----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:24:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.938528450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.017178879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.967682909999999 Atomic positions (fractional): *1 Cl 0.47499239088363 0.75000000000000 0.90069429236196 35.453 *2 Cl 0.82984991891719 0.75000000000000 0.00426468128622 35.453 3 Cl 0.67015008108281 0.25000000000000 0.50426468128623 35.453 4 Cl 0.32984991891719 0.75000000000000 0.49573531871378 35.453 *5 Cl 0.28298175031689 0.25000000000000 0.70777124082146 35.453 6 Cl 0.71701824968311 0.75000000000000 0.29222875917854 35.453 7 Cl 0.78298175031689 0.25000000000000 0.79222875917854 35.453 8 Cl 0.52500760911637 0.25000000000000 0.09930570763804 35.453 9 Cl 0.97499239088363 0.75000000000000 0.59930570763804 35.453 10 Cl 0.02500760911637 0.25000000000000 0.40069429236196 35.453 11 Cl 0.21701824968311 0.75000000000000 0.20777124082146 35.453 12 Cl 0.17015008108281 0.25000000000000 0.99573531871377 35.453 *13 Rb 0.07038847420276 0.75000000000000 0.82591925219281 85.468 14 Rb 0.92961152579724 0.25000000000000 0.17408074780720 85.468 15 Rb 0.57038847420276 0.75000000000000 0.67408074780719 85.468 16 Rb 0.42961152579724 0.25000000000000 0.32591925219280 85.468 *17 Cd 0.33447382165671 0.75000000000000 0.05553808531366 112.411 18 Cd 0.66552617834329 0.25000000000000 0.94446191468634 112.411 19 Cd 0.83447382165671 0.75000000000000 0.44446191468634 112.411 20 Cd 0.16552617834329 0.25000000000000 0.55553808531366 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.938528450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.017178879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.967682909999999 Atomic positions (fractional): *1 Cl 0.47499239088363 0.75000000000000 0.90069429236196 35.453 > 1 *2 Cl 0.82984991891719 0.75000000000000 0.00426468128622 35.453 > 2 3 Cl 0.67015008108281 0.25000000000000 0.50426468128623 35.453 > 3 4 Cl 0.32984991891719 0.75000000000000 0.49573531871378 35.453 > 4 *5 Cl 0.28298175031689 0.25000000000000 0.70777124082146 35.453 > 5 6 Cl 0.71701824968311 0.75000000000000 0.29222875917854 35.453 > 6 7 Cl 0.78298175031689 0.25000000000000 0.79222875917854 35.453 > 7 8 Cl 0.52500760911637 0.25000000000000 0.09930570763804 35.453 > 8 9 Cl 0.97499239088363 0.75000000000000 0.59930570763804 35.453 > 9 10 Cl 0.02500760911637 0.25000000000000 0.40069429236196 35.453 > 10 11 Cl 0.21701824968311 0.75000000000000 0.20777124082146 35.453 > 11 12 Cl 0.17015008108281 0.25000000000000 0.99573531871377 35.453 > 12 *13 Rb 0.07038847420276 0.75000000000000 0.82591925219281 85.468 > 13 14 Rb 0.92961152579724 0.25000000000000 0.17408074780720 85.468 > 14 15 Rb 0.57038847420276 0.75000000000000 0.67408074780719 85.468 > 15 16 Rb 0.42961152579724 0.25000000000000 0.32591925219280 85.468 > 16 *17 Cd 0.33447382165671 0.75000000000000 0.05553808531366 112.411 > 17 18 Cd 0.66552617834329 0.25000000000000 0.94446191468634 112.411 > 18 19 Cd 0.83447382165671 0.75000000000000 0.44446191468634 112.411 > 19 20 Cd 0.16552617834329 0.25000000000000 0.55553808531366 112.411 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.877056899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.051536639999993 0.000000000000000 c 0.000000000000000 0.000000000000000 14.967682909999999 Atomic positions (fractional): *1 Cl 0.23749619544182 0.25000000000000 0.90069429236196 35.453 > 1 2 Cl 0.73749619544182 0.25000000000000 0.90069429236196 35.453 > 1 3 Cl 0.23749619544182 0.58333333333333 0.90069429236196 35.453 > 1 4 Cl 0.73749619544182 0.58333333333333 0.90069429236196 35.453 > 1 5 Cl 0.23749619544182 0.91666666666667 0.90069429236196 35.453 > 1 6 Cl 0.73749619544182 0.91666666666667 0.90069429236196 35.453 > 1 *7 Cl 0.41492495945859 0.25000000000000 0.00426468128622 35.453 > 2 8 Cl 0.91492495945859 0.25000000000000 0.00426468128622 35.453 > 2 9 Cl 0.41492495945859 0.58333333333333 0.00426468128622 35.453 > 2 10 Cl 0.91492495945859 0.58333333333333 0.00426468128622 35.453 > 2 11 Cl 0.41492495945859 0.91666666666667 0.00426468128622 35.453 > 2 12 Cl 0.91492495945859 0.91666666666667 0.00426468128622 35.453 > 2 13 Cl 0.33507504054141 0.08333333333333 0.50426468128623 35.453 > 3 14 Cl 0.83507504054141 0.08333333333333 0.50426468128623 35.453 > 3 15 Cl 0.33507504054141 0.41666666666667 0.50426468128623 35.453 > 3 16 Cl 0.83507504054141 0.41666666666667 0.50426468128623 35.453 > 3 17 Cl 0.33507504054141 0.75000000000000 0.50426468128623 35.453 > 3 18 Cl 0.83507504054141 0.75000000000000 0.50426468128623 35.453 > 3 19 Cl 0.16492495945859 0.25000000000000 0.49573531871378 35.453 > 4 20 Cl 0.66492495945859 0.25000000000000 0.49573531871378 35.453 > 4 21 Cl 0.16492495945859 0.58333333333333 0.49573531871378 35.453 > 4 22 Cl 0.66492495945859 0.58333333333333 0.49573531871378 35.453 > 4 23 Cl 0.16492495945859 0.91666666666667 0.49573531871378 35.453 > 4 24 Cl 0.66492495945859 0.91666666666667 0.49573531871378 35.453 > 4 *25 Cl 0.14149087515844 0.08333333333333 0.70777124082146 35.453 > 5 26 Cl 0.64149087515844 0.08333333333333 0.70777124082146 35.453 > 5 27 Cl 0.14149087515844 0.41666666666667 0.70777124082146 35.453 > 5 28 Cl 0.64149087515844 0.41666666666667 0.70777124082146 35.453 > 5 29 Cl 0.14149087515844 0.75000000000000 0.70777124082146 35.453 > 5 30 Cl 0.64149087515844 0.75000000000000 0.70777124082146 35.453 > 5 31 Cl 0.35850912484156 0.25000000000000 0.29222875917854 35.453 > 6 32 Cl 0.85850912484156 0.25000000000000 0.29222875917854 35.453 > 6 33 Cl 0.35850912484156 0.58333333333333 0.29222875917854 35.453 > 6 34 Cl 0.85850912484156 0.58333333333333 0.29222875917854 35.453 > 6 35 Cl 0.35850912484156 0.91666666666667 0.29222875917854 35.453 > 6 36 Cl 0.85850912484156 0.91666666666667 0.29222875917854 35.453 > 6 37 Cl 0.39149087515844 0.08333333333333 0.79222875917854 35.453 > 7 38 Cl 0.89149087515844 0.08333333333333 0.79222875917854 35.453 > 7 39 Cl 0.39149087515844 0.41666666666667 0.79222875917854 35.453 > 7 40 Cl 0.89149087515844 0.41666666666667 0.79222875917854 35.453 > 7 41 Cl 0.39149087515844 0.75000000000000 0.79222875917854 35.453 > 7 42 Cl 0.89149087515844 0.75000000000000 0.79222875917854 35.453 > 7 43 Cl 0.26250380455818 0.08333333333333 0.09930570763804 35.453 > 8 44 Cl 0.76250380455818 0.08333333333333 0.09930570763804 35.453 > 8 45 Cl 0.26250380455818 0.41666666666667 0.09930570763804 35.453 > 8 46 Cl 0.76250380455818 0.41666666666667 0.09930570763804 35.453 > 8 47 Cl 0.26250380455818 0.75000000000000 0.09930570763804 35.453 > 8 48 Cl 0.76250380455818 0.75000000000000 0.09930570763804 35.453 > 8 49 Cl 0.48749619544182 0.25000000000000 0.59930570763804 35.453 > 9 50 Cl 0.98749619544182 0.25000000000000 0.59930570763804 35.453 > 9 51 Cl 0.48749619544182 0.58333333333333 0.59930570763804 35.453 > 9 52 Cl 0.98749619544182 0.58333333333333 0.59930570763804 35.453 > 9 53 Cl 0.48749619544182 0.91666666666667 0.59930570763804 35.453 > 9 54 Cl 0.98749619544182 0.91666666666667 0.59930570763804 35.453 > 9 55 Cl 0.01250380455818 0.08333333333333 0.40069429236196 35.453 > 10 56 Cl 0.51250380455818 0.08333333333333 0.40069429236196 35.453 > 10 57 Cl 0.01250380455818 0.41666666666667 0.40069429236196 35.453 > 10 58 Cl 0.51250380455818 0.41666666666667 0.40069429236196 35.453 > 10 59 Cl 0.01250380455818 0.75000000000000 0.40069429236196 35.453 > 10 60 Cl 0.51250380455818 0.75000000000000 0.40069429236196 35.453 > 10 61 Cl 0.10850912484156 0.25000000000000 0.20777124082146 35.453 > 11 62 Cl 0.60850912484156 0.25000000000000 0.20777124082146 35.453 > 11 63 Cl 0.10850912484156 0.58333333333333 0.20777124082146 35.453 > 11 64 Cl 0.60850912484156 0.58333333333333 0.20777124082146 35.453 > 11 65 Cl 0.10850912484156 0.91666666666667 0.20777124082146 35.453 > 11 66 Cl 0.60850912484156 0.91666666666667 0.20777124082146 35.453 > 11 67 Cl 0.08507504054141 0.08333333333333 0.99573531871377 35.453 > 12 68 Cl 0.58507504054141 0.08333333333333 0.99573531871377 35.453 > 12 69 Cl 0.08507504054141 0.41666666666667 0.99573531871377 35.453 > 12 70 Cl 0.58507504054141 0.41666666666667 0.99573531871377 35.453 > 12 71 Cl 0.08507504054141 0.75000000000000 0.99573531871377 35.453 > 12 72 Cl 0.58507504054141 0.75000000000000 0.99573531871377 35.453 > 12 *73 Rb 0.03519423710138 0.25000000000000 0.82591925219281 85.468 > 13 74 Rb 0.53519423710138 0.25000000000000 0.82591925219281 85.468 > 13 75 Rb 0.03519423710138 0.58333333333333 0.82591925219281 85.468 > 13 76 Rb 0.53519423710138 0.58333333333333 0.82591925219281 85.468 > 13 77 Rb 0.03519423710138 0.91666666666667 0.82591925219281 85.468 > 13 78 Rb 0.53519423710138 0.91666666666667 0.82591925219281 85.468 > 13 79 Rb 0.46480576289862 0.08333333333333 0.17408074780720 85.468 > 14 80 Rb 0.96480576289862 0.08333333333333 0.17408074780720 85.468 > 14 81 Rb 0.46480576289862 0.41666666666667 0.17408074780720 85.468 > 14 82 Rb 0.96480576289862 0.41666666666667 0.17408074780720 85.468 > 14 83 Rb 0.46480576289862 0.75000000000000 0.17408074780720 85.468 > 14 84 Rb 0.96480576289862 0.75000000000000 0.17408074780720 85.468 > 14 85 Rb 0.28519423710138 0.25000000000000 0.67408074780719 85.468 > 15 86 Rb 0.78519423710138 0.25000000000000 0.67408074780719 85.468 > 15 87 Rb 0.28519423710138 0.58333333333333 0.67408074780719 85.468 > 15 88 Rb 0.78519423710138 0.58333333333333 0.67408074780719 85.468 > 15 89 Rb 0.28519423710138 0.91666666666667 0.67408074780719 85.468 > 15 90 Rb 0.78519423710138 0.91666666666667 0.67408074780719 85.468 > 15 91 Rb 0.21480576289862 0.08333333333333 0.32591925219280 85.468 > 16 92 Rb 0.71480576289862 0.08333333333333 0.32591925219280 85.468 > 16 93 Rb 0.21480576289862 0.41666666666667 0.32591925219280 85.468 > 16 94 Rb 0.71480576289862 0.41666666666667 0.32591925219280 85.468 > 16 95 Rb 0.21480576289862 0.75000000000000 0.32591925219280 85.468 > 16 96 Rb 0.71480576289862 0.75000000000000 0.32591925219280 85.468 > 16 *97 Cd 0.16723691082836 0.25000000000000 0.05553808531366 112.411 > 17 98 Cd 0.66723691082836 0.25000000000000 0.05553808531366 112.411 > 17 99 Cd 0.16723691082836 0.58333333333333 0.05553808531366 112.411 > 17 100 Cd 0.66723691082836 0.58333333333333 0.05553808531366 112.411 > 17 101 Cd 0.16723691082836 0.91666666666667 0.05553808531366 112.411 > 17 102 Cd 0.66723691082836 0.91666666666667 0.05553808531366 112.411 > 17 103 Cd 0.33276308917164 0.08333333333333 0.94446191468634 112.411 > 18 104 Cd 0.83276308917164 0.08333333333333 0.94446191468634 112.411 > 18 105 Cd 0.33276308917164 0.41666666666667 0.94446191468634 112.411 > 18 106 Cd 0.83276308917164 0.41666666666667 0.94446191468634 112.411 > 18 107 Cd 0.33276308917164 0.75000000000000 0.94446191468634 112.411 > 18 108 Cd 0.83276308917164 0.75000000000000 0.94446191468634 112.411 > 18 109 Cd 0.41723691082836 0.25000000000000 0.44446191468634 112.411 > 19 110 Cd 0.91723691082836 0.25000000000000 0.44446191468634 112.411 > 19 111 Cd 0.41723691082836 0.58333333333333 0.44446191468634 112.411 > 19 112 Cd 0.91723691082836 0.58333333333333 0.44446191468634 112.411 > 19 113 Cd 0.41723691082836 0.91666666666667 0.44446191468634 112.411 > 19 114 Cd 0.91723691082836 0.91666666666667 0.44446191468634 112.411 > 19 115 Cd 0.08276308917164 0.08333333333333 0.55553808531366 112.411 > 20 116 Cd 0.58276308917164 0.08333333333333 0.55553808531366 112.411 > 20 117 Cd 0.08276308917164 0.41666666666667 0.55553808531366 112.411 > 20 118 Cd 0.58276308917164 0.41666666666667 0.55553808531366 112.411 > 20 119 Cd 0.08276308917164 0.75000000000000 0.55553808531366 112.411 > 20 120 Cd 0.58276308917164 0.75000000000000 0.55553808531366 112.411 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1337037 0.0000000 0.0000000 0.0000000 3.3007758 0.0000000 0.0000000 0.0000000 3.1154294 -------------------------- Born effective charges -------------------------- 1 Cl -1.2006834 0.0000000 0.1603050 0.0000000 -1.3099729 0.0000000 0.1347742 0.0000000 -1.0884759 2 Cl -1.1426915 0.0000000 -0.2446308 0.0000000 -1.5886233 0.0000000 -0.1941800 0.0000000 -0.9722658 3 Cl -1.1426915 0.0000000 0.2446308 0.0000000 -1.5886233 0.0000000 0.1941800 0.0000000 -0.9722658 4 Cl -1.1426915 0.0000000 0.2446308 0.0000000 -1.5886233 0.0000000 0.1941800 0.0000000 -0.9722658 5 Cl -1.1100988 0.0000000 -0.1331495 0.0000000 -0.9507312 0.0000000 -0.1606640 0.0000000 -1.3523751 6 Cl -1.1100988 0.0000000 -0.1331495 0.0000000 -0.9507312 0.0000000 -0.1606640 0.0000000 -1.3523751 7 Cl -1.1100988 0.0000000 0.1331495 0.0000000 -0.9507312 0.0000000 0.1606640 0.0000000 -1.3523751 8 Cl -1.2006834 0.0000000 0.1603050 0.0000000 -1.3099729 0.0000000 0.1347742 0.0000000 -1.0884759 9 Cl -1.2006834 0.0000000 -0.1603050 0.0000000 -1.3099729 0.0000000 -0.1347742 0.0000000 -1.0884759 10 Cl -1.2006834 0.0000000 -0.1603050 0.0000000 -1.3099729 0.0000000 -0.1347742 0.0000000 -1.0884759 11 Cl -1.1100988 0.0000000 0.1331495 0.0000000 -0.9507312 0.0000000 0.1606640 0.0000000 -1.3523751 12 Cl -1.1426915 0.0000000 -0.2446308 0.0000000 -1.5886233 0.0000000 -0.1941800 0.0000000 -0.9722658 13 Rb 1.3587031 0.0000000 0.0401944 0.0000000 1.1286462 0.0000000 -0.1208200 0.0000000 1.3843752 14 Rb 1.3587031 0.0000000 0.0401944 0.0000000 1.1286462 0.0000000 -0.1208200 0.0000000 1.3843752 15 Rb 1.3587031 0.0000000 -0.0401944 0.0000000 1.1286462 0.0000000 0.1208200 0.0000000 1.3843752 16 Rb 1.3587031 0.0000000 -0.0401944 0.0000000 1.1286462 0.0000000 0.1208200 0.0000000 1.3843752 17 Cd 2.0947706 0.0000000 -0.2291267 0.0000000 2.7206813 0.0000000 -0.2530367 0.0000000 2.0287416 18 Cd 2.0947706 0.0000000 -0.2291267 0.0000000 2.7206813 0.0000000 -0.2530367 0.0000000 2.0287416 19 Cd 2.0947706 0.0000000 0.2291267 0.0000000 2.7206813 0.0000000 0.2530367 0.0000000 2.0287416 20 Cd 2.0947706 0.0000000 0.2291267 0.0000000 2.7206813 0.0000000 0.2530367 0.0000000 2.0287416 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.117 Solver_block: 200 / 320 - Time: 2.133 Solver_block: 300 / 320 - Time: 2.142 Solver_block: 320 / 320 - Time: 0.528 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.950 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:24:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:24:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.938528450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.017178879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.967682909999999 Atomic positions (fractional): 1 Cl 0.47499239088363 0.75000000000000 0.90069429236196 35.453 2 Cl 0.82984991891719 0.75000000000000 0.00426468128622 35.453 3 Cl 0.67015008108281 0.25000000000000 0.50426468128623 35.453 4 Cl 0.32984991891719 0.75000000000000 0.49573531871378 35.453 5 Cl 0.28298175031689 0.25000000000000 0.70777124082146 35.453 6 Cl 0.71701824968311 0.75000000000000 0.29222875917854 35.453 7 Cl 0.78298175031689 0.25000000000000 0.79222875917854 35.453 8 Cl 0.52500760911637 0.25000000000000 0.09930570763804 35.453 9 Cl 0.97499239088363 0.75000000000000 0.59930570763804 35.453 10 Cl 0.02500760911637 0.25000000000000 0.40069429236196 35.453 11 Cl 0.21701824968311 0.75000000000000 0.20777124082146 35.453 12 Cl 0.17015008108281 0.25000000000000 0.99573531871377 35.453 13 Rb 0.07038847420276 0.75000000000000 0.82591925219281 85.468 14 Rb 0.92961152579724 0.25000000000000 0.17408074780720 85.468 15 Rb 0.57038847420276 0.75000000000000 0.67408074780719 85.468 16 Rb 0.42961152579724 0.25000000000000 0.32591925219280 85.468 17 Cd 0.33447382165671 0.75000000000000 0.05553808531366 112.411 18 Cd 0.66552617834329 0.25000000000000 0.94446191468634 112.411 19 Cd 0.83447382165671 0.75000000000000 0.44446191468634 112.411 20 Cd 0.16552617834329 0.25000000000000 0.55553808531366 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.877056899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.051536639999993 0.000000000000000 c 0.000000000000000 0.000000000000000 14.967682909999999 Atomic positions (fractional): 1 Cl 0.23749619544182 0.25000000000000 0.90069429236196 35.453 > 1 2 Cl 0.73749619544182 0.25000000000000 0.90069429236196 35.453 > 1 3 Cl 0.23749619544182 0.58333333333333 0.90069429236196 35.453 > 1 4 Cl 0.73749619544182 0.58333333333333 0.90069429236196 35.453 > 1 5 Cl 0.23749619544182 0.91666666666667 0.90069429236196 35.453 > 1 6 Cl 0.73749619544182 0.91666666666667 0.90069429236196 35.453 > 1 7 Cl 0.41492495945859 0.25000000000000 0.00426468128622 35.453 > 7 8 Cl 0.91492495945859 0.25000000000000 0.00426468128622 35.453 > 7 9 Cl 0.41492495945859 0.58333333333333 0.00426468128622 35.453 > 7 10 Cl 0.91492495945859 0.58333333333333 0.00426468128622 35.453 > 7 11 Cl 0.41492495945859 0.91666666666667 0.00426468128622 35.453 > 7 12 Cl 0.91492495945859 0.91666666666667 0.00426468128622 35.453 > 7 13 Cl 0.33507504054141 0.08333333333333 0.50426468128623 35.453 > 13 14 Cl 0.83507504054141 0.08333333333333 0.50426468128623 35.453 > 13 15 Cl 0.33507504054141 0.41666666666667 0.50426468128623 35.453 > 13 16 Cl 0.83507504054141 0.41666666666667 0.50426468128623 35.453 > 13 17 Cl 0.33507504054141 0.75000000000000 0.50426468128623 35.453 > 13 18 Cl 0.83507504054141 0.75000000000000 0.50426468128623 35.453 > 13 19 Cl 0.16492495945859 0.25000000000000 0.49573531871378 35.453 > 19 20 Cl 0.66492495945859 0.25000000000000 0.49573531871378 35.453 > 19 21 Cl 0.16492495945859 0.58333333333333 0.49573531871378 35.453 > 19 22 Cl 0.66492495945859 0.58333333333333 0.49573531871378 35.453 > 19 23 Cl 0.16492495945859 0.91666666666667 0.49573531871378 35.453 > 19 24 Cl 0.66492495945859 0.91666666666667 0.49573531871378 35.453 > 19 25 Cl 0.14149087515844 0.08333333333333 0.70777124082146 35.453 > 25 26 Cl 0.64149087515844 0.08333333333333 0.70777124082146 35.453 > 25 27 Cl 0.14149087515844 0.41666666666667 0.70777124082146 35.453 > 25 28 Cl 0.64149087515844 0.41666666666667 0.70777124082146 35.453 > 25 29 Cl 0.14149087515844 0.75000000000000 0.70777124082146 35.453 > 25 30 Cl 0.64149087515844 0.75000000000000 0.70777124082146 35.453 > 25 31 Cl 0.35850912484156 0.25000000000000 0.29222875917854 35.453 > 31 32 Cl 0.85850912484156 0.25000000000000 0.29222875917854 35.453 > 31 33 Cl 0.35850912484156 0.58333333333333 0.29222875917854 35.453 > 31 34 Cl 0.85850912484156 0.58333333333333 0.29222875917854 35.453 > 31 35 Cl 0.35850912484156 0.91666666666667 0.29222875917854 35.453 > 31 36 Cl 0.85850912484156 0.91666666666667 0.29222875917854 35.453 > 31 37 Cl 0.39149087515844 0.08333333333333 0.79222875917854 35.453 > 37 38 Cl 0.89149087515844 0.08333333333333 0.79222875917854 35.453 > 37 39 Cl 0.39149087515844 0.41666666666667 0.79222875917854 35.453 > 37 40 Cl 0.89149087515844 0.41666666666667 0.79222875917854 35.453 > 37 41 Cl 0.39149087515844 0.75000000000000 0.79222875917854 35.453 > 37 42 Cl 0.89149087515844 0.75000000000000 0.79222875917854 35.453 > 37 43 Cl 0.26250380455818 0.08333333333333 0.09930570763804 35.453 > 43 44 Cl 0.76250380455818 0.08333333333333 0.09930570763804 35.453 > 43 45 Cl 0.26250380455818 0.41666666666667 0.09930570763804 35.453 > 43 46 Cl 0.76250380455818 0.41666666666667 0.09930570763804 35.453 > 43 47 Cl 0.26250380455818 0.75000000000000 0.09930570763804 35.453 > 43 48 Cl 0.76250380455818 0.75000000000000 0.09930570763804 35.453 > 43 49 Cl 0.48749619544182 0.25000000000000 0.59930570763804 35.453 > 49 50 Cl 0.98749619544182 0.25000000000000 0.59930570763804 35.453 > 49 51 Cl 0.48749619544182 0.58333333333333 0.59930570763804 35.453 > 49 52 Cl 0.98749619544182 0.58333333333333 0.59930570763804 35.453 > 49 53 Cl 0.48749619544182 0.91666666666667 0.59930570763804 35.453 > 49 54 Cl 0.98749619544182 0.91666666666667 0.59930570763804 35.453 > 49 55 Cl 0.01250380455818 0.08333333333333 0.40069429236196 35.453 > 55 56 Cl 0.51250380455818 0.08333333333333 0.40069429236196 35.453 > 55 57 Cl 0.01250380455818 0.41666666666667 0.40069429236196 35.453 > 55 58 Cl 0.51250380455818 0.41666666666667 0.40069429236196 35.453 > 55 59 Cl 0.01250380455818 0.75000000000000 0.40069429236196 35.453 > 55 60 Cl 0.51250380455818 0.75000000000000 0.40069429236196 35.453 > 55 61 Cl 0.10850912484156 0.25000000000000 0.20777124082146 35.453 > 61 62 Cl 0.60850912484156 0.25000000000000 0.20777124082146 35.453 > 61 63 Cl 0.10850912484156 0.58333333333333 0.20777124082146 35.453 > 61 64 Cl 0.60850912484156 0.58333333333333 0.20777124082146 35.453 > 61 65 Cl 0.10850912484156 0.91666666666667 0.20777124082146 35.453 > 61 66 Cl 0.60850912484156 0.91666666666667 0.20777124082146 35.453 > 61 67 Cl 0.08507504054141 0.08333333333333 0.99573531871377 35.453 > 67 68 Cl 0.58507504054141 0.08333333333333 0.99573531871377 35.453 > 67 69 Cl 0.08507504054141 0.41666666666667 0.99573531871377 35.453 > 67 70 Cl 0.58507504054141 0.41666666666667 0.99573531871377 35.453 > 67 71 Cl 0.08507504054141 0.75000000000000 0.99573531871377 35.453 > 67 72 Cl 0.58507504054141 0.75000000000000 0.99573531871377 35.453 > 67 73 Rb 0.03519423710138 0.25000000000000 0.82591925219281 85.468 > 73 74 Rb 0.53519423710138 0.25000000000000 0.82591925219281 85.468 > 73 75 Rb 0.03519423710138 0.58333333333333 0.82591925219281 85.468 > 73 76 Rb 0.53519423710138 0.58333333333333 0.82591925219281 85.468 > 73 77 Rb 0.03519423710138 0.91666666666667 0.82591925219281 85.468 > 73 78 Rb 0.53519423710138 0.91666666666667 0.82591925219281 85.468 > 73 79 Rb 0.46480576289862 0.08333333333333 0.17408074780720 85.468 > 79 80 Rb 0.96480576289862 0.08333333333333 0.17408074780720 85.468 > 79 81 Rb 0.46480576289862 0.41666666666667 0.17408074780720 85.468 > 79 82 Rb 0.96480576289862 0.41666666666667 0.17408074780720 85.468 > 79 83 Rb 0.46480576289862 0.75000000000000 0.17408074780720 85.468 > 79 84 Rb 0.96480576289862 0.75000000000000 0.17408074780720 85.468 > 79 85 Rb 0.28519423710138 0.25000000000000 0.67408074780719 85.468 > 85 86 Rb 0.78519423710138 0.25000000000000 0.67408074780719 85.468 > 85 87 Rb 0.28519423710138 0.58333333333333 0.67408074780719 85.468 > 85 88 Rb 0.78519423710138 0.58333333333333 0.67408074780719 85.468 > 85 89 Rb 0.28519423710138 0.91666666666667 0.67408074780719 85.468 > 85 90 Rb 0.78519423710138 0.91666666666667 0.67408074780719 85.468 > 85 91 Rb 0.21480576289862 0.08333333333333 0.32591925219280 85.468 > 91 92 Rb 0.71480576289862 0.08333333333333 0.32591925219280 85.468 > 91 93 Rb 0.21480576289862 0.41666666666667 0.32591925219280 85.468 > 91 94 Rb 0.71480576289862 0.41666666666667 0.32591925219280 85.468 > 91 95 Rb 0.21480576289862 0.75000000000000 0.32591925219280 85.468 > 91 96 Rb 0.71480576289862 0.75000000000000 0.32591925219280 85.468 > 91 97 Cd 0.16723691082836 0.25000000000000 0.05553808531366 112.411 > 97 98 Cd 0.66723691082836 0.25000000000000 0.05553808531366 112.411 > 97 99 Cd 0.16723691082836 0.58333333333333 0.05553808531366 112.411 > 97 100 Cd 0.66723691082836 0.58333333333333 0.05553808531366 112.411 > 97 101 Cd 0.16723691082836 0.91666666666667 0.05553808531366 112.411 > 97 102 Cd 0.66723691082836 0.91666666666667 0.05553808531366 112.411 > 97 103 Cd 0.33276308917164 0.08333333333333 0.94446191468634 112.411 > 103 104 Cd 0.83276308917164 0.08333333333333 0.94446191468634 112.411 > 103 105 Cd 0.33276308917164 0.41666666666667 0.94446191468634 112.411 > 103 106 Cd 0.83276308917164 0.41666666666667 0.94446191468634 112.411 > 103 107 Cd 0.33276308917164 0.75000000000000 0.94446191468634 112.411 > 103 108 Cd 0.83276308917164 0.75000000000000 0.94446191468634 112.411 > 103 109 Cd 0.41723691082836 0.25000000000000 0.44446191468634 112.411 > 109 110 Cd 0.91723691082836 0.25000000000000 0.44446191468634 112.411 > 109 111 Cd 0.41723691082836 0.58333333333333 0.44446191468634 112.411 > 109 112 Cd 0.91723691082836 0.58333333333333 0.44446191468634 112.411 > 109 113 Cd 0.41723691082836 0.91666666666667 0.44446191468634 112.411 > 109 114 Cd 0.91723691082836 0.91666666666667 0.44446191468634 112.411 > 109 115 Cd 0.08276308917164 0.08333333333333 0.55553808531366 112.411 > 115 116 Cd 0.58276308917164 0.08333333333333 0.55553808531366 112.411 > 115 117 Cd 0.08276308917164 0.41666666666667 0.55553808531366 112.411 > 115 118 Cd 0.58276308917164 0.41666666666667 0.55553808531366 112.411 > 115 119 Cd 0.08276308917164 0.75000000000000 0.55553808531366 112.411 > 115 120 Cd 0.58276308917164 0.75000000000000 0.55553808531366 112.411 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1337037 0.0000000 0.0000000 0.0000000 3.3007758 0.0000000 0.0000000 0.0000000 3.1154294 -------------------------- Born effective charges -------------------------- 1 Cl -1.2006834 0.0000000 0.1603050 0.0000000 -1.3099729 0.0000000 0.1347742 0.0000000 -1.0884759 2 Cl -1.1426915 0.0000000 -0.2446308 0.0000000 -1.5886233 0.0000000 -0.1941800 0.0000000 -0.9722658 3 Cl -1.1426915 0.0000000 0.2446308 0.0000000 -1.5886233 0.0000000 0.1941800 0.0000000 -0.9722658 4 Cl -1.1426915 0.0000000 0.2446308 0.0000000 -1.5886233 0.0000000 0.1941800 0.0000000 -0.9722658 5 Cl -1.1100988 0.0000000 -0.1331495 0.0000000 -0.9507312 0.0000000 -0.1606640 0.0000000 -1.3523751 6 Cl -1.1100988 0.0000000 -0.1331495 0.0000000 -0.9507312 0.0000000 -0.1606640 0.0000000 -1.3523751 7 Cl -1.1100988 0.0000000 0.1331495 0.0000000 -0.9507312 0.0000000 0.1606640 0.0000000 -1.3523751 8 Cl -1.2006834 0.0000000 0.1603050 0.0000000 -1.3099729 0.0000000 0.1347742 0.0000000 -1.0884759 9 Cl -1.2006834 0.0000000 -0.1603050 0.0000000 -1.3099729 0.0000000 -0.1347742 0.0000000 -1.0884759 10 Cl -1.2006834 0.0000000 -0.1603050 0.0000000 -1.3099729 0.0000000 -0.1347742 0.0000000 -1.0884759 11 Cl -1.1100988 0.0000000 0.1331495 0.0000000 -0.9507312 0.0000000 0.1606640 0.0000000 -1.3523751 12 Cl -1.1426915 0.0000000 -0.2446308 0.0000000 -1.5886233 0.0000000 -0.1941800 0.0000000 -0.9722658 13 Rb 1.3587031 0.0000000 0.0401944 0.0000000 1.1286462 0.0000000 -0.1208200 0.0000000 1.3843752 14 Rb 1.3587031 0.0000000 0.0401944 0.0000000 1.1286462 0.0000000 -0.1208200 0.0000000 1.3843752 15 Rb 1.3587031 0.0000000 -0.0401944 0.0000000 1.1286462 0.0000000 0.1208200 0.0000000 1.3843752 16 Rb 1.3587031 0.0000000 -0.0401944 0.0000000 1.1286462 0.0000000 0.1208200 0.0000000 1.3843752 17 Cd 2.0947706 0.0000000 -0.2291267 0.0000000 2.7206813 0.0000000 -0.2530367 0.0000000 2.0287416 18 Cd 2.0947706 0.0000000 -0.2291267 0.0000000 2.7206813 0.0000000 -0.2530367 0.0000000 2.0287416 19 Cd 2.0947706 0.0000000 0.2291267 0.0000000 2.7206813 0.0000000 0.2530367 0.0000000 2.0287416 20 Cd 2.0947706 0.0000000 0.2291267 0.0000000 2.7206813 0.0000000 0.2530367 0.0000000 2.0287416 ---------------------------------------------------------------------------- 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:25:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.938528450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.017178879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.967682909999999 Atomic positions (fractional): 1 Cl 0.47499239088363 0.75000000000000 0.90069429236196 35.453 2 Cl 0.82984991891719 0.75000000000000 0.00426468128622 35.453 3 Cl 0.67015008108281 0.25000000000000 0.50426468128623 35.453 4 Cl 0.32984991891719 0.75000000000000 0.49573531871378 35.453 5 Cl 0.28298175031689 0.25000000000000 0.70777124082146 35.453 6 Cl 0.71701824968311 0.75000000000000 0.29222875917854 35.453 7 Cl 0.78298175031689 0.25000000000000 0.79222875917854 35.453 8 Cl 0.52500760911637 0.25000000000000 0.09930570763804 35.453 9 Cl 0.97499239088363 0.75000000000000 0.59930570763804 35.453 10 Cl 0.02500760911637 0.25000000000000 0.40069429236196 35.453 11 Cl 0.21701824968311 0.75000000000000 0.20777124082146 35.453 12 Cl 0.17015008108281 0.25000000000000 0.99573531871377 35.453 13 Rb 0.07038847420276 0.75000000000000 0.82591925219281 85.468 14 Rb 0.92961152579724 0.25000000000000 0.17408074780720 85.468 15 Rb 0.57038847420276 0.75000000000000 0.67408074780719 85.468 16 Rb 0.42961152579724 0.25000000000000 0.32591925219280 85.468 17 Cd 0.33447382165671 0.75000000000000 0.05553808531366 112.411 18 Cd 0.66552617834329 0.25000000000000 0.94446191468634 112.411 19 Cd 0.83447382165671 0.75000000000000 0.44446191468634 112.411 20 Cd 0.16552617834329 0.25000000000000 0.55553808531366 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.877056899999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.051536639999993 0.000000000000000 c 0.000000000000000 0.000000000000000 14.967682909999999 Atomic positions (fractional): 1 Cl 0.23749619544182 0.25000000000000 0.90069429236196 35.453 > 1 2 Cl 0.73749619544182 0.25000000000000 0.90069429236196 35.453 > 1 3 Cl 0.23749619544182 0.58333333333333 0.90069429236196 35.453 > 1 4 Cl 0.73749619544182 0.58333333333333 0.90069429236196 35.453 > 1 5 Cl 0.23749619544182 0.91666666666667 0.90069429236196 35.453 > 1 6 Cl 0.73749619544182 0.91666666666667 0.90069429236196 35.453 > 1 7 Cl 0.41492495945859 0.25000000000000 0.00426468128622 35.453 > 7 8 Cl 0.91492495945859 0.25000000000000 0.00426468128622 35.453 > 7 9 Cl 0.41492495945859 0.58333333333333 0.00426468128622 35.453 > 7 10 Cl 0.91492495945859 0.58333333333333 0.00426468128622 35.453 > 7 11 Cl 0.41492495945859 0.91666666666667 0.00426468128622 35.453 > 7 12 Cl 0.91492495945859 0.91666666666667 0.00426468128622 35.453 > 7 13 Cl 0.33507504054141 0.08333333333333 0.50426468128623 35.453 > 13 14 Cl 0.83507504054141 0.08333333333333 0.50426468128623 35.453 > 13 15 Cl 0.33507504054141 0.41666666666667 0.50426468128623 35.453 > 13 16 Cl 0.83507504054141 0.41666666666667 0.50426468128623 35.453 > 13 17 Cl 0.33507504054141 0.75000000000000 0.50426468128623 35.453 > 13 18 Cl 0.83507504054141 0.75000000000000 0.50426468128623 35.453 > 13 19 Cl 0.16492495945859 0.25000000000000 0.49573531871378 35.453 > 19 20 Cl 0.66492495945859 0.25000000000000 0.49573531871378 35.453 > 19 21 Cl 0.16492495945859 0.58333333333333 0.49573531871378 35.453 > 19 22 Cl 0.66492495945859 0.58333333333333 0.49573531871378 35.453 > 19 23 Cl 0.16492495945859 0.91666666666667 0.49573531871378 35.453 > 19 24 Cl 0.66492495945859 0.91666666666667 0.49573531871378 35.453 > 19 25 Cl 0.14149087515844 0.08333333333333 0.70777124082146 35.453 > 25 26 Cl 0.64149087515844 0.08333333333333 0.70777124082146 35.453 > 25 27 Cl 0.14149087515844 0.41666666666667 0.70777124082146 35.453 > 25 28 Cl 0.64149087515844 0.41666666666667 0.70777124082146 35.453 > 25 29 Cl 0.14149087515844 0.75000000000000 0.70777124082146 35.453 > 25 30 Cl 0.64149087515844 0.75000000000000 0.70777124082146 35.453 > 25 31 Cl 0.35850912484156 0.25000000000000 0.29222875917854 35.453 > 31 32 Cl 0.85850912484156 0.25000000000000 0.29222875917854 35.453 > 31 33 Cl 0.35850912484156 0.58333333333333 0.29222875917854 35.453 > 31 34 Cl 0.85850912484156 0.58333333333333 0.29222875917854 35.453 > 31 35 Cl 0.35850912484156 0.91666666666667 0.29222875917854 35.453 > 31 36 Cl 0.85850912484156 0.91666666666667 0.29222875917854 35.453 > 31 37 Cl 0.39149087515844 0.08333333333333 0.79222875917854 35.453 > 37 38 Cl 0.89149087515844 0.08333333333333 0.79222875917854 35.453 > 37 39 Cl 0.39149087515844 0.41666666666667 0.79222875917854 35.453 > 37 40 Cl 0.89149087515844 0.41666666666667 0.79222875917854 35.453 > 37 41 Cl 0.39149087515844 0.75000000000000 0.79222875917854 35.453 > 37 42 Cl 0.89149087515844 0.75000000000000 0.79222875917854 35.453 > 37 43 Cl 0.26250380455818 0.08333333333333 0.09930570763804 35.453 > 43 44 Cl 0.76250380455818 0.08333333333333 0.09930570763804 35.453 > 43 45 Cl 0.26250380455818 0.41666666666667 0.09930570763804 35.453 > 43 46 Cl 0.76250380455818 0.41666666666667 0.09930570763804 35.453 > 43 47 Cl 0.26250380455818 0.75000000000000 0.09930570763804 35.453 > 43 48 Cl 0.76250380455818 0.75000000000000 0.09930570763804 35.453 > 43 49 Cl 0.48749619544182 0.25000000000000 0.59930570763804 35.453 > 49 50 Cl 0.98749619544182 0.25000000000000 0.59930570763804 35.453 > 49 51 Cl 0.48749619544182 0.58333333333333 0.59930570763804 35.453 > 49 52 Cl 0.98749619544182 0.58333333333333 0.59930570763804 35.453 > 49 53 Cl 0.48749619544182 0.91666666666667 0.59930570763804 35.453 > 49 54 Cl 0.98749619544182 0.91666666666667 0.59930570763804 35.453 > 49 55 Cl 0.01250380455818 0.08333333333333 0.40069429236196 35.453 > 55 56 Cl 0.51250380455818 0.08333333333333 0.40069429236196 35.453 > 55 57 Cl 0.01250380455818 0.41666666666667 0.40069429236196 35.453 > 55 58 Cl 0.51250380455818 0.41666666666667 0.40069429236196 35.453 > 55 59 Cl 0.01250380455818 0.75000000000000 0.40069429236196 35.453 > 55 60 Cl 0.51250380455818 0.75000000000000 0.40069429236196 35.453 > 55 61 Cl 0.10850912484156 0.25000000000000 0.20777124082146 35.453 > 61 62 Cl 0.60850912484156 0.25000000000000 0.20777124082146 35.453 > 61 63 Cl 0.10850912484156 0.58333333333333 0.20777124082146 35.453 > 61 64 Cl 0.60850912484156 0.58333333333333 0.20777124082146 35.453 > 61 65 Cl 0.10850912484156 0.91666666666667 0.20777124082146 35.453 > 61 66 Cl 0.60850912484156 0.91666666666667 0.20777124082146 35.453 > 61 67 Cl 0.08507504054141 0.08333333333333 0.99573531871377 35.453 > 67 68 Cl 0.58507504054141 0.08333333333333 0.99573531871377 35.453 > 67 69 Cl 0.08507504054141 0.41666666666667 0.99573531871377 35.453 > 67 70 Cl 0.58507504054141 0.41666666666667 0.99573531871377 35.453 > 67 71 Cl 0.08507504054141 0.75000000000000 0.99573531871377 35.453 > 67 72 Cl 0.58507504054141 0.75000000000000 0.99573531871377 35.453 > 67 73 Rb 0.03519423710138 0.25000000000000 0.82591925219281 85.468 > 73 74 Rb 0.53519423710138 0.25000000000000 0.82591925219281 85.468 > 73 75 Rb 0.03519423710138 0.58333333333333 0.82591925219281 85.468 > 73 76 Rb 0.53519423710138 0.58333333333333 0.82591925219281 85.468 > 73 77 Rb 0.03519423710138 0.91666666666667 0.82591925219281 85.468 > 73 78 Rb 0.53519423710138 0.91666666666667 0.82591925219281 85.468 > 73 79 Rb 0.46480576289862 0.08333333333333 0.17408074780720 85.468 > 79 80 Rb 0.96480576289862 0.08333333333333 0.17408074780720 85.468 > 79 81 Rb 0.46480576289862 0.41666666666667 0.17408074780720 85.468 > 79 82 Rb 0.96480576289862 0.41666666666667 0.17408074780720 85.468 > 79 83 Rb 0.46480576289862 0.75000000000000 0.17408074780720 85.468 > 79 84 Rb 0.96480576289862 0.75000000000000 0.17408074780720 85.468 > 79 85 Rb 0.28519423710138 0.25000000000000 0.67408074780719 85.468 > 85 86 Rb 0.78519423710138 0.25000000000000 0.67408074780719 85.468 > 85 87 Rb 0.28519423710138 0.58333333333333 0.67408074780719 85.468 > 85 88 Rb 0.78519423710138 0.58333333333333 0.67408074780719 85.468 > 85 89 Rb 0.28519423710138 0.91666666666667 0.67408074780719 85.468 > 85 90 Rb 0.78519423710138 0.91666666666667 0.67408074780719 85.468 > 85 91 Rb 0.21480576289862 0.08333333333333 0.32591925219280 85.468 > 91 92 Rb 0.71480576289862 0.08333333333333 0.32591925219280 85.468 > 91 93 Rb 0.21480576289862 0.41666666666667 0.32591925219280 85.468 > 91 94 Rb 0.71480576289862 0.41666666666667 0.32591925219280 85.468 > 91 95 Rb 0.21480576289862 0.75000000000000 0.32591925219280 85.468 > 91 96 Rb 0.71480576289862 0.75000000000000 0.32591925219280 85.468 > 91 97 Cd 0.16723691082836 0.25000000000000 0.05553808531366 112.411 > 97 98 Cd 0.66723691082836 0.25000000000000 0.05553808531366 112.411 > 97 99 Cd 0.16723691082836 0.58333333333333 0.05553808531366 112.411 > 97 100 Cd 0.66723691082836 0.58333333333333 0.05553808531366 112.411 > 97 101 Cd 0.16723691082836 0.91666666666667 0.05553808531366 112.411 > 97 102 Cd 0.66723691082836 0.91666666666667 0.05553808531366 112.411 > 97 103 Cd 0.33276308917164 0.08333333333333 0.94446191468634 112.411 > 103 104 Cd 0.83276308917164 0.08333333333333 0.94446191468634 112.411 > 103 105 Cd 0.33276308917164 0.41666666666667 0.94446191468634 112.411 > 103 106 Cd 0.83276308917164 0.41666666666667 0.94446191468634 112.411 > 103 107 Cd 0.33276308917164 0.75000000000000 0.94446191468634 112.411 > 103 108 Cd 0.83276308917164 0.75000000000000 0.94446191468634 112.411 > 103 109 Cd 0.41723691082836 0.25000000000000 0.44446191468634 112.411 > 109 110 Cd 0.91723691082836 0.25000000000000 0.44446191468634 112.411 > 109 111 Cd 0.41723691082836 0.58333333333333 0.44446191468634 112.411 > 109 112 Cd 0.91723691082836 0.58333333333333 0.44446191468634 112.411 > 109 113 Cd 0.41723691082836 0.91666666666667 0.44446191468634 112.411 > 109 114 Cd 0.91723691082836 0.91666666666667 0.44446191468634 112.411 > 109 115 Cd 0.08276308917164 0.08333333333333 0.55553808531366 112.411 > 115 116 Cd 0.58276308917164 0.08333333333333 0.55553808531366 112.411 > 115 117 Cd 0.08276308917164 0.41666666666667 0.55553808531366 112.411 > 115 118 Cd 0.58276308917164 0.41666666666667 0.55553808531366 112.411 > 115 119 Cd 0.08276308917164 0.75000000000000 0.55553808531366 112.411 > 115 120 Cd 0.58276308917164 0.75000000000000 0.55553808531366 112.411 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1337037 0.0000000 0.0000000 0.0000000 3.3007758 0.0000000 0.0000000 0.0000000 3.1154294 -------------------------- Born effective charges -------------------------- 1 Cl -1.2006834 0.0000000 0.1603050 0.0000000 -1.3099729 0.0000000 0.1347742 0.0000000 -1.0884759 2 Cl -1.1426915 0.0000000 -0.2446308 0.0000000 -1.5886233 0.0000000 -0.1941800 0.0000000 -0.9722658 3 Cl -1.1426915 0.0000000 0.2446308 0.0000000 -1.5886233 0.0000000 0.1941800 0.0000000 -0.9722658 4 Cl -1.1426915 0.0000000 0.2446308 0.0000000 -1.5886233 0.0000000 0.1941800 0.0000000 -0.9722658 5 Cl -1.1100988 0.0000000 -0.1331495 0.0000000 -0.9507312 0.0000000 -0.1606640 0.0000000 -1.3523751 6 Cl -1.1100988 0.0000000 -0.1331495 0.0000000 -0.9507312 0.0000000 -0.1606640 0.0000000 -1.3523751 7 Cl -1.1100988 0.0000000 0.1331495 0.0000000 -0.9507312 0.0000000 0.1606640 0.0000000 -1.3523751 8 Cl -1.2006834 0.0000000 0.1603050 0.0000000 -1.3099729 0.0000000 0.1347742 0.0000000 -1.0884759 9 Cl -1.2006834 0.0000000 -0.1603050 0.0000000 -1.3099729 0.0000000 -0.1347742 0.0000000 -1.0884759 10 Cl -1.2006834 0.0000000 -0.1603050 0.0000000 -1.3099729 0.0000000 -0.1347742 0.0000000 -1.0884759 11 Cl -1.1100988 0.0000000 0.1331495 0.0000000 -0.9507312 0.0000000 0.1606640 0.0000000 -1.3523751 12 Cl -1.1426915 0.0000000 -0.2446308 0.0000000 -1.5886233 0.0000000 -0.1941800 0.0000000 -0.9722658 13 Rb 1.3587031 0.0000000 0.0401944 0.0000000 1.1286462 0.0000000 -0.1208200 0.0000000 1.3843752 14 Rb 1.3587031 0.0000000 0.0401944 0.0000000 1.1286462 0.0000000 -0.1208200 0.0000000 1.3843752 15 Rb 1.3587031 0.0000000 -0.0401944 0.0000000 1.1286462 0.0000000 0.1208200 0.0000000 1.3843752 16 Rb 1.3587031 0.0000000 -0.0401944 0.0000000 1.1286462 0.0000000 0.1208200 0.0000000 1.3843752 17 Cd 2.0947706 0.0000000 -0.2291267 0.0000000 2.7206813 0.0000000 -0.2530367 0.0000000 2.0287416 18 Cd 2.0947706 0.0000000 -0.2291267 0.0000000 2.7206813 0.0000000 -0.2530367 0.0000000 2.0287416 19 Cd 2.0947706 0.0000000 0.2291267 0.0000000 2.7206813 0.0000000 0.2530367 0.0000000 2.0287416 20 Cd 2.0947706 0.0000000 0.2291267 0.0000000 2.7206813 0.0000000 0.2530367 0.0000000 2.0287416 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 275, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.236 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.179 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.253 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.636 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.248 ( 0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 14.483 0.000 0.000) 14.483 0.373 ( 19.636 0.000 0.000) 19.636 0.490 ( 24.752 0.000 0.000) 24.752 0.880 ( 0.013 0.000 0.000) 0.013 0.923 ( 4.166 0.000 0.000) 4.166 1.040 ( -8.212 0.000 0.000) 8.212 1.178 ( -5.965 0.000 0.000) 5.965 1.284 ( 5.003 0.000 0.000) 5.003 1.447 ( -4.096 0.000 0.000) 4.096 1.464 ( -2.228 0.000 0.000) 2.228 1.530 ( -4.930 0.000 0.000) 4.930 1.533 ( 6.684 0.000 0.000) 6.684 1.636 ( 1.460 0.000 0.000) 1.460 1.745 ( -1.340 0.000 0.000) 1.340 1.893 ( -5.244 0.000 0.000) 5.244 1.927 ( -3.382 0.000 0.000) 3.382 1.955 ( 0.587 0.000 0.000) 0.587 2.004 ( -8.675 0.000 0.000) 8.675 2.021 ( 7.218 0.000 0.000) 7.218 2.249 ( 3.071 0.000 0.000) 3.071 2.417 ( 5.008 0.000 0.000) 5.008 2.549 ( -2.345 0.000 0.000) 2.345 2.639 ( -3.894 0.000 0.000) 3.894 2.889 ( -0.996 0.000 0.000) 0.996 3.031 ( 0.683 0.000 0.000) 0.683 3.072 ( 0.456 0.000 0.000) 0.456 3.098 ( 2.057 0.000 0.000) 2.057 3.166 ( 2.977 0.000 0.000) 2.977 3.222 ( -0.068 0.000 0.000) 0.068 3.311 ( -1.030 0.000 0.000) 1.030 3.402 ( -3.050 0.000 0.000) 3.050 3.407 ( -1.653 0.000 0.000) 1.653 3.411 ( 1.225 0.000 0.000) 1.225 3.567 ( -2.373 0.000 0.000) 2.373 3.607 ( -4.054 0.000 0.000) 4.054 3.619 ( -2.854 0.000 0.000) 2.854 4.046 ( 3.924 0.000 0.000) 3.924 4.161 ( 0.962 0.000 0.000) 0.962 4.292 ( 1.454 0.000 0.000) 1.454 4.563 ( -2.720 0.000 0.000) 2.720 4.680 ( 5.699 0.000 0.000) 5.699 4.688 ( 5.780 0.000 0.000) 5.780 4.725 ( 0.764 0.000 0.000) 0.764 4.833 ( 4.801 0.000 0.000) 4.801 4.948 ( -2.483 0.000 0.000) 2.483 5.050 ( 3.559 0.000 0.000) 3.559 5.144 ( -2.614 0.000 0.000) 2.614 5.228 ( -2.674 0.000 0.000) 2.674 5.239 ( -2.700 0.000 0.000) 2.700 5.568 ( -3.690 0.000 0.000) 3.690 5.815 ( 5.524 0.000 0.000) 5.524 6.125 ( -0.695 0.000 0.000) 0.695 6.306 ( 0.308 0.000 0.000) 0.308 6.350 ( -1.129 0.000 0.000) 1.129 6.382 ( 1.180 0.000 0.000) 1.180 6.623 ( -1.527 0.000 0.000) 1.527 7.013 ( 0.904 0.000 0.000) 0.904 7.203 ( -4.077 0.000 0.000) 4.077 7.443 ( 0.885 0.000 0.000) 0.885 7.539 ( -1.643 0.000 0.000) 1.643 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 10.941 0.000 0.000) 10.941 0.722 ( 17.400 0.000 0.000) 17.400 0.821 ( 2.287 0.000 0.000) 2.287 0.884 ( 0.607 0.000 0.000) 0.607 0.915 ( -1.142 0.000 0.000) 1.142 1.014 ( 4.344 0.000 0.000) 4.344 1.137 ( 6.438 0.000 0.000) 6.438 1.371 ( -3.262 0.000 0.000) 3.262 1.380 ( -1.213 0.000 0.000) 1.213 1.401 ( -8.023 0.000 0.000) 8.023 1.431 ( 5.039 0.000 0.000) 5.039 1.521 ( -4.839 0.000 0.000) 4.839 1.682 ( 3.416 0.000 0.000) 3.416 1.762 ( -8.471 0.000 0.000) 8.471 1.766 ( -13.660 0.000 0.000) 13.660 1.847 ( -4.785 0.000 0.000) 4.785 1.853 ( 10.441 0.000 0.000) 10.441 2.017 ( 2.791 0.000 0.000) 2.791 2.166 ( 7.153 0.000 0.000) 7.153 2.325 ( 4.848 0.000 0.000) 4.848 2.442 ( -8.414 0.000 0.000) 8.414 2.531 ( 5.248 0.000 0.000) 5.248 2.543 ( -4.071 0.000 0.000) 4.071 2.830 ( -5.669 0.000 0.000) 5.669 3.055 ( 1.854 0.000 0.000) 1.854 3.089 ( 1.006 0.000 0.000) 1.006 3.148 ( 3.010 0.000 0.000) 3.010 3.218 ( -0.474 0.000 0.000) 0.474 3.233 ( 3.807 0.000 0.000) 3.807 3.286 ( -1.224 0.000 0.000) 1.224 3.336 ( -3.518 0.000 0.000) 3.518 3.363 ( -2.986 0.000 0.000) 2.986 3.443 ( 2.002 0.000 0.000) 2.002 3.508 ( -3.200 0.000 0.000) 3.200 3.530 ( -3.368 0.000 0.000) 3.368 3.565 ( -2.829 0.000 0.000) 2.829 4.125 ( 3.804 0.000 0.000) 3.804 4.176 ( 0.489 0.000 0.000) 0.489 4.337 ( 3.416 0.000 0.000) 3.416 4.498 ( -4.100 0.000 0.000) 4.100 4.755 ( 2.351 0.000 0.000) 2.351 4.807 ( 7.006 0.000 0.000) 7.006 4.815 ( 6.915 0.000 0.000) 6.915 4.886 ( -3.976 0.000 0.000) 3.976 4.927 ( 4.767 0.000 0.000) 4.767 5.056 ( -2.565 0.000 0.000) 2.565 5.159 ( -4.270 0.000 0.000) 4.270 5.169 ( -4.448 0.000 0.000) 4.448 5.186 ( 6.825 0.000 0.000) 6.825 5.471 ( -6.584 0.000 0.000) 6.584 5.933 ( 6.403 0.000 0.000) 6.403 6.100 ( -2.192 0.000 0.000) 2.192 6.305 ( -0.296 0.000 0.000) 0.296 6.325 ( -1.427 0.000 0.000) 1.427 6.427 ( 3.517 0.000 0.000) 3.517 6.577 ( -3.382 0.000 0.000) 3.382 7.035 ( 1.439 0.000 0.000) 1.439 7.124 ( -3.818 0.000 0.000) 3.818 7.458 ( 0.762 0.000 0.000) 0.762 7.504 ( -1.870 0.000 0.000) 1.870 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -8.487 0.000 0.000) 8.487 0.705 ( 8.487 0.000 0.000) 8.487 0.903 ( -1.338 0.000 0.000) 1.338 0.903 ( 1.338 0.000 0.000) 1.338 0.990 ( -9.331 0.000 0.000) 9.331 0.990 ( 9.331 0.000 0.000) 9.331 1.317 ( -1.256 0.000 0.000) 1.256 1.317 ( 1.256 0.000 0.000) 1.256 1.324 ( -4.669 0.000 0.000) 4.669 1.324 ( 4.669 0.000 0.000) 4.669 1.520 ( -9.339 0.000 0.000) 9.339 1.520 ( 9.339 0.000 0.000) 9.339 1.591 ( -9.479 0.000 0.000) 9.479 1.591 ( 9.479 0.000 0.000) 9.479 1.758 ( -4.599 0.000 0.000) 4.599 1.758 ( 4.599 0.000 0.000) 4.599 2.016 ( -4.723 0.000 0.000) 4.723 2.016 ( 4.723 0.000 0.000) 4.723 2.285 ( -7.002 0.000 0.000) 7.002 2.285 ( 7.002 0.000 0.000) 7.002 2.425 ( -5.907 0.000 0.000) 5.907 2.425 ( 5.907 0.000 0.000) 5.907 2.688 ( -8.769 0.000 0.000) 8.769 2.688 ( 8.769 0.000 0.000) 8.769 3.089 ( -1.275 0.000 0.000) 1.275 3.089 ( 1.275 0.000 0.000) 1.275 3.197 ( -1.971 0.000 0.000) 1.971 3.197 ( 1.971 0.000 0.000) 1.971 3.286 ( -1.515 0.000 0.000) 1.515 3.286 ( 1.515 0.000 0.000) 1.515 3.301 ( -3.516 0.000 0.000) 3.516 3.301 ( 3.516 0.000 0.000) 3.516 3.469 ( -0.921 0.000 0.000) 0.921 3.469 ( 0.921 0.000 0.000) 0.921 3.516 ( -1.979 0.000 0.000) 1.979 3.516 ( 1.979 0.000 0.000) 1.979 4.172 ( -1.175 0.000 0.000) 1.175 4.172 ( 1.175 0.000 0.000) 1.175 4.415 ( -4.625 0.000 0.000) 4.625 4.415 ( 4.625 0.000 0.000) 4.625 4.812 ( -3.704 0.000 0.000) 3.704 4.812 ( 3.704 0.000 0.000) 3.704 4.894 ( -0.424 0.000 0.000) 0.424 4.894 ( 0.424 0.000 0.000) 0.424 5.002 ( -3.295 0.000 0.000) 3.295 5.002 ( 3.295 0.000 0.000) 3.295 5.107 ( -0.456 0.000 0.000) 0.456 5.107 ( 0.456 0.000 0.000) 0.456 5.331 ( -8.099 0.000 0.000) 8.099 5.331 ( 8.099 0.000 0.000) 8.099 6.037 ( -4.557 0.000 0.000) 4.557 6.037 ( 4.557 0.000 0.000) 4.557 6.305 ( -0.522 0.000 0.000) 0.522 6.305 ( 0.522 0.000 0.000) 0.522 6.503 ( -4.331 0.000 0.000) 4.331 6.503 ( 4.331 0.000 0.000) 4.331 7.069 ( -2.240 0.000 0.000) 2.240 7.069 ( 2.240 0.000 0.000) 2.240 7.475 ( -1.178 0.000 0.000) 1.178 7.475 ( 1.178 0.000 0.000) 1.178 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.000 17.238 0.000) 17.238 0.389 ( 0.000 19.048 0.000) 19.048 0.674 ( 0.000 31.324 0.000) 31.324 0.946 ( 0.000 6.251 0.000) 6.251 1.019 ( 0.000 11.128 0.000) 11.128 1.169 ( 0.000 -3.994 0.000) 3.994 1.181 ( 0.000 3.978 0.000) 3.978 1.295 ( 0.000 3.283 0.000) 3.283 1.478 ( 0.000 -0.543 0.000) 0.543 1.539 ( 0.000 11.275 0.000) 11.275 1.572 ( 0.000 7.032 0.000) 7.032 1.653 ( 0.000 1.094 0.000) 1.094 1.705 ( 0.000 10.826 0.000) 10.826 1.756 ( 0.000 5.934 0.000) 5.934 1.903 ( 0.000 -3.646 0.000) 3.646 1.918 ( 0.000 0.311 0.000) 0.311 1.950 ( 0.000 8.760 0.000) 8.760 2.025 ( 0.000 4.319 0.000) 4.319 2.145 ( 0.000 1.518 0.000) 1.518 2.229 ( 0.000 2.718 0.000) 2.718 2.373 ( 0.000 0.985 0.000) 0.985 2.489 ( 0.000 -5.380 0.000) 5.380 2.639 ( 0.000 -3.430 0.000) 3.430 2.827 ( 0.000 -5.775 0.000) 5.775 3.001 ( 0.000 -1.494 0.000) 1.494 3.045 ( 0.000 -0.687 0.000) 0.687 3.146 ( 0.000 -1.729 0.000) 1.729 3.214 ( 0.000 10.667 0.000) 10.667 3.265 ( 0.000 -8.272 0.000) 8.272 3.317 ( 0.000 3.336 0.000) 3.336 3.486 ( 0.000 6.821 0.000) 6.821 3.500 ( 0.000 3.572 0.000) 3.572 3.584 ( 0.000 5.448 0.000) 5.448 3.768 ( 0.000 8.666 0.000) 8.666 3.795 ( 0.000 8.877 0.000) 8.877 3.820 ( 0.000 -1.150 0.000) 1.150 3.973 ( 0.000 -0.635 0.000) 0.635 3.987 ( 0.000 -1.247 0.000) 1.247 4.173 ( 0.000 2.610 0.000) 2.610 4.291 ( 0.000 1.170 0.000) 1.170 4.504 ( 0.000 -7.584 0.000) 7.584 4.693 ( 0.000 -1.762 0.000) 1.762 4.733 ( 0.000 0.771 0.000) 0.771 4.906 ( 0.000 -5.927 0.000) 5.927 5.094 ( 0.000 -6.332 0.000) 6.332 5.126 ( 0.000 -5.774 0.000) 5.774 5.129 ( 0.000 7.964 0.000) 7.964 5.387 ( 0.000 9.623 0.000) 9.623 5.417 ( 0.000 10.709 0.000) 10.709 5.545 ( 0.000 -5.425 0.000) 5.425 5.789 ( 0.000 4.240 0.000) 4.240 6.296 ( 0.000 -0.367 0.000) 0.367 6.338 ( 0.000 -0.481 0.000) 0.481 6.358 ( 0.000 0.476 0.000) 0.476 6.360 ( 0.000 -1.277 0.000) 1.277 6.606 ( 0.000 -2.760 0.000) 2.760 7.002 ( 0.000 -0.236 0.000) 0.236 7.233 ( 0.000 -1.439 0.000) 1.439 7.277 ( 0.000 -4.122 0.000) 4.122 7.525 ( 0.000 -2.892 0.000) 2.892 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 6.577 12.261 0.000) 13.913 0.445 ( 8.391 12.786 0.000) 15.293 0.888 ( 14.289 23.254 0.000) 27.293 0.933 ( -1.136 5.504 0.000) 5.620 1.061 ( 4.148 10.973 0.000) 11.731 1.068 ( -6.049 3.849 0.000) 7.170 1.180 ( -2.967 0.574 0.000) 3.022 1.310 ( 4.412 2.782 0.000) 5.216 1.432 ( -4.238 -0.482 0.000) 4.266 1.547 ( -1.114 7.878 0.000) 7.956 1.612 ( 1.913 5.935 0.000) 6.235 1.639 ( -7.509 7.366 0.000) 10.518 1.711 ( 2.435 5.259 0.000) 5.796 1.770 ( 4.047 3.936 0.000) 5.646 1.821 ( -6.525 -3.040 0.000) 7.198 1.938 ( 1.113 2.173 0.000) 2.441 2.009 ( -1.329 4.434 0.000) 4.629 2.014 ( 6.924 5.151 0.000) 8.630 2.102 ( -4.859 5.936 0.000) 7.671 2.262 ( 3.456 2.045 0.000) 4.016 2.412 ( 3.831 0.107 0.000) 3.832 2.493 ( -0.825 -4.760 0.000) 4.831 2.610 ( -3.037 -2.543 0.000) 3.961 2.815 ( -1.390 -6.052 0.000) 6.209 3.015 ( 1.501 -0.820 0.000) 1.711 3.055 ( 1.053 -0.431 0.000) 1.137 3.149 ( 0.264 -2.587 0.000) 2.600 3.219 ( 1.037 9.474 0.000) 9.530 3.253 ( -1.286 -7.355 0.000) 7.467 3.346 ( 2.490 5.180 0.000) 5.747 3.478 ( -2.935 5.293 0.000) 6.053 3.492 ( 0.741 6.477 0.000) 6.520 3.522 ( -5.098 11.635 0.000) 12.703 3.649 ( -4.006 4.634 0.000) 6.126 3.741 ( -2.976 10.524 0.000) 10.937 3.787 ( -4.328 11.125 0.000) 11.937 4.022 ( 3.777 -2.083 0.000) 4.313 4.148 ( 3.862 -5.665 0.000) 6.857 4.225 ( 9.581 -6.244 0.000) 11.436 4.303 ( 1.303 1.066 0.000) 1.684 4.509 ( 0.751 -9.884 0.000) 9.913 4.652 ( -5.683 -2.440 0.000) 6.185 4.691 ( -0.893 -1.186 0.000) 1.485 4.916 ( -0.072 -8.637 0.000) 8.638 5.055 ( -2.706 -4.629 0.000) 5.362 5.148 ( 2.531 5.791 0.000) 6.320 5.151 ( 1.949 10.295 0.000) 10.477 5.331 ( -5.273 5.413 0.000) 7.557 5.419 ( 0.315 10.640 0.000) 10.645 5.546 ( -0.366 -1.120 0.000) 1.178 5.828 ( 3.767 2.613 0.000) 4.585 6.177 ( -9.433 4.047 0.000) 10.265 6.302 ( 0.322 -0.359 0.000) 0.482 6.340 ( -0.937 -0.899 0.000) 1.299 6.368 ( 1.151 -1.272 0.000) 1.716 6.594 ( -1.481 -2.596 0.000) 2.989 7.009 ( 0.725 -0.398 0.000) 0.827 7.173 ( -3.734 -2.389 0.000) 4.432 7.368 ( 4.124 -4.916 0.000) 6.417 7.509 ( -1.577 -2.818 0.000) 3.230 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 8.858 8.191 0.000) 12.065 0.625 ( 16.703 -1.160 0.000) 16.743 0.908 ( -6.587 6.058 0.000) 8.949 0.913 ( -0.774 3.733 0.000) 3.813 1.034 ( -2.937 6.165 0.000) 6.829 1.147 ( 3.421 10.812 0.000) 11.340 1.241 ( 9.233 9.983 0.000) 13.598 1.337 ( -6.239 -1.837 0.000) 6.504 1.433 ( 5.760 1.187 0.000) 5.881 1.464 ( -7.770 2.356 0.000) 8.119 1.527 ( -1.754 11.058 0.000) 11.197 1.561 ( -0.471 4.609 0.000) 4.633 1.689 ( -7.706 0.904 0.000) 7.758 1.772 ( 3.651 7.939 0.000) 8.739 1.909 ( -4.197 7.762 0.000) 8.824 1.916 ( 9.814 5.663 0.000) 11.331 1.955 ( -8.540 9.067 0.000) 12.456 2.042 ( 2.380 2.277 0.000) 3.294 2.156 ( 6.955 0.492 0.000) 6.973 2.342 ( 4.732 1.870 0.000) 5.088 2.422 ( -6.724 -1.488 0.000) 6.887 2.497 ( 3.284 -2.233 0.000) 3.971 2.542 ( -1.980 0.105 0.000) 1.983 2.763 ( -4.662 -5.492 0.000) 7.203 3.053 ( 2.361 0.236 0.000) 2.373 3.082 ( 1.687 -0.062 0.000) 1.688 3.152 ( 0.111 -3.936 0.000) 3.937 3.218 ( -2.397 -5.867 0.000) 6.338 3.261 ( 3.320 8.747 0.000) 9.356 3.395 ( 2.641 7.440 0.000) 7.895 3.402 ( -3.840 10.587 0.000) 11.262 3.470 ( -1.738 8.488 0.000) 8.664 3.518 ( 2.181 5.666 0.000) 6.071 3.602 ( -1.889 4.561 0.000) 4.937 3.669 ( -4.081 11.919 0.000) 12.599 3.691 ( -5.339 11.580 0.000) 12.751 4.106 ( 4.277 -1.700 0.000) 4.602 4.169 ( 0.162 -0.962 0.000) 0.975 4.342 ( 2.900 0.459 0.000) 2.936 4.402 ( 6.265 -9.827 0.000) 11.654 4.537 ( 2.088 -13.050 0.000) 13.216 4.562 ( -2.625 -5.927 0.000) 6.483 4.687 ( 0.598 -6.101 0.000) 6.130 4.860 ( -5.739 -12.641 0.000) 13.883 5.038 ( 1.075 -2.373 0.000) 2.605 5.186 ( -2.006 3.191 0.000) 3.769 5.202 ( 3.074 14.241 0.000) 14.569 5.231 ( -2.053 10.943 0.000) 11.134 5.432 ( 1.260 9.242 0.000) 9.327 5.521 ( -2.254 2.951 0.000) 3.713 5.912 ( 4.815 -0.164 0.000) 4.817 6.063 ( -3.948 -1.136 0.000) 4.109 6.301 ( -0.207 -0.233 0.000) 0.312 6.319 ( -1.186 -0.482 0.000) 1.280 6.410 ( 3.248 -1.534 0.000) 3.592 6.550 ( -3.208 -2.454 0.000) 4.039 7.027 ( 1.203 -0.761 0.000) 1.424 7.104 ( -3.320 -1.741 0.000) 3.749 7.417 ( 1.636 -3.565 0.000) 3.923 7.474 ( -1.883 -2.737 0.000) 3.322 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -6.901 5.730 0.000) 8.970 0.763 ( 6.901 5.730 0.000) 8.970 0.887 ( -4.683 0.165 0.000) 4.686 0.887 ( 4.683 0.165 0.000) 4.686 1.051 ( -8.823 3.998 0.000) 9.687 1.051 ( 8.823 3.998 0.000) 9.687 1.305 ( -1.852 4.394 0.000) 4.769 1.305 ( 1.852 4.394 0.000) 4.769 1.437 ( -3.517 4.340 0.000) 5.586 1.437 ( 3.517 4.340 0.000) 5.586 1.537 ( -7.927 2.494 0.000) 8.311 1.537 ( 7.927 2.494 0.000) 8.311 1.737 ( -12.245 12.747 0.000) 17.676 1.737 ( 12.245 12.747 0.000) 17.676 1.845 ( -4.155 7.718 0.000) 8.765 1.845 ( 4.155 7.718 0.000) 8.765 2.056 ( -3.114 3.333 0.000) 4.561 2.056 ( 3.114 3.333 0.000) 4.561 2.276 ( -7.345 -0.097 0.000) 7.345 2.276 ( 7.345 -0.097 0.000) 7.345 2.433 ( -4.941 0.994 0.000) 5.040 2.433 ( 4.941 0.994 0.000) 5.040 2.644 ( -7.418 -3.235 0.000) 8.093 2.644 ( 7.418 -3.235 0.000) 8.093 3.091 ( -1.207 0.656 0.000) 1.374 3.091 ( 1.207 0.656 0.000) 1.374 3.171 ( -2.235 -5.110 0.000) 5.577 3.171 ( 2.235 -5.110 0.000) 5.577 3.332 ( -3.901 9.096 0.000) 9.897 3.332 ( 3.901 9.096 0.000) 9.897 3.439 ( -1.900 8.950 0.000) 9.149 3.439 ( 1.900 8.950 0.000) 9.149 3.570 ( -2.526 4.348 0.000) 5.029 3.570 ( 2.526 4.348 0.000) 5.029 3.622 ( -0.385 12.414 0.000) 12.420 3.622 ( 0.385 12.414 0.000) 12.420 4.159 ( -1.424 -1.037 0.000) 1.762 4.159 ( 1.424 -1.037 0.000) 1.762 4.406 ( -3.394 -1.108 0.000) 3.570 4.406 ( 3.394 -1.108 0.000) 3.570 4.565 ( -0.048 -12.753 0.000) 12.753 4.565 ( 0.048 -12.753 0.000) 12.753 4.742 ( -5.675 -12.079 0.000) 13.346 4.742 ( 5.675 -12.079 0.000) 13.346 5.092 ( -4.666 -2.015 0.000) 5.082 5.092 ( 4.666 -2.015 0.000) 5.082 5.238 ( -0.378 16.173 0.000) 16.178 5.238 ( 0.378 16.173 0.000) 16.178 5.471 ( -2.764 5.935 0.000) 6.547 5.471 ( 2.764 5.935 0.000) 6.547 5.995 ( -3.912 -1.919 0.000) 4.358 5.995 ( 3.912 -1.919 0.000) 4.358 6.302 ( -0.472 -0.185 0.000) 0.507 6.302 ( 0.472 -0.185 0.000) 0.507 6.480 ( -4.009 -2.058 0.000) 4.506 6.480 ( 4.009 -2.058 0.000) 4.506 7.055 ( -1.960 -1.171 0.000) 2.283 7.055 ( 1.960 -1.171 0.000) 2.283 7.443 ( -1.435 -2.899 0.000) 3.234 7.443 ( 1.435 -2.899 0.000) 3.234 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 17.430 0.000) 17.430 0.785 ( 0.000 18.804 0.000) 18.804 1.124 ( 0.000 10.351 0.000) 10.351 1.137 ( 0.000 1.575 0.000) 1.575 1.221 ( 0.000 16.059 0.000) 16.059 1.243 ( 0.000 8.854 0.000) 8.854 1.311 ( 0.000 8.843 0.000) 8.843 1.453 ( 0.000 16.136 0.000) 16.136 1.505 ( 0.000 3.607 0.000) 3.607 1.655 ( 0.000 -0.275 0.000) 0.275 1.735 ( 0.000 7.813 0.000) 7.813 1.736 ( 0.000 5.330 0.000) 5.330 1.811 ( 0.000 -5.029 0.000) 5.029 1.855 ( 0.000 1.561 0.000) 1.561 1.969 ( 0.000 15.935 0.000) 15.935 2.040 ( 0.000 9.556 0.000) 9.556 2.108 ( 0.000 3.872 0.000) 3.872 2.140 ( 0.000 -0.856 0.000) 0.856 2.203 ( 0.000 13.665 0.000) 13.665 2.366 ( 0.000 8.915 0.000) 8.915 2.387 ( 0.000 -2.369 0.000) 2.369 2.402 ( 0.000 0.745 0.000) 0.745 2.557 ( 0.000 -3.049 0.000) 3.049 2.689 ( 0.000 -6.725 0.000) 6.725 2.991 ( 0.000 0.771 0.000) 0.771 3.054 ( 0.000 1.559 0.000) 1.559 3.065 ( 0.000 -4.532 0.000) 4.532 3.129 ( 0.000 -4.403 0.000) 4.403 3.446 ( 0.000 9.867 0.000) 9.867 3.461 ( 0.000 8.540 0.000) 8.540 3.571 ( 0.000 2.695 0.000) 2.695 3.632 ( 0.000 6.927 0.000) 6.927 3.633 ( 0.000 -1.332 0.000) 1.332 3.815 ( 0.000 0.238 0.000) 0.238 3.887 ( 0.000 1.473 0.000) 1.473 3.913 ( 0.000 1.182 0.000) 1.182 3.977 ( 0.000 1.977 0.000) 1.977 4.011 ( 0.000 3.942 0.000) 3.942 4.280 ( 0.000 7.637 0.000) 7.637 4.290 ( 0.000 -3.006 0.000) 3.006 4.427 ( 0.000 2.040 0.000) 2.040 4.728 ( 0.000 5.600 0.000) 5.600 4.747 ( 0.000 0.351 0.000) 0.351 4.841 ( 0.000 0.587 0.000) 0.587 4.918 ( 0.000 -10.463 0.000) 10.463 4.959 ( 0.000 -9.986 0.000) 9.986 5.174 ( 0.000 -3.103 0.000) 3.103 5.394 ( 0.000 -8.656 0.000) 8.656 5.604 ( 0.000 10.424 0.000) 10.424 5.637 ( 0.000 10.073 0.000) 10.073 5.957 ( 0.000 10.650 0.000) 10.650 6.291 ( 0.000 0.006 0.000) 0.006 6.307 ( 0.000 -1.952 0.000) 1.952 6.326 ( 0.000 -1.807 0.000) 1.807 6.386 ( 0.000 1.730 0.000) 1.730 6.534 ( 0.000 -3.791 0.000) 3.791 6.995 ( 0.000 -0.336 0.000) 0.336 7.181 ( 0.000 -4.626 0.000) 4.626 7.191 ( 0.000 -2.506 0.000) 2.506 7.442 ( 0.000 -4.913 0.000) 4.913 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -3.492 18.581 0.000) 18.906 0.753 ( 3.960 16.059 0.000) 16.541 1.098 ( -2.440 9.870 0.000) 10.168 1.152 ( 0.219 4.683 0.000) 4.688 1.229 ( -4.056 7.165 0.000) 8.234 1.277 ( 3.298 7.823 0.000) 8.490 1.295 ( 2.584 9.425 0.000) 9.772 1.467 ( -3.794 4.581 0.000) 5.948 1.491 ( 4.760 15.527 0.000) 16.240 1.660 ( -11.986 -3.226 0.000) 12.412 1.674 ( -1.902 1.577 0.000) 2.470 1.744 ( 2.296 9.473 0.000) 9.748 1.793 ( 6.891 4.684 0.000) 8.332 1.838 ( -2.559 1.615 0.000) 3.026 2.003 ( 3.696 15.878 0.000) 16.302 2.055 ( -0.004 5.791 0.000) 5.791 2.123 ( 1.200 6.796 0.000) 6.901 2.181 ( 1.973 2.362 0.000) 3.077 2.199 ( -0.188 9.627 0.000) 9.629 2.365 ( 1.435 3.396 0.000) 3.686 2.402 ( 0.835 1.465 0.000) 1.686 2.424 ( 2.284 1.184 0.000) 2.573 2.562 ( 0.326 -0.779 0.000) 0.844 2.684 ( -0.708 -5.429 0.000) 5.475 3.013 ( 2.250 0.524 0.000) 2.310 3.048 ( 0.008 -2.162 0.000) 2.162 3.092 ( 1.999 -0.143 0.000) 2.004 3.130 ( -0.026 -3.860 0.000) 3.860 3.436 ( -0.119 9.615 0.000) 9.615 3.492 ( 2.419 7.654 0.000) 8.027 3.556 ( -1.392 2.597 0.000) 2.946 3.632 ( 0.228 6.533 0.000) 6.537 3.647 ( 1.155 -0.129 0.000) 1.162 3.761 ( -3.408 5.280 0.000) 6.284 3.936 ( 3.995 4.256 0.000) 5.837 3.951 ( -2.189 4.593 0.000) 5.088 3.992 ( 5.111 -4.470 0.000) 6.790 3.992 ( -0.694 1.437 0.000) 1.596 4.283 ( 0.429 6.427 0.000) 6.441 4.287 ( -0.142 -3.981 0.000) 3.983 4.411 ( -1.439 1.567 0.000) 2.128 4.588 ( -9.210 -1.938 0.000) 9.411 4.736 ( -2.507 3.852 0.000) 4.596 4.786 ( -5.508 -2.676 0.000) 6.124 4.927 ( 1.299 -7.701 0.000) 7.810 5.093 ( 8.852 -7.453 0.000) 11.572 5.225 ( 4.812 -2.479 0.000) 5.413 5.321 ( -5.127 -5.832 0.000) 7.766 5.635 ( -0.501 10.275 0.000) 10.287 5.637 ( 1.637 8.881 0.000) 9.031 5.966 ( 1.113 9.618 0.000) 9.682 6.253 ( -7.886 2.291 0.000) 8.213 6.297 ( 0.446 0.099 0.000) 0.457 6.324 ( -1.612 0.067 0.000) 1.613 6.333 ( 1.015 -1.892 0.000) 2.147 6.528 ( -1.206 -3.353 0.000) 3.564 6.999 ( 0.318 -0.545 0.000) 0.631 7.116 ( -3.273 -2.961 0.000) 4.413 7.269 ( 4.033 -4.570 0.000) 6.095 7.428 ( -1.375 -4.773 0.000) 4.967 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 6.202 11.346 0.000) 12.930 0.845 ( 5.474 13.362 0.000) 14.440 1.045 ( -3.207 8.382 0.000) 8.975 1.085 ( -6.328 10.388 0.000) 12.163 1.162 ( -2.166 7.357 0.000) 7.670 1.308 ( -8.169 -0.250 0.000) 8.173 1.374 ( 0.958 9.224 0.000) 9.273 1.395 ( 7.232 3.739 0.000) 8.142 1.502 ( -2.134 3.209 0.000) 3.854 1.526 ( -2.578 6.681 0.000) 7.162 1.628 ( -2.742 3.749 0.000) 4.644 1.743 ( -7.435 2.448 0.000) 7.828 1.822 ( 7.439 12.126 0.000) 14.226 1.957 ( 8.699 9.899 0.000) 13.178 2.065 ( 0.951 0.751 0.000) 1.212 2.080 ( 3.206 9.379 0.000) 9.912 2.109 ( -2.984 8.645 0.000) 9.145 2.162 ( -3.426 8.727 0.000) 9.375 2.220 ( 3.339 4.915 0.000) 5.942 2.399 ( -1.061 -1.094 0.000) 1.524 2.426 ( 3.415 7.373 0.000) 8.126 2.478 ( 2.955 1.914 0.000) 3.521 2.563 ( -0.012 2.342 0.000) 2.342 2.655 ( -2.527 -3.053 0.000) 3.963 3.058 ( 1.051 -2.923 0.000) 3.106 3.062 ( 2.435 -0.503 0.000) 2.486 3.123 ( 0.975 1.764 0.000) 2.015 3.125 ( -0.468 -1.728 0.000) 1.790 3.448 ( 1.437 7.990 0.000) 8.118 3.524 ( -2.010 3.538 0.000) 4.069 3.549 ( 3.722 6.166 0.000) 7.202 3.648 ( 1.578 6.814 0.000) 6.995 3.662 ( -0.069 1.015 0.000) 1.017 3.709 ( -2.139 9.642 0.000) 9.877 3.897 ( -2.923 6.455 0.000) 7.086 3.917 ( -3.326 9.043 0.000) 9.636 4.068 ( 6.087 -1.447 0.000) 6.257 4.096 ( 4.927 -5.312 0.000) 7.245 4.292 ( 0.847 -5.837 0.000) 5.898 4.299 ( 1.509 1.340 0.000) 2.018 4.384 ( -1.338 -1.645 0.000) 2.120 4.434 ( -6.945 -5.241 0.000) 8.701 4.668 ( -6.022 -3.798 0.000) 7.120 4.670 ( -4.164 2.608 0.000) 4.913 4.965 ( 2.737 -4.320 0.000) 5.114 5.122 ( -4.897 -4.748 0.000) 6.821 5.332 ( 6.197 -3.622 0.000) 7.178 5.344 ( 6.662 -5.724 0.000) 8.783 5.608 ( -2.486 10.931 0.000) 11.210 5.621 ( -3.361 10.066 0.000) 10.613 6.001 ( 2.463 7.739 0.000) 8.121 6.117 ( -5.162 5.054 0.000) 7.224 6.301 ( 0.024 0.313 0.000) 0.314 6.310 ( -0.516 -0.190 0.000) 0.550 6.368 ( 2.609 -2.305 0.000) 3.482 6.487 ( -2.989 -3.199 0.000) 4.378 7.007 ( 0.656 -1.033 0.000) 1.224 7.061 ( -2.489 -2.225 0.000) 3.338 7.328 ( 2.354 -4.715 0.000) 5.270 7.397 ( -1.804 -4.540 0.000) 4.885 ======================= Grid point 17 (12/56) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -6.005 6.430 0.000) 8.798 0.903 ( 6.005 6.430 0.000) 8.798 0.981 ( -2.089 9.781 0.000) 10.002 0.981 ( 2.089 9.781 0.000) 10.002 1.156 ( -3.055 7.173 0.000) 7.796 1.156 ( 3.055 7.173 0.000) 7.796 1.436 ( -3.578 6.159 0.000) 7.123 1.436 ( 3.578 6.159 0.000) 7.123 1.528 ( -0.828 4.777 0.000) 4.849 1.528 ( 0.828 4.777 0.000) 4.849 1.597 ( -5.199 3.087 0.000) 6.046 1.597 ( 5.199 3.087 0.000) 6.046 1.982 ( -8.453 8.134 0.000) 11.731 1.982 ( 8.453 8.134 0.000) 11.731 2.079 ( -3.448 11.618 0.000) 12.119 2.079 ( 3.448 11.618 0.000) 12.119 2.105 ( -0.866 2.643 0.000) 2.781 2.105 ( 0.866 2.643 0.000) 2.781 2.323 ( -6.235 4.378 0.000) 7.619 2.323 ( 6.235 4.378 0.000) 7.619 2.488 ( -2.208 5.068 0.000) 5.528 2.488 ( 2.208 5.068 0.000) 5.528 2.595 ( -3.405 -0.254 0.000) 3.415 2.595 ( 3.405 -0.254 0.000) 3.415 3.080 ( -0.751 -3.455 0.000) 3.535 3.080 ( 0.751 -3.455 0.000) 3.535 3.125 ( -0.497 2.335 0.000) 2.387 3.125 ( 0.497 2.335 0.000) 2.387 3.484 ( -2.194 5.527 0.000) 5.946 3.484 ( 2.194 5.527 0.000) 5.946 3.623 ( -3.729 4.283 0.000) 5.679 3.623 ( 3.729 4.283 0.000) 5.679 3.681 ( -1.513 8.102 0.000) 8.242 3.681 ( 1.513 8.102 0.000) 8.242 3.872 ( -0.777 8.911 0.000) 8.944 3.872 ( 0.777 8.911 0.000) 8.944 4.142 ( -0.839 -0.503 0.000) 0.978 4.142 ( 0.839 -0.503 0.000) 0.978 4.325 ( -2.066 -10.043 0.000) 10.253 4.325 ( 2.066 -10.043 0.000) 10.253 4.354 ( -1.233 -2.892 0.000) 3.144 4.354 ( 1.233 -2.892 0.000) 3.144 4.611 ( -0.789 0.111 0.000) 0.797 4.611 ( 0.789 0.111 0.000) 0.797 5.029 ( -4.273 -3.011 0.000) 5.227 5.029 ( 4.273 -3.011 0.000) 5.227 5.421 ( -1.055 -8.848 0.000) 8.911 5.421 ( 1.055 -8.848 0.000) 8.911 5.566 ( -0.068 14.377 0.000) 14.377 5.566 ( 0.068 14.377 0.000) 14.377 6.050 ( -2.781 6.247 0.000) 6.838 6.050 ( 2.781 6.247 0.000) 6.838 6.303 ( -0.244 0.350 0.000) 0.426 6.303 ( 0.244 0.350 0.000) 0.426 6.425 ( -3.387 -2.933 0.000) 4.480 6.425 ( 3.387 -2.933 0.000) 4.480 7.025 ( -1.374 -1.582 0.000) 2.096 7.025 ( 1.374 -1.582 0.000) 2.096 7.364 ( -1.740 -4.511 0.000) 4.835 7.364 ( 1.740 -4.511 0.000) 4.835 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 16.385 0.000) 16.385 1.146 ( 0.000 14.841 0.000) 14.841 1.245 ( 0.000 9.183 0.000) 9.183 1.350 ( 0.000 10.863 0.000) 10.863 1.383 ( 0.000 5.490 0.000) 5.490 1.416 ( 0.000 7.388 0.000) 7.388 1.490 ( 0.000 8.184 0.000) 8.184 1.606 ( 0.000 5.224 0.000) 5.224 1.644 ( 0.000 -0.457 0.000) 0.457 1.696 ( 0.000 -5.936 0.000) 5.936 1.789 ( 0.000 5.991 0.000) 5.991 1.821 ( 0.000 3.303 0.000) 3.303 1.857 ( 0.000 -1.336 0.000) 1.336 1.984 ( 0.000 20.836 0.000) 20.836 2.029 ( 0.000 -5.177 0.000) 5.177 2.127 ( 0.000 -0.535 0.000) 0.535 2.232 ( 0.000 2.958 0.000) 2.958 2.320 ( 0.000 16.077 0.000) 16.077 2.328 ( 0.000 -6.770 0.000) 6.770 2.467 ( 0.000 11.246 0.000) 11.246 2.474 ( 0.000 -3.439 0.000) 3.439 2.484 ( 0.000 10.305 0.000) 10.305 2.599 ( 0.000 5.971 0.000) 5.971 2.653 ( 0.000 7.580 0.000) 7.580 2.990 ( 0.000 -2.177 0.000) 2.177 3.032 ( 0.000 2.935 0.000) 2.935 3.090 ( 0.000 0.608 0.000) 0.608 3.095 ( 0.000 1.869 0.000) 1.869 3.576 ( 0.000 -3.134 0.000) 3.134 3.577 ( 0.000 3.356 0.000) 3.356 3.603 ( 0.000 0.484 0.000) 0.484 3.623 ( 0.000 6.422 0.000) 6.422 3.779 ( 0.000 6.450 0.000) 6.450 3.796 ( 0.000 -2.009 0.000) 2.009 3.867 ( 0.000 -4.227 0.000) 4.227 3.923 ( 0.000 3.216 0.000) 3.216 4.055 ( 0.000 -0.071 0.000) 0.071 4.058 ( 0.000 5.363 0.000) 5.363 4.226 ( 0.000 -1.551 0.000) 1.551 4.429 ( 0.000 4.345 0.000) 4.345 4.498 ( 0.000 1.783 0.000) 1.783 4.677 ( 0.000 -12.193 0.000) 12.193 4.718 ( 0.000 -11.948 0.000) 11.948 4.752 ( 0.000 0.655 0.000) 0.655 4.903 ( 0.000 9.024 0.000) 9.024 4.934 ( 0.000 7.390 0.000) 7.390 5.086 ( 0.000 -3.077 0.000) 3.077 5.216 ( 0.000 -7.564 0.000) 7.564 5.801 ( 0.000 8.470 0.000) 8.470 5.825 ( 0.000 8.008 0.000) 8.008 6.157 ( 0.000 7.170 0.000) 7.170 6.266 ( 0.000 -1.936 0.000) 1.936 6.298 ( 0.000 -0.224 0.000) 0.224 6.301 ( 0.000 1.042 0.000) 1.042 6.420 ( 0.000 1.452 0.000) 1.452 6.464 ( 0.000 -2.715 0.000) 2.715 6.989 ( 0.000 -0.241 0.000) 0.241 7.098 ( 0.000 -3.266 0.000) 3.266 7.133 ( 0.000 -2.896 0.000) 2.896 7.329 ( 0.000 -5.761 0.000) 5.761 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 2.003 15.645 0.000) 15.773 1.096 ( -4.605 16.461 0.000) 17.093 1.279 ( 3.787 8.190 0.000) 9.023 1.313 ( -3.747 9.845 0.000) 10.534 1.391 ( -3.146 7.771 0.000) 8.383 1.392 ( 0.516 4.934 0.000) 4.961 1.464 ( -1.931 8.080 0.000) 8.307 1.576 ( -6.236 1.206 0.000) 6.352 1.611 ( -2.320 2.233 0.000) 3.220 1.658 ( 1.497 0.416 0.000) 1.554 1.732 ( -4.042 4.756 0.000) 6.242 1.849 ( -1.374 -0.444 0.000) 1.444 1.879 ( 3.750 2.956 0.000) 4.776 2.064 ( 7.559 18.634 0.000) 20.109 2.064 ( -0.907 -3.228 0.000) 3.353 2.158 ( 5.396 -1.995 0.000) 5.753 2.243 ( -5.821 -2.599 0.000) 6.375 2.250 ( 2.225 1.165 0.000) 2.511 2.346 ( 1.995 13.599 0.000) 13.745 2.380 ( -5.599 0.715 0.000) 5.644 2.537 ( 4.752 9.268 0.000) 10.415 2.570 ( 4.943 7.743 0.000) 9.186 2.611 ( 1.466 4.847 0.000) 5.064 2.678 ( 1.971 7.172 0.000) 7.438 2.990 ( 0.160 -1.977 0.000) 1.983 3.024 ( -0.391 0.882 0.000) 0.965 3.116 ( 2.184 2.012 0.000) 2.970 3.126 ( 2.781 1.907 0.000) 3.372 3.570 ( -0.478 3.605 0.000) 3.637 3.572 ( -0.430 -1.181 0.000) 1.257 3.617 ( 1.479 -1.348 0.000) 2.001 3.631 ( 0.463 5.390 0.000) 5.410 3.772 ( -0.009 6.624 0.000) 6.624 3.802 ( 0.721 -0.572 0.000) 0.920 3.894 ( 2.273 -4.393 0.000) 4.946 3.953 ( 2.599 1.096 0.000) 2.821 4.047 ( -0.755 0.482 0.000) 0.896 4.051 ( -0.566 4.859 0.000) 4.892 4.229 ( 0.457 -0.694 0.000) 0.831 4.387 ( -4.522 0.414 0.000) 4.541 4.421 ( -6.342 -2.726 0.000) 6.903 4.596 ( -7.504 2.706 0.000) 7.977 4.732 ( 1.992 -10.940 0.000) 11.120 4.746 ( -3.143 -5.794 0.000) 6.592 4.847 ( -3.602 7.716 0.000) 8.516 4.999 ( 7.210 1.975 0.000) 7.475 5.172 ( 5.681 -0.272 0.000) 5.687 5.197 ( -1.419 -4.318 0.000) 4.545 5.820 ( 1.413 7.987 0.000) 8.111 5.828 ( 0.089 8.051 0.000) 8.051 6.152 ( -0.367 6.830 0.000) 6.839 6.252 ( -1.898 -1.368 0.000) 2.339 6.300 ( 0.556 -0.754 0.000) 0.937 6.311 ( 0.703 1.277 0.000) 1.458 6.358 ( -3.898 2.122 0.000) 4.438 6.470 ( -0.782 -2.020 0.000) 2.166 6.988 ( -0.060 -0.376 0.000) 0.381 7.058 ( -2.451 -2.432 0.000) 3.452 7.180 ( 3.045 -3.943 0.000) 4.982 7.319 ( -1.047 -5.575 0.000) 5.672 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -1.481 14.696 0.000) 14.770 1.130 ( 1.618 12.918 0.000) 13.019 1.216 ( -5.738 7.380 0.000) 9.348 1.305 ( -4.837 10.099 0.000) 11.197 1.350 ( 1.302 10.514 0.000) 10.595 1.369 ( -2.578 6.707 0.000) 7.186 1.470 ( 4.425 4.175 0.000) 6.084 1.502 ( 0.511 4.358 0.000) 4.388 1.613 ( 1.374 5.895 0.000) 6.053 1.645 ( -5.100 5.060 0.000) 7.185 1.679 ( 0.159 1.158 0.000) 1.169 1.778 ( -6.636 1.114 0.000) 6.728 1.963 ( 5.556 2.938 0.000) 6.285 2.035 ( -0.436 -2.891 0.000) 2.923 2.129 ( -4.302 -2.341 0.000) 4.898 2.215 ( -4.999 0.123 0.000) 5.000 2.228 ( 6.922 11.865 0.000) 13.736 2.282 ( 3.418 3.108 0.000) 4.619 2.342 ( 2.623 -2.911 0.000) 3.918 2.384 ( 1.450 9.379 0.000) 9.490 2.605 ( 2.931 8.691 0.000) 9.172 2.647 ( 2.766 10.893 0.000) 11.239 2.654 ( 2.540 6.432 0.000) 6.915 2.701 ( 0.130 7.155 0.000) 7.156 3.001 ( 0.963 -2.160 0.000) 2.365 3.023 ( 0.096 -1.530 0.000) 1.533 3.158 ( 2.141 3.108 0.000) 3.774 3.175 ( 1.894 2.493 0.000) 3.131 3.564 ( -0.310 0.458 0.000) 0.553 3.564 ( -0.115 3.206 0.000) 3.208 3.637 ( 0.466 3.247 0.000) 3.280 3.648 ( 1.325 -1.453 0.000) 1.966 3.789 ( 1.524 5.566 0.000) 5.771 3.817 ( 0.541 1.130 0.000) 1.252 3.932 ( 1.618 -1.960 0.000) 2.542 3.985 ( -0.275 -0.025 0.000) 0.276 4.051 ( 2.492 -0.749 0.000) 2.602 4.056 ( 1.757 1.431 0.000) 2.266 4.227 ( -2.973 -2.446 0.000) 3.850 4.270 ( -7.391 -3.979 0.000) 8.394 4.323 ( -1.219 -2.106 0.000) 2.434 4.477 ( -5.455 6.141 0.000) 8.214 4.665 ( -4.440 -5.313 0.000) 6.924 4.668 ( -4.711 -3.711 0.000) 5.997 4.907 ( 6.237 3.282 0.000) 7.048 5.079 ( -0.296 2.093 0.000) 2.114 5.204 ( 3.182 -3.700 0.000) 4.880 5.252 ( 2.604 -0.761 0.000) 2.713 5.823 ( -0.579 8.781 0.000) 8.801 5.830 ( -0.517 8.708 0.000) 8.723 6.152 ( 0.484 5.534 0.000) 5.555 6.198 ( -2.739 1.721 0.000) 3.235 6.316 ( 0.662 0.858 0.000) 1.084 6.322 ( -0.423 1.534 0.000) 1.591 6.327 ( 1.561 -0.823 0.000) 1.765 6.433 ( -2.903 -1.741 0.000) 3.385 6.988 ( 0.104 -0.718 0.000) 0.726 7.019 ( -1.724 -1.757 0.000) 2.462 7.230 ( 2.209 -4.580 0.000) 5.085 7.294 ( -1.496 -5.190 0.000) 5.402 ======================= Grid point 24 (16/56) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -5.024 9.174 0.000) 10.460 1.063 ( 5.024 9.174 0.000) 10.460 1.220 ( -3.848 11.871 0.000) 12.479 1.220 ( 3.848 11.871 0.000) 12.479 1.348 ( -0.230 10.441 0.000) 10.443 1.348 ( 0.230 10.441 0.000) 10.443 1.550 ( -3.613 5.218 0.000) 6.347 1.550 ( 3.613 5.218 0.000) 6.347 1.610 ( -6.648 3.277 0.000) 7.412 1.610 ( 6.648 3.277 0.000) 7.412 1.664 ( -0.258 3.024 0.000) 3.035 1.664 ( 0.258 3.024 0.000) 3.035 2.056 ( -1.947 -2.826 0.000) 3.431 2.056 ( 1.947 -2.826 0.000) 3.431 2.088 ( -6.492 1.165 0.000) 6.596 2.088 ( 6.492 1.165 0.000) 6.596 2.314 ( -1.400 7.042 0.000) 7.180 2.314 ( 1.400 7.042 0.000) 7.180 2.384 ( -1.379 1.467 0.000) 2.013 2.384 ( 1.379 1.467 0.000) 2.013 2.657 ( -1.940 9.527 0.000) 9.723 2.657 ( 1.940 9.527 0.000) 9.723 2.687 ( -1.092 8.763 0.000) 8.831 2.687 ( 1.092 8.763 0.000) 8.831 3.019 ( -0.688 -2.418 0.000) 2.514 3.019 ( 0.688 -2.418 0.000) 2.514 3.186 ( -0.633 3.159 0.000) 3.221 3.186 ( 0.633 3.159 0.000) 3.221 3.562 ( -0.112 2.085 0.000) 2.088 3.562 ( 0.112 2.085 0.000) 2.088 3.652 ( -0.787 0.431 0.000) 0.897 3.652 ( 0.787 0.431 0.000) 0.897 3.814 ( -0.844 2.948 0.000) 3.066 3.814 ( 0.844 2.948 0.000) 3.066 3.960 ( -1.621 1.311 0.000) 2.085 3.960 ( 1.621 1.311 0.000) 2.085 4.122 ( -2.995 -1.090 0.000) 3.187 4.122 ( 2.995 -1.090 0.000) 3.187 4.141 ( -3.745 -6.588 0.000) 7.578 4.141 ( 3.745 -6.588 0.000) 7.578 4.379 ( -4.999 2.828 0.000) 5.743 4.379 ( 4.999 2.828 0.000) 5.743 4.619 ( -0.093 -3.064 0.000) 3.066 4.619 ( 0.093 -3.064 0.000) 3.066 5.019 ( -5.175 3.605 0.000) 6.307 5.019 ( 5.175 3.605 0.000) 6.307 5.262 ( -1.654 -3.414 0.000) 3.794 5.262 ( 1.654 -3.414 0.000) 3.794 5.817 ( -0.279 9.688 0.000) 9.692 5.817 ( 0.279 9.688 0.000) 9.692 6.166 ( -0.983 3.668 0.000) 3.797 6.166 ( 0.983 3.668 0.000) 3.797 6.321 ( -0.002 1.370 0.000) 1.370 6.321 ( 0.002 1.370 0.000) 1.370 6.373 ( -3.116 -1.597 0.000) 3.502 6.373 ( 3.116 -1.597 0.000) 3.502 6.995 ( -0.758 -1.178 0.000) 1.401 6.995 ( 0.758 -1.178 0.000) 1.401 7.265 ( -1.650 -4.870 0.000) 5.142 7.265 ( 1.650 -4.870 0.000) 5.142 ======================= Grid point 28 (17/56) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.000 12.782 0.000) 12.782 1.386 ( 0.000 9.970 0.000) 9.970 1.488 ( 0.000 10.814 0.000) 10.814 1.489 ( 0.000 4.382 0.000) 4.382 1.557 ( 0.000 5.946 0.000) 5.946 1.559 ( 0.000 9.231 0.000) 9.231 1.581 ( 0.000 -4.431 0.000) 4.431 1.642 ( 0.000 6.005 0.000) 6.005 1.652 ( 0.000 1.998 0.000) 1.998 1.706 ( 0.000 4.429 0.000) 4.429 1.767 ( 0.000 -7.114 0.000) 7.114 1.828 ( 0.000 -0.431 0.000) 0.431 1.873 ( 0.000 1.670 0.000) 1.670 1.959 ( 0.000 -0.967 0.000) 0.967 2.109 ( 0.000 -1.247 0.000) 1.247 2.181 ( 0.000 -6.460 0.000) 6.460 2.239 ( 0.000 -1.642 0.000) 1.642 2.348 ( 0.000 -6.708 0.000) 6.708 2.410 ( 0.000 17.877 0.000) 17.877 2.591 ( 0.000 9.572 0.000) 9.572 2.676 ( 0.000 9.191 0.000) 9.191 2.690 ( 0.000 8.512 0.000) 8.512 2.738 ( 0.000 6.702 0.000) 6.702 2.848 ( 0.000 8.656 0.000) 8.656 2.985 ( 0.000 1.623 0.000) 1.623 3.095 ( 0.000 2.604 0.000) 2.604 3.112 ( 0.000 -0.434 0.000) 0.434 3.139 ( 0.000 3.367 0.000) 3.367 3.528 ( 0.000 -1.167 0.000) 1.167 3.595 ( 0.000 -1.359 0.000) 1.359 3.641 ( 0.000 3.703 0.000) 3.703 3.725 ( 0.000 3.747 0.000) 3.747 3.750 ( 0.000 -1.880 0.000) 1.880 3.784 ( 0.000 -2.700 0.000) 2.700 3.860 ( 0.000 1.419 0.000) 1.419 3.970 ( 0.000 -1.107 0.000) 1.107 4.080 ( 0.000 4.678 0.000) 4.678 4.183 ( 0.000 6.069 0.000) 6.069 4.245 ( 0.000 2.844 0.000) 2.844 4.400 ( 0.000 -6.388 0.000) 6.388 4.436 ( 0.000 -10.410 0.000) 10.410 4.437 ( 0.000 -7.100 0.000) 7.100 4.471 ( 0.000 -10.829 0.000) 10.829 4.764 ( 0.000 -1.089 0.000) 1.089 5.074 ( 0.000 6.714 0.000) 6.714 5.093 ( 0.000 6.943 0.000) 6.943 5.100 ( 0.000 3.808 0.000) 3.808 5.125 ( 0.000 -0.517 0.000) 0.517 5.957 ( 0.000 6.707 0.000) 6.707 5.973 ( 0.000 6.277 0.000) 6.277 6.213 ( 0.000 -0.364 0.000) 0.364 6.230 ( 0.000 -1.451 0.000) 1.451 6.332 ( 0.000 1.853 0.000) 1.853 6.348 ( 0.000 3.686 0.000) 3.686 6.425 ( 0.000 -1.132 0.000) 1.132 6.441 ( 0.000 0.488 0.000) 0.488 6.987 ( 0.000 0.123 0.000) 0.123 7.046 ( 0.000 -1.794 0.000) 1.794 7.076 ( 0.000 -2.457 0.000) 2.457 7.210 ( 0.000 -5.515 0.000) 5.515 ======================= Grid point 29 (18/56) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -0.232 11.461 0.000) 11.464 1.379 ( -1.814 10.904 0.000) 11.054 1.453 ( -6.199 3.892 0.000) 7.320 1.476 ( 0.240 8.661 0.000) 8.664 1.505 ( 0.256 3.301 0.000) 3.311 1.549 ( -0.863 8.061 0.000) 8.107 1.585 ( -0.125 4.764 0.000) 4.766 1.621 ( -2.118 6.375 0.000) 6.718 1.668 ( 1.500 1.441 0.000) 2.080 1.702 ( 0.352 3.675 0.000) 3.692 1.802 ( -2.380 2.012 0.000) 3.116 1.812 ( 1.928 -2.910 0.000) 3.491 1.900 ( 2.459 -0.576 0.000) 2.526 1.995 ( 1.818 -2.285 0.000) 2.921 2.102 ( 0.451 -2.789 0.000) 2.825 2.139 ( -3.802 -4.719 0.000) 6.060 2.240 ( 1.428 -1.912 0.000) 2.387 2.335 ( -1.923 -3.869 0.000) 4.321 2.419 ( 0.707 13.704 0.000) 13.722 2.587 ( -1.113 8.417 0.000) 8.490 2.710 ( 2.742 6.368 0.000) 6.933 2.717 ( 3.058 6.128 0.000) 6.849 2.743 ( 1.624 8.170 0.000) 8.330 2.865 ( 1.211 7.969 0.000) 8.061 2.988 ( 0.353 1.912 0.000) 1.944 3.067 ( -2.128 2.728 0.000) 3.460 3.142 ( 2.865 -0.594 0.000) 2.926 3.169 ( 2.393 2.401 0.000) 3.390 3.542 ( 1.177 -0.658 0.000) 1.349 3.598 ( 0.836 -1.044 0.000) 1.338 3.638 ( -0.390 3.883 0.000) 3.903 3.719 ( -0.619 3.419 0.000) 3.475 3.772 ( 1.824 -1.556 0.000) 2.397 3.815 ( 3.050 -2.492 0.000) 3.938 3.850 ( -1.037 0.402 0.000) 1.112 3.974 ( 0.503 -0.607 0.000) 0.788 4.075 ( -0.418 4.242 0.000) 4.262 4.155 ( -2.999 4.106 0.000) 5.085 4.252 ( -0.048 2.086 0.000) 2.086 4.317 ( -5.849 -4.685 0.000) 7.494 4.318 ( -6.068 -5.707 0.000) 8.331 4.478 ( -1.644 -11.490 0.000) 11.607 4.486 ( 0.143 -11.776 0.000) 11.777 4.712 ( -5.063 -0.099 0.000) 5.064 5.036 ( 0.156 9.119 0.000) 9.120 5.075 ( 2.670 4.220 0.000) 4.993 5.198 ( 4.427 3.538 0.000) 5.668 5.221 ( 6.262 3.740 0.000) 7.294 5.964 ( 0.648 6.062 0.000) 6.096 5.972 ( -0.104 5.991 0.000) 5.992 6.209 ( -0.404 -0.333 0.000) 0.523 6.221 ( -1.058 -1.455 0.000) 1.799 6.325 ( -0.277 2.280 0.000) 2.297 6.354 ( 0.288 2.695 0.000) 2.711 6.390 ( -2.279 0.927 0.000) 2.460 6.445 ( -0.673 -0.622 0.000) 0.917 6.985 ( -0.224 0.103 0.000) 0.247 7.019 ( -1.696 -1.250 0.000) 2.107 7.107 ( 2.057 -3.127 0.000) 3.743 7.204 ( -0.655 -5.327 0.000) 5.367 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -4.618 6.664 0.000) 8.108 1.316 ( -3.803 12.545 0.000) 13.109 1.408 ( 0.720 9.425 0.000) 9.453 1.476 ( -1.753 5.886 0.000) 6.142 1.518 ( 0.715 5.355 0.000) 5.403 1.574 ( 0.385 5.592 0.000) 5.605 1.575 ( 1.872 10.318 0.000) 10.486 1.600 ( 2.162 5.863 0.000) 6.249 1.695 ( 1.115 0.897 0.000) 1.431 1.712 ( 0.506 3.601 0.000) 3.636 1.744 ( -3.602 4.491 0.000) 5.757 1.802 ( -3.418 1.426 0.000) 3.704 1.959 ( 3.695 -3.028 0.000) 4.777 1.975 ( -1.470 -2.165 0.000) 2.617 2.067 ( -3.344 -1.761 0.000) 3.779 2.138 ( -0.327 -4.889 0.000) 4.899 2.302 ( 4.493 -1.183 0.000) 4.646 2.317 ( 2.473 -0.825 0.000) 2.607 2.422 ( -0.686 6.206 0.000) 6.244 2.530 ( -4.967 4.444 0.000) 6.665 2.766 ( 3.794 4.927 0.000) 6.218 2.789 ( 3.840 3.647 0.000) 5.296 2.803 ( 3.348 8.036 0.000) 8.705 2.874 ( -0.572 6.329 0.000) 6.355 2.995 ( 0.227 2.242 0.000) 2.254 3.027 ( -2.025 1.688 0.000) 2.636 3.199 ( 2.656 -0.612 0.000) 2.725 3.212 ( 1.821 1.294 0.000) 2.234 3.564 ( 1.435 0.624 0.000) 1.565 3.624 ( -1.085 3.703 0.000) 3.858 3.635 ( 2.724 0.260 0.000) 2.737 3.701 ( -1.209 2.827 0.000) 3.074 3.796 ( 0.345 -2.169 0.000) 2.196 3.824 ( -1.717 -2.120 0.000) 2.728 3.886 ( 4.343 -1.612 0.000) 4.633 3.987 ( 0.536 -0.100 0.000) 0.545 4.067 ( -0.788 2.336 0.000) 2.465 4.087 ( -3.490 -0.103 0.000) 3.491 4.177 ( -4.504 -0.786 0.000) 4.572 4.221 ( -4.292 0.131 0.000) 4.294 4.302 ( 1.805 -1.777 0.000) 2.533 4.415 ( -4.158 -10.748 0.000) 11.524 4.472 ( -0.365 -10.288 0.000) 10.294 4.601 ( -6.165 -0.475 0.000) 6.183 5.090 ( 4.612 10.382 0.000) 11.361 5.158 ( 4.599 5.276 0.000) 6.999 5.251 ( 1.436 5.798 0.000) 5.973 5.302 ( 2.004 4.128 0.000) 4.589 5.969 ( -0.067 5.608 0.000) 5.608 5.974 ( 0.260 5.451 0.000) 5.458 6.196 ( -1.224 -1.208 0.000) 1.719 6.199 ( -0.693 -0.533 0.000) 0.874 6.333 ( 1.201 1.666 0.000) 2.054 6.355 ( -0.067 1.963 0.000) 1.964 6.360 ( -0.811 1.690 0.000) 1.874 6.415 ( -2.286 -0.270 0.000) 2.302 6.981 ( -0.190 0.033 0.000) 0.192 6.993 ( -1.058 -0.620 0.000) 1.227 7.141 ( 1.623 -3.879 0.000) 4.205 7.188 ( -1.003 -4.894 0.000) 4.996 ======================= Grid point 31 (20/56) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -0.239 10.622 0.000) 10.625 1.272 ( 0.239 10.622 0.000) 10.625 1.435 ( -2.051 8.062 0.000) 8.319 1.435 ( 2.051 8.062 0.000) 8.319 1.537 ( -1.438 6.382 0.000) 6.542 1.537 ( 1.438 6.382 0.000) 6.542 1.658 ( -2.661 5.038 0.000) 5.698 1.658 ( 2.661 5.038 0.000) 5.698 1.699 ( -5.558 5.651 0.000) 7.926 1.699 ( 5.558 5.651 0.000) 7.926 1.716 ( -0.330 2.322 0.000) 2.345 1.716 ( 0.330 2.322 0.000) 2.345 1.982 ( -1.544 -3.339 0.000) 3.679 1.982 ( 1.544 -3.339 0.000) 3.679 2.074 ( -4.336 -1.738 0.000) 4.672 2.074 ( 4.336 -1.738 0.000) 4.672 2.384 ( -3.410 0.643 0.000) 3.470 2.384 ( 3.410 0.643 0.000) 3.470 2.416 ( -6.718 1.013 0.000) 6.794 2.416 ( 6.718 1.013 0.000) 6.794 2.831 ( -0.667 7.021 0.000) 7.053 2.831 ( 0.667 7.021 0.000) 7.053 2.840 ( -2.125 3.295 0.000) 3.920 2.840 ( 2.125 3.295 0.000) 3.920 3.000 ( -0.665 1.617 0.000) 1.748 3.000 ( 0.665 1.617 0.000) 1.748 3.227 ( -0.296 0.074 0.000) 0.305 3.227 ( 0.296 0.074 0.000) 0.305 3.597 ( -1.811 2.474 0.000) 3.066 3.597 ( 1.811 2.474 0.000) 3.066 3.678 ( -1.533 1.932 0.000) 2.467 3.678 ( 1.533 1.932 0.000) 2.467 3.798 ( -0.632 -3.519 0.000) 3.576 3.798 ( 0.632 -3.519 0.000) 3.576 3.965 ( -3.444 -0.491 0.000) 3.479 3.965 ( 3.444 -0.491 0.000) 3.479 4.049 ( -0.271 -1.499 0.000) 1.524 4.049 ( 0.271 -1.499 0.000) 1.524 4.160 ( -2.010 3.185 0.000) 3.766 4.160 ( 2.010 3.185 0.000) 3.766 4.346 ( -2.995 -7.122 0.000) 7.726 4.346 ( 2.995 -7.122 0.000) 7.726 4.503 ( -3.804 -4.397 0.000) 5.814 4.503 ( 3.804 -4.397 0.000) 5.814 5.172 ( -3.158 9.224 0.000) 9.750 5.172 ( 3.158 9.224 0.000) 9.750 5.292 ( -2.618 4.558 0.000) 5.257 5.292 ( 2.618 4.558 0.000) 5.257 5.972 ( -0.328 5.578 0.000) 5.587 5.972 ( 0.328 5.578 0.000) 5.587 6.188 ( -0.312 -1.025 0.000) 1.071 6.188 ( 0.312 -1.025 0.000) 1.071 6.354 ( -0.082 1.578 0.000) 1.580 6.354 ( 0.082 1.578 0.000) 1.580 6.369 ( -2.393 0.744 0.000) 2.506 6.369 ( 2.393 0.744 0.000) 2.506 6.981 ( -0.287 -0.173 0.000) 0.335 6.981 ( 0.287 -0.173 0.000) 0.335 7.167 ( -1.215 -4.416 0.000) 4.580 7.167 ( 1.215 -4.416 0.000) 4.580 ======================= Grid point 35 (21/56) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 0.000 -1.493 0.000) 1.493 1.560 ( 0.000 4.073 0.000) 4.073 1.566 ( 0.000 6.602 0.000) 6.602 1.590 ( 0.000 2.784 0.000) 2.784 1.612 ( 0.000 2.981 0.000) 2.981 1.617 ( 0.000 -5.710 0.000) 5.710 1.649 ( 0.000 2.653 0.000) 2.653 1.707 ( 0.000 -0.669 0.000) 0.669 1.745 ( 0.000 8.420 0.000) 8.420 1.767 ( 0.000 7.278 0.000) 7.278 1.793 ( 0.000 3.879 0.000) 3.879 1.822 ( 0.000 1.264 0.000) 1.264 1.896 ( 0.000 0.877 0.000) 0.877 1.960 ( 0.000 0.808 0.000) 0.808 2.065 ( 0.000 -5.110 0.000) 5.110 2.072 ( 0.000 -2.412 0.000) 2.412 2.184 ( 0.000 -3.022 0.000) 3.022 2.220 ( 0.000 -5.329 0.000) 5.329 2.691 ( 0.000 8.746 0.000) 8.746 2.736 ( 0.000 4.824 0.000) 4.824 2.831 ( 0.000 5.350 0.000) 5.350 2.838 ( 0.000 5.947 0.000) 5.947 2.861 ( 0.000 4.687 0.000) 4.687 2.966 ( 0.000 1.957 0.000) 1.957 3.039 ( 0.000 2.874 0.000) 2.874 3.092 ( 0.000 -0.695 0.000) 0.695 3.134 ( 0.000 1.718 0.000) 1.718 3.196 ( 0.000 1.408 0.000) 1.408 3.524 ( 0.000 0.245 0.000) 0.245 3.552 ( 0.000 -2.130 0.000) 2.130 3.737 ( 0.000 5.186 0.000) 5.186 3.741 ( 0.000 1.315 0.000) 1.315 3.772 ( 0.000 1.006 0.000) 1.006 3.784 ( 0.000 1.981 0.000) 1.981 3.862 ( 0.000 -0.672 0.000) 0.672 3.924 ( 0.000 -2.307 0.000) 2.307 4.164 ( 0.000 0.540 0.000) 0.540 4.197 ( 0.000 -6.267 0.000) 6.267 4.231 ( 0.000 -8.344 0.000) 8.344 4.266 ( 0.000 -7.537 0.000) 7.537 4.290 ( 0.000 -1.675 0.000) 1.675 4.306 ( 0.000 1.858 0.000) 1.858 4.395 ( 0.000 5.500 0.000) 5.500 4.685 ( 0.000 -5.868 0.000) 5.868 5.161 ( 0.000 2.554 0.000) 2.554 5.172 ( 0.000 2.792 0.000) 2.792 5.188 ( 0.000 3.636 0.000) 3.636 5.201 ( 0.000 3.334 0.000) 3.334 6.080 ( 0.000 5.050 0.000) 5.050 6.086 ( 0.000 4.545 0.000) 4.545 6.195 ( 0.000 -1.220 0.000) 1.220 6.202 ( 0.000 -1.402 0.000) 1.402 6.372 ( 0.000 1.851 0.000) 1.851 6.401 ( 0.000 1.223 0.000) 1.223 6.413 ( 0.000 -0.019 0.000) 0.019 6.439 ( 0.000 -0.620 0.000) 0.620 6.998 ( 0.000 1.019 0.000) 1.019 7.021 ( 0.000 -0.644 0.000) 0.644 7.036 ( 0.000 -1.420 0.000) 1.420 7.107 ( 0.000 -4.338 0.000) 4.338 ======================= Grid point 36 (22/56) ======================= q-point: ( 0.17 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -1.890 0.923 0.000) 2.104 1.532 ( -1.188 1.929 0.000) 2.265 1.563 ( -0.532 6.560 0.000) 6.582 1.565 ( 0.604 3.214 0.000) 3.270 1.586 ( -1.993 3.446 0.000) 3.981 1.664 ( 0.950 1.861 0.000) 2.089 1.688 ( 2.743 -1.593 0.000) 3.172 1.693 ( -1.335 -0.394 0.000) 1.392 1.744 ( 0.453 5.765 0.000) 5.783 1.772 ( 0.383 7.340 0.000) 7.350 1.813 ( 1.625 2.973 0.000) 3.388 1.828 ( 0.468 1.686 0.000) 1.750 1.893 ( 0.044 0.744 0.000) 0.745 1.978 ( 1.337 0.517 0.000) 1.434 2.054 ( -1.266 -1.879 0.000) 2.266 2.056 ( -0.815 -3.751 0.000) 3.839 2.188 ( 2.004 -2.468 0.000) 3.180 2.244 ( 1.283 -4.591 0.000) 4.767 2.622 ( -5.863 6.311 0.000) 8.614 2.697 ( -4.523 2.596 0.000) 5.215 2.828 ( -0.538 4.939 0.000) 4.968 2.829 ( 0.021 5.200 0.000) 5.200 2.897 ( 2.743 5.051 0.000) 5.748 2.967 ( -0.149 1.303 0.000) 1.312 3.043 ( 0.399 2.625 0.000) 2.655 3.110 ( -2.358 1.713 0.000) 2.915 3.117 ( 2.279 -1.125 0.000) 2.541 3.198 ( 0.190 0.045 0.000) 0.195 3.552 ( 2.283 0.931 0.000) 2.465 3.572 ( 2.778 -0.971 0.000) 2.943 3.732 ( -0.639 4.270 0.000) 4.317 3.762 ( 1.512 1.061 0.000) 1.847 3.775 ( -1.282 1.719 0.000) 2.145 3.804 ( 3.267 1.063 0.000) 3.435 3.832 ( -2.322 -0.439 0.000) 2.363 3.947 ( 1.747 -1.611 0.000) 2.377 4.125 ( -5.567 -5.188 0.000) 7.610 4.141 ( -2.432 -0.780 0.000) 2.554 4.205 ( -3.200 -9.152 0.000) 9.695 4.218 ( -3.321 -4.019 0.000) 5.213 4.273 ( -1.841 -0.868 0.000) 2.035 4.326 ( 1.482 -0.609 0.000) 1.602 4.381 ( -1.615 5.129 0.000) 5.378 4.648 ( -3.863 -5.249 0.000) 6.517 5.178 ( 3.984 4.888 0.000) 6.306 5.196 ( 2.835 5.981 0.000) 6.619 5.260 ( 5.913 1.562 0.000) 6.115 5.283 ( 5.744 1.677 0.000) 5.984 6.075 ( -0.470 4.606 0.000) 4.630 6.079 ( -0.644 4.359 0.000) 4.407 6.189 ( -0.638 -1.359 0.000) 1.501 6.192 ( -1.096 -1.457 0.000) 1.823 6.367 ( -0.368 1.795 0.000) 1.832 6.396 ( -0.450 1.022 0.000) 1.116 6.402 ( -0.959 0.483 0.000) 1.074 6.432 ( -0.842 -0.744 0.000) 1.124 6.996 ( -0.192 1.055 0.000) 1.072 7.007 ( -0.879 0.010 0.000) 0.879 7.052 ( 1.093 -2.121 0.000) 2.386 7.104 ( -0.315 -4.213 0.000) 4.225 ======================= Grid point 37 (23/56) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 0.059 6.444 0.000) 6.444 1.530 ( 0.325 2.565 0.000) 2.585 1.530 ( -2.594 7.789 0.000) 8.210 1.563 ( -0.791 3.291 0.000) 3.385 1.585 ( 1.369 1.908 0.000) 2.348 1.650 ( -2.336 0.805 0.000) 2.470 1.692 ( 1.279 0.076 0.000) 1.281 1.712 ( 0.541 1.738 0.000) 1.820 1.759 ( 0.725 2.335 0.000) 2.445 1.773 ( -0.219 5.796 0.000) 5.800 1.827 ( -0.752 3.135 0.000) 3.224 1.829 ( -0.423 1.007 0.000) 1.092 1.917 ( 2.593 0.977 0.000) 2.771 1.975 ( -0.753 2.271 0.000) 2.393 2.040 ( -0.663 -1.460 0.000) 1.604 2.063 ( 0.597 -2.146 0.000) 2.228 2.262 ( 5.487 -2.093 0.000) 5.872 2.279 ( 3.881 -2.495 0.000) 4.614 2.503 ( -6.669 2.350 0.000) 7.071 2.572 ( -8.414 -0.148 0.000) 8.416 2.833 ( 1.211 2.156 0.000) 2.473 2.842 ( 1.243 3.398 0.000) 3.618 2.931 ( 0.535 2.837 0.000) 2.887 2.953 ( -1.311 0.764 0.000) 1.518 3.051 ( 0.376 2.517 0.000) 2.545 3.067 ( -1.619 2.387 0.000) 2.884 3.161 ( 2.125 -2.316 0.000) 3.143 3.199 ( -0.160 -2.179 0.000) 2.185 3.608 ( 3.761 2.701 0.000) 4.631 3.642 ( 4.059 0.144 0.000) 4.061 3.712 ( -1.569 3.082 0.000) 3.458 3.739 ( -1.723 -0.120 0.000) 1.727 3.765 ( -1.434 0.444 0.000) 1.501 3.786 ( -2.981 1.716 0.000) 3.440 3.881 ( 4.442 0.537 0.000) 4.474 3.969 ( 0.173 -2.078 0.000) 2.085 4.040 ( -2.757 -3.387 0.000) 4.368 4.085 ( -3.045 -0.386 0.000) 3.069 4.145 ( -2.256 -8.470 0.000) 8.766 4.164 ( -2.596 -4.927 0.000) 5.569 4.251 ( 0.308 2.496 0.000) 2.515 4.338 ( -2.836 4.551 0.000) 5.362 4.363 ( 2.829 -1.738 0.000) 3.320 4.551 ( -6.069 -3.957 0.000) 7.244 5.275 ( 4.780 7.005 0.000) 8.480 5.281 ( 5.934 5.589 0.000) 8.152 5.351 ( 3.153 2.965 0.000) 4.328 5.374 ( 3.210 2.078 0.000) 3.823 6.066 ( -0.646 3.808 0.000) 3.863 6.067 ( -0.363 3.613 0.000) 3.631 6.166 ( -1.412 -1.553 0.000) 2.099 6.171 ( -1.160 -1.692 0.000) 2.051 6.365 ( 0.300 1.343 0.000) 1.376 6.386 ( -0.658 0.833 0.000) 1.062 6.386 ( -0.492 0.762 0.000) 0.907 6.409 ( -1.501 -0.420 0.000) 1.559 6.992 ( -0.209 1.116 0.000) 1.136 6.994 ( -0.455 0.697 0.000) 0.833 7.071 ( 0.884 -2.917 0.000) 3.048 7.096 ( -0.512 -3.901 0.000) 3.934 ======================= Grid point 38 (24/56) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -2.375 8.958 0.000) 9.267 1.482 ( 2.375 8.958 0.000) 9.267 1.544 ( -1.117 3.013 0.000) 3.213 1.544 ( 1.117 3.013 0.000) 3.213 1.611 ( -1.592 1.335 0.000) 2.077 1.611 ( 1.592 1.335 0.000) 2.077 1.713 ( -0.621 -0.700 0.000) 0.935 1.713 ( 0.621 -0.700 0.000) 0.935 1.771 ( -0.278 3.919 0.000) 3.929 1.771 ( 0.278 3.919 0.000) 3.929 1.813 ( -0.099 2.819 0.000) 2.821 1.813 ( 0.099 2.819 0.000) 2.821 1.963 ( -1.421 2.190 0.000) 2.611 1.963 ( 1.421 2.190 0.000) 2.611 2.044 ( -1.394 -0.997 0.000) 1.714 2.044 ( 1.394 -0.997 0.000) 1.714 2.378 ( -6.665 -0.789 0.000) 6.711 2.378 ( 6.665 -0.789 0.000) 6.711 2.405 ( -8.754 -1.681 0.000) 8.914 2.405 ( 8.754 -1.681 0.000) 8.914 2.857 ( -0.413 0.661 0.000) 0.779 2.857 ( 0.413 0.661 0.000) 0.779 2.930 ( -0.479 1.508 0.000) 1.582 2.930 ( 0.479 1.508 0.000) 1.582 3.055 ( -0.094 2.849 0.000) 2.851 3.055 ( 0.094 2.849 0.000) 2.851 3.190 ( -0.953 -2.989 0.000) 3.137 3.190 ( 0.953 -2.989 0.000) 3.137 3.673 ( -2.709 3.093 0.000) 4.112 3.673 ( 2.709 3.093 0.000) 4.112 3.717 ( -3.992 0.309 0.000) 4.004 3.717 ( 3.992 0.309 0.000) 4.004 3.733 ( -1.010 0.817 0.000) 1.299 3.733 ( 1.010 0.817 0.000) 1.299 3.949 ( -2.383 -2.114 0.000) 3.185 3.949 ( 2.383 -2.114 0.000) 3.185 4.034 ( -1.985 -0.253 0.000) 2.001 4.034 ( 1.985 -0.253 0.000) 2.001 4.132 ( -0.616 -6.261 0.000) 6.291 4.132 ( 0.616 -6.261 0.000) 6.291 4.283 ( -2.694 3.853 0.000) 4.701 4.283 ( 2.694 3.853 0.000) 4.701 4.440 ( -5.384 -2.796 0.000) 6.067 4.440 ( 5.384 -2.796 0.000) 6.067 5.341 ( -1.167 6.280 0.000) 6.387 5.341 ( 1.167 6.280 0.000) 6.387 5.386 ( -1.568 3.564 0.000) 3.893 5.386 ( 1.568 3.564 0.000) 3.893 6.061 ( -0.167 3.264 0.000) 3.268 6.061 ( 0.167 3.264 0.000) 3.268 6.154 ( -0.343 -1.820 0.000) 1.852 6.154 ( 0.343 -1.820 0.000) 1.852 6.378 ( -0.556 0.719 0.000) 0.909 6.378 ( 0.556 0.719 0.000) 0.909 6.384 ( -0.708 0.478 0.000) 0.855 6.384 ( 0.708 0.478 0.000) 0.855 6.990 ( -0.025 1.055 0.000) 1.055 6.990 ( 0.025 1.055 0.000) 1.055 7.085 ( -0.661 -3.482 0.000) 3.544 7.085 ( 0.661 -3.482 0.000) 3.544 ======================= Grid point 42 (25/56) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.000 -2.870 0.000) 2.870 1.505 ( 0.000 2.870 0.000) 2.870 1.618 ( 0.000 -0.226 0.000) 0.226 1.618 ( 0.000 0.226 0.000) 0.226 1.649 ( 0.000 -2.735 0.000) 2.735 1.649 ( 0.000 2.735 0.000) 2.735 1.670 ( 0.000 -1.641 0.000) 1.641 1.670 ( 0.000 1.641 0.000) 1.641 1.845 ( 0.000 -0.102 0.000) 0.102 1.845 ( 0.000 0.102 0.000) 0.102 1.851 ( 0.000 -0.072 0.000) 0.072 1.851 ( 0.000 0.072 0.000) 0.072 1.954 ( 0.000 -5.310 0.000) 5.310 1.954 ( 0.000 5.310 0.000) 5.310 2.005 ( 0.000 -3.678 0.000) 3.678 2.005 ( 0.000 3.678 0.000) 3.678 2.151 ( 0.000 -0.701 0.000) 0.701 2.151 ( 0.000 0.701 0.000) 0.701 2.783 ( 0.000 -0.678 0.000) 0.678 2.783 ( 0.000 0.678 0.000) 0.678 2.899 ( 0.000 -1.138 0.000) 1.138 2.899 ( 0.000 1.138 0.000) 1.138 2.938 ( 0.000 -3.593 0.000) 3.593 2.938 ( 0.000 3.593 0.000) 3.593 3.083 ( 0.000 -1.052 0.000) 1.052 3.083 ( 0.000 1.052 0.000) 1.052 3.183 ( 0.000 -2.376 0.000) 2.376 3.183 ( 0.000 2.376 0.000) 2.376 3.527 ( 0.000 -0.336 0.000) 0.336 3.527 ( 0.000 0.336 0.000) 0.336 3.782 ( 0.000 -1.192 0.000) 1.192 3.782 ( 0.000 1.192 0.000) 1.192 3.807 ( 0.000 -0.159 0.000) 0.159 3.807 ( 0.000 0.159 0.000) 0.159 3.872 ( 0.000 -2.650 0.000) 2.650 3.872 ( 0.000 2.650 0.000) 2.650 4.117 ( 0.000 -0.972 0.000) 0.972 4.117 ( 0.000 0.972 0.000) 0.972 4.157 ( 0.000 -2.001 0.000) 2.001 4.157 ( 0.000 2.001 0.000) 2.001 4.316 ( 0.000 -1.208 0.000) 1.208 4.316 ( 0.000 1.208 0.000) 1.208 4.543 ( 0.000 -7.457 0.000) 7.457 4.543 ( 0.000 7.457 0.000) 7.457 5.195 ( 0.000 -0.424 0.000) 0.424 5.195 ( 0.000 0.424 0.000) 0.424 5.231 ( 0.000 -0.395 0.000) 0.395 5.231 ( 0.000 0.395 0.000) 0.395 6.158 ( 0.000 -2.492 0.000) 2.492 6.158 ( 0.000 2.492 0.000) 2.492 6.162 ( 0.000 -2.795 0.000) 2.795 6.162 ( 0.000 2.795 0.000) 2.795 6.402 ( 0.000 -0.880 0.000) 0.880 6.402 ( 0.000 0.880 0.000) 0.880 6.422 ( 0.000 -0.802 0.000) 0.802 6.422 ( 0.000 0.802 0.000) 0.802 7.018 ( 0.000 -0.331 0.000) 0.331 7.018 ( 0.000 0.331 0.000) 0.331 7.034 ( 0.000 -2.595 0.000) 2.595 7.034 ( 0.000 2.595 0.000) 2.595 ======================= Grid point 44 (26/56) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 0.897 -2.072 0.000) 2.257 1.512 ( 0.897 2.072 0.000) 2.257 1.632 ( 1.122 -2.992 0.000) 3.196 1.632 ( 1.122 2.992 0.000) 3.196 1.642 ( -0.906 -2.836 0.000) 2.977 1.642 ( -0.906 2.836 0.000) 2.977 1.662 ( -0.570 -1.936 0.000) 2.018 1.662 ( -0.570 1.936 0.000) 2.018 1.839 ( -0.665 -1.724 0.000) 1.847 1.839 ( -0.665 1.724 0.000) 1.848 1.852 ( -0.033 -0.849 0.000) 0.849 1.852 ( -0.033 0.849 0.000) 0.850 1.964 ( 0.960 -5.182 0.000) 5.270 1.964 ( 0.960 5.182 0.000) 5.270 2.013 ( 0.821 -2.325 0.000) 2.465 2.013 ( 0.821 2.325 0.000) 2.465 2.171 ( 2.222 -1.543 0.000) 2.705 2.171 ( 2.222 1.543 0.000) 2.705 2.704 ( -7.208 -1.819 0.000) 7.434 2.704 ( -7.208 1.819 0.000) 7.434 2.915 ( 0.734 -2.594 0.000) 2.696 2.915 ( 0.734 2.594 0.000) 2.696 2.925 ( -1.229 -4.121 0.000) 4.301 2.925 ( -1.229 4.121 0.000) 4.301 3.092 ( 0.909 -1.801 0.000) 2.018 3.092 ( 0.909 1.801 0.000) 2.018 3.165 ( -1.644 -2.969 0.000) 3.394 3.165 ( -1.644 2.969 0.000) 3.394 3.562 ( 3.469 -0.357 0.000) 3.488 3.562 ( 3.469 0.357 0.000) 3.488 3.777 ( -2.540 -0.841 0.000) 2.675 3.777 ( -2.540 0.841 0.000) 2.675 3.809 ( 2.334 -1.891 0.000) 3.004 3.809 ( 2.334 1.891 0.000) 3.004 3.889 ( 0.959 -4.133 0.000) 4.243 3.889 ( 0.959 4.134 0.000) 4.243 4.070 ( -4.042 -1.987 0.000) 4.504 4.070 ( -4.042 1.987 0.000) 4.504 4.130 ( -2.346 -1.979 0.000) 3.069 4.130 ( -2.346 1.979 0.000) 3.069 4.313 ( -0.116 -1.806 0.000) 1.810 4.313 ( -0.116 1.806 0.000) 1.810 4.518 ( -2.626 -6.921 0.000) 7.402 4.518 ( -2.626 6.921 0.000) 7.402 5.253 ( 5.485 -2.134 0.000) 5.885 5.253 ( 5.485 2.134 0.000) 5.885 5.280 ( 4.626 -2.076 0.000) 5.070 5.280 ( 4.626 2.076 0.000) 5.070 6.151 ( -0.829 -2.522 0.000) 2.655 6.151 ( -0.829 2.522 0.000) 2.655 6.151 ( -1.054 -2.714 0.000) 2.911 6.151 ( -1.054 2.714 0.000) 2.911 6.396 ( -0.558 -0.860 0.000) 1.025 6.396 ( -0.558 0.860 0.000) 1.025 6.415 ( -0.731 -0.783 0.000) 1.072 6.415 ( -0.731 0.784 0.000) 1.072 7.019 ( 0.085 -1.103 0.000) 1.106 7.019 ( 0.085 1.103 0.000) 1.106 7.033 ( -0.161 -2.577 0.000) 2.582 7.033 ( -0.161 2.577 0.000) 2.582 ======================= Grid point 46 (27/56) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 2.180 -1.398 0.000) 2.590 1.542 ( 2.180 1.398 0.000) 2.590 1.616 ( -1.663 -2.575 0.000) 3.066 1.616 ( -1.663 2.575 0.000) 3.066 1.649 ( 0.533 -4.689 0.000) 4.719 1.649 ( 0.533 4.689 0.000) 4.719 1.656 ( -0.119 -3.419 0.000) 3.422 1.656 ( -0.119 3.419 0.000) 3.422 1.825 ( -0.550 -1.888 0.000) 1.966 1.825 ( -0.550 1.888 0.000) 1.966 1.845 ( -0.837 -1.311 0.000) 1.555 1.845 ( -0.837 1.311 0.000) 1.555 1.989 ( 1.651 -3.745 0.000) 4.093 1.989 ( 1.651 3.745 0.000) 4.093 2.028 ( 0.402 -1.990 0.000) 2.031 2.028 ( 0.402 1.990 0.000) 2.031 2.240 ( 5.462 -0.545 0.000) 5.489 2.240 ( 5.462 0.545 0.000) 5.489 2.545 ( -9.323 -1.892 0.000) 9.513 2.545 ( -9.323 1.892 0.000) 9.513 2.903 ( -0.868 -4.087 0.000) 4.178 2.903 ( -0.868 4.088 0.000) 4.179 2.914 ( -0.745 -3.148 0.000) 3.235 2.914 ( -0.745 3.148 0.000) 3.235 3.110 ( 0.851 -2.803 0.000) 2.929 3.110 ( 0.851 2.803 0.000) 2.929 3.136 ( -1.114 -3.648 0.000) 3.814 3.136 ( -1.114 3.648 0.000) 3.814 3.638 ( 4.131 -0.533 0.000) 4.165 3.638 ( 4.130 0.533 0.000) 4.165 3.730 ( -2.168 -0.271 0.000) 2.185 3.730 ( -2.168 0.271 0.000) 2.185 3.837 ( 0.208 -5.037 0.000) 5.041 3.837 ( 0.208 5.037 0.000) 5.041 3.885 ( -1.633 -5.518 0.000) 5.755 3.885 ( -1.633 5.518 0.000) 5.755 4.021 ( -0.102 -2.961 0.000) 2.963 4.021 ( -0.102 2.961 0.000) 2.963 4.090 ( -1.811 -1.472 0.000) 2.334 4.090 ( -1.811 1.472 0.000) 2.334 4.321 ( 1.352 -2.835 0.000) 3.141 4.321 ( 1.352 2.835 0.000) 3.141 4.451 ( -4.287 -5.500 0.000) 6.973 4.451 ( -4.287 5.500 0.000) 6.974 5.362 ( 5.157 -1.847 0.000) 5.477 5.362 ( 5.157 1.847 0.000) 5.477 5.373 ( 4.441 -2.369 0.000) 5.034 5.373 ( 4.441 2.369 0.000) 5.034 6.128 ( -1.257 -2.302 0.000) 2.623 6.128 ( -1.257 2.302 0.000) 2.623 6.130 ( -1.223 -2.446 0.000) 2.734 6.130 ( -1.223 2.446 0.000) 2.735 6.387 ( -0.350 -0.628 0.000) 0.719 6.387 ( -0.350 0.628 0.000) 0.719 6.399 ( -0.873 -0.520 0.000) 1.016 6.399 ( -0.873 0.520 0.000) 1.016 7.021 ( 0.168 -1.867 0.000) 1.875 7.021 ( 0.168 1.867 0.000) 1.875 7.029 ( -0.234 -2.504 0.000) 2.515 7.029 ( -0.234 2.504 0.000) 2.515 ======================= Grid point 48 (28/56) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -2.008 -0.941 0.000) 2.217 1.583 ( -2.008 0.941 0.000) 2.217 1.583 ( 2.008 -0.941 0.000) 2.217 1.583 ( 2.008 0.941 0.000) 2.217 1.654 ( -0.148 -4.466 0.000) 4.469 1.654 ( 0.148 -4.466 0.000) 4.469 1.654 ( -0.148 4.466 0.000) 4.469 1.654 ( 0.148 4.466 0.000) 4.469 1.826 ( -0.739 -1.137 0.000) 1.357 1.826 ( 0.739 -1.137 0.000) 1.357 1.826 ( -0.739 1.137 0.000) 1.357 1.826 ( 0.739 1.137 0.000) 1.357 2.019 ( -1.313 -1.940 0.000) 2.343 2.019 ( 1.313 -1.940 0.000) 2.343 2.019 ( -1.313 1.940 0.000) 2.343 2.019 ( 1.313 1.940 0.000) 2.343 2.374 ( -8.561 -0.771 0.000) 8.595 2.374 ( -8.561 0.771 0.000) 8.595 2.374 ( 8.561 -0.771 0.000) 8.595 2.374 ( 8.561 0.771 0.000) 8.595 2.899 ( -0.491 -2.995 0.000) 3.035 2.899 ( 0.491 -2.995 0.000) 3.035 2.899 ( -0.491 2.995 0.000) 3.035 2.899 ( 0.491 2.995 0.000) 3.035 3.123 ( -0.551 -3.425 0.000) 3.469 3.123 ( 0.551 -3.425 0.000) 3.469 3.123 ( -0.551 3.425 0.000) 3.469 3.123 ( 0.551 3.425 0.000) 3.469 3.696 ( -1.957 -0.695 0.000) 2.076 3.696 ( -1.957 0.695 0.000) 2.077 3.696 ( 1.957 -0.695 0.000) 2.076 3.696 ( 1.957 0.695 0.000) 2.076 3.846 ( -1.623 -6.543 0.000) 6.741 3.846 ( 1.623 -6.543 0.000) 6.741 3.846 ( -1.623 6.543 0.000) 6.741 3.846 ( 1.623 6.543 0.000) 6.741 4.052 ( -2.366 -1.985 0.000) 3.088 4.052 ( 2.366 -1.985 0.000) 3.088 4.052 ( -2.366 1.985 0.000) 3.088 4.052 ( 2.366 1.985 0.000) 3.088 4.371 ( -3.850 -3.917 0.000) 5.492 4.371 ( 3.850 -3.917 0.000) 5.492 4.371 ( -3.850 3.917 0.000) 5.492 4.371 ( 3.850 3.917 0.000) 5.492 5.416 ( -0.233 -0.958 0.000) 0.986 5.416 ( 0.233 -0.958 0.000) 0.986 5.416 ( -0.233 0.958 0.000) 0.986 5.416 ( 0.233 0.958 0.000) 0.986 6.115 ( -0.107 -2.074 0.000) 2.077 6.115 ( 0.107 -2.074 0.000) 2.077 6.115 ( -0.107 2.074 0.000) 2.077 6.115 ( 0.107 2.074 0.000) 2.077 6.387 ( -0.370 -0.169 0.000) 0.407 6.387 ( -0.370 0.169 0.000) 0.407 6.387 ( 0.370 -0.169 0.000) 0.407 6.387 ( 0.370 0.169 0.000) 0.407 7.025 ( -0.225 -2.307 0.000) 2.318 7.025 ( 0.225 -2.307 0.000) 2.318 7.025 ( -0.225 2.307 0.000) 2.318 7.025 ( 0.225 2.307 0.000) 2.318 ======================= Grid point 91 (29/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 0.000 0.000 15.446) 15.446 0.376 ( 0.000 0.000 16.269) 16.269 0.634 ( 0.000 0.000 25.955) 25.955 0.681 ( 0.000 0.000 -12.425) 12.425 0.707 ( 0.000 0.000 -12.842) 12.842 1.170 ( 0.000 0.000 -19.363) 19.363 1.254 ( 0.000 0.000 6.096) 6.096 1.331 ( 0.000 0.000 5.842) 5.842 1.377 ( 0.000 0.000 8.880) 8.880 1.399 ( 0.000 0.000 -6.567) 6.567 1.440 ( 0.000 0.000 -3.622) 3.622 1.576 ( 0.000 0.000 -8.080) 8.080 1.592 ( 0.000 0.000 1.103) 1.103 1.614 ( 0.000 0.000 -0.786) 0.786 1.876 ( 0.000 0.000 2.905) 2.905 1.948 ( 0.000 0.000 0.298) 0.298 1.956 ( 0.000 0.000 -0.333) 0.333 1.963 ( 0.000 0.000 -3.975) 3.975 2.280 ( 0.000 0.000 7.647) 7.647 2.295 ( 0.000 0.000 7.308) 7.308 2.356 ( 0.000 0.000 -1.368) 1.368 2.500 ( 0.000 0.000 -8.047) 8.047 2.762 ( 0.000 0.000 4.454) 4.454 2.853 ( 0.000 0.000 -3.375) 3.375 3.032 ( 0.000 0.000 0.687) 0.687 3.055 ( 0.000 0.000 -1.135) 1.135 3.090 ( 0.000 0.000 0.990) 0.990 3.117 ( 0.000 0.000 -1.306) 1.306 3.253 ( 0.000 0.000 2.449) 2.449 3.322 ( 0.000 0.000 -3.622) 3.622 3.479 ( 0.000 0.000 3.878) 3.878 3.500 ( 0.000 0.000 3.562) 3.562 3.564 ( 0.000 0.000 -2.086) 2.086 3.576 ( 0.000 0.000 -4.021) 4.021 3.651 ( 0.000 0.000 0.026) 0.026 3.651 ( 0.000 0.000 -0.017) 0.017 3.986 ( 0.000 0.000 0.343) 0.343 4.001 ( 0.000 0.000 -1.182) 1.182 4.189 ( 0.000 0.000 2.580) 2.580 4.246 ( 0.000 0.000 -2.423) 2.423 4.624 ( 0.000 0.000 0.142) 0.142 4.628 ( 0.000 0.000 -0.146) 0.146 4.784 ( 0.000 0.000 4.799) 4.799 4.808 ( 0.000 0.000 5.689) 5.689 4.909 ( 0.000 0.000 -5.006) 5.006 4.944 ( 0.000 0.000 -4.978) 4.978 5.255 ( 0.000 0.000 4.570) 4.570 5.256 ( 0.000 0.000 0.237) 0.237 5.262 ( 0.000 0.000 -0.233) 0.233 5.359 ( 0.000 0.000 -4.126) 4.126 5.641 ( 0.000 0.000 3.059) 3.059 5.717 ( 0.000 0.000 -3.183) 3.183 6.366 ( 0.000 0.000 0.289) 0.289 6.371 ( 0.000 0.000 -0.201) 0.201 6.643 ( 0.000 0.000 0.518) 0.518 6.654 ( 0.000 0.000 -0.348) 0.348 7.274 ( 0.000 0.000 1.950) 1.950 7.313 ( 0.000 0.000 -1.209) 1.209 7.555 ( 0.000 0.000 0.120) 0.120 7.565 ( 0.000 0.000 -0.633) 0.633 ======================= Grid point 92 (30/56) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 5.215 0.000 11.374) 12.513 0.523 ( 13.234 0.000 11.042) 17.236 0.673 ( 0.350 0.000 -13.618) 13.623 0.779 ( 7.144 0.000 -10.647) 12.822 0.818 ( 14.648 0.000 19.958) 24.757 1.140 ( -6.055 0.000 2.211) 6.446 1.184 ( -4.233 0.000 -0.795) 4.307 1.339 ( -5.613 0.000 -8.298) 10.018 1.356 ( 2.268 0.000 4.375) 4.928 1.434 ( -1.125 0.000 -2.476) 2.720 1.456 ( 8.587 0.000 -2.393) 8.914 1.558 ( -3.084 0.000 -8.599) 9.135 1.558 ( -3.344 0.000 2.130) 3.964 1.610 ( -0.131 0.000 -2.105) 2.109 1.902 ( -4.581 0.000 0.730) 4.639 1.919 ( -3.692 0.000 -0.631) 3.746 1.931 ( 5.259 0.000 1.034) 5.360 1.983 ( 2.624 0.000 -2.163) 3.401 2.220 ( -5.788 0.000 11.625) 12.986 2.340 ( 3.547 0.000 4.407) 5.657 2.397 ( 4.558 0.000 -1.395) 4.767 2.461 ( -4.374 0.000 -8.228) 9.319 2.731 ( -3.256 0.000 5.783) 6.637 2.841 ( -1.664 0.000 -3.886) 4.227 3.040 ( 0.877 0.000 0.779) 1.173 3.061 ( 0.710 0.000 -0.917) 1.160 3.110 ( 2.055 0.000 1.062) 2.313 3.141 ( 2.254 0.000 -1.578) 2.752 3.258 ( 0.549 0.000 2.593) 2.651 3.327 ( 0.382 0.000 -3.473) 3.493 3.404 ( -7.475 0.000 3.649) 8.318 3.421 ( -5.044 0.000 1.111) 5.165 3.490 ( -0.912 0.000 3.291) 3.415 3.548 ( -1.767 0.000 -1.742) 2.481 3.609 ( -3.920 0.000 0.153) 3.923 3.614 ( -3.382 0.000 -0.309) 3.396 4.073 ( 6.145 0.000 3.073) 6.870 4.188 ( 2.997 0.000 -0.030) 2.997 4.229 ( 3.634 0.000 -4.994) 6.176 4.301 ( 6.524 0.000 -8.797) 10.952 4.682 ( 5.722 0.000 0.164) 5.724 4.686 ( 5.762 0.000 -0.166) 5.765 4.800 ( 1.812 0.000 6.126) 6.388 4.849 ( 3.012 0.000 2.606) 3.983 4.954 ( 2.345 0.000 -1.938) 3.042 5.001 ( 6.344 0.000 -6.359) 8.982 5.223 ( -2.786 0.000 7.531) 8.030 5.230 ( -2.681 0.000 0.233) 2.691 5.236 ( -2.694 0.000 -0.229) 2.704 5.432 ( 4.448 0.000 -12.683) 13.441 5.666 ( 4.008 0.000 1.608) 4.318 5.761 ( 4.014 0.000 -4.970) 6.389 6.355 ( -1.020 0.000 0.320) 1.069 6.361 ( -1.063 0.000 -0.142) 1.072 6.621 ( -3.045 0.000 2.314) 3.825 6.630 ( -1.391 0.000 0.429) 1.455 7.224 ( -6.048 0.000 3.841) 7.164 7.235 ( -5.198 0.000 2.561) 5.795 7.483 ( -3.429 0.000 2.782) 4.416 7.527 ( -2.522 0.000 -1.122) 2.760 ======================= Grid point 93 (31/56) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 10.602 0.000 4.183) 11.397 0.721 ( 5.216 0.000 -10.308) 11.553 0.794 ( 14.537 0.000 5.793) 15.649 0.938 ( 8.591 0.000 -6.026) 10.494 0.959 ( -10.606 0.000 6.739) 12.566 1.001 ( -2.477 0.000 5.667) 6.185 1.140 ( 2.141 0.000 -0.040) 2.142 1.244 ( -3.858 0.000 -8.587) 9.414 1.361 ( -3.941 0.000 -0.122) 3.943 1.376 ( -5.023 0.000 -1.048) 5.131 1.522 ( 2.054 0.000 5.034) 5.437 1.527 ( 4.185 0.000 3.473) 5.438 1.625 ( 1.584 0.000 -3.996) 4.298 1.674 ( 11.915 0.000 -8.043) 14.375 1.797 ( -5.912 0.000 2.029) 6.251 1.834 ( -4.998 0.000 -1.185) 5.137 1.962 ( -5.564 0.000 5.653) 7.932 2.030 ( 1.124 0.000 -0.479) 1.222 2.167 ( 3.016 0.000 4.476) 5.397 2.335 ( -6.230 0.000 -7.190) 9.513 2.419 ( 3.240 0.000 4.371) 5.441 2.496 ( 4.980 0.000 -2.532) 5.587 2.647 ( -4.894 0.000 6.443) 8.091 2.776 ( -5.394 0.000 -4.554) 7.059 3.065 ( 1.720 0.000 0.766) 1.883 3.082 ( 1.305 0.000 -0.624) 1.447 3.157 ( 2.621 0.000 0.822) 2.747 3.184 ( 1.812 0.000 -1.557) 2.389 3.276 ( 1.389 0.000 2.367) 2.744 3.311 ( -3.181 0.000 1.513) 3.523 3.329 ( -0.409 0.000 -2.294) 2.330 3.333 ( -3.985 0.000 -0.419) 4.007 3.473 ( -0.618 0.000 1.836) 1.937 3.502 ( -2.678 0.000 -0.652) 2.756 3.534 ( -3.277 0.000 0.466) 3.310 3.552 ( -2.874 0.000 -0.988) 3.039 4.169 ( 3.726 0.000 3.914) 5.403 4.218 ( 0.786 0.000 3.662) 3.746 4.277 ( 2.568 0.000 -4.423) 5.115 4.357 ( -0.161 0.000 -8.494) 8.495 4.809 ( 6.987 0.000 0.176) 6.990 4.813 ( 6.942 0.000 -0.173) 6.944 4.843 ( 2.542 0.000 5.755) 6.292 4.893 ( 1.234 0.000 0.567) 1.358 4.990 ( 1.892 0.000 2.617) 3.230 5.083 ( -0.185 0.000 -3.116) 3.122 5.162 ( -4.318 0.000 0.203) 4.322 5.167 ( -4.406 0.000 -0.201) 4.411 5.214 ( 4.329 0.000 8.127) 9.208 5.432 ( -3.582 0.000 -6.506) 7.427 5.783 ( 6.305 0.000 -7.527) 9.819 5.836 ( 3.197 0.000 -7.768) 8.400 6.333 ( -1.089 0.000 0.433) 1.172 6.337 ( -1.236 0.000 0.145) 1.244 6.569 ( -1.866 0.000 4.187) 4.584 6.595 ( -2.211 0.000 0.747) 2.334 7.132 ( -2.519 0.000 4.951) 5.555 7.158 ( -3.303 0.000 1.849) 3.785 7.455 ( -0.452 0.000 0.233) 0.508 7.482 ( -1.966 0.000 -1.699) 2.599 ======================= Grid point 94 (32/56) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -11.652 0.000 3.720) 12.232 0.744 ( 11.652 0.000 3.720) 12.232 0.860 ( -8.957 0.000 -4.259) 9.918 0.860 ( 8.957 0.000 -4.259) 9.918 1.005 ( -5.062 0.000 0.877) 5.137 1.005 ( 5.062 0.000 0.877) 5.137 1.188 ( -2.356 0.000 -4.797) 5.344 1.188 ( 2.356 0.000 -4.797) 5.344 1.292 ( -1.287 0.000 -1.356) 1.870 1.292 ( 1.287 0.000 -1.356) 1.870 1.606 ( -4.765 0.000 0.821) 4.835 1.606 ( 4.765 0.000 0.821) 4.835 1.703 ( -10.837 0.000 9.436) 14.369 1.703 ( 10.837 0.000 9.436) 14.369 1.753 ( -2.573 0.000 -0.263) 2.586 1.753 ( 2.573 0.000 -0.263) 2.586 1.957 ( -8.122 0.000 -5.136) 9.610 1.957 ( 8.122 0.000 -5.136) 9.610 2.245 ( -3.800 0.000 -1.410) 4.053 2.245 ( 3.800 0.000 -1.410) 4.053 2.494 ( -4.441 0.000 3.595) 5.714 2.494 ( 4.441 0.000 3.595) 5.714 2.659 ( -6.064 0.000 -2.017) 6.391 2.659 ( 6.064 0.000 -2.017) 6.391 3.092 ( -0.633 0.000 0.163) 0.654 3.092 ( 0.633 0.000 0.163) 0.654 3.193 ( -0.915 0.000 -0.190) 0.934 3.193 ( 0.915 0.000 -0.190) 0.934 3.285 ( -0.685 0.000 -0.032) 0.685 3.285 ( 0.685 0.000 -0.032) 0.685 3.307 ( -1.732 0.000 0.316) 1.761 3.307 ( 1.732 0.000 0.316) 1.761 3.471 ( -0.471 0.000 0.107) 0.483 3.471 ( 0.471 0.000 0.107) 0.483 3.512 ( -1.044 0.000 -0.231) 1.069 3.512 ( 1.044 0.000 -0.231) 1.069 4.214 ( -1.266 0.000 3.738) 3.946 4.214 ( 1.266 0.000 3.738) 3.946 4.327 ( -2.507 0.000 -5.811) 6.328 4.327 ( 2.507 0.000 -5.811) 6.328 4.886 ( -1.755 0.000 3.214) 3.662 4.886 ( 1.755 0.000 3.214) 3.662 4.895 ( -0.212 0.000 0.008) 0.212 4.895 ( 0.212 0.000 0.008) 0.212 5.038 ( -3.077 0.000 2.711) 4.101 5.038 ( 3.077 0.000 2.711) 4.101 5.107 ( -0.228 0.000 -0.004) 0.228 5.107 ( 0.228 0.000 -0.004) 0.228 5.333 ( -6.569 0.000 0.242) 6.573 5.333 ( 6.569 0.000 0.242) 6.573 5.857 ( -1.336 0.000 -9.037) 9.136 5.857 ( 1.336 0.000 -9.037) 9.136 6.323 ( -0.126 0.000 0.454) 0.471 6.323 ( 0.126 0.000 0.454) 0.471 6.561 ( -0.968 0.000 2.451) 2.635 6.561 ( 0.968 0.000 2.451) 2.635 7.119 ( -0.796 0.000 2.863) 2.972 7.119 ( 0.796 0.000 2.863) 2.972 7.457 ( -0.718 0.000 -1.086) 1.302 7.457 ( 0.718 0.000 -1.086) 1.302 ======================= Grid point 98 (33/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.000 9.870 11.509) 15.161 0.519 ( 0.000 13.773 9.813) 16.912 0.776 ( 0.000 8.712 -10.984) 14.020 0.786 ( 0.000 5.764 -14.001) 15.141 0.932 ( 0.000 22.386 17.199) 28.230 1.242 ( 0.000 7.510 -4.591) 8.802 1.272 ( 0.000 2.439 4.624) 5.228 1.389 ( 0.000 2.029 8.266) 8.511 1.390 ( 0.000 0.161 -5.707) 5.709 1.468 ( 0.000 11.568 -1.640) 11.684 1.529 ( 0.000 7.306 -3.499) 8.101 1.583 ( 0.000 1.385 -8.147) 8.264 1.714 ( 0.000 9.731 0.508) 9.744 1.715 ( 0.000 5.518 0.318) 5.527 1.891 ( 0.000 4.138 0.181) 4.142 1.914 ( 0.000 -0.006 -0.912) 0.912 1.973 ( 0.000 2.244 1.496) 2.697 2.006 ( 0.000 3.175 -1.532) 3.526 2.256 ( 0.000 -3.385 7.759) 8.465 2.312 ( 0.000 3.536 4.886) 6.031 2.365 ( 0.000 1.625 -1.224) 2.035 2.437 ( 0.000 -5.163 -5.704) 7.693 2.683 ( 0.000 -4.992 4.097) 6.458 2.780 ( 0.000 -5.912 -3.840) 7.049 3.010 ( 0.000 -1.277 0.824) 1.519 3.033 ( 0.000 -0.906 -0.982) 1.336 3.173 ( 0.000 -1.587 1.953) 2.516 3.209 ( 0.000 4.758 -0.819) 4.828 3.261 ( 0.000 -1.666 0.220) 1.681 3.288 ( 0.000 4.600 -1.897) 4.976 3.509 ( 0.000 7.450 2.249) 7.783 3.560 ( 0.000 3.936 4.586) 6.044 3.561 ( 0.000 5.914 -1.930) 6.221 3.681 ( 0.000 6.566 -5.443) 8.528 3.812 ( 0.000 9.012 1.418) 9.123 3.844 ( 0.000 6.751 -0.552) 6.774 3.975 ( 0.000 -0.653 0.146) 0.669 3.981 ( 0.000 -1.316 -0.521) 1.415 4.194 ( 0.000 1.590 2.142) 2.668 4.254 ( 0.000 1.009 -2.735) 2.915 4.480 ( 0.000 -7.517 -1.061) 7.592 4.538 ( 0.000 -1.634 -8.539) 8.694 4.762 ( 0.000 -2.517 4.927) 5.532 4.865 ( 0.000 -4.588 -3.655) 5.866 5.114 ( 0.000 3.385 0.937) 3.513 5.126 ( 0.000 9.379 -0.175) 9.380 5.185 ( 0.000 -4.020 5.056) 6.459 5.349 ( 0.000 8.486 -8.012) 11.670 5.396 ( 0.000 9.775 0.979) 9.824 5.453 ( 0.000 6.183 -6.149) 8.720 5.700 ( 0.000 10.661 -2.406) 10.929 5.748 ( 0.000 4.449 -3.220) 5.493 6.352 ( 0.000 -1.203 0.262) 1.231 6.358 ( 0.000 -1.256 -0.182) 1.269 6.612 ( 0.000 -3.600 1.223) 3.802 6.613 ( 0.000 -2.745 0.455) 2.782 7.222 ( 0.000 -5.346 2.873) 6.069 7.264 ( 0.000 -4.269 -1.214) 4.438 7.387 ( 0.000 -8.938 10.018) 13.426 7.502 ( 0.000 -4.316 -2.214) 4.851 ======================= Grid point 99 (34/56) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 1.753 11.681 9.697) 15.282 0.562 ( 8.884 6.582 10.099) 14.975 0.763 ( -0.409 8.137 -10.547) 13.327 0.849 ( 6.413 5.100 -12.582) 15.014 1.061 ( 9.513 17.869 11.714) 23.388 1.179 ( -8.099 3.176 6.086) 10.618 1.223 ( -2.155 6.004 -0.111) 6.380 1.335 ( -5.419 0.775 -6.794) 8.725 1.418 ( 2.957 3.813 6.552) 8.137 1.523 ( 1.179 7.673 -1.493) 7.905 1.553 ( 1.071 6.191 -4.402) 7.672 1.579 ( 3.905 6.308 -8.707) 11.439 1.672 ( -4.447 8.760 1.097) 9.885 1.700 ( -0.541 6.247 -1.073) 6.362 1.895 ( -2.467 1.079 2.517) 3.686 1.933 ( 0.826 2.087 -1.186) 2.538 1.979 ( 3.296 3.946 0.117) 5.143 2.003 ( 0.914 2.767 -1.134) 3.127 2.222 ( -4.121 0.039 8.607) 9.543 2.343 ( 3.467 1.739 4.366) 5.840 2.403 ( 3.679 0.754 -1.188) 3.939 2.411 ( -3.046 -3.764 -6.889) 8.420 2.668 ( -1.747 -4.408 4.423) 6.485 2.767 ( -1.501 -5.805 -3.858) 7.130 3.025 ( 1.528 -0.720 0.818) 1.877 3.046 ( 1.302 -0.488 -0.838) 1.623 3.171 ( -0.223 -2.674 1.659) 3.155 3.207 ( -0.187 0.818 -1.245) 1.501 3.263 ( 0.432 2.016 1.135) 2.353 3.305 ( 1.527 6.520 -2.448) 7.130 3.493 ( -1.698 8.275 1.330) 8.552 3.517 ( -3.258 8.353 -0.431) 8.976 3.549 ( -1.521 5.174 3.391) 6.371 3.620 ( -2.874 4.765 -2.488) 6.095 3.764 ( -4.072 10.739 1.556) 11.590 3.787 ( -4.692 11.120 -0.304) 12.073 4.043 ( 5.871 -2.695 2.549) 6.945 4.142 ( 9.948 -7.975 -4.314) 13.460 4.203 ( 1.195 1.680 1.485) 2.541 4.266 ( 1.283 -0.034 -2.816) 3.095 4.488 ( 1.381 -8.392 0.180) 8.507 4.558 ( 1.659 -3.657 -5.534) 6.838 4.755 ( -0.439 -4.293 5.032) 6.629 4.865 ( -0.100 -6.966 -4.152) 8.111 5.089 ( -1.983 -0.410 2.108) 2.923 5.131 ( 0.168 5.723 -1.557) 5.933 5.213 ( 2.910 5.754 5.689) 8.599 5.359 ( -3.266 8.082 1.386) 8.827 5.372 ( 1.130 9.163 -4.330) 10.198 5.456 ( 0.110 1.061 -7.649) 7.723 5.757 ( 5.146 9.838 -4.971) 12.165 5.782 ( 3.299 4.736 -3.348) 6.672 6.344 ( -0.832 -1.011 0.283) 1.339 6.349 ( -0.886 -1.060 -0.124) 1.387 6.578 ( -2.989 -3.707 3.427) 5.867 6.600 ( -1.486 -2.734 0.244) 3.121 7.172 ( -4.995 -4.741 5.405) 8.754 7.196 ( -3.936 -2.875 1.375) 5.065 7.406 ( 0.919 -5.336 3.692) 6.554 7.483 ( -1.756 -3.691 -2.358) 4.719 ======================= Grid point 100 (35/56) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 8.438 7.510 4.329) 12.097 0.749 ( 8.425 2.742 -0.473) 8.872 0.813 ( 7.713 4.383 1.090) 8.938 0.973 ( -1.608 3.400 -2.035) 4.276 1.015 ( -2.703 3.607 -0.417) 4.527 1.106 ( -2.718 7.882 0.830) 8.379 1.210 ( -4.636 1.596 -5.905) 7.675 1.223 ( -2.493 6.466 -2.505) 7.369 1.457 ( -1.380 5.031 1.476) 5.421 1.490 ( -4.278 6.372 -1.148) 7.760 1.573 ( 0.607 6.802 6.450) 9.393 1.611 ( 6.912 8.687 4.531) 11.991 1.688 ( -0.121 4.859 -3.009) 5.717 1.765 ( 8.213 8.181 -5.884) 13.000 1.835 ( -0.675 4.917 1.575) 5.207 1.893 ( -3.385 5.814 -1.973) 7.011 2.027 ( -3.520 5.203 2.503) 6.763 2.057 ( 2.314 2.177 -0.009) 3.177 2.163 ( 1.817 0.654 4.537) 4.931 2.321 ( -5.648 -0.863 -7.154) 9.156 2.417 ( 3.773 0.526 4.138) 5.624 2.482 ( 4.171 -0.742 -1.651) 4.546 2.614 ( -3.563 -2.278 4.741) 6.353 2.715 ( -4.242 -4.695 -3.847) 7.405 3.062 ( 2.233 0.129 0.676) 2.336 3.077 ( 1.834 0.076 -0.525) 1.909 3.165 ( -0.414 -4.264 1.057) 4.412 3.194 ( -1.337 -4.590 -1.459) 4.999 3.289 ( 2.340 8.316 1.833) 8.831 3.335 ( 1.330 9.631 -2.395) 10.013 3.457 ( -1.595 8.298 1.467) 8.576 3.469 ( -1.653 8.959 -0.072) 9.110 3.538 ( 0.486 4.758 1.849) 5.127 3.583 ( -1.433 4.520 -1.663) 5.025 3.676 ( -4.686 11.974 0.570) 12.871 3.688 ( -5.323 11.784 -0.341) 12.935 4.148 ( 4.419 -2.168 3.963) 6.320 4.206 ( 0.368 -1.430 3.064) 3.401 4.274 ( 2.857 -0.355 -5.577) 6.276 4.303 ( 2.093 -4.522 -5.739) 7.600 4.548 ( 4.935 -11.366 2.575) 12.656 4.595 ( 2.383 -8.727 -0.648) 9.069 4.749 ( -0.269 -8.804 4.673) 9.971 4.837 ( -3.435 -11.859 -2.458) 12.589 5.071 ( 0.828 0.204 2.783) 2.911 5.145 ( 1.128 6.771 -3.304) 7.618 5.256 ( -0.024 4.375 5.657) 7.151 5.288 ( -2.585 9.871 3.438) 10.767 5.391 ( 1.061 9.778 -3.189) 10.339 5.448 ( -1.052 0.322 -6.913) 7.000 5.846 ( 3.610 3.487 -4.621) 6.823 5.852 ( 3.563 6.888 -5.523) 9.521 6.326 ( -0.949 -0.650 0.360) 1.205 6.329 ( -1.104 -0.726 0.192) 1.336 6.530 ( -1.580 -3.431 4.311) 5.732 6.563 ( -2.293 -2.886 0.424) 3.710 7.105 ( -1.807 -2.336 4.241) 5.168 7.130 ( -2.831 -2.324 1.381) 3.914 7.417 ( 0.387 -3.323 0.469) 3.378 7.450 ( -1.620 -2.938 -1.935) 3.873 ======================= Grid point 101 (36/56) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -10.041 4.713 2.699) 11.416 0.790 ( 10.041 4.713 2.699) 11.416 0.886 ( -5.839 3.408 -1.827) 7.003 0.886 ( 5.839 3.408 -1.827) 7.003 1.056 ( -8.918 0.417 1.653) 9.080 1.056 ( 8.918 0.417 1.653) 9.080 1.178 ( -4.891 6.288 -6.403) 10.220 1.178 ( 4.891 6.288 -6.403) 10.220 1.417 ( -0.972 6.090 -0.932) 6.237 1.417 ( 0.972 6.090 -0.932) 6.237 1.634 ( -4.675 3.071 3.605) 6.655 1.634 ( 4.675 3.071 3.605) 6.655 1.790 ( -4.817 9.107 2.554) 10.614 1.790 ( 4.817 9.107 2.554) 10.614 1.855 ( -4.627 8.321 2.567) 9.861 1.855 ( 4.627 8.321 2.567) 9.861 2.011 ( -6.871 4.631 -4.253) 9.314 2.011 ( 6.871 4.631 -4.253) 9.314 2.235 ( -3.741 -0.374 -1.524) 4.057 2.235 ( 3.741 -0.374 -1.524) 4.057 2.488 ( -3.637 -0.290 2.851) 4.630 2.488 ( 3.637 -0.290 2.851) 4.630 2.621 ( -4.871 -2.552 -1.549) 5.713 2.621 ( 4.871 -2.552 -1.549) 5.713 3.094 ( -0.636 0.623 0.155) 0.904 3.094 ( 0.636 0.623 0.155) 0.904 3.167 ( -1.058 -5.209 -0.249) 5.321 3.167 ( 1.058 -5.209 -0.249) 5.321 3.333 ( -1.758 10.464 0.072) 10.611 3.333 ( 1.758 10.464 0.072) 10.611 3.448 ( -0.616 7.786 0.554) 7.830 3.448 ( 0.616 7.786 0.554) 7.830 3.563 ( -1.408 4.401 -0.387) 4.637 3.563 ( 1.408 4.401 -0.387) 4.637 3.623 ( -0.219 12.413 0.013) 12.415 3.623 ( 0.219 12.413 0.013) 12.415 4.199 ( -1.258 -1.357 3.534) 3.989 4.199 ( 1.258 -1.357 3.534) 3.989 4.310 ( -1.118 -1.667 -5.786) 6.124 4.310 ( 1.118 -1.667 -5.786) 6.124 4.622 ( -1.083 -11.498 2.153) 11.748 4.622 ( 1.083 -11.498 2.153) 11.748 4.763 ( -2.897 -13.009 1.216) 13.383 4.763 ( 2.897 -13.009 1.216) 13.383 5.120 ( -3.566 2.722 1.776) 4.825 5.120 ( 3.566 2.722 1.776) 4.825 5.259 ( -1.849 8.307 1.992) 8.740 5.259 ( 1.849 8.307 1.992) 8.740 5.420 ( -1.801 5.539 -4.029) 7.082 5.420 ( 1.801 5.539 -4.029) 7.082 5.885 ( -0.285 4.115 -5.071) 6.537 5.885 ( 0.285 4.115 -5.071) 6.537 6.316 ( -0.077 -0.535 0.422) 0.686 6.316 ( 0.077 -0.535 0.422) 0.686 6.527 ( -1.156 -3.065 2.116) 3.900 6.527 ( 1.156 -3.065 2.116) 3.900 7.097 ( -0.753 -1.951 2.345) 3.142 7.097 ( 0.753 -1.951 2.345) 3.142 7.427 ( -0.819 -2.782 -0.996) 3.066 7.427 ( 0.819 -2.782 -0.996) 3.066 ======================= Grid point 105 (37/56) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 15.070 3.898) 15.566 0.839 ( 0.000 15.487 2.843) 15.746 0.935 ( 0.000 9.834 -8.117) 12.751 1.010 ( 0.000 13.100 -7.124) 14.911 1.294 ( 0.000 7.273 4.237) 8.417 1.370 ( 0.000 2.992 -0.211) 2.999 1.433 ( 0.000 8.787 8.533) 12.248 1.471 ( 0.000 7.324 2.903) 7.878 1.505 ( 0.000 15.511 3.285) 15.856 1.617 ( 0.000 2.027 -7.075) 7.360 1.697 ( 0.000 9.022 -1.730) 9.186 1.718 ( 0.000 4.618 2.125) 5.084 1.810 ( 0.000 10.774 -3.716) 11.397 1.829 ( 0.000 1.343 -2.316) 2.677 2.002 ( 0.000 4.077 3.861) 5.615 2.056 ( 0.000 7.990 0.323) 7.996 2.085 ( 0.000 6.779 -0.764) 6.822 2.120 ( 0.000 8.961 -2.704) 9.360 2.186 ( 0.000 0.828 3.056) 3.166 2.302 ( 0.000 -5.476 -5.666) 7.879 2.432 ( 0.000 7.467 2.810) 7.978 2.445 ( 0.000 4.921 1.474) 5.137 2.582 ( 0.000 -4.110 2.299) 4.709 2.649 ( 0.000 -5.960 -3.090) 6.714 3.003 ( 0.000 0.729 1.126) 1.342 3.035 ( 0.000 1.100 -1.470) 1.836 3.088 ( 0.000 -4.196 1.609) 4.494 3.119 ( 0.000 -4.121 -0.984) 4.236 3.442 ( 0.000 9.522 0.004) 9.522 3.451 ( 0.000 8.871 -0.667) 8.896 3.581 ( 0.000 0.290 1.172) 1.208 3.614 ( 0.000 -1.019 -1.458) 1.778 3.726 ( 0.000 8.720 6.319) 10.769 3.816 ( 0.000 4.192 -0.922) 4.292 3.907 ( 0.000 0.324 0.965) 1.018 3.912 ( 0.000 0.884 -0.086) 0.888 3.982 ( 0.000 1.176 0.203) 1.193 3.989 ( 0.000 2.398 -1.192) 2.678 4.291 ( 0.000 0.761 0.701) 1.035 4.291 ( 0.000 7.669 0.869) 7.718 4.392 ( 0.000 0.899 -1.102) 1.423 4.514 ( 0.000 -1.109 -12.127) 12.178 4.772 ( 0.000 3.822 2.885) 4.789 4.827 ( 0.000 1.215 -1.792) 2.165 5.006 ( 0.000 -9.868 2.741) 10.241 5.009 ( 0.000 -8.627 2.956) 9.120 5.207 ( 0.000 -3.217 3.607) 4.833 5.332 ( 0.000 -7.044 -5.690) 9.055 5.613 ( 0.000 10.303 0.749) 10.330 5.630 ( 0.000 10.032 -0.600) 10.050 5.933 ( 0.000 11.556 -1.178) 11.616 5.991 ( 0.000 12.285 -8.948) 15.198 6.320 ( 0.000 -1.729 0.205) 1.741 6.324 ( 0.000 -1.789 -0.134) 1.794 6.532 ( 0.000 -3.547 2.509) 4.344 6.543 ( 0.000 -3.578 0.501) 3.613 7.103 ( 0.000 -4.681 4.638) 6.590 7.164 ( 0.000 -4.758 -1.546) 5.003 7.271 ( 0.000 -4.038 6.842) 7.944 7.401 ( 0.000 -5.213 -3.828) 6.468 ======================= Grid point 106 (38/56) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 2.244 13.616 4.929) 14.654 0.820 ( -0.106 15.563 4.646) 16.242 0.977 ( 4.040 8.337 -9.499) 13.269 0.990 ( -0.925 12.775 -6.743) 14.475 1.260 ( -5.175 5.537 2.761) 8.066 1.326 ( -4.409 4.557 0.614) 6.370 1.372 ( -3.371 6.729 1.655) 7.706 1.469 ( -4.020 9.515 -2.355) 10.594 1.528 ( 3.102 6.191 6.428) 9.449 1.627 ( 0.786 6.417 0.240) 6.469 1.728 ( 3.713 8.847 -0.614) 9.614 1.767 ( -1.062 4.484 0.482) 4.634 1.797 ( 2.897 6.370 1.711) 7.204 1.842 ( 0.160 4.432 -0.205) 4.440 1.953 ( 0.118 9.508 -0.895) 9.550 2.043 ( -0.931 2.401 -5.515) 6.086 2.106 ( 1.445 10.692 2.060) 10.984 2.147 ( 0.710 10.682 -1.951) 10.881 2.213 ( 2.019 -0.484 3.312) 3.909 2.317 ( 1.498 -4.262 -4.869) 6.642 2.441 ( 0.858 7.014 2.595) 7.528 2.456 ( 1.300 4.151 1.161) 4.502 2.587 ( 0.355 -2.477 2.184) 3.321 2.648 ( -0.237 -4.564 -2.775) 5.347 3.024 ( 2.036 0.384 1.007) 2.304 3.048 ( 1.133 -0.129 -0.684) 1.330 3.096 ( 0.934 -2.288 0.851) 2.614 3.120 ( 0.057 -3.315 -0.911) 3.438 3.444 ( 0.682 9.133 0.845) 9.198 3.470 ( 1.777 8.076 -1.319) 8.373 3.584 ( 0.137 0.939 1.538) 1.807 3.616 ( 0.177 0.766 -1.231) 1.461 3.702 ( -1.772 7.465 4.074) 8.687 3.763 ( -3.715 6.813 -0.684) 7.790 3.940 ( 0.752 4.088 0.648) 4.207 3.959 ( -1.051 5.585 -0.285) 5.690 3.979 ( 1.774 -2.011 0.297) 2.698 4.000 ( 5.244 -4.826 -0.380) 7.137 4.275 ( -0.928 3.269 0.722) 3.474 4.307 ( 0.877 4.757 -0.202) 4.841 4.382 ( -0.761 -0.997 0.710) 1.441 4.506 ( -1.134 -2.643 -7.774) 8.289 4.734 ( -3.649 2.824 1.762) 4.939 4.776 ( -5.194 -0.637 -1.324) 5.398 4.980 ( 0.124 -7.800 3.895) 8.719 5.058 ( 3.582 -7.578 -2.768) 8.827 5.241 ( 0.647 -4.079 2.814) 4.998 5.325 ( 0.419 -7.206 -2.279) 7.570 5.603 ( -1.248 11.292 -1.340) 11.440 5.616 ( -0.497 10.933 -1.473) 11.043 5.952 ( 2.065 10.799 -0.066) 10.995 6.017 ( 1.888 11.048 -6.828) 13.124 6.318 ( -0.260 -1.375 0.225) 1.418 6.322 ( -0.268 -1.403 -0.127) 1.434 6.494 ( -3.036 -3.768 4.093) 6.338 6.531 ( -1.598 -3.454 -0.134) 3.808 7.080 ( -1.891 -3.579 4.220) 5.848 7.124 ( -2.955 -3.603 -0.013) 4.660 7.302 ( 2.106 -4.654 3.478) 6.180 7.391 ( -0.960 -4.928 -3.263) 5.988 ======================= Grid point 107 (39/56) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 4.187 10.739 5.242) 12.662 0.881 ( 4.672 10.591 1.997) 11.747 0.987 ( 1.879 11.000 -2.514) 11.439 1.079 ( 3.382 7.123 -6.380) 10.143 1.126 ( -6.580 7.605 1.781) 10.213 1.216 ( -7.514 4.277 -5.008) 9.992 1.314 ( -1.759 7.296 1.533) 7.660 1.387 ( -2.882 6.556 -3.696) 8.059 1.561 ( -2.647 5.098 3.238) 6.594 1.597 ( -3.903 4.863 0.871) 6.296 1.678 ( -2.096 3.359 5.751) 6.982 1.781 ( -2.732 3.586 -0.389) 4.524 1.848 ( 7.251 7.235 3.446) 10.808 1.941 ( 6.526 8.841 -1.166) 11.050 2.008 ( 3.857 7.760 -1.826) 8.856 2.076 ( 2.278 12.068 -4.300) 13.012 2.115 ( 0.381 4.554 1.142) 4.710 2.137 ( -1.299 5.208 -1.383) 5.543 2.227 ( 0.160 4.576 3.287) 5.637 2.329 ( -0.931 1.252 -4.861) 5.105 2.470 ( 2.261 5.317 2.309) 6.222 2.494 ( 2.323 3.021 0.271) 3.821 2.588 ( -0.329 0.592 1.866) 1.985 2.632 ( -1.628 -1.739 -1.805) 2.989 3.061 ( 1.398 -1.811 0.553) 2.353 3.070 ( 1.280 -1.704 0.113) 2.134 3.117 ( 0.830 0.473 -0.206) 0.977 3.121 ( 0.268 0.065 -0.351) 0.447 3.470 ( 1.974 7.461 1.760) 7.916 3.511 ( 2.029 6.012 -1.489) 6.517 3.578 ( -0.421 3.951 2.271) 4.577 3.622 ( 0.228 3.161 -1.555) 3.530 3.681 ( -0.378 5.984 1.100) 6.096 3.704 ( -2.254 8.990 -0.667) 9.292 3.899 ( -2.890 6.592 0.221) 7.201 3.909 ( -3.156 7.666 -0.604) 8.313 4.077 ( 5.863 -3.801 1.339) 7.115 4.109 ( 5.534 -5.984 -0.422) 8.162 4.254 ( -1.322 0.956 0.071) 1.633 4.303 ( -1.909 1.449 -3.573) 4.302 4.389 ( 2.107 -3.635 5.007) 6.536 4.474 ( -1.832 -4.410 -0.710) 4.828 4.657 ( -4.186 0.499 -0.364) 4.231 4.664 ( -5.753 -2.802 -0.495) 6.419 5.011 ( 3.006 -4.672 4.161) 6.941 5.150 ( 5.804 -6.673 -7.021) 11.292 5.183 ( -4.985 -3.579 4.039) 7.347 5.341 ( -1.286 -8.211 -6.871) 10.783 5.581 ( 0.556 13.427 1.765) 13.554 5.628 ( 0.511 11.494 -1.331) 11.582 5.997 ( 2.325 9.184 0.419) 9.483 6.039 ( 0.340 9.049 -3.482) 9.702 6.312 ( -0.324 -0.539 0.270) 0.684 6.315 ( -0.454 -0.452 0.060) 0.643 6.448 ( -1.323 -3.908 3.860) 5.650 6.490 ( -2.521 -3.677 -0.275) 4.467 7.052 ( -0.858 -2.430 2.695) 3.729 7.075 ( -2.081 -2.717 0.592) 3.473 7.332 ( 1.148 -4.524 0.812) 4.738 7.370 ( -1.165 -4.483 -2.068) 5.073 ======================= Grid point 108 (40/56) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -4.592 6.765 1.145) 8.256 0.919 ( 4.592 6.765 1.145) 8.256 1.014 ( -1.749 9.037 1.835) 9.386 1.014 ( 1.749 9.037 1.835) 9.386 1.117 ( -0.825 7.191 -2.271) 7.586 1.117 ( 0.825 7.191 -2.271) 7.586 1.348 ( -3.074 7.711 -4.171) 9.290 1.348 ( 3.074 7.711 -4.171) 9.290 1.509 ( -1.516 3.808 -0.014) 4.099 1.509 ( 1.516 3.808 -0.014) 4.099 1.721 ( -3.671 4.276 5.290) 7.729 1.721 ( 3.671 4.276 5.290) 7.729 1.971 ( -4.224 6.217 -1.357) 7.638 1.971 ( 4.224 6.217 -1.357) 7.638 2.063 ( -1.383 4.315 0.050) 4.532 2.063 ( 1.383 4.315 0.050) 4.532 2.125 ( -1.240 10.445 0.654) 10.539 2.125 ( 1.240 10.445 0.654) 10.539 2.275 ( -4.301 4.831 -2.578) 6.963 2.275 ( 4.301 4.831 -2.578) 6.963 2.510 ( -1.255 3.427 1.018) 3.789 2.510 ( 1.255 3.427 1.018) 3.789 2.595 ( -1.717 1.060 -0.007) 2.018 2.595 ( 1.717 1.060 -0.007) 2.018 3.078 ( -0.483 -3.260 -0.042) 3.296 3.078 ( 0.483 -3.260 -0.042) 3.296 3.125 ( -0.273 2.341 0.030) 2.357 3.125 ( 0.273 2.341 0.030) 2.357 3.509 ( -1.845 5.272 1.593) 5.808 3.509 ( 1.845 5.272 1.593) 5.808 3.602 ( -2.284 5.255 -1.320) 5.880 3.602 ( 2.284 5.255 -1.320) 5.880 3.684 ( -0.513 7.342 0.090) 7.361 3.684 ( 0.513 7.342 0.090) 7.361 3.869 ( -0.394 8.600 -0.149) 8.611 3.869 ( 0.394 8.600 -0.149) 8.611 4.160 ( -1.827 -2.277 1.394) 3.235 4.160 ( 1.827 -2.277 1.394) 3.235 4.252 ( -2.415 -4.391 -2.908) 5.794 4.252 ( 2.415 -4.391 -2.908) 5.794 4.440 ( -2.429 -4.806 3.387) 6.362 4.440 ( 2.429 -4.806 3.387) 6.362 4.605 ( -0.278 -1.108 -0.519) 1.255 4.605 ( 0.278 -1.108 -0.519) 1.255 5.085 ( -4.814 -3.796 5.304) 8.107 5.085 ( 4.814 -3.796 5.304) 8.107 5.265 ( -5.825 -6.339 -9.709) 12.976 5.265 ( 5.825 -6.339 -9.709) 12.976 5.615 ( -1.895 12.159 1.674) 12.419 5.615 ( 1.895 12.159 1.674) 12.419 6.030 ( -1.209 8.153 -0.949) 8.297 6.030 ( 1.209 8.153 -0.949) 8.297 6.309 ( -0.081 0.029 0.250) 0.264 6.309 ( 0.081 0.029 0.250) 0.264 6.450 ( -1.384 -3.890 1.268) 4.319 6.450 ( 1.384 -3.890 1.268) 4.319 7.050 ( -0.620 -2.297 1.410) 2.766 7.050 ( 0.620 -2.297 1.410) 2.766 7.351 ( -0.948 -4.332 -0.784) 4.503 7.351 ( 0.948 -4.332 -0.784) 4.503 ======================= Grid point 112 (41/56) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 15.652 0.547) 15.661 1.115 ( 0.000 12.330 -3.477) 12.811 1.218 ( 0.000 15.232 1.650) 15.321 1.290 ( 0.000 13.230 -3.900) 13.793 1.423 ( 0.000 6.236 0.579) 6.263 1.439 ( 0.000 4.058 0.278) 4.068 1.552 ( 0.000 4.917 4.111) 6.410 1.578 ( 0.000 2.495 3.518) 4.312 1.641 ( 0.000 0.207 -3.195) 3.202 1.709 ( 0.000 2.098 -5.931) 6.291 1.761 ( 0.000 1.864 4.763) 5.115 1.840 ( 0.000 0.817 -2.123) 2.275 1.912 ( 0.000 -1.364 6.872) 7.006 2.023 ( 0.000 14.866 2.454) 15.067 2.076 ( 0.000 -5.555 -0.439) 5.573 2.111 ( 0.000 -0.629 -1.636) 1.753 2.143 ( 0.000 5.511 -0.659) 5.551 2.249 ( 0.000 16.481 -5.920) 17.512 2.365 ( 0.000 3.523 1.378) 3.783 2.399 ( 0.000 7.078 -2.139) 7.394 2.504 ( 0.000 4.244 0.797) 4.318 2.510 ( 0.000 0.181 0.293) 0.345 2.616 ( 0.000 7.146 1.805) 7.370 2.650 ( 0.000 8.272 -0.645) 8.297 3.014 ( 0.000 -0.487 1.771) 1.836 3.053 ( 0.000 1.755 1.712) 2.452 3.058 ( 0.000 0.853 -1.983) 2.159 3.090 ( 0.000 1.203 -1.131) 1.651 3.562 ( 0.000 -1.091 -0.584) 1.238 3.565 ( 0.000 -2.790 -0.658) 2.867 3.604 ( 0.000 5.431 0.343) 5.442 3.615 ( 0.000 6.421 -0.562) 6.445 3.825 ( 0.000 -2.060 2.058) 2.912 3.840 ( 0.000 2.010 2.399) 3.129 3.883 ( 0.000 -2.613 1.854) 3.204 3.926 ( 0.000 1.858 -0.419) 1.905 4.033 ( 0.000 1.498 -1.107) 1.863 4.040 ( 0.000 4.651 -1.273) 4.822 4.277 ( 0.000 -0.089 5.750) 5.751 4.445 ( 0.000 4.001 1.182) 4.172 4.476 ( 0.000 3.103 -1.502) 3.447 4.489 ( 0.000 -1.237 -11.569) 11.635 4.749 ( 0.000 -10.847 2.064) 11.041 4.781 ( 0.000 -7.876 -0.298) 7.881 4.931 ( 0.000 6.760 1.775) 6.989 4.949 ( 0.000 5.562 0.403) 5.577 5.111 ( 0.000 -3.592 2.343) 4.288 5.179 ( 0.000 -6.079 -3.023) 6.789 5.807 ( 0.000 8.366 0.528) 8.382 5.820 ( 0.000 8.145 -0.462) 8.158 6.143 ( 0.000 7.458 -0.599) 7.482 6.175 ( 0.000 5.615 -4.196) 7.009 6.290 ( 0.000 -0.821 0.073) 0.824 6.294 ( 0.000 -0.721 -0.246) 0.762 6.479 ( 0.000 -1.494 1.657) 2.231 6.480 ( 0.000 -2.233 0.949) 2.426 7.034 ( 0.000 -2.223 2.701) 3.498 7.081 ( 0.000 -3.169 -1.481) 3.498 7.190 ( 0.000 -3.806 4.630) 5.993 7.290 ( 0.000 -5.382 -3.446) 6.391 ======================= Grid point 113 (42/56) ======================= q-point: ( 0.17 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.248 14.855 0.795) 14.878 1.118 ( -0.136 12.682 -1.467) 12.767 1.213 ( 0.867 14.070 -0.329) 14.100 1.268 ( -1.586 13.201 -3.323) 13.705 1.391 ( -3.556 6.711 0.370) 7.603 1.412 ( -2.968 4.506 -0.906) 5.471 1.502 ( -3.444 5.527 2.290) 6.903 1.561 ( -4.973 1.877 -2.071) 5.704 1.629 ( 3.204 2.980 5.391) 6.944 1.727 ( -0.295 2.324 0.302) 2.362 1.801 ( -1.149 0.537 3.817) 4.022 1.809 ( 0.410 1.188 -1.594) 2.030 1.860 ( -1.561 0.599 0.822) 1.863 1.990 ( -3.988 -0.782 -6.560) 7.717 2.127 ( 6.484 10.998 4.715) 13.610 2.173 ( 4.261 2.519 2.958) 5.766 2.214 ( 5.769 -2.331 -1.981) 6.530 2.274 ( 1.501 13.010 -5.236) 14.104 2.298 ( -3.891 3.796 1.540) 5.650 2.340 ( -5.013 3.787 -2.249) 6.673 2.563 ( 4.648 6.296 0.951) 7.883 2.574 ( 4.647 5.360 -0.169) 7.096 2.626 ( 1.128 6.409 2.017) 6.813 2.669 ( 1.539 7.806 -1.123) 8.035 3.011 ( -0.027 -0.881 1.455) 1.701 3.030 ( -0.611 0.132 0.081) 0.630 3.106 ( 2.981 1.920 -0.268) 3.556 3.117 ( 2.500 1.724 -0.835) 3.149 3.559 ( -0.201 -0.292 -0.172) 0.394 3.567 ( 0.008 -0.551 -0.595) 0.811 3.617 ( 1.423 3.516 0.510) 3.827 3.632 ( 1.525 4.715 -0.535) 4.984 3.809 ( -1.457 1.279 2.527) 3.185 3.833 ( -0.425 1.841 1.284) 2.285 3.904 ( 1.806 -3.469 1.171) 4.083 3.944 ( 1.470 -0.236 -1.294) 1.973 4.029 ( -0.239 1.644 -0.771) 1.832 4.036 ( -0.147 4.119 -1.034) 4.249 4.286 ( 0.671 -0.019 5.694) 5.734 4.390 ( -5.433 -0.960 -0.198) 5.521 4.415 ( -4.906 -0.570 -0.211) 4.943 4.486 ( -0.660 3.388 -8.090) 8.796 4.752 ( -1.717 -8.782 1.323) 9.045 4.764 ( -3.620 -6.065 0.423) 7.076 4.873 ( -2.086 5.311 2.713) 6.318 4.951 ( 3.136 1.580 -3.545) 4.990 5.169 ( 2.173 -0.930 0.958) 2.550 5.201 ( 2.332 -2.781 -0.991) 3.762 5.810 ( 0.300 8.532 -0.305) 8.543 5.818 ( 0.117 8.340 -0.710) 8.371 6.145 ( 0.434 6.766 0.200) 6.783 6.183 ( 0.372 4.699 -3.228) 5.713 6.296 ( 0.631 -0.476 0.082) 0.794 6.300 ( 0.628 -0.124 -0.275) 0.697 6.438 ( -3.038 -1.505 3.112) 4.602 6.473 ( -1.631 -1.925 -0.245) 2.535 7.024 ( -0.825 -1.897 2.269) 3.070 7.058 ( -1.882 -2.613 -0.522) 3.262 7.210 ( 1.584 -4.246 2.882) 5.370 7.285 ( -0.568 -5.228 -2.912) 6.011 ======================= Grid point 114 (43/56) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -0.562 12.772 2.597) 13.046 1.118 ( -0.487 10.807 -1.844) 10.974 1.224 ( -0.434 11.358 1.541) 11.471 1.288 ( 1.740 11.825 -3.432) 12.435 1.308 ( -2.992 9.589 -0.142) 10.046 1.338 ( -3.587 7.511 -2.351) 8.649 1.449 ( -1.110 5.774 1.615) 6.097 1.504 ( -0.952 5.178 -2.316) 5.751 1.659 ( -4.287 4.345 1.870) 6.385 1.684 ( -4.462 3.448 0.188) 5.643 1.722 ( 1.164 0.885 6.463) 6.626 1.820 ( -2.315 0.483 1.937) 3.057 1.914 ( 6.619 0.930 -2.984) 7.320 1.968 ( 1.776 -2.236 -4.776) 5.564 2.148 ( -5.619 -1.484 1.967) 6.135 2.192 ( -5.683 1.204 -1.467) 5.991 2.268 ( 4.374 10.641 2.745) 11.828 2.297 ( 3.652 2.144 0.824) 4.314 2.319 ( 3.812 -0.333 -1.389) 4.070 2.345 ( 3.285 10.234 -3.178) 11.208 2.630 ( 2.207 8.864 1.496) 9.256 2.642 ( 2.502 7.677 -0.187) 8.077 2.664 ( 2.470 7.482 0.933) 7.934 2.693 ( 0.793 7.434 -1.011) 7.544 3.017 ( 0.571 -1.317 1.043) 1.774 3.028 ( 0.133 -1.222 0.153) 1.239 3.157 ( 2.311 2.622 0.016) 3.495 3.165 ( 2.145 2.257 -0.665) 3.184 3.558 ( 0.155 0.341 0.090) 0.385 3.565 ( -0.108 1.165 -0.288) 1.205 3.647 ( 1.413 1.974 0.692) 2.525 3.657 ( 0.873 2.075 0.220) 2.262 3.795 ( 0.171 3.426 1.142) 3.615 3.823 ( -0.677 2.644 -0.436) 2.764 3.932 ( 0.998 -1.799 0.509) 2.120 3.962 ( -0.020 -0.309 -1.704) 1.732 4.045 ( 2.671 0.056 -0.107) 2.674 4.052 ( 2.274 0.424 -0.521) 2.371 4.244 ( -6.033 -3.040 1.130) 6.850 4.264 ( -7.585 -3.463 -0.567) 8.357 4.375 ( 1.910 0.024 4.551) 4.936 4.469 ( -1.247 3.277 -2.219) 4.149 4.668 ( -4.757 -3.415 0.207) 5.860 4.671 ( -4.892 -4.118 0.104) 6.395 4.923 ( 4.971 1.397 2.402) 5.695 5.024 ( 2.904 -0.726 -5.297) 6.084 5.171 ( -0.431 2.157 0.788) 2.336 5.229 ( -0.363 -0.499 -3.060) 3.122 5.816 ( 0.849 9.130 0.651) 9.193 5.836 ( 1.052 8.292 -0.548) 8.377 6.156 ( 0.553 5.185 0.570) 5.245 6.179 ( -0.791 3.729 -1.286) 4.023 6.311 ( 0.901 0.574 0.009) 1.068 6.314 ( 0.790 0.643 -0.159) 1.031 6.387 ( -1.845 -1.519 2.937) 3.787 6.428 ( -2.804 -1.895 -0.727) 3.461 7.010 ( -0.522 -1.542 1.422) 2.162 7.026 ( -1.417 -1.958 0.196) 2.425 7.237 ( 1.176 -4.563 0.888) 4.795 7.271 ( -0.825 -4.917 -1.777) 5.293 ======================= Grid point 115 (44/56) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -2.740 9.248 1.082) 9.706 1.081 ( 2.740 9.248 1.082) 9.706 1.231 ( -2.213 10.693 0.784) 10.947 1.231 ( 2.213 10.693 0.784) 10.947 1.321 ( -0.576 11.134 -1.629) 11.267 1.321 ( 0.576 11.134 -1.629) 11.267 1.486 ( -3.027 6.129 -2.996) 7.463 1.486 ( 3.027 6.129 -2.996) 7.463 1.596 ( -1.242 4.730 0.399) 4.906 1.596 ( 1.242 4.730 0.399) 4.906 1.777 ( -2.733 0.917 5.025) 5.793 1.777 ( 2.733 0.917 5.025) 5.793 2.022 ( -1.054 -1.556 -3.094) 3.620 2.022 ( 1.054 -1.556 -3.094) 3.620 2.070 ( -3.409 -0.332 -0.321) 3.440 2.070 ( 3.409 -0.332 -0.321) 3.440 2.326 ( -1.020 6.269 1.056) 6.438 2.326 ( 1.020 6.269 1.056) 6.438 2.371 ( -1.089 3.371 -1.192) 3.738 2.371 ( 1.089 3.371 -1.192) 3.738 2.660 ( -0.721 9.577 0.470) 9.616 2.660 ( 0.721 9.577 0.470) 9.616 2.693 ( -0.709 7.836 0.057) 7.869 2.693 ( 0.709 7.836 0.057) 7.869 3.027 ( -0.338 -1.565 0.486) 1.673 3.027 ( 0.338 -1.565 0.486) 1.673 3.183 ( -0.324 2.715 -0.186) 2.741 3.183 ( 0.324 2.715 -0.186) 2.741 3.563 ( -0.219 0.885 -0.002) 0.911 3.563 ( 0.219 0.885 -0.002) 0.911 3.662 ( -0.281 1.322 0.616) 1.485 3.662 ( 0.281 1.322 0.616) 1.485 3.808 ( -0.915 3.282 -0.320) 3.422 3.808 ( 0.915 3.282 -0.320) 3.422 3.949 ( -0.986 0.721 -0.622) 1.371 3.949 ( 0.986 0.721 -0.622) 1.371 4.124 ( -5.680 -3.218 0.094) 6.529 4.124 ( 5.680 -3.218 0.094) 6.529 4.132 ( -6.115 -3.006 -0.412) 6.826 4.132 ( 6.115 -3.006 -0.412) 6.826 4.430 ( -3.029 1.367 2.872) 4.392 4.430 ( 3.029 1.367 2.872) 4.392 4.619 ( -0.056 -2.960 -0.008) 2.960 4.619 ( 0.056 -2.960 -0.008) 2.960 5.012 ( -3.777 0.692 -0.484) 3.870 5.012 ( 3.777 0.692 -0.484) 3.870 5.195 ( -2.567 1.254 -3.545) 4.553 5.195 ( 2.567 1.254 -3.545) 4.553 5.837 ( -0.942 8.791 1.005) 8.898 5.837 ( 0.942 8.791 1.005) 8.898 6.164 ( -0.542 3.971 -0.104) 4.009 6.164 ( 0.542 3.971 -0.104) 4.009 6.322 ( -0.164 1.245 0.077) 1.258 6.322 ( 0.164 1.245 0.077) 1.258 6.384 ( -1.499 -2.048 0.560) 2.599 6.384 ( 1.499 -2.048 0.560) 2.599 7.009 ( -0.388 -1.586 0.748) 1.796 7.009 ( 0.388 -1.586 0.748) 1.796 7.255 ( -0.882 -4.692 -0.549) 4.805 7.255 ( 0.882 -4.692 -0.549) 4.805 ======================= Grid point 119 (45/56) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 0.000 12.970 -0.449) 12.978 1.370 ( 0.000 11.771 -0.721) 11.793 1.502 ( 0.000 10.715 1.513) 10.822 1.531 ( 0.000 4.456 1.892) 4.842 1.539 ( 0.000 10.453 -1.502) 10.560 1.549 ( 0.000 5.567 -0.646) 5.604 1.580 ( 0.000 -1.297 0.605) 1.431 1.627 ( 0.000 1.457 -1.726) 2.259 1.641 ( 0.000 0.443 1.622) 1.681 1.698 ( 0.000 -1.724 -3.590) 3.982 1.800 ( 0.000 2.094 4.451) 4.918 1.843 ( 0.000 -0.575 -0.183) 0.603 1.883 ( 0.000 -0.728 1.722) 1.869 1.957 ( 0.000 -3.541 -2.086) 4.110 2.087 ( 0.000 -1.167 -2.300) 2.579 2.096 ( 0.000 -1.029 -1.157) 1.548 2.317 ( 0.000 -4.367 2.492) 5.028 2.343 ( 0.000 -5.641 -0.457) 5.659 2.462 ( 0.000 15.577 4.203) 16.134 2.561 ( 0.000 11.646 -3.447) 12.145 2.657 ( 0.000 8.652 -0.337) 8.659 2.670 ( 0.000 8.186 -1.129) 8.264 2.771 ( 0.000 7.069 2.675) 7.558 2.830 ( 0.000 7.873 -1.919) 8.103 3.031 ( 0.000 2.156 3.215) 3.871 3.090 ( 0.000 1.280 -1.758) 2.175 3.098 ( 0.000 1.836 0.425) 1.884 3.121 ( 0.000 1.937 -1.449) 2.419 3.524 ( 0.000 -0.840 0.033) 0.841 3.546 ( 0.000 -0.265 -2.061) 2.078 3.685 ( 0.000 2.514 1.873) 3.135 3.714 ( 0.000 2.997 -0.825) 3.108 3.774 ( 0.000 -1.673 1.591) 2.309 3.794 ( 0.000 -2.320 0.196) 2.328 3.885 ( 0.000 0.138 1.930) 1.935 3.938 ( 0.000 -1.167 -2.460) 2.722 4.103 ( 0.000 5.463 1.972) 5.808 4.155 ( 0.000 5.952 -2.233) 6.357 4.286 ( 0.000 -0.057 3.843) 3.843 4.380 ( 0.000 -6.601 -3.171) 7.324 4.426 ( 0.000 -7.184 0.319) 7.191 4.436 ( 0.000 -6.689 -0.219) 6.693 4.531 ( 0.000 -8.422 5.059) 9.824 4.674 ( 0.000 -2.993 -6.794) 7.424 5.065 ( 0.000 5.299 -0.229) 5.304 5.071 ( 0.000 4.789 -0.807) 4.856 5.124 ( 0.000 4.160 1.357) 4.376 5.140 ( 0.000 2.618 0.154) 2.622 5.962 ( 0.000 6.607 0.357) 6.617 5.969 ( 0.000 6.389 -0.274) 6.395 6.212 ( 0.000 0.027 -0.011) 0.029 6.220 ( 0.000 -0.417 -0.701) 0.816 6.312 ( 0.000 2.515 -0.582) 2.581 6.322 ( 0.000 2.824 -1.293) 3.105 6.452 ( 0.000 -0.604 1.412) 1.536 6.462 ( 0.000 -0.401 0.678) 0.788 7.004 ( 0.000 -0.753 1.250) 1.459 7.032 ( 0.000 -1.574 -1.112) 1.928 7.115 ( 0.000 -3.302 3.037) 4.487 7.182 ( 0.000 -4.896 -2.421) 5.462 ======================= Grid point 120 (46/56) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -1.223 12.292 -0.655) 12.370 1.363 ( -1.049 10.771 -0.840) 10.855 1.473 ( -4.030 6.286 1.356) 7.589 1.495 ( -2.063 6.523 -0.195) 6.844 1.515 ( 0.129 7.652 0.974) 7.715 1.540 ( -0.695 7.993 -0.764) 8.060 1.584 ( -0.689 4.254 0.587) 4.349 1.614 ( -1.252 3.619 -1.268) 4.034 1.657 ( 2.192 0.383 2.502) 3.348 1.734 ( 2.011 -1.657 -2.194) 3.406 1.815 ( -0.068 1.102 2.527) 2.758 1.825 ( -0.140 0.956 0.527) 1.101 1.870 ( -1.243 0.068 -0.260) 1.271 1.947 ( -1.144 -1.378 -4.340) 4.695 2.103 ( 2.895 -2.422 1.645) 4.117 2.141 ( 2.022 -3.641 -1.058) 4.297 2.273 ( -2.379 -2.678 2.111) 4.158 2.315 ( -2.640 -3.102 -1.554) 4.360 2.465 ( 0.089 12.305 3.743) 12.862 2.554 ( -1.019 9.976 -3.308) 10.560 2.693 ( 3.051 5.833 -0.351) 6.592 2.704 ( 3.145 5.995 -0.940) 6.835 2.782 ( 1.613 7.534 3.216) 8.349 2.849 ( 1.547 7.809 -1.966) 8.200 3.029 ( 0.023 2.521 2.669) 3.671 3.064 ( -1.466 2.493 -0.425) 2.923 3.133 ( 2.628 -0.115 -0.341) 2.653 3.149 ( 2.378 1.453 -1.502) 3.166 3.538 ( 1.327 -0.353 -0.007) 1.373 3.555 ( 1.151 0.252 -1.681) 2.053 3.686 ( -0.056 2.622 2.134) 3.381 3.717 ( -0.073 3.258 -0.626) 3.318 3.783 ( 0.860 -1.881 1.293) 2.439 3.813 ( 1.677 -2.353 -0.713) 2.976 3.878 ( -0.414 -0.379 2.330) 2.397 3.940 ( 0.325 -0.917 -2.694) 2.865 4.092 ( -1.022 4.775 1.557) 5.125 4.134 ( -2.170 4.630 -1.752) 5.405 4.275 ( -2.513 -1.915 1.839) 3.655 4.309 ( -5.479 -4.794 -0.847) 7.329 4.362 ( -3.215 -4.002 3.627) 6.285 4.450 ( -0.253 -8.530 -3.218) 9.120 4.526 ( -1.959 -9.739 4.045) 10.726 4.642 ( -3.562 -3.260 -5.476) 7.301 5.035 ( 0.349 8.149 0.269) 8.161 5.054 ( 1.683 6.351 -1.278) 6.693 5.210 ( 4.712 3.729 0.911) 6.078 5.225 ( 5.455 3.413 -0.140) 6.437 5.962 ( 0.173 6.247 -0.043) 6.250 5.966 ( -0.212 6.172 -0.382) 6.187 6.207 ( -0.474 -0.031 -0.027) 0.476 6.213 ( -0.644 -0.622 -0.465) 1.009 6.317 ( 0.674 2.260 0.078) 2.360 6.334 ( 0.858 2.386 -1.228) 2.817 6.427 ( -2.202 0.125 1.981) 2.964 6.451 ( -1.470 -0.497 -0.070) 1.554 6.999 ( -0.463 -0.614 1.033) 1.288 7.018 ( -1.185 -1.219 -0.447) 1.758 7.128 ( 1.065 -3.599 2.004) 4.255 7.180 ( -0.297 -4.785 -2.054) 5.216 ======================= Grid point 121 (47/56) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -2.665 10.818 0.457) 11.151 1.325 ( -2.755 9.876 0.023) 10.253 1.420 ( -1.055 7.195 1.226) 7.374 1.458 ( -2.105 5.721 -1.745) 6.340 1.523 ( -0.693 7.966 0.267) 8.000 1.547 ( 0.954 10.443 -1.524) 10.597 1.562 ( 0.512 6.196 1.115) 6.316 1.608 ( 1.088 5.275 -1.755) 5.665 1.706 ( 2.118 -0.408 3.131) 3.802 1.745 ( -0.643 1.850 0.505) 2.022 1.762 ( -3.087 4.078 1.493) 5.329 1.825 ( -3.084 0.410 -1.040) 3.281 1.889 ( 4.595 -1.410 -0.944) 4.899 1.948 ( 1.433 -0.150 -2.952) 3.285 2.094 ( -4.189 -2.698 1.868) 5.321 2.132 ( -3.267 -4.128 -1.098) 5.378 2.306 ( 4.835 -1.193 0.275) 4.988 2.312 ( 3.891 -0.705 -0.195) 3.959 2.453 ( -1.641 6.049 2.473) 6.738 2.510 ( -3.818 5.276 -2.021) 6.819 2.756 ( 3.579 3.781 -0.208) 5.210 2.768 ( 3.474 3.429 -1.110) 5.006 2.823 ( 1.908 7.043 1.900) 7.540 2.867 ( -0.068 6.601 -1.330) 6.734 3.034 ( 0.338 3.018 2.236) 3.771 3.045 ( -0.495 2.661 1.094) 2.919 3.183 ( 2.351 -0.863 -0.833) 2.639 3.192 ( 1.860 0.310 -1.381) 2.337 3.567 ( 1.727 1.201 0.367) 2.136 3.587 ( 1.777 2.095 -1.458) 3.110 3.679 ( -0.617 1.557 1.879) 2.517 3.704 ( -1.228 2.329 -0.225) 2.643 3.796 ( 0.273 -2.208 0.679) 2.326 3.824 ( -0.871 -2.293 -0.966) 2.637 3.897 ( 2.638 -1.123 1.708) 3.337 3.953 ( 0.843 -0.641 -2.601) 2.809 4.070 ( -1.401 1.933 0.447) 2.429 4.083 ( -2.911 1.136 -0.525) 3.169 4.190 ( -4.155 -0.948 1.120) 4.407 4.214 ( -4.268 -0.578 -0.741) 4.370 4.354 ( 1.273 -4.016 4.131) 5.901 4.440 ( -0.221 -9.801 -2.735) 10.178 4.462 ( -3.708 -7.482 3.674) 9.123 4.557 ( -4.971 -2.888 -3.838) 6.913 5.089 ( 4.396 10.064 0.449) 10.991 5.123 ( 4.341 7.662 -2.298) 9.101 5.264 ( 1.066 5.646 1.062) 5.843 5.290 ( 1.226 4.658 -1.068) 4.934 5.966 ( 0.550 5.707 0.155) 5.735 5.974 ( 0.799 5.297 -0.304) 5.365 6.195 ( -0.767 -0.708 0.087) 1.047 6.199 ( -0.812 -0.820 -0.129) 1.162 6.336 ( 1.216 1.667 0.349) 2.093 6.347 ( 0.554 1.822 -0.589) 1.993 6.386 ( -1.809 0.873 1.669) 2.611 6.412 ( -2.382 -0.031 -0.516) 2.437 6.990 ( -0.379 -0.404 0.656) 0.859 6.998 ( -0.888 -0.692 0.110) 1.131 7.147 ( 0.901 -3.986 0.685) 4.143 7.172 ( -0.498 -4.529 -1.247) 4.724 ======================= Grid point 122 (48/56) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -0.341 10.464 1.170) 10.535 1.291 ( 0.341 10.464 1.170) 10.535 1.423 ( -1.258 7.377 -0.901) 7.537 1.423 ( 1.258 7.377 -0.901) 7.537 1.525 ( -0.896 7.232 -0.454) 7.302 1.525 ( 0.896 7.232 -0.454) 7.302 1.618 ( -1.837 6.437 -1.619) 6.887 1.618 ( 1.837 6.437 -1.619) 6.887 1.709 ( -0.877 5.995 0.964) 6.135 1.709 ( 0.877 5.995 0.964) 6.135 1.774 ( -2.358 -0.548 2.305) 3.342 1.774 ( 2.358 -0.548 2.305) 3.342 1.965 ( -2.303 -2.566 -1.202) 3.651 1.965 ( 2.303 -2.566 -1.202) 3.651 2.053 ( -2.694 -1.099 -1.000) 3.076 2.053 ( 2.694 -1.099 -1.000) 3.076 2.395 ( -3.253 1.013 0.777) 3.495 2.395 ( 3.253 1.013 0.777) 3.495 2.419 ( -4.935 1.048 -0.138) 5.047 2.419 ( 4.935 1.048 -0.138) 5.047 2.807 ( -0.780 2.998 -0.770) 3.192 2.807 ( 0.780 2.998 -0.770) 3.192 2.846 ( -1.554 5.880 -0.116) 6.083 2.846 ( 1.554 5.880 -0.116) 6.083 3.040 ( -0.271 3.101 2.210) 3.818 3.040 ( 0.271 3.101 2.210) 3.818 3.209 ( -0.244 -0.725 -1.211) 1.432 3.209 ( 0.244 -0.725 -1.211) 1.432 3.597 ( -0.996 3.239 0.014) 3.389 3.597 ( 0.996 3.239 0.014) 3.389 3.680 ( -0.992 0.724 0.074) 1.230 3.680 ( 0.992 0.724 0.074) 1.230 3.803 ( -0.852 -3.058 0.343) 3.193 3.803 ( 0.852 -3.058 0.343) 3.193 3.948 ( -1.962 -0.378 -0.925) 2.202 3.948 ( 1.962 -0.378 -0.925) 2.202 4.049 ( -0.192 -1.355 0.011) 1.368 4.049 ( 0.192 -1.355 0.011) 1.368 4.163 ( -1.008 2.670 0.145) 2.857 4.163 ( 1.008 2.670 0.145) 2.857 4.392 ( -2.820 -8.267 3.415) 9.379 4.392 ( 2.820 -8.267 3.415) 9.379 4.475 ( -3.288 -3.892 -2.390) 5.628 4.475 ( 3.288 -3.892 -2.390) 5.628 5.157 ( -1.691 9.848 -0.842) 10.028 5.157 ( 1.691 9.848 -0.842) 10.028 5.280 ( -1.453 5.579 -0.593) 5.796 5.280 ( 1.453 5.579 -0.593) 5.796 5.979 ( -0.438 5.151 0.379) 5.184 5.979 ( 0.438 5.151 0.379) 5.184 6.188 ( -0.168 -1.046 -0.001) 1.060 6.188 ( 0.168 -1.046 -0.001) 1.060 6.354 ( -0.157 1.572 0.019) 1.580 6.354 ( 0.157 1.572 0.019) 1.580 6.374 ( -1.173 0.597 0.272) 1.344 6.374 ( 1.173 0.597 0.272) 1.344 6.988 ( -0.184 -0.396 0.388) 0.584 6.988 ( 0.184 -0.396 0.388) 0.584 7.161 ( -0.644 -4.259 -0.345) 4.321 7.161 ( 0.644 -4.259 -0.345) 4.321 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 0.000 -1.258 1.472) 1.936 1.547 ( 0.000 1.243 -1.378) 1.855 1.580 ( 0.000 5.947 0.603) 5.978 1.596 ( 0.000 0.006 -1.120) 1.120 1.611 ( 0.000 1.948 2.009) 2.798 1.622 ( 0.000 1.850 1.019) 2.112 1.640 ( 0.000 2.685 -0.833) 2.812 1.674 ( 0.000 -0.245 -2.571) 2.583 1.741 ( 0.000 7.630 -0.548) 7.649 1.742 ( 0.000 7.736 -0.311) 7.742 1.842 ( 0.000 1.226 1.459) 1.906 1.855 ( 0.000 3.197 3.178) 4.508 1.879 ( 0.000 0.255 -0.940) 0.974 1.932 ( 0.000 0.433 -2.627) 2.662 2.046 ( 0.000 -2.744 -0.061) 2.745 2.062 ( 0.000 -2.382 -0.887) 2.542 2.224 ( 0.000 -4.174 1.678) 4.499 2.231 ( 0.000 -4.721 0.659) 4.767 2.688 ( 0.000 6.141 0.356) 6.151 2.719 ( 0.000 4.211 -1.706) 4.543 2.817 ( 0.000 6.172 -0.163) 6.174 2.825 ( 0.000 6.615 -0.380) 6.626 2.896 ( 0.000 4.504 2.301) 5.058 2.951 ( 0.000 3.099 -1.839) 3.604 3.079 ( 0.000 1.836 2.448) 3.060 3.092 ( 0.000 -0.025 0.246) 0.247 3.130 ( 0.000 1.754 0.141) 1.759 3.170 ( 0.000 1.772 -2.221) 2.841 3.525 ( 0.000 0.360 0.235) 0.430 3.539 ( 0.000 -0.623 -0.920) 1.111 3.710 ( 0.000 0.878 -0.439) 0.982 3.722 ( 0.000 -0.076 -1.139) 1.141 3.806 ( 0.000 2.759 1.344) 3.069 3.815 ( 0.000 3.436 1.182) 3.634 3.875 ( 0.000 -0.825 1.207) 1.462 3.908 ( 0.000 -1.176 -1.360) 1.798 4.171 ( 0.000 -1.820 0.301) 1.845 4.176 ( 0.000 -4.722 -0.569) 4.756 4.243 ( 0.000 -7.753 0.780) 7.792 4.259 ( 0.000 -7.008 -0.600) 7.034 4.302 ( 0.000 1.099 1.369) 1.756 4.341 ( 0.000 4.861 -0.957) 4.955 4.433 ( 0.000 -1.686 6.059) 6.289 4.598 ( 0.000 -4.566 -6.963) 8.327 5.153 ( 0.000 3.153 -0.243) 3.162 5.157 ( 0.000 3.278 -0.588) 3.330 5.206 ( 0.000 2.938 0.803) 3.046 5.212 ( 0.000 2.770 0.347) 2.791 6.082 ( 0.000 4.904 0.144) 4.906 6.085 ( 0.000 4.646 -0.082) 4.647 6.196 ( 0.000 -1.202 0.137) 1.209 6.200 ( 0.000 -1.287 -0.171) 1.298 6.360 ( 0.000 1.861 -0.444) 1.913 6.368 ( 0.000 1.477 -1.179) 1.890 6.446 ( 0.000 -0.252 1.142) 1.170 6.453 ( 0.000 -0.625 0.503) 0.802 7.001 ( 0.000 0.440 0.373) 0.577 7.013 ( 0.000 -0.333 -0.608) 0.693 7.058 ( 0.000 -2.114 1.632) 2.671 7.093 ( 0.000 -3.627 -1.225) 3.828 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.17 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( -1.384 1.072 1.502) 2.307 1.535 ( -0.530 0.290 -1.211) 1.353 1.552 ( -1.335 5.247 0.649) 5.453 1.568 ( -1.704 6.171 -0.187) 6.405 1.606 ( -0.747 1.613 1.921) 2.617 1.656 ( 0.490 1.547 -1.803) 2.426 1.660 ( 0.863 0.804 -0.424) 1.253 1.676 ( 1.970 -2.946 -1.563) 3.873 1.739 ( 0.122 7.479 -0.020) 7.480 1.749 ( 0.424 7.469 -0.821) 7.526 1.845 ( 0.209 1.786 1.151) 2.135 1.870 ( 1.183 3.711 1.091) 4.045 1.874 ( -0.205 0.321 1.198) 1.257 1.945 ( 1.105 0.929 -2.672) 3.037 2.055 ( 1.000 -2.472 0.822) 2.790 2.071 ( 0.144 -3.153 -0.138) 3.159 2.209 ( 0.343 -2.904 1.582) 3.325 2.238 ( 0.294 -3.867 -0.710) 3.943 2.641 ( -4.682 5.026 1.652) 7.065 2.684 ( -4.021 2.980 -1.560) 5.243 2.805 ( -0.172 5.098 -0.045) 5.101 2.825 ( -0.624 5.664 -1.202) 5.824 2.904 ( 0.935 3.265 1.635) 3.769 2.955 ( -0.037 1.867 -1.842) 2.623 3.084 ( 0.477 1.526 2.289) 2.792 3.098 ( 0.178 1.080 0.170) 1.108 3.127 ( 0.457 0.657 0.626) 1.016 3.172 ( 0.245 0.624 -2.203) 2.302 3.553 ( 2.569 1.123 0.231) 2.814 3.564 ( 2.834 0.361 -0.621) 2.924 3.726 ( 1.273 1.363 0.089) 1.867 3.743 ( 1.492 -0.073 -1.152) 1.886 3.791 ( -1.457 2.341 1.427) 3.105 3.816 ( -0.346 2.570 -0.310) 2.612 3.861 ( -0.610 -0.768 2.374) 2.568 3.917 ( 0.688 -1.153 -2.329) 2.688 4.131 ( -4.110 -4.132 0.504) 5.849 4.141 ( -2.946 -2.103 -0.190) 3.625 4.204 ( -3.513 -7.762 0.344) 8.527 4.215 ( -3.400 -5.660 -0.380) 6.614 4.297 ( -0.747 0.958 1.614) 2.020 4.336 ( -0.454 3.976 -1.154) 4.165 4.423 ( -1.028 -1.428 5.593) 5.864 4.572 ( -2.778 -4.125 -6.195) 7.944 5.175 ( 3.662 5.260 0.099) 6.410 5.186 ( 3.376 5.416 -0.691) 6.419 5.273 ( 5.488 1.758 0.805) 5.819 5.284 ( 5.520 1.667 -0.106) 5.768 6.075 ( -0.639 4.627 0.025) 4.671 6.077 ( -0.745 4.493 -0.168) 4.557 6.190 ( -0.732 -1.333 0.052) 1.521 6.191 ( -0.958 -1.368 -0.074) 1.672 6.360 ( 0.076 1.640 -0.115) 1.645 6.371 ( 0.207 1.155 -1.050) 1.574 6.431 ( -1.391 0.061 1.155) 1.809 6.441 ( -1.206 -0.534 0.252) 1.343 6.998 ( -0.219 0.563 0.319) 0.683 7.007 ( -0.543 0.081 -0.248) 0.602 7.064 ( 0.531 -2.483 1.105) 2.769 7.091 ( -0.142 -3.607 -1.051) 3.759 ======================= Grid point 128 (51/56) ======================= q-point: ( 0.33 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -0.227 5.765 1.939) 6.087 1.523 ( -1.866 7.327 -0.835) 7.606 1.533 ( -0.183 2.547 -0.208) 2.562 1.544 ( -0.474 4.222 -1.267) 4.434 1.597 ( -0.138 1.529 1.553) 2.184 1.634 ( -1.699 0.573 -1.369) 2.256 1.687 ( 1.325 -0.138 0.177) 1.344 1.705 ( 0.593 -0.683 -0.841) 1.235 1.752 ( 1.056 5.390 -0.125) 5.494 1.761 ( 1.273 5.003 -0.739) 5.215 1.837 ( -1.187 2.424 1.005) 2.880 1.854 ( -1.708 1.301 -0.011) 2.147 1.913 ( 2.926 3.657 1.685) 4.977 1.965 ( 0.885 2.131 -1.798) 2.925 2.049 ( -1.685 -1.794 0.844) 2.602 2.064 ( -0.999 -2.309 -0.258) 2.529 2.268 ( 5.561 -2.087 0.463) 5.958 2.276 ( 4.820 -2.267 -0.222) 5.331 2.530 ( -6.909 1.985 2.068) 7.480 2.569 ( -7.951 0.656 -0.822) 8.020 2.812 ( 0.867 2.544 -0.698) 2.777 2.823 ( 0.452 3.006 -1.199) 3.267 2.917 ( 0.230 1.338 0.013) 1.358 2.940 ( -1.369 0.357 -1.480) 2.048 3.092 ( 0.432 1.203 2.304) 2.635 3.102 ( 0.287 2.717 2.515) 3.714 3.150 ( 1.426 -1.473 -0.804) 2.203 3.176 ( 0.016 -1.285 -1.964) 2.348 3.614 ( 3.876 2.580 0.598) 4.695 3.632 ( 4.000 1.540 -0.801) 4.361 3.729 ( -1.216 2.651 1.098) 3.117 3.748 ( -1.101 -1.085 0.054) 1.547 3.756 ( -1.913 2.267 0.413) 2.995 3.785 ( -2.720 0.465 -0.815) 2.877 3.885 ( 2.735 -0.504 1.076) 2.982 3.932 ( 0.706 -1.786 -2.557) 3.198 4.058 ( -2.864 -2.725 1.057) 4.092 4.077 ( -3.236 -1.428 -0.650) 3.596 4.147 ( -1.963 -6.520 0.475) 6.826 4.161 ( -2.291 -5.597 -0.499) 6.068 4.285 ( -0.064 2.165 2.227) 3.107 4.324 ( -0.918 2.892 -1.154) 3.246 4.406 ( -0.265 -1.326 3.702) 3.942 4.503 ( -4.245 -3.113 -4.008) 6.616 5.269 ( 5.274 6.739 -0.143) 8.559 5.275 ( 5.363 6.180 -0.524) 8.199 5.359 ( 2.925 2.850 0.589) 4.126 5.371 ( 2.931 2.366 -0.370) 3.785 6.064 ( -0.423 3.833 -0.024) 3.856 6.066 ( -0.264 3.657 -0.129) 3.669 6.168 ( -1.350 -1.588 0.128) 2.089 6.170 ( -1.225 -1.660 -0.096) 2.065 6.365 ( 0.553 1.077 0.174) 1.223 6.374 ( 0.206 0.772 -0.577) 0.985 6.403 ( -1.432 0.473 0.794) 1.704 6.412 ( -1.724 -0.127 -0.008) 1.728 6.994 ( -0.188 0.798 0.238) 0.854 6.997 ( -0.402 0.660 0.059) 0.775 7.074 ( 0.489 -3.002 0.397) 3.067 7.088 ( -0.252 -3.520 -0.648) 3.588 ======================= Grid point 129 (52/56) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -1.383 8.052 0.815) 8.211 1.491 ( 1.383 8.052 0.815) 8.211 1.536 ( -0.469 3.767 -1.012) 3.928 1.536 ( 0.469 3.767 -1.012) 3.928 1.605 ( -1.091 1.245 0.052) 1.657 1.605 ( 1.091 1.245 0.052) 1.657 1.704 ( -0.528 -0.010 -0.537) 0.753 1.704 ( 0.528 -0.010 -0.537) 0.753 1.778 ( -0.909 3.032 0.471) 3.200 1.778 ( 0.909 3.032 0.471) 3.200 1.821 ( -0.922 2.651 0.203) 2.814 1.821 ( 0.922 2.651 0.203) 2.814 1.963 ( -1.694 2.653 0.101) 3.149 1.963 ( 1.694 2.653 0.101) 3.149 2.036 ( -0.914 -0.558 -0.481) 1.174 2.036 ( 0.914 -0.558 -0.481) 1.174 2.391 ( -5.634 -0.829 0.852) 5.758 2.391 ( 5.634 -0.829 0.852) 5.758 2.411 ( -6.770 -1.404 0.215) 6.917 2.411 ( 6.770 -1.404 0.215) 6.917 2.828 ( -0.370 1.033 -1.414) 1.789 2.828 ( 0.370 1.033 -1.414) 1.789 2.920 ( -0.481 0.547 -0.507) 0.887 2.920 ( 0.481 0.547 -0.507) 0.887 3.101 ( -0.376 1.956 2.865) 3.489 3.101 ( 0.376 1.956 2.865) 3.489 3.170 ( -0.680 -2.099 -1.626) 2.741 3.170 ( 0.680 -2.099 -1.626) 2.741 3.684 ( -3.253 2.881 0.856) 4.429 3.684 ( 3.253 2.881 0.856) 4.429 3.705 ( -3.618 2.726 -0.824) 4.604 3.705 ( 3.618 2.726 -0.824) 4.604 3.743 ( -0.973 -1.060 0.505) 1.525 3.743 ( 0.973 -1.060 0.505) 1.525 3.928 ( -1.324 -2.351 -1.047) 2.894 3.928 ( 1.324 -2.351 -1.047) 2.894 4.039 ( -0.759 -0.034 0.179) 0.781 4.039 ( 0.759 -0.034 0.179) 0.781 4.133 ( -0.492 -6.160 0.082) 6.181 4.133 ( 0.492 -6.160 0.082) 6.181 4.300 ( -1.415 2.642 0.980) 3.153 4.300 ( 1.415 2.642 0.980) 3.153 4.431 ( -2.956 -2.117 -0.567) 3.680 4.431 ( 2.956 -2.117 -0.567) 3.680 5.336 ( -0.606 6.546 -0.261) 6.579 5.336 ( 0.606 6.546 -0.261) 6.579 5.383 ( -0.803 3.716 -0.146) 3.804 5.383 ( 0.803 3.716 -0.146) 3.804 6.063 ( -0.161 3.116 0.088) 3.121 6.063 ( 0.161 3.116 0.088) 3.121 6.154 ( -0.178 -1.819 -0.020) 1.828 6.154 ( 0.178 -1.819 -0.020) 1.828 6.379 ( -0.377 0.758 0.047) 0.848 6.379 ( 0.377 0.758 0.047) 0.848 6.386 ( -0.447 0.343 0.111) 0.575 6.386 ( 0.447 0.343 0.111) 0.575 6.993 ( -0.081 0.899 0.173) 0.919 6.993 ( 0.081 0.899 0.173) 0.919 7.082 ( -0.353 -3.335 -0.167) 3.358 7.082 ( 0.353 -3.335 -0.167) 3.358 ======================= Grid point 133 (53/56) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.000 -1.449 0.026) 1.449 1.506 ( 0.000 1.449 0.026) 1.449 1.615 ( 0.000 -0.025 -0.139) 0.141 1.615 ( 0.000 0.025 -0.139) 0.141 1.650 ( 0.000 -1.172 0.030) 1.172 1.650 ( 0.000 1.172 0.030) 1.172 1.666 ( 0.000 -0.850 -0.238) 0.882 1.666 ( 0.000 0.850 -0.238) 0.882 1.842 ( 0.000 -0.406 -0.085) 0.415 1.842 ( 0.000 0.406 -0.085) 0.415 1.866 ( 0.000 -0.881 0.678) 1.112 1.866 ( 0.000 0.881 0.678) 1.112 1.943 ( 0.000 -2.981 -0.526) 3.027 1.943 ( 0.000 2.981 -0.526) 3.027 2.001 ( 0.000 -1.936 -0.312) 1.961 2.001 ( 0.000 1.936 -0.312) 1.961 2.173 ( 0.000 -0.098 1.222) 1.226 2.173 ( 0.000 0.098 1.222) 1.226 2.753 ( 0.000 -0.712 -1.669) 1.815 2.753 ( 0.000 0.712 -1.669) 1.815 2.899 ( 0.000 -0.972 0.682) 1.188 2.899 ( 0.000 0.972 0.682) 1.188 2.952 ( 0.000 -2.040 -0.065) 2.041 2.952 ( 0.000 2.040 -0.065) 2.041 3.099 ( 0.000 -0.016 1.166) 1.166 3.099 ( 0.000 0.016 1.166) 1.166 3.172 ( 0.000 -1.566 -0.751) 1.737 3.172 ( 0.000 1.566 -0.751) 1.737 3.529 ( 0.000 -0.197 0.098) 0.220 3.529 ( 0.000 0.197 0.098) 0.220 3.727 ( 0.000 -0.177 -1.859) 1.868 3.727 ( 0.000 0.177 -1.859) 1.868 3.852 ( 0.000 -1.618 1.648) 2.309 3.852 ( 0.000 1.618 1.648) 2.310 3.882 ( 0.000 -2.161 0.134) 2.165 3.882 ( 0.000 2.161 0.134) 2.165 4.125 ( 0.000 -1.918 0.811) 2.083 4.125 ( 0.000 1.918 0.811) 2.083 4.147 ( 0.000 -2.200 -0.871) 2.366 4.147 ( 0.000 2.200 -0.871) 2.366 4.368 ( 0.000 -2.796 4.190) 5.037 4.368 ( 0.000 2.796 4.190) 5.037 4.488 ( 0.000 -5.800 -4.325) 7.235 4.488 ( 0.000 5.800 -4.325) 7.235 5.190 ( 0.000 -0.186 -0.243) 0.306 5.190 ( 0.000 0.186 -0.243) 0.306 5.239 ( 0.000 -0.177 0.351) 0.393 5.239 ( 0.000 0.177 0.351) 0.393 6.158 ( 0.000 -0.916 -0.019) 0.916 6.158 ( 0.000 0.916 -0.019) 0.916 6.162 ( 0.000 -1.064 0.036) 1.065 6.162 ( 0.000 1.064 0.036) 1.065 6.383 ( 0.000 -0.164 -0.692) 0.711 6.383 ( 0.000 0.164 -0.692) 0.711 6.442 ( 0.000 -0.132 0.718) 0.730 6.442 ( 0.000 0.132 0.718) 0.730 7.013 ( 0.000 -0.088 -0.193) 0.212 7.013 ( 0.000 0.088 -0.193) 0.212 7.039 ( 0.000 -1.045 0.217) 1.067 7.039 ( 0.000 1.045 0.217) 1.067 ======================= Grid point 135 (54/56) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 1.204 -1.149 0.309) 1.692 1.517 ( 1.204 1.149 0.309) 1.692 1.612 ( -0.552 -1.243 -0.891) 1.626 1.612 ( -0.552 1.243 -0.891) 1.626 1.651 ( -0.093 -1.243 0.286) 1.279 1.651 ( -0.093 1.243 0.286) 1.279 1.657 ( -0.431 -1.632 -0.326) 1.719 1.657 ( -0.431 1.632 -0.326) 1.719 1.836 ( -0.576 -0.427 -0.051) 0.719 1.836 ( -0.576 0.427 -0.051) 0.719 1.868 ( 0.065 -0.509 0.791) 0.943 1.868 ( 0.065 0.509 0.791) 0.943 1.959 ( 1.551 -2.939 -0.199) 3.329 1.959 ( 1.551 2.939 -0.199) 3.329 2.013 ( 1.056 -1.434 -0.081) 1.783 2.013 ( 1.056 1.434 -0.081) 1.783 2.181 ( 1.312 -0.813 0.616) 1.662 2.181 ( 1.312 0.813 0.616) 1.662 2.700 ( -5.535 -1.072 -0.315) 5.647 2.700 ( -5.535 1.073 -0.315) 5.647 2.893 ( -0.567 -2.588 0.024) 2.650 2.893 ( -0.567 2.588 0.024) 2.650 2.931 ( -1.833 -3.135 -0.792) 3.717 2.931 ( -1.833 3.136 -0.792) 3.717 3.105 ( 0.520 -0.648 0.779) 1.139 3.105 ( 0.520 0.648 0.779) 1.139 3.161 ( -0.795 -1.629 -0.232) 1.827 3.161 ( -0.795 1.629 -0.232) 1.827 3.567 ( 3.634 -0.240 0.283) 3.653 3.567 ( 3.634 0.240 0.283) 3.653 3.745 ( 1.177 -0.258 -1.323) 1.790 3.745 ( 1.177 0.258 -1.323) 1.790 3.840 ( -0.713 -1.931 1.892) 2.795 3.840 ( -0.713 1.931 1.892) 2.795 3.880 ( -0.510 -2.760 -1.165) 3.039 3.880 ( -0.510 2.760 -1.165) 3.039 4.082 ( -3.973 -1.479 0.822) 4.318 4.082 ( -3.973 1.479 0.822) 4.318 4.123 ( -1.815 -1.440 -0.520) 2.374 4.123 ( -1.815 1.440 -0.520) 2.375 4.361 ( -0.683 -2.703 3.714) 4.643 4.361 ( -0.683 2.703 3.714) 4.643 4.471 ( -1.826 -5.326 -3.705) 6.740 4.471 ( -1.826 5.326 -3.705) 6.740 5.244 ( 5.212 -0.679 -0.379) 5.270 5.244 ( 5.212 0.679 -0.379) 5.270 5.289 ( 4.770 -0.627 0.414) 4.829 5.289 ( 4.770 0.627 0.414) 4.829 6.147 ( -1.072 -0.264 -0.103) 1.109 6.147 ( -1.072 0.264 -0.103) 1.109 6.154 ( -0.867 -0.292 0.079) 0.918 6.154 ( -0.867 0.292 0.079) 0.918 6.381 ( -0.175 -0.288 -0.555) 0.649 6.381 ( -0.175 0.288 -0.555) 0.649 6.431 ( -1.058 -0.220 0.618) 1.245 6.431 ( -1.058 0.220 0.618) 1.245 7.015 ( 0.151 -0.375 -0.165) 0.437 7.015 ( 0.151 0.375 -0.165) 0.437 7.037 ( -0.236 -1.016 0.184) 1.059 7.037 ( -0.236 1.016 0.184) 1.059 ======================= Grid point 137 (55/56) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 1.857 -0.925 0.448) 2.122 1.548 ( 1.857 0.925 0.448) 2.122 1.595 ( -1.051 -0.831 -1.155) 1.770 1.595 ( -1.051 0.832 -1.155) 1.770 1.643 ( -0.006 -1.370 -0.313) 1.405 1.643 ( -0.006 1.370 -0.313) 1.405 1.661 ( 0.165 -1.395 0.203) 1.419 1.661 ( 0.165 1.395 0.203) 1.419 1.826 ( -0.296 -0.636 0.101) 0.708 1.826 ( -0.296 0.636 0.101) 0.709 1.858 ( -1.216 -0.526 0.659) 1.480 1.858 ( -1.216 0.526 0.659) 1.480 1.992 ( 1.714 -2.387 0.200) 2.946 1.992 ( 1.714 2.388 0.200) 2.946 2.026 ( 0.147 -1.277 -0.155) 1.295 2.026 ( 0.147 1.278 -0.155) 1.295 2.244 ( 5.670 -0.281 0.220) 5.682 2.244 ( 5.670 0.281 0.220) 5.682 2.559 ( -9.080 -1.086 0.778) 9.178 2.559 ( -9.080 1.086 0.778) 9.178 2.881 ( -0.620 -3.512 -0.660) 3.627 2.881 ( -0.620 3.513 -0.660) 3.627 2.897 ( -1.589 -3.527 -1.419) 4.120 2.897 ( -1.589 3.527 -1.419) 4.120 3.117 ( 0.828 -1.375 0.424) 1.660 3.117 ( 0.828 1.375 0.424) 1.660 3.148 ( -0.647 -1.452 0.574) 1.690 3.148 ( -0.647 1.452 0.574) 1.690 3.644 ( 4.179 -0.342 0.338) 4.207 3.644 ( 4.179 0.342 0.338) 4.207 3.742 ( -1.334 -0.337 0.677) 1.534 3.742 ( -1.334 0.337 0.677) 1.534 3.831 ( -0.721 -3.878 -0.156) 3.947 3.831 ( -0.721 3.878 -0.156) 3.947 3.865 ( -1.107 -3.947 -1.246) 4.285 3.865 ( -1.107 3.947 -1.246) 4.285 4.025 ( -0.837 -1.279 0.168) 1.537 4.025 ( -0.837 1.279 0.168) 1.537 4.092 ( -1.642 -0.766 0.111) 1.815 4.092 ( -1.642 0.766 0.111) 1.815 4.352 ( 0.110 -2.706 2.291) 3.547 4.352 ( 0.110 2.706 2.291) 3.547 4.425 ( -2.891 -4.159 -2.058) 5.467 4.425 ( -2.891 4.159 -2.058) 5.467 5.351 ( 5.346 -0.312 -0.410) 5.370 5.351 ( 5.346 0.312 -0.410) 5.370 5.381 ( 4.110 -0.525 0.298) 4.154 5.381 ( 4.110 0.525 0.298) 4.154 6.124 ( -1.148 -0.292 -0.126) 1.191 6.124 ( -1.148 0.292 -0.126) 1.191 6.133 ( -1.297 -0.358 0.087) 1.348 6.133 ( -1.297 0.358 0.087) 1.348 6.380 ( 0.101 -0.264 -0.257) 0.382 6.380 ( 0.101 0.264 -0.257) 0.382 6.408 ( -1.316 -0.203 0.358) 1.379 6.408 ( -1.316 0.203 0.358) 1.379 7.019 ( 0.272 -0.654 -0.092) 0.714 7.019 ( 0.272 0.654 -0.092) 0.714 7.031 ( -0.348 -0.942 0.101) 1.010 7.031 ( -0.348 0.942 0.101) 1.010 ======================= Grid point 139 (56/56) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -0.772 -1.054 -0.369) 1.357 1.576 ( -0.153 -0.983 -0.369) 1.061 1.576 ( 0.153 0.983 -0.369) 1.061 1.576 ( 0.772 1.054 -0.369) 1.357 1.654 ( -0.338 -3.935 -0.007) 3.950 1.654 ( 0.169 -3.933 -0.007) 3.936 1.654 ( -0.169 3.933 -0.007) 3.936 1.654 ( 0.338 3.935 -0.007) 3.950 1.833 ( -0.750 -1.186 0.324) 1.440 1.833 ( -0.004 -1.125 0.324) 1.170 1.833 ( 0.004 1.125 0.324) 1.170 1.833 ( 0.750 1.186 0.324) 1.440 2.018 ( -0.890 -1.640 -0.060) 1.867 2.018 ( 0.693 -1.616 -0.060) 1.760 2.018 ( -0.693 1.616 -0.060) 1.760 2.018 ( 0.890 1.640 -0.060) 1.867 2.385 ( -8.952 -0.467 0.620) 8.986 2.385 ( -8.939 0.399 0.620) 8.969 2.385 ( 8.939 -0.399 0.620) 8.970 2.385 ( 8.952 0.467 0.620) 8.986 2.878 ( -0.430 -3.342 -1.132) 3.555 2.878 ( 0.429 -3.342 -1.132) 3.555 2.878 ( -0.429 3.343 -1.132) 3.555 2.878 ( 0.430 3.343 -1.132) 3.555 3.134 ( -0.871 -1.559 0.579) 1.877 3.134 ( 0.807 -1.550 0.579) 1.841 3.134 ( -0.807 1.550 0.579) 1.841 3.134 ( 0.871 1.559 0.579) 1.877 3.708 ( -2.347 -0.659 0.709) 2.539 3.708 ( -1.945 0.063 0.709) 2.071 3.708 ( 1.945 -0.063 0.709) 2.071 3.708 ( 2.347 0.659 0.709) 2.539 3.833 ( -1.013 -5.954 -0.763) 6.088 3.833 ( 0.809 -5.946 -0.763) 6.049 3.833 ( -0.809 5.946 -0.763) 6.049 3.833 ( 1.013 5.954 -0.763) 6.088 4.052 ( -2.220 -1.522 -0.009) 2.692 4.052 ( -0.591 -1.083 -0.009) 1.233 4.052 ( 0.591 1.083 -0.009) 1.233 4.052 ( 2.220 1.522 -0.009) 2.692 4.374 ( -2.064 -3.374 0.145) 3.958 4.374 ( 1.749 -3.329 0.145) 3.763 4.374 ( -1.749 3.329 0.145) 3.763 4.374 ( 2.064 3.374 0.145) 3.958 5.415 ( -0.513 -0.915 -0.100) 1.054 5.415 ( -0.240 -0.886 -0.100) 0.924 5.415 ( 0.240 0.886 -0.100) 0.924 5.415 ( 0.513 0.915 -0.100) 1.054 6.115 ( -0.087 -2.034 -0.001) 2.036 6.115 ( 0.039 -2.034 -0.001) 2.034 6.115 ( -0.039 2.034 -0.001) 2.034 6.115 ( 0.087 2.034 -0.001) 2.036 6.387 ( -0.756 -0.105 0.049) 0.765 6.387 ( -0.730 0.039 0.049) 0.733 6.387 ( 0.730 -0.039 0.049) 0.733 6.387 ( 0.756 0.105 0.049) 0.765 7.025 ( -0.155 -2.158 0.002) 2.164 7.025 ( 0.108 -2.158 0.002) 2.160 7.025 ( -0.108 2.158 0.002) 2.160 7.025 ( 0.155 2.158 0.002) 2.164 =================== 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 3/12960 10.0 69.551 116.421 65.739 0.000 0.000 -0.000 3/12960 20.0 15.336 36.385 13.892 0.000 0.000 -0.000 3/12960 30.0 6.820 16.850 6.027 0.000 0.000 -0.000 3/12960 40.0 4.077 9.989 3.559 0.000 0.000 -0.000 3/12960 50.0 2.840 6.871 2.462 0.000 0.000 -0.000 3/12960 60.0 2.165 5.184 1.869 0.000 0.000 -0.000 3/12960 70.0 1.747 4.154 1.505 0.000 0.000 -0.000 3/12960 80.0 1.466 3.467 1.260 0.000 0.000 -0.000 3/12960 90.0 1.264 2.979 1.085 0.000 0.000 -0.000 3/12960 100.0 1.113 2.615 0.954 0.000 0.000 -0.000 3/12960 110.0 0.995 2.333 0.852 0.000 0.000 -0.000 3/12960 120.0 0.900 2.108 0.771 0.000 0.000 -0.000 3/12960 130.0 0.822 1.924 0.704 0.000 0.000 -0.000 3/12960 140.0 0.757 1.771 0.648 0.000 0.000 -0.000 3/12960 150.0 0.702 1.640 0.600 0.000 0.000 -0.000 3/12960 160.0 0.654 1.529 0.560 0.000 0.000 -0.000 3/12960 170.0 0.613 1.432 0.524 0.000 0.000 -0.000 3/12960 180.0 0.577 1.347 0.493 0.000 0.000 -0.000 3/12960 190.0 0.545 1.271 0.466 0.000 0.000 -0.000 3/12960 200.0 0.516 1.204 0.441 0.000 0.000 -0.000 3/12960 210.0 0.490 1.144 0.419 0.000 0.000 -0.000 3/12960 220.0 0.467 1.090 0.399 0.000 0.000 -0.000 3/12960 230.0 0.446 1.040 0.381 0.000 0.000 -0.000 3/12960 240.0 0.427 0.995 0.365 0.000 0.000 -0.000 3/12960 250.0 0.409 0.954 0.349 0.000 0.000 -0.000 3/12960 260.0 0.393 0.916 0.336 0.000 0.000 -0.000 3/12960 270.0 0.378 0.881 0.323 0.000 0.000 -0.000 3/12960 280.0 0.364 0.849 0.311 0.000 0.000 -0.000 3/12960 290.0 0.351 0.819 0.300 0.000 0.000 -0.000 3/12960 300.0 0.339 0.791 0.290 0.000 0.000 -0.000 3/12960 310.0 0.328 0.765 0.280 0.000 0.000 -0.000 3/12960 320.0 0.318 0.741 0.271 0.000 0.000 -0.000 3/12960 330.0 0.308 0.718 0.263 0.000 0.000 -0.000 3/12960 340.0 0.299 0.696 0.255 0.000 0.000 -0.000 3/12960 350.0 0.290 0.676 0.248 0.000 0.000 -0.000 3/12960 360.0 0.282 0.657 0.241 0.000 0.000 -0.000 3/12960 370.0 0.274 0.639 0.234 0.000 0.000 -0.000 3/12960 380.0 0.267 0.622 0.228 0.000 0.000 -0.000 3/12960 390.0 0.260 0.606 0.222 0.000 0.000 -0.000 3/12960 400.0 0.253 0.590 0.216 0.000 0.000 -0.000 3/12960 410.0 0.247 0.576 0.211 0.000 0.000 -0.000 3/12960 420.0 0.241 0.562 0.206 0.000 0.000 -0.000 3/12960 430.0 0.235 0.549 0.201 0.000 0.000 -0.000 3/12960 440.0 0.230 0.536 0.196 0.000 0.000 -0.000 3/12960 450.0 0.225 0.524 0.192 0.000 0.000 -0.000 3/12960 460.0 0.220 0.513 0.188 0.000 0.000 -0.000 3/12960 470.0 0.215 0.502 0.184 0.000 0.000 -0.000 3/12960 480.0 0.211 0.491 0.180 0.000 0.000 -0.000 3/12960 490.0 0.206 0.481 0.176 0.000 0.000 -0.000 3/12960 500.0 0.202 0.471 0.173 0.000 0.000 -0.000 3/12960 510.0 0.198 0.462 0.169 0.000 0.000 -0.000 3/12960 520.0 0.194 0.453 0.166 0.000 0.000 -0.000 3/12960 530.0 0.191 0.445 0.163 0.000 0.000 -0.000 3/12960 540.0 0.187 0.436 0.160 0.000 0.000 -0.000 3/12960 550.0 0.184 0.428 0.157 0.000 0.000 -0.000 3/12960 560.0 0.180 0.421 0.154 0.000 0.000 -0.000 3/12960 570.0 0.177 0.413 0.151 0.000 0.000 -0.000 3/12960 580.0 0.174 0.406 0.149 0.000 0.000 -0.000 3/12960 590.0 0.171 0.399 0.146 0.000 0.000 -0.000 3/12960 600.0 0.168 0.392 0.144 0.000 0.000 -0.000 3/12960 610.0 0.165 0.386 0.141 0.000 0.000 -0.000 3/12960 620.0 0.163 0.380 0.139 0.000 0.000 -0.000 3/12960 630.0 0.160 0.374 0.137 0.000 0.000 -0.000 3/12960 640.0 0.158 0.368 0.135 0.000 0.000 -0.000 3/12960 650.0 0.155 0.362 0.133 0.000 0.000 -0.000 3/12960 660.0 0.153 0.357 0.131 0.000 0.000 -0.000 3/12960 670.0 0.151 0.351 0.129 0.000 0.000 -0.000 3/12960 680.0 0.148 0.346 0.127 0.000 0.000 -0.000 3/12960 690.0 0.146 0.341 0.125 0.000 0.000 -0.000 3/12960 700.0 0.144 0.336 0.123 0.000 0.000 -0.000 3/12960 710.0 0.142 0.331 0.121 0.000 0.000 -0.000 3/12960 720.0 0.140 0.327 0.120 0.000 0.000 -0.000 3/12960 730.0 0.138 0.322 0.118 0.000 0.000 -0.000 3/12960 740.0 0.136 0.318 0.116 0.000 0.000 -0.000 3/12960 750.0 0.134 0.314 0.115 0.000 0.000 -0.000 3/12960 760.0 0.133 0.310 0.113 0.000 0.000 -0.000 3/12960 770.0 0.131 0.306 0.112 0.000 0.000 -0.000 3/12960 780.0 0.129 0.302 0.110 0.000 0.000 -0.000 3/12960 790.0 0.128 0.298 0.109 0.000 0.000 -0.000 3/12960 800.0 0.126 0.294 0.108 0.000 0.000 -0.000 3/12960 810.0 0.125 0.290 0.106 0.000 0.000 -0.000 3/12960 820.0 0.123 0.287 0.105 0.000 0.000 -0.000 3/12960 830.0 0.122 0.283 0.104 0.000 0.000 -0.000 3/12960 840.0 0.120 0.280 0.103 0.000 0.000 -0.000 3/12960 850.0 0.119 0.277 0.101 0.000 0.000 -0.000 3/12960 860.0 0.117 0.274 0.100 0.000 0.000 -0.000 3/12960 870.0 0.116 0.270 0.099 0.000 0.000 -0.000 3/12960 880.0 0.115 0.267 0.098 0.000 0.000 -0.000 3/12960 890.0 0.113 0.264 0.097 0.000 0.000 -0.000 3/12960 900.0 0.112 0.261 0.096 0.000 0.000 -0.000 3/12960 910.0 0.111 0.258 0.095 0.000 0.000 -0.000 3/12960 920.0 0.110 0.256 0.094 0.000 0.000 -0.000 3/12960 930.0 0.108 0.253 0.093 0.000 0.000 -0.000 3/12960 940.0 0.107 0.250 0.092 0.000 0.000 -0.000 3/12960 950.0 0.106 0.248 0.091 0.000 0.000 -0.000 3/12960 960.0 0.105 0.245 0.090 0.000 0.000 -0.000 3/12960 970.0 0.104 0.242 0.089 0.000 0.000 -0.000 3/12960 980.0 0.103 0.240 0.088 0.000 0.000 -0.000 3/12960 990.0 0.102 0.238 0.087 0.000 0.000 -0.000 3/12960 1000.0 0.101 0.235 0.086 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m6123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|