 ( -0.421 0.181 -2.227) 2.273 2.807 ( -3.404 -1.295 0.535) 3.681 2.807 ( -3.404 1.295 0.535) 3.681 3.001 ( 1.310 -2.292 0.731) 2.739 3.001 ( 1.310 2.292 0.731) 2.739 3.156 ( 6.522 -3.015 -1.564) 7.353 3.156 ( 6.522 3.015 -1.564) 7.353 3.233 ( 0.128 -3.531 3.449) 4.937 3.233 ( 0.128 3.531 3.449) 4.937 3.287 ( -4.829 -5.359 -0.174) 7.216 3.287 ( -4.829 5.359 -0.174) 7.216 3.670 ( 2.356 -1.942 -2.590) 4.004 3.670 ( 2.356 1.942 -2.590) 4.004 3.703 ( -0.229 -1.519 -5.526) 5.736 3.703 ( -0.229 1.519 -5.526) 5.736 3.767 ( -4.776 -2.510 -0.212) 5.399 3.767 ( -4.776 2.510 -0.212) 5.399 3.996 ( 3.027 -6.003 -0.464) 6.739 3.996 ( 3.027 6.003 -0.464) 6.739 4.081 ( -2.090 -5.774 -1.230) 6.263 4.081 ( -2.090 5.774 -1.230) 6.263 4.526 ( 1.616 -4.119 3.276) 5.506 4.526 ( 1.616 4.119 3.276) 5.506 5.127 ( -0.602 -3.918 9.025) 9.857 5.127 ( -0.602 3.918 9.025) 9.857 6.199 ( -2.666 -1.209 -0.085) 2.928 6.199 ( -2.666 1.209 -0.085) 2.928 6.382 ( -0.562 -0.631 13.022) 13.049 6.382 ( -0.562 0.631 13.022) 13.049 8.061 ( 0.552 -0.623 7.793) 7.838 8.061 ( 0.552 0.623 7.793) 7.838 8.218 ( 0.385 -2.246 -2.169) 3.146 8.218 ( 0.385 2.246 -2.169) 3.146 15.638 ( 0.501 -2.417 -3.315) 4.133 15.638 ( 0.501 2.417 -3.315) 4.133 16.584 ( -0.023 -0.068 -1.673) 1.675 16.584 ( -0.023 0.068 -1.673) 1.675 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 0.000 0.000 10.474) 10.474 1.277 ( 0.000 0.000 10.766) 10.766 1.452 ( 0.000 0.000 0.653) 0.653 1.457 ( 0.000 0.000 -6.791) 6.791 1.460 ( 0.000 0.000 -7.085) 7.085 1.497 ( 0.000 0.000 2.115) 2.115 1.537 ( 0.000 0.000 3.102) 3.102 1.586 ( 0.000 0.000 4.377) 4.377 1.655 ( 0.000 0.000 -2.006) 2.006 1.672 ( 0.000 0.000 -0.001) 0.001 1.732 ( 0.000 0.000 0.762) 0.762 1.763 ( 0.000 0.000 -1.204) 1.204 1.797 ( 0.000 0.000 -1.052) 1.052 1.864 ( 0.000 0.000 -2.622) 2.622 1.896 ( 0.000 0.000 5.576) 5.576 2.182 ( 0.000 0.000 1.760) 1.760 2.193 ( 0.000 0.000 -0.219) 0.219 2.231 ( 0.000 0.000 0.625) 0.625 2.259 ( 0.000 0.000 -1.498) 1.498 2.416 ( 0.000 0.000 1.132) 1.132 2.476 ( 0.000 0.000 -1.381) 1.381 2.495 ( 0.000 0.000 1.803) 1.803 2.552 ( 0.000 0.000 -0.476) 0.476 2.620 ( 0.000 0.000 -0.023) 0.023 2.709 ( 0.000 0.000 0.828) 0.828 2.885 ( 0.000 0.000 -2.743) 2.743 2.961 ( 0.000 0.000 0.009) 0.009 3.025 ( 0.000 0.000 0.584) 0.584 3.041 ( 0.000 0.000 -0.355) 0.355 3.208 ( 0.000 0.000 -0.459) 0.459 3.312 ( 0.000 0.000 -1.925) 1.925 3.322 ( 0.000 0.000 -0.577) 0.577 3.358 ( 0.000 0.000 -1.054) 1.054 3.429 ( 0.000 0.000 0.439) 0.439 3.553 ( 0.000 0.000 1.950) 1.950 3.583 ( 0.000 0.000 -1.291) 1.291 3.596 ( 0.000 0.000 1.630) 1.630 3.695 ( 0.000 0.000 -1.395) 1.395 3.744 ( 0.000 0.000 4.412) 4.412 3.843 ( 0.000 0.000 1.064) 1.064 3.923 ( 0.000 0.000 -2.396) 2.396 4.050 ( 0.000 0.000 -2.343) 2.343 4.111 ( 0.000 0.000 -1.036) 1.036 4.204 ( 0.000 0.000 0.219) 0.219 4.335 ( 0.000 0.000 -0.537) 0.537 4.709 ( 0.000 0.000 2.372) 2.372 5.096 ( 0.000 0.000 2.479) 2.479 5.133 ( 0.000 0.000 2.256) 2.256 6.501 ( 0.000 0.000 4.546) 4.546 6.573 ( 0.000 0.000 0.332) 0.332 6.696 ( 0.000 0.000 5.913) 5.913 6.748 ( 0.000 0.000 -0.209) 0.209 7.797 ( 0.000 0.000 0.132) 0.132 7.889 ( 0.000 0.000 -0.118) 0.118 8.156 ( 0.000 0.000 2.375) 2.375 8.460 ( 0.000 0.000 0.320) 0.320 15.320 ( 0.000 0.000 -0.233) 0.233 15.711 ( 0.000 0.000 -2.193) 2.193 16.548 ( 0.000 0.000 0.107) 0.107 16.605 ( 0.000 0.000 0.219) 0.219 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 2.237 0.000 9.997) 10.244 1.323 ( 3.848 0.000 9.863) 10.587 1.456 ( 1.331 0.000 -2.037) 2.433 1.484 ( 1.915 0.000 -3.839) 4.290 1.491 ( 3.185 0.000 -6.023) 6.814 1.510 ( 1.151 0.000 1.738) 2.084 1.557 ( 2.004 0.000 3.178) 3.757 1.575 ( -1.040 0.000 4.401) 4.522 1.653 ( -0.285 0.000 0.197) 0.346 1.687 ( 0.927 0.000 -1.283) 1.583 1.722 ( -1.056 0.000 0.533) 1.182 1.728 ( -1.490 0.000 -2.913) 3.272 1.788 ( -0.927 0.000 -0.950) 1.327 1.910 ( 3.424 0.000 -1.488) 3.733 1.911 ( 1.384 0.000 4.654) 4.855 2.188 ( 0.169 0.000 1.713) 1.721 2.205 ( 1.177 0.000 0.478) 1.271 2.253 ( 1.819 0.000 1.180) 2.168 2.281 ( 2.002 0.000 -1.310) 2.392 2.369 ( -1.874 0.000 -0.909) 2.083 2.516 ( 2.236 0.000 1.796) 2.868 2.565 ( 5.773 0.000 0.549) 5.799 2.581 ( 2.799 0.000 -0.463) 2.838 2.664 ( 4.174 0.000 -0.642) 4.223 2.707 ( -0.161 0.000 0.938) 0.952 2.862 ( -5.584 0.000 -1.461) 5.772 2.903 ( 2.094 0.000 -2.447) 3.221 2.948 ( -6.340 0.000 -0.265) 6.345 3.128 ( 0.389 0.000 2.493) 2.523 3.170 ( 0.974 0.000 -1.818) 2.062 3.289 ( -7.339 0.000 0.373) 7.349 3.330 ( -0.146 0.000 -2.554) 2.558 3.339 ( 2.112 0.000 -0.070) 2.113 3.384 ( -0.504 0.000 1.226) 1.326 3.540 ( 0.852 0.000 1.996) 2.170 3.588 ( 0.680 0.000 -1.070) 1.267 3.646 ( -2.736 0.000 -1.635) 3.187 3.743 ( 9.291 0.000 2.347) 9.583 3.796 ( 1.918 0.000 2.701) 3.313 3.844 ( 0.275 0.000 1.352) 1.379 3.879 ( -3.353 0.000 -3.409) 4.781 4.008 ( -3.930 0.000 -3.110) 5.012 4.071 ( -3.938 0.000 -1.493) 4.212 4.237 ( 2.172 0.000 1.521) 2.651 4.287 ( -2.627 0.000 -1.098) 2.848 4.820 ( 9.490 0.000 2.640) 9.851 4.968 ( -8.004 0.000 1.852) 8.215 5.261 ( 7.558 0.000 3.040) 8.147 6.472 ( -8.730 0.000 0.257) 8.734 6.503 ( 0.091 0.000 4.916) 4.917 6.614 ( -11.651 0.000 -0.439) 11.660 6.680 ( -1.575 0.000 5.709) 5.922 7.885 ( 7.507 0.000 -0.005) 7.507 7.977 ( 7.448 0.000 0.312) 7.455 8.150 ( -0.515 0.000 2.393) 2.448 8.417 ( -4.041 0.000 0.303) 4.052 15.353 ( 3.272 0.000 -0.327) 3.288 15.708 ( -0.427 0.000 -2.228) 2.268 16.549 ( 0.144 0.000 -0.064) 0.157 16.599 ( -0.600 0.000 0.155) 0.619 ======================= Grid point 142 (51/60) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 1.436 0.000 6.160) 6.325 1.394 ( 2.664 0.000 5.421) 6.041 1.497 ( 2.326 0.000 0.487) 2.377 1.522 ( 1.550 0.000 -1.952) 2.492 1.530 ( 0.456 0.000 2.092) 2.141 1.551 ( 0.621 0.000 3.169) 3.229 1.580 ( 3.155 0.000 -2.508) 4.030 1.609 ( 2.711 0.000 2.458) 3.660 1.624 ( -2.106 0.000 0.504) 2.165 1.690 ( -2.205 0.000 -0.043) 2.205 1.690 ( 0.659 0.000 0.600) 0.891 1.764 ( -1.371 0.000 -0.424) 1.435 1.773 ( 4.889 0.000 -3.665) 6.110 1.944 ( 1.658 0.000 2.463) 2.969 1.976 ( 3.066 0.000 -0.442) 3.097 2.164 ( -2.754 0.000 1.635) 3.203 2.241 ( 2.226 0.000 1.711) 2.807 2.278 ( 0.422 0.000 1.830) 1.878 2.328 ( 2.510 0.000 -1.400) 2.874 2.375 ( 2.362 0.000 -1.827) 2.986 2.576 ( 3.197 0.000 1.375) 3.480 2.616 ( -2.124 0.000 1.096) 2.390 2.650 ( 3.369 0.000 -0.112) 3.371 2.708 ( -0.151 0.000 -0.308) 0.343 2.750 ( 3.293 0.000 -0.795) 3.387 2.823 ( 3.518 0.000 -0.363) 3.536 2.828 ( -3.964 0.000 -2.194) 4.530 2.993 ( 7.333 0.000 -1.356) 7.457 3.034 ( -5.651 0.000 2.396) 6.138 3.112 ( -7.307 0.000 -2.613) 7.760 3.297 ( -6.782 0.000 3.666) 7.709 3.309 ( 6.663 0.000 1.145) 6.761 3.332 ( -0.058 0.000 -2.108) 2.109 3.414 ( 5.419 0.000 0.579) 5.450 3.591 ( -0.452 0.000 -2.067) 2.116 3.605 ( 0.735 0.000 -1.618) 1.777 3.620 ( 3.274 0.000 0.204) 3.280 3.751 ( -4.751 0.000 0.377) 4.765 3.818 ( -1.184 0.000 2.709) 2.956 3.843 ( -1.570 0.000 -2.256) 2.748 3.854 ( -4.482 0.000 2.456) 5.111 3.963 ( -6.236 0.000 -2.817) 6.843 3.991 ( 6.519 0.000 -3.236) 7.278 4.265 ( 2.948 0.000 0.278) 2.961 4.285 ( 0.324 0.000 0.618) 0.697 4.786 ( -10.271 0.000 1.395) 10.366 5.037 ( 11.804 0.000 3.163) 12.220 5.396 ( 5.105 0.000 3.656) 6.279 6.289 ( -8.559 0.000 0.131) 8.560 6.345 ( -12.670 0.000 0.502) 12.680 6.523 ( 0.936 0.000 4.169) 4.273 6.639 ( -2.376 0.000 5.340) 5.844 8.043 ( 7.564 0.000 -0.390) 7.574 8.118 ( 5.566 0.000 1.734) 5.830 8.142 ( -0.180 0.000 2.576) 2.583 8.321 ( -5.027 0.000 -0.363) 5.040 15.440 ( 5.125 0.000 -0.576) 5.157 15.687 ( -1.802 0.000 -2.025) 2.711 16.553 ( 0.226 0.000 -0.394) 0.454 16.584 ( -0.831 0.000 -0.043) 0.832 ======================= Grid point 143 (52/60) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 2.123 0.000 2.911) 3.603 1.409 ( -1.201 0.000 1.957) 2.296 1.538 ( 1.352 0.000 1.210) 1.815 1.541 ( 0.556 0.000 2.862) 2.915 1.541 ( 0.779 0.000 0.720) 1.061 1.564 ( -0.340 0.000 1.331) 1.374 1.579 ( 0.663 0.000 0.768) 1.015 1.628 ( -2.413 0.000 1.437) 2.809 1.645 ( 1.589 0.000 0.068) 1.590 1.654 ( 0.195 0.000 0.378) 0.426 1.711 ( 1.249 0.000 0.785) 1.475 1.737 ( -1.346 0.000 0.231) 1.366 1.886 ( 5.563 0.000 -1.837) 5.858 1.957 ( -1.080 0.000 0.203) 1.099 2.030 ( 2.550 0.000 0.750) 2.658 2.092 ( -3.849 0.000 1.626) 4.179 2.278 ( 1.117 0.000 2.424) 2.669 2.283 ( 0.243 0.000 1.723) 1.740 2.380 ( 2.847 0.000 -2.692) 3.918 2.418 ( 0.387 0.000 -1.844) 1.884 2.560 ( -1.075 0.000 -0.130) 1.083 2.591 ( -2.210 0.000 0.703) 2.319 2.688 ( 0.642 0.000 -0.299) 0.708 2.697 ( -0.548 0.000 -0.484) 0.731 2.782 ( 3.539 0.000 1.675) 3.915 2.869 ( 5.176 0.000 -4.015) 6.550 2.876 ( -3.663 0.000 3.110) 4.805 2.977 ( -4.821 0.000 -4.501) 6.595 2.999 ( 4.524 0.000 2.178) 5.021 3.146 ( -7.380 0.000 3.027) 7.977 3.168 ( 8.268 0.000 -0.903) 8.317 3.297 ( -3.728 0.000 -1.502) 4.019 3.453 ( 7.057 0.000 2.370) 7.444 3.527 ( 3.557 0.000 1.798) 3.986 3.582 ( -1.522 0.000 -0.564) 1.623 3.595 ( -2.228 0.000 -2.716) 3.513 3.628 ( 0.634 0.000 -1.750) 1.861 3.738 ( -5.475 0.000 1.601) 5.704 3.742 ( 4.001 0.000 -0.996) 4.123 3.780 ( -2.099 0.000 1.276) 2.457 3.796 ( -2.387 0.000 -1.360) 2.747 3.836 ( -5.500 0.000 -4.136) 6.881 4.144 ( 7.111 0.000 0.152) 7.113 4.253 ( -3.635 0.000 1.019) 3.775 4.381 ( 8.232 0.000 -0.020) 8.232 4.573 ( -10.720 0.000 0.747) 10.746 5.266 ( 10.684 0.000 3.610) 11.277 5.419 ( -3.591 0.000 3.912) 5.311 6.161 ( -3.865 0.000 0.066) 3.866 6.162 ( -4.695 0.000 0.052) 4.695 6.551 ( 1.763 0.000 4.756) 5.073 6.592 ( -2.301 0.000 5.053) 5.552 8.145 ( 1.404 0.000 2.728) 3.068 8.170 ( -0.335 0.000 4.035) 4.049 8.171 ( 4.435 0.000 -0.699) 4.489 8.240 ( -2.995 0.000 -2.192) 3.711 15.544 ( 5.105 0.000 -0.959) 5.194 15.633 ( -3.692 0.000 -1.493) 3.983 16.559 ( 0.367 0.000 -0.514) 0.631 16.569 ( -0.653 0.000 -0.328) 0.731 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.00 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 4.410 10.108) 11.028 1.326 ( 0.000 4.327 10.064) 10.955 1.439 ( 0.000 -1.381 1.957) 2.395 1.465 ( 0.000 -2.560 3.734) 4.527 1.485 ( 0.000 2.907 -5.737) 6.431 1.501 ( 0.000 4.200 -6.717) 7.922 1.557 ( 0.000 1.512 1.494) 2.126 1.583 ( 0.000 -0.144 4.413) 4.415 1.645 ( 0.000 -0.781 -1.462) 1.658 1.664 ( 0.000 -0.706 -0.890) 1.136 1.742 ( 0.000 -2.151 -1.129) 2.429 1.755 ( 0.000 2.075 0.241) 2.089 1.801 ( 0.000 0.085 -1.158) 1.161 1.805 ( 0.000 -5.694 -3.160) 6.512 1.927 ( 0.000 3.368 4.159) 5.352 2.143 ( 0.000 -5.520 0.211) 5.524 2.195 ( 0.000 1.331 2.240) 2.606 2.226 ( 0.000 -0.487 0.952) 1.070 2.257 ( 0.000 0.218 -1.598) 1.613 2.358 ( 0.000 -4.428 0.657) 4.476 2.509 ( 0.000 3.253 -0.714) 3.330 2.550 ( 0.000 3.790 1.983) 4.278 2.557 ( 0.000 0.616 -0.518) 0.805 2.597 ( 0.000 -2.035 0.466) 2.087 2.734 ( 0.000 2.363 0.966) 2.553 2.844 ( 0.000 -5.039 -0.643) 5.080 2.875 ( 0.000 -2.831 -3.160) 4.243 2.967 ( 0.000 -6.545 -1.367) 6.687 3.138 ( 0.000 7.186 1.580) 7.357 3.206 ( 0.000 -0.057 -0.239) 0.246 3.253 ( 0.000 -2.190 -1.347) 2.571 3.344 ( 0.000 -2.674 0.871) 2.813 3.426 ( 0.000 6.452 -1.103) 6.546 3.478 ( 0.000 4.656 -1.058) 4.774 3.562 ( 0.000 -0.059 1.631) 1.632 3.583 ( 0.000 -1.338 1.350) 1.900 3.587 ( 0.000 1.629 -1.222) 2.036 3.696 ( 0.000 0.100 -1.051) 1.056 3.720 ( 0.000 -2.273 3.501) 4.174 3.778 ( 0.000 -5.152 -1.581) 5.390 3.991 ( 0.000 5.417 0.191) 5.421 4.077 ( 0.000 2.254 -2.054) 3.050 4.110 ( 0.000 -0.085 -1.054) 1.058 4.173 ( 0.000 -3.338 0.160) 3.342 4.352 ( 0.000 2.244 -0.167) 2.250 4.594 ( 0.000 -9.818 2.079) 10.036 5.158 ( 0.000 2.427 2.387) 3.404 5.160 ( 0.000 4.290 2.508) 4.970 6.529 ( 0.000 2.980 4.877) 5.715 6.585 ( 0.000 1.705 0.019) 1.705 6.667 ( 0.000 -3.096 5.728) 6.511 6.713 ( 0.000 -3.616 -0.253) 3.625 7.820 ( 0.000 2.211 0.258) 2.226 7.883 ( 0.000 -0.694 0.169) 0.715 8.200 ( 0.000 4.688 1.982) 5.090 8.414 ( 0.000 -4.803 0.627) 4.844 15.381 ( 0.000 6.443 -0.789) 6.491 15.657 ( 0.000 -5.755 -2.141) 6.141 16.556 ( 0.000 0.880 0.165) 0.895 16.596 ( 0.000 -0.907 0.248) 0.940 ======================= Grid point 148 (54/60) ======================= q-point: ( 0.14 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 1.242 3.024 9.290) 9.848 1.357 ( 2.444 2.939 8.397) 9.226 1.446 ( 0.874 -1.485 2.076) 2.698 1.480 ( 1.443 -2.404 3.682) 4.628 1.501 ( 1.664 2.444 -5.360) 6.121 1.529 ( 2.249 3.100 -4.717) 6.076 1.578 ( 0.492 0.914 3.149) 3.315 1.578 ( 1.130 1.209 2.890) 3.330 1.643 ( -0.291 -0.670 0.007) 0.730 1.677 ( 0.775 -0.845 -2.171) 2.455 1.715 ( -1.153 -1.313 -3.122) 3.578 1.745 ( -1.079 2.101 0.087) 2.363 1.783 ( -1.069 -1.346 0.154) 1.726 1.832 ( 1.287 -6.129 -2.302) 6.672 1.959 ( 3.113 4.386 3.168) 6.242 2.161 ( 1.642 -3.686 0.923) 4.140 2.211 ( 1.418 0.975 1.803) 2.492 2.247 ( 1.519 -0.691 1.546) 2.275 2.283 ( 2.580 0.630 -1.407) 3.005 2.358 ( 0.332 -1.831 -0.529) 1.935 2.504 ( 0.805 0.899 0.632) 1.363 2.587 ( 2.861 0.499 -0.166) 2.909 2.593 ( 1.817 0.386 1.320) 2.279 2.632 ( 2.603 -2.285 -0.205) 3.470 2.746 ( 1.818 3.229 1.132) 3.875 2.827 ( -0.256 -0.676 -1.597) 1.753 2.876 ( 1.753 -1.952 -3.522) 4.392 3.005 ( -2.902 0.331 0.343) 2.941 3.079 ( 0.546 -1.858 0.772) 2.085 3.166 ( -3.493 0.725 0.015) 3.567 3.235 ( -7.177 -3.566 0.133) 8.016 3.266 ( 0.020 -3.178 -1.395) 3.471 3.433 ( 0.628 5.875 -0.457) 5.926 3.479 ( -2.508 6.362 1.541) 7.010 3.570 ( 3.636 3.005 1.325) 4.900 3.581 ( 0.504 -0.751 -1.232) 1.528 3.655 ( -2.362 0.886 -0.913) 2.683 3.709 ( 3.499 -3.241 0.836) 4.842 3.738 ( 2.568 -4.011 1.846) 5.107 3.787 ( 2.205 -4.175 -2.199) 5.209 3.976 ( -1.272 6.950 0.795) 7.110 4.027 ( -4.367 1.448 -2.459) 5.217 4.068 ( -4.266 -0.427 -1.686) 4.607 4.204 ( 2.407 -3.954 0.852) 4.707 4.326 ( -1.145 4.924 -0.168) 5.058 4.653 ( 4.093 -11.886 1.835) 12.704 5.103 ( -1.484 8.546 2.437) 9.010 5.260 ( 5.852 -0.614 3.038) 6.622 6.476 ( -8.850 0.924 0.717) 8.927 6.532 ( -0.862 2.730 4.464) 5.304 6.583 ( -10.474 -3.038 -0.190) 10.908 6.656 ( -1.350 -2.532 5.330) 6.053 7.906 ( 7.291 2.048 0.190) 7.576 7.970 ( 7.267 -0.867 0.569) 7.341 8.189 ( -1.023 4.111 1.919) 4.651 8.377 ( -3.516 -4.212 0.561) 5.515 15.408 ( 2.651 5.783 -0.791) 6.411 15.659 ( 0.037 -5.266 -2.106) 5.672 16.557 ( 0.055 0.787 -0.022) 0.789 16.592 ( -0.464 -0.753 0.134) 0.894 ======================= Grid point 149 (55/60) ======================= q-point: ( 0.29 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 1.058 1.640 5.614) 5.943 1.403 ( 1.460 0.530 4.273) 4.546 1.478 ( 2.420 -1.431 3.550) 4.529 1.516 ( 1.867 -1.717 2.775) 3.760 1.531 ( 0.878 1.646 -1.283) 2.264 1.572 ( 0.494 1.664 2.067) 2.699 1.586 ( 1.595 0.326 -1.038) 1.930 1.615 ( 0.658 -0.178 1.864) 1.985 1.633 ( 1.126 1.839 0.367) 2.187 1.680 ( 0.593 -0.442 -1.183) 1.395 1.711 ( -2.365 1.977 -0.380) 3.106 1.744 ( 3.001 -2.421 -3.291) 5.069 1.759 ( -1.192 -0.995 0.448) 1.616 1.853 ( 0.959 -7.715 -1.338) 7.889 2.037 ( 4.381 6.159 1.777) 7.764 2.192 ( 0.967 0.725 1.698) 2.084 2.246 ( 2.035 0.528 1.643) 2.668 2.270 ( 0.887 -0.670 1.532) 1.892 2.345 ( 2.751 1.668 -0.998) 3.368 2.381 ( 2.169 0.481 -1.488) 2.674 2.547 ( 2.865 -2.196 1.203) 3.805 2.581 ( -1.755 -3.098 0.762) 3.641 2.640 ( 1.496 -1.185 -0.507) 1.974 2.653 ( -0.567 -3.019 -1.273) 3.325 2.820 ( 4.878 4.946 -0.512) 6.965 2.869 ( -7.150 4.112 -0.372) 8.257 2.879 ( 4.641 4.873 -0.242) 6.734 2.969 ( 7.587 -2.213 -1.828) 8.112 3.040 ( -6.347 -1.329 2.998) 7.144 3.109 ( -4.257 1.667 -2.032) 5.003 3.193 ( 5.468 -7.596 0.055) 9.360 3.285 ( 1.069 -3.882 -1.313) 4.235 3.373 ( -5.662 4.868 3.855) 8.403 3.472 ( 2.542 4.081 0.101) 4.809 3.593 ( -0.089 -1.537 -1.746) 2.327 3.609 ( -1.748 0.899 -1.810) 2.672 3.618 ( -2.363 -3.863 -0.145) 4.531 3.716 ( 3.701 3.542 0.641) 5.163 3.762 ( -1.240 -4.229 -1.610) 4.692 3.873 ( -2.849 0.081 2.425) 3.742 3.926 ( -4.293 2.249 1.242) 5.003 3.964 ( 3.160 -2.714 -3.785) 5.628 3.975 ( -2.830 5.207 -2.370) 6.382 4.237 ( 0.382 -4.906 1.109) 5.044 4.345 ( 3.384 7.763 0.028) 8.469 4.687 ( -1.721 -8.959 1.314) 9.217 5.122 ( 3.824 7.394 3.099) 8.882 5.361 ( 3.398 -3.991 3.602) 6.360 6.287 ( -8.770 0.473 0.171) 8.785 6.344 ( -10.638 -0.771 0.197) 10.668 6.542 ( 0.549 1.949 4.554) 4.984 6.624 ( -1.840 -1.654 5.332) 5.878 8.056 ( 7.033 1.351 -0.060) 7.162 8.108 ( 5.472 -1.002 1.919) 5.885 8.168 ( -0.858 2.682 1.799) 3.342 8.293 ( -4.345 -2.870 -0.059) 5.208 15.478 ( 4.077 4.011 -0.846) 5.781 15.652 ( -0.812 -3.706 -1.854) 4.222 16.558 ( 0.049 0.500 -0.372) 0.625 16.580 ( -0.695 -0.453 -0.124) 0.839 ======================= Grid point 150 (56/60) ======================= q-point: ( 0.43 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 1.597 0.710 2.554) 3.095 1.405 ( -0.994 -0.428 1.695) 2.011 1.530 ( 1.800 -0.435 2.437) 3.061 1.540 ( 0.444 -0.376 2.089) 2.168 1.546 ( 0.833 0.547 1.303) 1.641 1.564 ( -1.031 -0.115 1.310) 1.671 1.590 ( 1.396 1.289 1.268) 2.285 1.633 ( -1.402 0.319 2.675) 3.037 1.665 ( 0.945 1.608 0.848) 2.049 1.668 ( -0.453 1.475 0.309) 1.574 1.701 ( 1.231 -0.345 -0.937) 1.585 1.728 ( -1.532 -0.869 -0.188) 1.771 1.821 ( 3.678 -4.554 -1.773) 6.116 1.863 ( -0.451 -6.582 -0.895) 6.658 2.121 ( 3.892 7.183 1.403) 8.289 2.183 ( -2.028 5.607 1.864) 6.247 2.281 ( 1.159 0.332 2.211) 2.518 2.286 ( 0.592 0.188 1.920) 2.018 2.382 ( 1.656 0.388 -2.725) 3.212 2.413 ( -0.492 -0.673 -2.102) 2.261 2.558 ( 1.849 0.520 0.495) 1.983 2.603 ( -0.224 -0.792 1.659) 1.852 2.636 ( -0.693 -3.536 -1.346) 3.847 2.640 ( -0.826 -3.771 -1.248) 4.057 2.780 ( 0.275 -0.157 -0.462) 0.560 2.863 ( -5.752 -2.361 1.622) 6.426 2.923 ( 4.739 4.943 -1.585) 7.029 3.005 ( -2.784 2.267 -0.566) 3.635 3.055 ( 5.960 5.638 0.139) 8.205 3.163 ( 7.919 0.524 -0.290) 7.942 3.194 ( -5.815 3.678 1.816) 7.116 3.280 ( -2.558 -1.915 -1.378) 3.480 3.364 ( 5.624 -6.584 2.635) 9.051 3.480 ( -4.716 -6.832 4.346) 9.371 3.564 ( 0.231 0.906 -3.365) 3.493 3.593 ( -1.216 -0.407 -3.056) 3.314 3.614 ( 3.930 0.090 -2.590) 4.707 3.718 ( 0.447 -3.991 -0.683) 4.074 3.753 ( -6.817 -1.076 -0.271) 6.906 3.786 ( -5.054 -1.701 -0.661) 5.373 3.839 ( 4.001 7.899 -0.873) 8.897 3.921 ( -3.370 8.798 -0.517) 9.435 4.102 ( 6.797 -4.584 0.108) 8.199 4.207 ( -3.534 -5.056 0.893) 6.233 4.451 ( 6.843 6.695 0.351) 9.580 4.593 ( -6.795 1.110 0.870) 6.939 5.240 ( 7.138 -1.709 3.475) 8.121 5.360 ( -3.776 -5.884 3.712) 7.915 6.169 ( -2.375 1.748 0.079) 2.950 6.194 ( -4.471 1.646 0.122) 4.766 6.559 ( 1.184 0.839 4.995) 5.202 6.588 ( -1.688 -0.433 5.214) 5.498 8.156 ( 0.681 1.031 2.617) 2.894 8.168 ( 3.748 -0.151 -0.328) 3.765 8.169 ( 0.191 -0.050 3.127) 3.133 8.224 ( -2.430 -1.577 -1.645) 3.331 15.559 ( 3.824 1.530 -1.038) 4.248 15.621 ( -2.394 -1.237 -1.410) 3.042 16.560 ( 0.196 0.123 -0.522) 0.571 16.567 ( -0.534 -0.183 -0.391) 0.687 ======================= Grid point 154 (57/60) ======================= q-point: ( 0.00 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.000 -0.938 6.984) 7.046 1.382 ( 0.000 0.938 6.984) 7.046 1.415 ( 0.000 -1.388 6.108) 6.264 1.415 ( 0.000 1.388 6.108) 6.264 1.548 ( 0.000 -1.694 -4.187) 4.517 1.548 ( 0.000 1.694 -4.187) 4.517 1.578 ( 0.000 -0.699 3.021) 3.101 1.578 ( 0.000 0.699 3.021) 3.101 1.650 ( 0.000 -1.412 -1.351) 1.954 1.650 ( 0.000 1.412 -1.351) 1.954 1.715 ( 0.000 -1.719 -4.159) 4.500 1.715 ( 0.000 1.719 -4.159) 4.500 1.790 ( 0.000 -1.416 -0.669) 1.566 1.790 ( 0.000 1.416 -0.669) 1.566 2.020 ( 0.000 -6.974 2.025) 7.262 2.020 ( 0.000 6.974 2.025) 7.262 2.216 ( 0.000 -0.763 1.844) 1.995 2.216 ( 0.000 0.763 1.844) 1.995 2.286 ( 0.000 -3.186 -0.523) 3.228 2.286 ( 0.000 3.186 -0.523) 3.228 2.562 ( 0.000 -1.942 1.032) 2.199 2.562 ( 0.000 1.942 1.032) 2.199 2.578 ( 0.000 -1.246 -0.259) 1.272 2.578 ( 0.000 1.246 -0.259) 1.272 2.776 ( 0.000 -2.345 1.638) 2.860 2.776 ( 0.000 2.345 1.638) 2.860 2.870 ( 0.000 -2.839 -4.112) 4.997 2.870 ( 0.000 2.839 -4.112) 4.997 3.210 ( 0.000 -0.156 0.915) 0.928 3.210 ( 0.000 0.156 0.915) 0.928 3.270 ( 0.000 -4.893 0.002) 4.893 3.270 ( 0.000 4.893 0.002) 4.893 3.520 ( 0.000 -3.182 -0.019) 3.182 3.520 ( 0.000 3.182 -0.019) 3.182 3.551 ( 0.000 -1.895 0.020) 1.895 3.551 ( 0.000 1.895 0.020) 1.895 3.658 ( 0.000 -5.077 -0.248) 5.083 3.658 ( 0.000 5.077 -0.248) 5.083 3.706 ( 0.000 -1.713 -0.299) 1.739 3.706 ( 0.000 1.713 -0.299) 1.739 4.088 ( 0.000 -4.809 0.742) 4.865 4.088 ( 0.000 4.809 0.742) 4.865 4.108 ( 0.000 -1.414 -1.730) 2.234 4.108 ( 0.000 1.414 -1.730) 2.234 4.434 ( 0.000 -7.179 1.013) 7.250 4.434 ( 0.000 7.179 1.013) 7.250 5.193 ( 0.000 -0.649 2.539) 2.621 5.193 ( 0.000 0.649 2.539) 2.621 6.597 ( 0.000 -4.330 5.313) 6.854 6.597 ( 0.000 4.330 5.313) 6.854 6.639 ( 0.000 -4.068 -0.236) 4.075 6.639 ( 0.000 4.068 -0.236) 4.075 7.860 ( 0.000 -1.926 0.396) 1.966 7.860 ( 0.000 1.926 0.396) 1.966 8.307 ( 0.000 -6.649 1.284) 6.772 8.307 ( 0.000 6.649 1.284) 6.772 15.523 ( 0.000 -8.603 -1.714) 8.772 15.523 ( 0.000 8.603 -1.714) 8.772 16.576 ( 0.000 -1.260 0.249) 1.285 16.576 ( 0.000 1.260 0.249) 1.285 ======================= Grid point 156 (58/60) ======================= q-point: ( 0.14 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 0.122 -2.025 5.978) 6.312 1.384 ( 0.122 2.025 5.978) 6.312 1.432 ( 1.775 -2.080 6.059) 6.647 1.432 ( 1.775 2.080 6.059) 6.647 1.557 ( 0.898 -1.689 -3.416) 3.915 1.557 ( 0.898 1.689 -3.416) 3.915 1.587 ( 0.637 -0.460 3.523) 3.610 1.587 ( 0.637 0.460 3.523) 3.610 1.663 ( 1.317 -2.094 -1.631) 2.963 1.663 ( 1.317 2.094 -1.631) 2.963 1.701 ( -0.921 -2.466 -3.619) 4.475 1.701 ( -0.921 2.466 -3.619) 4.475 1.781 ( -0.950 -1.696 -0.986) 2.180 1.781 ( -0.950 1.696 -0.986) 2.180 2.063 ( 3.848 -6.592 1.880) 7.861 2.063 ( 3.848 6.592 1.880) 7.861 2.231 ( 1.190 -1.068 1.987) 2.550 2.231 ( 1.190 1.068 1.987) 2.550 2.312 ( 2.694 -2.559 -0.867) 3.815 2.312 ( 2.694 2.559 -0.867) 3.815 2.553 ( -1.368 -3.703 0.653) 4.002 2.553 ( -1.368 3.703 0.653) 4.002 2.600 ( 2.440 -1.155 0.036) 2.700 2.600 ( 2.440 1.155 0.036) 2.700 2.808 ( 3.040 -2.844 -0.111) 4.165 2.808 ( 3.040 2.844 -0.111) 4.165 2.906 ( 3.664 -5.928 -2.033) 7.259 2.906 ( 3.664 5.928 -2.033) 7.259 3.142 ( -7.857 -4.403 1.876) 9.201 3.142 ( -7.857 4.403 1.876) 9.201 3.215 ( -1.445 -2.134 -1.780) 3.132 3.215 ( -1.445 2.134 -1.780) 3.132 3.520 ( -0.361 -3.110 0.991) 3.284 3.520 ( -0.361 3.110 0.991) 3.284 3.593 ( -1.550 -2.922 0.235) 3.316 3.593 ( -1.550 2.922 0.235) 3.316 3.669 ( 3.736 -3.219 0.904) 5.014 3.669 ( 3.736 3.219 0.904) 5.014 3.713 ( 1.731 -3.509 -2.285) 4.531 3.713 ( 1.731 3.509 -2.285) 4.531 4.048 ( -5.105 -1.044 -1.431) 5.403 4.048 ( -5.105 1.044 -1.431) 5.403 4.106 ( 1.062 -6.458 0.553) 6.568 4.106 ( 1.062 6.458 0.553) 6.568 4.458 ( 2.157 -9.539 0.815) 9.813 4.458 ( 2.157 9.539 0.815) 9.813 5.219 ( 2.246 -4.295 2.853) 5.625 5.219 ( 2.246 4.295 2.853) 5.625 6.515 ( -9.871 -3.342 0.587) 10.438 6.515 ( -9.871 3.342 0.587) 10.438 6.598 ( -0.740 -3.701 4.508) 5.880 6.598 ( -0.740 3.701 4.508) 5.880 7.944 ( 7.097 -1.953 0.569) 7.383 7.944 ( 7.097 1.953 0.569) 7.383 8.282 ( -2.269 -5.830 1.169) 6.364 8.282 ( -2.269 5.830 1.169) 6.364 15.536 ( 1.266 -7.791 -1.618) 8.057 15.536 ( 1.266 7.791 -1.618) 8.057 16.574 ( -0.181 -1.093 0.066) 1.110 16.574 ( -0.181 1.093 0.066) 1.110 ======================= Grid point 158 (59/60) ======================= q-point: ( 0.29 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 0.226 -2.135 3.978) 4.520 1.387 ( 0.226 2.135 3.978) 4.520 1.482 ( 2.923 -1.684 4.575) 5.684 1.482 ( 2.923 1.684 4.575) 5.684 1.567 ( -0.256 -1.957 -0.681) 2.088 1.567 ( -0.256 1.957 -0.681) 2.088 1.603 ( 0.949 -1.442 2.977) 3.441 1.603 ( 0.949 1.442 2.977) 3.441 1.684 ( 0.732 -2.241 -0.858) 2.509 1.684 ( 0.732 2.241 -0.858) 2.509 1.711 ( 1.805 -1.851 -1.680) 3.083 1.711 ( 1.805 1.851 -1.680) 3.083 1.755 ( -1.243 -2.713 -2.167) 3.688 1.755 ( -1.243 2.713 -2.167) 3.688 2.150 ( 4.380 -5.270 1.829) 7.093 2.150 ( 4.380 5.270 1.829) 7.093 2.258 ( 1.553 -0.717 1.493) 2.270 2.258 ( 1.553 0.717 1.493) 2.270 2.376 ( 2.742 -1.343 -0.958) 3.200 2.376 ( 2.742 1.343 -0.958) 3.200 2.535 ( 0.359 -1.314 0.824) 1.592 2.535 ( 0.359 1.314 0.824) 1.592 2.624 ( -0.579 -0.187 -1.264) 1.402 2.624 ( -0.579 0.187 -1.264) 1.402 2.901 ( 5.221 -3.624 -0.326) 6.364 2.901 ( 5.221 3.624 -0.326) 6.364 2.943 ( -4.803 -2.799 -0.161) 5.562 2.943 ( -4.803 2.799 -0.161) 5.562 3.042 ( 3.714 -5.670 1.042) 6.857 3.042 ( 3.714 5.670 1.042) 6.857 3.201 ( 0.112 -5.244 -1.647) 5.498 3.201 ( 0.112 5.244 -1.647) 5.498 3.471 ( -5.121 -5.344 4.116) 8.469 3.471 ( -5.121 5.344 4.116) 8.469 3.567 ( 0.802 -2.136 -3.318) 4.026 3.567 ( 0.802 2.136 -3.318) 4.026 3.662 ( -2.419 -4.183 -1.513) 5.063 3.662 ( -2.419 4.183 -1.513) 5.063 3.832 ( 5.729 -5.086 1.633) 7.833 3.832 ( 5.729 5.086 1.633) 7.833 3.925 ( -5.753 -0.798 -3.014) 6.544 3.925 ( -5.753 0.798 -3.014) 6.544 4.118 ( -0.324 -8.096 0.755) 8.138 4.118 ( -0.324 8.096 0.755) 8.138 4.511 ( 3.074 -10.161 0.742) 10.642 4.511 ( 3.074 10.161 0.742) 10.642 5.258 ( 1.027 -7.264 3.343) 8.062 5.258 ( 1.027 7.264 3.343) 8.062 6.314 ( -8.749 -2.149 0.105) 9.009 6.314 ( -8.749 2.149 0.105) 9.009 6.585 ( -0.600 -2.556 5.084) 5.722 6.585 ( -0.600 2.556 5.084) 5.722 8.084 ( 6.036 -1.589 1.033) 6.326 8.084 ( 6.036 1.589 1.033) 6.326 8.229 ( -2.692 -3.919 0.789) 4.820 8.229 ( -2.692 3.919 0.789) 4.820 15.567 ( 1.603 -5.444 -1.399) 5.845 15.567 ( 1.603 5.444 -1.399) 5.845 16.569 ( -0.344 -0.688 -0.277) 0.818 16.569 ( -0.344 0.688 -0.277) 0.818 ======================= Grid point 160 (60/60) ======================= q-point: ( 0.43 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.214 -0.951 1.834) 2.077 1.392 ( 0.214 0.951 1.834) 2.077 1.530 ( 1.281 -0.434 2.842) 3.147 1.530 ( 1.281 0.434 2.842) 3.147 1.558 ( -0.120 -0.599 1.022) 1.190 1.558 ( -0.120 0.599 1.022) 1.190 1.620 ( 0.809 -1.706 2.981) 3.528 1.620 ( 0.809 1.706 2.981) 3.528 1.683 ( -1.226 -0.781 1.610) 2.169 1.683 ( -1.226 0.781 1.610) 2.169 1.719 ( 0.069 -1.026 -1.843) 2.110 1.719 ( 0.069 1.026 -1.843) 2.110 1.776 ( 1.906 -1.655 -2.202) 3.350 1.776 ( 1.906 1.655 -2.202) 3.350 2.219 ( 2.149 -2.355 2.228) 3.890 2.219 ( 2.149 2.355 2.228) 3.890 2.287 ( 1.020 -0.156 1.989) 2.241 2.287 ( 1.020 0.156 1.989) 2.241 2.396 ( -0.150 -1.085 -2.634) 2.853 2.396 ( -0.150 1.085 -2.634) 2.853 2.568 ( 0.805 -0.626 1.344) 1.687 2.568 ( 0.805 0.626 1.344) 1.687 2.607 ( 0.836 -0.924 -1.831) 2.214 2.607 ( 0.836 0.924 -1.831) 2.214 2.807 ( -5.132 -2.994 -0.108) 5.943 2.807 ( -5.132 2.994 -0.108) 5.943 3.003 ( 2.551 -3.028 -0.409) 3.980 3.003 ( 2.551 3.028 -0.409) 3.980 3.162 ( 6.136 -5.294 1.673) 8.275 3.162 ( 6.136 5.294 1.673) 8.275 3.225 ( 1.447 -3.596 -1.544) 4.172 3.225 ( 1.447 3.596 -1.544) 4.172 3.356 ( -5.346 -5.786 3.461) 8.605 3.356 ( -5.346 5.786 3.461) 8.605 3.583 ( -1.124 -0.708 -3.528) 3.770 3.583 ( -1.124 0.708 -3.528) 3.770 3.642 ( 2.966 -3.273 -1.785) 4.764 3.642 ( 2.966 3.273 -1.785) 4.764 3.754 ( -7.023 -1.082 -0.548) 7.127 3.754 ( -7.023 1.082 -0.548) 7.127 3.987 ( 5.788 -7.696 -0.411) 9.638 3.987 ( 5.788 7.696 -0.411) 9.638 4.083 ( -3.237 -8.370 0.692) 9.001 4.083 ( -3.237 8.370 0.692) 9.001 4.566 ( 1.870 -4.714 0.834) 5.139 4.566 ( 1.870 4.714 0.834) 5.139 5.257 ( -0.592 -4.170 3.438) 5.437 5.257 ( -0.592 4.170 3.438) 5.437 6.200 ( -2.699 -1.023 0.118) 2.889 6.200 ( -2.699 1.023 0.118) 2.889 6.576 ( -0.239 -0.896 5.312) 5.393 6.576 ( -0.239 0.896 5.312) 5.393 8.164 ( 1.807 -0.169 2.131) 2.799 8.164 ( 1.807 0.169 2.131) 2.799 8.190 ( -0.873 -1.989 -0.296) 2.193 8.190 ( -0.873 1.989 -0.296) 2.193 15.592 ( 0.724 -1.956 -1.222) 2.417 15.592 ( 0.724 1.956 -1.222) 2.417 16.563 ( -0.195 -0.227 -0.492) 0.576 16.563 ( -0.195 0.227 -0.492) 0.576 =================== 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 3/15120 10.0 210.959 240.817 254.485 0.000 0.000 -0.000 3/15120 20.0 28.359 31.293 35.573 0.000 0.000 0.000 3/15120 30.0 10.286 11.244 13.211 0.000 0.000 0.000 3/15120 40.0 5.687 6.172 7.367 0.000 0.000 0.000 3/15120 50.0 3.864 4.169 5.007 0.000 0.000 0.000 3/15120 60.0 2.932 3.147 3.793 0.000 0.000 0.000 3/15120 70.0 2.374 2.537 3.065 0.000 0.000 0.000 3/15120 80.0 2.003 2.133 2.583 0.000 0.000 0.000 3/15120 90.0 1.738 1.846 2.240 0.000 0.000 0.000 3/15120 100.0 1.539 1.631 1.983 0.000 0.000 0.000 3/15120 110.0 1.383 1.465 1.783 0.000 0.000 0.000 3/15120 120.0 1.258 1.332 1.623 0.000 0.000 0.000 3/15120 130.0 1.155 1.223 1.491 0.000 0.000 0.000 3/15120 140.0 1.069 1.133 1.381 0.000 0.000 0.000 3/15120 150.0 0.995 1.057 1.287 0.000 0.000 0.000 3/15120 160.0 0.932 0.991 1.206 0.000 0.000 0.000 3/15120 170.0 0.877 0.934 1.136 0.000 0.000 0.000 3/15120 180.0 0.828 0.884 1.073 0.000 0.000 0.000 3/15120 190.0 0.785 0.840 1.018 0.000 0.000 0.000 3/15120 200.0 0.746 0.800 0.969 0.000 0.000 0.000 3/15120 210.0 0.711 0.764 0.924 0.000 0.000 0.000 3/15120 220.0 0.680 0.732 0.884 0.000 0.000 0.000 3/15120 230.0 0.651 0.702 0.847 0.000 0.000 0.000 3/15120 240.0 0.624 0.675 0.813 0.000 0.000 0.000 3/15120 250.0 0.600 0.650 0.782 0.000 0.000 0.000 3/15120 260.0 0.578 0.627 0.753 0.000 0.000 0.000 3/15120 270.0 0.557 0.605 0.726 0.000 0.000 0.000 3/15120 280.0 0.538 0.585 0.702 0.000 0.000 0.000 3/15120 290.0 0.520 0.567 0.679 0.000 0.000 0.000 3/15120 300.0 0.503 0.549 0.657 0.000 0.000 0.000 3/15120 310.0 0.487 0.533 0.637 0.000 0.000 0.000 3/15120 320.0 0.472 0.517 0.618 0.000 0.000 0.000 3/15120 330.0 0.459 0.503 0.600 0.000 0.000 0.000 3/15120 340.0 0.445 0.489 0.583 0.000 0.000 0.000 3/15120 350.0 0.433 0.476 0.567 0.000 0.000 0.000 3/15120 360.0 0.421 0.464 0.552 0.000 0.000 0.000 3/15120 370.0 0.410 0.452 0.538 0.000 0.000 0.000 3/15120 380.0 0.400 0.441 0.524 0.000 0.000 0.000 3/15120 390.0 0.390 0.430 0.511 0.000 0.000 0.000 3/15120 400.0 0.381 0.420 0.499 0.000 0.000 0.000 3/15120 410.0 0.371 0.410 0.487 0.000 0.000 0.000 3/15120 420.0 0.363 0.401 0.476 0.000 0.000 0.000 3/15120 430.0 0.355 0.392 0.465 0.000 0.000 0.000 3/15120 440.0 0.347 0.384 0.455 0.000 0.000 0.000 3/15120 450.0 0.339 0.376 0.445 0.000 0.000 0.000 3/15120 460.0 0.332 0.368 0.436 0.000 0.000 0.000 3/15120 470.0 0.325 0.361 0.427 0.000 0.000 0.000 3/15120 480.0 0.319 0.354 0.418 0.000 0.000 0.000 3/15120 490.0 0.312 0.347 0.410 0.000 0.000 0.000 3/15120 500.0 0.306 0.340 0.402 0.000 0.000 0.000 3/15120 510.0 0.300 0.334 0.394 0.000 0.000 0.000 3/15120 520.0 0.295 0.328 0.387 0.000 0.000 0.000 3/15120 530.0 0.289 0.322 0.380 0.000 0.000 0.000 3/15120 540.0 0.284 0.316 0.373 0.000 0.000 0.000 3/15120 550.0 0.279 0.311 0.366 0.000 0.000 0.000 3/15120 560.0 0.274 0.305 0.360 0.000 0.000 0.000 3/15120 570.0 0.269 0.300 0.354 0.000 0.000 0.000 3/15120 580.0 0.265 0.295 0.348 0.000 0.000 0.000 3/15120 590.0 0.260 0.290 0.342 0.000 0.000 0.000 3/15120 600.0 0.256 0.286 0.337 0.000 0.000 0.000 3/15120 610.0 0.252 0.281 0.331 0.000 0.000 0.000 3/15120 620.0 0.248 0.277 0.326 0.000 0.000 0.000 3/15120 630.0 0.244 0.273 0.321 0.000 0.000 0.000 3/15120 640.0 0.240 0.268 0.316 0.000 0.000 0.000 3/15120 650.0 0.237 0.264 0.311 0.000 0.000 0.000 3/15120 660.0 0.233 0.261 0.307 0.000 0.000 0.000 3/15120 670.0 0.230 0.257 0.302 0.000 0.000 0.000 3/15120 680.0 0.226 0.253 0.298 0.000 0.000 0.000 3/15120 690.0 0.223 0.250 0.294 0.000 0.000 0.000 3/15120 700.0 0.220 0.246 0.289 0.000 0.000 0.000 3/15120 710.0 0.217 0.243 0.285 0.000 0.000 0.000 3/15120 720.0 0.214 0.240 0.282 0.000 0.000 0.000 3/15120 730.0 0.211 0.236 0.278 0.000 0.000 0.000 3/15120 740.0 0.208 0.233 0.274 0.000 0.000 0.000 3/15120 750.0 0.206 0.230 0.270 0.000 0.000 0.000 3/15120 760.0 0.203 0.227 0.267 0.000 0.000 0.000 3/15120 770.0 0.200 0.224 0.264 0.000 0.000 0.000 3/15120 780.0 0.198 0.222 0.260 0.000 0.000 0.000 3/15120 790.0 0.195 0.219 0.257 0.000 0.000 0.000 3/15120 800.0 0.193 0.216 0.254 0.000 0.000 0.000 3/15120 810.0 0.191 0.214 0.251 0.000 0.000 0.000 3/15120 820.0 0.188 0.211 0.248 0.000 0.000 0.000 3/15120 830.0 0.186 0.209 0.245 0.000 0.000 0.000 3/15120 840.0 0.184 0.206 0.242 0.000 0.000 0.000 3/15120 850.0 0.182 0.204 0.239 0.000 0.000 0.000 3/15120 860.0 0.180 0.201 0.236 0.000 0.000 0.000 3/15120 870.0 0.178 0.199 0.234 0.000 0.000 0.000 3/15120 880.0 0.176 0.197 0.231 0.000 0.000 0.000 3/15120 890.0 0.174 0.195 0.229 0.000 0.000 0.000 3/15120 900.0 0.172 0.193 0.226 0.000 0.000 0.000 3/15120 910.0 0.170 0.191 0.224 0.000 0.000 0.000 3/15120 920.0 0.168 0.189 0.221 0.000 0.000 0.000 3/15120 930.0 0.166 0.187 0.219 0.000 0.000 0.000 3/15120 940.0 0.164 0.185 0.217 0.000 0.000 0.000 3/15120 950.0 0.163 0.183 0.214 0.000 0.000 0.000 3/15120 960.0 0.161 0.181 0.212 0.000 0.000 0.000 3/15120 970.0 0.159 0.179 0.210 0.000 0.000 0.000 3/15120 980.0 0.158 0.177 0.208 0.000 0.000 0.000 3/15120 990.0 0.156 0.176 0.206 0.000 0.000 0.000 3/15120 1000.0 0.155 0.174 0.204 0.000 0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m749.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:08:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|