----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:55:49]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.411016430000000 6.796131860000001 3.068558620000000 b 3.411016430000000 -6.796131860000001 3.068558620000000 c 3.411016430000000 6.796131860000001 -3.068558620000000 Atomic positions (fractional): *1 Na 0.81266525103792 0.80311663530482 0.61578188634274 22.990 2 Na 0.18733474896208 0.19688336469518 0.38421811365726 22.990 3 Na 0.68733474896208 0.30311663530482 0.99045138426690 22.990 4 Na 0.31266525103792 0.69688336469518 0.00954861573310 22.990 *5 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 6 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 *7 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 8 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 *9 As 0.39508395761700 0.29753096584218 0.69261492345919 74.922 10 As 0.60491604238300 0.70246903415782 0.30738507654081 74.922 11 As 0.10491604238299 0.79753096584218 0.90244700822518 74.922 12 As 0.89508395761700 0.20246903415782 0.09755299177482 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.822032860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.592263720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.137117239999999 Atomic positions (fractional): *1 Na 0.30311663530482 0.31266525103792 0.50000000000000 22.990 > 1 2 Na 0.19688336469518 0.18733474896208 0.00000000000000 22.990 > 2 3 Na 0.80311663530482 0.18733474896208 0.50000000000000 22.990 > 3 4 Na 0.69688336469518 0.31266525103792 0.00000000000000 22.990 > 4 *5 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 5 6 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 6 7 Na 0.80311663530482 0.81266525103792 0.00000000000000 22.990 > 1 8 Na 0.69688336469518 0.68733474896208 0.50000000000000 22.990 > 2 9 Na 0.30311663530482 0.68733474896208 0.00000000000000 22.990 > 3 10 Na 0.19688336469518 0.81266525103792 0.50000000000000 22.990 > 4 11 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 5 12 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 6 *13 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 7 14 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 8 15 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 7 16 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 8 *17 As 0.29753096584218 0.39508395761700 0.00000000000000 74.922 > 9 18 As 0.20246903415782 0.10491604238299 0.50000000000000 74.922 > 10 19 As 0.79753096584218 0.10491604238299 0.00000000000000 74.922 > 11 20 As 0.70246903415782 0.39508395761700 0.50000000000000 74.922 > 12 21 As 0.79753096584218 0.89508395761700 0.50000000000000 74.922 > 9 22 As 0.70246903415782 0.60491604238300 0.00000000000000 74.922 > 10 23 As 0.29753096584218 0.60491604238300 0.50000000000000 74.922 > 11 24 As 0.20246903415782 0.89508395761700 0.00000000000000 74.922 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.644065720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.592263720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.411351719999999 Atomic positions (fractional): *1 Na 0.15155831765241 0.31266525103792 0.16666666666667 22.990 > 1 2 Na 0.65155831765241 0.31266525103792 0.16666666666667 22.990 > 1 3 Na 0.15155831765241 0.31266525103792 0.50000000000000 22.990 > 1 4 Na 0.65155831765241 0.31266525103792 0.50000000000000 22.990 > 1 5 Na 0.15155831765241 0.31266525103792 0.83333333333333 22.990 > 1 6 Na 0.65155831765241 0.31266525103792 0.83333333333333 22.990 > 1 7 Na 0.09844168234759 0.18733474896208 0.00000000000000 22.990 > 2 8 Na 0.59844168234759 0.18733474896208 0.00000000000000 22.990 > 2 9 Na 0.09844168234759 0.18733474896208 0.33333333333333 22.990 > 2 10 Na 0.59844168234759 0.18733474896208 0.33333333333333 22.990 > 2 11 Na 0.09844168234759 0.18733474896208 0.66666666666667 22.990 > 2 12 Na 0.59844168234759 0.18733474896208 0.66666666666667 22.990 > 2 13 Na 0.40155831765241 0.18733474896208 0.16666666666667 22.990 > 3 14 Na 0.90155831765241 0.18733474896208 0.16666666666667 22.990 > 3 15 Na 0.40155831765241 0.18733474896208 0.50000000000000 22.990 > 3 16 Na 0.90155831765241 0.18733474896208 0.50000000000000 22.990 > 3 17 Na 0.40155831765241 0.18733474896208 0.83333333333333 22.990 > 3 18 Na 0.90155831765241 0.18733474896208 0.83333333333333 22.990 > 3 19 Na 0.34844168234759 0.31266525103792 0.00000000000000 22.990 > 4 20 Na 0.84844168234759 0.31266525103792 0.00000000000000 22.990 > 4 21 Na 0.34844168234759 0.31266525103792 0.33333333333333 22.990 > 4 22 Na 0.84844168234759 0.31266525103792 0.33333333333333 22.990 > 4 23 Na 0.34844168234759 0.31266525103792 0.66666666666667 22.990 > 4 24 Na 0.84844168234759 0.31266525103792 0.66666666666667 22.990 > 4 *25 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 5 26 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 5 27 Na 0.25000000000000 0.00000000000000 0.58333333333333 22.990 > 5 28 Na 0.75000000000000 0.00000000000000 0.58333333333333 22.990 > 5 29 Na 0.25000000000000 0.00000000000000 0.91666666666667 22.990 > 5 30 Na 0.75000000000000 0.00000000000000 0.91666666666667 22.990 > 5 31 Na 0.25000000000000 0.00000000000000 0.08333333333333 22.990 > 6 32 Na 0.75000000000000 0.00000000000000 0.08333333333333 22.990 > 6 33 Na 0.25000000000000 0.00000000000000 0.41666666666667 22.990 > 6 34 Na 0.75000000000000 0.00000000000000 0.41666666666667 22.990 > 6 35 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 6 36 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 6 37 Na 0.40155831765241 0.81266525103792 0.00000000000000 22.990 > 1 38 Na 0.90155831765241 0.81266525103792 0.00000000000000 22.990 > 1 39 Na 0.40155831765241 0.81266525103792 0.33333333333333 22.990 > 1 40 Na 0.90155831765241 0.81266525103792 0.33333333333333 22.990 > 1 41 Na 0.40155831765241 0.81266525103792 0.66666666666667 22.990 > 1 42 Na 0.90155831765241 0.81266525103792 0.66666666666667 22.990 > 1 43 Na 0.34844168234759 0.68733474896208 0.16666666666667 22.990 > 2 44 Na 0.84844168234759 0.68733474896208 0.16666666666667 22.990 > 2 45 Na 0.34844168234759 0.68733474896208 0.50000000000000 22.990 > 2 46 Na 0.84844168234759 0.68733474896208 0.50000000000000 22.990 > 2 47 Na 0.34844168234759 0.68733474896208 0.83333333333333 22.990 > 2 48 Na 0.84844168234759 0.68733474896208 0.83333333333333 22.990 > 2 49 Na 0.15155831765241 0.68733474896208 0.00000000000000 22.990 > 3 50 Na 0.65155831765241 0.68733474896208 0.00000000000000 22.990 > 3 51 Na 0.15155831765241 0.68733474896208 0.33333333333333 22.990 > 3 52 Na 0.65155831765241 0.68733474896208 0.33333333333333 22.990 > 3 53 Na 0.15155831765241 0.68733474896208 0.66666666666667 22.990 > 3 54 Na 0.65155831765241 0.68733474896208 0.66666666666667 22.990 > 3 55 Na 0.09844168234759 0.81266525103792 0.16666666666667 22.990 > 4 56 Na 0.59844168234759 0.81266525103792 0.16666666666667 22.990 > 4 57 Na 0.09844168234759 0.81266525103792 0.50000000000000 22.990 > 4 58 Na 0.59844168234759 0.81266525103792 0.50000000000000 22.990 > 4 59 Na 0.09844168234759 0.81266525103792 0.83333333333333 22.990 > 4 60 Na 0.59844168234759 0.81266525103792 0.83333333333333 22.990 > 4 61 Na 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 5 62 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 5 63 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 5 64 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 5 65 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 5 66 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 5 67 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 6 68 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 6 69 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 6 70 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 6 71 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 6 72 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 6 *73 Al 0.00000000000000 0.00000000000000 0.08333333333333 26.982 > 7 74 Al 0.50000000000000 0.00000000000000 0.08333333333333 26.982 > 7 75 Al 0.00000000000000 0.00000000000000 0.41666666666667 26.982 > 7 76 Al 0.50000000000000 0.00000000000000 0.41666666666667 26.982 > 7 77 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 7 78 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 7 79 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 8 80 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 8 81 Al 0.00000000000000 0.00000000000000 0.58333333333333 26.982 > 8 82 Al 0.50000000000000 0.00000000000000 0.58333333333333 26.982 > 8 83 Al 0.00000000000000 0.00000000000000 0.91666666666667 26.982 > 8 84 Al 0.50000000000000 0.00000000000000 0.91666666666667 26.982 > 8 85 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 7 86 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 7 87 Al 0.25000000000000 0.50000000000000 0.58333333333333 26.982 > 7 88 Al 0.75000000000000 0.50000000000000 0.58333333333333 26.982 > 7 89 Al 0.25000000000000 0.50000000000000 0.91666666666667 26.982 > 7 90 Al 0.75000000000000 0.50000000000000 0.91666666666667 26.982 > 7 91 Al 0.25000000000000 0.50000000000000 0.08333333333333 26.982 > 8 92 Al 0.75000000000000 0.50000000000000 0.08333333333333 26.982 > 8 93 Al 0.25000000000000 0.50000000000000 0.41666666666667 26.982 > 8 94 Al 0.75000000000000 0.50000000000000 0.41666666666667 26.982 > 8 95 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 8 96 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 8 *97 As 0.14876548292109 0.39508395761700 0.00000000000000 74.922 > 9 98 As 0.64876548292109 0.39508395761700 0.00000000000000 74.922 > 9 99 As 0.14876548292109 0.39508395761700 0.33333333333333 74.922 > 9 100 As 0.64876548292109 0.39508395761700 0.33333333333333 74.922 > 9 101 As 0.14876548292109 0.39508395761700 0.66666666666667 74.922 > 9 102 As 0.64876548292109 0.39508395761700 0.66666666666667 74.922 > 9 103 As 0.10123451707891 0.10491604238299 0.16666666666667 74.922 > 10 104 As 0.60123451707891 0.10491604238299 0.16666666666667 74.922 > 10 105 As 0.10123451707891 0.10491604238299 0.50000000000000 74.922 > 10 106 As 0.60123451707891 0.10491604238299 0.50000000000000 74.922 > 10 107 As 0.10123451707891 0.10491604238299 0.83333333333333 74.922 > 10 108 As 0.60123451707891 0.10491604238299 0.83333333333333 74.922 > 10 109 As 0.39876548292109 0.10491604238299 0.00000000000000 74.922 > 11 110 As 0.89876548292109 0.10491604238299 0.00000000000000 74.922 > 11 111 As 0.39876548292109 0.10491604238299 0.33333333333333 74.922 > 11 112 As 0.89876548292109 0.10491604238299 0.33333333333333 74.922 > 11 113 As 0.39876548292109 0.10491604238299 0.66666666666667 74.922 > 11 114 As 0.89876548292109 0.10491604238299 0.66666666666667 74.922 > 11 115 As 0.35123451707891 0.39508395761700 0.16666666666667 74.922 > 12 116 As 0.85123451707891 0.39508395761700 0.16666666666667 74.922 > 12 117 As 0.35123451707891 0.39508395761700 0.50000000000000 74.922 > 12 118 As 0.85123451707891 0.39508395761700 0.50000000000000 74.922 > 12 119 As 0.35123451707891 0.39508395761700 0.83333333333333 74.922 > 12 120 As 0.85123451707891 0.39508395761700 0.83333333333333 74.922 > 12 121 As 0.39876548292109 0.89508395761700 0.16666666666667 74.922 > 9 122 As 0.89876548292109 0.89508395761700 0.16666666666667 74.922 > 9 123 As 0.39876548292109 0.89508395761700 0.50000000000000 74.922 > 9 124 As 0.89876548292109 0.89508395761700 0.50000000000000 74.922 > 9 125 As 0.39876548292109 0.89508395761700 0.83333333333333 74.922 > 9 126 As 0.89876548292109 0.89508395761700 0.83333333333333 74.922 > 9 127 As 0.35123451707891 0.60491604238300 0.00000000000000 74.922 > 10 128 As 0.85123451707891 0.60491604238300 0.00000000000000 74.922 > 10 129 As 0.35123451707891 0.60491604238300 0.33333333333333 74.922 > 10 130 As 0.85123451707891 0.60491604238300 0.33333333333333 74.922 > 10 131 As 0.35123451707891 0.60491604238300 0.66666666666667 74.922 > 10 132 As 0.85123451707891 0.60491604238300 0.66666666666667 74.922 > 10 133 As 0.14876548292109 0.60491604238300 0.16666666666667 74.922 > 11 134 As 0.64876548292109 0.60491604238300 0.16666666666667 74.922 > 11 135 As 0.14876548292109 0.60491604238300 0.50000000000000 74.922 > 11 136 As 0.64876548292109 0.60491604238300 0.50000000000000 74.922 > 11 137 As 0.14876548292109 0.60491604238300 0.83333333333333 74.922 > 11 138 As 0.64876548292109 0.60491604238300 0.83333333333333 74.922 > 11 139 As 0.10123451707891 0.89508395761700 0.00000000000000 74.922 > 12 140 As 0.60123451707891 0.89508395761700 0.00000000000000 74.922 > 12 141 As 0.10123451707891 0.89508395761700 0.33333333333333 74.922 > 12 142 As 0.60123451707891 0.89508395761700 0.33333333333333 74.922 > 12 143 As 0.10123451707891 0.89508395761700 0.66666666666667 74.922 > 12 144 As 0.60123451707891 0.89508395761700 0.66666666666667 74.922 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7077519 0.0000000 0.0000000 0.0000000 7.2336749 0.0000000 0.0000000 0.0000000 9.8601053 -------------------------- Born effective charges -------------------------- 1 Na 0.9639457 0.3422061 0.0000000 0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 2 Na 0.9639457 0.3422061 0.0000000 0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 3 Na 0.9639457 -0.3422061 0.0000000 -0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 4 Na 0.9639457 -0.3422061 0.0000000 -0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 5 Na 1.3860847 0.0000000 0.0000000 0.0000000 0.3139825 0.0000000 0.0000000 0.0000000 0.8170514 6 Na 1.3860847 0.0000000 0.0000000 0.0000000 0.3139825 0.0000000 0.0000000 0.0000000 0.8170514 7 Al 1.2368858 0.0000000 0.0000000 0.0000000 1.1220265 0.0000000 0.0000000 0.0000000 3.0701461 8 Al 1.2368858 0.0000000 0.0000000 0.0000000 1.1220265 0.0000000 0.0000000 0.0000000 3.0701461 9 As -2.2754310 -0.8209306 0.0000000 -0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 10 As -2.2754310 -0.8209306 0.0000000 -0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 11 As -2.2754310 0.8209306 0.0000000 0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 12 As -2.2754310 0.8209306 0.0000000 0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 9540/9540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 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: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 240 - Time: 1.580 Solver_block: 200 / 240 - Time: 1.591 Solver_block: 240 / 240 - Time: 0.704 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.901 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 9540/9540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 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: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), 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 2026-01-07 22:56:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:56:06]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.411016430000000 6.796131860000001 3.068558620000000 b 3.411016430000000 -6.796131860000001 3.068558620000000 c 3.411016430000000 6.796131860000001 -3.068558620000000 Atomic positions (fractional): 1 Na 0.81266525103792 0.80311663530482 0.61578188634274 22.990 2 Na 0.18733474896208 0.19688336469518 0.38421811365726 22.990 3 Na 0.68733474896208 0.30311663530482 0.99045138426690 22.990 4 Na 0.31266525103792 0.69688336469518 0.00954861573310 22.990 5 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 6 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 7 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 8 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 9 As 0.39508395761700 0.29753096584218 0.69261492345919 74.922 10 As 0.60491604238300 0.70246903415782 0.30738507654081 74.922 11 As 0.10491604238299 0.79753096584218 0.90244700822518 74.922 12 As 0.89508395761700 0.20246903415782 0.09755299177482 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.644065720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.592263720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.411351719999999 Atomic positions (fractional): 1 Na 0.15155831765241 0.31266525103792 0.16666666666667 22.990 > 1 2 Na 0.65155831765241 0.31266525103792 0.16666666666667 22.990 > 1 3 Na 0.15155831765241 0.31266525103792 0.50000000000000 22.990 > 1 4 Na 0.65155831765241 0.31266525103792 0.50000000000000 22.990 > 1 5 Na 0.15155831765241 0.31266525103792 0.83333333333333 22.990 > 1 6 Na 0.65155831765241 0.31266525103792 0.83333333333333 22.990 > 1 7 Na 0.09844168234759 0.18733474896208 0.00000000000000 22.990 > 7 8 Na 0.59844168234759 0.18733474896208 0.00000000000000 22.990 > 7 9 Na 0.09844168234759 0.18733474896208 0.33333333333333 22.990 > 7 10 Na 0.59844168234759 0.18733474896208 0.33333333333333 22.990 > 7 11 Na 0.09844168234759 0.18733474896208 0.66666666666667 22.990 > 7 12 Na 0.59844168234759 0.18733474896208 0.66666666666667 22.990 > 7 13 Na 0.40155831765241 0.18733474896208 0.16666666666667 22.990 > 13 14 Na 0.90155831765241 0.18733474896208 0.16666666666667 22.990 > 13 15 Na 0.40155831765241 0.18733474896208 0.50000000000000 22.990 > 13 16 Na 0.90155831765241 0.18733474896208 0.50000000000000 22.990 > 13 17 Na 0.40155831765241 0.18733474896208 0.83333333333333 22.990 > 13 18 Na 0.90155831765241 0.18733474896208 0.83333333333333 22.990 > 13 19 Na 0.34844168234759 0.31266525103792 0.00000000000000 22.990 > 19 20 Na 0.84844168234759 0.31266525103792 0.00000000000000 22.990 > 19 21 Na 0.34844168234759 0.31266525103792 0.33333333333333 22.990 > 19 22 Na 0.84844168234759 0.31266525103792 0.33333333333333 22.990 > 19 23 Na 0.34844168234759 0.31266525103792 0.66666666666667 22.990 > 19 24 Na 0.84844168234759 0.31266525103792 0.66666666666667 22.990 > 19 25 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 25 26 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 25 27 Na 0.25000000000000 0.00000000000000 0.58333333333333 22.990 > 25 28 Na 0.75000000000000 0.00000000000000 0.58333333333333 22.990 > 25 29 Na 0.25000000000000 0.00000000000000 0.91666666666667 22.990 > 25 30 Na 0.75000000000000 0.00000000000000 0.91666666666667 22.990 > 25 31 Na 0.25000000000000 0.00000000000000 0.08333333333333 22.990 > 31 32 Na 0.75000000000000 0.00000000000000 0.08333333333333 22.990 > 31 33 Na 0.25000000000000 0.00000000000000 0.41666666666667 22.990 > 31 34 Na 0.75000000000000 0.00000000000000 0.41666666666667 22.990 > 31 35 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 31 36 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 31 37 Na 0.40155831765241 0.81266525103792 0.00000000000000 22.990 > 1 38 Na 0.90155831765241 0.81266525103792 0.00000000000000 22.990 > 1 39 Na 0.40155831765241 0.81266525103792 0.33333333333333 22.990 > 1 40 Na 0.90155831765241 0.81266525103792 0.33333333333333 22.990 > 1 41 Na 0.40155831765241 0.81266525103792 0.66666666666667 22.990 > 1 42 Na 0.90155831765241 0.81266525103792 0.66666666666667 22.990 > 1 43 Na 0.34844168234759 0.68733474896208 0.16666666666667 22.990 > 7 44 Na 0.84844168234759 0.68733474896208 0.16666666666667 22.990 > 7 45 Na 0.34844168234759 0.68733474896208 0.50000000000000 22.990 > 7 46 Na 0.84844168234759 0.68733474896208 0.50000000000000 22.990 > 7 47 Na 0.34844168234759 0.68733474896208 0.83333333333333 22.990 > 7 48 Na 0.84844168234759 0.68733474896208 0.83333333333333 22.990 > 7 49 Na 0.15155831765241 0.68733474896208 0.00000000000000 22.990 > 13 50 Na 0.65155831765241 0.68733474896208 0.00000000000000 22.990 > 13 51 Na 0.15155831765241 0.68733474896208 0.33333333333333 22.990 > 13 52 Na 0.65155831765241 0.68733474896208 0.33333333333333 22.990 > 13 53 Na 0.15155831765241 0.68733474896208 0.66666666666667 22.990 > 13 54 Na 0.65155831765241 0.68733474896208 0.66666666666667 22.990 > 13 55 Na 0.09844168234759 0.81266525103792 0.16666666666667 22.990 > 19 56 Na 0.59844168234759 0.81266525103792 0.16666666666667 22.990 > 19 57 Na 0.09844168234759 0.81266525103792 0.50000000000000 22.990 > 19 58 Na 0.59844168234759 0.81266525103792 0.50000000000000 22.990 > 19 59 Na 0.09844168234759 0.81266525103792 0.83333333333333 22.990 > 19 60 Na 0.59844168234759 0.81266525103792 0.83333333333333 22.990 > 19 61 Na 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 25 62 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 25 63 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 25 64 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 25 65 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 25 66 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 25 67 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 31 68 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 31 69 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 31 70 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 31 71 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 31 72 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 31 73 Al 0.00000000000000 0.00000000000000 0.08333333333333 26.982 > 73 74 Al 0.50000000000000 0.00000000000000 0.08333333333333 26.982 > 73 75 Al 0.00000000000000 0.00000000000000 0.41666666666667 26.982 > 73 76 Al 0.50000000000000 0.00000000000000 0.41666666666667 26.982 > 73 77 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 73 78 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 73 79 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 79 80 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 79 81 Al 0.00000000000000 0.00000000000000 0.58333333333333 26.982 > 79 82 Al 0.50000000000000 0.00000000000000 0.58333333333333 26.982 > 79 83 Al 0.00000000000000 0.00000000000000 0.91666666666667 26.982 > 79 84 Al 0.50000000000000 0.00000000000000 0.91666666666667 26.982 > 79 85 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 73 86 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 73 87 Al 0.25000000000000 0.50000000000000 0.58333333333333 26.982 > 73 88 Al 0.75000000000000 0.50000000000000 0.58333333333333 26.982 > 73 89 Al 0.25000000000000 0.50000000000000 0.91666666666667 26.982 > 73 90 Al 0.75000000000000 0.50000000000000 0.91666666666667 26.982 > 73 91 Al 0.25000000000000 0.50000000000000 0.08333333333333 26.982 > 79 92 Al 0.75000000000000 0.50000000000000 0.08333333333333 26.982 > 79 93 Al 0.25000000000000 0.50000000000000 0.41666666666667 26.982 > 79 94 Al 0.75000000000000 0.50000000000000 0.41666666666667 26.982 > 79 95 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 79 96 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 79 97 As 0.14876548292109 0.39508395761700 0.00000000000000 74.922 > 97 98 As 0.64876548292109 0.39508395761700 0.00000000000000 74.922 > 97 99 As 0.14876548292109 0.39508395761700 0.33333333333333 74.922 > 97 100 As 0.64876548292109 0.39508395761700 0.33333333333333 74.922 > 97 101 As 0.14876548292109 0.39508395761700 0.66666666666667 74.922 > 97 102 As 0.64876548292109 0.39508395761700 0.66666666666667 74.922 > 97 103 As 0.10123451707891 0.10491604238299 0.16666666666667 74.922 > 103 104 As 0.60123451707891 0.10491604238299 0.16666666666667 74.922 > 103 105 As 0.10123451707891 0.10491604238299 0.50000000000000 74.922 > 103 106 As 0.60123451707891 0.10491604238299 0.50000000000000 74.922 > 103 107 As 0.10123451707891 0.10491604238299 0.83333333333333 74.922 > 103 108 As 0.60123451707891 0.10491604238299 0.83333333333333 74.922 > 103 109 As 0.39876548292109 0.10491604238299 0.00000000000000 74.922 > 109 110 As 0.89876548292109 0.10491604238299 0.00000000000000 74.922 > 109 111 As 0.39876548292109 0.10491604238299 0.33333333333333 74.922 > 109 112 As 0.89876548292109 0.10491604238299 0.33333333333333 74.922 > 109 113 As 0.39876548292109 0.10491604238299 0.66666666666667 74.922 > 109 114 As 0.89876548292109 0.10491604238299 0.66666666666667 74.922 > 109 115 As 0.35123451707891 0.39508395761700 0.16666666666667 74.922 > 115 116 As 0.85123451707891 0.39508395761700 0.16666666666667 74.922 > 115 117 As 0.35123451707891 0.39508395761700 0.50000000000000 74.922 > 115 118 As 0.85123451707891 0.39508395761700 0.50000000000000 74.922 > 115 119 As 0.35123451707891 0.39508395761700 0.83333333333333 74.922 > 115 120 As 0.85123451707891 0.39508395761700 0.83333333333333 74.922 > 115 121 As 0.39876548292109 0.89508395761700 0.16666666666667 74.922 > 97 122 As 0.89876548292109 0.89508395761700 0.16666666666667 74.922 > 97 123 As 0.39876548292109 0.89508395761700 0.50000000000000 74.922 > 97 124 As 0.89876548292109 0.89508395761700 0.50000000000000 74.922 > 97 125 As 0.39876548292109 0.89508395761700 0.83333333333333 74.922 > 97 126 As 0.89876548292109 0.89508395761700 0.83333333333333 74.922 > 97 127 As 0.35123451707891 0.60491604238300 0.00000000000000 74.922 > 103 128 As 0.85123451707891 0.60491604238300 0.00000000000000 74.922 > 103 129 As 0.35123451707891 0.60491604238300 0.33333333333333 74.922 > 103 130 As 0.85123451707891 0.60491604238300 0.33333333333333 74.922 > 103 131 As 0.35123451707891 0.60491604238300 0.66666666666667 74.922 > 103 132 As 0.85123451707891 0.60491604238300 0.66666666666667 74.922 > 103 133 As 0.14876548292109 0.60491604238300 0.16666666666667 74.922 > 109 134 As 0.64876548292109 0.60491604238300 0.16666666666667 74.922 > 109 135 As 0.14876548292109 0.60491604238300 0.50000000000000 74.922 > 109 136 As 0.64876548292109 0.60491604238300 0.50000000000000 74.922 > 109 137 As 0.14876548292109 0.60491604238300 0.83333333333333 74.922 > 109 138 As 0.64876548292109 0.60491604238300 0.83333333333333 74.922 > 109 139 As 0.10123451707891 0.89508395761700 0.00000000000000 74.922 > 115 140 As 0.60123451707891 0.89508395761700 0.00000000000000 74.922 > 115 141 As 0.10123451707891 0.89508395761700 0.33333333333333 74.922 > 115 142 As 0.60123451707891 0.89508395761700 0.33333333333333 74.922 > 115 143 As 0.10123451707891 0.89508395761700 0.66666666666667 74.922 > 115 144 As 0.60123451707891 0.89508395761700 0.66666666666667 74.922 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7077519 0.0000000 0.0000000 0.0000000 7.2336749 0.0000000 0.0000000 0.0000000 9.8601053 -------------------------- Born effective charges -------------------------- 1 Na 0.9639457 0.3422061 0.0000000 0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 2 Na 0.9639457 0.3422061 0.0000000 0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 3 Na 0.9639457 -0.3422061 0.0000000 -0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 4 Na 0.9639457 -0.3422061 0.0000000 -0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 5 Na 1.3860847 0.0000000 0.0000000 0.0000000 0.3139825 0.0000000 0.0000000 0.0000000 0.8170514 6 Na 1.3860847 0.0000000 0.0000000 0.0000000 0.3139825 0.0000000 0.0000000 0.0000000 0.8170514 7 Al 1.2368858 0.0000000 0.0000000 0.0000000 1.1220265 0.0000000 0.0000000 0.0000000 3.0701461 8 Al 1.2368858 0.0000000 0.0000000 0.0000000 1.1220265 0.0000000 0.0000000 0.0000000 3.0701461 9 As -2.2754310 -0.8209306 0.0000000 -0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 10 As -2.2754310 -0.8209306 0.0000000 -0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 11 As -2.2754310 0.8209306 0.0000000 0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 12 As -2.2754310 0.8209306 0.0000000 0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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 2026-01-07 22:56:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:56:24]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.411016430000000 6.796131860000001 3.068558620000000 b 3.411016430000000 -6.796131860000001 3.068558620000000 c 3.411016430000000 6.796131860000001 -3.068558620000000 Atomic positions (fractional): 1 Na 0.81266525103792 0.80311663530482 0.61578188634274 22.990 2 Na 0.18733474896208 0.19688336469518 0.38421811365726 22.990 3 Na 0.68733474896208 0.30311663530482 0.99045138426690 22.990 4 Na 0.31266525103792 0.69688336469518 0.00954861573310 22.990 5 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 6 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 7 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 8 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 9 As 0.39508395761700 0.29753096584218 0.69261492345919 74.922 10 As 0.60491604238300 0.70246903415782 0.30738507654081 74.922 11 As 0.10491604238299 0.79753096584218 0.90244700822518 74.922 12 As 0.89508395761700 0.20246903415782 0.09755299177482 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.644065720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.592263720000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.411351719999999 Atomic positions (fractional): 1 Na 0.15155831765241 0.31266525103792 0.16666666666667 22.990 > 1 2 Na 0.65155831765241 0.31266525103792 0.16666666666667 22.990 > 1 3 Na 0.15155831765241 0.31266525103792 0.50000000000000 22.990 > 1 4 Na 0.65155831765241 0.31266525103792 0.50000000000000 22.990 > 1 5 Na 0.15155831765241 0.31266525103792 0.83333333333333 22.990 > 1 6 Na 0.65155831765241 0.31266525103792 0.83333333333333 22.990 > 1 7 Na 0.09844168234759 0.18733474896208 0.00000000000000 22.990 > 7 8 Na 0.59844168234759 0.18733474896208 0.00000000000000 22.990 > 7 9 Na 0.09844168234759 0.18733474896208 0.33333333333333 22.990 > 7 10 Na 0.59844168234759 0.18733474896208 0.33333333333333 22.990 > 7 11 Na 0.09844168234759 0.18733474896208 0.66666666666667 22.990 > 7 12 Na 0.59844168234759 0.18733474896208 0.66666666666667 22.990 > 7 13 Na 0.40155831765241 0.18733474896208 0.16666666666667 22.990 > 13 14 Na 0.90155831765241 0.18733474896208 0.16666666666667 22.990 > 13 15 Na 0.40155831765241 0.18733474896208 0.50000000000000 22.990 > 13 16 Na 0.90155831765241 0.18733474896208 0.50000000000000 22.990 > 13 17 Na 0.40155831765241 0.18733474896208 0.83333333333333 22.990 > 13 18 Na 0.90155831765241 0.18733474896208 0.83333333333333 22.990 > 13 19 Na 0.34844168234759 0.31266525103792 0.00000000000000 22.990 > 19 20 Na 0.84844168234759 0.31266525103792 0.00000000000000 22.990 > 19 21 Na 0.34844168234759 0.31266525103792 0.33333333333333 22.990 > 19 22 Na 0.84844168234759 0.31266525103792 0.33333333333333 22.990 > 19 23 Na 0.34844168234759 0.31266525103792 0.66666666666667 22.990 > 19 24 Na 0.84844168234759 0.31266525103792 0.66666666666667 22.990 > 19 25 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 25 26 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 25 27 Na 0.25000000000000 0.00000000000000 0.58333333333333 22.990 > 25 28 Na 0.75000000000000 0.00000000000000 0.58333333333333 22.990 > 25 29 Na 0.25000000000000 0.00000000000000 0.91666666666667 22.990 > 25 30 Na 0.75000000000000 0.00000000000000 0.91666666666667 22.990 > 25 31 Na 0.25000000000000 0.00000000000000 0.08333333333333 22.990 > 31 32 Na 0.75000000000000 0.00000000000000 0.08333333333333 22.990 > 31 33 Na 0.25000000000000 0.00000000000000 0.41666666666667 22.990 > 31 34 Na 0.75000000000000 0.00000000000000 0.41666666666667 22.990 > 31 35 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 31 36 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 31 37 Na 0.40155831765241 0.81266525103792 0.00000000000000 22.990 > 1 38 Na 0.90155831765241 0.81266525103792 0.00000000000000 22.990 > 1 39 Na 0.40155831765241 0.81266525103792 0.33333333333333 22.990 > 1 40 Na 0.90155831765241 0.81266525103792 0.33333333333333 22.990 > 1 41 Na 0.40155831765241 0.81266525103792 0.66666666666667 22.990 > 1 42 Na 0.90155831765241 0.81266525103792 0.66666666666667 22.990 > 1 43 Na 0.34844168234759 0.68733474896208 0.16666666666667 22.990 > 7 44 Na 0.84844168234759 0.68733474896208 0.16666666666667 22.990 > 7 45 Na 0.34844168234759 0.68733474896208 0.50000000000000 22.990 > 7 46 Na 0.84844168234759 0.68733474896208 0.50000000000000 22.990 > 7 47 Na 0.34844168234759 0.68733474896208 0.83333333333333 22.990 > 7 48 Na 0.84844168234759 0.68733474896208 0.83333333333333 22.990 > 7 49 Na 0.15155831765241 0.68733474896208 0.00000000000000 22.990 > 13 50 Na 0.65155831765241 0.68733474896208 0.00000000000000 22.990 > 13 51 Na 0.15155831765241 0.68733474896208 0.33333333333333 22.990 > 13 52 Na 0.65155831765241 0.68733474896208 0.33333333333333 22.990 > 13 53 Na 0.15155831765241 0.68733474896208 0.66666666666667 22.990 > 13 54 Na 0.65155831765241 0.68733474896208 0.66666666666667 22.990 > 13 55 Na 0.09844168234759 0.81266525103792 0.16666666666667 22.990 > 19 56 Na 0.59844168234759 0.81266525103792 0.16666666666667 22.990 > 19 57 Na 0.09844168234759 0.81266525103792 0.50000000000000 22.990 > 19 58 Na 0.59844168234759 0.81266525103792 0.50000000000000 22.990 > 19 59 Na 0.09844168234759 0.81266525103792 0.83333333333333 22.990 > 19 60 Na 0.59844168234759 0.81266525103792 0.83333333333333 22.990 > 19 61 Na 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 25 62 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 25 63 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 25 64 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 25 65 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 25 66 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 25 67 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 31 68 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 31 69 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 31 70 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 31 71 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 31 72 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 31 73 Al 0.00000000000000 0.00000000000000 0.08333333333333 26.982 > 73 74 Al 0.50000000000000 0.00000000000000 0.08333333333333 26.982 > 73 75 Al 0.00000000000000 0.00000000000000 0.41666666666667 26.982 > 73 76 Al 0.50000000000000 0.00000000000000 0.41666666666667 26.982 > 73 77 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 73 78 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 73 79 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 79 80 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 79 81 Al 0.00000000000000 0.00000000000000 0.58333333333333 26.982 > 79 82 Al 0.50000000000000 0.00000000000000 0.58333333333333 26.982 > 79 83 Al 0.00000000000000 0.00000000000000 0.91666666666667 26.982 > 79 84 Al 0.50000000000000 0.00000000000000 0.91666666666667 26.982 > 79 85 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 73 86 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 73 87 Al 0.25000000000000 0.50000000000000 0.58333333333333 26.982 > 73 88 Al 0.75000000000000 0.50000000000000 0.58333333333333 26.982 > 73 89 Al 0.25000000000000 0.50000000000000 0.91666666666667 26.982 > 73 90 Al 0.75000000000000 0.50000000000000 0.91666666666667 26.982 > 73 91 Al 0.25000000000000 0.50000000000000 0.08333333333333 26.982 > 79 92 Al 0.75000000000000 0.50000000000000 0.08333333333333 26.982 > 79 93 Al 0.25000000000000 0.50000000000000 0.41666666666667 26.982 > 79 94 Al 0.75000000000000 0.50000000000000 0.41666666666667 26.982 > 79 95 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 79 96 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 79 97 As 0.14876548292109 0.39508395761700 0.00000000000000 74.922 > 97 98 As 0.64876548292109 0.39508395761700 0.00000000000000 74.922 > 97 99 As 0.14876548292109 0.39508395761700 0.33333333333333 74.922 > 97 100 As 0.64876548292109 0.39508395761700 0.33333333333333 74.922 > 97 101 As 0.14876548292109 0.39508395761700 0.66666666666667 74.922 > 97 102 As 0.64876548292109 0.39508395761700 0.66666666666667 74.922 > 97 103 As 0.10123451707891 0.10491604238299 0.16666666666667 74.922 > 103 104 As 0.60123451707891 0.10491604238299 0.16666666666667 74.922 > 103 105 As 0.10123451707891 0.10491604238299 0.50000000000000 74.922 > 103 106 As 0.60123451707891 0.10491604238299 0.50000000000000 74.922 > 103 107 As 0.10123451707891 0.10491604238299 0.83333333333333 74.922 > 103 108 As 0.60123451707891 0.10491604238299 0.83333333333333 74.922 > 103 109 As 0.39876548292109 0.10491604238299 0.00000000000000 74.922 > 109 110 As 0.89876548292109 0.10491604238299 0.00000000000000 74.922 > 109 111 As 0.39876548292109 0.10491604238299 0.33333333333333 74.922 > 109 112 As 0.89876548292109 0.10491604238299 0.33333333333333 74.922 > 109 113 As 0.39876548292109 0.10491604238299 0.66666666666667 74.922 > 109 114 As 0.89876548292109 0.10491604238299 0.66666666666667 74.922 > 109 115 As 0.35123451707891 0.39508395761700 0.16666666666667 74.922 > 115 116 As 0.85123451707891 0.39508395761700 0.16666666666667 74.922 > 115 117 As 0.35123451707891 0.39508395761700 0.50000000000000 74.922 > 115 118 As 0.85123451707891 0.39508395761700 0.50000000000000 74.922 > 115 119 As 0.35123451707891 0.39508395761700 0.83333333333333 74.922 > 115 120 As 0.85123451707891 0.39508395761700 0.83333333333333 74.922 > 115 121 As 0.39876548292109 0.89508395761700 0.16666666666667 74.922 > 97 122 As 0.89876548292109 0.89508395761700 0.16666666666667 74.922 > 97 123 As 0.39876548292109 0.89508395761700 0.50000000000000 74.922 > 97 124 As 0.89876548292109 0.89508395761700 0.50000000000000 74.922 > 97 125 As 0.39876548292109 0.89508395761700 0.83333333333333 74.922 > 97 126 As 0.89876548292109 0.89508395761700 0.83333333333333 74.922 > 97 127 As 0.35123451707891 0.60491604238300 0.00000000000000 74.922 > 103 128 As 0.85123451707891 0.60491604238300 0.00000000000000 74.922 > 103 129 As 0.35123451707891 0.60491604238300 0.33333333333333 74.922 > 103 130 As 0.85123451707891 0.60491604238300 0.33333333333333 74.922 > 103 131 As 0.35123451707891 0.60491604238300 0.66666666666667 74.922 > 103 132 As 0.85123451707891 0.60491604238300 0.66666666666667 74.922 > 103 133 As 0.14876548292109 0.60491604238300 0.16666666666667 74.922 > 109 134 As 0.64876548292109 0.60491604238300 0.16666666666667 74.922 > 109 135 As 0.14876548292109 0.60491604238300 0.50000000000000 74.922 > 109 136 As 0.64876548292109 0.60491604238300 0.50000000000000 74.922 > 109 137 As 0.14876548292109 0.60491604238300 0.83333333333333 74.922 > 109 138 As 0.64876548292109 0.60491604238300 0.83333333333333 74.922 > 109 139 As 0.10123451707891 0.89508395761700 0.00000000000000 74.922 > 115 140 As 0.60123451707891 0.89508395761700 0.00000000000000 74.922 > 115 141 As 0.10123451707891 0.89508395761700 0.33333333333333 74.922 > 115 142 As 0.60123451707891 0.89508395761700 0.33333333333333 74.922 > 115 143 As 0.10123451707891 0.89508395761700 0.66666666666667 74.922 > 115 144 As 0.60123451707891 0.89508395761700 0.66666666666667 74.922 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7077519 0.0000000 0.0000000 0.0000000 7.2336749 0.0000000 0.0000000 0.0000000 9.8601053 -------------------------- Born effective charges -------------------------- 1 Na 0.9639457 0.3422061 0.0000000 0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 2 Na 0.9639457 0.3422061 0.0000000 0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 3 Na 0.9639457 -0.3422061 0.0000000 -0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 4 Na 0.9639457 -0.3422061 0.0000000 -0.1796033 1.4404499 0.0000000 0.0000000 0.0000000 1.2599388 5 Na 1.3860847 0.0000000 0.0000000 0.0000000 0.3139825 0.0000000 0.0000000 0.0000000 0.8170514 6 Na 1.3860847 0.0000000 0.0000000 0.0000000 0.3139825 0.0000000 0.0000000 0.0000000 0.8170514 7 Al 1.2368858 0.0000000 0.0000000 0.0000000 1.1220265 0.0000000 0.0000000 0.0000000 3.0701461 8 Al 1.2368858 0.0000000 0.0000000 0.0000000 1.1220265 0.0000000 0.0000000 0.0000000 3.0701461 9 As -2.2754310 -0.8209306 0.0000000 -0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 10 As -2.2754310 -0.8209306 0.0000000 -0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 11 As -2.2754310 0.8209306 0.0000000 0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 12 As -2.2754310 0.8209306 0.0000000 0.7398046 -2.1584544 0.0000000 0.0000000 0.0000000 -3.2035376 ---------------------------------------------------------------------------- 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 ... Generalized regular grid: [ 1 4 112 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 8 8 0 ] 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: 0.63, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/92) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 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 1.906 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.304 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.671 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 6.106 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 7.886 ( 0.000 0.000 0.000) 0.000 7.905 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 10.093 ( 0.000 0.000 0.000) 0.000 10.624 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/92) ======================= q-point: ( 0.00 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -0.000 -8.807 16.134) 18.381 1.051 ( -0.000 -9.335 15.702) 18.268 1.687 ( -0.000 -10.576 28.982) 30.851 2.043 ( -0.000 -6.227 4.688) 7.795 2.293 ( 0.000 2.334 7.632) 7.981 2.385 ( 0.000 6.485 0.887) 6.546 2.451 ( -0.000 -0.648 -5.865) 5.901 2.892 ( -0.000 -13.768 4.745) 14.563 2.925 ( 0.000 10.153 3.351) 10.691 3.029 ( 0.000 3.388 -5.175) 6.185 3.040 ( 0.000 1.932 6.722) 6.994 3.273 ( -0.000 -4.801 -1.264) 4.965 3.429 ( -0.000 -4.553 -4.193) 6.190 3.610 ( 0.000 0.550 4.662) 4.694 3.759 ( -0.000 2.654 -11.373) 11.678 3.838 ( 0.000 4.579 -2.346) 5.145 3.996 ( 0.000 1.724 -2.413) 2.965 4.123 ( -0.000 -0.740 -10.846) 10.871 4.462 ( 0.000 0.766 5.970) 6.019 4.728 ( 0.000 6.242 5.263) 8.165 4.946 ( 0.000 1.847 9.580) 9.757 4.961 ( 0.000 1.881 1.911) 2.682 5.241 ( -0.000 -5.796 -4.957) 7.626 5.653 ( -0.000 -0.110 -0.059) 0.125 5.675 ( 0.000 -1.755 7.122) 7.335 5.934 ( -0.000 -6.670 -3.069) 7.342 6.061 ( 0.000 5.623 0.931) 5.700 6.133 ( 0.000 1.391 -1.659) 2.165 6.278 ( -0.000 -0.577 -4.838) 4.872 6.807 ( -0.000 -0.172 -14.794) 14.795 7.860 ( 0.000 -0.946 4.497) 4.595 7.967 ( 0.000 0.083 3.342) 3.343 9.256 ( 0.000 14.371 19.379) 24.126 9.675 ( 0.000 -0.440 4.199) 4.222 9.928 ( -0.000 -5.733 -8.915) 10.599 10.374 ( -0.000 -1.689 -12.190) 12.306 ======================= Grid point 2 (3/92) ======================= q-point: ( 0.00 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.000 0.877 -1.947) 2.135 1.468 ( -0.000 -0.877 1.947) 2.135 2.158 ( -0.000 -5.524 -2.719) 6.157 2.158 ( 0.000 5.524 2.719) 6.157 2.566 ( -0.000 -11.183 0.551) 11.196 2.566 ( 0.000 11.183 -0.551) 11.196 2.627 ( -0.000 1.282 -10.177) 10.257 2.627 ( 0.000 -1.282 10.177) 10.257 3.048 ( 0.000 6.073 -13.617) 14.910 3.048 ( -0.000 -6.073 13.617) 14.910 3.264 ( -0.000 -0.257 -3.343) 3.353 3.264 ( 0.000 0.257 3.343) 3.353 3.322 ( 0.000 2.458 -3.772) 4.502 3.322 ( -0.000 -2.458 3.772) 4.502 3.725 ( -0.000 -3.860 -6.673) 7.709 3.725 ( 0.000 3.860 6.673) 7.709 3.884 ( -0.000 -1.949 -4.977) 5.345 3.884 ( 0.000 1.949 4.977) 5.345 4.624 ( -0.000 -5.230 -3.005) 6.032 4.624 ( 0.000 5.230 3.005) 6.032 4.992 ( -0.000 -1.060 -4.914) 5.027 4.992 ( 0.000 1.060 4.914) 5.027 5.669 ( -0.000 -3.255 -7.342) 8.031 5.669 ( 0.000 3.255 7.342) 8.031 5.969 ( -0.000 -5.695 1.946) 6.019 5.969 ( 0.000 5.695 -1.946) 6.019 6.019 ( -0.000 0.602 -8.032) 8.054 6.019 ( 0.000 -0.602 8.032) 8.054 6.139 ( -0.000 0.120 -8.472) 8.473 6.139 ( 0.000 -0.120 8.472) 8.473 8.024 ( -0.000 -2.185 0.797) 2.325 8.024 ( 0.000 2.185 -0.797) 2.325 9.717 ( 0.000 1.626 -4.101) 4.411 9.717 ( -0.000 -1.626 4.101) 4.411 9.877 ( -0.000 -3.803 -9.624) 10.348 9.877 ( 0.000 3.803 9.624) 10.348 ======================= Grid point 5 (4/92) ======================= q-point: (-0.01 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -1.186 11.367 -18.938) 22.119 0.775 ( 12.295 12.277 -11.619) 20.902 1.307 ( 14.241 19.795 -20.932) 32.137 2.038 ( 2.380 0.403 -0.633) 2.495 2.157 ( -0.198 -3.691 -5.173) 6.358 2.317 ( -8.493 -10.122 -5.324) 14.245 2.585 ( 1.247 4.931 -1.043) 5.192 2.618 ( -4.783 -3.799 -7.660) 9.797 2.769 ( 1.560 2.364 -1.921) 3.423 2.883 ( 0.904 9.124 -3.039) 9.659 3.235 ( 3.085 -0.392 4.366) 5.360 3.383 ( 2.854 0.598 3.709) 4.718 3.472 ( -2.788 1.508 0.903) 3.296 3.594 ( -0.367 -0.575 -3.697) 3.760 3.656 ( -5.918 4.652 4.086) 8.566 3.883 ( -4.918 -1.580 3.884) 6.463 4.124 ( 2.293 -10.815 0.229) 11.057 4.316 ( -1.782 -0.413 0.051) 1.830 4.355 ( -1.838 0.629 5.264) 5.611 4.482 ( 1.587 -1.466 -10.781) 10.996 4.831 ( -4.476 0.759 -5.893) 7.439 5.019 ( 5.711 -2.946 2.619) 6.939 5.348 ( -1.732 2.875 3.776) 5.052 5.588 ( 6.382 0.587 -4.477) 7.818 5.724 ( 4.937 -1.948 0.336) 5.318 5.937 ( -5.217 0.407 2.388) 5.752 6.015 ( -5.436 3.878 1.686) 6.887 6.137 ( 0.463 -0.945 0.512) 1.171 6.609 ( 12.470 -0.866 14.323) 19.011 7.044 ( 0.160 0.446 8.084) 8.098 7.743 ( -2.754 0.143 -3.676) 4.596 7.904 ( -0.419 -0.023 -2.431) 2.466 8.530 ( -15.506 -11.836 -33.867) 39.083 9.678 ( 4.210 -0.509 -1.490) 4.495 10.071 ( -3.718 4.973 6.197) 8.772 10.600 ( 3.187 0.608 6.673) 7.420 ======================= Grid point 6 (5/92) ======================= q-point: (-0.01 0.13 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 11.629 0.000 15.692) 19.531 0.593 ( 12.700 0.000 17.986) 22.018 1.090 ( 17.364 0.000 29.135) 33.917 2.021 ( 7.885 0.000 -0.426) 7.897 2.195 ( -1.642 -0.000 2.355) 2.871 2.436 ( -16.133 -0.000 4.357) 16.711 2.559 ( 2.591 0.000 1.780) 3.144 2.626 ( 0.436 0.000 -0.187) 0.474 2.783 ( -1.526 -0.000 1.709) 2.291 2.800 ( -7.273 -0.000 13.659) 15.475 3.235 ( 4.120 0.000 -4.029) 5.762 3.367 ( 4.188 0.000 -5.612) 7.003 3.446 ( -2.832 -0.000 -2.108) 3.531 3.598 ( -19.424 -0.000 -3.216) 19.688 3.608 ( 13.236 0.000 6.309) 14.663 3.899 ( -5.568 -0.000 -3.556) 6.607 4.254 ( 4.774 0.000 -0.543) 4.805 4.320 ( -2.022 -0.000 -11.620) 11.795 4.336 ( -2.596 -0.000 5.074) 5.699 4.497 ( 1.076 0.000 11.561) 11.611 4.821 ( -5.547 -0.000 5.718) 7.966 5.084 ( 3.528 0.000 -1.653) 3.896 5.272 ( 2.626 0.000 -2.535) 3.650 5.578 ( 7.297 0.000 4.024) 8.333 5.751 ( 6.442 0.000 -1.346) 6.581 5.816 ( -5.670 -0.000 -0.848) 5.733 6.097 ( -1.388 -0.000 -0.055) 1.389 6.119 ( -3.360 -0.000 -1.375) 3.631 6.618 ( 14.516 0.000 -15.473) 21.216 7.039 ( -0.089 -0.000 -7.911) 7.912 7.741 ( -2.743 -0.000 3.387) 4.358 7.904 ( -0.424 -0.000 2.352) 2.390 8.666 ( -25.076 -0.000 33.462) 41.815 9.705 ( 4.219 0.000 -0.321) 4.231 10.001 ( -1.922 -0.000 -5.035) 5.390 10.595 ( 3.363 0.000 -6.801) 7.587 ======================= Grid point 7 (6/92) ======================= q-point: (-0.01 0.38 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 0.837 -1.625 13.455) 13.578 1.375 ( 7.133 -3.964 12.314) 14.773 2.101 ( -2.019 2.221 5.575) 6.332 2.203 ( 1.890 -5.937 11.634) 13.197 2.290 ( -1.964 0.923 -3.667) 4.261 2.447 ( 0.075 2.525 5.850) 6.372 2.662 ( 6.793 0.949 8.831) 11.182 2.732 ( -6.530 -6.697 0.287) 9.358 2.882 ( -1.286 2.542 -7.386) 7.917 3.034 ( 0.287 -6.373 4.643) 7.890 3.086 ( -8.529 3.840 3.498) 9.986 3.228 ( -9.000 -2.462 -4.817) 10.501 3.317 ( 0.988 -0.252 -0.331) 1.072 3.483 ( -2.056 2.457 -12.023) 12.443 3.614 ( -7.205 -1.044 0.936) 7.340 3.817 ( -4.913 -0.508 -10.399) 11.512 3.886 ( 10.689 1.089 5.371) 12.012 4.101 ( 6.990 4.466 -3.319) 8.934 4.577 ( -0.555 1.869 6.946) 7.214 4.773 ( 3.905 2.315 -0.351) 4.553 4.993 ( -2.189 -4.064 -1.152) 4.758 5.084 ( 5.452 4.580 -3.212) 7.811 5.390 ( 2.212 -1.509 17.843) 18.043 5.699 ( 3.635 -1.425 -0.377) 3.922 5.827 ( 1.834 -6.330 2.494) 7.047 5.888 ( -0.563 -1.567 3.750) 4.103 5.999 ( -5.085 6.390 0.591) 8.188 6.137 ( -0.088 0.662 0.771) 1.021 6.217 ( 4.175 0.821 -8.596) 9.592 6.461 ( 0.238 -0.340 -18.487) 18.492 7.931 ( -0.918 -1.545 3.962) 4.351 8.036 ( 0.301 0.642 2.601) 2.696 9.515 ( -7.973 7.567 18.617) 21.620 9.783 ( 2.757 -2.319 -2.217) 4.230 9.842 ( 3.708 -0.338 1.451) 3.996 10.089 ( 1.183 -2.742 -17.211) 17.468 ======================= Grid point 8 (7/92) ======================= q-point: (-0.01 -0.37 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.712 7.611 -9.490) 12.185 1.482 ( 4.654 7.361 -6.459) 10.842 2.058 ( -3.347 -2.244 -4.638) 6.145 2.193 ( -0.698 -5.788 0.860) 5.893 2.335 ( 0.946 2.968 -10.779) 11.220 2.452 ( -3.401 2.592 -8.308) 9.343 2.619 ( 2.966 -2.139 1.112) 3.822 2.785 ( -1.156 -5.759 -0.351) 5.885 2.898 ( 3.727 9.816 -3.132) 10.957 3.048 ( -6.055 -0.962 -0.433) 6.146 3.195 ( -2.999 8.622 -0.332) 9.135 3.276 ( -8.786 3.283 4.300) 10.318 3.326 ( -4.221 1.344 3.619) 5.720 3.403 ( -1.380 -5.481 12.822) 14.013 3.591 ( -3.968 -3.955 -1.150) 5.720 3.800 ( -0.083 -2.412 3.176) 3.989 3.899 ( 6.061 2.109 -0.605) 6.446 4.023 ( 4.146 -2.450 1.716) 5.112 4.564 ( 2.719 -0.409 -7.349) 7.847 4.772 ( 7.446 2.222 -0.066) 7.771 4.956 ( 3.602 -5.341 -0.623) 6.472 5.056 ( -3.541 -0.206 3.254) 4.813 5.420 ( 2.134 1.752 -17.024) 17.247 5.744 ( 2.232 2.440 -0.576) 3.356 5.806 ( -4.636 -7.819 -2.877) 9.535 5.873 ( 1.242 -0.651 -6.805) 6.948 6.017 ( 1.481 0.444 0.684) 1.691 6.116 ( -0.399 2.894 1.541) 3.303 6.211 ( 3.366 0.577 9.043) 9.667 6.470 ( 0.370 0.583 18.295) 18.308 7.966 ( -1.198 2.026 -4.442) 5.027 8.020 ( 0.421 -1.055 -1.690) 2.037 9.350 ( -6.020 -9.614 -21.160) 24.009 9.759 ( 4.483 -2.867 -1.834) 5.628 9.917 ( 2.408 5.576 4.732) 7.699 10.154 ( -0.507 3.997 15.354) 15.874 ======================= Grid point 9 (8/92) ======================= q-point: (-0.02 -0.23 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 3.194 5.708 -14.293) 15.718 1.398 ( 7.523 7.299 -10.631) 14.929 1.927 ( -1.926 -2.249 -8.213) 8.730 2.034 ( -2.025 1.792 -6.199) 6.763 2.167 ( -1.095 -3.239 -9.567) 10.159 2.266 ( 0.386 -3.334 -6.090) 6.953 2.617 ( -2.473 -0.415 -1.374) 2.859 2.745 ( 0.035 2.521 4.624) 5.267 2.974 ( 2.965 12.019 -0.587) 12.393 3.054 ( -10.203 0.186 6.762) 12.242 3.102 ( -8.508 3.523 0.931) 9.255 3.195 ( 3.764 7.050 3.597) 8.764 3.339 ( 1.109 -0.145 4.261) 4.405 3.491 ( -5.198 -3.563 4.937) 8.005 3.625 ( -2.414 -4.146 7.101) 8.570 3.927 ( -1.385 -1.253 9.342) 9.527 3.991 ( 7.321 0.541 -7.101) 10.213 4.122 ( 7.438 -2.894 -0.599) 8.004 4.441 ( 0.338 0.752 -8.216) 8.257 4.740 ( 3.150 -0.805 -12.835) 13.240 4.926 ( -3.077 0.976 -4.922) 5.886 5.117 ( 6.058 -1.608 -1.033) 6.353 5.183 ( -5.461 -5.371 -2.065) 7.933 5.719 ( -2.469 -6.440 0.169) 6.899 5.769 ( 2.254 -0.548 -1.270) 2.645 5.822 ( 5.072 1.400 -2.179) 5.695 6.053 ( 0.173 3.241 0.990) 3.393 6.138 ( -0.132 2.631 1.015) 2.824 6.509 ( 4.734 -0.932 10.485) 11.542 6.821 ( -0.006 0.488 14.853) 14.862 7.793 ( -3.289 0.778 -6.930) 7.711 7.964 ( -0.392 -0.070 -3.767) 3.788 8.702 ( -8.147 -6.448 -24.900) 26.980 9.802 ( 3.565 -0.247 -3.214) 4.806 10.024 ( 0.024 3.138 1.557) 3.503 10.473 ( 1.926 1.449 13.761) 13.971 ======================= Grid point 10 (9/92) ======================= q-point: (-0.02 0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 16.101 -4.019 0.000) 16.595 1.070 ( 18.054 5.959 0.000) 19.012 1.410 ( 16.106 16.196 0.000) 22.841 1.940 ( -8.948 -7.429 -0.000) 11.630 2.028 ( -3.415 -1.328 -0.000) 3.664 2.066 ( -1.848 -5.448 -0.000) 5.753 2.523 ( 7.000 12.280 0.000) 14.135 2.765 ( 4.896 -0.570 0.000) 4.929 2.841 ( -1.479 5.414 0.000) 5.613 2.852 ( 3.809 4.310 0.000) 5.752 3.224 ( -14.182 -1.239 -0.000) 14.236 3.400 ( 5.671 -0.159 0.000) 5.673 3.466 ( -3.591 9.244 0.000) 9.917 3.504 ( 4.561 -1.910 0.000) 4.944 3.725 ( -8.870 0.702 -0.000) 8.898 3.890 ( 13.028 -3.485 0.000) 13.486 4.108 ( -0.226 -8.816 -0.000) 8.819 4.216 ( -1.423 -0.602 -0.000) 1.545 4.445 ( 2.684 -0.419 0.000) 2.717 4.525 ( -9.342 0.448 -0.000) 9.352 4.540 ( 0.963 1.556 0.000) 1.830 5.169 ( 4.220 -3.634 -0.000) 5.569 5.258 ( -7.757 -1.726 -0.000) 7.946 5.761 ( 9.998 0.147 0.000) 9.999 5.783 ( -1.851 4.364 0.000) 4.741 5.864 ( -3.223 -7.596 -0.000) 8.252 5.961 ( 2.165 4.285 0.000) 4.801 6.143 ( -1.610 2.346 0.000) 2.845 6.953 ( -1.048 -5.368 -0.000) 5.469 7.134 ( -0.571 0.867 0.000) 1.038 7.624 ( -4.090 -0.237 -0.000) 4.097 7.858 ( -0.831 -0.037 -0.000) 0.832 7.936 ( 0.847 0.282 0.000) 0.893 9.715 ( 1.186 -0.952 -0.000) 1.521 10.016 ( -5.124 3.229 -0.000) 6.057 10.753 ( 4.094 0.144 0.000) 4.097 ======================= Grid point 11 (10/92) ======================= q-point: (-0.02 0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 16.068 0.000 10.884) 19.408 1.228 ( 10.273 0.000 18.210) 20.908 1.785 ( 4.461 0.000 15.782) 16.400 2.159 ( -10.694 -0.000 3.787) 11.345 2.234 ( 8.689 0.000 3.558) 9.389 2.258 ( -5.469 -0.000 6.510) 8.502 2.602 ( -2.717 -0.000 -5.615) 6.238 2.697 ( -1.288 -0.000 8.522) 8.618 2.849 ( 1.315 0.000 3.243) 3.499 2.861 ( -2.715 -0.000 1.304) 3.012 3.002 ( -9.261 -0.000 -10.362) 13.897 3.290 ( -2.340 -0.000 3.998) 4.633 3.295 ( 1.331 0.000 -9.339) 9.433 3.442 ( 6.731 0.000 -0.352) 6.741 3.689 ( -4.972 -0.000 -6.014) 7.803 3.932 ( -6.616 -0.000 -14.109) 15.583 4.069 ( 13.889 0.000 4.820) 14.702 4.256 ( -3.646 -0.000 0.400) 3.668 4.423 ( -0.417 0.000 7.764) 7.775 4.773 ( 1.538 0.000 12.130) 12.227 4.830 ( -3.057 -0.000 1.855) 3.576 5.171 ( 3.513 0.000 3.373) 4.870 5.302 ( 0.593 0.000 0.745) 0.952 5.673 ( -3.091 -0.000 0.028) 3.091 5.812 ( 5.294 0.000 3.560) 6.380 5.877 ( 6.993 0.000 -1.166) 7.090 6.037 ( -1.944 -0.000 -0.426) 1.990 6.039 ( -3.842 -0.000 0.143) 3.845 6.546 ( 4.962 0.000 -11.948) 12.937 6.806 ( 0.149 -0.000 -14.743) 14.744 7.772 ( -2.880 -0.000 5.957) 6.617 7.964 ( -0.467 -0.000 4.184) 4.210 8.860 ( -14.269 -0.000 25.957) 29.620 9.833 ( 3.109 0.000 4.713) 5.646 9.907 ( 2.130 0.000 -3.057) 3.726 10.460 ( 3.600 0.000 -14.136) 14.587 ======================= Grid point 12 (11/92) ======================= q-point: (-0.02 0.52 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 5.331 -0.727 5.328) 7.572 1.697 ( 6.626 6.192 1.509) 9.193 2.081 ( -1.416 -1.653 -0.086) 2.178 2.162 ( -0.827 1.932 -6.845) 7.160 2.408 ( -3.016 -2.302 0.963) 3.915 2.512 ( -5.861 -7.276 1.651) 9.488 2.543 ( -0.510 0.537 5.077) 5.131 2.633 ( -5.847 -3.227 -6.793) 9.526 2.862 ( -7.145 -1.648 0.113) 7.333 2.916 ( -8.430 -1.620 3.751) 9.368 3.046 ( 0.048 3.527 3.681) 5.099 3.181 ( 0.644 -2.012 5.122) 5.541 3.257 ( -0.637 6.825 -4.981) 8.474 3.366 ( 1.332 7.154 1.934) 7.530 3.498 ( -6.867 -2.393 -6.315) 9.631 3.609 ( -1.520 -0.172 4.379) 4.638 4.127 ( 6.880 0.704 -0.232) 6.920 4.214 ( 8.142 0.992 -1.254) 8.297 4.743 ( 2.175 -2.193 -2.011) 3.685 4.778 ( -1.313 -1.417 4.096) 4.529 4.953 ( 4.379 -4.348 -0.109) 6.172 5.175 ( 7.224 4.723 -4.289) 9.638 5.583 ( -3.961 -1.687 -1.588) 4.589 5.782 ( 2.068 -5.089 -8.369) 10.011 5.863 ( 0.883 5.422 1.159) 5.614 5.991 ( 1.473 2.642 11.916) 12.294 6.061 ( 1.411 -0.598 3.687) 3.993 6.086 ( 2.502 0.461 -4.667) 5.316 6.123 ( -0.513 -2.630 -3.855) 4.695 6.205 ( -1.411 0.561 1.579) 2.190 7.993 ( 0.041 -1.197 2.699) 2.953 8.044 ( -1.105 1.008 -2.024) 2.517 9.591 ( -0.951 -3.861 -21.899) 22.257 9.774 ( -5.076 4.139 20.079) 21.120 9.903 ( 5.485 -2.112 -2.873) 6.542 9.992 ( 3.444 1.980 2.980) 4.966 ======================= Grid point 13 (12/92) ======================= q-point: (-0.03 -0.35 0.78) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 4.415 2.524 -14.866) 15.712 1.773 ( 1.994 1.982 -7.375) 7.893 2.057 ( 3.470 -1.206 6.320) 7.310 2.064 ( 1.290 -2.629 -5.275) 6.033 2.248 ( -5.139 -2.193 -9.553) 11.067 2.312 ( -7.250 -0.483 -3.120) 7.908 2.529 ( -0.474 -0.427 3.640) 3.695 2.632 ( -2.155 3.190 -0.425) 3.873 2.718 ( -3.213 -3.058 0.651) 4.483 2.971 ( -2.312 -3.626 3.496) 5.542 3.091 ( -2.343 0.221 5.193) 5.701 3.138 ( -4.723 -1.558 0.469) 4.995 3.311 ( 1.757 7.880 6.433) 10.323 3.409 ( 1.820 3.919 4.792) 6.452 3.489 ( 3.863 3.659 2.550) 5.900 3.638 ( -5.564 2.238 6.210) 8.633 4.224 ( 1.299 -3.948 -5.605) 6.978 4.313 ( 6.685 -3.329 1.048) 7.541 4.626 ( 0.093 0.403 -7.141) 7.153 4.829 ( -3.933 -0.208 2.174) 4.499 5.092 ( 7.148 -3.426 -3.322) 8.595 5.178 ( -3.537 -4.200 -4.785) 7.283 5.259 ( 6.204 1.485 -18.011) 19.108 5.696 ( -0.110 5.702 -1.386) 5.869 5.842 ( -0.614 2.418 -2.591) 3.596 5.962 ( 0.878 -0.408 -4.327) 4.434 6.051 ( 1.359 -4.060 -0.536) 4.315 6.138 ( -2.120 0.727 1.085) 2.490 6.350 ( 1.741 -0.402 11.361) 11.501 6.457 ( -0.606 0.217 20.081) 20.091 7.904 ( -1.906 0.251 -7.468) 7.712 8.014 ( 0.256 -0.281 -1.483) 1.531 9.060 ( 0.537 -1.340 -26.431) 26.470 9.944 ( 3.435 -0.392 -3.714) 5.074 10.026 ( -1.925 -2.091 3.798) 4.744 10.179 ( -0.338 3.696 17.371) 17.763 ======================= Grid point 14 (13/92) ======================= q-point: (-0.03 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 2.186 0.329 -10.987) 11.207 1.489 ( 11.049 3.855 -4.959) 12.710 1.634 ( -3.050 -2.675 -10.754) 11.493 1.962 ( -2.511 2.351 0.379) 3.461 2.022 ( 3.068 0.786 -2.632) 4.118 2.089 ( -0.026 -1.882 -9.628) 9.810 2.659 ( -6.091 -0.635 5.811) 8.442 2.710 ( -2.179 -1.739 0.547) 2.841 2.859 ( -2.292 4.586 1.400) 5.315 3.008 ( -1.945 3.847 -1.198) 4.474 3.203 ( 6.070 10.754 3.219) 12.762 3.406 ( 1.082 -0.703 4.659) 4.834 3.434 ( -2.005 -6.267 3.654) 7.527 3.489 ( -0.174 -2.548 3.657) 4.461 3.622 ( -2.832 0.952 0.030) 2.988 3.934 ( 3.004 0.568 -6.624) 7.296 4.127 ( -2.530 -0.744 14.535) 14.773 4.265 ( -0.344 -0.193 -7.248) 7.259 4.313 ( 9.535 -0.284 -1.338) 9.633 4.559 ( 1.145 -0.301 -7.513) 7.606 4.719 ( -2.721 0.718 -9.146) 9.569 4.970 ( -6.570 -3.583 -2.021) 7.752 5.195 ( 1.707 -1.654 -2.137) 3.196 5.670 ( -1.478 -2.001 0.718) 2.589 5.870 ( 3.173 -1.727 2.264) 4.263 5.907 ( 2.911 1.072 0.969) 3.250 6.057 ( -0.379 2.372 -0.403) 2.436 6.145 ( -0.682 1.193 0.369) 1.423 6.771 ( 1.101 -1.361 8.039) 8.228 7.051 ( -0.249 0.187 7.799) 7.806 7.603 ( -1.971 -0.017 -4.918) 5.298 7.877 ( -0.418 -0.003 -3.019) 3.048 8.146 ( -1.503 -0.850 -17.146) 17.232 9.769 ( 0.499 0.463 -3.432) 3.498 9.988 ( -1.590 0.678 -1.690) 2.417 10.740 ( 1.404 0.306 7.751) 7.883 ======================= Grid point 15 (14/92) ======================= q-point: (-0.03 0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 1.218 -2.733 13.240) 13.574 1.436 ( 14.469 1.977 4.893) 15.401 1.696 ( 0.091 -2.682 7.780) 8.230 1.931 ( 4.949 -1.682 -1.068) 5.335 2.059 ( -1.414 -3.078 4.107) 5.323 2.108 ( -3.063 0.071 11.132) 11.546 2.541 ( -6.083 11.134 -0.965) 12.724 2.740 ( -5.182 1.217 -1.756) 5.605 2.795 ( 6.373 1.263 -4.623) 7.974 2.981 ( 4.561 0.618 2.105) 5.061 3.069 ( 3.115 -0.084 -3.823) 4.932 3.384 ( 5.496 2.233 -5.305) 7.959 3.515 ( 2.555 -0.330 -3.061) 4.001 3.534 ( -2.508 -1.219 -0.621) 2.857 3.617 ( -1.805 0.556 0.961) 2.119 3.958 ( -3.698 -5.473 3.662) 7.552 4.133 ( -3.689 0.136 -14.702) 15.159 4.263 ( -0.692 0.308 6.902) 6.943 4.299 ( 8.724 1.949 1.716) 9.102 4.564 ( 0.662 -0.255 7.747) 7.780 4.700 ( -1.552 1.172 8.165) 8.394 5.072 ( -8.988 -5.992 1.713) 10.937 5.218 ( -0.427 -0.871 0.978) 1.377 5.691 ( -3.601 2.790 -0.696) 4.608 5.841 ( 0.112 -1.161 -0.524) 1.279 5.911 ( 4.045 -0.394 -0.522) 4.097 6.039 ( 2.250 0.945 -0.291) 2.458 6.113 ( 1.576 2.155 -0.280) 2.684 6.802 ( -0.882 -1.700 -8.949) 9.152 7.047 ( 0.136 0.258 -7.785) 7.791 7.602 ( -1.984 0.091 4.651) 5.057 7.877 ( -0.422 -0.007 2.934) 2.964 8.160 ( -3.040 -0.582 18.360) 18.619 9.773 ( 1.062 -0.825 3.573) 3.818 9.960 ( -0.442 2.050 1.364) 2.502 10.743 ( 1.944 -0.484 -7.595) 7.855 ======================= Grid point 16 (15/92) ======================= q-point: (-0.03 0.40 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 15.017 0.000 6.603) 16.405 1.645 ( -2.815 -0.000 15.089) 15.350 2.054 ( -1.795 -0.000 7.474) 7.686 2.118 ( -2.001 -0.000 -0.440) 2.049 2.255 ( -7.326 -0.000 -4.234) 8.461 2.287 ( -3.198 -0.000 5.507) 6.368 2.460 ( 4.866 0.000 2.293) 5.379 2.622 ( -2.808 -0.000 -8.634) 9.079 2.762 ( -6.873 -0.000 2.301) 7.248 2.930 ( -0.638 -0.000 -0.305) 0.707 2.940 ( 5.866 0.000 7.531) 9.546 3.104 ( 1.892 0.000 -7.528) 7.762 3.439 ( -3.042 -0.000 -8.483) 9.012 3.510 ( -5.883 -0.000 -10.309) 11.869 3.527 ( 5.093 0.000 4.406) 6.734 3.576 ( 4.975 0.000 -2.053) 5.382 4.192 ( -2.264 -0.000 2.295) 3.224 4.310 ( 2.895 0.000 -0.927) 3.040 4.618 ( 1.277 0.000 8.122) 8.222 4.779 ( -0.124 -0.000 -1.251) 1.257 5.016 ( 5.826 0.000 3.679) 6.890 5.236 ( -7.030 -0.000 -0.643) 7.059 5.400 ( -3.328 -0.000 19.170) 19.456 5.742 ( 4.727 0.000 3.800) 6.065 5.915 ( -3.906 -0.000 1.989) 4.383 5.935 ( 0.159 0.000 -1.010) 1.023 6.005 ( 0.950 0.000 2.607) 2.775 6.051 ( 4.637 0.000 -1.028) 4.750 6.354 ( 0.787 0.000 -12.081) 12.107 6.459 ( -0.093 -0.000 -18.820) 18.820 7.880 ( 0.170 0.000 7.136) 7.138 8.026 ( -0.871 -0.000 2.193) 2.360 9.152 ( -7.935 -0.000 26.264) 27.437 9.924 ( 4.401 0.000 -6.049) 7.480 9.977 ( 0.489 0.000 4.358) 4.385 10.185 ( 2.443 0.000 -16.310) 16.492 ======================= Grid point 17 (16/92) ======================= q-point: (-0.04 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -13.268 -0.000 -1.205) 13.322 1.877 ( -3.505 -0.000 -4.854) 5.987 1.976 ( 5.054 0.000 5.129) 7.201 2.049 ( 12.412 0.000 3.211) 12.820 2.347 ( 0.563 0.000 -4.585) 4.620 2.356 ( 1.913 0.000 1.460) 2.406 2.490 ( -1.193 -0.000 3.159) 3.377 2.545 ( 2.491 0.000 -4.808) 5.415 2.767 ( 0.969 0.000 -4.218) 4.328 2.783 ( 2.461 0.000 6.549) 6.996 3.150 ( -2.665 -0.000 -2.529) 3.674 3.171 ( -4.440 -0.000 -8.091) 9.229 3.252 ( 5.446 0.000 5.024) 7.409 3.311 ( 7.612 0.000 4.504) 8.845 3.573 ( -3.825 -0.000 -0.055) 3.825 3.604 ( -1.194 -0.000 -2.930) 3.164 4.234 ( -2.095 -0.000 -1.982) 2.884 4.263 ( -0.483 -0.000 3.551) 3.584 4.733 ( -0.782 -0.000 3.408) 3.497 4.753 ( 0.866 0.000 -5.110) 5.182 5.047 ( -8.002 -0.000 -0.646) 8.028 5.197 ( 5.337 0.000 2.645) 5.956 5.695 ( -6.663 -0.000 13.048) 14.651 5.762 ( -2.489 -0.000 -8.826) 9.171 5.928 ( 3.407 0.000 0.594) 3.458 5.933 ( 5.193 0.000 -0.302) 5.202 6.085 ( -4.280 -0.000 -7.618) 8.738 6.121 ( -1.059 -0.000 -8.210) 8.278 6.131 ( -1.037 -0.000 6.892) 6.970 6.165 ( 2.389 0.000 5.118) 5.648 7.992 ( -0.874 -0.000 -3.407) 3.517 8.020 ( 1.694 0.000 3.057) 3.495 9.580 ( -2.812 -0.000 24.559) 24.719 9.673 ( 6.016 0.000 -24.028) 24.770 10.008 ( -4.481 -0.000 3.675) 5.795 10.052 ( -0.242 -0.000 -3.352) 3.360 ======================= Grid point 18 (17/92) ======================= q-point: (-0.04 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.009 4.575 -16.967) 17.573 1.537 ( -15.233 -2.411 -4.988) 16.209 1.891 ( 1.756 -4.483 -10.725) 11.756 1.994 ( -2.190 4.907 -7.196) 8.981 2.163 ( 2.610 1.568 -5.747) 6.504 2.312 ( 6.261 -0.925 -4.401) 7.709 2.508 ( 1.988 -0.301 2.767) 3.420 2.629 ( 2.838 -1.247 2.233) 3.820 2.807 ( 4.455 -7.162 -1.550) 8.576 2.932 ( -3.436 1.562 4.674) 6.008 2.990 ( -5.136 -4.737 3.477) 7.804 3.282 ( -5.019 2.857 7.034) 9.101 3.415 ( -2.297 2.446 3.369) 4.755 3.510 ( 1.499 3.720 2.513) 4.733 3.616 ( 1.452 -0.540 1.848) 2.412 3.813 ( 3.910 -0.771 14.513) 15.051 4.084 ( 0.508 1.234 -6.188) 6.331 4.339 ( -6.700 -1.871 -1.699) 7.161 4.437 ( -0.699 -0.340 -9.389) 9.421 4.802 ( 1.950 -1.911 -2.337) 3.594 4.803 ( -0.919 0.136 -14.681) 14.710 5.122 ( 5.851 4.398 -3.819) 8.256 5.262 ( 0.819 -1.376 -2.905) 3.317 5.679 ( 2.131 -0.305 0.225) 2.164 5.830 ( 0.698 3.147 0.396) 3.247 5.907 ( -3.136 1.381 -0.553) 3.471 6.037 ( -3.057 -1.938 -0.191) 3.625 6.105 ( -0.858 -2.761 0.417) 2.921 6.592 ( -0.804 0.718 11.218) 11.270 6.814 ( -0.189 -0.159 14.912) 14.914 7.730 ( 1.242 -0.398 -7.508) 7.620 7.954 ( 0.379 -0.034 -4.188) 4.205 8.611 ( 6.498 1.485 -24.612) 25.499 9.867 ( -1.269 0.760 -5.153) 5.361 9.988 ( -1.750 -2.627 -1.014) 3.315 10.512 ( -1.761 1.012 14.951) 15.088 ======================= Grid point 19 (18/92) ======================= q-point: (-0.04 0.04 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -3.319 -1.605 -0.000) 3.687 1.428 ( -6.128 -2.939 -0.000) 6.797 1.516 ( 1.310 1.323 0.000) 1.862 1.945 ( 1.023 2.662 0.000) 2.852 1.973 ( 0.065 0.427 0.000) 0.432 2.040 ( -5.726 -5.042 -0.000) 7.629 2.706 ( 3.295 2.062 0.000) 3.887 2.723 ( 2.791 2.178 0.000) 3.540 2.893 ( 6.214 -9.298 -0.000) 11.184 2.957 ( -0.661 -1.344 -0.000) 1.498 3.241 ( -6.466 -11.703 -0.000) 13.371 3.451 ( 7.132 8.890 0.000) 11.397 3.479 ( -3.529 2.154 -0.000) 4.134 3.535 ( -1.044 1.148 0.000) 1.552 3.631 ( 3.017 -2.885 -0.000) 4.174 3.855 ( -3.291 -0.431 -0.000) 3.319 4.181 ( 0.499 0.547 0.000) 0.741 4.286 ( -11.951 1.627 -0.000) 12.061 4.373 ( 4.429 -0.183 0.000) 4.433 4.482 ( -1.034 0.170 -0.000) 1.048 4.542 ( 1.916 -0.514 0.000) 1.983 4.952 ( 7.416 3.487 0.000) 8.195 5.173 ( -0.570 1.730 0.000) 1.822 5.678 ( 1.030 1.991 0.000) 2.242 5.896 ( -3.674 1.738 -0.000) 4.065 5.919 ( -4.119 -0.097 -0.000) 4.120 6.053 ( 1.570 -3.047 -0.000) 3.427 6.150 ( 1.078 -1.486 -0.000) 1.836 6.865 ( -0.223 2.005 0.000) 2.018 7.131 ( 0.396 -0.149 0.000) 0.423 7.550 ( 1.991 0.134 0.000) 1.995 7.844 ( 0.345 0.028 0.000) 0.347 7.953 ( -0.282 -0.149 -0.000) 0.319 9.732 ( -0.015 -0.696 -0.000) 0.696 9.969 ( 2.384 -0.523 0.000) 2.440 10.819 ( -1.562 -0.237 -0.000) 1.580 ======================= Grid point 20 (19/92) ======================= q-point: (-0.04 0.29 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -0.549 -2.814 15.476) 15.739 1.649 ( -7.309 -2.251 4.424) 8.835 1.838 ( 0.115 3.007 13.054) 13.397 2.086 ( 0.686 -0.890 6.774) 6.866 2.119 ( 1.613 -3.906 0.344) 4.240 2.237 ( -1.491 2.495 7.316) 7.873 2.524 ( 4.410 0.543 -1.084) 4.574 2.676 ( 7.794 0.919 -1.167) 7.934 2.780 ( 2.342 2.978 -5.731) 6.870 3.029 ( 4.592 -0.039 -5.095) 6.859 3.134 ( 7.407 2.721 -3.442) 8.609 3.357 ( 1.148 -2.652 -10.797) 11.177 3.389 ( -2.152 -6.273 -1.375) 6.773 3.457 ( -2.935 -8.228 -2.101) 8.985 3.567 ( -3.013 1.456 -3.203) 4.632 3.829 ( 4.370 0.654 -12.099) 12.880 4.072 ( -1.616 4.041 8.948) 9.950 4.316 ( -8.776 2.435 0.786) 9.142 4.451 ( 0.488 -0.399 9.771) 9.791 4.801 ( -1.814 -0.267 16.710) 16.810 4.840 ( 5.047 0.224 2.256) 5.533 5.018 ( -1.795 0.310 4.270) 4.642 5.187 ( -5.301 3.699 1.062) 6.550 5.665 ( -0.073 -2.043 1.380) 2.466 5.804 ( -2.041 0.299 0.600) 2.148 5.927 ( -1.251 -1.666 0.328) 2.109 6.044 ( -1.087 3.966 0.045) 4.113 6.165 ( 3.393 -2.133 -1.527) 4.289 6.572 ( -2.403 0.123 -10.257) 10.535 6.821 ( 0.440 -0.163 -14.970) 14.977 7.739 ( 2.111 -0.006 8.045) 8.318 7.953 ( 0.311 0.074 3.928) 3.941 8.545 ( 0.049 1.326 23.503) 23.540 9.862 ( -1.723 -0.384 4.186) 4.543 10.024 ( 1.704 0.950 1.715) 2.598 10.529 ( -0.172 -1.757 -14.578) 14.685 ======================= Grid point 21 (20/92) ======================= q-point: (-0.04 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 1.262 -7.585 9.207) 11.995 1.696 ( -3.750 -4.402 4.404) 7.268 2.005 ( -1.282 -0.217 6.097) 6.234 2.060 ( 0.681 5.914 2.598) 6.495 2.316 ( -0.973 4.926 11.040) 12.128 2.374 ( 2.606 1.141 5.296) 6.011 2.592 ( 3.509 2.198 -3.009) 5.119 2.780 ( 5.784 -8.195 -4.737) 11.093 2.835 ( 8.623 5.092 -2.806) 10.400 3.018 ( 3.667 2.269 -2.120) 4.805 3.112 ( 1.532 -0.614 -8.250) 8.413 3.234 ( 3.679 1.916 -1.477) 4.402 3.318 ( 1.964 -9.315 -6.032) 11.270 3.396 ( -1.838 -6.380 -1.186) 6.744 3.459 ( 3.607 0.179 -2.491) 4.387 3.730 ( 2.857 1.033 -7.399) 7.998 4.104 ( -9.074 1.491 1.906) 9.391 4.150 ( -7.772 -0.286 5.109) 9.305 4.611 ( -1.682 0.654 7.522) 7.735 4.919 ( 3.012 -0.326 -3.471) 4.607 4.939 ( -5.967 6.348 -0.816) 8.750 5.054 ( -7.755 -2.619 8.367) 11.705 5.351 ( 7.716 4.032 16.170) 18.365 5.652 ( -3.365 -0.016 1.588) 3.721 5.857 ( -0.193 -3.387 2.813) 4.407 5.919 ( -3.033 -0.104 6.056) 6.774 6.005 ( -2.832 5.143 0.908) 5.941 6.172 ( 1.213 -3.030 -2.904) 4.369 6.299 ( -2.489 -1.306 -10.740) 11.101 6.473 ( 0.620 0.237 -18.991) 19.002 7.955 ( 2.542 -0.979 6.403) 6.958 8.010 ( -0.242 0.668 0.998) 1.225 9.100 ( 3.880 4.361 24.944) 25.617 9.837 ( -6.250 1.335 1.965) 6.686 10.036 ( -0.986 -1.261 -1.831) 2.432 10.193 ( 1.240 -3.290 -17.842) 18.185 ======================= Grid point 22 (21/92) ======================= q-point: (-0.04 -0.33 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -9.069 -0.000 -11.153) 14.374 1.567 ( -9.706 -0.000 -14.235) 17.229 2.089 ( 1.850 0.000 -13.531) 13.657 2.218 ( 6.238 0.000 -1.275) 6.367 2.235 ( -6.203 -0.000 3.656) 7.200 2.389 ( 7.840 0.000 -5.181) 9.397 2.534 ( 4.084 0.000 0.034) 4.084 2.764 ( 8.669 0.000 10.218) 13.400 2.782 ( -1.750 -0.000 -1.248) 2.149 2.970 ( 2.375 0.000 -5.445) 5.941 2.976 ( 6.197 0.000 -8.952) 10.888 3.078 ( 0.964 0.000 10.108) 10.154 3.390 ( -1.660 -0.000 -3.624) 3.986 3.446 ( -6.584 -0.000 -0.728) 6.624 3.531 ( 3.029 0.000 7.176) 7.789 3.666 ( 7.650 0.000 11.496) 13.809 4.155 ( -10.945 -0.000 -3.074) 11.369 4.239 ( 0.447 0.000 1.788) 1.843 4.590 ( -0.802 -0.000 -8.294) 8.332 4.815 ( 2.446 0.000 3.001) 3.871 4.907 ( -3.904 -0.000 -1.545) 4.199 5.286 ( -3.366 -0.000 2.429) 4.150 5.414 ( -1.398 -0.000 -18.196) 18.250 5.684 ( 0.536 0.000 -0.350) 0.641 5.862 ( -7.063 -0.000 -0.338) 7.071 5.919 ( -2.441 -0.000 -6.937) 7.354 6.027 ( 2.397 0.000 0.523) 2.453 6.046 ( 4.056 0.000 -0.319) 4.069 6.309 ( -3.321 -0.000 11.316) 11.793 6.460 ( -0.028 0.000 18.089) 18.089 7.893 ( 1.142 0.000 -5.512) 5.629 8.041 ( 0.452 0.000 -2.765) 2.802 9.363 ( 11.509 0.000 -23.546) 26.208 9.827 ( -4.720 -0.000 5.645) 7.358 9.931 ( -3.422 -0.000 -4.531) 5.678 10.122 ( -3.283 -0.000 17.841) 18.141 ======================= Grid point 23 (22/92) ======================= q-point: (-0.04 -0.08 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -13.941 3.821 -15.227) 20.995 1.088 ( -16.624 -7.828 -4.361) 18.886 1.580 ( -10.769 -11.797 -13.345) 20.814 1.966 ( 8.591 6.677 -3.337) 11.381 2.107 ( 2.143 4.650 -4.205) 6.626 2.180 ( 3.916 1.993 -9.723) 10.670 2.563 ( -3.843 -9.274 -4.311) 10.926 2.715 ( -3.546 -0.615 3.972) 5.360 2.824 ( -0.169 -1.954 0.061) 1.963 2.914 ( -1.988 -7.403 -2.857) 8.181 3.172 ( 13.787 1.116 4.245) 14.469 3.286 ( -1.991 -1.348 6.973) 7.376 3.448 ( -3.063 0.361 4.090) 5.123 3.506 ( -0.950 -5.559 -0.065) 5.640 3.743 ( 7.318 0.354 0.131) 7.328 3.933 ( -12.784 3.941 -3.968) 13.954 4.113 ( 0.497 8.156 0.567) 8.191 4.258 ( 4.778 -0.299 8.862) 10.073 4.289 ( 2.369 -0.256 -2.668) 3.577 4.530 ( -2.410 0.709 -8.335) 8.705 4.754 ( 2.964 -1.841 -8.738) 9.409 5.144 ( -4.775 3.069 1.784) 5.950 5.263 ( 5.986 2.235 -0.421) 6.403 5.763 ( -5.045 -2.439 0.187) 5.606 5.773 ( -1.718 -2.019 0.282) 2.666 5.865 ( 2.630 6.857 -0.084) 7.344 5.951 ( -2.521 -3.480 0.690) 4.352 6.132 ( 1.266 -2.291 0.765) 2.727 6.776 ( -3.938 2.818 12.435) 13.345 7.046 ( -0.023 -0.647 8.070) 8.096 7.669 ( 3.896 -0.109 -4.126) 5.676 7.891 ( 0.756 0.011 -2.778) 2.879 8.275 ( 8.431 3.070 -25.905) 27.415 9.741 ( -2.080 0.834 -2.564) 3.405 9.997 ( 2.958 -3.379 1.692) 4.799 10.679 ( -3.852 -0.111 7.258) 8.218 ======================= Grid point 24 (23/92) ======================= q-point: (-0.04 0.17 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -2.653 -10.985 11.770) 16.317 1.239 ( -11.712 -8.313 4.250) 14.977 1.719 ( 4.606 0.939 10.182) 11.214 1.949 ( -0.874 -6.858 2.193) 7.253 2.012 ( -0.151 3.742 5.649) 6.778 2.105 ( 2.439 4.763 8.447) 9.999 2.590 ( -3.963 3.416 1.350) 5.404 2.847 ( -1.999 -7.516 -4.976) 9.233 2.960 ( -0.050 -13.210 0.447) 13.218 3.069 ( 2.509 -9.142 3.728) 10.186 3.172 ( 12.669 -1.104 -4.829) 13.603 3.314 ( -4.938 -2.194 -6.635) 8.557 3.420 ( -2.085 1.869 -3.159) 4.221 3.576 ( 5.888 1.164 -2.903) 6.668 3.727 ( 5.764 1.521 -2.578) 6.494 3.839 ( -7.148 3.352 6.351) 10.133 3.992 ( -11.677 5.052 1.205) 12.780 4.258 ( 3.500 0.237 -6.403) 7.301 4.289 ( 2.503 0.543 0.694) 2.653 4.515 ( -2.905 0.835 7.621) 8.199 4.773 ( 2.223 0.284 9.825) 10.077 5.098 ( -1.041 1.797 0.042) 2.077 5.197 ( 6.875 4.207 -1.035) 8.126 5.713 ( 2.308 5.820 0.347) 6.271 5.761 ( -7.218 1.641 -0.295) 7.408 5.797 ( -6.068 0.823 0.785) 6.173 6.084 ( 1.228 -2.376 -1.713) 3.176 6.160 ( 1.201 -5.225 -0.940) 5.443 6.720 ( -3.901 2.721 -10.022) 11.094 7.056 ( 0.098 -0.409 -8.081) 8.092 7.670 ( 3.938 -0.002 4.685) 6.120 7.891 ( 0.740 0.023 2.955) 3.047 8.211 ( 4.599 3.518 21.976) 22.726 9.747 ( -1.538 -1.455 1.948) 2.877 10.050 ( 4.109 -1.984 -1.015) 4.674 10.688 ( -3.324 -0.867 -7.130) 7.914 ======================= Grid point 25 (24/92) ======================= q-point: (-0.05 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 4.891 -13.780 11.822) 18.804 1.266 ( -4.182 -11.642 13.153) 18.056 1.914 ( -1.641 -6.136 9.697) 11.592 2.115 ( -1.148 3.310 9.932) 10.532 2.172 ( 5.190 8.330 3.100) 10.292 2.296 ( 0.591 -2.245 6.330) 6.742 2.638 ( -0.366 -3.863 0.140) 3.882 2.723 ( -0.834 4.747 2.835) 5.591 2.872 ( -1.582 -10.866 0.579) 10.996 3.111 ( -1.908 1.195 -5.168) 5.637 3.161 ( 0.477 -11.914 2.653) 12.215 3.347 ( 1.358 -2.426 -2.594) 3.802 3.415 ( 11.189 0.344 -4.609) 12.107 3.602 ( 4.585 1.610 -5.454) 7.305 3.666 ( 0.504 4.505 -5.604) 7.208 3.719 ( -8.500 1.722 3.241) 9.259 3.956 ( -0.597 4.802 0.374) 4.853 4.114 ( 2.010 1.752 -9.138) 9.519 4.430 ( -0.316 0.289 5.509) 5.526 4.680 ( -2.576 1.586 9.870) 10.323 4.933 ( -1.900 3.634 2.865) 5.003 5.012 ( -3.237 -2.871 4.603) 6.317 5.273 ( 2.678 0.126 -2.664) 3.780 5.707 ( -3.253 -0.130 5.812) 6.662 5.717 ( -2.961 0.244 2.125) 3.653 5.800 ( 4.500 8.612 1.041) 9.772 6.026 ( -3.325 3.919 -0.626) 5.177 6.172 ( 3.340 -8.211 -3.381) 9.488 6.391 ( -6.139 -0.811 -8.969) 10.899 6.817 ( -0.335 -0.450 -14.781) 14.791 7.856 ( 2.317 -1.139 5.914) 6.453 7.967 ( -0.083 0.154 3.238) 3.243 8.882 ( 7.825 11.615 24.960) 28.620 9.725 ( -3.317 -0.068 1.321) 3.571 10.028 ( 0.415 -4.801 -5.923) 7.635 10.433 ( -1.679 -2.158 -11.626) 11.943 ======================= Grid point 26 (25/92) ======================= q-point: (-0.05 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -0.296 -1.395 -8.489) 8.608 1.554 ( -6.059 -3.229 -5.045) 8.520 2.098 ( 0.578 0.904 1.953) 2.229 2.192 ( 3.107 -1.443 5.857) 6.785 2.468 ( -4.376 1.238 -7.618) 8.872 2.507 ( 3.979 3.061 -2.204) 5.482 2.589 ( 1.762 3.314 11.369) 11.972 2.745 ( 3.925 -1.732 1.337) 4.494 2.953 ( -1.524 3.987 -13.099) 13.777 3.120 ( 6.935 0.346 5.392) 8.791 3.131 ( 5.777 0.958 -1.443) 6.031 3.198 ( 6.383 -3.197 -5.606) 9.077 3.247 ( -0.136 -2.433 2.325) 3.368 3.373 ( 1.085 -2.763 -2.085) 3.627 3.618 ( 4.144 2.230 7.573) 8.916 3.673 ( 4.767 1.672 -3.588) 6.196 3.966 ( -7.911 -1.874 -1.231) 8.222 4.032 ( -8.866 -2.498 2.833) 9.637 4.655 ( -4.110 -0.783 1.798) 4.554 4.787 ( -1.398 -1.988 -3.173) 3.996 4.927 ( 0.534 4.134 2.976) 5.121 5.034 ( -4.442 -3.130 1.814) 5.729 5.622 ( -1.209 3.735 -0.334) 3.940 5.778 ( -3.670 -1.208 -1.646) 4.200 5.779 ( 1.462 5.929 2.081) 6.451 6.010 ( -0.154 0.326 4.144) 4.160 6.030 ( -2.269 -0.576 6.135) 6.566 6.036 ( 0.033 -1.979 -7.244) 7.509 6.138 ( 1.280 -0.907 0.230) 1.585 6.219 ( -0.200 -2.189 -3.505) 4.138 7.990 ( -0.262 1.595 -1.756) 2.387 8.058 ( 0.216 -1.325 0.805) 1.566 9.621 ( 1.738 4.714 15.728) 16.511 9.748 ( -4.968 1.427 5.268) 7.380 9.896 ( 0.482 -3.036 -9.522) 10.005 9.941 ( 0.880 -3.057 -8.940) 9.489 ======================= Grid point 27 (26/92) ======================= q-point: (-0.05 -0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -1.180 -0.000 -18.722) 18.759 0.983 ( -10.698 -0.000 -19.067) 21.863 1.667 ( -6.349 -0.000 -26.400) 27.153 2.056 ( -7.053 -0.000 -3.550) 7.897 2.261 ( 1.629 0.000 -3.245) 3.631 2.545 ( 15.975 0.000 -6.114) 17.105 2.564 ( -8.356 -0.000 -0.156) 8.357 2.570 ( -3.494 -0.000 2.751) 4.447 2.844 ( 2.499 0.000 -4.528) 5.172 3.030 ( 9.647 0.000 -8.301) 12.726 3.119 ( 1.062 0.000 8.623) 8.688 3.261 ( -5.787 -0.000 3.337) 6.681 3.364 ( 2.105 0.000 5.116) 5.532 3.558 ( 18.448 0.000 0.867) 18.469 3.758 ( -13.239 -0.000 -7.719) 15.325 3.764 ( 2.088 0.000 9.300) 9.532 4.063 ( 4.593 0.000 13.000) 13.788 4.216 ( -7.490 -0.000 2.964) 8.056 4.452 ( 1.500 0.000 -6.832) 6.995 4.772 ( 1.531 0.000 -12.033) 12.130 4.900 ( 3.921 0.000 -1.513) 4.203 5.092 ( -3.159 -0.000 -5.031) 5.940 5.207 ( -7.083 -0.000 3.572) 7.932 5.679 ( -2.821 -0.000 -5.023) 5.761 5.727 ( -6.299 -0.000 1.226) 6.418 5.805 ( 3.995 0.000 -0.415) 4.017 6.099 ( 3.504 0.000 0.642) 3.562 6.100 ( 1.838 0.000 -0.489) 1.902 6.399 ( -8.356 -0.000 8.689) 12.056 6.805 ( 0.033 0.000 14.766) 14.766 7.828 ( 2.086 0.000 -4.637) 5.085 7.969 ( -0.004 -0.000 -3.767) 3.767 9.193 ( 16.057 0.000 -21.476) 26.815 9.752 ( -4.608 -0.000 -4.288) 6.295 9.872 ( -1.149 -0.000 7.014) 7.108 10.389 ( -2.797 -0.000 13.301) 13.592 ======================= Grid point 28 (27/92) ======================= q-point: (-0.05 0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 0.331 -19.951 -0.000) 19.954 0.661 ( -19.582 -11.735 -0.000) 22.829 1.048 ( -17.355 -30.554 -0.000) 35.139 2.078 ( 1.269 6.938 0.000) 7.053 2.107 ( -0.232 4.956 0.000) 4.961 2.107 ( 1.963 3.485 0.000) 3.999 2.454 ( 3.669 -2.398 0.000) 4.383 2.625 ( -5.499 -4.710 -0.000) 7.241 2.782 ( -2.623 -6.900 -0.000) 7.382 2.836 ( 0.313 -6.663 -0.000) 6.670 3.289 ( -4.239 0.061 -0.000) 4.239 3.429 ( -2.444 0.713 -0.000) 2.546 3.438 ( -11.881 1.121 -0.000) 11.934 3.575 ( 10.448 -1.267 0.000) 10.525 3.740 ( 11.726 -5.973 0.000) 13.160 3.905 ( 7.644 0.986 0.000) 7.707 4.124 ( -1.550 10.679 0.000) 10.791 4.231 ( -0.355 0.687 0.000) 0.774 4.380 ( -2.854 0.360 -0.000) 2.876 4.491 ( -3.343 -0.576 -0.000) 3.393 4.734 ( 9.686 -0.607 0.000) 9.705 5.065 ( -4.137 2.210 -0.000) 4.690 5.394 ( 5.872 -3.423 0.000) 6.797 5.535 ( -10.469 -0.094 -0.000) 10.469 5.729 ( -5.005 2.651 -0.000) 5.664 5.964 ( 6.024 7.181 0.000) 9.373 6.048 ( 9.168 -12.676 -0.000) 15.645 6.146 ( -1.216 1.981 0.000) 2.325 6.927 ( -5.163 9.636 0.000) 10.932 7.138 ( -0.539 -0.357 -0.000) 0.647 7.702 ( 2.872 0.305 0.000) 2.888 7.876 ( 0.735 0.075 0.000) 0.739 7.919 ( -0.711 -0.442 -0.000) 0.837 9.667 ( -4.114 1.555 -0.000) 4.398 10.147 ( 7.263 -4.732 0.000) 8.669 10.669 ( -3.443 -0.486 -0.000) 3.477 ======================= Grid point 29 (28/92) ======================= q-point: (-0.06 0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -0.000 -15.438 15.203) 21.667 0.700 ( -0.000 -16.186 17.284) 23.680 1.089 ( -0.000 -25.101 26.905) 36.796 1.990 ( -0.000 -6.224 0.477) 6.242 2.154 ( 0.000 4.812 5.451) 7.271 2.376 ( 0.000 10.949 1.591) 11.064 2.570 ( -0.000 -4.033 -5.066) 6.475 2.721 ( 0.000 14.524 17.145) 22.470 2.799 ( -0.000 -10.706 4.132) 11.476 2.940 ( -0.000 -1.241 3.023) 3.268 3.123 ( -0.000 1.314 -4.325) 4.520 3.309 ( -0.000 -1.015 1.230) 1.595 3.403 ( 0.000 -0.345 2.425) 2.450 3.650 ( -0.000 -4.897 -6.451) 8.100 3.906 ( 0.000 3.780 -4.569) 5.930 3.936 ( 0.000 2.053 -5.850) 6.200 4.011 ( 0.000 3.498 0.460) 3.528 4.321 ( -0.000 1.228 -6.754) 6.865 4.388 ( -0.000 -0.827 0.248) 0.864 4.464 ( 0.000 2.550 15.278) 15.489 4.905 ( 0.000 0.205 3.270) 3.277 4.945 ( 0.000 3.894 -4.889) 6.251 5.344 ( -0.000 -3.714 -4.627) 5.933 5.547 ( -0.000 -2.697 4.891) 5.586 5.650 ( 0.000 1.885 0.224) 1.898 6.032 ( -0.000 -2.401 -6.610) 7.033 6.049 ( 0.000 5.798 0.336) 5.807 6.200 ( -0.000 -10.406 -7.853) 13.036 6.355 ( -0.000 -0.774 -2.580) 2.694 7.042 ( -0.000 -0.169 -7.946) 7.948 7.773 ( 0.000 -0.157 3.504) 3.507 7.908 ( 0.000 0.030 2.210) 2.211 8.770 ( 0.000 26.720 32.542) 42.106 9.602 ( -0.000 -3.321 2.671) 4.262 10.122 ( -0.000 -5.585 -9.761) 11.246 10.564 ( -0.000 -0.728 -6.322) 6.364 ======================= Grid point 30 (29/92) ======================= q-point: (-0.06 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -0.000 -9.830 7.726) 12.502 1.433 ( -0.000 -7.210 5.285) 8.940 2.093 ( 0.000 4.760 4.925) 6.849 2.221 ( -0.000 -4.496 -3.066) 5.442 2.345 ( 0.000 3.178 13.616) 13.982 2.459 ( 0.000 5.013 10.478) 11.615 2.575 ( -0.000 -11.894 0.404) 11.901 2.791 ( 0.000 5.961 -1.200) 6.081 2.863 ( -0.000 -1.530 -1.131) 1.902 3.121 ( 0.000 2.126 4.851) 5.296 3.240 ( -0.000 -12.302 3.900) 12.906 3.334 ( -0.000 -1.590 -1.926) 2.497 3.406 ( -0.000 -3.921 -4.961) 6.324 3.410 ( 0.000 5.293 -14.694) 15.618 3.632 ( 0.000 6.328 2.386) 6.763 3.773 ( 0.000 3.536 5.295) 6.367 3.879 ( -0.000 0.032 -7.183) 7.183 3.976 ( -0.000 -0.846 -4.872) 4.945 4.538 ( 0.000 4.218 5.231) 6.720 4.666 ( -0.000 -3.177 -1.141) 3.376 4.926 ( 0.000 3.165 1.553) 3.525 5.097 ( -0.000 0.669 -3.424) 3.489 5.387 ( 0.000 -2.092 15.958) 16.095 5.708 ( -0.000 -3.781 1.317) 4.004 5.841 ( 0.000 0.031 7.548) 7.548 5.924 ( 0.000 5.515 1.883) 5.828 5.955 ( 0.000 8.234 1.366) 8.346 6.137 ( -0.000 -8.187 -3.916) 9.076 6.166 ( -0.000 0.092 -6.573) 6.573 6.464 ( -0.000 -0.519 -18.602) 18.609 7.978 ( -0.000 -2.219 3.696) 4.311 8.014 ( 0.000 1.158 1.661) 2.025 9.420 ( 0.000 10.842 19.573) 22.376 9.706 ( 0.000 3.327 1.407) 3.612 9.892 ( -0.000 -5.951 -5.562) 8.146 10.159 ( -0.000 -4.834 -14.077) 14.884 ======================= Grid point 31 (30/92) ======================= q-point: (-0.06 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -0.000 3.014 -13.847) 14.171 1.320 ( 0.000 4.582 -10.957) 11.877 2.138 ( 0.000 3.662 -2.301) 4.325 2.163 ( -0.000 -2.020 -13.828) 13.975 2.363 ( 0.000 5.954 1.367) 6.109 2.442 ( -0.000 -2.289 -6.496) 6.887 2.483 ( -0.000 -0.026 -12.098) 12.098 2.869 ( 0.000 -1.004 10.730) 10.776 2.914 ( -0.000 -6.458 2.385) 6.884 3.014 ( 0.000 9.483 -7.784) 12.269 3.189 ( -0.000 -2.678 -7.073) 7.563 3.304 ( 0.000 2.783 2.361) 3.649 3.320 ( 0.000 3.278 -0.739) 3.361 3.486 ( 0.000 -2.785 14.755) 15.015 3.729 ( -0.000 -3.709 -4.588) 5.900 3.820 ( -0.000 -1.064 -1.403) 1.761 3.872 ( 0.000 0.444 10.286) 10.295 3.948 ( 0.000 1.763 5.276) 5.563 4.609 ( -0.000 -2.746 -7.849) 8.316 4.707 ( -0.000 -7.677 3.648) 8.500 4.982 ( -0.000 -2.766 -0.437) 2.801 5.062 ( 0.000 5.158 5.286) 7.385 5.361 ( -0.000 0.840 -19.288) 19.306 5.643 ( 0.000 2.944 1.005) 3.111 5.809 ( 0.000 4.344 -4.479) 6.239 5.904 ( 0.000 3.423 -1.388) 3.694 6.086 ( -0.000 -5.434 -0.953) 5.517 6.111 ( -0.000 -3.224 0.310) 3.239 6.165 ( 0.000 0.240 5.755) 5.760 6.457 ( 0.000 0.194 18.822) 18.823 7.940 ( 0.000 1.672 -3.192) 3.603 8.032 ( -0.000 -0.686 -2.607) 2.696 9.605 ( -0.000 -8.322 -13.247) 15.644 9.764 ( -0.000 -2.656 -4.281) 5.038 9.789 ( 0.000 4.756 2.513) 5.379 10.077 ( 0.000 3.700 16.602) 17.010 ======================= Grid point 32 (31/92) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -0.000 -0.000 -21.258) 21.258 0.521 ( -0.000 -0.000 -24.138) 24.138 0.825 ( -0.000 -0.000 -39.276) 39.276 1.915 ( -0.000 -0.000 -1.285) 1.285 2.212 ( -0.000 -0.000 -2.309) 2.309 2.484 ( 0.000 0.000 1.675) 1.675 2.598 ( -0.000 -0.000 -3.993) 3.993 2.622 ( 0.000 0.000 3.520) 3.520 2.939 ( -0.000 -0.000 -4.106) 4.106 3.022 ( -0.000 -0.000 -5.270) 5.270 3.081 ( 0.000 0.000 3.956) 3.956 3.296 ( 0.000 0.000 1.544) 1.544 3.380 ( -0.000 -0.000 -0.925) 0.925 3.575 ( 0.000 0.000 1.463) 1.463 3.954 ( 0.000 0.000 5.721) 5.721 3.963 ( 0.000 0.000 4.054) 4.054 4.045 ( 0.000 0.000 0.024) 0.024 4.335 ( 0.000 0.000 9.256) 9.256 4.374 ( -0.000 -0.000 -2.414) 2.414 4.500 ( -0.000 -0.000 -12.651) 12.651 4.906 ( -0.000 -0.000 -3.970) 3.970 5.057 ( 0.000 0.000 1.094) 1.094 5.217 ( 0.000 0.000 5.769) 5.769 5.500 ( -0.000 -0.000 -6.881) 6.881 5.669 ( 0.000 0.000 0.358) 0.358 5.883 ( 0.000 0.000 1.275) 1.275 6.108 ( -0.000 -0.000 -0.198) 0.198 6.176 ( 0.000 0.000 0.492) 0.492 6.345 ( 0.000 0.000 2.475) 2.475 7.040 ( 0.000 0.000 7.946) 7.946 7.772 ( -0.000 -0.000 -3.204) 3.204 7.908 ( -0.000 -0.000 -2.143) 2.143 9.159 ( -0.000 -0.000 -9.479) 9.479 9.570 ( -0.000 -0.000 -3.774) 3.774 10.023 ( 0.000 0.000 6.448) 6.448 10.557 ( 0.000 0.000 6.583) 6.583 ======================= Grid point 33 (32/92) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 17.248 0.000 0.000) 17.248 0.538 ( 24.679 0.000 0.000) 24.679 0.584 ( 28.640 0.000 0.000) 28.640 2.122 ( -3.207 -0.000 -0.000) 3.207 2.173 ( -1.699 -0.000 -0.000) 1.699 2.227 ( 4.974 0.000 0.000) 4.974 2.387 ( -15.850 -0.000 -0.000) 15.850 2.610 ( 9.035 0.000 0.000) 9.035 2.705 ( 3.908 0.000 0.000) 3.908 2.767 ( -1.235 -0.000 -0.000) 1.235 3.290 ( 4.215 0.000 0.000) 4.215 3.436 ( 2.919 0.000 0.000) 2.919 3.447 ( 6.779 0.000 0.000) 6.779 3.540 ( 5.673 0.000 0.000) 5.673 3.662 ( -19.944 -0.000 -0.000) 19.944 3.914 ( -8.352 -0.000 -0.000) 8.352 4.238 ( 0.558 0.000 0.000) 0.558 4.257 ( 3.534 0.000 0.000) 3.534 4.384 ( 2.849 0.000 0.000) 2.849 4.473 ( 2.293 0.000 0.000) 2.293 4.728 ( -9.589 -0.000 -0.000) 9.589 5.110 ( 4.125 0.000 0.000) 4.125 5.301 ( -0.532 -0.000 -0.000) 0.532 5.534 ( 10.409 0.000 0.000) 10.409 5.773 ( 5.796 0.000 0.000) 5.796 5.826 ( -6.002 -0.000 -0.000) 6.002 6.098 ( -1.237 -0.000 -0.000) 1.237 6.143 ( -3.553 -0.000 -0.000) 3.553 7.069 ( -1.838 -0.000 -0.000) 1.838 7.120 ( -0.131 -0.000 -0.000) 0.131 7.705 ( -2.893 -0.000 -0.000) 2.893 7.876 ( -0.760 -0.000 -0.000) 0.760 7.914 ( 0.778 0.000 0.000) 0.778 9.737 ( -0.173 -0.000 -0.000) 0.173 10.055 ( -3.315 -0.000 -0.000) 3.315 10.664 ( 3.551 0.000 0.000) 3.551 ======================= Grid point 34 (33/92) ======================= q-point: (-0.07 0.32 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.069 -4.925 17.660) 18.334 1.077 ( 7.047 -8.449 16.127) 19.523 1.761 ( 5.227 -8.699 21.674) 23.932 2.093 ( 3.952 -3.405 4.185) 6.689 2.280 ( -0.993 0.637 6.199) 6.311 2.364 ( -4.640 9.249 0.270) 10.351 2.552 ( 8.010 -1.282 0.708) 8.143 2.715 ( -8.382 -6.279 1.838) 10.633 2.888 ( -3.407 4.722 5.186) 7.798 2.954 ( -0.010 -4.573 4.313) 6.286 3.129 ( -0.467 -0.100 -5.835) 5.854 3.301 ( 0.961 -2.662 -3.533) 4.527 3.392 ( -6.338 -2.237 -5.525) 8.701 3.587 ( -12.732 -2.557 -1.257) 13.047 3.731 ( 4.751 2.703 -0.797) 5.524 3.751 ( 5.773 1.477 -1.267) 6.092 4.044 ( -2.582 2.781 -9.577) 10.301 4.167 ( 3.416 4.260 -4.128) 6.845 4.437 ( -1.413 0.815 6.101) 6.315 4.725 ( 0.415 3.273 8.196) 8.835 4.934 ( -1.464 -2.402 5.936) 6.569 5.029 ( 5.478 3.828 4.564) 8.093 5.259 ( 1.596 -2.246 -4.049) 4.898 5.694 ( 3.543 -0.869 4.143) 5.520 5.724 ( 3.934 0.268 1.852) 4.356 5.892 ( -2.766 -6.266 -1.714) 7.060 5.997 ( -4.789 4.404 -0.313) 6.514 6.130 ( 0.056 0.646 -0.098) 0.656 6.392 ( 7.744 0.529 -8.793) 11.729 6.809 ( 0.110 -0.352 -14.787) 14.792 7.836 ( -2.140 -0.876 5.015) 5.523 7.969 ( 0.024 0.055 3.625) 3.626 9.092 ( -12.913 9.876 23.097) 28.245 9.733 ( 4.109 1.051 3.661) 5.603 9.933 ( 0.544 -5.145 -6.834) 8.572 10.401 ( 2.358 -1.241 -12.811) 13.086 ======================= Grid point 35 (34/92) ======================= q-point: (-0.07 -0.43 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 3.005 0.294 -3.998) 5.010 1.501 ( 3.005 -0.294 3.998) 5.010 2.141 ( -1.394 0.202 -3.131) 3.433 2.141 ( -1.394 -0.202 3.131) 3.433 2.510 ( -2.162 2.493 -4.830) 5.849 2.510 ( -2.162 -2.493 4.830) 5.849 2.674 ( 1.582 -4.491 -7.839) 9.172 2.674 ( 1.582 4.491 7.839) 9.172 3.062 ( -1.048 7.125 -7.725) 10.561 3.062 ( -1.048 -7.125 7.725) 10.561 3.154 ( -8.498 0.158 -1.364) 8.608 3.154 ( -8.498 -0.158 1.364) 8.608 3.279 ( -2.543 -5.120 1.043) 5.811 3.279 ( -2.543 5.120 -1.043) 5.811 3.668 ( -4.535 -2.304 -6.015) 7.877 3.668 ( -4.535 2.304 6.015) 7.877 3.973 ( 7.679 -0.823 -3.027) 8.295 3.973 ( 7.679 0.823 3.027) 8.295 4.707 ( 6.119 -3.068 -5.223) 8.610 4.707 ( 6.119 3.068 5.223) 8.610 4.985 ( 0.172 -2.333 -2.566) 3.472 4.985 ( 0.172 2.333 2.566) 3.472 5.708 ( 2.675 -2.949 -5.760) 7.002 5.708 ( 2.675 2.949 5.760) 7.002 5.925 ( -3.688 -7.734 -9.339) 12.674 5.925 ( -3.688 7.734 9.339) 12.674 6.025 ( 1.820 0.037 -7.519) 7.736 6.025 ( 1.820 -0.037 7.519) 7.736 6.165 ( 1.391 -2.560 -8.342) 8.836 6.165 ( 1.391 2.560 8.342) 8.836 8.025 ( -0.001 -0.546 0.131) 0.561 8.025 ( -0.001 0.546 -0.131) 0.561 9.722 ( -0.349 -4.532 -11.963) 12.798 9.722 ( -0.349 4.532 11.963) 12.798 9.881 ( 1.245 -1.991 -5.479) 5.961 9.881 ( 1.245 1.991 5.479) 5.961 ======================= Grid point 39 (35/92) ======================= q-point: (-0.08 0.21 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 11.106 0.000 15.465) 19.040 0.966 ( 24.224 0.000 2.004) 24.307 1.442 ( 15.609 0.000 17.122) 23.169 2.087 ( -12.380 -0.000 2.812) 12.696 2.145 ( 1.669 0.000 5.648) 5.889 2.155 ( -3.240 -0.000 3.266) 4.600 2.458 ( -3.285 -0.000 10.569) 11.068 2.738 ( 3.976 0.000 -4.819) 6.247 2.798 ( 0.249 0.000 1.711) 1.729 2.843 ( 4.782 0.000 1.371) 4.975 3.201 ( -6.516 -0.000 -8.322) 10.570 3.263 ( -7.829 -0.000 -1.513) 7.974 3.410 ( 2.969 0.000 -1.023) 3.140 3.477 ( 5.993 0.000 -3.602) 6.992 3.746 ( -8.430 -0.000 0.433) 8.441 3.965 ( 17.170 0.000 4.235) 17.685 4.229 ( -5.982 -0.000 1.574) 6.186 4.236 ( -5.677 -0.000 -14.677) 15.737 4.286 ( -1.925 -0.000 5.460) 5.790 4.538 ( 2.164 0.000 8.616) 8.883 4.730 ( -3.085 -0.000 7.977) 8.553 5.187 ( 4.848 0.000 -2.568) 5.486 5.275 ( -2.899 -0.000 1.334) 3.191 5.683 ( -4.992 -0.000 -0.607) 5.029 5.768 ( 8.623 0.000 1.037) 8.685 5.903 ( 7.073 0.000 -1.333) 7.198 6.040 ( -4.075 -0.000 -0.129) 4.077 6.046 ( -2.692 -0.000 -0.475) 2.734 6.805 ( 3.907 0.000 -13.720) 14.265 7.038 ( 0.086 -0.000 -7.818) 7.818 7.668 ( -3.880 -0.000 3.870) 5.480 7.891 ( -0.759 -0.000 2.695) 2.800 8.306 ( -10.613 -0.000 27.498) 29.476 9.758 ( 1.604 0.000 2.365) 2.858 9.956 ( -1.954 -0.000 -1.740) 2.616 10.679 ( 4.160 0.000 -7.215) 8.329 ======================= Grid point 40 (36/92) ======================= q-point: (-0.08 0.46 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 8.134 -0.473 12.059) 14.553 1.559 ( 8.411 -0.247 12.063) 14.708 2.067 ( -0.532 2.881 4.192) 5.114 2.212 ( -4.557 -1.308 9.169) 10.322 2.271 ( 1.002 -1.930 -2.445) 3.272 2.403 ( -1.626 -0.720 6.593) 6.828 2.561 ( -7.801 -2.766 -0.580) 8.297 2.790 ( -3.440 -2.763 -4.131) 6.044 2.820 ( -2.180 -1.245 -0.276) 2.526 2.899 ( -6.037 1.205 1.428) 6.320 3.050 ( -1.509 -4.681 6.166) 7.887 3.061 ( -2.592 1.119 -8.051) 8.532 3.320 ( 2.486 3.949 1.679) 4.959 3.443 ( -1.279 3.113 -7.844) 8.535 3.554 ( -0.176 -0.760 -1.192) 1.425 3.685 ( -7.000 -1.793 -10.824) 13.015 4.107 ( 7.165 2.872 2.395) 8.083 4.216 ( 6.399 2.394 0.674) 6.865 4.596 ( 1.508 -0.864 8.553) 8.728 4.840 ( 0.811 -2.354 -1.702) 3.015 4.944 ( 0.506 -3.009 1.425) 3.367 5.234 ( 6.832 5.770 -0.985) 8.997 5.410 ( -1.365 -0.366 16.254) 16.316 5.718 ( -1.197 -2.871 0.871) 3.230 5.869 ( -3.275 7.970 1.374) 8.725 5.905 ( 4.090 -3.017 3.480) 6.159 5.947 ( 3.315 -1.367 1.807) 4.015 6.119 ( -1.420 -2.242 0.215) 2.662 6.302 ( 3.545 0.759 -11.135) 11.711 6.463 ( -0.097 -0.331 -18.339) 18.342 7.905 ( -1.364 -1.186 5.657) 5.939 8.037 ( -0.350 0.492 2.467) 2.540 9.315 ( -10.063 4.878 23.678) 26.186 9.865 ( 4.531 -3.017 -3.333) 6.382 9.925 ( 3.805 -0.102 2.373) 4.485 10.123 ( 1.963 -0.286 -17.635) 17.747 ======================= Grid point 41 (37/92) ======================= q-point: (-0.08 -0.29 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 4.234 3.201 -12.595) 13.668 1.604 ( 6.227 4.432 -6.964) 10.340 2.017 ( 0.607 -1.837 -2.474) 3.141 2.171 ( -2.912 -5.225 -4.341) 7.390 2.337 ( -2.458 3.970 -3.517) 5.845 2.400 ( 1.045 -2.460 -11.525) 11.831 2.628 ( -4.677 5.580 2.635) 7.742 2.700 ( -6.042 -6.995 -1.461) 9.358 2.900 ( -9.352 -0.093 6.207) 11.225 2.981 ( 3.018 9.913 -1.107) 10.421 3.044 ( -3.194 0.029 5.756) 6.583 3.170 ( -4.542 7.501 -0.699) 8.797 3.279 ( 1.810 -0.164 1.617) 2.432 3.346 ( -3.941 -5.703 9.493) 11.755 3.515 ( -2.515 -4.100 1.535) 5.049 3.719 ( -5.725 1.705 9.502) 11.224 4.111 ( 9.494 2.532 -4.270) 10.714 4.159 ( 9.595 -3.353 -1.501) 10.274 4.613 ( 1.284 0.600 -8.623) 8.739 4.891 ( 1.208 2.697 1.134) 3.165 4.989 ( 0.534 1.839 -3.569) 4.050 5.098 ( 8.855 -7.969 1.505) 12.007 5.411 ( -4.115 -1.366 -18.211) 18.720 5.712 ( -2.948 -6.655 0.330) 7.286 5.785 ( 0.270 3.764 -0.694) 3.837 5.919 ( 2.700 -0.010 -7.081) 7.578 6.041 ( 1.965 4.387 0.793) 4.872 6.123 ( 0.442 -0.536 0.220) 0.729 6.290 ( 3.758 -0.259 11.292) 11.904 6.471 ( -0.410 0.400 18.443) 18.451 7.931 ( -1.926 1.485 -6.026) 6.498 8.024 ( -0.074 -0.790 -1.735) 1.908 9.205 ( -6.933 -6.441 -24.265) 26.045 9.867 ( 5.274 -1.687 -2.771) 6.192 9.984 ( 3.553 4.451 2.648) 6.281 10.140 ( -0.799 1.834 18.189) 18.298 ======================= Grid point 42 (38/92) ======================= q-point: (-0.09 -0.16 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 2.264 -1.282 -15.943) 16.154 1.593 ( 10.538 3.405 -5.159) 12.217 1.898 ( 0.171 -3.330 -13.542) 13.946 2.005 ( -4.820 5.262 -6.439) 9.611 2.126 ( 1.362 -2.156 -5.456) 6.023 2.288 ( -1.727 -2.663 -6.966) 7.655 2.523 ( -3.927 0.776 5.378) 6.704 2.647 ( -6.917 1.633 4.607) 8.470 2.870 ( 1.713 -4.623 0.429) 4.949 2.965 ( -5.948 6.993 1.924) 9.380 3.124 ( 4.521 7.961 4.328) 10.126 3.281 ( 3.712 2.696 7.450) 8.750 3.366 ( -0.189 -2.996 2.205) 3.724 3.389 ( -3.842 -4.780 6.099) 8.649 3.603 ( 0.803 -1.609 2.989) 3.488 3.827 ( -4.577 0.645 13.942) 14.688 4.104 ( 3.217 1.117 -8.757) 9.396 4.348 ( 8.771 -0.760 -1.486) 8.928 4.443 ( 0.008 0.375 -9.328) 9.336 4.799 ( 1.988 -0.107 -15.908) 16.032 4.833 ( -4.377 1.071 -2.164) 4.999 5.051 ( -4.503 -3.107 -6.071) 8.172 5.250 ( 4.312 -2.493 -2.658) 5.646 5.652 ( -2.852 -1.220 1.035) 3.270 5.820 ( 1.777 -0.484 2.187) 2.859 5.897 ( 1.754 1.052 -0.656) 2.149 6.069 ( 0.961 1.376 -0.758) 1.842 6.137 ( -0.117 0.706 0.404) 0.822 6.579 ( 1.777 -0.579 10.382) 10.549 6.817 ( -0.213 0.205 15.004) 15.007 7.737 ( -1.652 0.275 -7.791) 7.969 7.954 ( -0.346 -0.016 -4.080) 4.094 8.577 ( -3.252 -2.002 -23.964) 24.266 9.858 ( 1.505 -0.099 -4.942) 5.167 10.027 ( 0.152 1.065 -1.762) 2.064 10.504 ( 0.817 0.490 15.366) 15.396 ======================= Grid point 43 (39/92) ======================= q-point: (-0.09 0.09 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 2.892 -1.224 0.000) 3.140 1.376 ( 10.330 2.374 0.000) 10.599 1.611 ( 2.815 -7.343 -0.000) 7.865 1.950 ( -3.608 0.418 -0.000) 3.632 1.978 ( 11.268 1.243 0.000) 11.336 2.025 ( -2.077 -3.147 -0.000) 3.771 2.549 ( -3.751 12.492 0.000) 13.043 2.750 ( -7.168 4.852 -0.000) 8.656 2.867 ( 9.600 -4.542 0.000) 10.621 2.928 ( 3.133 1.547 0.000) 3.494 3.112 ( 2.506 -1.119 0.000) 2.744 3.481 ( 2.708 7.201 0.000) 7.693 3.501 ( 3.035 -0.607 0.000) 3.095 3.543 ( -5.515 0.917 -0.000) 5.590 3.615 ( 3.354 -1.220 0.000) 3.569 3.916 ( -4.699 -8.331 -0.000) 9.565 4.185 ( -1.373 0.091 -0.000) 1.376 4.281 ( 9.120 2.266 0.000) 9.397 4.370 ( -4.184 0.132 -0.000) 4.186 4.486 ( 0.807 -0.162 0.000) 0.823 4.533 ( -0.514 0.481 0.000) 0.704 5.054 ( -10.027 -5.637 -0.000) 11.503 5.212 ( -1.181 -2.671 -0.000) 2.921 5.699 ( -3.965 3.028 0.000) 4.989 5.847 ( 0.751 0.247 0.000) 0.791 5.917 ( 4.259 0.070 0.000) 4.260 6.043 ( 1.363 0.797 0.000) 1.579 6.116 ( 2.044 1.790 0.000) 2.717 6.909 ( -2.863 -2.313 -0.000) 3.680 7.127 ( -0.028 0.313 0.000) 0.314 7.553 ( -2.191 -0.094 -0.000) 2.193 7.845 ( -0.388 -0.004 -0.000) 0.388 7.951 ( 0.515 0.086 0.000) 0.522 9.735 ( 0.889 -0.889 -0.000) 1.257 9.944 ( -1.444 1.901 0.000) 2.387 10.821 ( 1.975 -0.305 0.000) 1.999 ======================= Grid point 44 (40/92) ======================= q-point: (-0.09 0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -3.228 -0.000 17.765) 18.056 1.513 ( 18.461 0.000 4.421) 18.983 1.840 ( 0.158 0.000 9.795) 9.796 2.064 ( 3.705 0.000 4.399) 5.751 2.182 ( -3.476 -0.000 4.395) 5.604 2.275 ( -7.922 -0.000 4.594) 9.157 2.509 ( -2.270 -0.000 3.692) 4.334 2.604 ( 1.596 0.000 -1.655) 2.299 2.751 ( -8.980 -0.000 -0.375) 8.988 2.943 ( 3.247 0.000 -7.278) 7.969 2.946 ( 7.462 0.000 -2.880) 7.998 3.344 ( 2.682 0.000 -11.199) 11.515 3.420 ( 9.249 0.000 5.137) 10.580 3.560 ( 3.336 0.000 -0.522) 3.377 3.570 ( -5.915 -0.000 -3.178) 6.715 3.807 ( -3.721 -0.000 -14.769) 15.230 4.129 ( -6.710 -0.000 3.952) 7.788 4.302 ( 6.625 0.000 1.464) 6.785 4.433 ( 1.010 0.000 9.489) 9.542 4.778 ( -0.913 -0.000 1.742) 1.967 4.806 ( 1.028 0.000 14.626) 14.662 5.202 ( -1.038 -0.000 1.065) 1.488 5.208 ( -8.425 -0.000 3.152) 8.995 5.662 ( 1.615 0.000 2.922) 3.338 5.891 ( -0.969 -0.000 0.311) 1.018 5.955 ( 0.730 0.000 -0.804) 1.086 5.971 ( -0.493 -0.000 1.210) 1.306 6.076 ( 5.420 0.000 -1.300) 5.573 6.599 ( 0.302 -0.000 -11.743) 11.747 6.812 ( 0.424 -0.000 -14.822) 14.828 7.726 ( -1.078 -0.000 7.379) 7.457 7.953 ( -0.400 -0.000 4.223) 4.242 8.626 ( -7.849 -0.000 24.942) 26.148 9.877 ( 0.911 0.000 5.136) 5.217 9.957 ( 2.580 0.000 0.537) 2.636 10.524 ( 2.245 0.000 -14.557) 14.729 ======================= Grid point 45 (41/92) ======================= q-point: (-0.09 0.59 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 12.847 -0.511 -0.543) 12.868 1.829 ( 6.542 3.721 2.993) 8.099 1.996 ( -6.867 -1.402 -1.811) 7.239 2.048 ( -11.906 0.625 -1.935) 12.078 2.370 ( 0.021 -2.698 -1.061) 2.899 2.406 ( -2.804 -3.811 6.038) 7.671 2.493 ( 0.440 -0.640 -4.634) 4.699 2.553 ( -3.395 -0.228 1.588) 3.755 2.791 ( -0.323 -2.811 -3.362) 4.394 2.815 ( -2.421 -3.719 3.364) 5.568 3.080 ( 3.232 5.320 4.037) 7.420 3.171 ( -4.659 6.493 -0.141) 7.993 3.226 ( 3.025 -2.532 1.589) 4.253 3.333 ( -6.318 -0.964 -6.207) 8.909 3.472 ( 4.922 5.894 1.000) 7.744 3.564 ( -3.361 5.278 1.325) 6.396 4.262 ( 5.606 -3.791 2.451) 7.198 4.320 ( 1.070 -2.864 -2.614) 4.022 4.740 ( -0.305 -0.708 -4.083) 4.155 4.755 ( -1.267 -0.095 5.019) 5.178 5.100 ( 8.041 -5.479 1.724) 9.882 5.234 ( -3.109 -3.012 -3.071) 5.307 5.573 ( 4.503 7.000 -4.253) 9.347 5.713 ( -7.046 8.506 1.220) 11.112 5.927 ( 5.054 -4.801 -1.816) 7.204 6.022 ( -3.009 -2.341 4.964) 6.259 6.085 ( 3.398 -0.633 2.200) 4.098 6.121 ( 0.653 0.245 3.155) 3.231 6.133 ( 0.984 -0.502 -4.715) 4.843 6.165 ( -2.300 0.149 -1.263) 2.628 7.997 ( 0.488 -0.498 3.313) 3.385 8.017 ( -1.320 0.350 -3.066) 3.357 9.594 ( 1.575 -1.512 -25.022) 25.117 9.661 ( -4.695 1.298 24.702) 25.178 10.011 ( 3.765 -0.396 -3.051) 4.862 10.043 ( 0.805 0.954 2.766) 3.034 ======================= Grid point 46 (42/92) ======================= q-point: (-0.10 -0.28 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -6.089 4.083 -13.004) 14.928 1.675 ( -5.935 -2.226 -9.401) 11.338 2.085 ( 0.114 -1.792 -1.850) 2.578 2.118 ( 1.104 0.203 -1.532) 1.899 2.239 ( 2.922 0.382 -3.629) 4.675 2.309 ( 11.153 -1.679 -2.318) 11.514 2.459 ( -4.456 -1.117 -1.192) 4.746 2.692 ( 2.756 -3.659 8.453) 9.615 2.722 ( 5.510 2.772 -5.437) 8.222 2.925 ( -3.335 -2.948 2.806) 5.262 3.004 ( -1.241 -3.980 -7.248) 8.361 3.083 ( -2.089 1.701 7.893) 8.340 3.372 ( 2.840 6.725 6.179) 9.564 3.445 ( -2.997 3.828 0.362) 4.875 3.536 ( 2.326 0.387 11.345) 11.588 3.573 ( 1.755 1.753 2.327) 3.401 4.193 ( -3.039 -2.293 -4.271) 5.721 4.354 ( -3.639 -2.162 0.420) 4.253 4.619 ( -0.705 -0.133 -8.067) 8.099 4.801 ( 1.654 -1.843 1.692) 3.000 5.038 ( -6.051 -2.400 -5.369) 8.438 5.266 ( 5.527 -2.502 -2.402) 6.525 5.366 ( 1.843 3.581 -15.242) 15.766 5.685 ( 0.849 5.336 -0.565) 5.432 5.835 ( -0.146 3.541 -1.428) 3.821 5.960 ( -1.231 -0.301 -5.152) 5.305 6.044 ( -3.317 -2.864 -0.257) 4.389 6.096 ( -0.211 -3.268 0.519) 3.316 6.355 ( -1.341 -0.083 11.856) 11.932 6.456 ( 0.413 0.224 19.253) 19.258 7.886 ( 0.179 -0.562 -7.152) 7.176 8.024 ( 0.680 0.167 -2.066) 2.181 9.134 ( 6.483 1.827 -26.247) 27.098 9.952 ( -3.192 -1.717 1.475) 3.913 9.982 ( -1.568 -1.655 -0.185) 2.287 10.162 ( -1.469 2.294 16.602) 16.824 ======================= Grid point 48 (43/92) ======================= q-point: (-0.10 0.22 -0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 2.627 -1.804 10.956) 11.410 1.565 ( -9.359 -3.053 6.055) 11.558 1.616 ( 0.847 -1.076 5.886) 6.043 1.968 ( -1.382 -0.268 5.192) 5.380 2.044 ( -2.637 2.626 7.520) 8.391 2.126 ( 5.730 -8.193 -1.219) 10.072 2.588 ( -4.861 3.828 -0.823) 6.242 2.654 ( 14.739 6.486 -1.925) 16.217 2.934 ( 4.335 -2.763 -6.100) 7.978 3.109 ( 6.432 -6.354 -0.214) 9.044 3.202 ( 9.130 6.233 -3.109) 11.484 3.417 ( -3.494 -2.738 -1.613) 4.723 3.459 ( -1.242 -0.043 -0.321) 1.283 3.498 ( -4.339 -7.056 -2.077) 8.540 3.642 ( 2.606 -0.970 -4.232) 5.064 3.902 ( -2.359 3.300 6.073) 7.303 4.102 ( -0.395 2.072 -13.010) 13.179 4.256 ( -0.029 0.543 8.028) 8.046 4.297 ( -7.693 1.143 0.173) 7.780 4.555 ( -1.558 0.104 7.449) 7.611 4.728 ( 1.754 -0.329 9.010) 9.185 4.963 ( 1.873 -2.080 1.188) 3.041 5.160 ( -3.918 1.962 1.263) 4.560 5.652 ( -0.594 0.388 -0.020) 0.709 5.809 ( -3.693 2.844 -0.599) 4.699 5.923 ( -2.957 -0.679 0.194) 3.041 6.048 ( 0.318 3.446 -0.301) 3.474 6.196 ( 4.414 -3.372 -1.281) 5.701 6.758 ( -2.974 0.108 -7.511) 8.079 7.054 ( 0.462 -0.094 -7.741) 7.755 7.601 ( 1.954 0.109 5.020) 5.388 7.877 ( 0.406 -0.002 3.054) 3.081 8.132 ( 0.121 0.600 15.947) 15.958 9.786 ( 0.212 -1.217 2.864) 3.119 9.984 ( 2.740 0.869 1.830) 3.408 10.753 ( -0.985 -0.914 -7.366) 7.487 ======================= Grid point 49 (44/92) ======================= q-point: (-0.10 0.47 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -2.633 -0.000 14.401) 14.640 1.789 ( -1.380 -0.000 7.688) 7.811 2.031 ( -0.374 0.000 6.465) 6.476 2.043 ( -3.970 -0.000 -6.660) 7.753 2.230 ( 6.280 0.000 3.558) 7.218 2.297 ( 2.444 0.000 6.966) 7.383 2.544 ( -0.914 -0.000 -4.934) 5.018 2.638 ( 3.510 0.000 -3.540) 4.985 2.695 ( 5.863 0.000 3.696) 6.931 2.938 ( 0.903 0.000 -4.944) 5.026 3.090 ( 7.123 0.000 2.099) 7.426 3.121 ( -0.739 -0.000 -5.836) 5.883 3.388 ( -0.721 -0.000 -6.025) 6.068 3.439 ( -0.150 -0.000 -9.975) 9.976 3.566 ( -1.731 -0.000 0.747) 1.885 3.662 ( 2.777 0.000 -3.814) 4.718 4.168 ( -0.864 -0.000 5.893) 5.956 4.271 ( -5.528 -0.000 -1.448) 5.714 4.631 ( -0.256 0.000 6.818) 6.823 4.826 ( 4.052 0.000 -2.073) 4.551 5.051 ( -9.581 -0.000 0.444) 9.591 5.137 ( 5.516 0.000 4.684) 7.237 5.280 ( -7.106 -0.000 21.266) 22.421 5.775 ( -3.916 -0.000 3.445) 5.216 5.869 ( 1.617 0.000 4.397) 4.685 5.939 ( 0.256 0.000 -1.275) 1.301 6.007 ( -1.604 -0.000 2.834) 3.257 6.144 ( 3.790 0.000 -1.730) 4.166 6.345 ( -1.354 -0.000 -11.457) 11.537 6.459 ( 0.212 -0.000 -20.071) 20.073 7.906 ( 2.296 0.000 7.583) 7.923 8.011 ( -0.470 -0.000 1.370) 1.449 9.047 ( -2.010 -0.000 26.511) 26.587 9.941 ( -3.957 -0.000 3.419) 5.229 10.005 ( 3.139 0.000 -4.359) 5.371 10.216 ( 0.655 -0.000 -16.434) 16.447 ======================= Grid point 50 (45/92) ======================= q-point: (-0.11 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( -4.789 -0.000 -7.535) 8.928 1.769 ( -7.640 -0.000 -4.504) 8.869 2.061 ( 2.289 0.000 7.245) 7.598 2.183 ( 1.661 0.000 5.431) 5.680 2.384 ( 3.200 0.000 -6.501) 7.246 2.421 ( 5.119 0.000 2.754) 5.813 2.559 ( -1.875 -0.000 -5.624) 5.928 2.589 ( 7.774 0.000 5.795) 9.696 2.844 ( 6.703 0.000 -5.347) 8.575 2.900 ( 9.791 0.000 2.497) 10.104 3.111 ( -1.366 -0.000 0.138) 1.373 3.137 ( 1.157 0.000 -6.925) 7.021 3.334 ( 0.076 0.000 -0.298) 0.308 3.462 ( -2.739 -0.000 1.962) 3.369 3.481 ( 4.483 0.000 3.560) 5.724 3.567 ( 0.673 0.000 -6.061) 6.098 4.179 ( -7.465 -0.000 0.942) 7.525 4.191 ( -2.968 -0.000 2.786) 4.071 4.725 ( -0.111 0.000 5.414) 5.415 4.753 ( -1.107 -0.000 -7.582) 7.663 4.910 ( -3.710 -0.000 0.448) 3.736 5.214 ( -4.508 -0.000 4.408) 6.305 5.620 ( 1.100 0.000 9.520) 9.584 5.675 ( -4.592 -0.000 -3.317) 5.665 5.946 ( -6.315 -0.000 -3.150) 7.057 5.993 ( 1.997 0.000 6.513) 6.812 6.078 ( 4.912 0.000 -9.840) 10.998 6.084 ( -2.037 -0.000 -8.318) 8.564 6.091 ( -2.638 -0.000 7.041) 7.519 6.205 ( 1.670 0.000 2.069) 2.659 7.981 ( -0.300 -0.000 -2.855) 2.871 8.054 ( 1.328 0.000 1.892) 2.311 9.553 ( 0.110 0.000 21.849) 21.849 9.818 ( 7.295 0.000 -20.774) 22.018 9.878 ( -7.340 -0.000 4.854) 8.800 10.011 ( -3.096 -0.000 -3.506) 4.677 ======================= Grid point 51 (46/92) ======================= q-point: (-0.11 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -11.801 2.132 -15.223) 19.379 1.279 ( -10.294 -5.062 -13.394) 17.635 1.859 ( -3.703 -6.550 -13.067) 15.078 2.075 ( 7.903 5.003 -6.523) 11.404 2.229 ( 3.186 2.810 -7.368) 8.505 2.301 ( -3.288 -1.457 -2.201) 4.216 2.606 ( 2.096 -0.583 3.825) 4.400 2.713 ( 0.794 -2.805 -6.929) 7.517 2.826 ( 0.064 -0.802 0.065) 0.807 2.957 ( 1.257 -7.979 -2.267) 8.390 3.034 ( 9.693 -2.513 8.940) 13.424 3.196 ( 1.384 4.013 3.073) 5.241 3.339 ( -2.611 -0.309 4.852) 5.518 3.495 ( -1.511 -3.507 0.693) 3.881 3.676 ( 3.792 1.517 6.332) 7.535 3.934 ( 5.798 -0.132 12.997) 14.232 4.031 ( -9.974 3.741 -4.695) 11.642 4.193 ( -1.578 4.883 -1.346) 5.305 4.426 ( -0.206 -0.596 -7.806) 7.832 4.759 ( -2.426 1.046 -11.276) 11.581 4.878 ( 3.661 -3.618 -3.909) 6.463 5.146 ( -4.279 1.936 -3.701) 5.980 5.273 ( 0.918 3.391 -0.534) 3.554 5.737 ( 2.127 -4.292 1.605) 5.052 5.804 ( -5.247 0.796 -2.998) 6.096 5.869 ( 1.965 5.774 -0.432) 6.114 5.942 ( -3.213 -2.709 0.133) 4.205 6.120 ( 1.054 -2.185 0.358) 2.452 6.532 ( -4.942 1.307 11.482) 12.569 6.811 ( -0.113 -0.489 14.812) 14.820 7.779 ( 2.983 -0.694 -6.247) 6.957 7.964 ( 0.447 0.007 -4.070) 4.095 8.813 ( 12.324 4.858 -25.690) 28.904 9.815 ( -3.434 1.161 -4.303) 5.626 9.954 ( -1.415 -3.966 2.495) 4.895 10.460 ( -2.985 -0.140 14.094) 14.408 ======================= Grid point 52 (47/92) ======================= q-point: (-0.11 0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -2.573 -15.110 -0.000) 15.327 1.208 ( -13.739 -8.292 -0.000) 16.048 1.596 ( 4.836 -0.411 0.000) 4.853 1.936 ( -1.636 -10.357 -0.000) 10.485 1.943 ( -0.926 6.379 0.000) 6.446 2.002 ( 2.085 2.201 0.000) 3.032 2.574 ( -5.980 4.178 0.000) 7.295 2.935 ( -1.206 -4.128 -0.000) 4.301 2.939 ( -1.359 -14.982 -0.000) 15.043 3.000 ( 2.764 -12.771 -0.000) 13.066 3.233 ( 13.144 -1.512 0.000) 13.231 3.396 ( -5.011 0.230 -0.000) 5.016 3.460 ( -3.572 2.580 0.000) 4.406 3.591 ( 4.280 -1.904 0.000) 4.685 3.747 ( 6.707 -1.630 0.000) 6.902 3.771 ( -3.856 7.240 0.000) 8.203 3.975 ( -13.220 5.204 -0.000) 14.207 4.198 ( 0.992 1.321 0.000) 1.652 4.437 ( -2.694 0.339 -0.000) 2.715 4.534 ( 9.527 -0.468 0.000) 9.539 4.544 ( -2.049 1.569 0.000) 2.581 5.101 ( 0.858 3.492 0.000) 3.596 5.207 ( 7.860 3.055 0.000) 8.433 5.711 ( 2.010 5.609 0.000) 5.958 5.764 ( -9.978 -0.204 -0.000) 9.980 5.789 ( -5.451 3.737 -0.000) 6.609 6.105 ( 1.767 -1.658 -0.000) 2.424 6.170 ( 1.768 -6.409 -0.000) 6.648 6.851 ( -1.355 5.022 0.000) 5.202 7.142 ( 0.453 -0.125 0.000) 0.470 7.619 ( 3.981 0.328 0.000) 3.995 7.857 ( 0.791 0.083 0.000) 0.795 7.943 ( -0.647 -0.424 -0.000) 0.774 9.727 ( -0.587 -2.116 -0.000) 2.196 10.061 ( 6.057 -1.442 0.000) 6.227 10.761 ( -3.699 -0.671 -0.000) 3.759 ======================= Grid point 53 (48/92) ======================= q-point: (-0.11 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 5.770 -11.071 10.891) 16.567 1.519 ( -2.743 -4.593 9.871) 11.227 1.842 ( 1.692 5.303 10.062) 11.499 2.034 ( -2.358 1.375 2.600) 3.770 2.117 ( -4.400 3.322 7.570) 9.365 2.247 ( 3.021 -1.118 5.384) 6.274 2.611 ( 3.894 -1.783 2.717) 5.072 2.818 ( 0.434 -1.501 -5.699) 5.910 2.974 ( 14.914 2.981 -4.733) 15.929 3.095 ( 1.841 1.813 -5.697) 6.255 3.227 ( -1.249 -7.673 -4.169) 8.822 3.329 ( 0.272 -1.538 -5.122) 5.355 3.385 ( 2.050 -9.214 -1.093) 9.502 3.471 ( 4.026 -3.130 -3.992) 6.476 3.545 ( 1.182 3.291 -6.667) 7.528 3.885 ( -3.047 3.126 -5.675) 7.159 3.996 ( -5.482 2.062 9.029) 10.763 4.087 ( -7.622 0.528 -1.711) 7.829 4.449 ( -0.785 -0.245 8.467) 8.507 4.735 ( -3.622 -0.370 14.788) 15.230 4.895 ( -1.385 4.320 5.965) 7.494 5.055 ( 2.474 3.037 -5.198) 6.508 5.145 ( 4.180 -0.188 4.899) 6.442 5.638 ( -2.238 2.019 0.283) 3.027 5.762 ( -1.779 0.118 4.078) 4.451 5.851 ( -5.564 -1.516 2.584) 6.320 6.007 ( -2.765 4.739 -0.894) 5.559 6.231 ( 2.820 -4.113 -2.847) 5.742 6.505 ( -3.639 -0.468 -9.633) 10.308 6.827 ( 0.079 -0.209 -14.872) 14.874 7.805 ( 3.701 -0.453 7.625) 8.488 7.962 ( 0.331 0.123 3.412) 3.430 8.599 ( 4.500 4.301 23.860) 24.658 9.803 ( -3.580 -0.194 1.379) 3.841 10.060 ( 1.805 -0.955 -0.698) 2.158 10.509 ( -1.573 -2.009 -12.814) 13.065 ======================= Grid point 54 (49/92) ======================= q-point: (-0.12 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 2.387 -11.144 3.714) 11.987 1.627 ( -2.650 -7.875 0.001) 8.309 2.020 ( 1.026 1.988 5.275) 5.730 2.089 ( 4.776 5.150 3.471) 7.834 2.294 ( -0.280 4.937 14.306) 15.136 2.431 ( 0.009 6.488 5.090) 8.247 2.648 ( 3.234 -5.291 -5.449) 8.256 2.766 ( -3.349 -2.977 0.859) 4.563 2.983 ( 2.294 1.303 0.396) 2.668 3.085 ( 2.225 -4.582 -0.925) 5.177 3.252 ( 9.286 2.113 -4.306) 10.451 3.295 ( 2.179 0.831 -6.495) 6.901 3.346 ( 1.404 -1.193 -7.463) 7.687 3.418 ( 2.737 -5.324 -2.439) 6.464 3.528 ( 2.288 1.634 -0.157) 2.816 3.753 ( -0.730 1.234 -1.853) 2.343 3.934 ( -6.324 -1.402 0.777) 6.524 4.005 ( -4.778 0.811 1.339) 5.028 4.545 ( -4.083 0.954 6.887) 8.063 4.841 ( -4.605 -1.354 -0.595) 4.837 4.874 ( -2.415 0.284 4.443) 5.064 5.031 ( 2.278 2.377 -2.458) 4.108 5.459 ( 0.546 -2.474 14.609) 14.827 5.638 ( 4.432 7.274 1.743) 8.695 5.810 ( -3.251 -2.568 2.229) 4.704 5.868 ( -1.717 0.100 7.794) 7.981 5.925 ( -5.059 6.317 1.831) 8.297 6.177 ( -0.830 -0.701 -5.633) 5.737 6.277 ( 0.519 -5.568 -7.475) 9.335 6.477 ( -0.134 -0.124 -18.117) 18.118 7.997 ( 0.830 -0.672 3.442) 3.603 8.003 ( 0.078 0.166 2.127) 2.135 9.193 ( 4.170 6.626 23.198) 24.484 9.711 ( -5.072 2.015 -0.003) 5.458 10.005 ( -1.453 -3.506 -4.566) 5.937 10.223 ( 1.286 -3.135 -13.864) 14.272 ======================= Grid point 55 (50/92) ======================= q-point: (-0.12 -0.26 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -0.052 -0.000 -13.977) 13.977 1.340 ( -9.776 -0.000 -15.449) 18.282 2.124 ( -1.974 -0.000 -2.738) 3.376 2.142 ( 1.420 0.000 -18.949) 19.002 2.283 ( 1.209 0.000 1.573) 1.984 2.498 ( -3.707 -0.000 3.079) 4.819 2.660 ( 15.215 0.000 -3.311) 15.571 2.663 ( -10.228 -0.000 -9.294) 13.820 2.892 ( 3.022 0.000 10.913) 11.324 2.983 ( 0.254 -0.000 -7.764) 7.768 3.156 ( 10.426 0.000 -4.307) 11.281 3.187 ( 6.185 0.000 4.801) 7.830 3.310 ( -5.769 -0.000 -0.955) 5.848 3.496 ( 5.597 0.000 10.310) 11.731 3.602 ( 7.216 0.000 0.769) 7.257 3.808 ( 5.197 0.000 11.713) 12.814 3.903 ( -11.362 -0.000 -6.102) 12.897 4.144 ( -9.469 -0.000 4.033) 10.293 4.607 ( 1.974 0.000 -8.054) 8.292 4.866 ( 2.595 0.000 4.941) 5.581 4.872 ( 0.335 0.000 -0.212) 0.396 5.139 ( -8.580 -0.000 3.023) 9.097 5.372 ( -1.847 -0.000 -18.787) 18.877 5.702 ( -7.153 -0.000 0.726) 7.190 5.729 ( 2.065 0.000 -0.019) 2.065 5.881 ( -0.610 -0.000 -6.757) 6.785 6.088 ( 2.939 0.000 0.390) 2.965 6.120 ( 2.600 0.000 -1.232) 2.877 6.227 ( -4.170 -0.000 8.295) 9.284 6.458 ( -0.149 0.000 18.354) 18.355 7.915 ( 0.806 0.000 -3.744) 3.830 8.042 ( -0.264 -0.000 -2.967) 2.979 9.596 ( 9.737 0.000 -18.429) 20.843 9.739 ( -3.296 -0.000 5.733) 6.613 9.853 ( -3.712 -0.000 -5.185) 6.376 10.062 ( -2.114 -0.000 18.334) 18.455 ======================= Grid point 57 (51/92) ======================= q-point: (-0.12 0.24 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 8.105 -19.729 11.005) 24.000 1.019 ( -8.526 -13.875 9.788) 19.000 1.699 ( -5.382 -20.326 9.643) 23.132 1.967 ( -0.834 6.744 4.402) 8.096 2.091 ( 8.378 6.888 3.940) 11.540 2.163 ( 2.562 2.904 7.619) 8.547 2.537 ( -0.629 2.609 6.409) 6.948 2.772 ( -4.533 -12.155 -4.816) 13.837 2.873 ( -2.215 -9.387 -0.911) 9.687 3.086 ( -0.190 -11.878 4.693) 12.773 3.218 ( -4.765 1.358 -4.906) 6.973 3.390 ( -1.157 -0.335 -1.591) 1.995 3.477 ( -2.502 0.841 0.887) 2.784 3.571 ( 2.239 2.247 2.850) 4.265 3.727 ( 6.623 -1.592 -6.331) 9.300 3.842 ( 3.826 3.218 -5.164) 7.187 3.917 ( 0.561 10.228 1.982) 10.434 4.301 ( 1.068 1.316 -0.018) 1.695 4.347 ( 1.693 1.606 -3.671) 4.350 4.451 ( -2.737 1.660 8.428) 9.015 4.834 ( 3.903 0.792 5.790) 7.027 5.012 ( -4.926 -2.369 -2.588) 6.048 5.354 ( 5.163 1.495 -3.921) 6.654 5.594 ( -6.144 -0.184 4.681) 7.726 5.686 ( -4.626 2.089 1.067) 5.187 5.789 ( 4.853 9.240 0.264) 10.440 6.043 ( -4.676 5.652 -0.957) 7.397 6.242 ( 6.098 -9.417 -3.152) 11.653 6.600 ( -7.621 -0.339 -12.102) 14.306 7.052 ( -0.421 -0.399 -8.128) 8.148 7.745 ( 2.797 -0.076 4.404) 5.218 7.903 ( 0.404 0.048 2.600) 2.632 8.328 ( 5.846 8.972 28.648) 30.584 9.707 ( -2.096 -3.071 0.469) 3.748 10.144 ( 4.279 -2.865 -4.906) 7.113 10.617 ( -3.015 -1.112 -6.237) 7.016 ======================= Grid point 58 (52/92) ======================= q-point: (-0.12 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -0.000 -15.894 10.938) 19.294 1.261 ( -0.000 -12.445 11.185) 16.733 1.893 ( -0.000 -9.537 14.562) 17.407 2.093 ( 0.000 4.405 9.789) 10.734 2.256 ( -0.000 -3.878 0.754) 3.951 2.267 ( 0.000 5.441 6.063) 8.146 2.605 ( -0.000 -12.242 -4.015) 12.883 2.727 ( 0.000 9.888 6.022) 11.578 2.974 ( 0.000 2.294 -5.921) 6.350 3.005 ( 0.000 0.282 5.850) 5.856 3.165 ( -0.000 -14.762 3.629) 15.201 3.351 ( -0.000 -3.837 -0.513) 3.871 3.471 ( 0.000 1.263 1.609) 2.045 3.620 ( -0.000 -2.028 -2.288) 3.057 3.690 ( 0.000 4.614 -11.979) 12.837 3.725 ( 0.000 7.475 -1.865) 7.704 3.949 ( 0.000 3.590 -0.094) 3.591 4.128 ( -0.000 0.479 -9.081) 9.093 4.436 ( 0.000 2.084 4.167) 4.659 4.642 ( 0.000 2.387 5.779) 6.252 4.912 ( 0.000 3.296 0.450) 3.327 4.970 ( -0.000 -3.913 9.052) 9.862 5.300 ( -0.000 -1.694 -4.029) 4.370 5.661 ( 0.000 -0.838 2.813) 2.935 5.691 ( 0.000 -0.136 6.908) 6.909 5.907 ( 0.000 8.620 0.141) 8.622 5.933 ( 0.000 7.656 0.800) 7.697 6.247 ( -0.000 -11.061 -7.088) 13.137 6.285 ( -0.000 -0.140 -5.028) 5.030 6.812 ( -0.000 -0.311 -14.765) 14.768 7.881 ( 0.000 -1.276 5.471) 5.618 7.965 ( 0.000 0.201 2.928) 2.935 8.975 ( 0.000 14.644 24.430) 28.483 9.685 ( -0.000 -0.660 0.597) 0.889 10.035 ( -0.000 -5.452 -8.016) 9.694 10.413 ( -0.000 -2.385 -10.581) 10.846 ======================= Grid point 59 (53/92) ======================= q-point: (-0.12 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -0.000 -1.432 -8.045) 8.172 1.508 ( -0.000 -2.881 -7.478) 8.014 2.103 ( 0.000 -0.133 4.119) 4.121 2.279 ( -0.000 -6.661 -1.701) 6.875 2.355 ( 0.000 10.891 1.535) 10.999 2.582 ( 0.000 3.415 -7.166) 7.938 2.604 ( 0.000 1.956 14.576) 14.707 2.765 ( -0.000 -8.002 -5.136) 9.508 2.947 ( 0.000 4.314 -11.903) 12.661 3.151 ( -0.000 -4.539 10.573) 11.506 3.210 ( -0.000 2.342 -6.871) 7.259 3.210 ( 0.000 2.600 3.536) 4.389 3.336 ( -0.000 -0.464 -4.202) 4.227 3.405 ( -0.000 -3.438 -3.768) 5.101 3.667 ( 0.000 1.932 8.777) 8.987 3.784 ( -0.000 -2.014 -2.653) 3.331 3.840 ( 0.000 2.260 5.755) 6.183 3.894 ( -0.000 0.674 -4.133) 4.188 4.613 ( -0.000 -4.366 5.493) 7.017 4.751 ( -0.000 -6.823 -5.164) 8.557 4.939 ( 0.000 5.024 5.403) 7.378 4.996 ( -0.000 0.227 -1.551) 1.568 5.600 ( 0.000 3.758 3.860) 5.387 5.713 ( -0.000 -1.501 -10.914) 11.017 5.826 ( 0.000 7.339 0.680) 7.371 6.001 ( 0.000 -0.182 8.494) 8.496 6.016 ( -0.000 -0.069 -7.432) 7.432 6.020 ( 0.000 0.962 14.917) 14.948 6.169 ( -0.000 -2.054 -8.627) 8.868 6.205 ( -0.000 -4.841 -1.223) 4.993 7.986 ( 0.000 1.724 -1.293) 2.156 8.059 ( -0.000 -1.404 0.251) 1.426 9.656 ( 0.000 3.293 1.466) 3.605 9.675 ( 0.000 4.046 19.079) 19.503 9.882 ( -0.000 -2.437 -3.884) 4.585 9.973 ( -0.000 -4.785 -13.807) 14.613 ======================= Grid point 60 (54/92) ======================= q-point: (-0.12 -0.12 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.000 -0.000 -19.735) 19.735 0.958 ( -0.000 -0.000 -18.398) 18.398 1.577 ( -0.000 -0.000 -34.076) 34.076 1.977 ( -0.000 -0.000 -5.022) 5.022 2.277 ( -0.000 -0.000 -3.153) 3.153 2.455 ( 0.000 0.000 0.702) 0.702 2.538 ( 0.000 0.000 4.153) 4.153 2.709 ( -0.000 -0.000 -7.395) 7.395 3.012 ( 0.000 0.000 3.061) 3.061 3.060 ( -0.000 -0.000 -7.411) 7.411 3.151 ( 0.000 0.000 10.010) 10.010 3.152 ( -0.000 -0.000 -6.976) 6.976 3.375 ( 0.000 0.000 4.295) 4.295 3.617 ( -0.000 -0.000 -6.254) 6.254 3.783 ( 0.000 0.000 11.116) 11.116 3.884 ( 0.000 0.000 3.484) 3.484 4.013 ( 0.000 0.000 3.117) 3.117 4.113 ( 0.000 0.000 11.894) 11.894 4.468 ( -0.000 -0.000 -6.717) 6.717 4.798 ( -0.000 -0.000 -13.225) 13.225 4.978 ( -0.000 -0.000 -2.743) 2.743 5.059 ( -0.000 -0.000 -4.123) 4.123 5.086 ( 0.000 0.000 7.213) 7.213 5.646 ( -0.000 -0.000 -7.051) 7.051 5.653 ( 0.000 0.000 1.316) 1.316 5.855 ( 0.000 0.000 1.019) 1.019 6.118 ( -0.000 -0.000 -0.915) 0.915 6.162 ( 0.000 0.000 0.828) 0.828 6.270 ( 0.000 0.000 4.818) 4.818 6.806 ( 0.000 0.000 14.794) 14.794 7.850 ( -0.000 -0.000 -4.086) 4.086 7.968 ( -0.000 -0.000 -3.491) 3.491 9.415 ( -0.000 -0.000 -14.720) 14.720 9.670 ( -0.000 -0.000 -5.730) 5.730 9.860 ( 0.000 0.000 8.715) 8.715 10.358 ( 0.000 0.000 12.877) 12.877 ======================= Grid point 61 (55/92) ======================= q-point: (-0.12 0.13 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( -0.000 -20.732 -0.000) 20.732 0.477 ( -0.000 -24.677 -0.000) 24.677 0.775 ( -0.000 -41.584 -0.000) 41.584 1.997 ( -0.000 -9.142 -0.000) 9.142 2.090 ( 0.000 9.013 0.000) 9.013 2.130 ( 0.000 3.025 0.000) 3.025 2.483 ( 0.000 2.191 0.000) 2.191 2.627 ( -0.000 -7.269 -0.000) 7.269 2.753 ( -0.000 -8.077 -0.000) 8.077 2.909 ( -0.000 -1.963 -0.000) 1.963 3.184 ( 0.000 2.027 0.000) 2.027 3.242 ( 0.000 0.110 0.000) 0.110 3.403 ( 0.000 0.164 0.000) 0.164 3.747 ( 0.000 0.516 0.000) 0.516 3.995 ( 0.000 3.632 0.000) 3.632 4.002 ( 0.000 2.237 0.000) 2.237 4.027 ( -0.000 -0.115 -0.000) 0.115 4.212 ( -0.000 -0.130 -0.000) 0.130 4.349 ( 0.000 0.492 0.000) 0.492 4.442 ( 0.000 0.522 0.000) 0.522 4.860 ( -0.000 -0.779 -0.000) 0.779 5.033 ( 0.000 2.993 0.000) 2.993 5.399 ( 0.000 0.037 0.000) 0.037 5.503 ( -0.000 -1.821 -0.000) 1.821 5.647 ( 0.000 2.539 0.000) 2.539 6.046 ( 0.000 5.923 0.000) 5.923 6.103 ( 0.000 7.883 0.000) 7.883 6.381 ( -0.000 -0.897 -0.000) 0.897 6.656 ( -0.000 -2.687 -0.000) 2.687 7.124 ( -0.000 -0.169 -0.000) 0.169 7.733 ( 0.000 0.326 0.000) 0.326 7.885 ( 0.000 0.139 0.000) 0.139 7.910 ( -0.000 -0.552 -0.000) 0.552 9.574 ( -0.000 -4.546 -0.000) 4.546 10.269 ( -0.000 -0.510 -0.000) 0.510 10.628 ( -0.000 -0.469 -0.000) 0.469 ======================= Grid point 66 (56/92) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 12.234 0.000 0.000) 12.234 1.012 ( 20.000 0.000 0.000) 20.000 1.193 ( 28.773 0.000 0.000) 28.773 2.039 ( -4.403 -0.000 -0.000) 4.403 2.057 ( -12.214 -0.000 -0.000) 12.214 2.123 ( -2.891 -0.000 -0.000) 2.891 2.351 ( 5.390 0.000 0.000) 5.390 2.780 ( -0.070 -0.000 -0.000) 0.070 2.804 ( 6.573 0.000 0.000) 6.573 2.806 ( 5.304 0.000 0.000) 5.304 3.302 ( -10.459 -0.000 -0.000) 10.459 3.304 ( -7.809 -0.000 -0.000) 7.809 3.401 ( 5.861 0.000 0.000) 5.861 3.522 ( 5.125 0.000 0.000) 5.125 3.719 ( -9.731 -0.000 -0.000) 9.731 3.916 ( 18.612 0.000 0.000) 18.612 4.214 ( -6.411 -0.000 -0.000) 6.411 4.221 ( -1.663 -0.000 -0.000) 1.663 4.449 ( 2.785 0.000 0.000) 2.785 4.514 ( 1.181 0.000 0.000) 1.181 4.520 ( -9.377 -0.000 -0.000) 9.377 5.220 ( 4.928 0.000 0.000) 4.928 5.261 ( -4.114 -0.000 -0.000) 4.114 5.690 ( -5.789 -0.000 -0.000) 5.789 5.759 ( 10.006 0.000 0.000) 10.006 5.920 ( 7.105 0.000 0.000) 7.105 6.041 ( -4.229 -0.000 -0.000) 4.229 6.053 ( -3.784 -0.000 -0.000) 3.784 7.014 ( -3.347 -0.000 -0.000) 3.347 7.119 ( 0.021 0.000 0.000) 0.021 7.627 ( -4.139 -0.000 -0.000) 4.139 7.859 ( -0.844 -0.000 -0.000) 0.844 7.933 ( 0.930 0.000 0.000) 0.930 9.736 ( 0.198 0.000 0.000) 0.198 9.974 ( -3.806 -0.000 -0.000) 3.806 10.753 ( 4.328 0.000 0.000) 4.328 ======================= Grid point 68 (57/92) ======================= q-point: (-0.14 -0.36 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 6.071 -0.738 -6.720) 9.086 1.593 ( 6.071 0.738 6.720) 9.086 2.118 ( -0.950 1.785 -6.590) 6.893 2.118 ( -0.950 -1.785 6.590) 6.893 2.476 ( -2.355 -3.990 -7.714) 8.999 2.476 ( -2.355 3.990 7.714) 8.999 2.646 ( -5.150 -1.251 -7.356) 9.067 2.646 ( -5.150 1.251 7.356) 9.067 2.902 ( -6.467 -2.695 -5.576) 8.954 2.902 ( -6.467 2.695 5.576) 8.954 3.088 ( -2.229 0.956 -6.147) 6.608 3.088 ( -2.229 -0.956 6.147) 6.608 3.253 ( 0.656 -4.226 0.100) 4.278 3.253 ( 0.656 4.226 -0.100) 4.278 3.561 ( -5.250 -3.919 -5.502) 8.556 3.561 ( -5.250 3.919 5.502) 8.556 4.165 ( 9.583 -3.262 0.669) 10.145 4.165 ( 9.583 3.262 -0.669) 10.145 4.782 ( 0.017 -0.484 -7.543) 7.558 4.782 ( 0.017 0.484 7.543) 7.558 5.058 ( 7.114 -6.028 1.632) 9.466 5.058 ( 7.114 6.028 -1.632) 9.466 5.690 ( -5.325 -6.139 -0.670) 8.154 5.690 ( -5.325 6.139 0.670) 8.154 5.916 ( 3.588 -3.897 -13.670) 14.660 5.916 ( 3.588 3.897 13.670) 14.660 6.076 ( 2.474 0.368 -7.383) 7.795 6.076 ( 2.474 -0.368 7.383) 7.795 6.175 ( -0.556 -2.025 -7.799) 8.076 6.175 ( -0.556 2.025 7.799) 8.076 8.020 ( -0.550 1.496 -2.359) 2.847 8.020 ( -0.550 -1.496 2.359) 2.847 9.681 ( -2.966 -5.433 -21.918) 22.775 9.681 ( -2.966 5.433 21.918) 22.775 9.947 ( 4.352 -2.585 -2.621) 5.700 9.947 ( 4.352 2.585 2.621) 5.700 ======================= Grid point 72 (58/92) ======================= q-point: (-0.15 0.28 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -2.127 -0.000 14.351) 14.508 1.417 ( 15.943 0.000 5.097) 16.738 1.712 ( 7.719 0.000 2.528) 8.122 1.995 ( 3.674 0.000 1.684) 4.042 2.092 ( -4.848 -0.000 11.669) 12.636 2.102 ( -1.196 -0.000 3.498) 3.696 2.387 ( -3.277 -0.000 1.753) 3.716 2.719 ( -7.656 -0.000 1.626) 7.827 2.788 ( 5.831 0.000 -8.911) 10.649 2.961 ( 7.228 0.000 2.004) 7.501 3.131 ( 0.927 0.000 -8.316) 8.367 3.336 ( 9.247 0.000 2.375) 9.548 3.491 ( 3.768 0.000 -2.847) 4.723 3.569 ( -7.966 -0.000 2.547) 8.363 3.593 ( 4.259 0.000 -2.951) 5.182 4.057 ( -9.190 -0.000 2.284) 9.470 4.120 ( -4.280 -0.000 -15.135) 15.728 4.259 ( -0.823 -0.000 6.891) 6.940 4.265 ( 9.502 0.000 1.596) 9.635 4.567 ( 0.441 0.000 7.883) 7.896 4.687 ( -0.360 0.000 7.545) 7.553 5.138 ( -9.325 -0.000 2.898) 9.765 5.227 ( -1.765 -0.000 -2.015) 2.679 5.629 ( 0.001 0.000 0.588) 0.588 5.898 ( -0.010 -0.000 -0.874) 0.874 5.948 ( -1.734 -0.000 1.169) 2.091 5.966 ( 0.535 0.000 -0.262) 0.596 6.100 ( 6.544 0.000 -0.985) 6.618 6.820 ( -1.728 -0.000 -9.423) 9.580 7.044 ( 0.417 -0.000 -7.724) 7.735 7.601 ( -1.986 -0.000 4.490) 4.909 7.877 ( -0.421 -0.000 2.886) 2.917 8.166 ( -3.713 -0.000 18.862) 19.224 9.785 ( 1.042 0.000 3.485) 3.637 9.935 ( 0.215 0.000 1.207) 1.226 10.749 ( 2.200 0.000 -7.391) 7.711 ======================= Grid point 74 (59/92) ======================= q-point: (-0.15 -0.22 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 5.652 -1.461 -15.062) 16.154 1.724 ( 4.813 2.957 -7.716) 9.563 2.081 ( 4.098 -1.400 4.990) 6.607 2.105 ( -1.166 -1.492 -3.642) 4.105 2.261 ( -3.880 1.626 -10.000) 10.849 2.319 ( -11.799 -0.676 -2.453) 12.070 2.525 ( 2.645 5.008 -2.596) 6.231 2.608 ( -4.156 -5.220 -0.154) 6.674 2.754 ( -2.999 -0.115 4.764) 5.630 3.019 ( -1.053 1.261 0.013) 1.643 3.066 ( 2.054 3.959 -0.434) 4.482 3.099 ( 0.708 5.317 8.841) 10.341 3.250 ( -4.269 -5.222 5.836) 8.920 3.360 ( 3.432 -2.336 -0.646) 4.202 3.498 ( 1.395 -2.378 6.430) 6.997 3.590 ( -6.094 2.609 8.678) 10.920 4.248 ( 3.768 1.806 -5.244) 6.705 4.359 ( 6.623 -1.362 0.481) 6.779 4.621 ( -0.120 0.094 -7.768) 7.770 4.826 ( -3.472 0.701 2.137) 4.137 5.097 ( 6.572 3.160 -8.603) 11.278 5.274 ( 5.966 -3.717 0.191) 7.032 5.277 ( -6.842 -4.283 -17.328) 19.116 5.625 ( -4.251 0.710 1.784) 4.665 5.808 ( 1.277 0.533 -2.267) 2.656 5.962 ( 1.111 0.090 -6.091) 6.192 6.086 ( 1.501 1.078 -0.827) 2.025 6.128 ( 0.118 0.227 0.507) 0.568 6.355 ( 2.116 -0.091 11.627) 11.818 6.454 ( -0.922 0.033 19.847) 19.869 7.897 ( -1.024 0.559 -7.261) 7.355 8.020 ( -0.221 -0.304 -1.767) 1.807 9.094 ( -2.988 -2.237 -26.291) 26.555 9.954 ( 2.413 -0.537 -4.050) 4.745 10.046 ( 1.872 2.340 0.452) 3.031 10.123 ( -0.627 -0.191 21.260) 21.270 ======================= Grid point 76 (60/92) ======================= q-point: (-0.16 0.16 -0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 4.181 -0.583 0.000) 4.221 1.473 ( -1.332 -1.712 -0.000) 2.169 1.575 ( -5.989 -6.257 -0.000) 8.661 1.890 ( -2.135 2.317 0.000) 3.150 1.982 ( -1.755 -0.645 -0.000) 1.870 2.151 ( 5.399 -6.548 -0.000) 8.486 2.577 ( -6.365 5.560 0.000) 8.451 2.712 ( 16.942 4.526 0.000) 17.536 2.974 ( 1.282 -0.554 0.000) 1.396 3.088 ( 8.875 -10.129 -0.000) 13.467 3.244 ( 10.025 5.884 0.000) 11.624 3.432 ( -3.145 2.338 0.000) 3.919 3.473 ( -4.158 -6.035 -0.000) 7.329 3.523 ( -2.892 0.320 -0.000) 2.910 3.691 ( 3.939 -2.986 -0.000) 4.943 3.836 ( -3.233 1.556 -0.000) 3.588 4.166 ( -0.332 0.962 0.000) 1.018 4.230 ( -12.396 3.972 -0.000) 13.017 4.377 ( 4.734 -0.131 0.000) 4.736 4.480 ( -1.300 0.080 -0.000) 1.303 4.559 ( -1.042 -1.284 -0.000) 1.654 4.953 ( 3.188 -2.696 -0.000) 4.175 5.146 ( -3.504 1.116 -0.000) 3.677 5.655 ( -0.729 0.983 0.000) 1.224 5.816 ( -4.238 4.153 0.000) 5.933 5.921 ( -3.979 -0.067 -0.000) 3.980 6.052 ( 1.310 3.168 0.000) 3.428 6.210 ( 4.779 -3.802 -0.000) 6.107 6.844 ( -3.110 0.349 -0.000) 3.130 7.133 ( 0.518 -0.053 0.000) 0.521 7.548 ( 1.793 0.095 0.000) 1.795 7.844 ( 0.301 0.034 0.000) 0.303 7.956 ( -0.051 -0.124 -0.000) 0.134 9.756 ( 1.080 -1.590 -0.000) 1.923 9.963 ( 3.252 0.928 0.000) 3.382 10.828 ( -1.235 -0.630 -0.000) 1.387 ======================= Grid point 77 (61/92) ======================= q-point: (-0.16 0.41 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 1.298 0.000 15.920) 15.973 1.668 ( -6.411 -0.000 3.612) 7.358 1.806 ( 0.185 0.000 12.123) 12.125 2.089 ( -3.653 -0.000 4.609) 5.881 2.176 ( -2.910 -0.000 5.980) 6.651 2.212 ( 5.629 0.000 -1.853) 5.927 2.515 ( 7.830 0.000 3.271) 8.486 2.629 ( -1.321 -0.000 3.905) 4.122 2.776 ( 10.430 0.000 -9.480) 14.095 3.021 ( 3.399 0.000 -7.370) 8.116 3.110 ( 7.726 0.000 -2.540) 8.133 3.389 ( 1.338 0.000 -13.948) 14.012 3.463 ( -3.605 -0.000 -0.833) 3.700 3.546 ( 1.704 0.000 1.322) 2.157 3.558 ( -1.624 -0.000 -2.423) 2.916 3.816 ( 3.043 0.000 -11.157) 11.565 4.020 ( -3.527 -0.000 8.328) 9.044 4.285 ( -7.609 -0.000 0.095) 7.610 4.455 ( 0.813 0.000 10.148) 10.181 4.805 ( -1.264 -0.000 17.485) 17.531 4.834 ( 4.887 0.000 1.717) 5.179 5.024 ( -7.180 -0.000 1.980) 7.448 5.144 ( -3.019 -0.000 0.782) 3.119 5.689 ( -0.263 -0.000 3.622) 3.631 5.812 ( -3.875 -0.000 1.629) 4.204 5.965 ( -2.300 -0.000 1.662) 2.838 5.969 ( 0.407 0.000 -1.491) 1.546 6.188 ( 4.717 0.000 -2.246) 5.224 6.572 ( -2.536 -0.000 -10.469) 10.772 6.822 ( 0.493 -0.000 -14.929) 14.937 7.739 ( 2.323 0.000 8.145) 8.470 7.952 ( 0.287 0.000 3.850) 3.861 8.532 ( -1.256 0.000 23.361) 23.395 9.867 ( -1.927 -0.000 3.706) 4.177 10.012 ( 2.623 0.000 1.552) 3.048 10.548 ( 0.046 -0.000 -13.974) 13.974 ======================= Grid point 81 (62/92) ======================= q-point: (-0.17 0.29 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 8.904 -13.869 7.523) 18.117 1.371 ( -6.316 -5.000 3.841) 8.925 1.632 ( 3.308 5.853 9.569) 11.695 1.917 ( -3.132 3.227 6.298) 7.739 2.004 ( -1.249 4.154 4.248) 6.071 2.206 ( 0.937 -12.620 -0.496) 12.664 2.543 ( 1.427 0.035 3.157) 3.465 2.939 ( 2.096 0.368 -4.905) 5.347 3.048 ( 13.006 1.498 -3.171) 13.471 3.213 ( 2.036 -2.653 -4.410) 5.534 3.303 ( -3.910 -10.879 -2.283) 11.783 3.393 ( 0.652 -0.819 -1.786) 2.070 3.401 ( -2.021 -7.599 -0.617) 7.888 3.488 ( 8.417 3.824 0.478) 9.257 3.706 ( 2.389 1.055 -6.798) 7.282 3.817 ( -6.567 1.679 7.356) 10.003 3.903 ( -14.975 4.603 1.495) 15.737 4.248 ( 2.289 1.032 -9.870) 10.184 4.270 ( 1.047 1.059 6.167) 6.344 4.504 ( -3.183 0.337 7.091) 7.780 4.741 ( 1.112 2.647 9.419) 9.847 5.084 ( 3.408 -0.357 1.760) 3.852 5.136 ( 5.399 2.087 -2.666) 6.373 5.637 ( -1.028 2.551 -0.179) 2.756 5.716 ( -4.539 2.430 0.797) 5.210 5.798 ( -8.102 -0.422 2.436) 8.471 6.034 ( -2.557 4.004 -1.433) 4.962 6.282 ( 3.850 -4.732 -2.011) 6.423 6.689 ( -3.362 0.614 -8.052) 8.748 7.061 ( 0.139 -0.135 -7.885) 7.888 7.669 ( 3.993 0.088 5.158) 6.524 7.890 ( 0.713 0.024 3.081) 3.162 8.158 ( 2.108 2.043 18.111) 18.347 9.782 ( -0.603 -1.862 0.635) 2.058 10.069 ( 5.139 -0.269 -0.232) 5.151 10.708 ( -3.117 -1.107 -6.601) 7.384 ======================= Grid point 82 (63/92) ======================= q-point: ( 0.83 -0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 5.247 0.000 4.725) 7.061 1.730 ( -2.811 -0.000 7.627) 8.129 1.997 ( -0.659 -0.000 -1.839) 1.953 2.008 ( -1.292 -0.000 10.491) 10.571 2.272 ( -2.151 -0.000 9.795) 10.028 2.332 ( 0.731 0.000 6.318) 6.360 2.597 ( 5.820 0.000 -5.122) 7.753 2.757 ( 7.372 0.000 -5.967) 9.485 2.931 ( 13.896 0.000 -3.479) 14.325 2.935 ( -1.868 -0.000 -0.782) 2.025 3.104 ( 0.575 -0.000 -9.587) 9.604 3.219 ( 5.191 0.000 -1.213) 5.331 3.411 ( 1.519 0.000 -0.708) 1.676 3.458 ( -0.366 -0.000 -7.047) 7.056 3.503 ( -2.349 -0.000 -1.734) 2.919 3.701 ( 2.017 0.000 -7.248) 7.524 4.110 ( -5.059 -0.000 5.891) 7.765 4.129 ( -7.486 -0.000 3.175) 8.131 4.602 ( -2.363 -0.000 6.617) 7.026 4.872 ( -6.410 -0.000 -1.026) 6.492 4.919 ( 4.140 0.000 -4.249) 5.932 5.084 ( -8.040 -0.000 10.920) 13.561 5.308 ( 8.050 0.000 14.968) 16.995 5.666 ( -5.535 -0.000 1.999) 5.885 5.891 ( -0.262 0.000 7.031) 7.036 5.926 ( -1.927 -0.000 0.109) 1.930 5.937 ( -4.569 -0.000 3.553) 5.788 6.197 ( 0.774 0.000 -3.602) 3.685 6.318 ( -0.415 -0.000 -9.429) 9.438 6.468 ( 0.516 -0.000 -19.986) 19.992 7.964 ( 2.839 0.000 6.578) 7.164 8.003 ( -0.403 -0.000 0.673) 0.784 9.058 ( 2.592 0.000 25.233) 25.366 9.824 ( -6.637 -0.000 1.478) 6.800 10.045 ( 0.563 0.000 -2.039) 2.115 10.228 ( 0.886 -0.000 -17.025) 17.048 ======================= Grid point 84 (64/92) ======================= q-point: (-0.18 -0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 1.153 0.000 -11.789) 11.846 1.588 ( -7.972 -0.000 -8.306) 11.512 2.099 ( 2.515 0.000 3.503) 4.312 2.196 ( 0.317 0.000 7.005) 7.012 2.434 ( -2.362 -0.000 3.618) 4.320 2.503 ( 0.528 -0.000 -15.844) 15.853 2.544 ( 3.924 0.000 13.539) 14.096 2.752 ( 9.636 0.000 2.699) 10.006 2.917 ( -3.740 -0.000 -13.845) 14.341 3.114 ( 6.246 0.000 -1.409) 6.403 3.149 ( 5.676 0.000 8.380) 10.121 3.192 ( 4.177 0.000 -8.189) 9.193 3.330 ( 3.509 0.000 -0.137) 3.512 3.359 ( -3.698 -0.000 -3.018) 4.773 3.598 ( 3.922 0.000 8.468) 9.332 3.652 ( 5.648 0.000 -4.267) 7.079 3.993 ( -8.677 -0.000 -2.419) 9.008 4.052 ( -10.561 -0.000 5.041) 11.703 4.718 ( -0.589 -0.000 8.756) 8.776 4.757 ( 2.544 0.000 -5.512) 6.071 4.879 ( -0.783 -0.000 -2.082) 2.224 5.072 ( -6.770 -0.000 4.105) 7.917 5.591 ( -3.042 -0.000 -0.134) 3.045 5.698 ( 4.438 0.000 4.232) 6.132 5.802 ( -6.293 -0.000 -8.791) 10.811 6.003 ( -0.401 0.000 8.147) 8.157 6.033 ( -2.464 -0.000 7.704) 8.089 6.048 ( -1.584 -0.000 -1.763) 2.370 6.162 ( 2.748 0.000 -7.940) 8.402 6.238 ( 1.362 0.000 -1.693) 2.173 7.974 ( -0.387 -0.000 -1.941) 1.980 8.070 ( 0.292 0.000 0.586) 0.655 9.575 ( 1.782 0.000 16.720) 16.814 9.729 ( -6.275 -0.000 7.604) 9.859 9.929 ( -0.268 -0.000 -10.299) 10.303 9.972 ( 2.815 0.000 -10.431) 10.805 ======================= Grid point 86 (65/92) ======================= q-point: (-0.18 0.18 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 8.381 -23.814 -0.000) 25.246 0.909 ( -13.096 -13.985 -0.000) 19.159 1.590 ( -4.738 -26.787 -0.000) 27.203 1.924 ( -0.745 8.275 0.000) 8.308 2.038 ( 1.240 4.491 0.000) 4.659 2.054 ( 10.290 1.647 0.000) 10.421 2.467 ( -3.797 -0.742 -0.000) 3.869 2.826 ( -5.454 -15.815 -0.000) 16.729 2.913 ( -0.788 -6.638 -0.000) 6.685 3.005 ( -0.361 -11.555 -0.000) 11.560 3.287 ( -4.366 0.180 -0.000) 4.369 3.407 ( -17.289 2.274 -0.000) 17.438 3.413 ( -1.271 0.887 0.000) 1.550 3.578 ( 13.577 1.335 0.000) 13.643 3.811 ( 6.911 -1.233 0.000) 7.020 3.882 ( 5.603 1.326 0.000) 5.758 3.904 ( 3.186 13.083 0.000) 13.465 4.215 ( 0.372 1.039 0.000) 1.103 4.373 ( -2.923 0.359 -0.000) 2.945 4.470 ( -4.297 3.252 0.000) 5.388 4.747 ( 9.926 -0.765 0.000) 9.956 5.051 ( -3.287 -1.147 -0.000) 3.482 5.403 ( 8.696 1.658 0.000) 8.852 5.537 ( -10.610 -0.132 -0.000) 10.611 5.675 ( -4.882 3.069 -0.000) 5.767 5.786 ( 4.896 9.269 0.000) 10.482 6.055 ( -5.304 6.278 0.000) 8.219 6.279 ( 7.209 -8.824 -0.000) 11.394 6.794 ( -4.424 4.516 0.000) 6.322 7.140 ( -0.690 -0.019 -0.000) 0.691 7.695 ( 2.833 0.411 0.000) 2.863 7.874 ( 0.676 0.144 0.000) 0.691 7.929 ( -0.559 -0.640 -0.000) 0.849 9.703 ( -1.623 -4.220 -0.000) 4.521 10.200 ( 6.413 -1.536 0.000) 6.594 10.681 ( -3.429 -0.794 -0.000) 3.520 ======================= Grid point 87 (66/92) ======================= q-point: (-0.18 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 5.868 -12.944 9.325) 16.998 1.495 ( -0.764 -13.572 10.688) 17.292 1.956 ( 5.939 2.748 2.579) 7.034 2.015 ( 3.335 7.060 5.052) 9.300 2.032 ( -2.688 3.770 8.922) 10.052 2.308 ( 2.514 3.763 6.312) 7.767 2.665 ( -0.332 -6.270 5.138) 8.113 2.783 ( -1.707 -5.170 -6.743) 8.666 3.075 ( -1.520 1.618 -4.547) 5.060 3.112 ( -5.744 -12.017 -2.741) 13.598 3.256 ( 8.028 5.508 0.175) 9.737 3.378 ( 2.069 -1.492 -1.928) 3.197 3.439 ( 1.368 -3.677 -1.377) 4.158 3.570 ( 3.566 0.442 -8.665) 9.380 3.598 ( 4.157 0.790 -4.462) 6.149 3.691 ( -9.068 0.575 4.204) 10.011 3.896 ( -2.694 2.597 5.522) 6.671 4.074 ( 1.681 3.005 -8.965) 9.603 4.417 ( -1.935 0.990 5.432) 5.851 4.665 ( -2.968 0.154 13.516) 13.839 4.852 ( -1.034 4.321 1.033) 4.562 5.081 ( -0.048 -3.697 -1.176) 3.880 5.278 ( 5.705 -1.207 1.725) 6.081 5.620 ( 1.587 7.111 0.530) 7.305 5.722 ( -2.456 0.344 6.200) 6.678 5.737 ( -3.755 -0.899 4.258) 5.748 5.916 ( -5.907 6.107 -0.407) 8.506 6.276 ( 1.242 -2.237 -4.230) 4.944 6.440 ( -2.100 -3.949 -8.610) 9.702 6.823 ( -0.394 -0.235 -14.757) 14.764 7.874 ( 2.556 -0.800 6.827) 7.333 7.963 ( -0.144 0.182 2.776) 2.785 8.702 ( 4.520 7.229 24.766) 26.193 9.730 ( -2.922 -0.315 -1.604) 3.348 10.098 ( 1.631 -2.615 -4.502) 5.456 10.472 ( -1.635 -1.870 -10.369) 10.663 ======================= Grid point 88 (67/92) ======================= q-point: (-0.19 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -0.000 -5.581 0.300) 5.589 1.599 ( -0.000 -14.714 -0.261) 14.717 2.018 ( 0.000 2.836 3.415) 4.439 2.251 ( 0.000 0.614 10.245) 10.263 2.282 ( 0.000 12.926 5.280) 13.963 2.344 ( -0.000 -2.071 4.266) 4.742 2.686 ( 0.000 4.770 -0.946) 4.863 2.772 ( -0.000 -7.806 0.153) 7.807 2.949 ( -0.000 -6.264 4.201) 7.543 3.123 ( -0.000 -3.487 1.779) 3.915 3.301 ( 0.000 5.665 -14.573) 15.635 3.358 ( -0.000 0.776 -2.240) 2.371 3.395 ( 0.000 3.701 -2.821) 4.653 3.450 ( -0.000 -8.278 -0.946) 8.332 3.573 ( -0.000 -0.965 -1.042) 1.420 3.713 ( 0.000 2.738 6.541) 7.091 3.864 ( -0.000 1.109 -4.129) 4.275 3.964 ( 0.000 2.165 -3.617) 4.216 4.491 ( 0.000 0.265 5.957) 5.963 4.781 ( -0.000 -7.839 2.632) 8.269 4.863 ( 0.000 3.698 2.030) 4.219 5.056 ( 0.000 3.523 -3.254) 4.796 5.444 ( -0.000 -4.196 10.510) 11.317 5.761 ( 0.000 8.910 6.631) 11.107 5.770 ( -0.000 -2.560 2.605) 3.652 5.813 ( 0.000 6.373 0.519) 6.394 5.849 ( 0.000 0.486 7.552) 7.568 6.163 ( -0.000 0.144 -6.698) 6.700 6.289 ( -0.000 -6.564 -5.503) 8.566 6.474 ( -0.000 -0.479 -18.067) 18.073 7.993 ( 0.000 0.971 0.635) 1.160 8.014 ( -0.000 -1.524 4.085) 4.360 9.243 ( 0.000 7.518 22.687) 23.900 9.653 ( 0.000 2.210 -1.150) 2.491 9.988 ( -0.000 -4.079 -5.973) 7.233 10.238 ( -0.000 -3.305 -11.929) 12.379 ======================= Grid point 89 (68/92) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -0.000 -0.000 -16.101) 16.101 1.276 ( -0.000 -0.000 -13.586) 13.586 2.103 ( -0.000 -0.000 -5.949) 5.949 2.173 ( -0.000 -0.000 -21.439) 21.439 2.295 ( 0.000 0.000 1.926) 1.926 2.481 ( 0.000 0.000 0.527) 0.527 2.491 ( -0.000 -0.000 -7.138) 7.138 2.873 ( 0.000 0.000 12.653) 12.653 2.917 ( -0.000 -0.000 -12.632) 12.632 2.990 ( 0.000 0.000 3.962) 3.962 3.216 ( -0.000 -0.000 -7.287) 7.287 3.261 ( 0.000 0.000 5.409) 5.409 3.295 ( -0.000 -0.000 -6.953) 6.953 3.511 ( 0.000 0.000 15.046) 15.046 3.764 ( -0.000 -0.000 -7.117) 7.117 3.824 ( 0.000 0.000 2.307) 2.307 3.868 ( 0.000 0.000 11.788) 11.788 3.928 ( 0.000 0.000 4.973) 4.973 4.633 ( -0.000 -0.000 -9.073) 9.073 4.885 ( 0.000 0.000 1.229) 1.229 4.918 ( 0.000 0.000 9.397) 9.397 5.012 ( -0.000 -0.000 -0.501) 0.501 5.354 ( -0.000 -0.000 -20.536) 20.536 5.614 ( 0.000 0.000 2.447) 2.447 5.747 ( -0.000 -0.000 -1.743) 1.743 5.882 ( -0.000 -0.000 -4.852) 4.852 6.146 ( 0.000 0.000 0.449) 0.449 6.148 ( -0.000 -0.000 -1.783) 1.783 6.152 ( 0.000 0.000 6.654) 6.654 6.456 ( 0.000 0.000 18.732) 18.732 7.924 ( -0.000 -0.000 -2.953) 2.953 8.038 ( -0.000 -0.000 -2.981) 2.981 9.702 ( 0.000 0.000 6.109) 6.109 9.726 ( -0.000 -0.000 -15.267) 15.267 9.791 ( -0.000 -0.000 -5.906) 5.906 10.039 ( 0.000 0.000 18.103) 18.103 ======================= Grid point 91 (69/92) ======================= q-point: (-0.19 0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.000 -16.824 13.033) 21.282 1.018 ( -0.000 -16.925 11.054) 20.215 1.614 ( -0.000 -29.263 10.133) 30.968 1.954 ( 0.000 7.583 4.020) 8.583 2.167 ( 0.000 10.276 5.872) 11.835 2.212 ( -0.000 -7.444 2.612) 7.889 2.546 ( 0.000 6.205 9.902) 11.685 2.720 ( -0.000 -11.171 -5.944) 12.654 2.910 ( -0.000 -3.486 2.737) 4.432 3.081 ( 0.000 2.380 -4.448) 5.045 3.085 ( -0.000 -12.925 4.300) 13.621 3.327 ( 0.000 -0.622 5.226) 5.263 3.399 ( 0.000 0.305 0.917) 0.967 3.692 ( -0.000 0.986 -3.133) 3.285 3.840 ( 0.000 3.974 -8.376) 9.271 3.881 ( 0.000 3.774 -6.568) 7.575 3.921 ( 0.000 6.302 2.054) 6.628 4.294 ( -0.000 1.814 -5.939) 6.210 4.386 ( 0.000 1.231 0.326) 1.274 4.408 ( 0.000 3.448 13.719) 14.145 4.895 ( 0.000 0.923 1.183) 1.500 4.947 ( -0.000 -4.268 -4.037) 5.875 5.376 ( -0.000 -0.747 -2.551) 2.658 5.574 ( 0.000 -0.498 4.121) 4.151 5.609 ( 0.000 2.268 2.029) 3.043 5.911 ( 0.000 10.456 -0.446) 10.465 5.922 ( 0.000 7.304 0.357) 7.313 6.366 ( -0.000 -0.364 -2.783) 2.807 6.453 ( -0.000 -11.607 -14.018) 18.200 7.046 ( -0.000 -0.282 -7.940) 7.945 7.776 ( 0.000 -0.115 4.289) 4.290 7.907 ( 0.000 0.059 2.352) 2.353 8.402 ( 0.000 13.523 31.752) 34.512 9.679 ( -0.000 -4.612 0.073) 4.613 10.197 ( -0.000 -2.999 -7.151) 7.754 10.581 ( -0.000 -1.031 -5.674) 5.767 ======================= Grid point 100 (70/92) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -1.402 -0.000 -0.000) 1.402 1.353 ( 11.936 0.000 0.000) 11.936 1.697 ( 14.270 0.000 0.000) 14.270 1.946 ( -4.260 -0.000 -0.000) 4.260 1.987 ( 6.269 0.000 0.000) 6.269 2.057 ( -3.335 -0.000 -0.000) 3.335 2.386 ( 1.058 0.000 0.000) 1.058 2.702 ( -7.257 -0.000 -0.000) 7.257 2.894 ( 7.342 0.000 0.000) 7.342 2.912 ( 4.406 0.000 0.000) 4.406 3.224 ( 0.474 0.000 0.000) 0.474 3.321 ( 7.869 0.000 0.000) 7.869 3.509 ( 3.734 0.000 0.000) 3.734 3.528 ( -7.991 -0.000 -0.000) 7.991 3.633 ( 4.843 0.000 0.000) 4.843 4.037 ( -9.566 -0.000 -0.000) 9.566 4.183 ( -1.790 -0.000 -0.000) 1.790 4.233 ( 8.821 0.000 0.000) 8.821 4.369 ( -4.095 -0.000 -0.000) 4.095 4.487 ( 0.722 0.000 0.000) 0.722 4.528 ( 1.547 0.000 0.000) 1.547 5.108 ( -9.569 -0.000 -0.000) 9.569 5.252 ( -2.805 -0.000 -0.000) 2.805 5.625 ( -0.409 -0.000 -0.000) 0.409 5.917 ( 4.318 0.000 0.000) 4.318 5.927 ( -6.454 -0.000 -0.000) 6.454 5.968 ( 0.320 0.000 0.000) 0.320 6.111 ( 7.032 0.000 0.000) 7.032 6.933 ( -4.253 -0.000 -0.000) 4.253 7.123 ( 0.376 0.000 0.000) 0.376 7.554 ( -2.275 -0.000 -0.000) 2.275 7.845 ( -0.404 -0.000 -0.000) 0.404 7.950 ( 0.611 0.000 0.000) 0.611 9.748 ( 0.951 0.000 0.000) 0.951 9.921 ( -0.836 -0.000 -0.000) 0.836 10.824 ( 2.166 0.000 0.000) 2.166 ======================= Grid point 102 (71/92) ======================= q-point: (-0.21 -0.29 0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 10.670 -1.125 -8.303) 13.567 1.770 ( 10.670 1.125 8.303) 13.567 2.024 ( -9.470 -0.326 -5.678) 11.046 2.024 ( -9.470 0.326 5.678) 11.046 2.422 ( -0.504 -2.040 -7.589) 7.875 2.422 ( -0.504 2.040 7.589) 7.875 2.532 ( -3.870 -0.930 -6.925) 7.987 2.532 ( -3.870 0.930 6.925) 7.987 2.861 ( 0.333 -2.441 -11.265) 11.531 2.861 ( 0.333 2.441 11.265) 11.531 3.035 ( -1.962 1.277 -2.413) 3.362 3.035 ( -1.962 -1.277 2.413) 3.362 3.292 ( 2.112 2.932 -6.624) 7.546 3.292 ( 2.112 -2.932 6.624) 7.546 3.465 ( -3.292 -3.298 -3.285) 5.702 3.465 ( -3.292 3.298 3.285) 5.702 4.327 ( 4.748 1.181 -2.420) 5.458 4.327 ( 4.748 -1.181 2.420) 5.458 4.752 ( -1.525 -0.423 -5.073) 5.314 4.752 ( -1.525 0.423 5.073) 5.314 5.218 ( 6.210 -0.870 -2.309) 6.682 5.218 ( 6.210 0.870 2.309) 6.682 5.557 ( -5.478 -4.388 -5.968) 9.213 5.557 ( -5.478 4.388 5.968) 9.213 6.005 ( 3.496 -1.687 -16.356) 16.811 6.005 ( 3.496 1.687 16.356) 16.811 6.109 ( 0.311 0.016 -3.909) 3.921 6.109 ( 0.311 -0.016 3.909) 3.921 6.152 ( -0.963 -0.599 -8.131) 8.210 6.152 ( -0.963 0.599 8.131) 8.210 8.008 ( -0.421 0.588 -3.166) 3.247 8.008 ( -0.421 -0.588 3.166) 3.247 9.629 ( -1.516 -2.008 -25.699) 25.821 9.629 ( -1.516 2.008 25.699) 25.821 10.024 ( 2.205 -0.922 -2.325) 3.334 10.024 ( 2.205 0.922 2.325) 3.334 ======================= Grid point 106 (72/92) ======================= q-point: (-0.22 0.35 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 5.244 0.000 12.151) 13.235 1.582 ( -1.836 -0.000 8.186) 8.390 1.645 ( -8.042 -0.000 0.144) 8.043 1.985 ( -4.980 -0.000 9.949) 11.126 2.005 ( -2.439 -0.000 2.228) 3.304 2.244 ( 11.146 0.000 0.006) 11.146 2.542 ( 15.399 0.000 -4.847) 16.143 2.553 ( -6.180 -0.000 2.538) 6.681 2.957 ( 7.602 0.000 -6.325) 9.889 3.136 ( 9.897 0.000 0.684) 9.921 3.194 ( 3.804 0.000 -8.024) 8.880 3.436 ( -4.089 -0.000 2.566) 4.828 3.496 ( 4.459 0.000 2.741) 5.234 3.532 ( -0.493 -0.000 -0.083) 0.500 3.651 ( 2.222 0.000 -6.603) 6.967 3.881 ( -6.991 -0.000 4.076) 8.092 4.069 ( -2.739 -0.000 -11.816) 12.129 4.251 ( 0.118 0.000 8.575) 8.576 4.284 ( -5.500 -0.000 -1.305) 5.653 4.554 ( -1.626 -0.000 7.532) 7.705 4.731 ( 1.071 0.000 8.391) 8.459 4.995 ( -0.165 -0.000 0.587) 0.610 5.137 ( -5.068 -0.000 0.170) 5.070 5.645 ( 0.490 0.000 0.914) 1.037 5.790 ( -6.093 -0.000 0.619) 6.125 5.935 ( -3.382 -0.000 1.213) 3.592 5.996 ( 1.581 0.000 -1.084) 1.917 6.229 ( 5.388 0.000 -1.614) 5.625 6.759 ( -3.625 -0.000 -7.442) 8.278 7.054 ( 0.536 0.000 -7.708) 7.727 7.600 ( 1.949 0.000 5.015) 5.380 7.877 ( 0.397 0.000 3.050) 3.076 8.127 ( -0.400 0.000 15.462) 15.467 9.801 ( 0.393 0.000 2.485) 2.516 9.972 ( 3.352 0.000 1.868) 3.837 10.764 ( -0.846 -0.000 -7.057) 7.107 ======================= Grid point 110 (73/92) ======================= q-point: (-0.23 0.23 -0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 10.462 -15.367 -0.000) 18.590 1.348 ( -9.345 -6.219 -0.000) 11.225 1.512 ( 4.579 6.892 0.000) 8.274 1.845 ( -2.409 3.959 0.000) 4.635 1.958 ( -0.625 2.257 0.000) 2.342 2.218 ( -0.286 -16.011 -0.000) 16.013 2.506 ( 0.916 1.213 0.000) 1.520 2.993 ( 0.778 -2.050 -0.000) 2.193 3.085 ( 13.955 3.913 0.000) 14.493 3.240 ( 7.878 -10.349 -0.000) 13.006 3.339 ( -7.673 -12.642 -0.000) 14.789 3.391 ( -2.723 0.346 -0.000) 2.745 3.419 ( -4.323 1.594 -0.000) 4.607 3.495 ( 12.109 6.415 0.000) 13.703 3.731 ( -8.721 0.394 -0.000) 8.730 3.781 ( 4.346 -1.772 0.000) 4.693 3.883 ( -16.372 5.366 -0.000) 17.229 4.171 ( 0.837 1.396 0.000) 1.628 4.433 ( -2.828 0.114 -0.000) 2.830 4.484 ( -4.872 4.194 0.000) 6.428 4.540 ( 9.845 -0.263 0.000) 9.848 5.066 ( 3.514 0.024 0.000) 3.515 5.163 ( 6.861 1.648 0.000) 7.056 5.641 ( -0.710 2.281 0.000) 2.389 5.712 ( -4.774 3.968 0.000) 6.208 5.767 ( -9.959 -0.142 -0.000) 9.960 6.051 ( -2.491 3.802 0.000) 4.545 6.304 ( 4.244 -4.915 -0.000) 6.494 6.787 ( -2.237 1.847 0.000) 2.901 7.143 ( 0.278 0.031 0.000) 0.279 7.613 ( 3.880 0.228 0.000) 3.887 7.856 ( 0.746 0.074 0.000) 0.749 7.950 ( -0.454 -0.313 -0.000) 0.551 9.776 ( 0.709 -2.577 -0.000) 2.673 10.071 ( 6.664 0.113 0.000) 6.665 10.775 ( -3.545 -0.781 -0.000) 3.630 ======================= Grid point 111 (74/92) ======================= q-point: (-0.23 0.48 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 14.992 0.000 9.591) 17.797 1.532 ( -3.441 -0.000 9.769) 10.357 1.786 ( -2.287 -0.000 11.022) 11.256 2.026 ( -2.151 -0.000 2.084) 2.995 2.071 ( -5.613 -0.000 9.830) 11.320 2.258 ( -0.552 -0.000 -1.368) 1.475 2.708 ( 7.312 0.000 5.861) 9.371 2.717 ( 7.383 0.000 -5.778) 9.375 3.003 ( 10.033 0.000 -3.593) 10.657 3.053 ( -0.574 -0.000 -8.627) 8.646 3.259 ( 6.216 0.000 -3.517) 7.142 3.392 ( -1.539 -0.000 -14.519) 14.600 3.431 ( 0.554 0.000 -0.468) 0.725 3.536 ( -0.525 -0.000 -0.935) 1.072 3.556 ( 1.391 0.000 -2.976) 3.285 3.847 ( -1.980 -0.000 -5.089) 5.461 3.944 ( -4.429 -0.000 9.841) 10.791 4.088 ( -7.845 -0.000 -1.050) 7.915 4.452 ( -1.342 -0.000 8.417) 8.524 4.748 ( -3.969 -0.000 17.039) 17.495 4.832 ( -3.198 -0.000 3.888) 5.034 5.032 ( 5.381 0.000 -5.204) 7.486 5.149 ( 4.362 0.000 3.723) 5.735 5.626 ( -4.628 -0.000 1.486) 4.861 5.763 ( -1.663 -0.000 4.989) 5.258 5.870 ( -6.099 -0.000 3.392) 6.979 5.949 ( -2.757 -0.000 -1.864) 3.328 6.266 ( 2.592 0.000 -3.197) 4.116 6.513 ( -2.535 -0.000 -9.305) 9.644 6.829 ( 0.070 -0.000 -14.913) 14.913 7.809 ( 3.912 0.000 7.929) 8.841 7.960 ( 0.303 0.000 3.242) 3.256 8.557 ( 3.094 0.000 23.354) 23.558 9.805 ( -3.608 -0.000 0.488) 3.641 10.068 ( 2.717 0.000 -0.434) 2.751 10.530 ( -1.601 -0.000 -12.229) 12.334 ======================= Grid point 116 (75/92) ======================= q-point: (-0.24 0.37 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 2.814 -12.088 8.313) 14.939 1.282 ( -2.373 -14.679 9.647) 17.725 1.854 ( -0.905 4.701 5.526) 7.311 1.872 ( 16.037 5.416 4.293) 17.463 1.984 ( -0.560 2.268 2.065) 3.118 2.204 ( 0.342 -6.569 3.181) 7.307 2.578 ( -0.480 -8.800 3.178) 9.369 2.925 ( -1.106 -5.086 -6.606) 8.410 3.126 ( -6.435 -12.025 -1.840) 13.762 3.189 ( -7.082 -1.929 -4.217) 8.465 3.263 ( 5.335 -0.773 0.892) 5.464 3.394 ( 0.283 -1.268 -0.250) 1.323 3.455 ( -5.856 0.646 1.001) 5.976 3.501 ( -2.388 3.221 6.450) 7.595 3.688 ( 7.716 4.015 -2.516) 9.055 3.769 ( 1.093 2.876 -1.938) 3.636 3.811 ( 0.890 3.514 -1.900) 4.092 4.262 ( -0.882 3.293 -6.330) 7.189 4.302 ( 1.940 2.320 4.991) 5.836 4.428 ( -3.830 0.742 6.905) 7.931 4.805 ( 4.703 1.869 3.207) 5.992 5.100 ( -0.429 -6.641 -1.129) 6.750 5.310 ( 7.967 3.165 -2.827) 9.027 5.589 ( -5.731 1.715 3.377) 6.869 5.632 ( -2.165 3.982 2.270) 5.069 5.670 ( -1.034 1.966 1.424) 2.639 5.931 ( -6.925 5.472 -0.832) 8.865 6.348 ( 2.151 -2.503 -2.678) 4.250 6.628 ( -2.217 -2.229 -9.480) 9.988 7.057 ( -0.425 -0.165 -7.975) 7.988 7.746 ( 2.865 0.015 5.162) 5.904 7.902 ( 0.388 0.047 2.732) 2.759 8.209 ( 2.335 4.099 22.125) 22.622 9.765 ( -0.828 -2.710 -1.583) 3.246 10.180 ( 4.843 -1.172 -3.242) 5.945 10.637 ( -3.188 -0.971 -5.618) 6.532 ======================= Grid point 117 (76/92) ======================= q-point: ( 0.76 -0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -3.682 -0.000 1.513) 3.980 1.737 ( 6.790 0.000 -8.477) 10.862 1.996 ( 0.146 0.000 12.292) 12.292 2.015 ( 3.129 0.000 3.745) 4.880 2.245 ( -0.164 0.000 14.658) 14.659 2.341 ( 0.614 0.000 5.393) 5.428 2.737 ( 7.422 0.000 -1.895) 7.660 2.776 ( -7.669 -0.000 -9.126) 11.921 2.970 ( 5.527 0.000 4.749) 7.287 3.146 ( 4.713 0.000 -0.720) 4.768 3.171 ( 5.284 0.000 -10.356) 11.626 3.308 ( 2.770 0.000 -1.379) 3.094 3.418 ( -0.941 -0.000 -2.606) 2.771 3.420 ( -0.082 -0.000 -6.849) 6.849 3.514 ( 3.552 0.000 -1.639) 3.912 3.760 ( 1.817 0.000 -4.998) 5.318 3.949 ( -9.275 -0.000 3.656) 9.969 3.988 ( -5.274 -0.000 3.275) 6.208 4.541 ( -3.066 -0.000 8.000) 8.568 4.805 ( -0.174 -0.000 -0.498) 0.527 4.939 ( -5.101 -0.000 9.931) 11.165 4.985 ( 1.811 0.000 -6.833) 7.069 5.495 ( 9.143 0.000 12.843) 15.765 5.561 ( -4.070 -0.000 1.713) 4.416 5.839 ( -3.879 -0.000 3.014) 4.912 5.851 ( -5.146 -0.000 1.881) 5.479 5.868 ( -1.708 -0.000 7.907) 8.090 6.180 ( -1.503 -0.000 -6.236) 6.414 6.335 ( 1.341 0.000 -6.424) 6.563 6.477 ( 0.249 -0.000 -18.571) 18.573 7.992 ( -0.646 -0.000 0.299) 0.712 8.012 ( 1.604 0.000 4.987) 5.238 9.129 ( 3.389 0.000 23.923) 24.162 9.692 ( -5.275 -0.000 -0.858) 5.344 10.038 ( -0.787 -0.000 -4.343) 4.414 10.254 ( 1.295 0.000 -13.275) 13.338 ======================= Grid point 119 (77/92) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -0.000 -0.000 -9.808) 9.808 1.541 ( -0.000 -0.000 -12.838) 12.838 2.155 ( 0.000 0.000 1.095) 1.095 2.200 ( 0.000 0.000 7.244) 7.244 2.354 ( -0.000 -0.000 -1.870) 1.870 2.542 ( -0.000 -0.000 -5.762) 5.762 2.576 ( 0.000 0.000 15.771) 15.771 2.838 ( -0.000 -0.000 -21.225) 21.225 2.905 ( 0.000 0.000 4.443) 4.443 3.183 ( -0.000 -0.000 -12.405) 12.405 3.194 ( 0.000 0.000 1.015) 1.015 3.207 ( 0.000 0.000 13.518) 13.518 3.332 ( -0.000 -0.000 -3.176) 3.176 3.429 ( -0.000 -0.000 -5.934) 5.934 3.652 ( 0.000 0.000 8.415) 8.415 3.798 ( -0.000 -0.000 -0.223) 0.223 3.816 ( 0.000 0.000 6.004) 6.004 3.885 ( -0.000 -0.000 -4.334) 4.334 4.709 ( 0.000 0.000 10.729) 10.729 4.822 ( -0.000 -0.000 -9.207) 9.207 4.847 ( 0.000 0.000 1.910) 1.910 4.993 ( 0.000 0.000 2.584) 2.584 5.559 ( 0.000 0.000 2.680) 2.680 5.726 ( -0.000 -0.000 -12.278) 12.278 5.752 ( 0.000 0.000 0.260) 0.260 6.005 ( 0.000 0.000 7.664) 7.664 6.006 ( 0.000 0.000 18.972) 18.972 6.017 ( -0.000 -0.000 -7.290) 7.290 6.191 ( -0.000 -0.000 -7.399) 7.399 6.254 ( -0.000 -0.000 -2.936) 2.936 7.969 ( -0.000 -0.000 -1.489) 1.489 8.072 ( 0.000 0.000 0.004) 0.004 9.623 ( 0.000 0.000 1.616) 1.616 9.632 ( 0.000 0.000 21.583) 21.583 9.909 ( -0.000 -0.000 -5.746) 5.746 10.020 ( -0.000 -0.000 -13.405) 13.405 ======================= Grid point 121 (78/92) ======================= q-point: (-0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -0.000 -17.902 -0.000) 17.902 0.890 ( -0.000 -19.772 -0.000) 19.772 1.514 ( -0.000 -38.113 -0.000) 38.113 1.916 ( 0.000 9.027 0.000) 9.027 2.051 ( 0.000 5.355 0.000) 5.355 2.181 ( -0.000 -8.463 -0.000) 8.463 2.437 ( 0.000 2.357 0.000) 2.357 2.784 ( -0.000 -9.877 -0.000) 9.877 2.905 ( -0.000 -7.694 -0.000) 7.694 3.017 ( -0.000 -10.475 -0.000) 10.475 3.141 ( 0.000 2.208 0.000) 2.208 3.238 ( 0.000 0.282 0.000) 0.282 3.400 ( 0.000 0.127 0.000) 0.127 3.727 ( 0.000 2.381 0.000) 2.381 3.895 ( 0.000 7.299 0.000) 7.299 3.949 ( 0.000 3.235 0.000) 3.235 3.978 ( 0.000 6.232 0.000) 6.232 4.215 ( -0.000 -0.181 -0.000) 0.181 4.338 ( 0.000 0.632 0.000) 0.632 4.408 ( 0.000 3.488 0.000) 3.488 4.878 ( -0.000 -1.012 -0.000) 1.012 5.012 ( -0.000 -2.028 -0.000) 2.028 5.398 ( 0.000 0.052 0.000) 0.052 5.533 ( -0.000 -1.069 -0.000) 1.069 5.587 ( 0.000 3.657 0.000) 3.657 5.918 ( 0.000 11.561 0.000) 11.561 5.918 ( 0.000 7.172 0.000) 7.172 6.395 ( -0.000 -0.485 -0.000) 0.485 6.708 ( -0.000 -2.683 -0.000) 2.683 7.128 ( -0.000 -0.275 -0.000) 0.275 7.726 ( 0.000 0.429 0.000) 0.429 7.881 ( 0.000 0.196 0.000) 0.196 7.923 ( -0.000 -0.747 -0.000) 0.747 9.679 ( -0.000 -6.283 -0.000) 6.283 10.281 ( -0.000 -0.699 -0.000) 0.699 10.639 ( -0.000 -0.646 -0.000) 0.646 ======================= Grid point 122 (79/92) ======================= q-point: (-0.25 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -0.000 -9.184 7.901) 12.115 1.484 ( -0.000 -16.745 11.289) 20.195 1.984 ( -0.000 -0.820 0.228) 0.851 1.993 ( 0.000 4.418 11.072) 11.920 2.165 ( -0.000 7.231 5.275) 8.951 2.324 ( 0.000 -1.608 1.214) 2.015 2.612 ( 0.000 2.183 5.903) 6.294 2.806 ( 0.000 -7.485 -3.810) 8.399 2.982 ( -0.000 -4.249 -4.320) 6.059 3.076 ( -0.000 -8.762 2.260) 9.049 3.350 ( 0.000 7.893 -0.560) 7.913 3.399 ( -0.000 -8.050 2.610) 8.463 3.439 ( -0.000 -1.953 1.169) 2.276 3.589 ( 0.000 5.624 3.901) 6.844 3.611 ( -0.000 2.552 -11.954) 12.224 3.668 ( 0.000 -1.942 -5.933) 6.243 3.869 ( -0.000 4.175 3.286) 5.313 4.096 ( 0.000 3.094 -8.323) 8.879 4.393 ( -0.000 2.043 3.339) 3.914 4.627 ( -0.000 -0.104 12.252) 12.253 4.850 ( -0.000 2.982 -0.520) 3.027 5.071 ( -0.000 -6.027 0.795) 6.079 5.337 ( 0.000 -3.346 -0.883) 3.460 5.669 ( -0.000 5.758 5.189) 7.751 5.680 ( 0.000 -1.017 5.346) 5.442 5.727 ( 0.000 6.570 2.834) 7.155 5.806 ( 0.000 5.423 0.133) 5.425 6.285 ( 0.000 0.067 -5.178) 5.179 6.421 ( 0.000 -6.834 -7.578) 10.204 6.818 ( -0.000 -0.254 -14.702) 14.705 7.902 ( -0.000 -0.920 6.442) 6.508 7.961 ( -0.000 0.205 2.430) 2.439 8.755 ( 0.000 8.623 25.179) 26.614 9.697 ( -0.000 -0.491 -2.887) 2.929 10.118 ( -0.000 -3.332 -6.503) 7.308 10.453 ( -0.000 -1.686 -9.032) 9.188 ======================= Grid point 135 (80/92) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 7.619 0.000 0.000) 7.619 1.489 ( 0.845 0.000 0.000) 0.845 1.653 ( -12.208 -0.000 -0.000) 12.208 1.868 ( -3.105 -0.000 -0.000) 3.105 1.989 ( -3.023 -0.000 -0.000) 3.023 2.233 ( 14.399 0.000 0.000) 14.399 2.530 ( -7.764 -0.000 -0.000) 7.764 2.625 ( 17.659 0.000 0.000) 17.659 2.979 ( 2.023 0.000 0.000) 2.023 3.135 ( 13.997 0.000 0.000) 13.997 3.290 ( 5.004 0.000 0.000) 5.004 3.409 ( -3.076 -0.000 -0.000) 3.076 3.468 ( 4.460 0.000 0.000) 4.460 3.520 ( -3.170 -0.000 -0.000) 3.170 3.721 ( 3.978 0.000 0.000) 3.978 3.846 ( -8.058 -0.000 -0.000) 8.058 4.155 ( -0.713 -0.000 -0.000) 0.713 4.178 ( -12.182 -0.000 -0.000) 12.182 4.378 ( 4.882 0.000 0.000) 4.882 4.479 ( -1.425 -0.000 -0.000) 1.425 4.574 ( -2.394 -0.000 -0.000) 2.394 4.991 ( 2.484 0.000 0.000) 2.484 5.135 ( -6.259 -0.000 -0.000) 6.259 5.639 ( 0.744 0.000 0.000) 0.744 5.784 ( -6.829 -0.000 -0.000) 6.829 5.921 ( -3.921 -0.000 -0.000) 3.921 6.008 ( 2.306 0.000 0.000) 2.306 6.247 ( 5.633 0.000 0.000) 5.633 6.843 ( -4.130 -0.000 -0.000) 4.130 7.133 ( 0.564 0.000 0.000) 0.564 7.547 ( 1.712 0.000 0.000) 1.712 7.843 ( 0.283 0.000 0.000) 0.283 7.957 ( 0.044 0.000 0.000) 0.044 9.774 ( 1.426 0.000 0.000) 1.426 9.951 ( 3.737 0.000 0.000) 3.737 10.835 ( -1.130 -0.000 -0.000) 1.130 ======================= Grid point 141 (81/92) ======================= q-point: (-0.29 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 21.831 0.000 6.842) 22.878 1.391 ( -7.738 -0.000 3.230) 8.385 1.570 ( -4.480 -0.000 9.764) 10.743 1.887 ( -4.289 -0.000 7.343) 8.503 1.958 ( -1.686 -0.000 2.643) 3.135 2.330 ( -2.952 -0.000 -3.438) 4.531 2.604 ( 10.345 0.000 3.739) 11.000 2.834 ( 10.259 0.000 -6.188) 11.981 3.057 ( 2.698 0.000 -0.474) 2.740 3.233 ( -1.127 -0.000 -8.824) 8.895 3.343 ( 5.270 0.000 -3.827) 6.513 3.431 ( 5.617 0.000 0.395) 5.631 3.514 ( -0.945 -0.000 2.937) 3.085 3.515 ( -0.002 0.000 2.395) 2.395 3.688 ( -0.745 -0.000 -8.819) 8.850 3.769 ( -4.074 -0.000 5.492) 6.838 3.853 ( -14.620 -0.000 2.383) 14.813 4.232 ( -0.198 -0.000 -11.218) 11.220 4.261 ( 0.716 0.000 9.035) 9.064 4.502 ( -3.305 -0.000 7.080) 7.814 4.709 ( 0.417 0.000 8.189) 8.199 5.095 ( 2.341 0.000 1.823) 2.967 5.116 ( 7.502 0.000 -2.942) 8.058 5.614 ( -3.439 -0.000 -0.153) 3.443 5.691 ( -3.125 -0.000 2.107) 3.769 5.803 ( -8.392 -0.000 2.910) 8.882 5.989 ( -2.858 -0.000 -1.845) 3.402 6.323 ( 3.439 0.000 -2.147) 4.054 6.687 ( -2.803 -0.000 -7.342) 7.859 7.062 ( 0.122 -0.000 -7.804) 7.805 7.668 ( 4.022 0.000 5.327) 6.675 7.890 ( 0.698 0.000 3.109) 3.186 8.139 ( 1.334 0.000 16.564) 16.617 9.801 ( -0.280 -0.000 -0.044) 0.283 10.070 ( 5.673 0.000 0.085) 5.674 10.719 ( -3.120 -0.000 -6.263) 6.997 ======================= Grid point 146 (82/92) ======================= q-point: (-0.30 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -9.102 -10.069 -0.000) 13.573 1.140 ( 4.304 -16.447 -0.000) 17.001 1.798 ( -1.716 4.967 0.000) 5.255 1.826 ( 21.907 2.779 0.000) 22.083 1.950 ( -0.281 4.600 0.000) 4.608 2.177 ( -1.848 -13.536 -0.000) 13.661 2.544 ( -0.151 -10.599 -0.000) 10.600 3.010 ( 0.761 -3.661 -0.000) 3.740 3.150 ( -8.561 -17.628 -0.000) 19.597 3.224 ( 1.207 -9.928 -0.000) 10.001 3.283 ( -4.550 0.206 -0.000) 4.554 3.343 ( -16.208 6.364 -0.000) 17.413 3.400 ( -0.091 0.529 0.000) 0.537 3.482 ( 6.828 8.086 0.000) 10.583 3.691 ( 4.852 8.568 0.000) 9.847 3.789 ( 3.644 2.725 0.000) 4.550 3.861 ( 3.023 0.842 0.000) 3.138 4.197 ( 1.439 0.790 0.000) 1.642 4.368 ( -3.055 0.181 -0.000) 3.061 4.374 ( -4.932 6.446 0.000) 8.117 4.759 ( 10.171 -0.493 0.000) 10.183 5.115 ( 1.189 -5.580 -0.000) 5.706 5.349 ( 9.682 4.018 0.000) 10.483 5.539 ( -10.748 -0.093 -0.000) 10.748 5.607 ( -3.572 4.864 0.000) 6.035 5.664 ( 1.586 3.024 0.000) 3.415 5.941 ( -7.509 5.243 0.000) 9.159 6.377 ( 2.350 -2.437 -0.000) 3.385 6.754 ( -0.803 0.363 -0.000) 0.881 7.140 ( -0.465 0.020 -0.000) 0.465 7.688 ( 2.804 0.278 0.000) 2.818 7.871 ( 0.626 0.115 0.000) 0.637 7.940 ( -0.429 -0.452 -0.000) 0.623 9.783 ( 0.033 -3.717 -0.000) 3.717 10.216 ( 6.305 -0.359 0.000) 6.315 10.695 ( -3.634 -0.654 -0.000) 3.693 ======================= Grid point 147 (83/92) ======================= q-point: ( 0.70 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 2.008 0.000 10.461) 10.652 1.727 ( -2.846 -0.000 13.447) 13.745 1.803 ( 18.838 0.000 1.699) 18.915 1.979 ( -2.795 -0.000 10.808) 11.163 1.997 ( -0.541 -0.000 -0.653) 0.848 2.247 ( 0.820 0.000 2.195) 2.343 2.786 ( -5.088 -0.000 2.811) 5.813 2.824 ( 3.777 0.000 -6.014) 7.101 3.058 ( 3.325 0.000 -7.842) 8.518 3.123 ( 2.404 0.000 1.890) 3.058 3.319 ( -2.047 -0.000 -0.769) 2.187 3.331 ( -1.252 -0.000 -5.614) 5.752 3.460 ( 0.913 0.000 -1.322) 1.606 3.590 ( 1.133 0.000 -9.212) 9.281 3.597 ( 6.389 0.000 -4.508) 7.819 3.716 ( -8.853 -0.000 7.568) 11.647 3.861 ( -2.440 -0.000 8.470) 8.814 4.029 ( 0.645 0.000 -9.291) 9.314 4.406 ( -2.530 -0.000 5.469) 6.026 4.666 ( -3.218 -0.000 15.252) 15.588 4.805 ( 0.533 0.000 0.452) 0.699 5.118 ( 2.238 0.000 -5.913) 6.322 5.303 ( 8.994 0.000 5.735) 10.667 5.541 ( -3.071 -0.000 0.098) 3.072 5.719 ( -2.285 -0.000 6.378) 6.775 5.748 ( -4.547 -0.000 5.252) 6.947 5.851 ( -6.176 -0.000 -0.973) 6.252 6.290 ( -0.118 -0.000 -4.590) 4.592 6.484 ( -0.268 -0.000 -7.977) 7.981 6.825 ( -0.359 -0.000 -14.771) 14.775 7.882 ( 2.676 0.000 7.228) 7.707 7.961 ( -0.163 -0.000 2.551) 2.556 8.634 ( 3.419 0.000 24.285) 24.525 9.733 ( -2.824 -0.000 -2.861) 4.020 10.122 ( 2.291 0.000 -3.889) 4.513 10.491 ( -1.810 -0.000 -9.810) 9.975 ======================= Grid point 152 (84/92) ======================= q-point: (-0.31 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -0.000 -12.641 14.047) 18.897 1.285 ( -0.000 -11.208 8.511) 14.073 1.830 ( 0.000 5.077 5.042) 7.156 1.972 ( 0.000 3.887 1.583) 4.196 2.108 ( -0.000 -14.114 0.153) 14.115 2.282 ( 0.000 -0.268 2.342) 2.357 2.492 ( 0.000 -1.627 5.037) 5.293 2.919 ( -0.000 -7.234 -6.641) 9.820 3.039 ( -0.000 -12.167 1.246) 12.231 3.068 ( -0.000 -2.162 -3.944) 4.497 3.319 ( -0.000 -10.784 4.810) 11.808 3.324 ( 0.000 1.020 6.255) 6.337 3.394 ( 0.000 0.964 -0.644) 1.159 3.569 ( 0.000 11.537 -1.080) 11.587 3.765 ( 0.000 8.686 2.268) 8.978 3.790 ( -0.000 0.937 -5.386) 5.467 3.825 ( 0.000 3.220 -5.223) 6.136 4.247 ( 0.000 3.445 -5.665) 6.630 4.350 ( 0.000 1.964 1.275) 2.342 4.357 ( 0.000 1.715 12.006) 12.128 4.874 ( 0.000 1.122 -1.527) 1.895 5.088 ( -0.000 -10.161 -2.314) 10.421 5.382 ( -0.000 0.076 -1.938) 1.940 5.558 ( 0.000 3.203 4.406) 5.447 5.576 ( 0.000 1.211 4.338) 4.504 5.713 ( 0.000 9.107 -0.323) 9.112 5.806 ( 0.000 4.734 -0.049) 4.734 6.369 ( -0.000 -0.060 -2.934) 2.935 6.604 ( -0.000 -5.181 -10.158) 11.403 7.051 ( -0.000 -0.219 -7.923) 7.926 7.777 ( 0.000 -0.025 5.150) 5.150 7.906 ( 0.000 0.054 2.464) 2.465 8.237 ( 0.000 5.311 24.127) 24.704 9.755 ( -0.000 -3.212 -2.452) 4.041 10.239 ( -0.000 -1.579 -4.850) 5.100 10.598 ( -0.000 -0.728 -5.000) 5.052 ======================= Grid point 153 (85/92) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -0.000 -0.000 -1.592) 1.592 1.802 ( -0.000 -0.000 -12.656) 12.656 2.000 ( 0.000 0.000 12.508) 12.508 2.086 ( 0.000 0.000 4.954) 4.954 2.246 ( 0.000 0.000 16.118) 16.118 2.363 ( 0.000 0.000 0.679) 0.679 2.639 ( -0.000 -0.000 -1.742) 1.742 2.841 ( 0.000 0.000 1.115) 1.115 3.027 ( 0.000 0.000 2.449) 2.449 3.199 ( -0.000 -0.000 -0.899) 0.899 3.227 ( -0.000 -0.000 -15.922) 15.922 3.296 ( 0.000 0.000 5.802) 5.802 3.390 ( -0.000 -0.000 -7.268) 7.268 3.515 ( -0.000 -0.000 -2.460) 2.460 3.594 ( -0.000 -0.000 -2.590) 2.590 3.684 ( 0.000 0.000 7.025) 7.025 3.865 ( -0.000 -0.000 -6.844) 6.844 3.926 ( 0.000 0.000 0.791) 0.791 4.502 ( 0.000 0.000 8.852) 8.852 4.818 ( 0.000 0.000 0.796) 0.796 4.885 ( 0.000 0.000 8.834) 8.834 4.998 ( -0.000 -0.000 -7.835) 7.835 5.515 ( 0.000 0.000 1.385) 1.385 5.639 ( 0.000 0.000 14.919) 14.919 5.750 ( -0.000 -0.000 -0.059) 0.059 5.794 ( 0.000 0.000 2.945) 2.945 5.846 ( 0.000 0.000 7.732) 7.732 6.162 ( -0.000 -0.000 -6.694) 6.694 6.352 ( -0.000 -0.000 -5.788) 5.788 6.479 ( -0.000 -0.000 -17.785) 17.785 7.983 ( 0.000 0.000 0.181) 0.181 8.029 ( 0.000 0.000 4.204) 4.204 9.170 ( 0.000 0.000 23.670) 23.670 9.631 ( -0.000 -0.000 -2.193) 2.193 10.028 ( -0.000 -0.000 -5.958) 5.958 10.270 ( -0.000 -0.000 -11.070) 11.070 ======================= Grid point 171 (86/92) ======================= q-point: (-0.36 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 24.858 0.000 0.000) 24.858 1.410 ( -7.216 -0.000 -0.000) 7.216 1.413 ( -8.545 -0.000 -0.000) 8.545 1.807 ( -2.943 -0.000 -0.000) 2.943 1.934 ( -2.177 -0.000 -0.000) 2.177 2.363 ( -4.424 -0.000 -0.000) 4.424 2.567 ( 13.272 0.000 0.000) 13.272 2.948 ( 11.777 0.000 0.000) 11.777 3.011 ( 1.480 0.000 0.000) 1.480 3.386 ( 0.197 0.000 0.000) 0.197 3.403 ( 4.742 0.000 0.000) 4.742 3.405 ( -6.612 -0.000 -0.000) 6.612 3.417 ( 10.909 0.000 0.000) 10.909 3.481 ( -2.596 -0.000 -0.000) 2.596 3.724 ( -2.939 -0.000 -0.000) 2.939 3.799 ( 3.277 0.000 0.000) 3.277 3.807 ( -21.558 -0.000 -0.000) 21.558 4.157 ( 0.898 0.000 0.000) 0.898 4.432 ( -2.903 -0.000 -0.000) 2.903 4.435 ( -7.884 -0.000 -0.000) 7.884 4.543 ( 9.994 0.000 0.000) 9.994 5.076 ( 1.903 0.000 0.000) 1.903 5.147 ( 8.556 0.000 0.000) 8.556 5.619 ( -3.185 -0.000 -0.000) 3.185 5.672 ( -2.950 -0.000 -0.000) 2.950 5.769 ( -9.951 -0.000 -0.000) 9.951 6.011 ( -2.831 -0.000 -0.000) 2.831 6.346 ( 3.730 0.000 0.000) 3.730 6.773 ( -2.217 -0.000 -0.000) 2.217 7.142 ( 0.202 0.000 0.000) 0.202 7.611 ( 3.841 0.000 0.000) 3.841 7.855 ( 0.727 0.000 0.000) 0.727 7.953 ( -0.377 -0.000 -0.000) 0.377 9.803 ( 1.170 0.000 0.000) 1.170 10.068 ( 7.030 0.000 0.000) 7.030 10.783 ( -3.549 -0.000 -0.000) 3.549 ======================= Grid point 178 (87/92) ======================= q-point: (-0.37 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.177 0.000 8.283) 8.285 1.463 ( -5.015 -0.000 11.778) 12.802 1.763 ( 23.537 0.000 1.037) 23.560 1.811 ( -2.698 -0.000 5.714) 6.319 1.951 ( 3.257 0.000 3.982) 5.145 2.267 ( -2.159 -0.000 -2.171) 3.061 2.764 ( -0.748 -0.000 -0.852) 1.134 2.958 ( 2.531 0.000 -6.536) 7.009 3.109 ( 2.799 0.000 -0.508) 2.844 3.190 ( 0.206 -0.000 -5.221) 5.225 3.337 ( -4.640 -0.000 -1.107) 4.770 3.406 ( -11.508 -0.000 -1.098) 11.560 3.454 ( -0.753 -0.000 2.321) 2.440 3.534 ( -5.044 -0.000 8.012) 9.468 3.620 ( 5.156 0.000 4.947) 7.146 3.738 ( 2.154 0.000 -0.221) 2.166 3.774 ( 1.341 0.000 -7.204) 7.328 4.213 ( -1.206 -0.000 -7.488) 7.584 4.283 ( 1.597 0.000 7.299) 7.472 4.422 ( -4.147 -0.000 6.583) 7.780 4.784 ( 5.544 0.000 1.451) 5.730 5.223 ( 2.320 0.000 -4.335) 4.917 5.231 ( 9.197 0.000 2.007) 9.413 5.545 ( -3.795 -0.000 0.142) 3.798 5.611 ( -4.955 -0.000 4.516) 6.704 5.657 ( -2.798 -0.000 2.508) 3.757 5.875 ( -7.386 -0.000 -1.187) 7.481 6.366 ( 0.739 0.000 -2.718) 2.816 6.653 ( -0.513 -0.000 -8.114) 8.130 7.059 ( -0.377 -0.000 -7.900) 7.909 7.745 ( 2.900 0.000 5.483) 6.202 7.902 ( 0.382 0.000 2.771) 2.797 8.172 ( 1.510 0.000 19.518) 19.577 9.792 ( -0.483 -0.000 -2.503) 2.550 10.190 ( 5.215 0.000 -2.590) 5.823 10.647 ( -3.354 -0.000 -5.304) 6.275 ======================= Grid point 183 (88/92) ======================= q-point: (-0.38 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -0.000 -11.909 -0.000) 11.909 1.188 ( -0.000 -12.087 -0.000) 12.087 1.780 ( 0.000 5.368 0.000) 5.368 1.947 ( 0.000 5.401 0.000) 5.401 2.114 ( -0.000 -22.657 -0.000) 22.657 2.254 ( -0.000 -0.115 -0.000) 0.115 2.439 ( -0.000 -5.632 -0.000) 5.632 3.019 ( -0.000 -4.438 -0.000) 4.438 3.021 ( -0.000 -15.153 -0.000) 15.153 3.124 ( -0.000 -1.285 -0.000) 1.285 3.233 ( 0.000 0.272 0.000) 0.272 3.246 ( -0.000 -12.307 -0.000) 12.307 3.399 ( 0.000 0.029 0.000) 0.029 3.590 ( 0.000 14.622 0.000) 14.622 3.724 ( 0.000 11.085 0.000) 11.085 3.855 ( 0.000 4.123 0.000) 4.123 3.895 ( 0.000 2.360 0.000) 2.360 4.218 ( -0.000 -0.126 -0.000) 0.126 4.315 ( 0.000 5.928 0.000) 5.928 4.328 ( 0.000 0.424 0.000) 0.424 4.894 ( -0.000 -0.669 -0.000) 0.669 5.124 ( -0.000 -9.568 -0.000) 9.568 5.397 ( 0.000 0.037 0.000) 0.037 5.514 ( 0.000 4.845 0.000) 4.845 5.527 ( 0.000 2.524 0.000) 2.524 5.719 ( 0.000 8.054 0.000) 8.054 5.807 ( 0.000 4.462 0.000) 4.462 6.400 ( -0.000 -0.127 -0.000) 0.127 6.748 ( -0.000 -1.540 -0.000) 1.540 7.133 ( -0.000 -0.210 -0.000) 0.210 7.719 ( 0.000 0.287 0.000) 0.287 7.878 ( 0.000 0.139 0.000) 0.139 7.935 ( -0.000 -0.510 -0.000) 0.510 9.782 ( -0.000 -4.364 -0.000) 4.364 10.292 ( -0.000 -0.480 -0.000) 0.480 10.650 ( -0.000 -0.437 -0.000) 0.437 ======================= Grid point 184 (89/92) ======================= q-point: ( 0.62 -0.38 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.000 0.000 6.455) 6.455 1.691 ( 0.000 0.000 17.511) 17.511 1.952 ( 0.000 0.000 11.781) 11.781 1.968 ( 0.000 0.000 4.026) 4.026 2.059 ( -0.000 -0.000 -10.312) 10.312 2.330 ( 0.000 0.000 2.501) 2.501 2.601 ( 0.000 0.000 3.720) 3.720 2.871 ( -0.000 -0.000 -3.823) 3.823 3.099 ( -0.000 -0.000 -7.068) 7.068 3.190 ( 0.000 0.000 3.175) 3.175 3.216 ( -0.000 -0.000 -0.596) 0.596 3.417 ( -0.000 -0.000 -1.743) 1.743 3.474 ( -0.000 -0.000 -1.246) 1.246 3.529 ( 0.000 0.000 8.277) 8.277 3.612 ( -0.000 -0.000 -8.903) 8.903 3.687 ( -0.000 -0.000 -5.335) 5.335 3.840 ( 0.000 0.000 7.361) 7.361 4.046 ( -0.000 -0.000 -9.488) 9.488 4.374 ( 0.000 0.000 3.726) 3.726 4.630 ( 0.000 0.000 15.035) 15.035 4.819 ( -0.000 -0.000 -1.082) 1.082 5.135 ( -0.000 -0.000 -5.673) 5.673 5.433 ( 0.000 0.000 5.731) 5.731 5.507 ( -0.000 -0.000 -0.203) 0.203 5.691 ( 0.000 0.000 6.296) 6.296 5.700 ( 0.000 0.000 6.049) 6.049 5.754 ( -0.000 -0.000 -0.312) 0.312 6.284 ( -0.000 -0.000 -5.233) 5.233 6.485 ( -0.000 -0.000 -7.357) 7.357 6.820 ( -0.000 -0.000 -14.668) 14.668 7.911 ( 0.000 0.000 6.853) 6.853 7.958 ( 0.000 0.000 2.196) 2.196 8.674 ( 0.000 0.000 24.816) 24.816 9.701 ( -0.000 -0.000 -4.298) 4.298 10.149 ( -0.000 -0.000 -5.819) 5.819 10.469 ( -0.000 -0.000 -8.406) 8.406 ======================= Grid point 209 (90/92) ======================= q-point: (-0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -7.590 -0.000 -0.000) 7.590 1.314 ( -1.579 -0.000 -0.000) 1.579 1.752 ( -2.064 -0.000 -0.000) 2.064 1.759 ( 29.610 0.000 0.000) 29.610 1.899 ( -1.107 -0.000 -0.000) 1.107 2.289 ( -2.296 -0.000 -0.000) 2.296 2.786 ( 2.648 0.000 0.000) 2.648 3.044 ( 1.432 0.000 0.000) 1.432 3.118 ( 5.360 0.000 0.000) 5.360 3.281 ( -4.625 -0.000 -0.000) 4.625 3.338 ( -13.444 -0.000 -0.000) 13.444 3.366 ( -7.015 -0.000 -0.000) 7.015 3.395 ( 0.385 0.000 0.000) 0.385 3.477 ( -3.293 -0.000 -0.000) 3.293 3.544 ( 1.619 0.000 0.000) 1.619 3.761 ( 5.029 0.000 0.000) 5.029 3.853 ( 1.767 0.000 0.000) 1.767 4.189 ( 1.987 0.000 0.000) 1.987 4.296 ( -4.843 -0.000 -0.000) 4.843 4.366 ( -3.124 -0.000 -0.000) 3.124 4.764 ( 10.272 0.000 0.000) 10.272 5.211 ( 9.559 0.000 0.000) 9.559 5.275 ( 3.559 0.000 0.000) 3.559 5.540 ( -10.804 -0.000 -0.000) 10.804 5.550 ( -3.211 -0.000 -0.000) 3.211 5.643 ( 0.305 0.000 0.000) 0.305 5.889 ( -8.000 -0.000 -0.000) 8.000 6.395 ( 0.953 0.000 0.000) 0.953 6.755 ( 0.258 0.000 0.000) 0.258 7.140 ( -0.348 -0.000 -0.000) 0.348 7.685 ( 2.794 0.000 0.000) 2.794 7.870 ( 0.609 0.000 0.000) 0.609 7.944 ( -0.382 -0.000 -0.000) 0.382 9.820 ( 0.479 0.000 0.000) 0.479 10.218 ( 6.486 0.000 0.000) 6.486 10.702 ( -3.777 -0.000 -0.000) 3.777 ======================= Grid point 216 (91/92) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 0.000 15.727) 15.727 1.395 ( 0.000 0.000 7.907) 7.907 1.782 ( 0.000 0.000 5.227) 5.227 1.900 ( 0.000 0.000 1.763) 1.763 2.234 ( -0.000 -0.000 -4.825) 4.825 2.273 ( 0.000 0.000 2.583) 2.583 2.556 ( -0.000 -0.000 -0.776) 0.776 2.979 ( -0.000 -0.000 -6.078) 6.078 3.184 ( -0.000 -0.000 -2.271) 2.271 3.221 ( 0.000 0.000 0.071) 0.071 3.235 ( -0.000 -0.000 -5.114) 5.114 3.350 ( 0.000 0.000 8.546) 8.546 3.406 ( 0.000 0.000 1.136) 1.136 3.453 ( 0.000 0.000 2.986) 2.986 3.664 ( 0.000 0.000 8.587) 8.587 3.784 ( -0.000 -0.000 -3.786) 3.786 3.792 ( -0.000 -0.000 -7.236) 7.236 4.200 ( -0.000 -0.000 -4.859) 4.859 4.332 ( 0.000 0.000 0.900) 0.900 4.343 ( 0.000 0.000 11.412) 11.412 4.862 ( -0.000 -0.000 -2.826) 2.826 5.239 ( -0.000 -0.000 -4.765) 4.765 5.369 ( 0.000 0.000 1.408) 1.408 5.473 ( 0.000 0.000 4.193) 4.193 5.565 ( 0.000 0.000 5.397) 5.397 5.642 ( -0.000 -0.000 -0.479) 0.479 5.761 ( -0.000 -0.000 -0.323) 0.323 6.369 ( -0.000 -0.000 -2.989) 2.989 6.651 ( -0.000 -0.000 -8.496) 8.496 7.053 ( -0.000 -0.000 -7.914) 7.914 7.777 ( 0.000 0.000 5.528) 5.528 7.906 ( 0.000 0.000 2.501) 2.501 8.190 ( 0.000 0.000 21.037) 21.037 9.786 ( -0.000 -0.000 -3.481) 3.481 10.253 ( -0.000 -0.000 -4.006) 4.006 10.605 ( -0.000 -0.000 -4.711) 4.711 ======================= Grid point 248 (92/92) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.000 0.000 -0.000) 0.000 1.306 ( -0.000 0.000 0.000) 0.000 1.729 ( -0.000 0.000 -0.000) 0.000 1.888 ( 0.000 0.000 -0.000) 0.000 2.243 ( -0.000 0.000 0.000) 0.000 2.263 ( -0.000 0.000 0.000) 0.000 2.597 ( -0.000 -0.000 0.000) 0.000 3.061 ( 0.000 0.000 -0.000) 0.000 3.217 ( -0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 -0.000) 0.000 3.232 ( -0.000 0.000 0.000) 0.000 3.300 ( -0.000 -0.000 0.000) 0.000 3.393 ( -0.000 0.000 -0.000) 0.000 3.399 ( 0.000 0.000 -0.000) 0.000 3.558 ( -0.000 -0.000 -0.000) 0.000 3.825 ( -0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 -0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.245 ( -0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 -0.000) 0.000 4.900 ( 0.000 0.000 -0.000) 0.000 5.314 ( -0.000 -0.000 0.000) 0.000 5.357 ( -0.000 0.000 -0.000) 0.000 5.397 ( -0.000 0.000 0.000) 0.000 5.503 ( -0.000 0.000 -0.000) 0.000 5.658 ( -0.000 0.000 0.000) 0.000 5.765 ( -0.000 0.000 0.000) 0.000 6.401 ( -0.000 0.000 0.000) 0.000 6.763 ( -0.000 0.000 -0.000) 0.000 7.135 ( 0.000 0.000 -0.000) 0.000 7.716 ( 0.000 0.000 0.000) 0.000 7.877 ( -0.000 0.000 -0.000) 0.000 7.940 ( -0.000 0.000 -0.000) 0.000 9.824 ( -0.000 0.000 0.000) 0.000 10.297 ( -0.000 0.000 0.000) 0.000 10.654 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/16128 10.0 381.894 417.776 364.718 0.000 0.000 0.000 3/16128 20.0 37.550 57.009 50.737 0.000 0.000 0.000 3/16128 30.0 14.554 21.084 20.023 0.000 0.000 0.000 3/16128 40.0 8.664 11.813 11.892 0.000 0.000 0.000 3/16128 50.0 6.177 8.008 8.500 0.000 0.000 0.000 3/16128 60.0 4.825 6.016 6.709 0.000 0.000 0.000 3/16128 70.0 3.977 4.813 5.624 0.000 0.000 0.000 3/16128 80.0 3.394 4.015 4.900 0.000 0.000 0.000 3/16128 90.0 2.968 3.450 4.381 0.000 0.000 0.000 3/16128 100.0 2.641 3.029 3.987 0.000 0.000 0.000 3/16128 110.0 2.383 2.703 3.675 0.000 0.000 0.000 3/16128 120.0 2.172 2.442 3.417 0.000 0.000 0.000 3/16128 130.0 1.998 2.230 3.199 0.000 0.000 0.000 3/16128 140.0 1.850 2.053 3.011 0.000 0.000 0.000 3/16128 150.0 1.723 1.903 2.846 0.000 0.000 0.000 3/16128 160.0 1.613 1.774 2.698 0.000 0.000 0.000 3/16128 170.0 1.516 1.662 2.566 0.000 0.000 0.000 3/16128 180.0 1.431 1.564 2.446 0.000 0.000 0.000 3/16128 190.0 1.355 1.477 2.337 0.000 0.000 0.000 3/16128 200.0 1.287 1.399 2.237 0.000 0.000 0.000 3/16128 210.0 1.225 1.329 2.146 0.000 0.000 0.000 3/16128 220.0 1.169 1.266 2.061 0.000 0.000 0.000 3/16128 230.0 1.118 1.209 1.982 0.000 0.000 0.000 3/16128 240.0 1.071 1.157 1.909 0.000 0.000 0.000 3/16128 250.0 1.028 1.109 1.841 0.000 0.000 0.000 3/16128 260.0 0.989 1.065 1.778 0.000 0.000 0.000 3/16128 270.0 0.952 1.025 1.718 0.000 0.000 0.000 3/16128 280.0 0.918 0.987 1.663 0.000 0.000 0.000 3/16128 290.0 0.886 0.953 1.611 0.000 0.000 0.000 3/16128 300.0 0.857 0.920 1.561 0.000 0.000 0.000 3/16128 310.0 0.829 0.890 1.515 0.000 0.000 0.000 3/16128 320.0 0.803 0.862 1.471 0.000 0.000 0.000 3/16128 330.0 0.779 0.835 1.430 0.000 0.000 0.000 3/16128 340.0 0.756 0.810 1.391 0.000 0.000 0.000 3/16128 350.0 0.734 0.787 1.353 0.000 0.000 0.000 3/16128 360.0 0.714 0.764 1.318 0.000 0.000 0.000 3/16128 370.0 0.695 0.744 1.285 0.000 0.000 0.000 3/16128 380.0 0.676 0.724 1.253 0.000 0.000 0.000 3/16128 390.0 0.659 0.705 1.222 0.000 0.000 0.000 3/16128 400.0 0.643 0.687 1.193 0.000 0.000 0.000 3/16128 410.0 0.627 0.670 1.166 0.000 0.000 0.000 3/16128 420.0 0.612 0.654 1.139 0.000 0.000 0.000 3/16128 430.0 0.598 0.639 1.114 0.000 0.000 0.000 3/16128 440.0 0.584 0.624 1.090 0.000 0.000 0.000 3/16128 450.0 0.571 0.610 1.067 0.000 0.000 0.000 3/16128 460.0 0.559 0.597 1.044 0.000 0.000 0.000 3/16128 470.0 0.547 0.584 1.023 0.000 0.000 0.000 3/16128 480.0 0.536 0.572 1.002 0.000 0.000 0.000 3/16128 490.0 0.525 0.560 0.983 0.000 0.000 0.000 3/16128 500.0 0.514 0.549 0.964 0.000 0.000 0.000 3/16128 510.0 0.504 0.538 0.945 0.000 0.000 0.000 3/16128 520.0 0.494 0.527 0.928 0.000 0.000 0.000 3/16128 530.0 0.485 0.517 0.911 0.000 0.000 0.000 3/16128 540.0 0.476 0.508 0.894 0.000 0.000 0.000 3/16128 550.0 0.467 0.498 0.879 0.000 0.000 0.000 3/16128 560.0 0.459 0.489 0.863 0.000 0.000 0.000 3/16128 570.0 0.451 0.481 0.849 0.000 0.000 0.000 3/16128 580.0 0.443 0.473 0.834 0.000 0.000 0.000 3/16128 590.0 0.436 0.464 0.821 0.000 0.000 0.000 3/16128 600.0 0.428 0.457 0.807 0.000 0.000 0.000 3/16128 610.0 0.421 0.449 0.794 0.000 0.000 0.000 3/16128 620.0 0.415 0.442 0.782 0.000 0.000 0.000 3/16128 630.0 0.408 0.435 0.770 0.000 0.000 0.000 3/16128 640.0 0.402 0.428 0.758 0.000 0.000 0.000 3/16128 650.0 0.396 0.421 0.747 0.000 0.000 0.000 3/16128 660.0 0.390 0.415 0.735 0.000 0.000 0.000 3/16128 670.0 0.384 0.409 0.725 0.000 0.000 0.000 3/16128 680.0 0.378 0.403 0.714 0.000 0.000 0.000 3/16128 690.0 0.373 0.397 0.704 0.000 0.000 0.000 3/16128 700.0 0.367 0.391 0.694 0.000 0.000 0.000 3/16128 710.0 0.362 0.386 0.685 0.000 0.000 0.000 3/16128 720.0 0.357 0.380 0.675 0.000 0.000 0.000 3/16128 730.0 0.352 0.375 0.666 0.000 0.000 0.000 3/16128 740.0 0.347 0.370 0.657 0.000 0.000 0.000 3/16128 750.0 0.343 0.365 0.649 0.000 0.000 0.000 3/16128 760.0 0.338 0.360 0.640 0.000 0.000 0.000 3/16128 770.0 0.334 0.356 0.632 0.000 0.000 0.000 3/16128 780.0 0.330 0.351 0.624 0.000 0.000 0.000 3/16128 790.0 0.325 0.347 0.616 0.000 0.000 0.000 3/16128 800.0 0.321 0.342 0.609 0.000 0.000 0.000 3/16128 810.0 0.317 0.338 0.601 0.000 0.000 0.000 3/16128 820.0 0.314 0.334 0.594 0.000 0.000 0.000 3/16128 830.0 0.310 0.330 0.587 0.000 0.000 0.000 3/16128 840.0 0.306 0.326 0.580 0.000 0.000 0.000 3/16128 850.0 0.303 0.322 0.573 0.000 0.000 0.000 3/16128 860.0 0.299 0.318 0.567 0.000 0.000 0.000 3/16128 870.0 0.296 0.315 0.560 0.000 0.000 0.000 3/16128 880.0 0.292 0.311 0.554 0.000 0.000 0.000 3/16128 890.0 0.289 0.307 0.548 0.000 0.000 0.000 3/16128 900.0 0.286 0.304 0.542 0.000 0.000 0.000 3/16128 910.0 0.283 0.301 0.536 0.000 0.000 0.000 3/16128 920.0 0.280 0.297 0.530 0.000 0.000 0.000 3/16128 930.0 0.277 0.294 0.525 0.000 0.000 0.000 3/16128 940.0 0.274 0.291 0.519 0.000 0.000 0.000 3/16128 950.0 0.271 0.288 0.514 0.000 0.000 0.000 3/16128 960.0 0.268 0.285 0.508 0.000 0.000 0.000 3/16128 970.0 0.265 0.282 0.503 0.000 0.000 0.000 3/16128 980.0 0.262 0.279 0.498 0.000 0.000 0.000 3/16128 990.0 0.260 0.276 0.493 0.000 0.000 0.000 3/16128 1000.0 0.257 0.274 0.488 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m14112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:57:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|