# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/0795496f-e00c-45f3-ad95-d8f46642b661/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for KCuS / Pnma (62) / materials id 28270](https://mdr.nims.go.jp/datasets/60508622-7068-419a-93ed-bf94ef0a04c3) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 06:56:03]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pnma (62)Number of symmetry operations in supercell: 96------------------------------ primitive cell ------------------------------Lattice vectors: a 10.698123519999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.213220209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.190301800000000Atomic positions (fractional): *1 S 0.08902663112740 0.75000000000000 0.22476757860353 32.065 2 S 0.58902663112740 0.75000000000000 0.27523242139647 32.065 3 S 0.91097336887260 0.25000000000000 0.77523242139647 32.065 4 S 0.41097336887260 0.25000000000000 0.72476757860353 32.065 *5 K 0.84587440813568 0.75000000000000 0.51854112250867 39.098 6 K 0.65412559186432 0.25000000000000 0.01854112250866 39.098 7 K 0.34587440813567 0.75000000000000 0.98145887749133 39.098 8 K 0.15412559186432 0.25000000000000 0.48145887749133 39.098 *9 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 10 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 11 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 12 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546-------------------------------- unit cell ---------------------------------Lattice vectors: a 10.698123519999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.213220209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.190301800000000Atomic positions (fractional): *1 S 0.08902663112740 0.75000000000000 0.22476757860353 32.065 > 1 2 S 0.58902663112740 0.75000000000000 0.27523242139647 32.065 > 2 3 S 0.91097336887260 0.25000000000000 0.77523242139647 32.065 > 3 4 S 0.41097336887260 0.25000000000000 0.72476757860353 32.065 > 4 *5 K 0.84587440813568 0.75000000000000 0.51854112250867 39.098 > 5 6 K 0.65412559186432 0.25000000000000 0.01854112250866 39.098 > 6 7 K 0.34587440813567 0.75000000000000 0.98145887749133 39.098 > 7 8 K 0.15412559186432 0.25000000000000 0.48145887749133 39.098 > 8 *9 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 9 10 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 10 11 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 11 12 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 21.396247039999995 0.000000000000000 0.000000000000000 b 0.000000000000000 15.639660629999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380603600000001Atomic positions (fractional): *1 S 0.04451331556370 0.25000000000000 0.11238378930177 32.065 > 1 2 S 0.54451331556370 0.25000000000000 0.11238378930177 32.065 > 1 3 S 0.04451331556370 0.58333333333333 0.11238378930177 32.065 > 1 4 S 0.54451331556370 0.58333333333333 0.11238378930177 32.065 > 1 5 S 0.04451331556370 0.91666666666667 0.11238378930177 32.065 > 1 6 S 0.54451331556370 0.91666666666667 0.11238378930177 32.065 > 1 7 S 0.04451331556370 0.25000000000000 0.61238378930177 32.065 > 1 8 S 0.54451331556370 0.25000000000000 0.61238378930177 32.065 > 1 9 S 0.04451331556370 0.58333333333333 0.61238378930177 32.065 > 1 10 S 0.54451331556370 0.58333333333333 0.61238378930177 32.065 > 1 11 S 0.04451331556370 0.91666666666667 0.61238378930177 32.065 > 1 12 S 0.54451331556370 0.91666666666667 0.61238378930177 32.065 > 1 13 S 0.29451331556370 0.25000000000000 0.13761621069823 32.065 > 2 14 S 0.79451331556370 0.25000000000000 0.13761621069823 32.065 > 2 15 S 0.29451331556370 0.58333333333333 0.13761621069823 32.065 > 2 16 S 0.79451331556370 0.58333333333333 0.13761621069823 32.065 > 2 17 S 0.29451331556370 0.91666666666667 0.13761621069823 32.065 > 2 18 S 0.79451331556370 0.91666666666667 0.13761621069823 32.065 > 2 19 S 0.29451331556370 0.25000000000000 0.63761621069823 32.065 > 2 20 S 0.79451331556370 0.25000000000000 0.63761621069823 32.065 > 2 21 S 0.29451331556370 0.58333333333333 0.63761621069823 32.065 > 2 22 S 0.79451331556370 0.58333333333333 0.63761621069823 32.065 > 2 23 S 0.29451331556370 0.91666666666667 0.63761621069823 32.065 > 2 24 S 0.79451331556370 0.91666666666667 0.63761621069823 32.065 > 2 25 S 0.45548668443630 0.08333333333333 0.38761621069823 32.065 > 3 26 S 0.95548668443630 0.08333333333333 0.38761621069823 32.065 > 3 27 S 0.45548668443630 0.41666666666667 0.38761621069823 32.065 > 3 28 S 0.95548668443630 0.41666666666667 0.38761621069823 32.065 > 3 29 S 0.45548668443630 0.75000000000000 0.38761621069823 32.065 > 3 30 S 0.95548668443630 0.75000000000000 0.38761621069823 32.065 > 3 31 S 0.45548668443630 0.08333333333333 0.88761621069823 32.065 > 3 32 S 0.95548668443630 0.08333333333333 0.88761621069823 32.065 > 3 33 S 0.45548668443630 0.41666666666667 0.88761621069823 32.065 > 3 34 S 0.95548668443630 0.41666666666667 0.88761621069823 32.065 > 3 35 S 0.45548668443630 0.75000000000000 0.88761621069823 32.065 > 3 36 S 0.95548668443630 0.75000000000000 0.88761621069823 32.065 > 3 37 S 0.20548668443630 0.08333333333333 0.36238378930177 32.065 > 4 38 S 0.70548668443630 0.08333333333333 0.36238378930177 32.065 > 4 39 S 0.20548668443630 0.41666666666667 0.36238378930177 32.065 > 4 40 S 0.70548668443630 0.41666666666667 0.36238378930177 32.065 > 4 41 S 0.20548668443630 0.75000000000000 0.36238378930177 32.065 > 4 42 S 0.70548668443630 0.75000000000000 0.36238378930177 32.065 > 4 43 S 0.20548668443630 0.08333333333333 0.86238378930177 32.065 > 4 44 S 0.70548668443630 0.08333333333333 0.86238378930177 32.065 > 4 45 S 0.20548668443630 0.41666666666667 0.86238378930177 32.065 > 4 46 S 0.70548668443630 0.41666666666667 0.86238378930177 32.065 > 4 47 S 0.20548668443630 0.75000000000000 0.86238378930177 32.065 > 4 48 S 0.70548668443630 0.75000000000000 0.86238378930177 32.065 > 4 *49 K 0.42293720406784 0.25000000000000 0.25927056125433 39.098 > 5 50 K 0.92293720406784 0.25000000000000 0.25927056125433 39.098 > 5 51 K 0.42293720406784 0.58333333333333 0.25927056125433 39.098 > 5 52 K 0.92293720406784 0.58333333333333 0.25927056125433 39.098 > 5 53 K 0.42293720406784 0.91666666666667 0.25927056125433 39.098 > 5 54 K 0.92293720406784 0.91666666666667 0.25927056125433 39.098 > 5 55 K 0.42293720406784 0.25000000000000 0.75927056125433 39.098 > 5 56 K 0.92293720406784 0.25000000000000 0.75927056125433 39.098 > 5 57 K 0.42293720406784 0.58333333333333 0.75927056125433 39.098 > 5 58 K 0.92293720406784 0.58333333333333 0.75927056125433 39.098 > 5 59 K 0.42293720406784 0.91666666666667 0.75927056125433 39.098 > 5 60 K 0.92293720406784 0.91666666666667 0.75927056125433 39.098 > 5 61 K 0.32706279593216 0.08333333333333 0.00927056125433 39.098 > 6 62 K 0.82706279593216 0.08333333333333 0.00927056125433 39.098 > 6 63 K 0.32706279593216 0.41666666666667 0.00927056125433 39.098 > 6 64 K 0.82706279593216 0.41666666666667 0.00927056125433 39.098 > 6 65 K 0.32706279593216 0.75000000000000 0.00927056125433 39.098 > 6 66 K 0.82706279593216 0.75000000000000 0.00927056125433 39.098 > 6 67 K 0.32706279593216 0.08333333333333 0.50927056125433 39.098 > 6 68 K 0.82706279593216 0.08333333333333 0.50927056125433 39.098 > 6 69 K 0.32706279593216 0.41666666666667 0.50927056125433 39.098 > 6 70 K 0.82706279593216 0.41666666666667 0.50927056125433 39.098 > 6 71 K 0.32706279593216 0.75000000000000 0.50927056125433 39.098 > 6 72 K 0.82706279593216 0.75000000000000 0.50927056125433 39.098 > 6 73 K 0.17293720406784 0.25000000000000 0.49072943874567 39.098 > 7 74 K 0.67293720406784 0.25000000000000 0.49072943874567 39.098 > 7 75 K 0.17293720406784 0.58333333333333 0.49072943874567 39.098 > 7 76 K 0.67293720406784 0.58333333333333 0.49072943874567 39.098 > 7 77 K 0.17293720406784 0.91666666666667 0.49072943874567 39.098 > 7 78 K 0.67293720406784 0.91666666666667 0.49072943874567 39.098 > 7 79 K 0.17293720406784 0.25000000000000 0.99072943874567 39.098 > 7 80 K 0.67293720406784 0.25000000000000 0.99072943874567 39.098 > 7 81 K 0.17293720406784 0.58333333333333 0.99072943874567 39.098 > 7 82 K 0.67293720406784 0.58333333333333 0.99072943874567 39.098 > 7 83 K 0.17293720406784 0.91666666666667 0.99072943874567 39.098 > 7 84 K 0.67293720406784 0.91666666666667 0.99072943874567 39.098 > 7 85 K 0.07706279593216 0.08333333333333 0.24072943874567 39.098 > 8 86 K 0.57706279593216 0.08333333333333 0.24072943874567 39.098 > 8 87 K 0.07706279593216 0.41666666666667 0.24072943874567 39.098 > 8 88 K 0.57706279593216 0.41666666666667 0.24072943874567 39.098 > 8 89 K 0.07706279593216 0.75000000000000 0.24072943874567 39.098 > 8 90 K 0.57706279593216 0.75000000000000 0.24072943874567 39.098 > 8 91 K 0.07706279593216 0.08333333333333 0.74072943874567 39.098 > 8 92 K 0.57706279593216 0.08333333333333 0.74072943874567 39.098 > 8 93 K 0.07706279593216 0.41666666666667 0.74072943874567 39.098 > 8 94 K 0.57706279593216 0.41666666666667 0.74072943874567 39.098 > 8 95 K 0.07706279593216 0.75000000000000 0.74072943874567 39.098 > 8 96 K 0.57706279593216 0.75000000000000 0.74072943874567 39.098 > 8 *97 Cu 0.00000000000000 0.16666666666667 0.00000000000000 63.546 > 9 98 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 9 99 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 9 100 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 9 101 Cu 0.00000000000000 0.83333333333333 0.00000000000000 63.546 > 9 102 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 9 103 Cu 0.00000000000000 0.16666666666667 0.50000000000000 63.546 > 9 104 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 9 105 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 9 106 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 9 107 Cu 0.00000000000000 0.83333333333333 0.50000000000000 63.546 > 9 108 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 9 109 Cu 0.25000000000000 0.16666666666667 0.25000000000000 63.546 > 10 110 Cu 0.75000000000000 0.16666666666667 0.25000000000000 63.546 > 10 111 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 10 112 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 10 113 Cu 0.25000000000000 0.83333333333333 0.25000000000000 63.546 > 10 114 Cu 0.75000000000000 0.83333333333333 0.25000000000000 63.546 > 10 115 Cu 0.25000000000000 0.16666666666667 0.75000000000000 63.546 > 10 116 Cu 0.75000000000000 0.16666666666667 0.75000000000000 63.546 > 10 117 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 10 118 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 10 119 Cu 0.25000000000000 0.83333333333333 0.75000000000000 63.546 > 10 120 Cu 0.75000000000000 0.83333333333333 0.75000000000000 63.546 > 10 121 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 11 122 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 11 123 Cu 0.25000000000000 0.33333333333333 0.25000000000000 63.546 > 11 124 Cu 0.75000000000000 0.33333333333333 0.25000000000000 63.546 > 11 125 Cu 0.25000000000000 0.66666666666667 0.25000000000000 63.546 > 11 126 Cu 0.75000000000000 0.66666666666667 0.25000000000000 63.546 > 11 127 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 11 128 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 11 129 Cu 0.25000000000000 0.33333333333333 0.75000000000000 63.546 > 11 130 Cu 0.75000000000000 0.33333333333333 0.75000000000000 63.546 > 11 131 Cu 0.25000000000000 0.66666666666667 0.75000000000000 63.546 > 11 132 Cu 0.75000000000000 0.66666666666667 0.75000000000000 63.546 > 11 133 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 12 134 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 12 135 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 12 136 Cu 0.50000000000000 0.33333333333333 0.00000000000000 63.546 > 12 137 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 12 138 Cu 0.50000000000000 0.66666666666667 0.00000000000000 63.546 > 12 139 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 12 140 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 12 141 Cu 0.00000000000000 0.33333333333333 0.50000000000000 63.546 > 12 142 Cu 0.50000000000000 0.33333333333333 0.50000000000000 63.546 > 12 143 Cu 0.00000000000000 0.66666666666667 0.50000000000000 63.546 > 12 144 Cu 0.50000000000000 0.66666666666667 0.50000000000000 63.546 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.0938432 0.0000000 0.0000000 0.0000000 6.5055947 0.0000000 0.0000000 0.0000000 3.3634580-------------------------- Born effective charges -------------------------- 1 S -1.0169741 0.0000000 -0.2590096 0.0000000 -1.7846295 0.0000000 -0.1667746 0.0000000 -1.2483565 2 S -1.0169741 0.0000000 0.2590096 0.0000000 -1.7846295 0.0000000 0.1667746 0.0000000 -1.2483565 3 S -1.0169741 0.0000000 -0.2590096 0.0000000 -1.7846295 0.0000000 -0.1667746 0.0000000 -1.2483565 4 S -1.0169741 0.0000000 0.2590096 0.0000000 -1.7846295 0.0000000 0.1667746 0.0000000 -1.2483565 5 K 1.1707466 0.0000000 0.1099209 0.0000000 1.0704477 0.0000000 -0.0375839 0.0000000 1.1943872 6 K 1.1707466 0.0000000 -0.1099209 0.0000000 1.0704477 0.0000000 0.0375839 0.0000000 1.1943872 7 K 1.1707466 0.0000000 -0.1099209 0.0000000 1.0704477 0.0000000 0.0375839 0.0000000 1.1943872 8 K 1.1707466 0.0000000 0.1099209 0.0000000 1.0704477 0.0000000 -0.0375839 0.0000000 1.1943872 9 Cu -0.1537725 0.2290607 0.2880819 0.3869531 0.7141818 0.5975319 0.2965395 0.3474489 0.0539693 10 Cu -0.1537725 0.2290607 -0.2880819 0.3869531 0.7141818 -0.5975319 -0.2965395 -0.3474489 0.0539693 11 Cu -0.1537725 -0.2290607 -0.2880819 -0.3869531 0.7141818 0.5975319 -0.2965395 0.3474489 0.0539693 12 Cu -0.1537725 -0.2290607 0.2880819 -0.3869531 0.7141818 -0.5975319 0.2965395 -0.3474489 0.0539693----------------------------------------------------------------------------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: 432/432Permutation basis: 8352/8352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1078Number of blocks in projector: 1078Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 252Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 188Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 188Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 150Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 150Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 150Use standard eigh solver.Tree of FC basis block matrices:- (1078, 1059), data: False|-- (150, 147), data: True|-- (150, 147), data: True|-- (150, 147), data: True|-- (188, 186), data: True|-- (188, 186), data: True|-- (252, 246), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.005Solver_block: 100 / 240 - Time: 1.728Solver_block: 200 / 240 - Time: 1.541Solver_block: 240 / 240 - Time: 0.694Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.029--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zy) -0.00000000 (zy) Permutation basis: 432/432Permutation basis: 8352/8352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1078Number of blocks in projector: 1078Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 252Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 188Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 188Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 150Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 150Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 150Use standard eigh solver.Tree of FC basis block matrices:- (1078, 1059), data: False|-- (150, 147), data: True|-- (150, 147), data: True|-- (150, 147), data: True|-- (188, 186), data: True|-- (188, 186), data: True|-- (252, 246), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zy) -0.00000000 (zy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 06:56:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:56:27]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pnma (62)------------------------------ primitive cell ------------------------------Lattice vectors: a 10.698123519999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.213220209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.190301800000000Atomic positions (fractional): 1 S 0.08902663112740 0.75000000000000 0.22476757860353 32.065 2 S 0.58902663112740 0.75000000000000 0.27523242139647 32.065 3 S 0.91097336887260 0.25000000000000 0.77523242139647 32.065 4 S 0.41097336887260 0.25000000000000 0.72476757860353 32.065 5 K 0.84587440813568 0.75000000000000 0.51854112250867 39.098 6 K 0.65412559186432 0.25000000000000 0.01854112250866 39.098 7 K 0.34587440813567 0.75000000000000 0.98145887749133 39.098 8 K 0.15412559186432 0.25000000000000 0.48145887749133 39.098 9 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 10 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 11 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 12 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546-------------------------------- supercell ---------------------------------Lattice vectors: a 21.396247039999995 0.000000000000000 0.000000000000000 b 0.000000000000000 15.639660629999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380603600000001Atomic positions (fractional): 1 S 0.04451331556370 0.25000000000000 0.11238378930177 32.065 > 1 2 S 0.54451331556370 0.25000000000000 0.11238378930177 32.065 > 1 3 S 0.04451331556370 0.58333333333333 0.11238378930177 32.065 > 1 4 S 0.54451331556370 0.58333333333333 0.11238378930177 32.065 > 1 5 S 0.04451331556370 0.91666666666667 0.11238378930177 32.065 > 1 6 S 0.54451331556370 0.91666666666667 0.11238378930177 32.065 > 1 7 S 0.04451331556370 0.25000000000000 0.61238378930177 32.065 > 1 8 S 0.54451331556370 0.25000000000000 0.61238378930177 32.065 > 1 9 S 0.04451331556370 0.58333333333333 0.61238378930177 32.065 > 1 10 S 0.54451331556370 0.58333333333333 0.61238378930177 32.065 > 1 11 S 0.04451331556370 0.91666666666667 0.61238378930177 32.065 > 1 12 S 0.54451331556370 0.91666666666667 0.61238378930177 32.065 > 1 13 S 0.29451331556370 0.25000000000000 0.13761621069823 32.065 > 13 14 S 0.79451331556370 0.25000000000000 0.13761621069823 32.065 > 13 15 S 0.29451331556370 0.58333333333333 0.13761621069823 32.065 > 13 16 S 0.79451331556370 0.58333333333333 0.13761621069823 32.065 > 13 17 S 0.29451331556370 0.91666666666667 0.13761621069823 32.065 > 13 18 S 0.79451331556370 0.91666666666667 0.13761621069823 32.065 > 13 19 S 0.29451331556370 0.25000000000000 0.63761621069823 32.065 > 13 20 S 0.79451331556370 0.25000000000000 0.63761621069823 32.065 > 13 21 S 0.29451331556370 0.58333333333333 0.63761621069823 32.065 > 13 22 S 0.79451331556370 0.58333333333333 0.63761621069823 32.065 > 13 23 S 0.29451331556370 0.91666666666667 0.63761621069823 32.065 > 13 24 S 0.79451331556370 0.91666666666667 0.63761621069823 32.065 > 13 25 S 0.45548668443630 0.08333333333333 0.38761621069823 32.065 > 25 26 S 0.95548668443630 0.08333333333333 0.38761621069823 32.065 > 25 27 S 0.45548668443630 0.41666666666667 0.38761621069823 32.065 > 25 28 S 0.95548668443630 0.41666666666667 0.38761621069823 32.065 > 25 29 S 0.45548668443630 0.75000000000000 0.38761621069823 32.065 > 25 30 S 0.95548668443630 0.75000000000000 0.38761621069823 32.065 > 25 31 S 0.45548668443630 0.08333333333333 0.88761621069823 32.065 > 25 32 S 0.95548668443630 0.08333333333333 0.88761621069823 32.065 > 25 33 S 0.45548668443630 0.41666666666667 0.88761621069823 32.065 > 25 34 S 0.95548668443630 0.41666666666667 0.88761621069823 32.065 > 25 35 S 0.45548668443630 0.75000000000000 0.88761621069823 32.065 > 25 36 S 0.95548668443630 0.75000000000000 0.88761621069823 32.065 > 25 37 S 0.20548668443630 0.08333333333333 0.36238378930177 32.065 > 37 38 S 0.70548668443630 0.08333333333333 0.36238378930177 32.065 > 37 39 S 0.20548668443630 0.41666666666667 0.36238378930177 32.065 > 37 40 S 0.70548668443630 0.41666666666667 0.36238378930177 32.065 > 37 41 S 0.20548668443630 0.75000000000000 0.36238378930177 32.065 > 37 42 S 0.70548668443630 0.75000000000000 0.36238378930177 32.065 > 37 43 S 0.20548668443630 0.08333333333333 0.86238378930177 32.065 > 37 44 S 0.70548668443630 0.08333333333333 0.86238378930177 32.065 > 37 45 S 0.20548668443630 0.41666666666667 0.86238378930177 32.065 > 37 46 S 0.70548668443630 0.41666666666667 0.86238378930177 32.065 > 37 47 S 0.20548668443630 0.75000000000000 0.86238378930177 32.065 > 37 48 S 0.70548668443630 0.75000000000000 0.86238378930177 32.065 > 37 49 K 0.42293720406784 0.25000000000000 0.25927056125433 39.098 > 49 50 K 0.92293720406784 0.25000000000000 0.25927056125433 39.098 > 49 51 K 0.42293720406784 0.58333333333333 0.25927056125433 39.098 > 49 52 K 0.92293720406784 0.58333333333333 0.25927056125433 39.098 > 49 53 K 0.42293720406784 0.91666666666667 0.25927056125433 39.098 > 49 54 K 0.92293720406784 0.91666666666667 0.25927056125433 39.098 > 49 55 K 0.42293720406784 0.25000000000000 0.75927056125433 39.098 > 49 56 K 0.92293720406784 0.25000000000000 0.75927056125433 39.098 > 49 57 K 0.42293720406784 0.58333333333333 0.75927056125433 39.098 > 49 58 K 0.92293720406784 0.58333333333333 0.75927056125433 39.098 > 49 59 K 0.42293720406784 0.91666666666667 0.75927056125433 39.098 > 49 60 K 0.92293720406784 0.91666666666667 0.75927056125433 39.098 > 49 61 K 0.32706279593216 0.08333333333333 0.00927056125433 39.098 > 61 62 K 0.82706279593216 0.08333333333333 0.00927056125433 39.098 > 61 63 K 0.32706279593216 0.41666666666667 0.00927056125433 39.098 > 61 64 K 0.82706279593216 0.41666666666667 0.00927056125433 39.098 > 61 65 K 0.32706279593216 0.75000000000000 0.00927056125433 39.098 > 61 66 K 0.82706279593216 0.75000000000000 0.00927056125433 39.098 > 61 67 K 0.32706279593216 0.08333333333333 0.50927056125433 39.098 > 61 68 K 0.82706279593216 0.08333333333333 0.50927056125433 39.098 > 61 69 K 0.32706279593216 0.41666666666667 0.50927056125433 39.098 > 61 70 K 0.82706279593216 0.41666666666667 0.50927056125433 39.098 > 61 71 K 0.32706279593216 0.75000000000000 0.50927056125433 39.098 > 61 72 K 0.82706279593216 0.75000000000000 0.50927056125433 39.098 > 61 73 K 0.17293720406784 0.25000000000000 0.49072943874567 39.098 > 73 74 K 0.67293720406784 0.25000000000000 0.49072943874567 39.098 > 73 75 K 0.17293720406784 0.58333333333333 0.49072943874567 39.098 > 73 76 K 0.67293720406784 0.58333333333333 0.49072943874567 39.098 > 73 77 K 0.17293720406784 0.91666666666667 0.49072943874567 39.098 > 73 78 K 0.67293720406784 0.91666666666667 0.49072943874567 39.098 > 73 79 K 0.17293720406784 0.25000000000000 0.99072943874567 39.098 > 73 80 K 0.67293720406784 0.25000000000000 0.99072943874567 39.098 > 73 81 K 0.17293720406784 0.58333333333333 0.99072943874567 39.098 > 73 82 K 0.67293720406784 0.58333333333333 0.99072943874567 39.098 > 73 83 K 0.17293720406784 0.91666666666667 0.99072943874567 39.098 > 73 84 K 0.67293720406784 0.91666666666667 0.99072943874567 39.098 > 73 85 K 0.07706279593216 0.08333333333333 0.24072943874567 39.098 > 85 86 K 0.57706279593216 0.08333333333333 0.24072943874567 39.098 > 85 87 K 0.07706279593216 0.41666666666667 0.24072943874567 39.098 > 85 88 K 0.57706279593216 0.41666666666667 0.24072943874567 39.098 > 85 89 K 0.07706279593216 0.75000000000000 0.24072943874567 39.098 > 85 90 K 0.57706279593216 0.75000000000000 0.24072943874567 39.098 > 85 91 K 0.07706279593216 0.08333333333333 0.74072943874567 39.098 > 85 92 K 0.57706279593216 0.08333333333333 0.74072943874567 39.098 > 85 93 K 0.07706279593216 0.41666666666667 0.74072943874567 39.098 > 85 94 K 0.57706279593216 0.41666666666667 0.74072943874567 39.098 > 85 95 K 0.07706279593216 0.75000000000000 0.74072943874567 39.098 > 85 96 K 0.57706279593216 0.75000000000000 0.74072943874567 39.098 > 85 97 Cu 0.00000000000000 0.16666666666667 0.00000000000000 63.546 > 97 98 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 97 99 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 97 100 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 97 101 Cu 0.00000000000000 0.83333333333333 0.00000000000000 63.546 > 97 102 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 97 103 Cu 0.00000000000000 0.16666666666667 0.50000000000000 63.546 > 97 104 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 97 105 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 97 106 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 97 107 Cu 0.00000000000000 0.83333333333333 0.50000000000000 63.546 > 97 108 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 97 109 Cu 0.25000000000000 0.16666666666667 0.25000000000000 63.546 > 109 110 Cu 0.75000000000000 0.16666666666667 0.25000000000000 63.546 > 109 111 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 109 112 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 109 113 Cu 0.25000000000000 0.83333333333333 0.25000000000000 63.546 > 109 114 Cu 0.75000000000000 0.83333333333333 0.25000000000000 63.546 > 109 115 Cu 0.25000000000000 0.16666666666667 0.75000000000000 63.546 > 109 116 Cu 0.75000000000000 0.16666666666667 0.75000000000000 63.546 > 109 117 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 109 118 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 109 119 Cu 0.25000000000000 0.83333333333333 0.75000000000000 63.546 > 109 120 Cu 0.75000000000000 0.83333333333333 0.75000000000000 63.546 > 109 121 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 121 122 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 121 123 Cu 0.25000000000000 0.33333333333333 0.25000000000000 63.546 > 121 124 Cu 0.75000000000000 0.33333333333333 0.25000000000000 63.546 > 121 125 Cu 0.25000000000000 0.66666666666667 0.25000000000000 63.546 > 121 126 Cu 0.75000000000000 0.66666666666667 0.25000000000000 63.546 > 121 127 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 121 128 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 121 129 Cu 0.25000000000000 0.33333333333333 0.75000000000000 63.546 > 121 130 Cu 0.75000000000000 0.33333333333333 0.75000000000000 63.546 > 121 131 Cu 0.25000000000000 0.66666666666667 0.75000000000000 63.546 > 121 132 Cu 0.75000000000000 0.66666666666667 0.75000000000000 63.546 > 121 133 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 133 134 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 133 135 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 133 136 Cu 0.50000000000000 0.33333333333333 0.00000000000000 63.546 > 133 137 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 133 138 Cu 0.50000000000000 0.66666666666667 0.00000000000000 63.546 > 133 139 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 133 140 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 133 141 Cu 0.00000000000000 0.33333333333333 0.50000000000000 63.546 > 133 142 Cu 0.50000000000000 0.33333333333333 0.50000000000000 63.546 > 133 143 Cu 0.00000000000000 0.66666666666667 0.50000000000000 63.546 > 133 144 Cu 0.50000000000000 0.66666666666667 0.50000000000000 63.546 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.0938432 0.0000000 0.0000000 0.0000000 6.5055947 0.0000000 0.0000000 0.0000000 3.3634580-------------------------- Born effective charges -------------------------- 1 S -1.0169741 0.0000000 -0.2590096 0.0000000 -1.7846295 0.0000000 -0.1667746 0.0000000 -1.2483565 2 S -1.0169741 0.0000000 0.2590096 0.0000000 -1.7846295 0.0000000 0.1667746 0.0000000 -1.2483565 3 S -1.0169741 0.0000000 -0.2590096 0.0000000 -1.7846295 0.0000000 -0.1667746 0.0000000 -1.2483565 4 S -1.0169741 0.0000000 0.2590096 0.0000000 -1.7846295 0.0000000 0.1667746 0.0000000 -1.2483565 5 K 1.1707466 0.0000000 0.1099209 0.0000000 1.0704477 0.0000000 -0.0375839 0.0000000 1.1943872 6 K 1.1707466 0.0000000 -0.1099209 0.0000000 1.0704477 0.0000000 0.0375839 0.0000000 1.1943872 7 K 1.1707466 0.0000000 -0.1099209 0.0000000 1.0704477 0.0000000 0.0375839 0.0000000 1.1943872 8 K 1.1707466 0.0000000 0.1099209 0.0000000 1.0704477 0.0000000 -0.0375839 0.0000000 1.1943872 9 Cu -0.1537725 0.2290607 0.2880819 0.3869531 0.7141818 0.5975319 0.2965395 0.3474489 0.0539693 10 Cu -0.1537725 0.2290607 -0.2880819 0.3869531 0.7141818 -0.5975319 -0.2965395 -0.3474489 0.0539693 11 Cu -0.1537725 -0.2290607 -0.2880819 -0.3869531 0.7141818 0.5975319 -0.2965395 0.3474489 0.0539693 12 Cu -0.1537725 -0.2290607 0.2880819 -0.3869531 0.7141818 -0.5975319 0.2965395 -0.3474489 0.0539693----------------------------------------------------------------------------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[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 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: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:56:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:56:46]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pnma (62)------------------------------ primitive cell ------------------------------Lattice vectors: a 10.698123519999998 0.000000000000000 0.000000000000000 b 0.000000000000000 5.213220209999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.190301800000000Atomic positions (fractional): 1 S 0.08902663112740 0.75000000000000 0.22476757860353 32.065 2 S 0.58902663112740 0.75000000000000 0.27523242139647 32.065 3 S 0.91097336887260 0.25000000000000 0.77523242139647 32.065 4 S 0.41097336887260 0.25000000000000 0.72476757860353 32.065 5 K 0.84587440813568 0.75000000000000 0.51854112250867 39.098 6 K 0.65412559186432 0.25000000000000 0.01854112250866 39.098 7 K 0.34587440813567 0.75000000000000 0.98145887749133 39.098 8 K 0.15412559186432 0.25000000000000 0.48145887749133 39.098 9 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 10 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 11 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 12 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546-------------------------------- supercell ---------------------------------Lattice vectors: a 21.396247039999995 0.000000000000000 0.000000000000000 b 0.000000000000000 15.639660629999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.380603600000001Atomic positions (fractional): 1 S 0.04451331556370 0.25000000000000 0.11238378930177 32.065 > 1 2 S 0.54451331556370 0.25000000000000 0.11238378930177 32.065 > 1 3 S 0.04451331556370 0.58333333333333 0.11238378930177 32.065 > 1 4 S 0.54451331556370 0.58333333333333 0.11238378930177 32.065 > 1 5 S 0.04451331556370 0.91666666666667 0.11238378930177 32.065 > 1 6 S 0.54451331556370 0.91666666666667 0.11238378930177 32.065 > 1 7 S 0.04451331556370 0.25000000000000 0.61238378930177 32.065 > 1 8 S 0.54451331556370 0.25000000000000 0.61238378930177 32.065 > 1 9 S 0.04451331556370 0.58333333333333 0.61238378930177 32.065 > 1 10 S 0.54451331556370 0.58333333333333 0.61238378930177 32.065 > 1 11 S 0.04451331556370 0.91666666666667 0.61238378930177 32.065 > 1 12 S 0.54451331556370 0.91666666666667 0.61238378930177 32.065 > 1 13 S 0.29451331556370 0.25000000000000 0.13761621069823 32.065 > 13 14 S 0.79451331556370 0.25000000000000 0.13761621069823 32.065 > 13 15 S 0.29451331556370 0.58333333333333 0.13761621069823 32.065 > 13 16 S 0.79451331556370 0.58333333333333 0.13761621069823 32.065 > 13 17 S 0.29451331556370 0.91666666666667 0.13761621069823 32.065 > 13 18 S 0.79451331556370 0.91666666666667 0.13761621069823 32.065 > 13 19 S 0.29451331556370 0.25000000000000 0.63761621069823 32.065 > 13 20 S 0.79451331556370 0.25000000000000 0.63761621069823 32.065 > 13 21 S 0.29451331556370 0.58333333333333 0.63761621069823 32.065 > 13 22 S 0.79451331556370 0.58333333333333 0.63761621069823 32.065 > 13 23 S 0.29451331556370 0.91666666666667 0.63761621069823 32.065 > 13 24 S 0.79451331556370 0.91666666666667 0.63761621069823 32.065 > 13 25 S 0.45548668443630 0.08333333333333 0.38761621069823 32.065 > 25 26 S 0.95548668443630 0.08333333333333 0.38761621069823 32.065 > 25 27 S 0.45548668443630 0.41666666666667 0.38761621069823 32.065 > 25 28 S 0.95548668443630 0.41666666666667 0.38761621069823 32.065 > 25 29 S 0.45548668443630 0.75000000000000 0.38761621069823 32.065 > 25 30 S 0.95548668443630 0.75000000000000 0.38761621069823 32.065 > 25 31 S 0.45548668443630 0.08333333333333 0.88761621069823 32.065 > 25 32 S 0.95548668443630 0.08333333333333 0.88761621069823 32.065 > 25 33 S 0.45548668443630 0.41666666666667 0.88761621069823 32.065 > 25 34 S 0.95548668443630 0.41666666666667 0.88761621069823 32.065 > 25 35 S 0.45548668443630 0.75000000000000 0.88761621069823 32.065 > 25 36 S 0.95548668443630 0.75000000000000 0.88761621069823 32.065 > 25 37 S 0.20548668443630 0.08333333333333 0.36238378930177 32.065 > 37 38 S 0.70548668443630 0.08333333333333 0.36238378930177 32.065 > 37 39 S 0.20548668443630 0.41666666666667 0.36238378930177 32.065 > 37 40 S 0.70548668443630 0.41666666666667 0.36238378930177 32.065 > 37 41 S 0.20548668443630 0.75000000000000 0.36238378930177 32.065 > 37 42 S 0.70548668443630 0.75000000000000 0.36238378930177 32.065 > 37 43 S 0.20548668443630 0.08333333333333 0.86238378930177 32.065 > 37 44 S 0.70548668443630 0.08333333333333 0.86238378930177 32.065 > 37 45 S 0.20548668443630 0.41666666666667 0.86238378930177 32.065 > 37 46 S 0.70548668443630 0.41666666666667 0.86238378930177 32.065 > 37 47 S 0.20548668443630 0.75000000000000 0.86238378930177 32.065 > 37 48 S 0.70548668443630 0.75000000000000 0.86238378930177 32.065 > 37 49 K 0.42293720406784 0.25000000000000 0.25927056125433 39.098 > 49 50 K 0.92293720406784 0.25000000000000 0.25927056125433 39.098 > 49 51 K 0.42293720406784 0.58333333333333 0.25927056125433 39.098 > 49 52 K 0.92293720406784 0.58333333333333 0.25927056125433 39.098 > 49 53 K 0.42293720406784 0.91666666666667 0.25927056125433 39.098 > 49 54 K 0.92293720406784 0.91666666666667 0.25927056125433 39.098 > 49 55 K 0.42293720406784 0.25000000000000 0.75927056125433 39.098 > 49 56 K 0.92293720406784 0.25000000000000 0.75927056125433 39.098 > 49 57 K 0.42293720406784 0.58333333333333 0.75927056125433 39.098 > 49 58 K 0.92293720406784 0.58333333333333 0.75927056125433 39.098 > 49 59 K 0.42293720406784 0.91666666666667 0.75927056125433 39.098 > 49 60 K 0.92293720406784 0.91666666666667 0.75927056125433 39.098 > 49 61 K 0.32706279593216 0.08333333333333 0.00927056125433 39.098 > 61 62 K 0.82706279593216 0.08333333333333 0.00927056125433 39.098 > 61 63 K 0.32706279593216 0.41666666666667 0.00927056125433 39.098 > 61 64 K 0.82706279593216 0.41666666666667 0.00927056125433 39.098 > 61 65 K 0.32706279593216 0.75000000000000 0.00927056125433 39.098 > 61 66 K 0.82706279593216 0.75000000000000 0.00927056125433 39.098 > 61 67 K 0.32706279593216 0.08333333333333 0.50927056125433 39.098 > 61 68 K 0.82706279593216 0.08333333333333 0.50927056125433 39.098 > 61 69 K 0.32706279593216 0.41666666666667 0.50927056125433 39.098 > 61 70 K 0.82706279593216 0.41666666666667 0.50927056125433 39.098 > 61 71 K 0.32706279593216 0.75000000000000 0.50927056125433 39.098 > 61 72 K 0.82706279593216 0.75000000000000 0.50927056125433 39.098 > 61 73 K 0.17293720406784 0.25000000000000 0.49072943874567 39.098 > 73 74 K 0.67293720406784 0.25000000000000 0.49072943874567 39.098 > 73 75 K 0.17293720406784 0.58333333333333 0.49072943874567 39.098 > 73 76 K 0.67293720406784 0.58333333333333 0.49072943874567 39.098 > 73 77 K 0.17293720406784 0.91666666666667 0.49072943874567 39.098 > 73 78 K 0.67293720406784 0.91666666666667 0.49072943874567 39.098 > 73 79 K 0.17293720406784 0.25000000000000 0.99072943874567 39.098 > 73 80 K 0.67293720406784 0.25000000000000 0.99072943874567 39.098 > 73 81 K 0.17293720406784 0.58333333333333 0.99072943874567 39.098 > 73 82 K 0.67293720406784 0.58333333333333 0.99072943874567 39.098 > 73 83 K 0.17293720406784 0.91666666666667 0.99072943874567 39.098 > 73 84 K 0.67293720406784 0.91666666666667 0.99072943874567 39.098 > 73 85 K 0.07706279593216 0.08333333333333 0.24072943874567 39.098 > 85 86 K 0.57706279593216 0.08333333333333 0.24072943874567 39.098 > 85 87 K 0.07706279593216 0.41666666666667 0.24072943874567 39.098 > 85 88 K 0.57706279593216 0.41666666666667 0.24072943874567 39.098 > 85 89 K 0.07706279593216 0.75000000000000 0.24072943874567 39.098 > 85 90 K 0.57706279593216 0.75000000000000 0.24072943874567 39.098 > 85 91 K 0.07706279593216 0.08333333333333 0.74072943874567 39.098 > 85 92 K 0.57706279593216 0.08333333333333 0.74072943874567 39.098 > 85 93 K 0.07706279593216 0.41666666666667 0.74072943874567 39.098 > 85 94 K 0.57706279593216 0.41666666666667 0.74072943874567 39.098 > 85 95 K 0.07706279593216 0.75000000000000 0.74072943874567 39.098 > 85 96 K 0.57706279593216 0.75000000000000 0.74072943874567 39.098 > 85 97 Cu 0.00000000000000 0.16666666666667 0.00000000000000 63.546 > 97 98 Cu 0.50000000000000 0.16666666666667 0.00000000000000 63.546 > 97 99 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 97 100 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 > 97 101 Cu 0.00000000000000 0.83333333333333 0.00000000000000 63.546 > 97 102 Cu 0.50000000000000 0.83333333333333 0.00000000000000 63.546 > 97 103 Cu 0.00000000000000 0.16666666666667 0.50000000000000 63.546 > 97 104 Cu 0.50000000000000 0.16666666666667 0.50000000000000 63.546 > 97 105 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 97 106 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 > 97 107 Cu 0.00000000000000 0.83333333333333 0.50000000000000 63.546 > 97 108 Cu 0.50000000000000 0.83333333333333 0.50000000000000 63.546 > 97 109 Cu 0.25000000000000 0.16666666666667 0.25000000000000 63.546 > 109 110 Cu 0.75000000000000 0.16666666666667 0.25000000000000 63.546 > 109 111 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 109 112 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 109 113 Cu 0.25000000000000 0.83333333333333 0.25000000000000 63.546 > 109 114 Cu 0.75000000000000 0.83333333333333 0.25000000000000 63.546 > 109 115 Cu 0.25000000000000 0.16666666666667 0.75000000000000 63.546 > 109 116 Cu 0.75000000000000 0.16666666666667 0.75000000000000 63.546 > 109 117 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 109 118 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 109 119 Cu 0.25000000000000 0.83333333333333 0.75000000000000 63.546 > 109 120 Cu 0.75000000000000 0.83333333333333 0.75000000000000 63.546 > 109 121 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 121 122 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 121 123 Cu 0.25000000000000 0.33333333333333 0.25000000000000 63.546 > 121 124 Cu 0.75000000000000 0.33333333333333 0.25000000000000 63.546 > 121 125 Cu 0.25000000000000 0.66666666666667 0.25000000000000 63.546 > 121 126 Cu 0.75000000000000 0.66666666666667 0.25000000000000 63.546 > 121 127 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 121 128 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 121 129 Cu 0.25000000000000 0.33333333333333 0.75000000000000 63.546 > 121 130 Cu 0.75000000000000 0.33333333333333 0.75000000000000 63.546 > 121 131 Cu 0.25000000000000 0.66666666666667 0.75000000000000 63.546 > 121 132 Cu 0.75000000000000 0.66666666666667 0.75000000000000 63.546 > 121 133 Cu 0.00000000000000 0.00000000000000 0.00000000000000 63.546 > 133 134 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 133 135 Cu 0.00000000000000 0.33333333333333 0.00000000000000 63.546 > 133 136 Cu 0.50000000000000 0.33333333333333 0.00000000000000 63.546 > 133 137 Cu 0.00000000000000 0.66666666666667 0.00000000000000 63.546 > 133 138 Cu 0.50000000000000 0.66666666666667 0.00000000000000 63.546 > 133 139 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 133 140 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 133 141 Cu 0.00000000000000 0.33333333333333 0.50000000000000 63.546 > 133 142 Cu 0.50000000000000 0.33333333333333 0.50000000000000 63.546 > 133 143 Cu 0.00000000000000 0.66666666666667 0.50000000000000 63.546 > 133 144 Cu 0.50000000000000 0.66666666666667 0.50000000000000 63.546 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.0938432 0.0000000 0.0000000 0.0000000 6.5055947 0.0000000 0.0000000 0.0000000 3.3634580-------------------------- Born effective charges -------------------------- 1 S -1.0169741 0.0000000 -0.2590096 0.0000000 -1.7846295 0.0000000 -0.1667746 0.0000000 -1.2483565 2 S -1.0169741 0.0000000 0.2590096 0.0000000 -1.7846295 0.0000000 0.1667746 0.0000000 -1.2483565 3 S -1.0169741 0.0000000 -0.2590096 0.0000000 -1.7846295 0.0000000 -0.1667746 0.0000000 -1.2483565 4 S -1.0169741 0.0000000 0.2590096 0.0000000 -1.7846295 0.0000000 0.1667746 0.0000000 -1.2483565 5 K 1.1707466 0.0000000 0.1099209 0.0000000 1.0704477 0.0000000 -0.0375839 0.0000000 1.1943872 6 K 1.1707466 0.0000000 -0.1099209 0.0000000 1.0704477 0.0000000 0.0375839 0.0000000 1.1943872 7 K 1.1707466 0.0000000 -0.1099209 0.0000000 1.0704477 0.0000000 0.0375839 0.0000000 1.1943872 8 K 1.1707466 0.0000000 0.1099209 0.0000000 1.0704477 0.0000000 -0.0375839 0.0000000 1.1943872 9 Cu -0.1537725 0.2290607 0.2880819 0.3869531 0.7141818 0.5975319 0.2965395 0.3474489 0.0539693 10 Cu -0.1537725 0.2290607 -0.2880819 0.3869531 0.7141818 -0.5975319 -0.2965395 -0.3474489 0.0539693 11 Cu -0.1537725 -0.2290607 -0.2880819 -0.3869531 0.7141818 0.5975319 -0.2965395 0.3474489 0.0539693 12 Cu -0.1537725 -0.2290607 0.2880819 -0.3869531 0.7141818 -0.5975319 0.2965395 -0.3474489 0.0539693----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz)Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 5 10 8 ]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: 0.59, Number of G-points: 293, Lambda: 0.13Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/90) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.726 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 5.047 ( 0.000 0.000 0.000) 0.000 5.219 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.677 ( 0.000 0.000 0.000) 0.000 8.561 ( 0.000 0.000 0.000) 0.000 8.584 ( 0.000 0.000 0.000) 0.000 10.595 ( 0.000 0.000 0.000) 0.000 10.672 ( 0.000 0.000 0.000) 0.000 11.086 ( 0.000 0.000 0.000) 0.000 11.090 ( 0.000 0.000 0.000) 0.000 12.841 ( 0.000 0.000 0.000) 0.000 12.914 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/90) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.231 ( 11.877 0.000 0.000) 11.877 0.322 ( 16.999 0.000 0.000) 16.999 0.557 ( 29.336 0.000 0.000) 29.336 0.693 ( -3.521 0.000 0.000) 3.521 1.147 ( -10.506 0.000 0.000) 10.506 1.845 ( -10.851 0.000 0.000) 10.851 1.968 ( 11.694 0.000 0.000) 11.694 2.495 ( -8.320 0.000 0.000) 8.320 2.636 ( 0.381 0.000 0.000) 0.381 2.645 ( 0.333 0.000 0.000) 0.333 2.717 ( 0.451 0.000 0.000) 0.451 2.811 ( -2.796 0.000 0.000) 2.796 2.904 ( 1.822 0.000 0.000) 1.822 2.930 ( 6.906 0.000 0.000) 6.906 2.987 ( 4.066 0.000 0.000) 4.066 3.174 ( 4.240 0.000 0.000) 4.240 3.176 ( -1.672 0.000 0.000) 1.672 3.553 ( -8.758 0.000 0.000) 8.758 3.696 ( 1.703 0.000 0.000) 1.703 3.827 ( 0.539 0.000 0.000) 0.539 3.863 ( -0.354 0.000 0.000) 0.354 3.996 ( -2.011 0.000 0.000) 2.011 4.535 ( -0.460 0.000 0.000) 0.460 4.563 ( -0.355 0.000 0.000) 0.355 5.004 ( -2.131 0.000 0.000) 2.131 5.186 ( -3.355 0.000 0.000) 3.355 5.674 ( 10.822 0.000 0.000) 10.822 6.187 ( -4.238 0.000 0.000) 4.238 8.563 ( 0.234 0.000 0.000) 0.234 8.582 ( -0.227 0.000 0.000) 0.227 10.602 ( 0.742 0.000 0.000) 0.742 10.665 ( -0.788 0.000 0.000) 0.788 11.087 ( 0.087 0.000 0.000) 0.087 11.090 ( -0.003 0.000 0.000) 0.003 12.918 ( 0.347 0.000 0.000) 0.347 12.946 ( -0.341 0.000 0.000) 0.341======================= Grid point 2 (3/90) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.436 ( 9.892 0.000 0.000) 9.892 0.595 ( -6.949 0.000 0.000) 6.949 0.631 ( 15.933 0.000 0.000) 15.933 0.911 ( -13.674 0.000 0.000) 13.674 1.088 ( 26.530 0.000 0.000) 26.530 1.541 ( -21.048 0.000 0.000) 21.048 2.189 ( 10.563 0.000 0.000) 10.563 2.352 ( -7.453 0.000 0.000) 7.453 2.644 ( 0.430 0.000 0.000) 0.430 2.649 ( -0.013 0.000 0.000) 0.013 2.732 ( 1.247 0.000 0.000) 1.247 2.764 ( -2.129 0.000 0.000) 2.129 2.968 ( 4.433 0.000 0.000) 4.433 3.012 ( 1.062 0.000 0.000) 1.062 3.064 ( 3.993 0.000 0.000) 3.993 3.131 ( -3.052 0.000 0.000) 3.052 3.261 ( 4.925 0.000 0.000) 4.925 3.381 ( -8.418 0.000 0.000) 8.418 3.761 ( 5.613 0.000 0.000) 5.613 3.840 ( 0.760 0.000 0.000) 0.760 3.854 ( -0.647 0.000 0.000) 0.647 3.896 ( -7.725 0.000 0.000) 7.725 4.538 ( 0.733 0.000 0.000) 0.733 4.553 ( -0.740 0.000 0.000) 0.740 5.017 ( 3.331 0.000 0.000) 3.331 5.103 ( -5.129 0.000 0.000) 5.129 5.888 ( 11.115 0.000 0.000) 11.115 6.071 ( -8.166 0.000 0.000) 8.166 8.569 ( 0.375 0.000 0.000) 0.375 8.576 ( -0.370 0.000 0.000) 0.370 10.621 ( 1.222 0.000 0.000) 1.222 10.645 ( -1.251 0.000 0.000) 1.251 11.089 ( 0.099 0.000 0.000) 0.099 11.090 ( -0.047 0.000 0.000) 0.047 12.926 ( 0.557 0.000 0.000) 0.557 12.937 ( -0.554 0.000 0.000) 0.554======================= Grid point 5 (4/90) =======================q-point: ( 0.00 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.252 ( 0.000 14.022 0.000) 14.022 0.354 ( 0.000 19.684 0.000) 19.684 0.727 ( 0.000 37.097 0.000) 37.097 0.984 ( 0.000 22.020 0.000) 22.020 1.192 ( 0.000 -0.906 0.000) 0.906 1.791 ( 0.000 -4.323 0.000) 4.323 1.888 ( 0.000 -5.487 0.000) 5.487 2.478 ( 0.000 -7.405 0.000) 7.405 2.657 ( 0.000 1.541 0.000) 1.541 2.707 ( 0.000 -5.656 0.000) 5.656 2.733 ( 0.000 4.620 0.000) 4.620 2.782 ( 0.000 3.612 0.000) 3.612 2.807 ( 0.000 -0.140 0.000) 0.140 2.874 ( 0.000 2.090 0.000) 2.090 2.907 ( 0.000 1.691 0.000) 1.691 3.100 ( 0.000 9.902 0.000) 9.902 3.219 ( 0.000 2.404 0.000) 2.404 3.613 ( 0.000 -1.368 0.000) 1.368 3.641 ( 0.000 -0.361 0.000) 0.361 3.786 ( 0.000 -6.753 0.000) 6.753 4.032 ( 0.000 1.977 0.000) 1.977 4.124 ( 0.000 -5.277 0.000) 5.277 4.492 ( 0.000 -4.934 0.000) 4.934 4.504 ( 0.000 -4.361 0.000) 4.361 5.013 ( 0.000 -3.004 0.000) 3.004 5.231 ( 0.000 1.212 0.000) 1.212 5.531 ( 0.000 -1.985 0.000) 1.985 5.663 ( 0.000 -1.435 0.000) 1.435 8.624 ( 0.000 6.188 0.000) 6.188 8.636 ( 0.000 5.326 0.000) 5.326 10.514 ( 0.000 -7.831 0.000) 7.831 10.554 ( 0.000 -10.096 0.000) 10.096 11.223 ( 0.000 11.272 0.000) 11.272 11.525 ( 0.000 6.382 0.000) 6.382 12.811 ( 0.000 -3.075 0.000) 3.075 12.875 ( 0.000 -3.981 0.000) 3.981======================= Grid point 6 (5/90) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.437 ( 13.199 9.067 0.000) 16.014 0.463 ( 10.152 13.855 0.000) 17.176 0.863 ( 13.789 29.156 0.000) 32.252 0.945 ( -4.026 20.768 0.000) 21.154 1.125 ( -6.912 0.038 0.000) 6.912 1.809 ( -8.585 -2.990 0.000) 9.091 1.906 ( 11.091 -4.831 0.000) 12.097 2.422 ( -5.140 -5.329 0.000) 7.404 2.661 ( 0.332 1.461 0.000) 1.498 2.673 ( -0.931 1.245 0.000) 1.555 2.756 ( -0.202 3.424 0.000) 3.430 2.813 ( 3.119 -1.582 0.000) 3.497 2.858 ( 0.426 0.898 0.000) 0.993 2.910 ( 1.395 0.761 0.000) 1.589 2.963 ( 10.029 -5.903 0.000) 11.637 3.129 ( 2.407 8.085 0.000) 8.436 3.213 ( -0.719 2.576 0.000) 2.674 3.506 ( -10.668 -3.766 0.000) 11.313 3.632 ( 2.269 -1.887 0.000) 2.951 3.833 ( 2.287 -2.747 0.000) 3.574 4.008 ( -3.545 0.446 0.000) 3.573 4.019 ( -7.262 1.770 0.000) 7.474 4.491 ( 0.060 -4.432 0.000) 4.432 4.508 ( 0.137 -4.977 0.000) 4.979 4.978 ( -1.561 -2.116 0.000) 2.629 5.189 ( -3.885 0.826 0.000) 3.972 5.634 ( 8.945 -3.645 0.000) 9.660 5.810 ( 9.103 -12.915 0.000) 15.800 8.628 ( 0.387 6.271 0.000) 6.283 8.642 ( 0.405 5.432 0.000) 5.447 10.512 ( 0.029 -7.825 0.000) 7.825 10.548 ( -0.547 -9.882 0.000) 9.897 11.228 ( 0.562 11.621 0.000) 11.634 11.415 ( -8.025 14.407 0.000) 16.491 12.846 ( 2.305 -5.585 0.000) 6.042 12.876 ( 0.152 -4.114 0.000) 4.117======================= Grid point 7 (6/90) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.654 ( 9.784 13.602 0.000) 16.756 0.678 ( 11.191 7.955 0.000) 13.730 0.842 ( -6.149 16.713 0.000) 17.809 0.926 ( -10.508 2.174 0.000) 10.731 1.221 ( 19.459 15.694 0.000) 24.999 1.570 ( -16.538 4.571 0.000) 17.158 2.131 ( 11.375 -5.019 0.000) 12.433 2.306 ( -7.420 -4.096 0.000) 8.475 2.666 ( 0.151 1.508 0.000) 1.516 2.667 ( -0.022 1.675 0.000) 1.675 2.765 ( 1.071 3.120 0.000) 3.298 2.794 ( -1.962 2.770 0.000) 3.394 2.929 ( 3.579 -3.963 0.000) 5.340 2.945 ( 1.724 -1.459 0.000) 2.259 3.117 ( 5.197 -4.918 0.000) 7.155 3.160 ( 0.145 4.867 0.000) 4.870 3.210 ( 1.651 1.612 0.000) 2.308 3.311 ( -8.959 -4.726 0.000) 10.130 3.710 ( 6.350 -2.265 0.000) 6.741 3.839 ( -3.879 -1.000 0.000) 4.006 3.908 ( -3.555 -0.562 0.000) 3.600 3.922 ( -3.070 2.054 0.000) 3.693 4.497 ( 0.539 -4.262 0.000) 4.296 4.506 ( -0.316 -4.755 0.000) 4.765 5.001 ( 3.918 -0.879 0.000) 4.016 5.097 ( -5.572 0.048 0.000) 5.572 5.799 ( 7.568 -7.258 0.000) 10.486 5.886 ( -0.956 -12.232 0.000) 12.269 8.637 ( 0.518 6.362 0.000) 6.383 8.644 ( -0.208 6.081 0.000) 6.085 10.519 ( 0.687 -8.484 0.000) 8.512 10.535 ( -0.870 -9.301 0.000) 9.342 11.248 ( 1.709 12.894 0.000) 13.006 11.300 ( -4.198 15.135 0.000) 15.706 12.874 ( 0.726 -5.413 0.000) 5.462 12.879 ( 0.022 -4.574 0.000) 4.574======================= Grid point 10 (7/90) =======================q-point: ( 0.00 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.540 ( 0.000 15.522 0.000) 15.522 0.766 ( 0.000 23.338 0.000) 23.338 1.222 ( 0.000 5.540 0.000) 5.540 1.406 ( 0.000 18.892 0.000) 18.892 1.407 ( 0.000 33.295 0.000) 33.295 1.681 ( 0.000 -6.835 0.000) 6.835 1.757 ( 0.000 -7.309 0.000) 7.309 2.378 ( 0.000 -1.666 0.000) 1.666 2.646 ( 0.000 -1.012 0.000) 1.012 2.694 ( 0.000 2.096 0.000) 2.096 2.805 ( 0.000 -0.111 0.000) 0.111 2.810 ( 0.000 3.387 0.000) 3.387 2.868 ( 0.000 4.535 0.000) 4.535 2.914 ( 0.000 1.950 0.000) 1.950 2.966 ( 0.000 4.952 0.000) 4.952 3.234 ( 0.000 3.489 0.000) 3.489 3.253 ( 0.000 0.276 0.000) 0.276 3.585 ( 0.000 -1.204 0.000) 1.204 3.623 ( 0.000 -10.639 0.000) 10.639 3.664 ( 0.000 2.873 0.000) 2.873 3.972 ( 0.000 -10.360 0.000) 10.360 4.057 ( 0.000 0.929 0.000) 0.929 4.371 ( 0.000 -7.173 0.000) 7.173 4.379 ( 0.000 -8.533 0.000) 8.533 4.962 ( 0.000 -1.545 0.000) 1.545 5.264 ( 0.000 2.189 0.000) 2.189 5.477 ( 0.000 -3.605 0.000) 3.605 5.625 ( 0.000 -2.529 0.000) 2.529 8.779 ( 0.000 9.657 0.000) 9.657 8.782 ( 0.000 9.754 0.000) 9.754 10.323 ( 0.000 -11.524 0.000) 11.524 10.333 ( 0.000 -12.555 0.000) 12.555 11.462 ( 0.000 13.025 0.000) 13.025 11.677 ( 0.000 8.970 0.000) 8.970 12.725 ( 0.000 -5.800 0.000) 5.800 12.768 ( 0.000 -6.955 0.000) 6.955======================= Grid point 11 (8/90) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 130Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.631 ( 8.893 11.859 0.000) 14.823 0.808 ( 4.248 21.278 0.000) 21.697 1.162 ( -5.425 6.945 0.000) 8.813 1.299 ( -9.887 12.568 0.000) 15.991 1.484 ( 7.476 30.820 0.000) 31.714 1.783 ( 1.261 1.372 0.000) 1.864 1.797 ( 10.887 -6.150 0.000) 12.504 2.345 ( -3.668 -1.182 0.000) 3.853 2.667 ( 1.902 -0.438 0.000) 1.952 2.696 ( 0.288 2.118 0.000) 2.137 2.817 ( 0.652 1.905 0.000) 2.014 2.819 ( 0.976 1.699 0.000) 1.959 2.903 ( -0.836 2.714 0.000) 2.840 2.920 ( 5.231 1.006 0.000) 5.326 2.959 ( -0.441 3.881 0.000) 3.906 3.233 ( -0.600 1.818 0.000) 1.914 3.251 ( -0.090 0.721 0.000) 0.726 3.447 ( -10.875 -2.484 0.000) 11.155 3.601 ( 1.968 -1.306 0.000) 2.362 3.765 ( 4.121 -4.090 0.000) 5.807 3.935 ( -3.403 -8.731 0.000) 9.371 4.003 ( -6.039 -0.530 0.000) 6.062 4.375 ( 0.228 -7.360 0.000) 7.363 4.379 ( -0.066 -8.577 0.000) 8.577 4.954 ( 0.560 0.190 0.000) 0.592 5.222 ( -4.134 2.478 0.000) 4.820 5.552 ( 6.515 -4.662 0.000) 8.011 5.666 ( 3.377 -4.769 0.000) 5.844 8.783 ( 0.394 9.626 0.000) 9.634 8.787 ( 0.418 9.571 0.000) 9.581 10.322 ( 0.007 -11.485 0.000) 11.485 10.331 ( -0.148 -12.400 0.000) 12.401 11.471 ( 1.005 13.074 0.000) 13.113 11.639 ( -3.612 10.474 0.000) 11.079 12.736 ( 0.996 -6.333 0.000) 6.411 12.768 ( -0.035 -6.986 0.000) 6.986======================= Grid point 12 (9/90) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 130Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( 12.445 7.700 0.000) 14.635 0.913 ( 6.502 16.453 0.000) 17.691 1.044 ( -6.807 10.872 0.000) 12.828 1.081 ( -12.683 7.532 0.000) 14.751 1.645 ( 8.476 24.071 0.000) 25.520 1.764 ( -3.725 13.403 0.000) 13.911 2.028 ( 12.619 -4.438 0.000) 13.377 2.232 ( -8.576 -1.754 0.000) 8.754 2.697 ( 0.910 1.672 0.000) 1.904 2.702 ( 0.193 2.304 0.000) 2.312 2.827 ( 0.547 2.299 0.000) 2.363 2.834 ( 0.097 0.360 0.000) 0.373 2.905 ( 1.597 1.993 0.000) 2.554 2.940 ( -1.380 1.579 0.000) 2.097 3.038 ( 6.295 -2.650 0.000) 6.830 3.166 ( -6.981 -3.404 0.000) 7.767 3.262 ( 1.552 2.359 0.000) 2.824 3.304 ( -3.447 2.954 0.000) 4.539 3.676 ( 6.478 -1.517 0.000) 6.653 3.815 ( -0.051 -2.877 0.000) 2.878 3.847 ( -7.668 -4.160 0.000) 8.724 3.871 ( -3.028 -6.713 0.000) 7.364 4.377 ( 0.039 -8.117 0.000) 8.117 4.378 ( -0.055 -8.539 0.000) 8.539 5.011 ( 5.229 2.217 0.000) 5.680 5.123 ( -6.078 2.692 0.000) 6.648 5.666 ( 4.656 -6.272 0.000) 7.811 5.708 ( 0.278 -6.803 0.000) 6.808 8.791 ( 0.343 9.516 0.000) 9.522 8.793 ( 0.140 9.420 0.000) 9.421 10.324 ( 0.148 -11.609 0.000) 11.610 10.327 ( -0.224 -12.005 0.000) 12.007 11.503 ( 2.472 13.078 0.000) 13.309 11.564 ( -3.944 12.434 0.000) 13.045 12.755 ( 0.843 -6.928 0.000) 6.979 12.765 ( -0.325 -7.042 0.000) 7.049======================= Grid point 15 (10/90) =======================q-point: ( 0.00 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.813 ( 0.000 12.276 0.000) 12.276 1.242 ( 0.000 25.915 0.000) 25.915 1.447 ( 0.000 18.058 0.000) 18.058 1.531 ( 0.000 -8.144 0.000) 8.144 1.629 ( 0.000 4.318 0.000) 4.318 1.638 ( 0.000 -4.454 0.000) 4.454 1.991 ( 0.000 26.489 0.000) 26.489 2.451 ( 0.000 8.216 0.000) 8.216 2.654 ( 0.000 1.566 0.000) 1.566 2.734 ( 0.000 1.985 0.000) 1.985 2.803 ( 0.000 -0.130 0.000) 0.130 2.862 ( 0.000 2.412 0.000) 2.412 2.932 ( 0.000 1.810 0.000) 1.810 2.958 ( 0.000 2.561 0.000) 2.561 3.106 ( 0.000 9.340 0.000) 9.340 3.214 ( 0.000 -4.243 0.000) 4.243 3.248 ( 0.000 -1.331 0.000) 1.331 3.374 ( 0.000 -14.455 0.000) 14.455 3.569 ( 0.000 -0.782 0.000) 0.782 3.707 ( 0.000 -0.106 0.000) 0.106 3.741 ( 0.000 -12.838 0.000) 12.838 4.081 ( 0.000 1.584 0.000) 1.584 4.179 ( 0.000 -12.313 0.000) 12.313 4.237 ( 0.000 -6.080 0.000) 6.080 4.968 ( 0.000 2.198 0.000) 2.198 5.313 ( 0.000 2.883 0.000) 2.883 5.394 ( 0.000 -5.068 0.000) 5.068 5.569 ( 0.000 -3.167 0.000) 3.167 8.988 ( 0.000 12.019 0.000) 12.019 9.001 ( 0.000 12.818 0.000) 12.818 10.078 ( 0.000 -13.855 0.000) 13.855 10.085 ( 0.000 -13.107 0.000) 13.107 11.712 ( 0.000 12.936 0.000) 12.936 11.858 ( 0.000 9.757 0.000) 9.757 12.592 ( 0.000 -7.913 0.000) 7.913 12.613 ( 0.000 -9.174 0.000) 9.174======================= Grid point 16 (11/90) =======================q-point: ( 0.20 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.865 ( 5.382 11.756 0.000) 12.929 1.258 ( 1.567 25.057 0.000) 25.106 1.392 ( -3.122 16.056 0.000) 16.357 1.420 ( -12.022 3.007 0.000) 12.392 1.654 ( 9.331 -5.638 0.000) 10.902 1.796 ( 6.584 -2.417 0.000) 7.014 2.049 ( 5.989 25.052 0.000) 25.758 2.433 ( -2.165 9.265 0.000) 9.514 2.680 ( 2.669 1.606 0.000) 3.115 2.740 ( 0.797 2.374 0.000) 2.505 2.828 ( 1.771 -0.227 0.000) 1.786 2.855 ( -0.800 2.472 0.000) 2.598 2.942 ( 1.253 0.370 0.000) 1.307 2.959 ( 0.100 2.805 0.000) 2.807 3.069 ( -3.222 6.218 0.000) 7.003 3.193 ( -5.624 -6.113 0.000) 8.306 3.239 ( 2.348 -0.924 0.000) 2.523 3.363 ( -0.845 -6.031 0.000) 6.090 3.579 ( 1.337 -1.400 0.000) 1.936 3.702 ( -0.519 -2.556 0.000) 2.608 3.728 ( -1.104 -11.471 0.000) 11.524 4.001 ( -7.817 0.307 0.000) 7.823 4.178 ( -0.002 -12.254 0.000) 12.254 4.225 ( -1.476 -7.673 0.000) 7.813 4.993 ( 3.148 3.755 0.000) 4.899 5.280 ( -3.351 3.504 0.000) 4.848 5.456 ( 5.496 -5.411 0.000) 7.712 5.586 ( 1.340 -3.944 0.000) 4.165 8.991 ( 0.350 12.006 0.000) 12.011 9.002 ( 0.082 12.632 0.000) 12.632 10.079 ( 0.057 -13.791 0.000) 13.792 10.084 ( -0.060 -13.176 0.000) 13.176 11.720 ( 0.862 12.811 0.000) 12.840 11.837 ( -2.077 10.304 0.000) 10.511 12.597 ( 0.443 -8.140 0.000) 8.152 12.613 ( 0.005 -9.123 0.000) 9.123======================= Grid point 17 (12/90) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.003 ( 9.108 9.700 0.000) 13.306 1.198 ( -11.437 6.421 0.000) 13.116 1.296 ( 2.342 22.673 0.000) 22.794 1.341 ( -2.502 19.428 0.000) 19.588 1.812 ( 6.357 -5.827 0.000) 8.623 1.867 ( 0.621 -4.003 0.000) 4.051 2.199 ( 9.289 19.864 0.000) 21.929 2.356 ( -6.487 13.092 0.000) 14.611 2.743 ( 3.416 2.910 0.000) 4.488 2.762 ( 1.248 4.245 0.000) 4.424 2.832 ( -1.356 1.031 0.000) 1.704 2.835 ( -1.101 -1.052 0.000) 1.523 2.965 ( 0.679 2.652 0.000) 2.738 2.974 ( 1.139 -2.772 0.000) 2.997 3.017 ( -0.833 3.338 0.000) 3.440 3.075 ( -5.706 -6.028 0.000) 8.300 3.296 ( 3.364 1.562 0.000) 3.709 3.343 ( -1.568 0.508 0.000) 1.648 3.633 ( 4.561 -4.362 0.000) 6.311 3.688 ( -1.053 -7.112 0.000) 7.190 3.718 ( 0.746 -6.589 0.000) 6.631 3.823 ( -9.812 -0.335 0.000) 9.818 4.181 ( 0.354 -11.869 0.000) 11.874 4.195 ( -1.273 -10.493 0.000) 10.570 5.083 ( 5.992 5.055 0.000) 7.839 5.195 ( -5.530 4.613 0.000) 7.201 5.554 ( 4.145 -5.635 0.000) 6.995 5.598 ( -0.574 -5.134 0.000) 5.166 8.999 ( 0.351 12.046 0.000) 12.051 9.003 ( -0.082 12.272 0.000) 12.272 10.081 ( 0.100 -13.610 0.000) 13.610 10.083 ( -0.101 -13.368 0.000) 13.369 11.746 ( 1.936 12.345 0.000) 12.496 11.790 ( -2.677 11.425 0.000) 11.735 12.606 ( 0.440 -8.586 0.000) 8.598 12.612 ( -0.172 -8.941 0.000) 8.943======================= Grid point 20 (13/90) =======================q-point: ( 0.00 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.019 ( 0.000 9.715 0.000) 9.715 1.369 ( 0.000 -8.721 0.000) 8.721 1.570 ( 0.000 0.533 0.000) 0.533 1.634 ( 0.000 -2.031 0.000) 2.031 1.774 ( 0.000 25.854 0.000) 25.854 1.871 ( 0.000 24.292 0.000) 24.292 2.377 ( 0.000 11.189 0.000) 11.189 2.548 ( 0.000 -2.815 0.000) 2.815 2.695 ( 0.000 2.448 0.000) 2.448 2.765 ( 0.000 1.113 0.000) 1.113 2.798 ( 0.000 -0.420 0.000) 0.420 2.872 ( 0.000 -7.207 0.000) 7.207 2.923 ( 0.000 -2.053 0.000) 2.053 2.989 ( 0.000 4.538 0.000) 4.538 3.103 ( 0.000 -7.000 0.000) 7.000 3.198 ( 0.000 -3.768 0.000) 3.768 3.212 ( 0.000 2.790 0.000) 2.790 3.317 ( 0.000 12.623 0.000) 12.623 3.543 ( 0.000 -2.048 0.000) 2.048 3.543 ( 0.000 -5.813 0.000) 5.813 3.618 ( 0.000 -9.097 0.000) 9.097 3.913 ( 0.000 -15.145 0.000) 15.145 4.113 ( 0.000 1.577 0.000) 1.577 4.160 ( 0.000 -2.039 0.000) 2.039 5.042 ( 0.000 5.293 0.000) 5.293 5.284 ( 0.000 -6.259 0.000) 6.259 5.373 ( 0.000 3.313 0.000) 3.313 5.505 ( 0.000 -3.449 0.000) 3.449 9.238 ( 0.000 13.979 0.000) 13.979 9.265 ( 0.000 14.415 0.000) 14.415 9.804 ( 0.000 -14.740 0.000) 14.740 9.823 ( 0.000 -14.110 0.000) 14.110 11.958 ( 0.000 12.690 0.000) 12.690 12.048 ( 0.000 10.029 0.000) 10.029 12.419 ( 0.000 -10.941 0.000) 10.941 12.426 ( 0.000 -9.288 0.000) 9.288======================= Grid point 21 (14/90) =======================q-point: ( 0.20 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 130Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.076 ( 5.609 10.426 0.000) 11.839 1.446 ( 7.372 -8.119 0.000) 10.966 1.477 ( -6.697 4.221 0.000) 7.916 1.700 ( 3.565 -5.623 0.000) 6.657 1.766 ( -0.695 25.856 0.000) 25.865 1.857 ( -1.355 23.123 0.000) 23.163 2.403 ( 2.573 8.905 0.000) 9.269 2.540 ( -0.893 -2.830 0.000) 2.967 2.708 ( 1.363 1.202 0.000) 1.818 2.775 ( 1.296 0.562 0.000) 1.412 2.807 ( 0.138 -2.378 0.000) 2.382 2.874 ( 0.155 -8.136 0.000) 8.137 2.929 ( 0.718 0.217 0.000) 0.750 2.989 ( -0.164 6.426 0.000) 6.428 3.096 ( -0.585 -3.531 0.000) 3.580 3.113 ( -4.496 2.182 0.000) 4.998 3.284 ( 3.480 -1.154 0.000) 3.666 3.323 ( 0.700 9.896 0.000) 9.921 3.518 ( -0.984 -4.258 0.000) 4.370 3.581 ( 2.793 -2.813 0.000) 3.964 3.610 ( -1.055 -8.259 0.000) 8.327 3.915 ( 0.321 -14.893 0.000) 14.897 4.016 ( -8.925 1.288 0.000) 9.018 4.106 ( -5.542 -4.310 0.000) 7.021 5.090 ( 4.746 6.092 0.000) 7.722 5.343 ( 5.316 -6.340 0.000) 8.274 5.353 ( -2.130 4.014 0.000) 4.544 5.510 ( 0.228 -4.028 0.000) 4.035 9.241 ( 0.335 13.952 0.000) 13.956 9.263 ( -0.196 14.309 0.000) 14.311 9.805 ( 0.164 -14.690 0.000) 14.691 9.821 ( -0.217 -14.183 0.000) 14.185 11.963 ( 0.573 12.564 0.000) 12.577 12.036 ( -1.231 10.423 0.000) 10.496 12.421 ( 0.147 -10.866 0.000) 10.867 12.426 ( 0.018 -9.540 0.000) 9.540======================= Grid point 22 (15/90) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 130Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.203 ( 7.467 10.950 0.000) 13.254 1.344 ( -7.421 8.833 0.000) 11.536 1.596 ( 7.491 -5.401 0.000) 9.235 1.701 ( -3.454 -2.086 0.000) 4.035 1.785 ( 2.452 18.091 0.000) 18.257 1.826 ( -1.861 19.761 0.000) 19.848 2.461 ( 3.175 3.226 0.000) 4.526 2.512 ( -2.171 -1.571 0.000) 2.680 2.743 ( 2.263 -1.820 0.000) 2.904 2.786 ( -2.094 -4.295 0.000) 4.778 2.816 ( 2.940 -2.133 0.000) 3.632 2.866 ( -1.606 -8.871 0.000) 9.015 2.945 ( 0.853 5.896 0.000) 5.957 2.969 ( -1.803 11.388 0.000) 11.530 3.067 ( -0.079 3.299 0.000) 3.300 3.082 ( -0.973 1.968 0.000) 2.195 3.334 ( 1.757 -0.127 0.000) 1.761 3.343 ( 0.847 3.943 0.000) 4.033 3.521 ( 1.777 -4.655 0.000) 4.983 3.573 ( -2.862 -6.084 0.000) 6.723 3.662 ( 6.353 -0.678 0.000) 6.389 3.824 ( -10.459 0.741 0.000) 10.485 3.933 ( 1.858 -13.452 0.000) 13.580 3.996 ( -5.090 -9.349 0.000) 10.645 5.196 ( 5.895 6.393 0.000) 8.696 5.293 ( -4.287 5.421 0.000) 6.911 5.443 ( 4.548 -6.051 0.000) 7.569 5.500 ( -1.599 -5.161 0.000) 5.403 9.249 ( 0.466 13.953 0.000) 13.961 9.257 ( -0.378 14.092 0.000) 14.098 9.809 ( 0.301 -14.553 0.000) 14.556 9.816 ( -0.334 -14.360 0.000) 14.364 11.980 ( 1.236 12.115 0.000) 12.178 12.008 ( -1.640 11.304 0.000) 11.422 12.424 ( 0.168 -10.593 0.000) 10.595 12.426 ( -0.069 -10.093 0.000) 10.094======================= Grid point 25 (16/90) =======================q-point: ( 0.00 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.198 ( 0.000 -9.095 0.000) 9.095 1.198 ( 0.000 9.095 0.000) 9.095 1.590 ( 0.000 -2.000 0.000) 2.000 1.590 ( 0.000 2.000 0.000) 2.000 2.266 ( 0.000 -23.343 0.000) 23.343 2.266 ( 0.000 23.343 0.000) 23.343 2.300 ( 0.000 -17.564 0.000) 17.564 2.300 ( 0.000 17.564 0.000) 17.564 2.749 ( 0.000 -3.606 0.000) 3.606 2.749 ( 0.000 3.606 0.000) 3.606 2.784 ( 0.000 -1.055 0.000) 1.055 2.784 ( 0.000 1.055 0.000) 1.055 2.963 ( 0.000 -6.528 0.000) 6.528 2.963 ( 0.000 6.528 0.000) 6.528 3.107 ( 0.000 -5.719 0.000) 5.719 3.107 ( 0.000 5.719 0.000) 5.719 3.395 ( 0.000 -12.741 0.000) 12.741 3.395 ( 0.000 12.741 0.000) 12.741 3.495 ( 0.000 -2.802 0.000) 2.802 3.495 ( 0.000 2.802 0.000) 2.802 3.616 ( 0.000 -14.633 0.000) 14.633 3.616 ( 0.000 14.633 0.000) 14.633 4.137 ( 0.000 -0.957 0.000) 0.957 4.137 ( 0.000 0.957 0.000) 0.957 5.159 ( 0.000 -6.589 0.000) 6.589 5.159 ( 0.000 6.589 0.000) 6.589 5.438 ( 0.000 -3.492 0.000) 3.492 5.438 ( 0.000 3.492 0.000) 3.492 9.517 ( 0.000 -14.931 0.000) 14.931 9.517 ( 0.000 14.931 0.000) 14.931 9.546 ( 0.000 -14.701 0.000) 14.701 9.546 ( 0.000 14.701 0.000) 14.701 12.197 ( 0.000 -12.131 0.000) 12.131 12.197 ( 0.000 12.131 0.000) 12.131 12.241 ( 0.000 -9.940 0.000) 9.940 12.241 ( 0.000 9.940 0.000) 9.940======================= Grid point 27 (17/90) =======================q-point: ( 0.20 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.270 ( 6.905 -9.790 0.000) 11.981 1.270 ( 6.905 9.790 0.000) 11.981 1.578 ( -1.454 -6.117 0.000) 6.288 1.578 ( -1.454 6.117 0.000) 6.288 2.255 ( -0.991 -23.198 0.000) 23.219 2.255 ( -0.991 23.198 0.000) 23.219 2.285 ( -1.488 -18.596 0.000) 18.656 2.285 ( -1.488 18.596 0.000) 18.656 2.753 ( 0.366 -3.546 0.000) 3.564 2.753 ( 0.366 3.546 0.000) 3.564 2.777 ( -0.513 -1.148 0.000) 1.257 2.777 ( -0.513 1.148 0.000) 1.257 2.999 ( 3.381 -5.613 0.000) 6.552 2.999 ( 3.381 5.613 0.000) 6.552 3.109 ( 0.180 -4.122 0.000) 4.126 3.109 ( 0.180 4.122 0.000) 4.126 3.401 ( 0.592 -11.765 0.000) 11.780 3.401 ( 0.592 11.765 0.000) 11.780 3.479 ( -1.608 -2.269 0.000) 2.781 3.479 ( -1.608 2.269 0.000) 2.781 3.636 ( 2.299 -11.975 0.000) 12.194 3.636 ( 2.299 11.975 0.000) 12.194 4.049 ( -8.460 -2.156 0.000) 8.730 4.049 ( -8.460 2.156 0.000) 8.730 5.216 ( 5.276 -6.817 0.000) 8.621 5.216 ( 5.276 6.817 0.000) 8.621 5.431 ( -0.880 -4.135 0.000) 4.227 5.431 ( -0.880 4.135 0.000) 4.227 9.520 ( 0.264 -14.879 0.000) 14.882 9.520 ( 0.264 14.879 0.000) 14.882 9.543 ( -0.296 -14.698 0.000) 14.701 9.543 ( -0.296 14.699 0.000) 14.701 12.200 ( 0.332 -12.037 0.000) 12.042 12.200 ( 0.332 12.037 0.000) 12.042 12.235 ( -0.537 -10.274 0.000) 10.288 12.235 ( -0.537 10.274 0.000) 10.288======================= Grid point 29 (18/90) =======================q-point: ( 0.40 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( 7.535 -10.831 0.000) 13.195 1.415 ( 7.535 10.831 0.000) 13.195 1.527 ( -4.267 -9.968 0.000) 10.842 1.527 ( -4.267 9.968 0.000) 10.842 2.241 ( -0.171 -22.302 0.000) 22.303 2.241 ( -0.171 22.302 0.000) 22.303 2.254 ( -1.481 -20.549 0.000) 20.602 2.254 ( -1.481 20.549 0.000) 20.602 2.761 ( 0.473 -3.147 0.000) 3.182 2.761 ( 0.473 3.147 0.000) 3.182 2.769 ( -0.395 -2.139 0.000) 2.175 2.769 ( -0.395 2.139 0.000) 2.175 3.067 ( 3.209 -3.908 0.000) 5.057 3.067 ( 3.209 3.908 0.000) 5.057 3.105 ( -0.917 -0.964 0.000) 1.331 3.105 ( -0.917 0.964 0.000) 1.331 3.417 ( 1.164 -8.953 0.000) 9.028 3.417 ( 1.164 8.953 0.000) 9.028 3.445 ( -1.775 -5.017 0.000) 5.322 3.445 ( -1.775 5.017 0.000) 5.322 3.713 ( 6.150 -7.506 0.000) 9.703 3.713 ( 6.150 7.506 0.000) 9.703 3.867 ( -9.871 -4.116 0.000) 10.694 3.867 ( -9.871 4.116 0.000) 10.694 5.321 ( 5.266 -6.557 0.000) 8.410 5.321 ( 5.266 6.557 0.000) 8.410 5.398 ( -2.867 -5.469 0.000) 6.174 5.398 ( -2.867 5.469 0.000) 6.174 9.527 ( 0.446 -14.777 0.000) 14.783 9.527 ( 0.446 14.777 0.000) 14.783 9.536 ( -0.465 -14.711 0.000) 14.718 9.536 ( -0.465 14.711 0.000) 14.718 12.209 ( 0.637 -11.682 0.000) 11.699 12.209 ( 0.637 11.682 0.000) 11.699 12.223 ( -0.764 -11.014 0.000) 11.041 12.223 ( -0.764 11.014 0.000) 11.041======================= Grid point 55 (19/90) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.358 ( 0.000 0.000 16.935) 16.935 0.397 ( 0.000 0.000 19.015) 19.015 0.579 ( 0.000 0.000 28.058) 28.058 0.779 ( 0.000 0.000 4.787) 4.787 1.141 ( 0.000 0.000 -6.116) 6.116 1.779 ( 0.000 0.000 -5.925) 5.925 1.924 ( 0.000 0.000 -3.867) 3.867 2.515 ( 0.000 0.000 -5.861) 5.861 2.625 ( 0.000 0.000 -0.632) 0.632 2.637 ( 0.000 0.000 -0.310) 0.310 2.711 ( 0.000 0.000 -0.142) 0.142 2.818 ( 0.000 0.000 -4.160) 4.160 2.849 ( 0.000 0.000 -0.066) 0.066 2.936 ( 0.000 0.000 8.044) 8.044 2.936 ( 0.000 0.000 0.052) 0.052 3.166 ( 0.000 0.000 -2.447) 2.447 3.448 ( 0.000 0.000 10.639) 10.639 3.581 ( 0.000 0.000 -4.324) 4.324 3.702 ( 0.000 0.000 -3.775) 3.775 3.829 ( 0.000 0.000 0.635) 0.635 3.871 ( 0.000 0.000 0.417) 0.417 4.014 ( 0.000 0.000 1.463) 1.463 4.544 ( 0.000 0.000 -0.141) 0.141 4.589 ( 0.000 0.000 -0.984) 0.984 5.009 ( 0.000 0.000 -3.376) 3.376 5.185 ( 0.000 0.000 -3.218) 3.218 5.681 ( 0.000 0.000 0.360) 0.360 5.906 ( 0.000 0.000 -1.104) 1.104 8.558 ( 0.000 0.000 -0.281) 0.281 8.579 ( 0.000 0.000 -0.464) 0.464 10.613 ( 0.000 0.000 1.669) 1.669 10.675 ( 0.000 0.000 0.298) 0.298 11.089 ( 0.000 0.000 0.298) 0.298 11.093 ( 0.000 0.000 0.268) 0.268 12.854 ( 0.000 0.000 1.267) 1.267 13.096 ( 0.000 0.000 -1.451) 1.451======================= Grid point 56 (20/90) =======================q-point: ( 0.20 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.247 ( 1.367 0.000 12.145) 12.222 0.419 ( 5.883 0.000 13.833) 15.032 0.751 ( -2.982 0.000 5.206) 6.000 0.901 ( 21.479 0.000 20.922) 29.985 1.067 ( -9.793 0.000 -6.795) 11.920 1.824 ( 3.470 0.000 -5.558) 6.552 1.866 ( -1.746 0.000 -3.354) 3.781 2.486 ( -7.085 0.000 -5.180) 8.777 2.628 ( 0.326 0.000 -0.676) 0.750 2.641 ( 0.276 0.000 -0.334) 0.433 2.716 ( 0.640 0.000 0.010) 0.640 2.815 ( -2.557 0.000 0.362) 2.583 2.819 ( 3.995 0.000 -1.862) 4.407 2.947 ( 1.173 0.000 4.074) 4.240 2.981 ( 3.598 0.000 -0.602) 3.648 3.152 ( -1.530 0.000 -2.317) 2.777 3.366 ( -1.684 0.000 9.433) 9.582 3.598 ( -8.182 0.000 -0.543) 8.200 3.686 ( 5.448 0.000 0.496) 5.471 3.833 ( 0.502 0.000 0.597) 0.780 3.868 ( -0.347 0.000 0.424) 0.548 4.045 ( -0.589 0.000 2.390) 2.461 4.547 ( -0.048 0.000 0.312) 0.316 4.569 ( -0.686 0.000 0.486) 0.841 4.986 ( -3.557 0.000 -2.057) 4.108 5.125 ( -2.831 0.000 -4.637) 5.433 5.696 ( 5.737 0.000 1.159) 5.853 6.016 ( 3.163 0.000 -8.941) 9.484 8.560 ( 0.216 0.000 -0.298) 0.368 8.577 ( -0.207 0.000 -0.446) 0.491 10.620 ( 0.769 0.000 1.675) 1.843 10.678 ( -0.216 0.000 0.694) 0.727 11.090 ( 0.078 0.000 0.288) 0.299 11.093 ( -0.006 0.000 0.265) 0.265 12.877 ( 1.935 0.000 0.111) 1.938 13.031 ( -4.475 0.000 1.739) 4.802======================= Grid point 57 (21/90) =======================q-point: ( 0.40 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.476 ( 17.270 0.000 -7.114) 18.678 0.547 ( 7.128 0.000 9.426) 11.818 0.669 ( -5.623 0.000 6.620) 8.686 0.801 ( -16.604 0.000 -8.239) 18.536 1.304 ( 20.295 0.000 15.137) 25.318 1.640 ( -15.008 0.000 6.946) 16.537 2.073 ( 13.480 0.000 -9.342) 16.401 2.304 ( -11.080 0.000 -5.597) 12.414 2.636 ( 0.482 0.000 -0.648) 0.808 2.643 ( -0.149 0.000 -0.492) 0.514 2.736 ( 1.459 0.000 0.343) 1.499 2.770 ( -2.155 0.000 0.531) 2.219 2.911 ( 4.364 0.000 -2.720) 5.142 2.962 ( -0.622 0.000 -1.059) 1.228 3.050 ( 3.618 0.000 -1.364) 3.867 3.111 ( -2.789 0.000 -1.947) 3.401 3.383 ( 2.586 0.000 7.150) 7.603 3.459 ( -5.870 0.000 4.117) 7.170 3.797 ( 7.198 0.000 3.417) 7.968 3.845 ( 0.720 0.000 0.518) 0.887 3.858 ( -0.625 0.000 0.454) 0.773 3.951 ( -8.222 0.000 4.287) 9.273 4.549 ( 0.487 0.000 0.767) 0.909 4.561 ( -0.622 0.000 0.727) 0.957 4.973 ( 2.859 0.000 -3.641) 4.629 5.056 ( -4.783 0.000 -4.349) 6.464 5.848 ( 8.825 0.000 -3.307) 9.424 5.987 ( -5.296 0.000 -6.540) 8.415 8.565 ( 0.345 0.000 -0.342) 0.486 8.572 ( -0.340 0.000 -0.398) 0.523 10.640 ( 1.267 0.000 1.665) 2.093 10.664 ( -1.131 0.000 1.438) 1.829 11.091 ( 0.091 0.000 0.271) 0.286 11.093 ( -0.046 0.000 0.263) 0.267 12.916 ( 2.249 0.000 0.065) 2.250 12.963 ( -2.883 0.000 1.138) 3.099======================= Grid point 60 (22/90) =======================q-point: ( 0.00 0.10 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.424 ( 0.000 4.283 13.354) 14.024 0.433 ( 0.000 10.091 10.713) 14.717 0.942 ( 0.000 28.593 16.319) 32.922 1.006 ( 0.000 15.988 0.941) 16.016 1.162 ( 0.000 5.818 -1.545) 6.019 1.700 ( 0.000 -5.901 -6.404) 8.708 1.883 ( 0.000 -3.866 -2.441) 4.572 2.441 ( 0.000 -5.439 -3.132) 6.276 2.649 ( 0.000 0.926 -0.350) 0.990 2.679 ( 0.000 3.866 -2.687) 4.708 2.758 ( 0.000 2.904 -0.246) 2.914 2.835 ( 0.000 2.422 -1.096) 2.658 2.871 ( 0.000 1.952 0.557) 2.030 2.923 ( 0.000 -1.219 6.554) 6.667 2.952 ( 0.000 -3.084 6.571) 7.258 3.175 ( 0.000 0.476 -3.873) 3.902 3.196 ( 0.000 -2.410 11.255) 11.510 3.566 ( 0.000 -1.385 -3.495) 3.760 3.639 ( 0.000 -2.186 -1.486) 2.643 3.835 ( 0.000 -3.692 2.877) 4.680 4.006 ( 0.000 2.390 -6.757) 7.167 4.016 ( 0.000 0.101 -0.967) 0.972 4.502 ( 0.000 -6.350 0.308) 6.357 4.502 ( 0.000 -4.344 -0.145) 4.346 4.984 ( 0.000 -2.201 -2.572) 3.385 5.180 ( 0.000 0.517 -3.660) 3.696 5.666 ( 0.000 -9.627 7.597) 12.263 5.667 ( 0.000 -1.420 0.372) 1.468 8.632 ( 0.000 5.414 -0.363) 5.426 8.637 ( 0.000 6.401 0.647) 6.433 10.523 ( 0.000 -8.168 0.901) 8.218 10.557 ( 0.000 -10.092 0.359) 10.098 11.222 ( 0.000 10.970 -0.102) 10.971 11.388 ( 0.000 15.259 -8.232) 17.337 12.823 ( 0.000 -3.211 1.139) 3.407 12.940 ( 0.000 -8.755 3.334) 9.369======================= Grid point 61 (23/90) =======================q-point: ( 0.20 0.10 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.383 ( 5.676 14.148 1.869) 15.358 0.625 ( 9.973 9.296 12.444) 18.459 0.974 ( -3.398 15.701 1.871) 16.173 1.025 ( 2.760 12.571 7.007) 14.654 1.126 ( 1.608 13.643 5.799) 14.911 1.769 ( 4.168 -5.030 -6.063) 8.912 1.838 ( -1.480 -2.488 -2.920) 4.112 2.393 ( -5.841 -6.194 -3.716) 9.289 2.649 ( 0.028 0.864 -0.408) 0.956 2.663 ( -1.015 2.616 -1.846) 3.359 2.779 ( -0.198 4.703 0.959) 4.804 2.820 ( 2.756 0.171 -0.084) 2.762 2.846 ( -1.596 2.795 0.840) 3.327 2.921 ( 0.639 -1.214 2.710) 3.038 3.035 ( 4.737 0.665 1.455) 5.000 3.170 ( -0.115 2.092 -1.754) 2.733 3.251 ( 4.350 -4.981 10.433) 12.353 3.516 ( -5.608 -3.288 -0.572) 6.526 3.643 ( 2.050 -1.702 -0.015) 2.665 3.842 ( 0.204 -2.875 1.168) 3.110 3.919 ( -3.901 1.640 -3.029) 5.204 4.049 ( -1.878 -1.102 -0.731) 2.297 4.498 ( -0.047 -5.068 0.404) 5.085 4.508 ( 0.293 -5.146 -0.031) 5.154 4.959 ( -1.740 -1.739 -1.733) 3.009 5.135 ( -3.501 1.307 -4.205) 5.625 5.666 ( 4.667 -3.015 1.854) 5.857 5.805 ( 6.456 -11.129 -0.423) 12.873 8.630 ( 0.044 5.989 -0.099) 5.990 8.642 ( 0.205 6.217 -0.007) 6.220 10.523 ( 0.168 -8.355 1.027) 8.419 10.555 ( -0.292 -10.134 0.587) 10.155 11.226 ( 0.506 11.284 -0.137) 11.296 11.344 ( -3.699 15.715 -4.898) 16.871 12.839 ( 1.490 -3.710 0.489) 4.028 12.928 ( -1.184 -7.371 2.568) 7.895======================= Grid point 62 (24/90) =======================q-point: ( 0.40 0.10 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.580 ( 13.060 10.671 -4.448) 17.442 0.774 ( 2.694 14.057 6.720) 15.812 0.845 ( -6.657 8.458 -1.223) 10.833 0.930 ( -6.621 18.559 4.912) 20.308 1.356 ( 15.907 7.980 10.588) 20.708 1.632 ( -12.606 0.594 4.530) 13.408 2.014 ( 12.642 -5.217 -9.516) 16.661 2.234 ( -10.491 -5.666 -6.759) 13.706 2.650 ( 0.178 1.182 -0.777) 1.426 2.654 ( -0.203 1.283 -0.859) 1.557 2.783 ( 0.977 4.130 1.333) 4.449 2.810 ( -1.759 3.599 0.759) 4.077 2.890 ( 3.184 -1.392 -1.185) 3.672 2.928 ( -0.554 -2.262 -0.342) 2.354 3.108 ( 3.315 3.112 -1.563) 4.808 3.158 ( -1.624 3.927 -1.582) 4.534 3.330 ( 3.897 -4.130 9.732) 11.268 3.407 ( -4.944 -3.101 6.059) 8.413 3.724 ( 6.299 -3.366 0.844) 7.192 3.825 ( -2.726 -2.408 -0.076) 3.638 3.884 ( 0.287 -0.401 -0.739) 0.888 3.949 ( -6.824 -1.921 0.920) 7.148 4.502 ( 0.358 -4.795 0.289) 4.817 4.508 ( -0.240 -5.131 0.184) 5.140 4.971 ( 3.299 0.200 -2.591) 4.199 5.056 ( -4.914 0.663 -3.632) 6.147 5.781 ( 6.127 -5.710 -1.617) 8.530 5.855 ( -1.136 -9.531 -2.614) 9.948 8.634 ( 0.395 6.342 -0.263) 6.359 8.642 ( -0.279 6.445 -0.289) 6.457 10.531 ( 0.691 -9.062 1.100) 9.154 10.545 ( -0.721 -9.795 0.936) 9.866 11.243 ( 1.369 12.380 -0.401) 12.462 11.281 ( -2.739 14.305 -1.544) 14.647 12.870 ( 1.702 -4.447 0.347) 4.774 12.901 ( -1.580 -5.525 1.223) 5.875======================= Grid point 65 (25/90) =======================q-point: ( 0.00 0.20 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.576 ( 0.000 10.860 3.799) 11.505 0.723 ( 0.000 19.269 -1.322) 19.315 1.163 ( 0.000 7.857 -4.068) 8.848 1.461 ( 0.000 15.970 -0.779) 15.989 1.485 ( 0.000 18.652 6.229) 19.665 1.616 ( 0.000 2.799 0.723) 2.891 1.812 ( 0.000 -0.478 2.737) 2.778 2.362 ( 0.000 -1.430 -2.121) 2.558 2.664 ( 0.000 0.631 0.197) 0.661 2.752 ( 0.000 3.617 -2.862) 4.613 2.785 ( 0.000 0.347 5.734) 5.745 2.884 ( 0.000 -1.570 4.302) 4.579 2.896 ( 0.000 1.168 5.122) 5.253 2.924 ( 0.000 2.368 1.030) 2.582 2.936 ( 0.000 5.899 -1.663) 6.129 3.162 ( 0.000 -2.529 -6.609) 7.076 3.246 ( 0.000 2.433 1.111) 2.674 3.529 ( 0.000 -2.587 -2.433) 3.552 3.616 ( 0.000 -0.505 -5.094) 5.119 3.733 ( 0.000 -6.627 5.776) 8.791 3.957 ( 0.000 -5.743 -0.711) 5.787 4.018 ( 0.000 0.274 -3.315) 3.326 4.371 ( 0.000 -7.312 -0.034) 7.312 4.380 ( 0.000 -8.357 -0.012) 8.357 4.950 ( 0.000 -0.755 -1.066) 1.306 5.209 ( 0.000 2.332 -4.096) 4.714 5.539 ( 0.000 -5.275 4.409) 6.875 5.629 ( 0.000 -2.532 0.375) 2.559 8.780 ( 0.000 9.791 -0.235) 9.794 8.789 ( 0.000 9.336 0.760) 9.367 10.327 ( 0.000 -11.736 0.376) 11.742 10.336 ( 0.000 -12.618 0.286) 12.622 11.456 ( 0.000 12.854 -0.543) 12.866 11.628 ( 0.000 11.044 -4.192) 11.813 12.734 ( 0.000 -6.021 0.807) 6.075 12.786 ( 0.000 -8.073 1.371) 8.188======================= Grid point 66 (26/90) =======================q-point: ( 0.20 0.20 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( 9.727 12.956 2.722) 16.428 0.789 ( 6.990 14.299 2.049) 16.047 1.114 ( -4.618 9.259 -2.840) 10.729 1.402 ( -8.076 13.103 7.824) 17.266 1.535 ( 6.587 20.630 0.722) 21.668 1.679 ( 6.042 -1.336 -3.601) 7.159 1.822 ( 1.153 4.174 0.333) 4.343 2.310 ( -5.681 -1.070 -3.715) 6.872 2.666 ( 0.298 0.889 -0.013) 0.938 2.721 ( -2.022 3.386 -1.577) 4.247 2.819 ( 2.436 -0.260 3.198) 4.029 2.863 ( -0.019 2.914 1.645) 3.346 2.907 ( -1.037 1.532 1.905) 2.656 2.925 ( -0.977 4.024 -1.760) 4.499 2.993 ( 6.446 -1.992 5.711) 8.839 3.192 ( 3.401 -1.545 -2.768) 4.649 3.242 ( -0.623 1.639 0.694) 1.886 3.490 ( -4.221 -0.496 1.064) 4.381 3.612 ( 0.903 -1.478 -0.996) 1.998 3.753 ( 1.419 -6.325 1.005) 6.560 3.894 ( -4.565 -4.246 -2.221) 6.618 3.995 ( -4.396 -2.998 -1.760) 5.605 4.373 ( 0.144 -7.578 -0.133) 7.580 4.379 ( -0.106 -8.462 -0.041) 8.462 4.947 ( 0.679 0.769 -0.616) 1.197 5.177 ( -3.319 2.919 -3.705) 5.768 5.585 ( 4.292 -5.117 2.384) 7.091 5.667 ( 3.042 -4.709 0.059) 5.607 8.782 ( 0.258 9.722 -0.206) 9.728 8.794 ( 0.283 9.356 0.488) 9.373 10.326 ( 0.016 -11.722 0.384) 11.728 10.335 ( -0.117 -12.531 0.316) 12.535 11.464 ( 0.911 12.908 -0.611) 12.954 11.600 ( -2.660 11.760 -3.356) 12.515 12.742 ( 0.798 -6.330 0.617) 6.410 12.784 ( -0.282 -7.912 1.173) 8.003======================= Grid point 67 (27/90) =======================q-point: ( 0.40 0.20 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.861 ( 8.424 17.704 -1.370) 19.653 0.978 ( 10.913 6.223 9.035) 15.474 1.007 ( -5.429 12.695 -1.246) 13.864 1.211 ( -11.761 7.061 9.976) 16.962 1.662 ( 6.163 19.636 0.574) 20.588 1.742 ( -1.607 9.088 -2.623) 9.594 1.924 ( 10.989 -0.814 -7.234) 13.181 2.148 ( -11.277 -1.125 -7.220) 13.438 2.675 ( 0.676 1.520 -0.592) 1.766 2.691 ( -1.141 2.468 -1.297) 3.013 2.856 ( 1.447 0.684 2.503) 2.971 2.877 ( 0.964 0.907 0.605) 1.456 2.883 ( -0.975 3.223 0.960) 3.501 2.904 ( -1.252 1.780 -1.828) 2.843 3.113 ( 6.049 -1.873 3.719) 7.344 3.207 ( -3.507 -0.230 1.187) 3.709 3.287 ( 5.999 0.363 4.529) 7.526 3.394 ( -5.482 1.080 6.978) 8.939 3.675 ( 6.142 -2.198 -0.781) 6.570 3.773 ( 0.133 -4.031 -2.535) 4.764 3.824 ( -2.682 -5.052 -1.989) 6.055 3.856 ( -8.360 -6.406 -1.195) 10.600 4.375 ( 0.078 -8.140 -0.170) 8.143 4.377 ( -0.120 -8.478 -0.112) 8.480 4.998 ( 4.527 2.757 -1.219) 5.439 5.094 ( -5.205 3.236 -2.549) 6.638 5.667 ( 3.721 -5.814 0.034) 6.903 5.703 ( 0.175 -6.335 -0.475) 6.355 8.789 ( 0.461 9.595 -0.179) 9.608 8.795 ( -0.136 9.442 0.084) 9.443 10.328 ( 0.145 -11.878 0.390) 11.885 10.331 ( -0.200 -12.238 0.365) 12.245 11.492 ( 2.116 12.978 -0.954) 13.184 11.543 ( -3.133 12.710 -1.888) 13.226 12.759 ( 0.957 -6.921 0.486) 7.004 12.775 ( -0.666 -7.485 0.751) 7.552======================= Grid point 70 (28/90) =======================q-point: ( 0.00 0.30 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.797 ( 0.000 11.392 -1.028) 11.439 1.145 ( 0.000 23.868 -7.443) 25.001 1.416 ( 0.000 18.571 -2.093) 18.689 1.449 ( 0.000 -4.254 -6.530) 7.793 1.644 ( 0.000 -3.443 0.384) 3.464 1.709 ( 0.000 4.079 6.767) 7.901 2.117 ( 0.000 22.423 9.365) 24.300 2.430 ( 0.000 7.681 -2.858) 8.195 2.681 ( 0.000 1.420 1.076) 1.781 2.795 ( 0.000 0.717 6.803) 6.841 2.802 ( 0.000 0.179 -0.986) 1.002 2.871 ( 0.000 2.356 0.750) 2.473 2.926 ( 0.000 1.411 -0.530) 1.507 2.975 ( 0.000 2.300 1.599) 2.801 3.054 ( 0.000 -8.368 -8.473) 11.908 3.089 ( 0.000 9.406 -1.103) 9.470 3.251 ( 0.000 -1.551 0.171) 1.561 3.443 ( 0.000 -6.965 1.154) 7.060 3.567 ( 0.000 -5.776 -8.106) 9.953 3.624 ( 0.000 -3.465 5.264) 6.302 3.840 ( 0.000 -5.597 4.243) 7.024 4.030 ( 0.000 0.807 -4.362) 4.436 4.184 ( 0.000 -11.942 0.163) 11.943 4.231 ( 0.000 -6.756 -0.659) 6.788 4.967 ( 0.000 2.626 0.006) 2.626 5.260 ( 0.000 2.652 -3.673) 4.530 5.441 ( 0.000 -4.950 3.110) 5.846 5.573 ( 0.000 -3.236 0.295) 3.249 8.992 ( 0.000 11.788 0.381) 11.794 8.999 ( 0.000 12.802 -0.225) 12.804 10.080 ( 0.000 -13.915 0.170) 13.916 10.085 ( 0.000 -13.242 0.065) 13.242 11.704 ( 0.000 12.937 -0.690) 12.955 11.832 ( 0.000 10.496 -2.357) 10.758 12.596 ( 0.000 -8.181 0.361) 8.189 12.618 ( 0.000 -9.562 0.423) 9.571======================= Grid point 71 (29/90) =======================q-point: ( 0.20 0.30 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.877 ( 7.874 9.635 1.629) 12.549 1.187 ( 4.069 23.595 -5.871) 24.653 1.385 ( -1.758 17.904 -0.321) 17.993 1.488 ( -8.197 0.659 3.917) 9.109 1.563 ( 6.155 -3.885 -6.185) 9.552 1.786 ( 3.510 0.345 -0.293) 3.539 2.133 ( 1.723 21.546 6.513) 22.575 2.401 ( -3.349 9.243 -3.842) 10.555 2.689 ( 0.829 1.611 0.357) 1.846 2.794 ( -1.564 3.425 -1.795) 4.171 2.812 ( 1.648 0.113 3.877) 4.214 2.873 ( 0.322 -0.003 2.115) 2.139 2.936 ( 0.943 0.951 0.243) 1.362 2.982 ( 0.246 -1.142 0.540) 1.287 3.013 ( -0.885 2.478 -1.730) 3.149 3.159 ( 4.865 1.172 -0.873) 5.080 3.244 ( -0.547 -1.589 -0.030) 1.681 3.433 ( -1.175 -5.887 2.426) 6.474 3.570 ( 0.587 -4.852 -6.795) 8.370 3.629 ( 0.548 -4.523 3.957) 6.035 3.786 ( -4.788 -5.231 1.766) 7.308 3.970 ( -6.465 0.038 -2.922) 7.095 4.182 ( -0.021 -12.022 0.240) 12.025 4.219 ( -1.100 -7.985 -0.456) 8.074 4.993 ( 2.989 3.920 0.026) 4.929 5.243 ( -2.278 3.791 -3.100) 5.401 5.481 ( 3.900 -5.618 1.882) 7.093 5.587 ( 1.151 -3.972 0.082) 4.136 8.994 ( 0.165 12.013 0.115) 12.014 9.001 ( 0.179 12.439 -0.045) 12.440 10.081 ( 0.038 -13.857 0.153) 13.858 10.085 ( -0.058 -13.304 0.067) 13.305 11.712 ( 0.805 12.829 -0.733) 12.875 11.815 ( -1.745 10.890 -2.047) 11.217 12.600 ( 0.372 -8.368 0.287) 8.381 12.617 ( -0.057 -9.473 0.369) 9.480======================= Grid point 72 (30/90) =======================q-point: ( 0.40 0.30 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( 11.250 6.339 5.701) 14.116 1.266 ( -0.814 15.872 0.402) 15.898 1.289 ( -6.469 10.240 4.775) 13.020 1.345 ( -2.862 20.837 0.001) 21.033 1.721 ( 7.810 -6.370 -8.323) 13.071 1.810 ( -1.394 -3.517 -5.176) 6.411 2.190 ( 4.682 19.802 0.132) 20.349 2.303 ( -6.617 14.416 -4.530) 16.496 2.712 ( 1.600 2.212 -0.837) 2.856 2.750 ( -2.495 3.352 -2.288) 4.764 2.847 ( 1.749 0.223 1.746) 2.482 2.871 ( -0.744 0.004 1.671) 1.830 2.950 ( 0.561 2.173 0.172) 2.251 2.964 ( -1.057 1.357 -0.610) 1.825 3.069 ( 5.409 -1.924 5.001) 7.613 3.168 ( -4.117 -3.092 5.113) 7.256 3.303 ( 6.106 0.391 0.652) 6.153 3.393 ( -3.258 -2.078 3.697) 5.348 3.602 ( 2.953 -6.453 -5.739) 9.127 3.644 ( 0.199 -7.528 0.996) 7.596 3.712 ( -1.005 -2.968 -1.456) 3.455 3.810 ( -9.170 -0.156 -1.014) 9.227 4.186 ( 0.432 -11.323 0.373) 11.338 4.198 ( -0.951 -9.973 0.191) 10.020 5.075 ( 5.380 5.167 -0.722) 7.495 5.174 ( -4.789 4.948 -1.866) 7.135 5.557 ( 3.513 -5.757 0.241) 6.748 5.597 ( -0.595 -5.148 -0.171) 5.185 8.998 ( 0.306 12.082 -0.051) 12.086 9.003 ( -0.092 12.148 -0.021) 12.148 10.082 ( 0.076 -13.692 0.114) 13.693 10.083 ( -0.089 -13.476 0.081) 13.477 11.735 ( 1.744 12.444 -0.937) 12.601 11.775 ( -2.320 11.724 -1.418) 12.035 12.608 ( 0.439 -8.788 0.204) 8.802 12.615 ( -0.249 -9.203 0.254) 9.210======================= Grid point 75 (31/90) =======================q-point: ( 0.00 0.40 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.004 ( 0.000 10.196 -1.329) 10.282 1.333 ( 0.000 -5.980 -2.641) 6.537 1.593 ( 0.000 3.122 -2.634) 4.085 1.655 ( 0.000 22.303 -5.461) 22.962 1.700 ( 0.000 -2.829 5.834) 6.484 1.837 ( 0.000 23.217 -2.943) 23.403 2.434 ( 0.000 7.627 3.715) 8.483 2.497 ( 0.000 -6.051 -5.846) 8.414 2.715 ( 0.000 1.365 0.645) 1.510 2.768 ( 0.000 -2.294 -2.286) 3.239 2.798 ( 0.000 -1.122 3.877) 4.037 2.850 ( 0.000 -7.297 -2.455) 7.698 2.927 ( 0.000 0.104 0.685) 0.693 2.991 ( 0.000 7.583 -1.117) 7.665 3.043 ( 0.000 2.833 1.962) 3.446 3.201 ( 0.000 -2.540 -0.261) 2.553 3.308 ( 0.000 13.057 -0.351) 13.061 3.313 ( 0.000 -4.183 3.809) 5.658 3.444 ( 0.000 -5.019 -5.325) 7.317 3.586 ( 0.000 -1.280 4.090) 4.285 3.716 ( 0.000 -7.894 5.486) 9.613 3.909 ( 0.000 -15.010 -0.137) 15.010 4.064 ( 0.000 1.211 -4.642) 4.798 4.134 ( 0.000 -3.166 -2.514) 4.043 5.046 ( 0.000 5.387 0.438) 5.405 5.269 ( 0.000 -3.488 -1.403) 3.760 5.385 ( 0.000 0.790 1.074) 1.333 5.507 ( 0.000 -3.599 0.082) 3.600 9.240 ( 0.000 13.869 0.122) 13.870 9.262 ( 0.000 14.406 -0.257) 14.408 9.804 ( 0.000 -14.777 0.080) 14.777 9.822 ( 0.000 -14.185 -0.122) 14.185 11.951 ( 0.000 12.792 -0.595) 12.806 12.033 ( 0.000 10.463 -1.423) 10.559 12.419 ( 0.000 -11.158 -0.050) 11.158 12.425 ( 0.000 -9.593 -0.155) 9.594======================= Grid point 76 (32/90) =======================q-point: ( 0.20 0.40 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( 6.144 9.896 -0.765) 11.673 1.405 ( 6.743 -6.614 -3.347) 10.020 1.519 ( -6.600 3.205 2.458) 7.737 1.667 ( 1.408 17.776 -6.055) 18.831 1.731 ( 1.712 1.745 1.122) 2.690 1.832 ( -0.619 23.243 -2.264) 23.361 2.433 ( 0.112 6.021 1.983) 6.340 2.491 ( -0.634 -4.416 -5.044) 6.734 2.718 ( 0.562 0.812 0.199) 1.007 2.772 ( 0.230 -1.582 -1.736) 2.360 2.821 ( 2.391 -2.449 4.561) 5.702 2.876 ( 2.014 -7.129 -1.235) 7.511 2.924 ( -0.106 0.987 0.043) 0.994 2.977 ( -1.248 8.857 -1.002) 9.000 3.058 ( 1.425 2.645 1.551) 3.381 3.185 ( -2.121 -3.520 2.390) 4.754 3.278 ( -0.461 6.165 -1.502) 6.362 3.347 ( 1.449 1.728 1.951) 2.982 3.448 ( 0.596 -5.139 -5.110) 7.272 3.588 ( -0.021 -1.257 4.328) 4.507 3.684 ( -2.626 -6.320 2.563) 7.308 3.921 ( 1.232 -14.167 0.926) 14.250 3.988 ( -7.428 1.085 -2.933) 8.059 4.091 ( -4.097 -4.949 -1.431) 6.582 5.090 ( 4.382 6.049 0.114) 7.470 5.302 ( 1.728 0.342 -2.458) 3.024 5.385 ( 0.986 -2.441 1.557) 3.058 5.509 ( 0.053 -4.175 -0.100) 4.176 9.242 ( 0.272 13.881 0.058) 13.884 9.261 ( -0.151 14.288 -0.212) 14.290 9.806 ( 0.142 -14.729 0.061) 14.729 9.820 ( -0.198 -14.250 -0.105) 14.252 11.956 ( 0.546 12.672 -0.616) 12.699 12.023 ( -1.075 10.793 -1.273) 10.921 12.420 ( 0.113 -11.052 -0.082) 11.052 12.425 ( 0.010 -9.833 -0.165) 9.835======================= Grid point 77 (33/90) =======================q-point: ( 0.40 0.40 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.209 ( 8.520 8.751 0.833) 12.242 1.370 ( -8.427 6.153 2.401) 10.707 1.553 ( 7.522 -6.983 -4.309) 11.132 1.660 ( -3.217 -2.622 -3.603) 5.496 1.767 ( 2.480 18.967 -2.392) 19.277 1.810 ( -1.826 23.599 -1.034) 23.692 2.445 ( 1.228 2.763 -1.237) 3.267 2.472 ( -1.390 -0.926 -3.539) 3.913 2.739 ( 1.555 0.286 -0.024) 1.581 2.766 ( -1.035 -0.565 -0.614) 1.329 2.874 ( 2.599 -5.658 4.295) 7.564 2.897 ( 0.078 -6.951 1.480) 7.107 2.933 ( 0.970 4.966 -0.913) 5.141 2.953 ( -1.205 9.300 -0.890) 9.420 3.085 ( 1.463 2.266 1.761) 3.221 3.128 ( -3.200 -0.794 3.936) 5.134 3.304 ( 2.863 0.996 -3.000) 4.265 3.351 ( -1.352 -0.267 -0.450) 1.450 3.478 ( 2.850 -4.892 -3.358) 6.583 3.549 ( -4.089 -4.472 0.210) 6.063 3.690 ( 4.285 0.317 1.585) 4.579 3.823 ( -9.065 1.581 -0.130) 9.203 3.954 ( 2.326 -12.181 1.821) 12.534 4.011 ( -3.834 -8.807 0.984) 9.656 5.189 ( 5.491 6.442 -0.603) 8.486 5.277 ( -3.642 5.634 -1.403) 6.854 5.443 ( 3.876 -6.176 0.014) 7.291 5.497 ( -1.668 -5.336 -0.360) 5.603 9.249 ( 0.410 13.928 -0.052) 13.934 9.256 ( -0.334 14.068 -0.133) 14.072 9.810 ( 0.264 -14.595 0.009) 14.597 9.815 ( -0.300 -14.413 -0.056) 14.416 11.972 ( 1.142 12.260 -0.719) 12.334 11.997 ( -1.468 11.544 -0.962) 11.677 12.422 ( 0.138 -10.770 -0.141) 10.772 12.424 ( -0.064 -10.330 -0.172) 10.331======================= Grid point 80 (34/90) =======================q-point: ( 0.00 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( 0.000 -8.803 -1.073) 8.868 1.187 ( 0.000 8.803 -1.073) 8.868 1.635 ( 0.000 -3.203 3.629) 4.840 1.635 ( 0.000 3.203 3.629) 4.840 2.097 ( 0.000 -14.567 -10.683) 18.064 2.097 ( 0.000 14.567 -10.683) 18.064 2.340 ( 0.000 -9.767 -0.563) 9.783 2.340 ( 0.000 9.767 -0.563) 9.783 2.731 ( 0.000 -1.657 -1.035) 1.954 2.731 ( 0.000 1.657 -1.035) 1.954 2.792 ( 0.000 -0.759 0.618) 0.978 2.792 ( 0.000 0.759 0.618) 0.978 2.993 ( 0.000 -4.856 2.032) 5.264 2.993 ( 0.000 4.856 2.032) 5.264 3.138 ( 0.000 -4.387 2.699) 5.151 3.138 ( 0.000 4.387 2.699) 5.151 3.351 ( 0.000 -5.807 -2.268) 6.234 3.351 ( 0.000 5.807 -2.268) 6.234 3.582 ( 0.000 -2.650 5.785) 6.363 3.582 ( 0.000 2.650 5.785) 6.363 3.608 ( 0.000 -10.638 -0.125) 10.639 3.608 ( 0.000 10.638 -0.125) 10.639 4.093 ( 0.000 -1.629 -4.214) 4.518 4.093 ( 0.000 1.629 -4.214) 4.518 5.162 ( 0.000 -6.366 0.315) 6.374 5.162 ( 0.000 6.366 0.315) 6.374 5.437 ( 0.000 -3.541 -0.137) 3.544 5.437 ( 0.000 3.541 -0.137) 3.544 9.516 ( 0.000 -13.503 -0.086) 13.503 9.516 ( 0.000 13.503 -0.086) 13.503 9.545 ( 0.000 -13.316 -0.103) 13.317 9.545 ( 0.000 13.316 -0.103) 13.317 12.193 ( 0.000 -12.287 -0.368) 12.293 12.193 ( 0.000 12.287 -0.368) 12.293 12.233 ( 0.000 -10.288 -0.740) 10.314 12.233 ( 0.000 10.288 -0.740) 10.314======================= Grid point 82 (35/90) =======================q-point: ( 0.20 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( 6.031 -9.046 -1.776) 11.017 1.249 ( 6.031 9.046 -1.776) 11.017 1.605 ( -3.225 -5.462 1.947) 6.635 1.605 ( -3.225 5.462 1.947) 6.635 2.123 ( 2.703 -13.916 -7.970) 16.263 2.123 ( 2.703 13.916 -7.970) 16.263 2.324 ( -1.783 -10.509 -0.311) 10.664 2.324 ( -1.783 10.509 -0.311) 10.664 2.743 ( 1.228 -2.568 -0.275) 2.860 2.743 ( 1.228 2.568 -0.275) 2.860 2.800 ( 0.523 -1.881 1.215) 2.299 2.800 ( 0.523 1.881 1.215) 2.299 3.003 ( 1.343 -4.823 0.679) 5.053 3.003 ( 1.343 4.823 0.679) 5.053 3.133 ( -0.609 -3.027 1.922) 3.637 3.133 ( -0.609 3.027 1.922) 3.637 3.355 ( 0.416 -5.645 -2.383) 6.141 3.355 ( 0.416 5.645 -2.383) 6.141 3.517 ( -4.457 -8.033 1.242) 9.271 3.517 ( -4.457 8.033 1.242) 9.271 3.666 ( 3.945 -9.104 3.409) 10.491 3.666 ( 3.945 9.104 3.409) 10.491 4.024 ( -6.623 -2.458 -2.486) 7.489 4.024 ( -6.623 2.458 -2.486) 7.489 5.214 ( 4.883 -6.530 -0.138) 8.155 5.214 ( 4.883 6.531 -0.138) 8.155 5.428 ( -1.039 -4.123 -0.289) 4.262 5.428 ( -1.039 4.123 -0.289) 4.262 9.519 ( 0.263 -13.466 -0.088) 13.468 9.519 ( 0.263 13.466 -0.088) 13.468 9.542 ( -0.290 -13.311 -0.097) 13.314 9.542 ( -0.290 13.311 -0.097) 13.314 12.196 ( 0.311 -12.190 -0.386) 12.200 12.196 ( 0.311 12.190 -0.386) 12.200 12.228 ( -0.480 -10.576 -0.685) 10.609 12.228 ( -0.480 10.576 -0.685) 10.609======================= Grid point 84 (36/90) =======================q-point: ( 0.40 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( 7.610 -9.007 -2.454) 12.044 1.383 ( 7.610 9.007 -2.454) 12.044 1.515 ( -6.172 -7.938 -1.100) 10.115 1.515 ( -6.172 7.938 -1.100) 10.115 2.193 ( 4.432 -12.848 -3.004) 13.919 2.193 ( 4.432 12.848 -3.004) 13.919 2.272 ( -3.714 -11.837 -0.441) 12.414 2.272 ( -3.714 11.837 -0.441) 12.414 2.771 ( 1.660 -3.343 1.191) 3.918 2.771 ( 1.660 3.343 1.191) 3.918 2.797 ( -0.892 -3.138 2.039) 3.847 2.797 ( -0.892 3.138 2.039) 3.847 3.050 ( 3.407 -3.893 -1.119) 5.293 3.050 ( 3.407 3.893 -1.119) 5.293 3.108 ( -2.274 -1.677 0.059) 2.826 3.108 ( -2.274 1.677 0.059) 2.826 3.374 ( 1.906 -6.026 -2.416) 6.766 3.374 ( 1.906 6.026 -2.416) 6.766 3.432 ( -4.205 -7.050 -1.424) 8.331 3.432 ( -4.205 7.050 -1.424) 8.331 3.755 ( 5.726 -7.170 3.392) 9.782 3.755 ( 5.726 7.170 3.392) 9.782 3.882 ( -7.707 -4.608 1.013) 9.036 3.882 ( -7.707 4.608 1.013) 9.036 5.314 ( 5.155 -6.295 -0.619) 8.160 5.314 ( 5.155 6.295 -0.619) 8.160 5.392 ( -3.010 -5.329 -0.578) 6.148 5.392 ( -3.010 5.329 -0.578) 6.148 9.526 ( 0.448 -13.384 -0.089) 13.391 9.526 ( 0.448 13.384 -0.089) 13.391 9.535 ( -0.464 -13.322 -0.089) 13.331 9.535 ( -0.464 13.322 -0.089) 13.331 12.204 ( 0.587 -11.843 -0.450) 11.866 12.204 ( 0.587 11.843 -0.450) 11.866 12.217 ( -0.691 -11.229 -0.562) 11.264 12.217 ( -0.691 11.229 -0.562) 11.264======================= Grid point 110 (37/90) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.668 ( 0.000 0.000 13.472) 13.472 0.756 ( 0.000 0.000 16.101) 16.101 0.892 ( 0.000 0.000 5.729) 5.729 1.003 ( 0.000 0.000 -6.059) 6.059 1.111 ( 0.000 0.000 23.367) 23.367 1.595 ( 0.000 0.000 -11.493) 11.493 1.821 ( 0.000 0.000 -5.654) 5.654 2.418 ( 0.000 0.000 -4.167) 4.167 2.610 ( 0.000 0.000 -0.673) 0.673 2.631 ( 0.000 0.000 -0.277) 0.277 2.714 ( 0.000 0.000 0.674) 0.674 2.790 ( 0.000 0.000 1.382) 1.382 2.848 ( 0.000 0.000 -0.014) 0.014 2.934 ( 0.000 0.000 -0.335) 0.335 3.053 ( 0.000 0.000 2.704) 2.704 3.096 ( 0.000 0.000 -4.437) 4.437 3.476 ( 0.000 0.000 -5.162) 5.162 3.600 ( 0.000 0.000 -5.908) 5.908 3.666 ( 0.000 0.000 10.147) 10.147 3.846 ( 0.000 0.000 1.029) 1.029 3.881 ( 0.000 0.000 0.476) 0.476 4.045 ( 0.000 0.000 1.155) 1.155 4.540 ( 0.000 0.000 -0.177) 0.177 4.569 ( 0.000 0.000 -0.809) 0.809 4.935 ( 0.000 0.000 -3.305) 3.305 5.101 ( 0.000 0.000 -4.717) 4.717 5.692 ( 0.000 0.000 0.774) 0.774 5.872 ( 0.000 0.000 -2.338) 2.338 8.551 ( 0.000 0.000 -0.361) 0.361 8.567 ( 0.000 0.000 -0.687) 0.687 10.652 ( 0.000 0.000 1.948) 1.948 10.684 ( 0.000 0.000 0.485) 0.485 11.097 ( 0.000 0.000 0.427) 0.427 11.100 ( 0.000 0.000 0.367) 0.367 12.888 ( 0.000 0.000 1.941) 1.941 13.058 ( 0.000 0.000 -2.148) 2.148======================= Grid point 111 (38/90) =======================q-point: ( 0.20 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.615 ( -9.177 0.000 19.305) 21.375 0.693 ( 2.502 0.000 12.367) 12.617 0.873 ( -1.954 0.000 6.196) 6.497 0.910 ( -8.852 0.000 -5.847) 10.609 1.315 ( 14.691 0.000 18.132) 23.336 1.644 ( 6.944 0.000 -10.882) 12.909 1.804 ( -1.752 0.000 -4.056) 4.418 2.364 ( -6.723 0.000 -5.657) 8.786 2.614 ( 0.398 0.000 -0.574) 0.699 2.635 ( 0.266 0.000 -0.173) 0.317 2.721 ( 0.844 0.000 0.638) 1.058 2.820 ( 3.381 0.000 1.660) 3.767 2.824 ( -2.068 0.000 0.440) 2.114 2.962 ( 2.425 0.000 -1.200) 2.705 3.032 ( -2.062 0.000 2.576) 3.300 3.085 ( -1.136 0.000 -4.201) 4.352 3.466 ( -0.112 0.000 -0.144) 0.182 3.552 ( -3.780 0.000 -2.856) 4.738 3.739 ( 6.449 0.000 5.412) 8.419 3.850 ( 0.390 0.000 0.954) 1.031 3.878 ( -0.304 0.000 0.511) 0.594 4.072 ( 0.838 0.000 0.487) 0.969 4.545 ( 0.459 0.000 -0.270) 0.533 4.572 ( 0.330 0.000 -0.281) 0.433 4.926 ( -1.609 0.000 -3.170) 3.555 5.036 ( -4.902 0.000 -3.917) 6.275 5.708 ( 2.345 0.000 0.232) 2.357 5.888 ( 0.507 0.000 -4.621) 4.649 8.552 ( 0.167 0.000 -0.391) 0.425 8.565 ( -0.153 0.000 -0.655) 0.673 10.659 ( 0.697 0.000 1.891) 2.016 10.690 ( 0.391 0.000 0.537) 0.665 11.097 ( 0.055 0.000 0.413) 0.417 11.100 ( -0.010 0.000 0.365) 0.365 12.897 ( 1.044 0.000 1.552) 1.870 13.029 ( -2.702 0.000 -1.144) 2.935======================= Grid point 112 (39/90) =======================q-point: ( 0.40 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.541 ( 2.747 0.000 12.607) 12.903 0.697 ( -12.002 0.000 0.424) 12.009 0.754 ( 3.713 0.000 9.939) 10.609 0.822 ( -3.385 0.000 7.636) 8.353 1.565 ( 11.336 0.000 8.335) 14.070 1.724 ( -5.334 0.000 -0.395) 5.348 1.880 ( 14.758 0.000 -7.575) 16.588 2.164 ( -13.978 0.000 -6.431) 15.386 2.625 ( 0.681 0.000 -0.332) 0.758 2.635 ( -0.332 0.000 -0.133) 0.357 2.746 ( 1.723 0.000 0.663) 1.846 2.783 ( -2.158 0.000 0.703) 2.270 2.899 ( 4.528 0.000 1.036) 4.645 2.978 ( -3.705 0.000 1.530) 4.009 3.011 ( 2.580 0.000 -2.467) 3.569 3.055 ( -2.044 0.000 -3.521) 4.071 3.478 ( 1.074 0.000 2.013) 2.282 3.501 ( -1.620 0.000 0.702) 1.765 3.859 ( 0.580 0.000 0.785) 0.976 3.870 ( -0.527 0.000 0.617) 0.812 3.877 ( 8.108 0.000 4.000) 9.041 4.022 ( -6.221 0.000 2.203) 6.600 4.556 ( 0.763 0.000 -0.135) 0.775 4.572 ( -0.627 0.000 -0.037) 0.628 4.904 ( 0.969 0.000 -2.646) 2.817 4.959 ( -3.834 0.000 -4.330) 5.783 5.781 ( 4.889 0.000 -2.924) 5.697 5.863 ( -3.223 0.000 -5.230) 6.144 8.556 ( 0.263 0.000 -0.471) 0.539 8.561 ( -0.255 0.000 -0.572) 0.626 10.676 ( 0.968 0.000 1.619) 1.886 10.690 ( -0.421 0.000 1.051) 1.132 11.098 ( 0.069 0.000 0.385) 0.391 11.100 ( -0.041 0.000 0.367) 0.369 12.927 ( 2.080 0.000 0.799) 2.228 12.974 ( -2.904 0.000 0.039) 2.904======================= Grid point 115 (40/90) =======================q-point: ( 0.00 0.10 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.712 ( 0.000 -2.470 14.426) 14.636 0.725 ( 0.000 2.850 15.834) 16.088 0.975 ( 0.000 3.961 -2.599) 4.738 1.189 ( 0.000 20.200 3.344) 20.475 1.252 ( 0.000 13.033 11.600) 17.448 1.552 ( 0.000 -1.794 -7.476) 7.688 1.805 ( 0.000 -0.701 -3.862) 3.926 2.360 ( 0.000 -5.209 -5.172) 7.341 2.637 ( 0.000 2.426 -1.478) 2.841 2.643 ( 0.000 1.115 -0.190) 1.131 2.740 ( 0.000 1.345 -0.437) 1.414 2.835 ( 0.000 4.843 1.623) 5.108 2.879 ( 0.000 2.956 0.509) 2.999 3.003 ( 0.000 6.047 0.057) 6.048 3.019 ( 0.000 -2.997 1.353) 3.289 3.101 ( 0.000 -0.170 -2.366) 2.372 3.465 ( 0.000 -12.060 10.822) 16.204 3.488 ( 0.000 0.790 -4.227) 4.300 3.563 ( 0.000 -4.291 -3.404) 5.478 3.853 ( 0.000 -2.654 -0.595) 2.720 3.937 ( 0.000 3.790 -0.881) 3.891 4.019 ( 0.000 -2.547 0.795) 2.668 4.498 ( 0.000 -4.325 -0.208) 4.330 4.503 ( 0.000 -5.932 -0.084) 5.932 4.928 ( 0.000 -0.445 -2.350) 2.392 5.098 ( 0.000 0.273 -4.360) 4.369 5.678 ( 0.000 -1.449 0.718) 1.617 5.756 ( 0.000 -8.386 1.657) 8.548 8.623 ( 0.000 5.647 -0.515) 5.670 8.638 ( 0.000 7.366 -0.513) 7.383 10.546 ( 0.000 -9.201 1.304) 9.293 10.567 ( 0.000 -10.107 0.524) 10.120 11.220 ( 0.000 10.322 -0.048) 10.323 11.277 ( 0.000 14.084 -3.141) 14.430 12.853 ( 0.000 -3.559 1.732) 3.958 12.970 ( 0.000 -7.600 -0.050) 7.600======================= Grid point 116 (41/90) =======================q-point: ( 0.20 0.10 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.566 ( -4.326 1.632 13.803) 14.557 0.895 ( 7.644 9.695 12.575) 17.622 0.928 ( -5.872 4.014 -2.661) 7.595 1.128 ( -3.473 20.934 4.700) 21.734 1.367 ( 9.296 7.364 11.496) 16.516 1.609 ( 6.301 -2.290 -8.362) 10.718 1.781 ( -2.248 -1.423 -2.853) 3.901 2.291 ( -7.477 -5.992 -5.674) 11.135 2.633 ( 0.034 1.804 -0.771) 1.962 2.648 ( 0.189 1.165 0.003) 1.180 2.767 ( 2.059 1.859 -1.183) 3.015 2.828 ( -0.440 3.874 1.568) 4.202 2.877 ( 0.192 3.410 1.496) 3.729 2.994 ( -1.607 -1.938 2.661) 3.663 3.021 ( 1.206 3.551 -1.938) 4.221 3.116 ( 0.757 2.709 -2.768) 3.946 3.467 ( -0.005 -8.873 4.789) 10.083 3.476 ( -0.293 0.844 -0.450) 1.001 3.606 ( 4.424 -5.941 -1.209) 7.505 3.854 ( -0.289 -2.383 -0.014) 2.401 3.933 ( -0.395 2.333 2.054) 3.134 4.020 ( -0.898 -4.656 -0.712) 4.795 4.499 ( 0.129 -4.762 -0.209) 4.768 4.507 ( 0.381 -5.793 -0.088) 5.807 4.919 ( -0.965 -0.162 -1.873) 2.114 5.050 ( -3.927 1.549 -3.984) 5.805 5.687 ( 1.799 -2.097 0.490) 2.806 5.790 ( 2.043 -7.407 -1.171) 7.773 8.623 ( 0.057 5.873 -0.483) 5.893 8.637 ( -0.145 7.217 -0.599) 7.243 10.548 ( 0.263 -9.441 1.331) 9.538 10.568 ( 0.051 -10.315 0.629) 10.335 11.223 ( 0.391 10.563 -0.090) 10.571 11.269 ( -0.752 13.595 -2.398) 13.826 12.861 ( 0.839 -3.725 1.430) 4.077 12.954 ( -1.572 -6.759 0.139) 6.941======================= Grid point 117 (42/90) =======================q-point: ( 0.40 0.10 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.590 ( 6.461 7.470 6.379) 11.757 0.762 ( -10.506 7.194 -0.209) 12.735 1.004 ( 4.445 18.632 10.085) 21.648 1.072 ( -3.027 21.270 7.181) 22.653 1.547 ( 8.908 -0.558 5.990) 10.750 1.678 ( -4.243 -3.951 -1.614) 6.018 1.835 ( 12.281 -3.417 -5.612) 13.928 2.091 ( -13.245 -5.940 -5.660) 15.581 2.639 ( 0.518 1.390 -0.228) 1.500 2.647 ( -0.260 1.129 0.034) 1.159 2.797 ( 1.253 3.577 -0.278) 3.800 2.818 ( -0.877 3.309 0.563) 3.470 2.902 ( 2.370 0.652 1.752) 3.018 2.951 ( -2.674 -2.045 1.985) 3.908 3.059 ( 2.560 4.121 -3.060) 5.736 3.105 ( -1.931 4.393 -3.571) 5.981 3.474 ( 0.877 -2.299 1.447) 2.855 3.482 ( 0.196 0.193 3.596) 3.606 3.717 ( 7.099 -8.120 -1.227) 10.855 3.827 ( -3.314 -4.204 -1.198) 5.486 3.929 ( 0.310 -0.414 4.729) 4.758 3.966 ( -3.823 -5.083 2.206) 6.732 4.504 ( 0.323 -5.207 -0.161) 5.219 4.510 ( -0.196 -5.777 -0.158) 5.782 4.919 ( 1.749 1.685 -2.110) 3.217 4.977 ( -3.807 2.034 -3.594) 5.617 5.744 ( 3.620 -3.458 -1.820) 5.327 5.797 ( -1.507 -5.551 -2.916) 6.449 8.626 ( 0.278 6.343 -0.540) 6.372 8.632 ( -0.324 6.850 -0.631) 6.886 10.557 ( 0.539 -10.005 1.231) 10.095 10.566 ( -0.353 -10.399 0.933) 10.447 11.235 ( 0.789 11.309 -0.353) 11.342 11.252 ( -0.995 12.460 -1.130) 12.551 12.884 ( 1.596 -4.267 0.863) 4.637 12.918 ( -1.996 -5.304 0.448) 5.684======================= Grid point 120 (43/90) =======================q-point: ( 0.00 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.699 ( 0.000 1.950 8.211) 8.439 0.799 ( 0.000 6.908 8.956) 11.311 1.105 ( 0.000 10.639 -1.070) 10.692 1.364 ( 0.000 -1.032 -5.682) 5.775 1.617 ( 0.000 2.497 -4.054) 4.761 1.618 ( 0.000 21.142 6.329) 22.069 1.920 ( 0.000 16.564 7.380) 18.133 2.260 ( 0.000 -3.858 -8.493) 9.328 2.667 ( 0.000 1.247 0.407) 1.312 2.692 ( 0.000 3.112 -2.494) 3.988 2.778 ( 0.000 3.141 -2.873) 4.257 2.940 ( 0.000 0.267 0.516) 0.581 2.941 ( 0.000 5.326 1.807) 5.625 2.961 ( 0.000 0.100 2.435) 2.437 3.069 ( 0.000 -3.459 -2.000) 3.995 3.088 ( 0.000 1.145 7.600) 7.686 3.300 ( 0.000 -4.162 5.539) 6.928 3.485 ( 0.000 -3.655 -6.002) 7.028 3.486 ( 0.000 -1.340 -1.900) 2.325 3.790 ( 0.000 -3.849 -0.415) 3.871 3.951 ( 0.000 -1.852 -0.381) 1.890 3.961 ( 0.000 -2.918 -1.792) 3.425 4.370 ( 0.000 -7.684 -0.073) 7.685 4.377 ( 0.000 -8.209 -0.226) 8.212 4.930 ( 0.000 0.965 -0.558) 1.115 5.125 ( 0.000 2.505 -4.125) 4.826 5.614 ( 0.000 -6.483 2.706) 7.025 5.638 ( 0.000 -2.660 0.529) 2.712 8.774 ( 0.000 9.895 -0.284) 9.899 8.799 ( 0.000 9.348 0.029) 9.348 10.336 ( 0.000 -12.262 0.539) 12.274 10.343 ( 0.000 -12.779 0.397) 12.785 11.444 ( 0.000 12.464 -0.578) 12.477 11.540 ( 0.000 12.917 -3.936) 13.503 12.755 ( 0.000 -6.578 1.206) 6.688 12.809 ( 0.000 -8.936 0.672) 8.961======================= Grid point 121 (44/90) =======================q-point: ( 0.20 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 202Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.704 ( 3.665 12.166 2.601) 12.969 0.964 ( 12.732 0.853 11.285) 17.035 1.080 ( -2.735 11.806 0.167) 12.120 1.420 ( 5.778 0.757 -7.406) 9.423 1.547 ( -4.912 8.907 2.762) 10.540 1.669 ( 2.869 9.895 0.665) 10.324 1.885 ( -3.175 16.633 5.937) 17.944 2.190 ( -7.186 -2.874 -7.734) 10.942 2.668 ( 0.136 1.425 0.272) 1.457 2.683 ( -0.581 2.698 -1.165) 2.996 2.803 ( 2.129 2.668 -2.750) 4.383 2.914 ( -1.771 1.067 0.354) 2.097 2.936 ( -0.799 2.994 2.987) 4.304 2.955 ( -0.803 1.183 2.643) 3.005 3.067 ( 2.080 -0.106 0.857) 2.253 3.172 ( 4.669 1.591 -1.003) 5.033 3.302 ( 1.664 -5.824 5.100) 7.918 3.485 ( 0.708 -0.975 -0.977) 1.551 3.526 ( 2.932 -3.281 -4.244) 6.114 3.781 ( -1.153 -4.707 -0.516) 4.873 3.916 ( -2.972 -3.501 3.572) 5.818 3.931 ( -3.547 -3.745 -3.149) 6.044 4.370 ( 0.023 -7.879 -0.132) 7.880 4.376 ( -0.131 -8.311 -0.216) 8.315 4.935 ( 0.818 2.012 -0.333) 2.198 5.097 ( -2.617 3.372 -3.839) 5.741 5.623 ( 1.496 -4.798 1.255) 5.180 5.669 ( 2.061 -4.853 0.055) 5.272 8.776 ( 0.239 9.860 -0.302) 9.867 8.798 ( -0.113 9.464 -0.129) 9.466 10.336 ( 0.027 -12.285 0.545) 12.297 10.342 ( -0.062 -12.793 0.420) 12.800 11.450 ( 0.705 12.517 -0.666) 12.555 11.528 ( -1.190 12.911 -3.309) 13.381 12.759 ( 0.486 -6.732 1.034) 6.828 12.803 ( -0.558 -8.617 0.615) 8.657======================= Grid point 122 (45/90) =======================q-point: ( 0.40 0.20 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 202Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.827 ( 8.307 16.586 -0.634) 18.561 0.977 ( -6.993 15.100 -0.817) 16.661 1.218 ( 12.423 1.995 11.372) 16.960 1.416 ( -8.519 7.167 6.929) 13.113 1.567 ( 8.198 0.941 -8.157) 11.603 1.688 ( -3.130 5.817 -0.979) 6.677 1.866 ( 3.931 12.203 1.131) 12.870 2.017 ( -10.209 1.562 -4.101) 11.112 2.672 ( 0.264 1.765 0.174) 1.793 2.676 ( -0.196 2.059 -0.089) 2.070 2.843 ( 2.052 1.702 -1.671) 3.147 2.879 ( -1.878 1.079 -0.593) 2.245 2.927 ( 0.052 1.954 3.372) 3.897 2.937 ( -0.897 1.801 2.739) 3.398 3.126 ( 3.619 2.188 -1.649) 4.539 3.185 ( -2.285 3.053 -2.810) 4.737 3.407 ( 7.118 -4.487 3.538) 9.128 3.487 ( -1.346 -0.948 1.461) 2.201 3.598 ( 5.301 -3.972 -4.990) 8.293 3.722 ( -6.118 -5.996 -4.506) 9.679 3.857 ( -2.031 -5.692 2.606) 6.582 3.866 ( -2.284 -5.198 6.833) 8.884 4.371 ( 0.082 -8.188 -0.191) 8.191 4.373 ( -0.161 -8.354 -0.202) 8.358 4.971 ( 2.993 3.716 -1.198) 4.920 5.037 ( -3.665 4.107 -2.790) 6.171 5.663 ( 2.231 -4.862 -0.502) 5.373 5.689 ( -0.210 -5.381 -0.930) 5.465 8.784 ( 0.520 9.793 -0.369) 9.814 8.793 ( -0.444 9.665 -0.340) 9.681 10.338 ( 0.123 -12.454 0.531) 12.466 10.340 ( -0.142 -12.693 0.477) 12.703 11.470 ( 1.396 12.663 -1.081) 12.785 11.500 ( -1.689 12.829 -2.047) 13.101 12.772 ( 0.851 -7.192 0.719) 7.278 12.789 ( -0.893 -7.899 0.567) 7.970======================= Grid point 125 (46/90) =======================q-point: ( 0.00 0.30 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( 0.000 7.795 1.367) 7.914 1.026 ( 0.000 16.464 -2.874) 16.713 1.338 ( 0.000 -1.382 -3.867) 4.106 1.390 ( 0.000 18.542 -0.253) 18.544 1.620 ( 0.000 0.379 -2.668) 2.694 1.865 ( 0.000 2.641 7.892) 8.323 2.287 ( 0.000 17.265 6.405) 18.414 2.288 ( 0.000 6.925 -11.518) 13.440 2.692 ( 0.000 1.365 0.456) 1.439 2.741 ( 0.000 1.200 -3.154) 3.375 2.865 ( 0.000 5.694 -2.440) 6.195 2.894 ( 0.000 -1.908 0.922) 2.119 2.952 ( 0.000 -5.238 -1.417) 5.426 2.988 ( 0.000 -1.333 5.192) 5.360 3.045 ( 0.000 3.698 3.772) 5.282 3.096 ( 0.000 1.113 3.589) 3.757 3.268 ( 0.000 0.231 2.618) 2.628 3.419 ( 0.000 -3.180 -5.784) 6.601 3.434 ( 0.000 -4.193 -0.751) 4.260 3.710 ( 0.000 -3.770 2.074) 4.302 3.893 ( 0.000 -3.766 0.785) 3.847 3.928 ( 0.000 -0.517 -5.342) 5.367 4.184 ( 0.000 -11.879 0.066) 11.879 4.212 ( 0.000 -8.470 -1.040) 8.534 4.973 ( 0.000 3.500 0.673) 3.564 5.185 ( 0.000 3.462 -3.680) 5.052 5.498 ( 0.000 -5.653 2.457) 6.164 5.578 ( 0.000 -3.515 0.191) 3.520 8.993 ( 0.000 12.744 -0.284) 12.747 8.999 ( 0.000 11.549 0.155) 11.550 10.085 ( 0.000 -14.054 0.233) 14.056 10.087 ( 0.000 -13.567 0.104) 13.567 11.688 ( 0.000 12.915 -0.785) 12.938 11.775 ( 0.000 11.762 -3.024) 12.144 12.606 ( 0.000 -8.843 0.527) 8.859 12.626 ( 0.000 -10.179 0.303) 10.184======================= Grid point 126 (47/90) =======================q-point: ( 0.20 0.30 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.934 ( 13.004 7.121 2.504) 15.036 1.079 ( 5.361 15.889 -2.390) 16.938 1.376 ( 0.074 13.591 -3.463) 14.026 1.398 ( 4.072 3.449 -2.635) 5.952 1.574 ( -4.773 0.178 -0.955) 4.871 1.825 ( -4.256 0.368 5.362) 6.855 2.242 ( -3.022 14.166 -4.408) 15.140 2.283 ( -1.740 13.550 0.598) 13.675 2.695 ( 0.425 1.496 0.497) 1.632 2.735 ( -0.566 2.052 -2.009) 2.927 2.868 ( 0.034 3.213 -0.199) 3.219 2.891 ( -0.188 0.560 0.270) 0.649 2.957 ( 0.468 -2.922 -0.528) 3.006 3.012 ( -1.444 0.900 4.771) 5.065 3.047 ( 4.236 1.259 1.565) 4.688 3.141 ( 4.465 -3.332 -1.145) 5.688 3.266 ( -0.325 0.521 2.714) 2.783 3.428 ( 0.517 -3.956 -4.983) 6.383 3.457 ( 2.592 -4.483 1.004) 5.275 3.702 ( -0.950 -2.765 0.310) 2.939 3.829 ( -5.776 -4.914 3.360) 8.295 3.891 ( -3.989 -0.598 -4.286) 5.886 4.186 ( 0.181 -11.360 0.156) 11.363 4.208 ( -0.424 -8.825 -0.669) 8.860 4.997 ( 2.508 4.334 0.469) 5.029 5.174 ( -1.359 4.414 -3.447) 5.763 5.517 ( 1.910 -5.857 1.541) 6.350 5.587 ( 0.655 -4.147 -0.141) 4.201 8.992 ( 0.025 12.422 -0.193) 12.423 9.001 ( 0.127 11.839 -0.041) 11.840 10.085 ( 0.000 -14.009 0.216) 14.010 10.087 ( -0.046 -13.613 0.111) 13.613 11.694 ( 0.662 12.841 -0.855) 12.887 11.765 ( -1.032 11.907 -2.646) 12.241 12.608 ( 0.219 -8.961 0.437) 8.975 12.625 ( -0.161 -10.045 0.261) 10.050======================= Grid point 127 (48/90) =======================q-point: ( 0.40 0.30 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.198 ( 10.675 19.419 -3.419) 22.422 1.212 ( 10.901 1.992 6.122) 12.660 1.325 ( -4.911 19.025 -1.593) 19.713 1.426 ( -8.588 1.231 2.257) 8.964 1.542 ( 7.663 -3.389 -6.551) 10.635 1.706 ( -8.338 -3.414 -2.285) 9.295 2.206 ( -0.110 17.126 -1.596) 17.200 2.236 ( -2.701 16.314 1.747) 16.628 2.708 ( 0.836 2.042 0.401) 2.242 2.723 ( -0.707 2.574 -0.365) 2.694 2.871 ( 0.458 1.140 0.625) 1.378 2.883 ( -0.695 1.257 -0.072) 1.438 2.964 ( 0.430 0.044 0.780) 0.892 2.979 ( -1.350 1.905 2.045) 3.104 3.144 ( 4.849 -0.017 1.296) 5.019 3.205 ( -0.835 -1.441 -2.712) 3.183 3.297 ( 6.117 -6.137 -1.696) 8.829 3.407 ( -3.587 -7.027 -3.687) 8.709 3.532 ( 5.230 -3.455 1.675) 6.488 3.644 ( -6.076 -2.031 -2.804) 6.993 3.751 ( -0.266 -4.275 6.498) 7.783 3.801 ( -4.693 -1.039 0.967) 4.903 4.191 ( 0.356 -10.429 0.086) 10.436 4.199 ( -0.486 -9.578 -0.185) 9.592 5.060 ( 3.932 5.465 -0.678) 6.767 5.130 ( -3.273 5.519 -2.270) 6.807 5.560 ( 2.295 -5.787 -0.036) 6.226 5.589 ( -0.689 -5.172 -0.553) 5.247 8.996 ( 0.292 12.202 -0.219) 12.208 9.001 ( -0.198 12.005 -0.188) 12.008 10.085 ( 0.026 -13.887 0.175) 13.888 10.086 ( -0.055 -13.735 0.135) 13.736 11.713 ( 1.284 12.611 -1.167) 12.730 11.740 ( -1.512 12.253 -1.839) 12.482 12.613 ( 0.358 -9.282 0.274) 9.293 12.620 ( -0.322 -9.698 0.211) 9.705======================= Grid point 130 (49/90) =======================q-point: ( 0.00 0.40 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.973 ( 0.000 9.971 -1.388) 10.067 1.283 ( 0.000 -4.445 -2.193) 4.957 1.385 ( 0.000 18.264 -10.994) 21.318 1.689 ( 0.000 8.179 3.087) 8.742 1.741 ( 0.000 7.960 -4.518) 9.152 1.855 ( 0.000 7.438 5.980) 9.544 2.319 ( 0.000 -7.808 -9.443) 12.253 2.481 ( 0.000 0.707 0.632) 0.949 2.704 ( 0.000 -0.470 -1.037) 1.139 2.734 ( 0.000 -0.199 -0.516) 0.553 2.828 ( 0.000 -2.879 0.034) 2.879 2.894 ( 0.000 -5.558 4.042) 6.872 2.969 ( 0.000 2.822 3.821) 4.750 2.975 ( 0.000 5.287 -0.516) 5.312 3.125 ( 0.000 4.345 4.605) 6.331 3.138 ( 0.000 4.456 -5.597) 7.154 3.339 ( 0.000 -4.449 -0.305) 4.459 3.353 ( 0.000 6.073 2.728) 6.658 3.374 ( 0.000 1.204 0.450) 1.286 3.666 ( 0.000 -0.966 2.587) 2.762 3.804 ( 0.000 -5.609 2.889) 6.309 3.923 ( 0.000 -11.049 1.208) 11.115 3.940 ( 0.000 -2.324 -6.634) 7.029 4.065 ( 0.000 -6.269 -3.962) 7.416 5.061 ( 0.000 5.477 1.029) 5.573 5.232 ( 0.000 0.177 -2.188) 2.196 5.412 ( 0.000 -2.218 1.552) 2.707 5.506 ( 0.000 -3.950 -0.216) 3.956 9.242 ( 0.000 13.718 0.093) 13.719 9.255 ( 0.000 14.367 -0.378) 14.372 9.806 ( 0.000 -14.858 0.125) 14.859 9.819 ( 0.000 -14.382 -0.183) 14.383 11.937 ( 0.000 12.994 -0.707) 13.014 11.997 ( 0.000 11.426 -2.026) 11.604 12.417 ( 0.000 -11.594 -0.124) 11.594 12.420 ( 0.000 -10.340 -0.238) 10.343======================= Grid point 131 (50/90) =======================q-point: ( 0.20 0.40 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 202Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( 8.526 7.465 0.634) 11.350 1.333 ( 4.901 -4.776 -3.450) 7.664 1.428 ( 3.536 15.026 -9.051) 17.894 1.644 ( -3.544 10.900 1.542) 11.565 1.721 ( -3.180 2.228 -3.156) 5.004 1.836 ( -1.538 15.091 3.723) 15.619 2.334 ( 1.623 -6.135 -8.254) 10.412 2.468 ( -1.334 0.694 0.329) 1.540 2.713 ( 1.134 0.299 -0.324) 1.217 2.751 ( 1.348 0.622 -0.394) 1.536 2.852 ( 2.506 -3.523 -0.636) 4.370 2.907 ( 0.665 -5.220 2.314) 5.749 2.959 ( -1.194 4.289 0.424) 4.472 2.980 ( 0.720 2.970 4.581) 5.507 3.113 ( -0.321 2.800 1.959) 3.432 3.138 ( -0.117 4.320 -4.731) 6.407 3.289 ( -3.079 0.737 1.387) 3.457 3.356 ( -0.848 -1.193 -1.520) 2.110 3.410 ( 2.794 0.350 2.861) 4.014 3.677 ( 0.641 -0.477 0.809) 1.137 3.724 ( -6.345 -6.141 4.301) 9.822 3.900 ( -3.792 1.191 -5.273) 6.603 3.953 ( 1.973 -12.043 1.784) 12.333 4.050 ( -1.411 -6.978 -2.513) 7.550 5.097 ( 3.557 5.926 0.592) 6.937 5.250 ( 1.188 2.459 -2.644) 3.801 5.414 ( 0.496 -3.943 1.362) 4.201 5.504 ( -0.358 -4.502 -0.466) 4.540 9.243 ( 0.128 13.816 0.011) 13.817 9.255 ( -0.058 14.223 -0.328) 14.227 9.807 ( 0.092 -14.817 0.099) 14.817 9.817 ( -0.146 -14.430 -0.153) 14.431 11.942 ( 0.465 12.891 -0.751) 12.921 11.990 ( -0.697 11.615 -1.809) 11.775 12.417 ( 0.044 -11.439 -0.159) 11.440 12.420 ( -0.012 -10.537 -0.253) 10.540======================= Grid point 132 (51/90) =======================q-point: ( 0.40 0.40 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 202Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.248 ( 10.410 3.825 2.903) 11.464 1.416 ( -6.301 3.324 0.538) 7.144 1.450 ( 7.205 -4.904 -4.384) 9.756 1.584 ( -5.988 -1.216 -2.367) 6.552 1.685 ( 4.088 20.724 -5.408) 21.805 1.786 ( -4.429 22.092 -1.625) 22.590 2.377 ( 2.853 -2.365 -4.549) 5.867 2.431 ( -2.614 0.164 -1.080) 2.833 2.744 ( 1.851 1.681 0.422) 2.536 2.766 ( -0.149 2.178 0.429) 2.225 2.905 ( 1.775 -4.487 -1.091) 4.947 2.908 ( 0.070 -4.214 -0.308) 4.226 2.939 ( 0.172 5.721 0.663) 5.761 2.975 ( -1.784 2.800 3.423) 4.768 3.127 ( 1.832 -0.801 0.540) 2.071 3.152 ( 0.532 -2.616 -2.984) 4.003 3.252 ( 0.657 2.334 0.286) 2.441 3.315 ( -3.686 -0.315 -1.422) 3.963 3.471 ( 4.000 -3.761 2.432) 6.005 3.573 ( -7.045 -6.070 1.449) 9.411 3.733 ( 3.543 2.070 2.893) 5.021 3.814 ( -4.882 2.211 -0.709) 5.405 3.987 ( 1.707 -10.282 1.044) 10.474 4.019 ( -1.776 -8.587 -0.380) 8.777 5.176 ( 4.405 6.533 -0.490) 7.895 5.243 ( -2.260 6.051 -1.846) 6.718 5.443 ( 2.454 -6.311 -0.017) 6.772 5.486 ( -1.730 -5.673 -0.738) 5.976 9.247 ( 0.282 13.931 -0.130) 13.935 9.252 ( -0.238 14.032 -0.241) 14.036 9.810 ( 0.177 -14.702 0.026) 14.703 9.814 ( -0.211 -14.553 -0.072) 14.555 11.954 ( 0.887 12.568 -0.942) 12.634 11.973 ( -1.030 12.076 -1.340) 12.193 12.418 ( 0.073 -11.167 -0.228) 11.170 12.420 ( -0.054 -10.878 -0.265) 10.881======================= Grid point 135 (52/90) =======================q-point: ( 0.00 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.155 ( 0.000 -8.482 -1.995) 8.713 1.155 ( 0.000 8.482 -1.995) 8.713 1.647 ( 0.000 -9.118 -5.823) 10.819 1.647 ( 0.000 9.118 -5.823) 10.819 1.952 ( 0.000 -15.006 -0.219) 15.008 1.952 ( 0.000 15.006 -0.219) 15.008 2.288 ( 0.000 -15.453 -3.844) 15.924 2.288 ( 0.000 15.453 -3.844) 15.924 2.718 ( 0.000 -1.748 -0.106) 1.751 2.718 ( 0.000 1.748 -0.106) 1.751 2.823 ( 0.000 -1.875 2.565) 3.177 2.823 ( 0.000 1.875 2.565) 3.177 3.019 ( 0.000 -1.388 0.359) 1.434 3.019 ( 0.000 1.388 0.359) 1.434 3.185 ( 0.000 -0.517 1.328) 1.425 3.185 ( 0.000 0.517 1.328) 1.425 3.321 ( 0.000 -2.436 -0.894) 2.595 3.321 ( 0.000 2.436 -0.894) 2.595 3.603 ( 0.000 -12.801 0.692) 12.819 3.603 ( 0.000 12.801 0.692) 12.819 3.714 ( 0.000 -0.845 5.909) 5.970 3.714 ( 0.000 0.845 5.909) 5.970 3.978 ( 0.000 -3.118 -6.688) 7.379 3.978 ( 0.000 3.118 -6.688) 7.379 5.170 ( 0.000 -5.445 0.428) 5.462 5.170 ( 0.000 5.445 0.428) 5.462 5.433 ( 0.000 -3.312 -0.256) 3.322 5.433 ( 0.000 3.312 -0.256) 3.322 9.514 ( 0.000 -9.935 -0.114) 9.936 9.514 ( 0.000 9.935 -0.114) 9.936 9.542 ( 0.000 -9.840 -0.171) 9.841 9.542 ( 0.000 9.840 -0.171) 9.841 12.184 ( 0.000 -12.532 -0.481) 12.541 12.184 ( 0.000 12.532 -0.481) 12.541 12.214 ( 0.000 -11.046 -1.077) 11.098 12.214 ( 0.000 11.046 -1.077) 11.098======================= Grid point 137 (53/90) =======================q-point: ( 0.20 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.211 ( 5.569 -7.569 -1.727) 9.555 1.211 ( 5.569 7.569 -1.727) 9.555 1.611 ( -4.088 -6.871 -2.597) 8.407 1.611 ( -4.088 6.871 -2.597) 8.407 1.995 ( 4.714 -16.621 -3.381) 17.604 1.995 ( 4.714 16.621 -3.381) 17.604 2.276 ( -1.467 -15.505 -3.797) 16.030 2.276 ( -1.467 15.505 -3.797) 16.030 2.738 ( 2.068 -2.002 -0.182) 2.884 2.738 ( 2.068 2.002 -0.182) 2.884 2.835 ( 0.842 -1.766 2.426) 3.116 2.835 ( 0.842 1.766 2.426) 3.116 3.018 ( 0.198 -1.557 0.437) 1.629 3.018 ( 0.198 1.557 0.437) 1.629 3.165 ( -2.172 -1.350 0.723) 2.658 3.165 ( -2.172 1.350 0.723) 2.658 3.325 ( 0.573 -3.178 -0.614) 3.287 3.325 ( 0.573 3.178 -0.614) 3.287 3.535 ( -5.762 -10.714 1.520) 12.260 3.535 ( -5.762 10.714 1.520) 12.260 3.753 ( 3.112 -7.046 4.207) 8.777 3.753 ( 3.112 7.046 4.207) 8.777 3.951 ( -2.704 -3.622 -4.537) 6.404 3.951 ( -2.704 3.622 -4.537) 6.404 5.212 ( 4.030 -5.457 -0.077) 6.784 5.212 ( 4.030 5.457 -0.077) 6.784 5.421 ( -1.396 -3.732 -0.452) 4.010 5.421 ( -1.396 3.732 -0.452) 4.010 9.517 ( 0.258 -9.988 -0.117) 9.992 9.517 ( 0.258 9.988 -0.117) 9.992 9.539 ( -0.276 -9.889 -0.163) 9.894 9.539 ( -0.276 9.889 -0.163) 9.894 12.186 ( 0.253 -12.429 -0.513) 12.442 12.186 ( 0.253 12.429 -0.513) 12.442 12.210 ( -0.334 -11.221 -0.993) 11.270 12.210 ( -0.334 11.221 -0.993) 11.270======================= Grid point 139 (54/90) =======================q-point: ( 0.40 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( 8.153 -5.654 -0.902) 9.962 1.344 ( 8.153 5.654 -0.902) 9.962 1.497 ( -7.692 -4.939 -0.366) 9.148 1.497 ( -7.692 4.939 -0.366) 9.148 2.112 ( 6.903 -17.227 -5.214) 19.277 2.112 ( 6.903 17.227 -5.214) 19.277 2.222 ( -4.447 -16.168 -4.345) 17.322 2.222 ( -4.447 16.168 -4.345) 17.322 2.788 ( 2.993 -2.326 0.016) 3.791 2.788 ( 2.993 2.326 0.016) 3.791 2.834 ( -1.377 -1.910 1.269) 2.675 2.834 ( -1.377 1.910 1.269) 2.675 3.042 ( 2.641 -2.130 0.466) 3.425 3.042 ( 2.641 2.130 0.466) 3.425 3.107 ( -3.738 -1.130 0.047) 3.906 3.107 ( -3.738 1.130 0.047) 3.906 3.351 ( 2.525 -4.792 0.398) 5.431 3.351 ( 2.525 4.792 0.398) 5.431 3.425 ( -5.316 -7.021 1.406) 8.918 3.425 ( -5.316 7.021 1.406) 8.918 3.816 ( 3.672 -6.448 2.185) 7.735 3.816 ( 3.672 6.448 2.185) 7.735 3.887 ( -3.791 -4.903 -0.714) 6.239 3.887 ( -3.791 4.903 -0.714) 6.239 5.300 ( 4.822 -5.256 -0.734) 7.170 5.300 ( 4.822 5.256 -0.734) 7.170 5.377 ( -3.281 -4.596 -0.785) 5.701 5.377 ( -3.281 4.596 -0.785) 5.701 9.524 ( 0.441 -10.041 -0.127) 10.052 9.524 ( 0.441 10.041 -0.127) 10.052 9.532 ( -0.452 -9.991 -0.145) 10.002 9.532 ( -0.452 9.991 -0.145) 10.002 12.193 ( 0.455 -12.117 -0.619) 12.141 12.193 ( 0.455 12.117 -0.619) 12.141 12.202 ( -0.505 -11.651 -0.801) 11.690 12.202 ( -0.505 11.651 -0.801) 11.690======================= Grid point 165 (55/90) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.889 ( 0.000 0.000 8.180) 8.180 0.930 ( 0.000 0.000 2.180) 2.180 0.984 ( 0.000 0.000 2.918) 2.918 1.069 ( 0.000 0.000 12.766) 12.766 1.288 ( 0.000 0.000 -10.648) 10.648 1.461 ( 0.000 0.000 -1.404) 1.404 1.812 ( 0.000 0.000 9.949) 9.949 2.312 ( 0.000 0.000 -7.340) 7.340 2.603 ( 0.000 0.000 -0.021) 0.021 2.623 ( 0.000 0.000 -0.580) 0.580 2.747 ( 0.000 0.000 2.725) 2.725 2.846 ( 0.000 0.000 -0.435) 0.435 2.853 ( 0.000 0.000 4.390) 4.390 2.925 ( 0.000 0.000 -0.435) 0.435 2.997 ( 0.000 0.000 -4.839) 4.839 3.040 ( 0.000 0.000 -3.318) 3.318 3.401 ( 0.000 0.000 -1.953) 1.953 3.482 ( 0.000 0.000 -5.326) 5.326 3.845 ( 0.000 0.000 7.549) 7.549 3.867 ( 0.000 0.000 0.984) 0.984 3.887 ( 0.000 0.000 0.087) 0.087 4.041 ( 0.000 0.000 -1.854) 1.854 4.542 ( 0.000 0.000 0.359) 0.359 4.558 ( 0.000 0.000 -0.356) 0.356 4.899 ( 0.000 0.000 -0.034) 0.034 5.007 ( 0.000 0.000 -4.410) 4.410 5.715 ( 0.000 0.000 1.550) 1.550 5.816 ( 0.000 0.000 -3.034) 3.034 8.545 ( 0.000 0.000 -0.164) 0.164 8.554 ( 0.000 0.000 -0.575) 0.575 10.684 ( 0.000 0.000 1.106) 1.106 10.693 ( 0.000 0.000 0.394) 0.394 11.105 ( 0.000 0.000 0.322) 0.322 11.106 ( 0.000 0.000 0.236) 0.236 12.929 ( 0.000 0.000 2.080) 2.080 13.014 ( 0.000 0.000 -2.186) 2.186======================= Grid point 166 (56/90) =======================q-point: ( 0.20 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.886 ( -4.664 0.000 4.320) 6.358 0.898 ( 0.858 0.000 7.573) 7.622 0.958 ( -6.307 0.000 13.040) 14.485 0.975 ( -1.018 0.000 3.319) 3.471 1.416 ( 7.239 0.000 -10.183) 12.494 1.520 ( 6.655 0.000 -2.729) 7.192 1.810 ( 0.649 0.000 9.646) 9.668 2.245 ( -6.878 0.000 -6.968) 9.791 2.609 ( 0.696 0.000 0.169) 0.716 2.631 ( 0.635 0.000 -0.383) 0.741 2.750 ( 0.387 0.000 2.337) 2.369 2.830 ( -1.506 0.000 -0.017) 1.506 2.876 ( 2.311 0.000 3.646) 4.317 2.936 ( 1.053 0.000 -1.166) 1.572 2.992 ( -0.540 0.000 -4.524) 4.556 3.029 ( -1.258 0.000 -2.518) 2.815 3.435 ( 2.995 0.000 -1.310) 3.269 3.486 ( 0.715 0.000 -3.306) 3.383 3.869 ( 0.210 0.000 0.885) 0.909 3.872 ( 2.925 0.000 6.605) 7.224 3.885 ( -0.188 0.000 0.161) 0.248 4.058 ( 0.893 0.000 -2.070) 2.254 4.541 ( 0.039 0.000 0.008) 0.040 4.561 ( 0.181 0.000 -0.665) 0.689 4.889 ( -1.000 0.000 -0.251) 1.031 4.965 ( -3.685 0.000 -3.132) 4.836 5.717 ( 0.437 0.000 0.897) 0.998 5.808 ( -0.936 0.000 -3.455) 3.580 8.546 ( 0.094 0.000 -0.202) 0.223 8.553 ( -0.077 0.000 -0.535) 0.540 10.690 ( 0.537 0.000 1.057) 1.185 10.699 ( 0.500 0.000 0.358) 0.615 11.105 ( 0.026 0.000 0.308) 0.309 11.106 ( -0.009 0.000 0.238) 0.238 12.932 ( 0.327 0.000 1.734) 1.764 13.000 ( -1.398 0.000 -1.633) 2.149======================= Grid point 167 (57/90) =======================q-point: ( 0.40 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( -0.862 0.000 11.863) 11.894 0.859 ( -4.404 0.000 14.010) 14.686 0.920 ( 1.472 0.000 6.091) 6.267 0.949 ( -1.570 0.000 4.468) 4.736 1.535 ( 6.092 0.000 -8.309) 10.303 1.607 ( -0.055 0.000 -9.129) 9.129 1.885 ( 8.149 0.000 5.446) 9.801 2.074 ( -10.660 0.000 -3.341) 11.171 2.626 ( 0.924 0.000 0.410) 1.011 2.637 ( -0.149 0.000 0.189) 0.241 2.766 ( 1.316 0.000 1.358) 1.891 2.797 ( -1.867 0.000 0.562) 1.950 2.931 ( 3.331 0.000 1.804) 3.788 2.958 ( 1.169 0.000 -2.444) 2.709 2.978 ( -0.948 0.000 -3.657) 3.777 2.991 ( -2.783 0.000 -0.493) 2.826 3.486 ( 2.066 0.000 -0.163) 2.072 3.503 ( 0.396 0.000 -0.497) 0.635 3.874 ( 0.326 0.000 0.639) 0.718 3.880 ( -0.312 0.000 0.364) 0.480 3.952 ( 5.235 0.000 3.394) 6.239 4.039 ( -3.264 0.000 -0.362) 3.284 4.546 ( 0.529 0.000 -0.613) 0.810 4.558 ( -0.557 0.000 -1.028) 1.169 4.874 ( 0.058 0.000 -0.366) 0.371 4.901 ( -2.677 0.000 -1.565) 3.101 5.738 ( 1.851 0.000 -1.207) 2.210 5.778 ( -2.133 0.000 -3.164) 3.816 8.548 ( 0.144 0.000 -0.303) 0.336 8.551 ( -0.133 0.000 -0.430) 0.451 10.701 ( 0.536 0.000 0.833) 0.991 10.706 ( 0.082 0.000 0.501) 0.508 11.106 ( 0.036 0.000 0.277) 0.280 11.106 ( -0.026 0.000 0.250) 0.252 12.944 ( 1.011 0.000 0.804) 1.292 12.969 ( -1.650 0.000 -0.435) 1.707======================= Grid point 170 (58/90) =======================q-point: ( 0.00 0.10 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( 0.000 3.150 4.742) 5.693 1.001 ( 0.000 -3.356 11.400) 11.884 1.012 ( 0.000 6.918 11.538) 13.453 1.239 ( 0.000 20.960 0.785) 20.975 1.271 ( 0.000 -1.350 -7.412) 7.534 1.439 ( 0.000 0.785 -6.562) 6.608 1.832 ( 0.000 3.485 7.768) 8.514 2.223 ( 0.000 -7.818 -8.347) 11.436 2.621 ( 0.000 1.750 -0.182) 1.759 2.637 ( 0.000 1.409 -0.540) 1.509 2.771 ( 0.000 -0.512 3.618) 3.654 2.887 ( 0.000 5.405 3.219) 6.291 2.889 ( 0.000 3.282 0.215) 3.289 2.989 ( 0.000 6.086 -1.071) 6.180 2.995 ( 0.000 -0.568 -1.925) 2.007 3.054 ( 0.000 1.122 -3.707) 3.874 3.405 ( 0.000 0.906 -3.389) 3.508 3.429 ( 0.000 -4.618 -4.488) 6.440 3.720 ( 0.000 -8.526 9.744) 12.947 3.853 ( 0.000 -3.279 0.894) 3.399 3.927 ( 0.000 1.823 -0.586) 1.915 4.006 ( 0.000 -3.583 -2.625) 4.441 4.496 ( 0.000 -4.601 0.060) 4.602 4.501 ( 0.000 -5.452 -0.059) 5.452 4.907 ( 0.000 0.911 0.401) 0.995 5.011 ( 0.000 0.810 -4.013) 4.094 5.697 ( 0.000 -1.800 1.199) 2.163 5.757 ( 0.000 -5.179 -1.091) 5.293 8.614 ( 0.000 6.026 -0.283) 6.032 8.624 ( 0.000 7.264 -0.712) 7.298 10.569 ( 0.000 -9.981 0.852) 10.018 10.576 ( 0.000 -10.174 0.367) 10.181 11.221 ( 0.000 9.871 0.123) 9.872 11.239 ( 0.000 11.396 -1.032) 11.442 12.889 ( 0.000 -4.037 1.797) 4.419 12.954 ( 0.000 -5.785 -1.262) 5.921======================= Grid point 171 (59/90) =======================q-point: ( 0.20 0.10 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.854 ( -6.698 -2.520 12.570) 14.464 0.933 ( -3.364 3.543 4.978) 6.975 1.093 ( 1.746 9.327 3.813) 10.226 1.190 ( -0.897 18.895 2.488) 19.079 1.435 ( 10.325 -3.855 -4.439) 11.881 1.472 ( 4.161 4.133 -5.500) 8.040 1.820 ( -0.776 2.403 7.941) 8.333 2.167 ( -5.791 -6.845 -6.838) 11.276 2.626 ( 0.632 1.638 0.097) 1.759 2.647 ( 0.815 1.649 -0.324) 1.868 2.771 ( 0.281 -0.312 2.210) 2.250 2.865 ( -1.697 4.319 1.374) 4.839 2.907 ( 1.430 2.930 1.663) 3.660 2.980 ( -0.295 2.212 -1.547) 2.715 3.004 ( 0.155 2.448 -1.273) 2.764 3.050 ( -0.752 2.595 -4.101) 4.911 3.419 ( 2.216 -2.311 -1.806) 3.676 3.467 ( 3.062 -0.793 -3.302) 4.573 3.689 ( -1.780 -10.554 5.775) 12.162 3.851 ( -2.665 -3.090 -1.382) 4.308 3.946 ( 3.535 -0.974 1.549) 3.980 4.034 ( 1.764 -1.529 0.332) 2.358 4.495 ( -0.027 -4.666 -0.086) 4.667 4.503 ( 0.107 -5.522 -0.259) 5.529 4.900 ( -0.640 1.260 0.207) 1.428 4.978 ( -2.977 1.519 -3.103) 4.561 5.698 ( 0.303 -1.977 0.739) 2.132 5.758 ( -0.137 -4.464 -1.887) 4.848 8.614 ( 0.032 6.116 -0.303) 6.123 8.622 ( -0.136 7.117 -0.679) 7.151 10.571 ( 0.226 -10.169 0.845) 10.206 10.579 ( 0.182 -10.386 0.372) 10.394 11.223 ( 0.280 10.037 0.081) 10.042 11.238 ( -0.038 11.286 -0.873) 11.319 12.891 ( 0.263 -4.084 1.513) 4.363 12.944 ( -1.020 -5.460 -0.936) 5.633======================= Grid point 172 (60/90) =======================q-point: ( 0.40 0.10 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.791 ( 0.184 0.129 11.434) 11.436 0.846 ( -4.892 3.036 8.319) 10.117 1.127 ( 2.365 12.078 -0.300) 12.311 1.170 ( -1.806 17.317 1.684) 17.492 1.546 ( 4.775 0.050 -2.868) 5.571 1.592 ( 2.100 3.399 -4.111) 5.733 1.853 ( 6.229 -2.395 4.873) 8.264 2.020 ( -9.475 -4.793 -2.557) 10.922 2.642 ( 0.917 1.551 0.507) 1.871 2.654 ( -0.219 1.654 0.513) 1.746 2.790 ( 1.717 1.081 0.099) 2.031 2.828 ( -2.130 2.849 0.130) 3.560 2.941 ( 2.039 1.393 1.652) 2.971 2.972 ( -0.928 0.289 -0.517) 1.101 3.005 ( 0.284 3.427 -1.656) 3.817 3.024 ( -1.656 3.708 -3.840) 5.589 3.478 ( 3.263 -0.955 0.081) 3.401 3.511 ( 0.495 1.043 -0.311) 1.195 3.692 ( 2.785 -12.968 -0.650) 13.280 3.775 ( -4.922 -8.639 -3.500) 10.541 4.012 ( 2.858 0.267 3.984) 4.910 4.046 ( -0.662 -0.290 3.427) 3.502 4.497 ( 0.223 -4.914 -0.361) 4.933 4.502 ( -0.237 -5.396 -0.490) 5.424 4.895 ( 0.504 2.155 -0.329) 2.237 4.924 ( -2.458 2.359 -1.718) 3.816 5.714 ( 1.452 -2.373 -0.913) 2.928 5.744 ( -1.379 -3.270 -2.237) 4.195 8.616 ( 0.142 6.379 -0.403) 6.393 8.619 ( -0.203 6.763 -0.562) 6.789 10.577 ( 0.301 -10.534 0.720) 10.563 10.580 ( -0.054 -10.646 0.500) 10.657 11.230 ( 0.383 10.464 -0.109) 10.472 11.236 ( -0.236 10.950 -0.485) 10.963 12.901 ( 0.796 -4.305 0.769) 4.445 12.921 ( -1.255 -4.809 -0.151) 4.972======================= Grid point 175 (61/90) =======================q-point: ( 0.00 0.20 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.889 ( 0.000 -4.531 10.020) 10.997 1.023 ( 0.000 -2.736 10.233) 10.593 1.126 ( 0.000 11.602 2.818) 11.940 1.271 ( 0.000 1.695 -3.297) 3.707 1.501 ( 0.000 2.776 -4.928) 5.656 1.702 ( 0.000 24.786 -0.078) 24.786 2.023 ( 0.000 16.412 1.832) 16.514 2.058 ( 0.000 -8.734 -8.614) 12.267 2.664 ( 0.000 2.567 -0.482) 2.611 2.677 ( 0.000 2.827 -0.106) 2.829 2.750 ( 0.000 -0.636 1.477) 1.608 2.916 ( 0.000 -1.068 -2.822) 3.018 2.983 ( 0.000 3.224 1.806) 3.695 3.001 ( 0.000 -0.169 0.701) 0.721 3.054 ( 0.000 0.505 0.790) 0.938 3.133 ( 0.000 7.190 -1.023) 7.263 3.347 ( 0.000 -2.641 -1.309) 2.948 3.441 ( 0.000 2.011 -3.101) 3.696 3.547 ( 0.000 -9.134 10.864) 14.194 3.778 ( 0.000 -4.133 0.742) 4.199 3.912 ( 0.000 -5.693 -3.958) 6.933 3.924 ( 0.000 -1.962 -2.460) 3.147 4.368 ( 0.000 -8.113 -0.066) 8.113 4.372 ( 0.000 -8.190 -0.268) 8.194 4.937 ( 0.000 2.334 1.302) 2.672 5.046 ( 0.000 2.793 -3.635) 4.584 5.648 ( 0.000 -5.645 0.844) 5.708 5.649 ( 0.000 -3.303 0.474) 3.337 8.771 ( 0.000 10.024 0.036) 10.024 8.791 ( 0.000 9.806 -0.689) 9.830 10.346 ( 0.000 -12.771 0.417) 12.778 10.350 ( 0.000 -12.950 0.249) 12.952 11.437 ( 0.000 12.163 -0.035) 12.163 11.477 ( 0.000 12.787 -2.294) 12.991 12.779 ( 0.000 -7.274 1.170) 7.367 12.812 ( 0.000 -8.649 -0.273) 8.653======================= Grid point 176 (62/90) =======================q-point: ( 0.20 0.20 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.827 ( -1.610 1.515 8.887) 9.158 1.058 ( -1.358 7.113 0.564) 7.264 1.185 ( 4.173 3.031 2.908) 5.921 1.326 ( 6.563 -1.959 -1.438) 6.999 1.479 ( -1.319 4.729 -1.839) 5.243 1.741 ( 4.390 21.662 1.474) 22.152 1.965 ( -5.303 5.308 0.617) 7.529 2.054 ( -1.568 3.322 -3.599) 5.143 2.667 ( 0.497 2.533 0.056) 2.582 2.690 ( 0.762 2.545 0.658) 2.736 2.761 ( 1.466 0.240 0.040) 1.486 2.906 ( -1.413 -0.453 -1.858) 2.377 2.979 ( 0.102 3.176 1.408) 3.476 2.996 ( -0.595 1.339 1.668) 2.220 3.064 ( 0.781 0.360 -1.226) 1.497 3.128 ( -0.649 5.148 -2.748) 5.872 3.360 ( 1.476 -2.807 0.977) 3.318 3.436 ( 0.292 -5.042 -2.015) 5.438 3.542 ( -0.133 -1.943 3.470) 3.979 3.755 ( -5.803 -6.487 -3.618) 9.425 3.880 ( 3.287 -4.179 1.733) 5.592 3.989 ( 2.261 -3.886 1.235) 4.662 4.368 ( -0.024 -8.145 -0.066) 8.145 4.371 ( -0.082 -8.225 -0.238) 8.229 4.940 ( 0.404 3.005 0.924) 3.169 5.027 ( -1.773 3.512 -3.107) 5.013 5.640 ( 0.100 -4.140 0.635) 4.189 5.665 ( 0.673 -4.696 -0.424) 4.763 8.772 ( 0.126 10.011 -0.038) 10.012 8.789 ( -0.212 9.868 -0.676) 9.894 10.346 ( 0.021 -12.810 0.413) 12.816 10.350 ( -0.025 -13.005 0.259) 13.007 11.441 ( 0.478 12.196 -0.136) 12.206 11.475 ( -0.282 12.693 -1.977) 12.850 12.780 ( 0.142 -7.323 0.998) 7.392 12.807 ( -0.485 -8.429 -0.179) 8.445======================= Grid point 177 (63/90) =======================q-point: ( 0.40 0.20 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.867 ( 5.288 8.497 4.791) 11.096 0.985 ( -6.059 11.133 1.678) 12.786 1.245 ( 4.067 1.421 -7.417) 8.577 1.338 ( -4.925 -0.410 -10.398) 11.513 1.601 ( 12.247 2.176 10.444) 16.242 1.805 ( -6.507 8.966 9.189) 14.394 1.876 ( 3.880 8.436 -1.405) 9.391 1.988 ( -5.340 9.579 -0.059) 10.967 2.681 ( 0.832 2.414 0.867) 2.696 2.693 ( -0.384 2.211 1.610) 2.762 2.807 ( 3.126 1.319 -1.639) 3.768 2.864 ( -2.795 0.836 -1.320) 3.202 2.985 ( 0.260 2.761 2.003) 3.421 2.988 ( -0.149 1.126 1.915) 2.227 3.077 ( 0.929 2.912 -2.403) 3.888 3.104 ( -1.758 3.889 -4.544) 6.234 3.416 ( 4.202 -9.125 -0.919) 10.088 3.454 ( 0.647 -8.352 -2.779) 8.826 3.545 ( 0.895 2.209 -0.920) 2.554 3.621 ( -7.015 -5.361 -4.818) 10.058 3.956 ( 3.570 -5.106 5.799) 8.512 4.000 ( -0.970 -4.675 4.892) 6.836 4.368 ( 0.033 -8.221 -0.099) 8.221 4.369 ( -0.110 -8.264 -0.166) 8.266 4.956 ( 1.376 4.197 -0.197) 4.421 4.990 ( -2.039 4.411 -1.821) 5.189 5.651 ( 0.939 -4.143 -0.452) 4.272 5.667 ( -0.504 -4.475 -1.095) 4.635 8.776 ( 0.330 9.997 -0.270) 10.006 8.783 ( -0.382 9.961 -0.542) 9.983 10.347 ( 0.069 -12.933 0.374) 12.939 10.349 ( -0.071 -13.033 0.306) 13.037 11.453 ( 0.727 12.303 -0.526) 12.336 11.466 ( -0.606 12.490 -1.238) 12.565 12.786 ( 0.428 -7.531 0.572) 7.564 12.796 ( -0.639 -7.949 0.116) 7.976======================= Grid point 180 (64/90) =======================q-point: ( 0.00 0.30 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.862 ( 0.000 2.332 5.137) 5.642 1.030 ( 0.000 4.798 1.188) 4.942 1.304 ( 0.000 0.384 1.297) 1.353 1.400 ( 0.000 15.902 0.675) 15.916 1.566 ( 0.000 6.037 -1.433) 6.205 1.898 ( 0.000 -6.862 -11.444) 13.344 2.125 ( 0.000 16.758 3.605) 17.141 2.349 ( 0.000 14.203 -0.645) 14.218 2.712 ( 0.000 2.210 -0.081) 2.211 2.715 ( 0.000 -0.106 2.163) 2.165 2.793 ( 0.000 6.579 -3.931) 7.664 2.871 ( 0.000 -3.715 -3.411) 5.044 2.944 ( 0.000 -2.220 0.340) 2.246 2.991 ( 0.000 -2.003 -1.970) 2.810 3.124 ( 0.000 4.756 3.755) 6.059 3.199 ( 0.000 -1.311 2.791) 3.084 3.353 ( 0.000 -0.359 0.034) 0.360 3.407 ( 0.000 -1.012 10.105) 10.156 3.434 ( 0.000 -3.584 0.238) 3.592 3.706 ( 0.000 -2.910 -1.946) 3.501 3.824 ( 0.000 -2.777 -4.579) 5.355 3.870 ( 0.000 -3.166 -2.884) 4.282 4.188 ( 0.000 -10.865 0.169) 10.866 4.195 ( 0.000 -9.837 -0.574) 9.853 4.999 ( 0.000 4.081 1.927) 4.513 5.113 ( 0.000 4.005 -3.417) 5.265 5.539 ( 0.000 -5.551 1.660) 5.794 5.578 ( 0.000 -4.086 -0.288) 4.096 8.989 ( 0.000 12.581 -0.065) 12.581 8.997 ( 0.000 11.766 -0.253) 11.769 10.089 ( 0.000 -14.167 0.153) 14.168 10.089 ( 0.000 -13.916 0.096) 13.917 11.678 ( 0.000 12.854 -0.134) 12.854 11.720 ( 0.000 12.504 -2.280) 12.710 12.616 ( 0.000 -9.602 0.492) 9.614 12.629 ( 0.000 -10.414 -0.047) 10.414======================= Grid point 181 (65/90) =======================q-point: ( 0.20 0.30 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( 7.588 9.152 0.730) 11.911 1.099 ( 6.151 1.752 -1.042) 6.479 1.330 ( 3.081 2.727 2.811) 4.983 1.399 ( -1.239 14.119 0.126) 14.174 1.524 ( -3.511 3.733 -1.046) 5.230 1.865 ( -3.742 -6.239 -7.239) 10.263 2.140 ( 2.025 16.462 3.453) 16.942 2.340 ( -1.258 14.094 0.315) 14.153 2.719 ( 0.735 2.716 0.524) 2.863 2.722 ( 0.614 0.341 2.229) 2.338 2.816 ( 2.187 6.167 -3.764) 7.549 2.884 ( 0.828 -1.960 -2.606) 3.364 2.945 ( 0.509 -3.309 -0.162) 3.352 3.005 ( 1.531 -3.072 -3.368) 4.809 3.099 ( -2.331 4.233 3.752) 6.118 3.170 ( -2.485 -1.682 2.216) 3.730 3.315 ( -4.202 -1.137 1.943) 4.767 3.364 ( 0.131 -1.862 -0.719) 2.000 3.522 ( 4.103 -2.473 3.324) 5.831 3.654 ( -4.823 -2.099 -4.247) 6.761 3.818 ( 1.089 -2.134 -0.437) 2.436 3.896 ( 0.869 -5.151 0.930) 5.306 4.188 ( 0.005 -10.701 -0.005) 10.701 4.194 ( -0.071 -9.832 -0.539) 9.847 5.015 ( 1.617 4.715 1.390) 5.175 5.108 ( -0.586 4.773 -3.036) 5.687 5.543 ( 0.475 -5.540 1.146) 5.677 5.580 ( 0.081 -4.510 -0.583) 4.548 8.989 ( 0.017 12.459 -0.062) 12.459 8.998 ( -0.030 11.913 -0.320) 11.918 10.088 ( -0.025 -14.128 0.146) 14.128 10.089 ( -0.031 -13.950 0.102) 13.950 11.682 ( 0.455 12.805 -0.242) 12.815 11.717 ( -0.349 12.513 -1.988) 12.675 12.616 ( 0.044 -9.641 0.409) 9.650 12.627 ( -0.183 -10.301 -0.038) 10.303======================= Grid point 182 (66/90) =======================q-point: ( 0.40 0.30 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.114 ( 10.199 16.151 -2.819) 19.308 1.215 ( 5.331 5.947 -5.532) 9.716 1.303 ( -6.327 11.685 -1.895) 13.422 1.347 ( -5.293 3.847 -5.325) 8.436 1.562 ( 9.164 -3.736 7.330) 12.315 1.748 ( -8.841 -5.264 2.309) 10.545 2.207 ( 4.749 15.592 2.812) 16.540 2.293 ( -3.829 14.563 1.977) 15.188 2.733 ( 0.542 2.807 1.471) 3.215 2.734 ( 0.473 2.010 2.452) 3.206 2.856 ( 1.695 4.117 -2.066) 4.908 2.881 ( -1.026 1.472 -0.945) 2.028 2.972 ( 2.063 -3.590 -0.627) 4.188 3.016 ( -2.197 -2.497 -0.697) 3.398 3.088 ( 3.329 -1.273 -2.930) 4.613 3.137 ( -1.222 -0.082 -1.902) 2.262 3.269 ( -0.429 -1.634 -1.208) 2.077 3.319 ( -4.633 -5.494 -3.787) 8.123 3.572 ( 1.353 -0.464 0.491) 1.512 3.590 ( -1.391 1.021 -2.051) 2.680 3.853 ( 2.177 -4.740 4.717) 7.033 3.889 ( -1.417 -6.045 4.728) 7.804 4.189 ( 0.122 -10.327 -0.280) 10.331 4.192 ( -0.191 -9.977 -0.438) 9.989 5.052 ( 2.198 5.753 0.024) 6.159 5.089 ( -1.530 5.836 -1.736) 6.278 5.558 ( 1.010 -5.497 -0.041) 5.589 5.575 ( -0.662 -5.152 -0.784) 5.253 8.991 ( 0.196 12.296 -0.172) 12.299 8.995 ( -0.205 12.116 -0.316) 12.122 10.088 ( -0.007 -14.063 0.131) 14.063 10.088 ( -0.028 -14.005 0.115) 14.006 11.694 ( 0.720 12.686 -0.629) 12.722 11.707 ( -0.655 12.569 -1.302) 12.653 12.618 ( 0.167 -9.785 0.214) 9.789 12.622 ( -0.253 -10.039 0.037) 10.042======================= Grid point 185 (67/90) =======================q-point: ( 0.00 0.40 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( 0.000 7.785 1.424) 7.914 1.183 ( 0.000 7.097 -7.911) 10.628 1.281 ( 0.000 0.326 1.731) 1.762 1.602 ( 0.000 -1.213 -9.411) 9.489 1.755 ( 0.000 13.004 3.384) 13.437 1.892 ( 0.000 11.834 -2.736) 12.146 2.254 ( 0.000 -4.685 4.004) 6.163 2.459 ( 0.000 -4.669 -2.635) 5.361 2.699 ( 0.000 -0.044 0.813) 0.814 2.743 ( 0.000 0.720 0.944) 1.187 2.822 ( 0.000 0.563 -0.771) 0.954 2.943 ( 0.000 -0.177 1.270) 1.283 2.966 ( 0.000 5.378 -6.249) 8.245 2.967 ( 0.000 3.684 -0.290) 3.695 3.120 ( 0.000 -1.681 5.625) 5.870 3.202 ( 0.000 2.519 2.506) 3.553 3.333 ( 0.000 -0.333 -0.960) 1.016 3.334 ( 0.000 -4.596 0.177) 4.599 3.494 ( 0.000 6.345 6.604) 9.159 3.675 ( 0.000 -0.839 -1.600) 1.806 3.799 ( 0.000 -0.289 -5.436) 5.444 3.814 ( 0.000 -2.541 -2.152) 3.330 3.970 ( 0.000 -10.918 2.046) 11.108 4.003 ( 0.000 -9.480 -1.453) 9.591 5.089 ( 0.000 5.123 1.793) 5.428 5.183 ( 0.000 2.580 -2.550) 3.628 5.445 ( 0.000 -3.741 1.615) 4.075 5.496 ( 0.000 -4.264 -0.777) 4.334 9.243 ( 0.000 13.778 0.026) 13.778 9.248 ( 0.000 14.250 -0.295) 14.254 9.809 ( 0.000 -14.904 0.132) 14.905 9.815 ( 0.000 -14.632 -0.170) 14.633 11.927 ( 0.000 13.088 -0.181) 13.090 11.958 ( 0.000 12.339 -1.677) 12.453 12.414 ( 0.000 -11.863 -0.107) 11.863 12.416 ( 0.000 -11.163 -0.190) 11.165======================= Grid point 186 (68/90) =======================q-point: ( 0.20 0.40 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( 10.599 5.934 1.055) 12.193 1.236 ( 5.698 8.252 -7.191) 12.340 1.327 ( 4.826 0.623 2.203) 5.341 1.617 ( 0.449 0.258 -6.016) 6.038 1.687 ( -6.201 12.989 2.058) 14.540 1.861 ( -3.899 12.347 -3.461) 13.402 2.257 ( 0.949 -6.015 2.402) 6.546 2.444 ( -1.670 -5.030 -2.726) 5.960 2.715 ( 1.609 0.131 0.730) 1.772 2.761 ( 1.759 0.635 1.013) 2.127 2.831 ( 0.856 -0.005 -1.412) 1.651 2.930 ( -1.624 -2.057 -0.480) 2.665 2.955 ( -0.303 4.558 -0.035) 4.568 2.999 ( 2.249 6.683 -5.002) 8.645 3.101 ( -1.599 -1.510 5.171) 5.619 3.179 ( -2.186 1.919 1.790) 3.415 3.303 ( -2.318 -1.342 1.028) 2.869 3.332 ( -0.342 0.907 -0.683) 1.186 3.506 ( 1.139 1.274 5.094) 5.373 3.646 ( -2.877 -0.481 -2.730) 3.995 3.793 ( -0.086 -1.051 -0.621) 1.224 3.816 ( -0.143 -2.107 -0.761) 2.245 3.977 ( 0.638 -10.268 0.474) 10.298 4.004 ( -0.049 -9.428 -1.403) 9.532 5.116 ( 2.627 5.611 1.331) 6.337 5.197 ( 1.184 3.918 -2.517) 4.805 5.441 ( -0.256 -4.599 1.350) 4.800 5.490 ( -0.718 -4.770 -0.931) 4.913 9.243 ( 0.015 13.912 -0.003) 13.912 9.248 ( -0.004 14.126 -0.292) 14.129 9.809 ( 0.037 -14.879 0.107) 14.879 9.814 ( -0.079 -14.656 -0.137) 14.657 11.930 ( 0.322 13.010 -0.262) 13.016 11.955 ( -0.269 12.395 -1.479) 12.485 12.414 ( -0.013 -11.725 -0.127) 11.726 12.416 ( -0.034 -11.264 -0.200) 11.266======================= Grid point 187 (69/90) =======================q-point: ( 0.40 0.40 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.276 ( 8.776 3.818 -0.565) 9.587 1.363 ( 3.221 7.251 -3.739) 8.771 1.451 ( 7.827 -1.175 3.786) 8.774 1.577 ( -5.079 2.269 -0.938) 5.641 1.593 ( 0.442 17.203 -1.457) 17.270 1.734 ( -9.379 13.645 -3.438) 16.911 2.309 ( 4.389 -7.268 -1.591) 8.638 2.393 ( -3.901 -6.168 -2.906) 7.856 2.754 ( 2.401 0.765 0.743) 2.627 2.787 ( -0.163 2.142 1.701) 2.740 2.850 ( 1.615 -4.862 -3.714) 6.328 2.892 ( -2.275 -3.588 -1.755) 4.597 2.962 ( 1.614 6.034 1.126) 6.346 3.007 ( -2.051 7.334 -1.457) 7.753 3.092 ( 1.251 -0.049 1.233) 1.757 3.132 ( -2.608 -0.435 -0.477) 2.687 3.284 ( 0.772 3.805 2.082) 4.406 3.314 ( -1.644 3.474 0.314) 3.856 3.535 ( 2.029 -3.710 2.793) 5.068 3.584 ( -3.247 -2.752 -0.368) 4.272 3.798 ( 0.527 -0.968 2.594) 2.818 3.809 ( -0.552 -0.938 1.050) 1.512 3.989 ( 0.582 -9.743 -0.831) 9.796 3.999 ( -0.440 -9.532 -1.241) 9.623 5.172 ( 2.915 6.592 0.151) 7.209 5.208 ( -0.571 6.372 -1.542) 6.581 5.444 ( 0.838 -6.202 0.223) 6.262 5.469 ( -1.451 -5.893 -0.871) 6.131 9.244 ( 0.139 14.012 -0.104) 14.013 9.247 ( -0.132 14.042 -0.234) 14.045 9.811 ( 0.079 -14.809 0.038) 14.809 9.812 ( -0.105 -14.722 -0.056) 14.723 11.938 ( 0.516 12.803 -0.542) 12.825 11.948 ( -0.484 12.563 -1.010) 12.613 12.414 ( 0.014 -11.528 -0.174) 11.529 12.415 ( -0.043 -11.402 -0.205) 11.404======================= Grid point 190 (70/90) =======================q-point: ( 0.00 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( 0.000 -7.468 -0.675) 7.498 1.123 ( 0.000 7.468 -0.675) 7.498 1.454 ( 0.000 -10.925 -10.034) 14.833 1.454 ( 0.000 10.925 -10.034) 14.833 2.034 ( 0.000 -15.021 5.185) 15.890 2.034 ( 0.000 15.021 5.185) 15.890 2.216 ( 0.000 -17.567 -2.783) 17.786 2.216 ( 0.000 17.567 -2.783) 17.786 2.726 ( 0.000 -1.844 0.701) 1.972 2.726 ( 0.000 1.844 0.701) 1.972 2.882 ( 0.000 -4.224 2.775) 5.054 2.882 ( 0.000 4.224 2.775) 5.054 3.009 ( 0.000 -0.250 -1.131) 1.159 3.009 ( 0.000 0.250 -1.131) 1.159 3.188 ( 0.000 -3.561 -0.651) 3.620 3.188 ( 0.000 3.561 -0.651) 3.620 3.317 ( 0.000 -1.272 0.557) 1.389 3.317 ( 0.000 1.272 0.557) 1.389 3.625 ( 0.000 -6.036 0.964) 6.112 3.625 ( 0.000 6.036 0.964) 6.112 3.784 ( 0.000 -0.442 -1.043) 1.133 3.784 ( 0.000 0.442 -1.043) 1.133 3.872 ( 0.000 -2.775 -1.127) 2.995 3.872 ( 0.000 2.775 -1.127) 2.995 5.178 ( 0.000 -3.309 0.263) 3.320 5.178 ( 0.000 3.309 0.263) 3.320 5.428 ( 0.000 -2.137 -0.213) 2.147 5.428 ( 0.000 2.137 -0.213) 2.147 9.512 ( 0.000 -5.253 -0.076) 5.253 9.512 ( 0.000 5.253 -0.076) 5.253 9.539 ( 0.000 -5.226 -0.138) 5.228 9.539 ( 0.000 5.226 -0.138) 5.228 12.176 ( 0.000 -11.567 -0.248) 11.570 12.176 ( 0.000 11.567 -0.248) 11.570 12.193 ( 0.000 -10.787 -0.848) 10.820 12.193 ( 0.000 10.787 -0.848) 10.820======================= Grid point 192 (71/90) =======================q-point: ( 0.20 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.199 ( 7.418 -5.734 1.062) 9.436 1.199 ( 7.418 5.734 1.062) 9.436 1.492 ( 3.007 -9.692 -7.977) 12.908 1.492 ( 3.007 9.692 -7.977) 12.908 1.998 ( -2.638 -17.390 2.692) 17.794 1.998 ( -2.638 17.390 2.692) 17.794 2.195 ( -2.550 -17.907 -3.822) 18.487 2.195 ( -2.550 17.907 -3.821) 18.486 2.740 ( 1.511 -1.783 0.324) 2.360 2.740 ( 1.511 1.783 0.324) 2.360 2.880 ( -0.903 -3.211 1.394) 3.615 2.880 ( -0.903 3.211 1.394) 3.615 3.020 ( 1.417 -1.909 0.009) 2.377 3.020 ( 1.417 1.909 0.009) 2.377 3.162 ( -2.435 -3.093 -0.580) 3.979 3.162 ( -2.435 3.093 -0.580) 3.979 3.332 ( 1.736 -1.865 1.208) 2.820 3.332 ( 1.736 1.865 1.208) 2.820 3.578 ( -4.458 -6.027 2.033) 7.767 3.578 ( -4.458 6.027 2.033) 7.767 3.800 ( 1.480 -2.282 -0.782) 2.830 3.800 ( 1.480 2.282 -0.782) 2.830 3.873 ( -0.132 -2.346 -1.379) 2.724 3.873 ( -0.132 2.346 -1.379) 2.724 5.211 ( 3.325 -3.230 -0.009) 4.635 5.211 ( 3.325 3.230 -0.009) 4.635 5.412 ( -1.708 -2.345 -0.335) 2.920 5.412 ( -1.708 2.345 -0.335) 2.920 9.515 ( 0.251 -5.380 -0.077) 5.387 9.515 ( 0.251 5.380 -0.077) 5.387 9.536 ( -0.261 -5.335 -0.134) 5.343 9.536 ( -0.261 5.335 -0.134) 5.343 12.177 ( 0.174 -11.485 -0.286) 11.490 12.177 ( 0.174 11.485 -0.286) 11.490 12.192 ( -0.165 -10.845 -0.773) 10.874 12.192 ( -0.166 10.845 -0.773) 10.874======================= Grid point 194 (72/90) =======================q-point: ( 0.40 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.363 ( 9.099 -4.733 2.881) 10.653 1.363 ( 9.099 4.733 2.881) 10.653 1.497 ( -3.893 -5.886 -0.359) 7.066 1.497 ( -3.893 5.886 -0.359) 7.066 2.002 ( 4.019 -21.231 -4.464) 22.065 2.002 ( 4.019 21.231 -4.464) 22.065 2.112 ( -6.133 -19.886 -6.020) 21.663 2.112 ( -6.133 19.886 -6.020) 21.663 2.781 ( 2.795 -1.832 -0.411) 3.367 2.781 ( 2.795 1.832 -0.411) 3.367 2.839 ( -3.109 -2.103 -0.556) 3.795 2.839 ( -3.109 2.103 -0.556) 3.795 3.062 ( 2.698 -3.243 1.132) 4.368 3.062 ( 2.698 3.243 1.132) 4.368 3.112 ( -2.680 -2.579 0.315) 3.733 3.112 ( -2.680 2.579 0.315) 3.733 3.386 ( 4.132 -2.730 2.591) 5.589 3.386 ( 4.132 2.730 2.591) 5.589 3.480 ( -5.537 -4.463 3.184) 7.792 3.480 ( -5.537 4.463 3.184) 7.792 3.832 ( 1.759 -2.088 -0.810) 2.848 3.832 ( 1.759 2.088 -0.810) 2.848 3.861 ( -1.208 -1.905 -1.238) 2.573 3.861 ( -1.208 1.905 -1.238) 2.573 5.288 ( 4.434 -3.075 -0.427) 5.413 5.288 ( 4.434 3.075 -0.427) 5.413 5.364 ( -3.453 -2.766 -0.519) 4.455 5.364 ( -3.453 2.766 -0.519) 4.455 9.521 ( 0.419 -5.555 -0.091) 5.572 9.521 ( 0.419 5.555 -0.091) 5.571 9.529 ( -0.426 -5.524 -0.116) 5.542 9.529 ( -0.426 5.524 -0.116) 5.542 12.182 ( 0.283 -11.271 -0.405) 11.282 12.182 ( 0.283 11.271 -0.405) 11.282 12.187 ( -0.278 -11.021 -0.593) 11.041 12.187 ( -0.278 11.021 -0.593) 11.041======================= Grid point 220 (73/90) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( 0.000 0.000 -2.215) 2.215 0.994 ( 0.000 0.000 2.215) 2.215 1.057 ( 0.000 0.000 -9.949) 9.949 1.057 ( 0.000 0.000 9.949) 9.949 1.310 ( 0.000 0.000 -10.700) 10.700 1.310 ( 0.000 0.000 10.700) 10.700 2.098 ( 0.000 0.000 -13.801) 13.801 2.098 ( 0.000 0.000 13.801) 13.801 2.610 ( 0.000 0.000 -0.631) 0.631 2.610 ( 0.000 0.000 0.631) 0.631 2.813 ( 0.000 0.000 -3.065) 3.065 2.813 ( 0.000 0.000 3.065) 3.065 2.929 ( 0.000 0.000 -1.420) 1.420 2.929 ( 0.000 0.000 1.420) 1.420 2.951 ( 0.000 0.000 -4.972) 4.972 2.951 ( 0.000 0.000 4.972) 4.972 3.403 ( 0.000 0.000 -2.143) 2.143 3.403 ( 0.000 0.000 2.143) 2.143 3.883 ( 0.000 0.000 -0.521) 0.521 3.883 ( 0.000 0.000 0.521) 0.521 3.971 ( 0.000 0.000 -4.920) 4.920 3.971 ( 0.000 0.000 4.920) 4.920 4.551 ( 0.000 0.000 -0.422) 0.422 4.551 ( 0.000 0.000 0.422) 0.422 4.930 ( 0.000 0.000 -2.927) 2.927 4.930 ( 0.000 0.000 2.927) 2.927 5.757 ( 0.000 0.000 -2.601) 2.601 5.757 ( 0.000 0.000 2.601) 2.601 8.545 ( 0.000 0.000 -0.219) 0.219 8.545 ( 0.000 0.000 0.219) 0.219 10.696 ( 0.000 0.000 -0.144) 0.144 10.696 ( 0.000 0.000 0.144) 0.144 11.109 ( 0.000 0.000 -0.048) 0.048 11.109 ( 0.000 0.000 0.048) 0.048 12.971 ( 0.000 0.000 -2.087) 2.087 12.971 ( 0.000 0.000 2.087) 2.087======================= Grid point 222 (74/90) =======================q-point: ( 0.20 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( -0.172 0.000 -1.794) 1.802 0.992 ( -0.172 0.000 1.794) 1.802 1.029 ( -1.790 0.000 -6.844) 7.075 1.029 ( -1.790 0.000 6.844) 7.075 1.370 ( 4.850 0.000 -7.200) 8.682 1.370 ( 4.850 0.000 7.200) 8.682 2.058 ( -3.666 0.000 -11.688) 12.250 2.058 ( -3.666 0.000 11.688) 12.250 2.619 ( 0.902 0.000 -0.687) 1.133 2.619 ( 0.902 0.000 0.687) 1.133 2.807 ( -0.625 0.000 -2.540) 2.616 2.807 ( -0.625 0.000 2.540) 2.616 2.930 ( 0.088 0.000 -1.101) 1.105 2.930 ( 0.088 0.000 1.101) 1.105 2.957 ( 0.548 0.000 -4.105) 4.142 2.957 ( 0.548 0.000 4.105) 4.142 3.435 ( 3.047 0.000 -1.411) 3.358 3.435 ( 3.047 0.000 1.411) 3.358 3.883 ( -0.002 0.000 -0.421) 0.421 3.883 ( -0.002 0.000 0.421) 0.421 3.988 ( 1.473 0.000 -4.758) 4.981 3.988 ( 1.473 0.000 4.758) 4.981 4.548 ( -0.290 0.000 -0.595) 0.662 4.548 ( -0.290 0.000 0.595) 0.662 4.911 ( -1.801 0.000 -2.135) 2.793 4.911 ( -1.801 0.000 2.135) 2.793 5.749 ( -0.742 0.000 -2.315) 2.431 5.749 ( -0.742 0.000 2.315) 2.431 8.545 ( 0.010 0.000 -0.177) 0.177 8.545 ( 0.010 0.000 0.177) 0.177 10.702 ( 0.478 0.000 -0.172) 0.508 10.702 ( 0.478 0.000 0.172) 0.508 11.109 ( 0.003 0.000 -0.040) 0.040 11.109 ( 0.003 0.000 0.040) 0.040 12.966 ( -0.450 0.000 -1.681) 1.740 12.966 ( -0.450 0.000 1.681) 1.740======================= Grid point 224 (75/90) =======================q-point: ( 0.40 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.989 ( -0.105 0.000 -0.686) 0.694 0.989 ( -0.105 0.000 0.686) 0.694 1.012 ( -0.185 0.000 -3.019) 3.025 1.012 ( -0.185 0.000 3.019) 3.025 1.444 ( 2.289 0.000 -3.371) 4.075 1.444 ( 2.289 0.000 3.371) 4.075 1.994 ( -2.240 0.000 -4.790) 5.288 1.994 ( -2.240 0.000 4.790) 5.288 2.636 ( 0.629 0.000 -0.390) 0.740 2.636 ( 0.629 0.000 0.390) 0.740 2.795 ( -0.455 0.000 -1.042) 1.137 2.795 ( -0.455 0.000 1.042) 1.137 2.931 ( 0.050 0.000 -0.395) 0.399 2.931 ( 0.050 0.000 0.395) 0.399 2.966 ( 0.322 0.000 -1.619) 1.651 2.966 ( 0.322 0.000 1.620) 1.651 3.490 ( 1.972 0.000 -0.568) 2.052 3.490 ( 1.972 0.000 0.568) 2.052 3.883 ( -0.001 0.000 -0.160) 0.160 3.883 ( -0.001 0.000 0.160) 0.160 4.011 ( 0.716 0.000 -2.326) 2.434 4.011 ( 0.716 0.000 2.326) 2.434 4.542 ( -0.227 0.000 -0.354) 0.420 4.542 ( -0.227 0.000 0.354) 0.420 4.880 ( -1.046 0.000 -0.715) 1.267 4.880 ( -1.046 0.000 0.716) 1.267 5.736 ( -0.474 0.000 -1.009) 1.115 5.736 ( -0.474 0.000 1.009) 1.115 8.546 ( 0.006 0.000 -0.068) 0.068 8.546 ( 0.006 0.000 0.068) 0.068 10.710 ( 0.294 0.000 -0.093) 0.308 10.710 ( 0.294 0.000 0.093) 0.308 11.109 ( 0.002 0.000 -0.016) 0.016 11.109 ( 0.002 0.000 0.016) 0.016 12.958 ( -0.277 0.000 -0.638) 0.696 12.958 ( -0.277 0.000 0.638) 0.696======================= Grid point 230 (76/90) =======================q-point: ( 0.00 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.081 ( 0.000 3.432 -6.979) 7.777 1.081 ( 0.000 3.432 6.979) 7.777 1.196 ( 0.000 8.466 -2.486) 8.824 1.196 ( 0.000 8.466 2.486) 8.824 1.252 ( 0.000 3.281 -9.829) 10.362 1.252 ( 0.000 3.281 9.829) 10.362 2.032 ( 0.000 -5.034 -10.342) 11.502 2.032 ( 0.000 -5.034 10.342) 11.502 2.625 ( 0.000 1.503 -0.502) 1.585 2.625 ( 0.000 1.503 0.502) 1.585 2.860 ( 0.000 0.200 -3.811) 3.816 2.860 ( 0.000 0.200 3.811) 3.816 2.956 ( 0.000 6.066 -3.119) 6.821 2.956 ( 0.000 6.066 3.119) 6.821 2.979 ( 0.000 2.243 -1.178) 2.533 2.979 ( 0.000 2.243 1.178) 2.533 3.374 ( 0.000 -2.132 -0.637) 2.225 3.374 ( 0.000 -2.132 0.637) 2.225 3.863 ( 0.000 -2.895 -2.284) 3.688 3.863 ( 0.000 -2.895 2.284) 3.688 3.929 ( 0.000 -3.623 -2.863) 4.618 3.929 ( 0.000 -3.623 2.863) 4.618 4.499 ( 0.000 -5.115 -0.150) 5.117 4.499 ( 0.000 -5.115 0.150) 5.117 4.941 ( 0.000 1.213 -2.786) 3.039 4.941 ( 0.000 1.213 2.786) 3.039 5.726 ( 0.000 -2.938 -1.630) 3.360 5.726 ( 0.000 -2.938 1.630) 3.360 8.613 ( 0.000 6.610 -0.255) 6.615 8.613 ( 0.000 6.610 0.255) 6.615 10.579 ( 0.000 -10.218 -0.141) 10.219 10.579 ( 0.000 -10.218 0.141) 10.219 11.225 ( 0.000 10.099 -0.385) 10.106 11.225 ( 0.000 10.099 0.385) 10.106 12.924 ( 0.000 -4.699 -1.625) 4.973 12.924 ( 0.000 -4.699 1.625) 4.973======================= Grid point 232 (77/90) =======================q-point: ( 0.20 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( -3.748 0.889 -5.443) 6.668 1.011 ( -3.748 0.889 5.443) 6.668 1.159 ( -3.363 7.091 -8.772) 11.771 1.159 ( -3.363 7.091 8.772) 11.771 1.385 ( 9.713 7.035 -2.411) 12.233 1.385 ( 9.713 7.035 2.411) 12.233 2.007 ( -2.529 -4.016 -9.051) 10.220 2.007 ( -2.529 -4.016 9.051) 10.220 2.635 ( 1.005 1.583 -0.676) 1.994 2.635 ( 1.005 1.583 0.676) 1.994 2.844 ( -1.663 0.995 -3.619) 4.105 2.844 ( -1.663 0.995 3.619) 4.105 2.953 ( -0.079 3.870 -3.088) 4.952 2.953 ( -0.079 3.870 3.088) 4.952 2.983 ( 0.319 2.519 -1.843) 3.138 2.983 ( 0.319 2.519 1.843) 3.138 3.415 ( 3.870 -1.731 -1.412) 4.468 3.415 ( 3.870 -1.731 1.412) 4.468 3.789 ( -4.811 -7.502 -4.192) 9.849 3.789 ( -4.811 -7.502 4.192) 9.849 4.005 ( 4.726 -0.212 -2.978) 5.590 4.005 ( 4.726 -0.212 2.978) 5.590 4.498 ( -0.159 -5.012 -0.264) 5.021 4.498 ( -0.159 -5.012 0.264) 5.021 4.925 ( -1.472 1.559 -2.091) 2.995 4.925 ( -1.472 1.559 2.091) 2.995 5.721 ( -0.493 -2.709 -1.596) 3.183 5.721 ( -0.493 -2.709 1.596) 3.183 8.613 ( -0.045 6.572 -0.215) 6.576 8.613 ( -0.045 6.572 0.215) 6.576 10.581 ( 0.198 -10.399 -0.159) 10.402 10.581 ( 0.198 -10.399 0.159) 10.402 11.227 ( 0.166 10.172 -0.326) 10.179 11.227 ( 0.166 10.172 0.326) 10.179 12.920 ( -0.358 -4.612 -1.316) 4.809 12.920 ( -0.358 -4.612 1.316) 4.809======================= Grid point 234 (78/90) =======================q-point: ( 0.40 0.10 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( 0.249 -1.260 -5.027) 5.188 0.982 ( 0.249 -1.260 5.027) 5.188 1.090 ( -3.059 5.483 -6.101) 8.755 1.090 ( -3.059 5.483 6.101) 8.755 1.540 ( 5.410 11.806 -1.700) 13.097 1.540 ( 5.410 11.806 1.700) 13.097 1.952 ( -2.463 -3.803 -4.332) 6.268 1.952 ( -2.463 -3.803 4.331) 6.268 2.655 ( 0.847 1.935 -0.540) 2.181 2.655 ( 0.847 1.935 0.540) 2.181 2.811 ( -1.262 0.793 -1.656) 2.228 2.811 ( -1.262 0.793 1.656) 2.228 2.954 ( 0.091 2.354 -1.082) 2.592 2.954 ( 0.091 2.354 1.082) 2.592 2.989 ( 0.243 2.545 -1.033) 2.757 2.989 ( 0.243 2.545 1.033) 2.757 3.491 ( 3.272 0.071 -1.145) 3.467 3.491 ( 3.272 0.071 1.145) 3.467 3.710 ( -3.032 -12.595 -2.416) 13.178 3.710 ( -3.032 -12.595 2.416) 13.178 4.070 ( 1.897 1.487 -1.136) 2.664 4.070 ( 1.897 1.487 1.136) 2.664 4.494 ( -0.126 -4.809 -0.168) 4.813 4.494 ( -0.126 -4.809 0.168) 4.813 4.900 ( -0.828 2.150 -0.743) 2.421 4.900 ( -0.828 2.150 0.743) 2.421 5.712 ( -0.330 -2.353 -0.759) 2.494 5.712 ( -0.330 -2.353 0.759) 2.494 8.612 ( -0.027 6.512 -0.087) 6.512 8.612 ( -0.027 6.512 0.087) 6.512 10.585 ( 0.121 -10.688 -0.081) 10.689 10.585 ( 0.121 -10.688 0.081) 10.689 11.230 ( 0.104 10.289 -0.133) 10.291 11.230 ( 0.104 10.289 0.133) 10.291 12.914 ( -0.221 -4.472 -0.503) 4.506 12.914 ( -0.221 -4.472 0.503) 4.506======================= Grid point 240 (79/90) =======================q-point: ( 0.00 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( 0.000 -7.450 -5.816) 9.451 1.067 ( 0.000 -7.450 5.816) 9.451 1.200 ( 0.000 8.574 -4.255) 9.572 1.200 ( 0.000 8.574 4.255) 9.572 1.561 ( 0.000 10.979 -10.225) 15.004 1.561 ( 0.000 10.979 10.225) 15.004 2.009 ( 0.000 6.554 -1.754) 6.785 2.009 ( 0.000 6.554 1.754) 6.785 2.665 ( 0.000 2.697 -0.537) 2.750 2.665 ( 0.000 2.697 0.537) 2.750 2.829 ( 0.000 -2.187 -5.102) 5.551 2.829 ( 0.000 -2.187 5.102) 5.551 3.000 ( 0.000 -0.622 -0.153) 0.640 3.000 ( 0.000 -0.622 0.153) 0.640 3.096 ( 0.000 6.118 -2.351) 6.554 3.096 ( 0.000 6.118 2.351) 6.554 3.368 ( 0.000 2.192 -3.226) 3.900 3.368 ( 0.000 2.192 3.226) 3.900 3.750 ( 0.000 -8.129 -7.606) 11.132 3.750 ( 0.000 -8.129 7.606) 11.132 3.863 ( 0.000 -3.370 -2.479) 4.184 3.863 ( 0.000 -3.370 2.479) 4.184 4.368 ( 0.000 -8.261 -0.089) 8.261 4.368 ( 0.000 -8.261 0.089) 8.261 4.980 ( 0.000 2.846 -2.811) 4.000 4.980 ( 0.000 2.846 2.811) 4.000 5.655 ( 0.000 -4.324 -0.097) 4.326 5.655 ( 0.000 -4.324 0.097) 4.326 8.777 ( 0.000 10.054 -0.564) 10.070 8.777 ( 0.000 10.054 0.564) 10.070 10.352 ( 0.000 -12.997 -0.087) 12.997 10.352 ( 0.000 -12.997 0.087) 12.997 11.445 ( 0.000 12.267 -0.933) 12.302 11.445 ( 0.000 12.267 0.933) 12.302 12.800 ( 0.000 -7.988 -0.852) 8.033 12.800 ( 0.000 -7.988 0.852) 8.033======================= Grid point 242 (80/90) =======================q-point: ( 0.20 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.007 ( -3.130 -1.571 -6.926) 7.761 1.007 ( -3.130 -1.571 6.926) 7.761 1.219 ( -1.131 5.201 -4.942) 7.263 1.219 ( -1.131 5.201 4.942) 7.263 1.629 ( 7.347 8.338 -10.338) 15.178 1.629 ( 7.347 8.338 10.338) 15.178 2.002 ( -1.136 7.993 -3.073) 8.639 2.002 ( -1.136 7.993 3.073) 8.639 2.677 ( 1.270 2.849 -0.959) 3.264 2.677 ( 1.270 2.849 0.959) 3.264 2.829 ( -0.211 -1.454 -5.042) 5.252 2.829 ( -0.211 -1.454 5.042) 5.252 3.002 ( 0.159 -0.130 -1.284) 1.300 3.002 ( 0.159 -0.130 1.284) 1.300 3.072 ( -1.814 5.587 -2.602) 6.425 3.072 ( -1.814 5.587 2.602) 6.425 3.391 ( 1.883 -0.541 -2.292) 3.016 3.391 ( 1.883 -0.541 2.292) 3.016 3.643 ( -6.847 -6.775 -6.092) 11.397 3.643 ( -6.847 -6.775 6.092) 11.397 3.959 ( 5.868 -4.247 -3.779) 8.170 3.959 ( 5.868 -4.247 3.779) 8.170 4.368 ( -0.034 -8.250 -0.079) 8.250 4.368 ( -0.034 -8.250 0.079) 8.250 4.973 ( -0.632 3.409 -2.211) 4.112 4.973 ( -0.632 3.409 2.211) 4.112 5.653 ( -0.147 -4.199 -0.670) 4.255 5.653 ( -0.147 -4.199 0.670) 4.255 8.776 ( -0.069 10.064 -0.477) 10.075 8.776 ( -0.069 10.064 0.477) 10.075 10.352 ( -0.001 -13.046 -0.079) 13.047 10.352 ( -0.001 -13.046 0.079) 13.047 11.447 ( 0.194 12.246 -0.772) 12.272 11.447 ( 0.194 12.246 0.772) 12.272 12.798 ( -0.206 -7.915 -0.697) 7.948 12.798 ( -0.206 -7.915 0.697) 7.948======================= Grid point 244 (81/90) =======================q-point: ( 0.40 0.20 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.989 ( 0.671 3.125 -4.758) 5.732 0.989 ( 0.671 3.125 4.758) 5.732 1.161 ( -3.315 3.472 -3.933) 6.206 1.161 ( -3.315 3.472 3.933) 6.206 1.792 ( 8.169 1.776 -7.032) 10.924 1.792 ( 8.169 1.776 7.032) 10.924 1.952 ( -4.191 13.863 -4.436) 15.146 1.952 ( -4.191 13.862 4.436) 15.146 2.706 ( 1.328 3.290 -1.111) 3.718 2.706 ( 1.328 3.290 1.111) 3.718 2.815 ( -0.983 -0.012 -2.858) 3.022 2.815 ( -0.983 -0.012 2.858) 3.022 3.003 ( -0.046 1.719 -1.032) 2.005 3.003 ( -0.046 1.719 1.032) 2.005 3.052 ( -0.246 3.518 -0.939) 3.649 3.052 ( -0.246 3.518 0.939) 3.649 3.415 ( 0.417 -10.657 -1.079) 10.720 3.415 ( 0.417 -10.657 1.079) 10.720 3.550 ( -2.517 -0.420 -1.799) 3.123 3.550 ( -2.517 -0.420 1.799) 3.123 4.037 ( 2.153 -4.526 -1.377) 5.197 4.037 ( 2.153 -4.526 1.377) 5.197 4.367 ( -0.030 -8.237 -0.036) 8.237 4.367 ( -0.030 -8.237 0.036) 8.237 4.963 ( -0.297 4.318 -0.837) 4.408 4.963 ( -0.297 4.318 0.837) 4.408 5.650 ( -0.120 -3.993 -0.427) 4.017 5.650 ( -0.120 -3.993 0.427) 4.017 8.775 ( -0.042 10.079 -0.194) 10.081 8.775 ( -0.042 10.079 0.194) 10.081 10.352 ( -0.000 -13.127 -0.035) 13.127 10.352 ( -0.000 -13.127 0.035) 13.127 11.451 ( 0.120 12.212 -0.305) 12.216 11.451 ( 0.120 12.212 0.305) 12.216 12.794 ( -0.128 -7.796 -0.271) 7.802 12.794 ( -0.128 -7.796 0.271) 7.802======================= Grid point 250 (82/90) =======================q-point: ( 0.00 0.30 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( 0.000 -0.558 -5.589) 5.617 0.982 ( 0.000 -0.558 5.589) 5.617 1.383 ( 0.000 7.699 -3.384) 8.410 1.383 ( 0.000 7.699 3.384) 8.410 1.632 ( 0.000 2.631 -9.736) 10.085 1.632 ( 0.000 2.631 9.736) 10.085 2.265 ( 0.000 14.309 -6.918) 15.894 2.265 ( 0.000 14.309 6.918) 15.894 2.730 ( 0.000 4.103 -1.977) 4.554 2.730 ( 0.000 4.103 1.977) 4.554 2.784 ( 0.000 -2.501 -4.395) 5.057 2.784 ( 0.000 -2.501 4.395) 5.057 2.958 ( 0.000 -2.352 -1.114) 2.603 2.958 ( 0.000 -2.352 1.114) 2.603 3.190 ( 0.000 3.834 -2.523) 4.590 3.190 ( 0.000 3.834 2.523) 4.590 3.404 ( 0.000 -1.536 -3.290) 3.631 3.404 ( 0.000 -1.536 3.290) 3.631 3.607 ( 0.000 -4.185 -8.361) 9.350 3.607 ( 0.000 -4.185 8.361) 9.350 3.801 ( 0.000 -2.818 -2.683) 3.891 3.801 ( 0.000 -2.818 2.683) 3.891 4.189 ( 0.000 -10.187 -0.067) 10.187 4.189 ( 0.000 -10.187 0.067) 10.187 5.049 ( 0.000 4.197 -2.932) 5.119 5.049 ( 0.000 4.197 2.932) 5.119 5.566 ( 0.000 -4.866 -0.942) 4.956 5.566 ( 0.000 -4.866 0.942) 4.956 8.991 ( 0.000 12.226 -0.254) 12.229 8.991 ( 0.000 12.226 0.254) 12.229 10.090 ( 0.000 -14.138 -0.003) 14.138 10.090 ( 0.000 -14.138 0.003) 14.138 11.686 ( 0.000 12.759 -1.023) 12.800 11.686 ( 0.000 12.759 1.023) 12.800 12.625 ( 0.000 -10.185 -0.327) 10.190 12.625 ( 0.000 -10.185 0.327) 10.190======================= Grid point 252 (83/90) =======================q-point: ( 0.20 0.30 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.008 ( 3.338 2.964 -5.521) 7.100 1.008 ( 3.338 2.964 5.521) 7.100 1.389 ( -1.906 10.625 -1.270) 10.870 1.389 ( -1.906 10.625 1.270) 10.870 1.638 ( 2.373 -2.180 -11.398) 11.845 1.638 ( 2.373 -2.180 11.398) 11.845 2.275 ( 0.724 13.973 -6.360) 15.369 2.275 ( 0.724 13.973 6.360) 15.369 2.747 ( 1.688 4.291 -2.476) 5.234 2.747 ( 1.688 4.291 2.476) 5.234 2.798 ( 1.286 -1.803 -4.778) 5.266 2.798 ( 1.286 -1.803 4.778) 5.266 2.958 ( 0.039 -3.060 -1.336) 3.339 2.958 ( 0.039 -3.060 1.336) 3.339 3.165 ( -2.423 3.722 -2.455) 5.075 3.165 ( -2.423 3.722 2.455) 5.075 3.358 ( -5.067 -3.591 -1.466) 6.381 3.358 ( -5.067 -3.591 1.466) 6.381 3.569 ( -1.286 -0.455 -2.924) 3.227 3.569 ( -1.286 -0.455 2.924) 3.227 3.865 ( 4.459 -4.822 -3.361) 7.377 3.865 ( 4.459 -4.822 3.361) 7.377 4.188 ( -0.135 -10.303 -0.142) 10.304 4.188 ( -0.135 -10.303 0.142) 10.304 5.053 ( 0.448 4.851 -2.359) 5.413 5.053 ( 0.448 4.851 2.359) 5.413 5.564 ( -0.129 -4.992 -0.932) 5.080 5.564 ( -0.129 -4.992 0.932) 5.080 8.991 ( -0.038 12.245 -0.252) 12.248 8.991 ( -0.038 12.245 0.252) 12.248 10.090 ( -0.028 -14.133 -0.007) 14.133 10.090 ( -0.028 -14.133 0.007) 14.133 11.688 ( 0.141 12.726 -0.840) 12.754 11.688 ( 0.141 12.726 0.840) 12.754 12.623 ( -0.105 -10.141 -0.272) 10.145 12.623 ( -0.105 -10.141 0.272) 10.145======================= Grid point 254 (84/90) =======================q-point: ( 0.40 0.30 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.114 ( 7.610 9.023 -3.049) 12.191 1.114 ( 7.610 9.023 3.049) 12.191 1.281 ( -8.241 10.159 -0.770) 13.104 1.281 ( -8.240 10.159 0.770) 13.103 1.713 ( 3.413 -5.474 -5.615) 8.553 1.713 ( 3.413 -5.474 5.615) 8.553 2.283 ( 0.140 13.533 -3.040) 13.871 2.283 ( 0.140 13.533 3.040) 13.871 2.785 ( 1.929 4.912 -3.119) 6.130 2.785 ( 1.929 4.912 3.119) 6.130 2.817 ( 0.313 0.136 -4.241) 4.255 2.817 ( 0.313 0.136 4.241) 4.255 2.964 ( 0.691 -5.795 -1.220) 5.962 2.964 ( 0.691 -5.795 1.220) 5.962 3.112 ( -2.629 2.120 -1.635) 3.752 3.112 ( -2.629 2.120 1.635) 3.752 3.263 ( -3.312 -2.274 -1.378) 4.247 3.263 ( -3.312 -2.274 1.378) 4.247 3.570 ( 0.453 1.032 -0.149) 1.137 3.570 ( 0.453 1.032 0.149) 1.137 3.925 ( 1.647 -6.225 -1.349) 6.579 3.925 ( 1.647 -6.225 1.349) 6.579 4.185 ( -0.114 -10.526 -0.105) 10.527 4.185 ( -0.114 -10.526 0.105) 10.527 5.062 ( 0.348 5.881 -0.916) 5.962 5.062 ( 0.348 5.881 0.916) 5.962 5.562 ( -0.106 -5.204 -0.459) 5.225 5.562 ( -0.106 -5.204 0.459) 5.225 8.990 ( -0.023 12.276 -0.120) 12.277 8.990 ( -0.023 12.276 0.120) 12.277 10.090 ( -0.017 -14.125 -0.004) 14.125 10.090 ( -0.017 -14.125 0.004) 14.125 11.690 ( 0.087 12.672 -0.328) 12.677 11.690 ( 0.087 12.672 0.328) 12.677 12.622 ( -0.065 -10.071 -0.109) 10.071 12.622 ( -0.065 -10.071 0.109) 10.071======================= Grid point 260 (85/90) =======================q-point: ( 0.00 0.40 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.042 ( 0.000 5.762 -5.736) 8.130 1.042 ( 0.000 5.762 5.736) 8.130 1.396 ( 0.000 -4.039 -9.235) 10.080 1.396 ( 0.000 -4.039 9.235) 10.080 1.823 ( 0.000 15.245 -3.382) 15.615 1.823 ( 0.000 15.245 3.382) 15.615 2.374 ( 0.000 -5.066 -5.809) 7.708 2.374 ( 0.000 -5.066 5.809) 7.708 2.733 ( 0.000 -0.536 -2.075) 2.144 2.733 ( 0.000 -0.536 2.075) 2.144 2.847 ( 0.000 5.945 -4.191) 7.273 2.847 ( 0.000 5.945 4.191) 7.273 2.960 ( 0.000 2.697 -0.489) 2.741 2.960 ( 0.000 2.697 0.489) 2.741 3.212 ( 0.000 -2.569 -1.969) 3.237 3.212 ( 0.000 -2.569 1.969) 3.237 3.330 ( 0.000 -1.675 -0.658) 1.800 3.330 ( 0.000 -1.675 0.658) 1.800 3.608 ( 0.000 1.855 -4.590) 4.950 3.608 ( 0.000 1.855 4.590) 4.950 3.760 ( 0.000 -1.437 -1.483) 2.065 3.760 ( 0.000 -1.437 1.483) 2.065 3.993 ( 0.000 -9.441 -0.352) 9.447 3.993 ( 0.000 -9.441 0.352) 9.447 5.132 ( 0.000 4.136 -2.419) 4.791 5.132 ( 0.000 4.136 2.419) 4.791 5.475 ( 0.000 -4.284 -1.314) 4.481 5.475 ( 0.000 -4.284 1.314) 4.481 9.244 ( 0.000 14.021 -0.109) 14.022 9.244 ( 0.000 14.021 0.109) 14.022 9.812 ( 0.000 -14.833 -0.140) 14.833 9.812 ( 0.000 -14.833 0.140) 14.833 11.933 ( 0.000 12.902 -0.765) 12.925 11.933 ( 0.000 12.902 0.765) 12.925 12.413 ( 0.000 -11.728 -0.034) 11.728 12.413 ( 0.000 -11.728 0.034) 11.728======================= Grid point 262 (86/90) =======================q-point: ( 0.20 0.40 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.121 ( 7.739 7.812 -3.582) 11.565 1.121 ( 7.739 7.812 3.582) 11.565 1.456 ( 5.567 -4.177 -8.791) 11.213 1.456 ( 5.567 -4.177 8.791) 11.213 1.759 ( -6.285 15.179 -4.857) 17.131 1.759 ( -6.285 15.179 4.857) 17.132 2.360 ( -1.527 -6.790 -5.534) 8.892 2.360 ( -1.527 -6.790 5.534) 8.892 2.746 ( 1.360 -0.838 -2.114) 2.650 2.746 ( 1.360 -0.838 2.114) 2.650 2.858 ( 0.411 3.790 -4.203) 5.675 2.858 ( 0.411 3.790 4.203) 5.675 2.961 ( 0.380 4.388 -0.454) 4.427 2.961 ( 0.380 4.388 0.454) 4.427 3.178 ( -3.104 -2.244 -1.982) 4.313 3.178 ( -3.104 -2.244 1.982) 4.313 3.323 ( -0.637 1.301 -0.502) 1.533 3.323 ( -0.637 1.301 0.502) 1.533 3.586 ( -1.452 1.179 -3.065) 3.591 3.586 ( -1.452 1.179 3.065) 3.591 3.793 ( 2.518 -2.513 -1.708) 3.946 3.793 ( 2.518 -2.513 1.708) 3.946 3.988 ( -0.504 -9.722 -0.725) 9.762 3.988 ( -0.504 -9.722 0.725) 9.762 5.151 ( 1.746 4.946 -2.058) 5.634 5.151 ( 1.746 4.946 2.058) 5.634 5.467 ( -0.726 -4.820 -1.248) 5.032 5.467 ( -0.726 -4.820 1.248) 5.032 9.244 ( -0.008 14.037 -0.137) 14.038 9.244 ( -0.008 14.037 0.137) 14.038 9.812 ( -0.017 -14.830 -0.112) 14.831 9.812 ( -0.017 -14.830 0.112) 14.831 11.934 ( 0.083 12.870 -0.626) 12.885 11.934 ( 0.083 12.870 0.626) 12.885 12.413 ( -0.039 -11.694 -0.031) 11.695 12.413 ( -0.039 -11.694 0.031) 11.695======================= Grid point 264 (87/90) =======================q-point: ( 0.40 0.40 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.289 ( 8.530 8.758 -2.573) 12.493 1.289 ( 8.530 8.758 2.573) 12.494 1.528 ( -1.404 6.926 -3.328) 7.812 1.528 ( -1.404 6.927 3.328) 7.812 1.647 ( -2.383 6.278 -5.106) 8.436 1.647 ( -2.382 6.278 5.106) 8.436 2.326 ( -1.500 -10.168 -2.927) 10.686 2.326 ( -1.500 -10.168 2.927) 10.686 2.784 ( 2.548 -1.572 -2.337) 3.798 2.784 ( 2.548 -1.572 2.337) 3.798 2.837 ( -2.451 -0.605 -3.014) 3.932 2.837 ( -2.451 -0.606 3.014) 3.932 2.979 ( 1.082 7.783 -0.810) 7.900 2.979 ( 1.082 7.783 0.810) 7.900 3.126 ( -1.772 -0.204 -0.872) 1.986 3.126 ( -1.772 -0.204 0.872) 1.986 3.312 ( -0.379 5.891 -0.609) 5.935 3.312 ( -0.379 5.891 0.609) 5.935 3.569 ( -0.421 -1.530 -0.978) 1.865 3.569 ( -0.421 -1.530 0.978) 1.865 3.829 ( 1.060 -3.182 -0.799) 3.448 3.829 ( 1.060 -3.182 0.799) 3.448 3.978 ( -0.388 -10.281 -0.502) 10.300 3.978 ( -0.388 -10.281 0.502) 10.300 5.183 ( 1.219 6.550 -0.899) 6.723 5.183 ( 1.219 6.550 0.899) 6.723 5.453 ( -0.579 -6.018 -0.632) 6.079 5.453 ( -0.579 -6.018 0.632) 6.079 9.244 ( -0.005 14.063 -0.073) 14.064 9.244 ( -0.005 14.063 0.073) 14.064 9.811 ( -0.010 -14.827 -0.043) 14.827 9.811 ( -0.010 -14.827 0.043) 14.827 11.935 ( 0.052 12.817 -0.244) 12.820 11.935 ( 0.052 12.817 0.244) 12.820 12.412 ( -0.024 -11.640 -0.014) 11.640 12.412 ( -0.024 -11.640 0.014) 11.640======================= Grid point 270 (88/90) =======================q-point: ( 0.00 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.126 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 -0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 -0.000 -0.000) 0.000 2.095 ( 0.000 -0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 -0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 -0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 -0.000 -0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 -0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 -0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 -0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 0.000) 0.000 5.426 ( 0.000 -0.000 0.000) 0.000 5.426 ( 0.000 -0.000 0.000) 0.000 9.512 ( 0.000 -0.000 0.000) 0.000 9.512 ( 0.000 0.000 0.000) 0.000 9.537 ( 0.000 -0.000 0.000) 0.000 9.537 ( 0.000 0.000 0.000) 0.000 12.174 ( 0.000 0.000 0.000) 0.000 12.174 ( 0.000 0.000 0.000) 0.000 12.183 ( 0.000 -0.000 0.000) 0.000 12.183 ( 0.000 -0.000 0.000) 0.000======================= Grid point 274 (89/90) =======================q-point: ( 0.20 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( 10.364 -0.000 -0.000) 10.364 1.236 ( 10.364 0.000 -0.000) 10.364 1.375 ( 4.326 -0.000 0.000) 4.326 1.375 ( 4.326 0.000 0.000) 4.326 2.045 ( -4.664 -0.000 0.000) 4.664 2.045 ( -4.664 0.000 -0.000) 4.664 2.142 ( -4.614 -0.000 -0.000) 4.614 2.142 ( -4.614 0.000 0.000) 4.614 2.745 ( 1.070 0.000 0.000) 1.070 2.745 ( 1.070 0.000 0.000) 1.070 2.889 ( -2.612 -0.000 0.000) 2.612 2.889 ( -2.612 0.000 -0.000) 2.612 3.022 ( 2.778 -0.000 0.000) 2.778 3.022 ( 2.778 0.000 0.000) 2.778 3.155 ( -2.071 -0.000 -0.000) 2.071 3.155 ( -2.071 0.000 0.000) 2.071 3.351 ( 2.490 -0.000 0.000) 2.490 3.351 ( 2.490 0.000 0.000) 2.490 3.599 ( -3.262 -0.000 0.000) 3.262 3.599 ( -3.262 0.000 -0.000) 3.262 3.770 ( 2.131 0.000 -0.000) 2.131 3.770 ( 2.131 0.000 0.000) 2.131 3.875 ( -0.996 0.000 0.000) 0.996 3.875 ( -0.996 0.000 0.000) 0.996 5.211 ( 3.078 0.000 0.000) 3.078 5.211 ( 3.078 0.000 0.000) 3.078 5.409 ( -1.823 -0.000 -0.000) 1.823 5.409 ( -1.823 0.000 -0.000) 1.823 9.514 ( 0.248 -0.000 0.000) 0.248 9.514 ( 0.248 0.000 0.000) 0.248 9.535 ( -0.256 -0.000 0.000) 0.256 9.535 ( -0.256 0.000 -0.000) 0.256 12.175 ( 0.115 -0.000 -0.000) 0.115 12.175 ( 0.115 0.000 0.000) 0.115 12.183 ( -0.070 -0.000 0.000) 0.070 12.183 ( -0.070 0.000 0.000) 0.070======================= Grid point 278 (90/90) =======================q-point: ( 0.40 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( 7.809 -0.002 -0.001) 7.809 1.431 ( 7.809 0.001 -0.000) 7.809 1.462 ( 3.527 -0.001 0.000) 3.527 1.462 ( 3.527 0.001 0.001) 3.527 1.968 ( -1.686 -0.000 0.000) 1.686 1.968 ( -1.686 0.000 -0.000) 1.686 2.026 ( -6.654 -0.000 -0.000) 6.654 2.026 ( -6.654 0.000 0.000) 6.654 2.777 ( 2.314 -0.000 0.000) 2.314 2.777 ( 2.314 0.000 0.000) 2.314 2.830 ( -3.273 -0.000 -0.000) 3.273 2.830 ( -3.273 0.000 -0.000) 3.273 3.075 ( 2.515 -0.000 0.000) 2.515 3.075 ( 2.515 0.000 0.000) 2.515 3.116 ( -2.027 -0.000 -0.000) 2.027 3.116 ( -2.027 0.000 0.000) 2.027 3.421 ( 4.822 -0.000 0.000) 4.822 3.421 ( 4.822 0.000 0.000) 4.822 3.518 ( -5.093 -0.000 -0.000) 5.093 3.518 ( -5.093 0.000 0.000) 5.093 3.812 ( 2.182 -0.000 0.000) 2.182 3.812 ( 2.182 0.000 0.000) 2.182 3.849 ( -1.721 -0.000 0.000) 1.721 3.849 ( -1.721 0.000 0.000) 1.721 5.283 ( 4.268 -0.000 0.000) 4.268 5.283 ( 4.268 0.000 0.000) 4.268 5.358 ( -3.499 -0.000 0.000) 3.499 5.358 ( -3.499 0.000 -0.000) 3.499 9.520 ( 0.405 -0.001 0.000) 0.405 9.520 ( 0.405 0.001 0.000) 0.405 9.528 ( -0.410 -0.001 0.000) 0.410 9.528 ( -0.410 0.001 -0.000) 0.410 12.178 ( 0.165 -0.001 -0.000) 0.165 12.178 ( 0.165 0.003 -0.000) 0.165 12.181 ( -0.137 -0.003 0.000) 0.137 12.181 ( -0.137 0.001 0.000) 0.137=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/14400 10.0 71.618 115.640 78.650 0.000 0.000 0.000 3/14400 20.0 30.568 67.401 30.344 0.000 0.000 0.000 3/14400 30.0 15.794 35.882 15.433 0.000 0.000 0.000 3/14400 40.0 9.791 22.644 9.619 0.000 0.000 0.000 3/14400 50.0 6.922 16.269 6.850 0.000 0.000 0.000 3/14400 60.0 5.324 12.683 5.299 0.000 0.000 0.000 3/14400 70.0 4.325 10.421 4.322 0.000 0.000 0.000 3/14400 80.0 3.645 8.872 3.653 0.000 0.000 0.000 3/14400 90.0 3.154 7.745 3.168 0.000 0.000 0.000 3/14400 100.0 2.782 6.888 2.799 0.000 0.000 0.000 3/14400 110.0 2.491 6.212 2.508 0.000 0.000 0.000 3/14400 120.0 2.256 5.665 2.274 0.000 0.000 0.000 3/14400 130.0 2.063 5.212 2.081 0.000 0.000 0.000 3/14400 140.0 1.901 4.830 1.918 0.000 0.000 0.000 3/14400 150.0 1.763 4.503 1.780 0.000 0.000 0.000 3/14400 160.0 1.644 4.219 1.661 0.000 0.000 0.000 3/14400 170.0 1.541 3.970 1.557 0.000 0.000 0.000 3/14400 180.0 1.450 3.750 1.465 0.000 0.000 0.000 3/14400 190.0 1.369 3.554 1.384 0.000 0.000 0.000 3/14400 200.0 1.297 3.377 1.312 0.000 0.000 0.000 3/14400 210.0 1.232 3.218 1.246 0.000 0.000 0.000 3/14400 220.0 1.174 3.074 1.187 0.000 0.000 0.000 3/14400 230.0 1.121 2.942 1.134 0.000 0.000 0.000 3/14400 240.0 1.073 2.821 1.085 0.000 0.000 0.000 3/14400 250.0 1.028 2.710 1.040 0.000 0.000 0.000 3/14400 260.0 0.987 2.607 0.999 0.000 0.000 0.000 3/14400 270.0 0.950 2.512 0.961 0.000 0.000 0.000 3/14400 280.0 0.915 2.423 0.926 0.000 0.000 0.000 3/14400 290.0 0.883 2.341 0.893 0.000 0.000 0.000 3/14400 300.0 0.853 2.264 0.863 0.000 0.000 0.000 3/14400 310.0 0.825 2.192 0.835 0.000 0.000 0.000 3/14400 320.0 0.798 2.125 0.808 0.000 0.000 0.000 3/14400 330.0 0.774 2.061 0.783 0.000 0.000 0.000 3/14400 340.0 0.750 2.001 0.760 0.000 0.000 0.000 3/14400 350.0 0.729 1.945 0.738 0.000 0.000 0.000 3/14400 360.0 0.708 1.892 0.717 0.000 0.000 0.000 3/14400 370.0 0.689 1.841 0.697 0.000 0.000 0.000 3/14400 380.0 0.670 1.793 0.679 0.000 0.000 0.000 3/14400 390.0 0.653 1.748 0.661 0.000 0.000 0.000 3/14400 400.0 0.636 1.705 0.644 0.000 0.000 0.000 3/14400 410.0 0.621 1.664 0.628 0.000 0.000 -0.000 3/14400 420.0 0.606 1.624 0.613 0.000 0.000 -0.000 3/14400 430.0 0.591 1.587 0.599 0.000 0.000 -0.000 3/14400 440.0 0.578 1.551 0.585 0.000 0.000 -0.000 3/14400 450.0 0.565 1.517 0.572 0.000 0.000 -0.000 3/14400 460.0 0.553 1.485 0.559 0.000 0.000 -0.000 3/14400 470.0 0.541 1.453 0.547 0.000 0.000 -0.000 3/14400 480.0 0.529 1.423 0.536 0.000 0.000 -0.000 3/14400 490.0 0.518 1.395 0.525 0.000 0.000 -0.000 3/14400 500.0 0.508 1.367 0.514 0.000 0.000 -0.000 3/14400 510.0 0.498 1.340 0.504 0.000 0.000 -0.000 3/14400 520.0 0.488 1.315 0.494 0.000 0.000 -0.000 3/14400 530.0 0.479 1.290 0.485 0.000 0.000 -0.000 3/14400 540.0 0.470 1.266 0.476 0.000 0.000 -0.000 3/14400 550.0 0.462 1.244 0.467 0.000 0.000 -0.000 3/14400 560.0 0.453 1.222 0.459 0.000 0.000 -0.000 3/14400 570.0 0.445 1.200 0.451 0.000 0.000 -0.000 3/14400 580.0 0.437 1.180 0.443 0.000 0.000 -0.000 3/14400 590.0 0.430 1.160 0.436 0.000 0.000 -0.000 3/14400 600.0 0.423 1.141 0.428 0.000 0.000 -0.000 3/14400 610.0 0.416 1.122 0.421 0.000 0.000 -0.000 3/14400 620.0 0.409 1.104 0.414 0.000 0.000 -0.000 3/14400 630.0 0.403 1.087 0.408 0.000 0.000 -0.000 3/14400 640.0 0.396 1.070 0.401 0.000 0.000 -0.000 3/14400 650.0 0.390 1.054 0.395 0.000 0.000 -0.000 3/14400 660.0 0.384 1.038 0.389 0.000 0.000 -0.000 3/14400 670.0 0.378 1.022 0.383 0.000 0.000 -0.000 3/14400 680.0 0.373 1.007 0.378 0.000 0.000 -0.000 3/14400 690.0 0.367 0.993 0.372 0.000 0.000 -0.000 3/14400 700.0 0.362 0.979 0.367 0.000 0.000 -0.000 3/14400 710.0 0.357 0.965 0.362 0.000 0.000 -0.000 3/14400 720.0 0.352 0.952 0.357 0.000 0.000 -0.000 3/14400 730.0 0.347 0.939 0.352 0.000 0.000 -0.000 3/14400 740.0 0.343 0.926 0.347 0.000 0.000 -0.000 3/14400 750.0 0.338 0.914 0.342 0.000 0.000 -0.000 3/14400 760.0 0.334 0.902 0.338 0.000 0.000 -0.000 3/14400 770.0 0.329 0.890 0.333 0.000 0.000 -0.000 3/14400 780.0 0.325 0.879 0.329 0.000 0.000 -0.000 3/14400 790.0 0.321 0.868 0.325 0.000 0.000 -0.000 3/14400 800.0 0.317 0.857 0.321 0.000 0.000 -0.000 3/14400 810.0 0.313 0.846 0.317 0.000 0.000 -0.000 3/14400 820.0 0.309 0.836 0.313 0.000 0.000 -0.000 3/14400 830.0 0.305 0.826 0.309 0.000 0.000 -0.000 3/14400 840.0 0.302 0.816 0.306 0.000 0.000 -0.000 3/14400 850.0 0.298 0.807 0.302 0.000 0.000 -0.000 3/14400 860.0 0.295 0.797 0.298 0.000 0.000 -0.000 3/14400 870.0 0.291 0.788 0.295 0.000 0.000 -0.000 3/14400 880.0 0.288 0.779 0.292 0.000 0.000 -0.000 3/14400 890.0 0.285 0.771 0.288 0.000 0.000 -0.000 3/14400 900.0 0.282 0.762 0.285 0.000 0.000 -0.000 3/14400 910.0 0.278 0.754 0.282 0.000 0.000 -0.000 3/14400 920.0 0.275 0.746 0.279 0.000 0.000 -0.000 3/14400 930.0 0.272 0.738 0.276 0.000 0.000 -0.000 3/14400 940.0 0.270 0.730 0.273 0.000 0.000 -0.000 3/14400 950.0 0.267 0.722 0.270 0.000 0.000 -0.000 3/14400 960.0 0.264 0.715 0.267 0.000 0.000 -0.000 3/14400 970.0 0.261 0.707 0.265 0.000 0.000 -0.000 3/14400 980.0 0.259 0.700 0.262 0.000 0.000 -0.000 3/14400 990.0 0.256 0.693 0.259 0.000 0.000 -0.000 3/14400 1000.0 0.253 0.686 0.257 0.000 0.000 -0.000 3/14400Thermal conductivity related properties were written into "kappa-m5108.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:57:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|