----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:16:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.145030750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.278788770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.908210670000001 Atomic positions (fractional): *1 Sn 0.28112215754639 0.25000000000000 0.08874121025640 118.710 2 Sn 0.71887784245361 0.75000000000000 0.91125878974359 118.710 3 Sn 0.78112215754639 0.25000000000000 0.41125878974359 118.710 4 Sn 0.21887784245361 0.75000000000000 0.58874121025641 118.710 *5 Cl 0.09191738726143 0.25000000000000 0.85785355839593 35.453 6 Cl 0.90808261273857 0.75000000000000 0.14214644160407 35.453 7 Cl 0.59191738726143 0.25000000000000 0.64214644160407 35.453 8 Cl 0.40808261273857 0.75000000000000 0.35785355839593 35.453 *9 F 0.10789742067004 0.25000000000000 0.51709719606602 18.998 10 F 0.89210257932996 0.75000000000000 0.48290280393398 18.998 11 F 0.60789742067004 0.25000000000000 0.98290280393398 18.998 12 F 0.39210257932996 0.75000000000000 0.01709719606602 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.145030750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.278788770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.908210670000001 Atomic positions (fractional): *1 Sn 0.28112215754639 0.25000000000000 0.08874121025640 118.710 > 1 2 Sn 0.71887784245361 0.75000000000000 0.91125878974359 118.710 > 2 3 Sn 0.78112215754639 0.25000000000000 0.41125878974359 118.710 > 3 4 Sn 0.21887784245361 0.75000000000000 0.58874121025641 118.710 > 4 *5 Cl 0.09191738726143 0.25000000000000 0.85785355839593 35.453 > 5 6 Cl 0.90808261273857 0.75000000000000 0.14214644160407 35.453 > 6 7 Cl 0.59191738726143 0.25000000000000 0.64214644160407 35.453 > 7 8 Cl 0.40808261273857 0.75000000000000 0.35785355839593 35.453 > 8 *9 F 0.10789742067004 0.25000000000000 0.51709719606602 18.998 > 9 10 F 0.89210257932996 0.75000000000000 0.48290280393398 18.998 > 10 11 F 0.60789742067004 0.25000000000000 0.98290280393398 18.998 > 11 12 F 0.39210257932996 0.75000000000000 0.01709719606602 18.998 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.290061500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836366310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.816421340000002 Atomic positions (fractional): *1 Sn 0.14056107877319 0.08333333333333 0.04437060512820 118.710 > 1 2 Sn 0.64056107877319 0.08333333333333 0.04437060512820 118.710 > 1 3 Sn 0.14056107877319 0.41666666666667 0.04437060512820 118.710 > 1 4 Sn 0.64056107877319 0.41666666666667 0.04437060512820 118.710 > 1 5 Sn 0.14056107877319 0.75000000000000 0.04437060512820 118.710 > 1 6 Sn 0.64056107877319 0.75000000000000 0.04437060512820 118.710 > 1 7 Sn 0.14056107877319 0.08333333333333 0.54437060512820 118.710 > 1 8 Sn 0.64056107877319 0.08333333333333 0.54437060512820 118.710 > 1 9 Sn 0.14056107877319 0.41666666666667 0.54437060512820 118.710 > 1 10 Sn 0.64056107877319 0.41666666666667 0.54437060512820 118.710 > 1 11 Sn 0.14056107877319 0.75000000000000 0.54437060512820 118.710 > 1 12 Sn 0.64056107877319 0.75000000000000 0.54437060512820 118.710 > 1 13 Sn 0.35943892122681 0.25000000000000 0.45562939487180 118.710 > 2 14 Sn 0.85943892122681 0.25000000000000 0.45562939487180 118.710 > 2 15 Sn 0.35943892122681 0.58333333333333 0.45562939487180 118.710 > 2 16 Sn 0.85943892122681 0.58333333333333 0.45562939487180 118.710 > 2 17 Sn 0.35943892122681 0.91666666666667 0.45562939487180 118.710 > 2 18 Sn 0.85943892122681 0.91666666666667 0.45562939487180 118.710 > 2 19 Sn 0.35943892122681 0.25000000000000 0.95562939487180 118.710 > 2 20 Sn 0.85943892122681 0.25000000000000 0.95562939487180 118.710 > 2 21 Sn 0.35943892122681 0.58333333333333 0.95562939487180 118.710 > 2 22 Sn 0.85943892122681 0.58333333333333 0.95562939487180 118.710 > 2 23 Sn 0.35943892122681 0.91666666666667 0.95562939487180 118.710 > 2 24 Sn 0.85943892122681 0.91666666666667 0.95562939487180 118.710 > 2 25 Sn 0.39056107877319 0.08333333333333 0.20562939487180 118.710 > 3 26 Sn 0.89056107877319 0.08333333333333 0.20562939487180 118.710 > 3 27 Sn 0.39056107877319 0.41666666666667 0.20562939487180 118.710 > 3 28 Sn 0.89056107877319 0.41666666666667 0.20562939487180 118.710 > 3 29 Sn 0.39056107877319 0.75000000000000 0.20562939487180 118.710 > 3 30 Sn 0.89056107877319 0.75000000000000 0.20562939487180 118.710 > 3 31 Sn 0.39056107877319 0.08333333333333 0.70562939487180 118.710 > 3 32 Sn 0.89056107877319 0.08333333333333 0.70562939487180 118.710 > 3 33 Sn 0.39056107877319 0.41666666666667 0.70562939487180 118.710 > 3 34 Sn 0.89056107877319 0.41666666666667 0.70562939487180 118.710 > 3 35 Sn 0.39056107877319 0.75000000000000 0.70562939487180 118.710 > 3 36 Sn 0.89056107877319 0.75000000000000 0.70562939487180 118.710 > 3 37 Sn 0.10943892122681 0.25000000000000 0.29437060512820 118.710 > 4 38 Sn 0.60943892122681 0.25000000000000 0.29437060512820 118.710 > 4 39 Sn 0.10943892122681 0.58333333333333 0.29437060512820 118.710 > 4 40 Sn 0.60943892122681 0.58333333333333 0.29437060512820 118.710 > 4 41 Sn 0.10943892122681 0.91666666666667 0.29437060512820 118.710 > 4 42 Sn 0.60943892122681 0.91666666666667 0.29437060512820 118.710 > 4 43 Sn 0.10943892122681 0.25000000000000 0.79437060512820 118.710 > 4 44 Sn 0.60943892122681 0.25000000000000 0.79437060512820 118.710 > 4 45 Sn 0.10943892122681 0.58333333333333 0.79437060512820 118.710 > 4 46 Sn 0.60943892122681 0.58333333333333 0.79437060512820 118.710 > 4 47 Sn 0.10943892122681 0.91666666666667 0.79437060512820 118.710 > 4 48 Sn 0.60943892122681 0.91666666666667 0.79437060512820 118.710 > 4 *49 Cl 0.04595869363072 0.08333333333333 0.42892677919796 35.453 > 5 50 Cl 0.54595869363072 0.08333333333333 0.42892677919796 35.453 > 5 51 Cl 0.04595869363072 0.41666666666667 0.42892677919796 35.453 > 5 52 Cl 0.54595869363072 0.41666666666667 0.42892677919796 35.453 > 5 53 Cl 0.04595869363072 0.75000000000000 0.42892677919796 35.453 > 5 54 Cl 0.54595869363072 0.75000000000000 0.42892677919796 35.453 > 5 55 Cl 0.04595869363072 0.08333333333333 0.92892677919796 35.453 > 5 56 Cl 0.54595869363072 0.08333333333333 0.92892677919796 35.453 > 5 57 Cl 0.04595869363072 0.41666666666667 0.92892677919796 35.453 > 5 58 Cl 0.54595869363072 0.41666666666667 0.92892677919796 35.453 > 5 59 Cl 0.04595869363072 0.75000000000000 0.92892677919796 35.453 > 5 60 Cl 0.54595869363072 0.75000000000000 0.92892677919796 35.453 > 5 61 Cl 0.45404130636929 0.25000000000000 0.07107322080204 35.453 > 6 62 Cl 0.95404130636928 0.25000000000000 0.07107322080204 35.453 > 6 63 Cl 0.45404130636929 0.58333333333333 0.07107322080204 35.453 > 6 64 Cl 0.95404130636928 0.58333333333333 0.07107322080204 35.453 > 6 65 Cl 0.45404130636929 0.91666666666667 0.07107322080204 35.453 > 6 66 Cl 0.95404130636928 0.91666666666667 0.07107322080204 35.453 > 6 67 Cl 0.45404130636929 0.25000000000000 0.57107322080204 35.453 > 6 68 Cl 0.95404130636928 0.25000000000000 0.57107322080204 35.453 > 6 69 Cl 0.45404130636929 0.58333333333333 0.57107322080204 35.453 > 6 70 Cl 0.95404130636928 0.58333333333333 0.57107322080204 35.453 > 6 71 Cl 0.45404130636929 0.91666666666667 0.57107322080204 35.453 > 6 72 Cl 0.95404130636928 0.91666666666667 0.57107322080204 35.453 > 6 73 Cl 0.29595869363071 0.08333333333333 0.32107322080204 35.453 > 7 74 Cl 0.79595869363072 0.08333333333333 0.32107322080204 35.453 > 7 75 Cl 0.29595869363071 0.41666666666667 0.32107322080204 35.453 > 7 76 Cl 0.79595869363072 0.41666666666667 0.32107322080204 35.453 > 7 77 Cl 0.29595869363071 0.75000000000000 0.32107322080204 35.453 > 7 78 Cl 0.79595869363072 0.75000000000000 0.32107322080204 35.453 > 7 79 Cl 0.29595869363071 0.08333333333333 0.82107322080204 35.453 > 7 80 Cl 0.79595869363072 0.08333333333333 0.82107322080204 35.453 > 7 81 Cl 0.29595869363071 0.41666666666667 0.82107322080204 35.453 > 7 82 Cl 0.79595869363072 0.41666666666667 0.82107322080204 35.453 > 7 83 Cl 0.29595869363071 0.75000000000000 0.82107322080204 35.453 > 7 84 Cl 0.79595869363072 0.75000000000000 0.82107322080204 35.453 > 7 85 Cl 0.20404130636928 0.25000000000000 0.17892677919796 35.453 > 8 86 Cl 0.70404130636928 0.25000000000000 0.17892677919796 35.453 > 8 87 Cl 0.20404130636928 0.58333333333333 0.17892677919796 35.453 > 8 88 Cl 0.70404130636928 0.58333333333333 0.17892677919796 35.453 > 8 89 Cl 0.20404130636928 0.91666666666667 0.17892677919796 35.453 > 8 90 Cl 0.70404130636928 0.91666666666667 0.17892677919796 35.453 > 8 91 Cl 0.20404130636928 0.25000000000000 0.67892677919796 35.453 > 8 92 Cl 0.70404130636928 0.25000000000000 0.67892677919796 35.453 > 8 93 Cl 0.20404130636928 0.58333333333333 0.67892677919796 35.453 > 8 94 Cl 0.70404130636928 0.58333333333333 0.67892677919796 35.453 > 8 95 Cl 0.20404130636928 0.91666666666667 0.67892677919796 35.453 > 8 96 Cl 0.70404130636928 0.91666666666667 0.67892677919796 35.453 > 8 *97 F 0.05394871033502 0.08333333333333 0.25854859803301 18.998 > 9 98 F 0.55394871033502 0.08333333333333 0.25854859803301 18.998 > 9 99 F 0.05394871033502 0.41666666666667 0.25854859803301 18.998 > 9 100 F 0.55394871033502 0.41666666666667 0.25854859803301 18.998 > 9 101 F 0.05394871033502 0.75000000000000 0.25854859803301 18.998 > 9 102 F 0.55394871033502 0.75000000000000 0.25854859803301 18.998 > 9 103 F 0.05394871033502 0.08333333333333 0.75854859803301 18.998 > 9 104 F 0.55394871033502 0.08333333333333 0.75854859803301 18.998 > 9 105 F 0.05394871033502 0.41666666666667 0.75854859803301 18.998 > 9 106 F 0.55394871033502 0.41666666666667 0.75854859803301 18.998 > 9 107 F 0.05394871033502 0.75000000000000 0.75854859803301 18.998 > 9 108 F 0.55394871033502 0.75000000000000 0.75854859803301 18.998 > 9 109 F 0.44605128966498 0.25000000000000 0.24145140196699 18.998 > 10 110 F 0.94605128966498 0.25000000000000 0.24145140196699 18.998 > 10 111 F 0.44605128966498 0.58333333333333 0.24145140196699 18.998 > 10 112 F 0.94605128966498 0.58333333333333 0.24145140196699 18.998 > 10 113 F 0.44605128966498 0.91666666666667 0.24145140196699 18.998 > 10 114 F 0.94605128966498 0.91666666666667 0.24145140196699 18.998 > 10 115 F 0.44605128966498 0.25000000000000 0.74145140196699 18.998 > 10 116 F 0.94605128966498 0.25000000000000 0.74145140196699 18.998 > 10 117 F 0.44605128966498 0.58333333333333 0.74145140196699 18.998 > 10 118 F 0.94605128966498 0.58333333333333 0.74145140196699 18.998 > 10 119 F 0.44605128966498 0.91666666666667 0.74145140196699 18.998 > 10 120 F 0.94605128966498 0.91666666666667 0.74145140196699 18.998 > 10 121 F 0.30394871033502 0.08333333333333 0.49145140196699 18.998 > 11 122 F 0.80394871033502 0.08333333333333 0.49145140196699 18.998 > 11 123 F 0.30394871033502 0.41666666666667 0.49145140196699 18.998 > 11 124 F 0.80394871033502 0.41666666666667 0.49145140196699 18.998 > 11 125 F 0.30394871033502 0.75000000000000 0.49145140196699 18.998 > 11 126 F 0.80394871033502 0.75000000000000 0.49145140196699 18.998 > 11 127 F 0.30394871033502 0.08333333333333 0.99145140196699 18.998 > 11 128 F 0.80394871033502 0.08333333333333 0.99145140196699 18.998 > 11 129 F 0.30394871033502 0.41666666666667 0.99145140196699 18.998 > 11 130 F 0.80394871033502 0.41666666666667 0.99145140196699 18.998 > 11 131 F 0.30394871033502 0.75000000000000 0.99145140196699 18.998 > 11 132 F 0.80394871033502 0.75000000000000 0.99145140196699 18.998 > 11 133 F 0.19605128966498 0.25000000000000 0.00854859803301 18.998 > 12 134 F 0.69605128966498 0.25000000000000 0.00854859803301 18.998 > 12 135 F 0.19605128966498 0.58333333333333 0.00854859803301 18.998 > 12 136 F 0.69605128966498 0.58333333333333 0.00854859803301 18.998 > 12 137 F 0.19605128966498 0.91666666666667 0.00854859803301 18.998 > 12 138 F 0.69605128966498 0.91666666666667 0.00854859803301 18.998 > 12 139 F 0.19605128966498 0.25000000000000 0.50854859803301 18.998 > 12 140 F 0.69605128966498 0.25000000000000 0.50854859803301 18.998 > 12 141 F 0.19605128966498 0.58333333333333 0.50854859803301 18.998 > 12 142 F 0.69605128966498 0.58333333333333 0.50854859803301 18.998 > 12 143 F 0.19605128966498 0.91666666666667 0.50854859803301 18.998 > 12 144 F 0.69605128966498 0.91666666666667 0.50854859803301 18.998 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2583546 0.0000000 0.0000000 0.0000000 4.2906369 0.0000000 0.0000000 0.0000000 4.5388088 -------------------------- Born effective charges -------------------------- 1 Sn 3.2616099 0.0000000 -0.1675623 0.0000000 3.6729356 0.0000000 0.0722094 0.0000000 3.0359208 2 Sn 3.2616099 0.0000000 -0.1675623 0.0000000 3.6729356 0.0000000 0.0722094 0.0000000 3.0359208 3 Sn 3.2616099 0.0000000 0.1675623 0.0000000 3.6729356 0.0000000 -0.0722094 0.0000000 3.0359208 4 Sn 3.2616099 0.0000000 0.1675623 0.0000000 3.6729356 0.0000000 -0.0722094 0.0000000 3.0359208 5 Cl -1.3961445 0.0000000 -0.4118400 0.0000000 -1.2296651 0.0000000 -0.3475739 0.0000000 -2.1301019 6 Cl -1.3961445 0.0000000 -0.4118400 0.0000000 -1.2296651 0.0000000 -0.3475739 0.0000000 -2.1301019 7 Cl -1.3961445 0.0000000 0.4118400 0.0000000 -1.2296651 0.0000000 0.3475739 0.0000000 -2.1301019 8 Cl -1.3961445 0.0000000 0.4118400 0.0000000 -1.2296651 0.0000000 0.3475739 0.0000000 -2.1301019 9 F -1.8654653 0.0000000 -0.9072584 0.0000000 -2.4432704 0.0000000 -0.5659475 0.0000000 -0.9058189 10 F -1.8654653 0.0000000 -0.9072584 0.0000000 -2.4432704 0.0000000 -0.5659475 0.0000000 -0.9058189 11 F -1.8654653 0.0000000 0.9072584 0.0000000 -2.4432704 0.0000000 0.5659475 0.0000000 -0.9058189 12 F -1.8654653 0.0000000 0.9072584 0.0000000 -2.4432704 0.0000000 0.5659475 0.0000000 -0.9058189 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.521 Solver_block: 200 / 240 - Time: 1.549 Solver_block: 240 / 240 - Time: 0.699 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.793 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), 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 06:17:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:17:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.145030750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.278788770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.908210670000001 Atomic positions (fractional): 1 Sn 0.28112215754639 0.25000000000000 0.08874121025640 118.710 2 Sn 0.71887784245361 0.75000000000000 0.91125878974359 118.710 3 Sn 0.78112215754639 0.25000000000000 0.41125878974359 118.710 4 Sn 0.21887784245361 0.75000000000000 0.58874121025641 118.710 5 Cl 0.09191738726143 0.25000000000000 0.85785355839593 35.453 6 Cl 0.90808261273857 0.75000000000000 0.14214644160407 35.453 7 Cl 0.59191738726143 0.25000000000000 0.64214644160407 35.453 8 Cl 0.40808261273857 0.75000000000000 0.35785355839593 35.453 9 F 0.10789742067004 0.25000000000000 0.51709719606602 18.998 10 F 0.89210257932996 0.75000000000000 0.48290280393398 18.998 11 F 0.60789742067004 0.25000000000000 0.98290280393398 18.998 12 F 0.39210257932996 0.75000000000000 0.01709719606602 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.290061500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836366310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.816421340000002 Atomic positions (fractional): 1 Sn 0.14056107877319 0.08333333333333 0.04437060512820 118.710 > 1 2 Sn 0.64056107877319 0.08333333333333 0.04437060512820 118.710 > 1 3 Sn 0.14056107877319 0.41666666666667 0.04437060512820 118.710 > 1 4 Sn 0.64056107877319 0.41666666666667 0.04437060512820 118.710 > 1 5 Sn 0.14056107877319 0.75000000000000 0.04437060512820 118.710 > 1 6 Sn 0.64056107877319 0.75000000000000 0.04437060512820 118.710 > 1 7 Sn 0.14056107877319 0.08333333333333 0.54437060512820 118.710 > 1 8 Sn 0.64056107877319 0.08333333333333 0.54437060512820 118.710 > 1 9 Sn 0.14056107877319 0.41666666666667 0.54437060512820 118.710 > 1 10 Sn 0.64056107877319 0.41666666666667 0.54437060512820 118.710 > 1 11 Sn 0.14056107877319 0.75000000000000 0.54437060512820 118.710 > 1 12 Sn 0.64056107877319 0.75000000000000 0.54437060512820 118.710 > 1 13 Sn 0.35943892122681 0.25000000000000 0.45562939487180 118.710 > 13 14 Sn 0.85943892122681 0.25000000000000 0.45562939487180 118.710 > 13 15 Sn 0.35943892122681 0.58333333333333 0.45562939487180 118.710 > 13 16 Sn 0.85943892122681 0.58333333333333 0.45562939487180 118.710 > 13 17 Sn 0.35943892122681 0.91666666666667 0.45562939487180 118.710 > 13 18 Sn 0.85943892122681 0.91666666666667 0.45562939487180 118.710 > 13 19 Sn 0.35943892122681 0.25000000000000 0.95562939487180 118.710 > 13 20 Sn 0.85943892122681 0.25000000000000 0.95562939487180 118.710 > 13 21 Sn 0.35943892122681 0.58333333333333 0.95562939487180 118.710 > 13 22 Sn 0.85943892122681 0.58333333333333 0.95562939487180 118.710 > 13 23 Sn 0.35943892122681 0.91666666666667 0.95562939487180 118.710 > 13 24 Sn 0.85943892122681 0.91666666666667 0.95562939487180 118.710 > 13 25 Sn 0.39056107877319 0.08333333333333 0.20562939487180 118.710 > 25 26 Sn 0.89056107877319 0.08333333333333 0.20562939487180 118.710 > 25 27 Sn 0.39056107877319 0.41666666666667 0.20562939487180 118.710 > 25 28 Sn 0.89056107877319 0.41666666666667 0.20562939487180 118.710 > 25 29 Sn 0.39056107877319 0.75000000000000 0.20562939487180 118.710 > 25 30 Sn 0.89056107877319 0.75000000000000 0.20562939487180 118.710 > 25 31 Sn 0.39056107877319 0.08333333333333 0.70562939487180 118.710 > 25 32 Sn 0.89056107877319 0.08333333333333 0.70562939487180 118.710 > 25 33 Sn 0.39056107877319 0.41666666666667 0.70562939487180 118.710 > 25 34 Sn 0.89056107877319 0.41666666666667 0.70562939487180 118.710 > 25 35 Sn 0.39056107877319 0.75000000000000 0.70562939487180 118.710 > 25 36 Sn 0.89056107877319 0.75000000000000 0.70562939487180 118.710 > 25 37 Sn 0.10943892122681 0.25000000000000 0.29437060512820 118.710 > 37 38 Sn 0.60943892122681 0.25000000000000 0.29437060512820 118.710 > 37 39 Sn 0.10943892122681 0.58333333333333 0.29437060512820 118.710 > 37 40 Sn 0.60943892122681 0.58333333333333 0.29437060512820 118.710 > 37 41 Sn 0.10943892122681 0.91666666666667 0.29437060512820 118.710 > 37 42 Sn 0.60943892122681 0.91666666666667 0.29437060512820 118.710 > 37 43 Sn 0.10943892122681 0.25000000000000 0.79437060512820 118.710 > 37 44 Sn 0.60943892122681 0.25000000000000 0.79437060512820 118.710 > 37 45 Sn 0.10943892122681 0.58333333333333 0.79437060512820 118.710 > 37 46 Sn 0.60943892122681 0.58333333333333 0.79437060512820 118.710 > 37 47 Sn 0.10943892122681 0.91666666666667 0.79437060512820 118.710 > 37 48 Sn 0.60943892122681 0.91666666666667 0.79437060512820 118.710 > 37 49 Cl 0.04595869363072 0.08333333333333 0.42892677919796 35.453 > 49 50 Cl 0.54595869363072 0.08333333333333 0.42892677919796 35.453 > 49 51 Cl 0.04595869363072 0.41666666666667 0.42892677919796 35.453 > 49 52 Cl 0.54595869363072 0.41666666666667 0.42892677919796 35.453 > 49 53 Cl 0.04595869363072 0.75000000000000 0.42892677919796 35.453 > 49 54 Cl 0.54595869363072 0.75000000000000 0.42892677919796 35.453 > 49 55 Cl 0.04595869363072 0.08333333333333 0.92892677919796 35.453 > 49 56 Cl 0.54595869363072 0.08333333333333 0.92892677919796 35.453 > 49 57 Cl 0.04595869363072 0.41666666666667 0.92892677919796 35.453 > 49 58 Cl 0.54595869363072 0.41666666666667 0.92892677919796 35.453 > 49 59 Cl 0.04595869363072 0.75000000000000 0.92892677919796 35.453 > 49 60 Cl 0.54595869363072 0.75000000000000 0.92892677919796 35.453 > 49 61 Cl 0.45404130636929 0.25000000000000 0.07107322080204 35.453 > 61 62 Cl 0.95404130636928 0.25000000000000 0.07107322080204 35.453 > 61 63 Cl 0.45404130636929 0.58333333333333 0.07107322080204 35.453 > 61 64 Cl 0.95404130636928 0.58333333333333 0.07107322080204 35.453 > 61 65 Cl 0.45404130636929 0.91666666666667 0.07107322080204 35.453 > 61 66 Cl 0.95404130636928 0.91666666666667 0.07107322080204 35.453 > 61 67 Cl 0.45404130636929 0.25000000000000 0.57107322080204 35.453 > 61 68 Cl 0.95404130636928 0.25000000000000 0.57107322080204 35.453 > 61 69 Cl 0.45404130636929 0.58333333333333 0.57107322080204 35.453 > 61 70 Cl 0.95404130636928 0.58333333333333 0.57107322080204 35.453 > 61 71 Cl 0.45404130636929 0.91666666666667 0.57107322080204 35.453 > 61 72 Cl 0.95404130636928 0.91666666666667 0.57107322080204 35.453 > 61 73 Cl 0.29595869363071 0.08333333333333 0.32107322080204 35.453 > 73 74 Cl 0.79595869363072 0.08333333333333 0.32107322080204 35.453 > 73 75 Cl 0.29595869363071 0.41666666666667 0.32107322080204 35.453 > 73 76 Cl 0.79595869363072 0.41666666666667 0.32107322080204 35.453 > 73 77 Cl 0.29595869363071 0.75000000000000 0.32107322080204 35.453 > 73 78 Cl 0.79595869363072 0.75000000000000 0.32107322080204 35.453 > 73 79 Cl 0.29595869363071 0.08333333333333 0.82107322080204 35.453 > 73 80 Cl 0.79595869363072 0.08333333333333 0.82107322080204 35.453 > 73 81 Cl 0.29595869363071 0.41666666666667 0.82107322080204 35.453 > 73 82 Cl 0.79595869363072 0.41666666666667 0.82107322080204 35.453 > 73 83 Cl 0.29595869363071 0.75000000000000 0.82107322080204 35.453 > 73 84 Cl 0.79595869363072 0.75000000000000 0.82107322080204 35.453 > 73 85 Cl 0.20404130636928 0.25000000000000 0.17892677919796 35.453 > 85 86 Cl 0.70404130636928 0.25000000000000 0.17892677919796 35.453 > 85 87 Cl 0.20404130636928 0.58333333333333 0.17892677919796 35.453 > 85 88 Cl 0.70404130636928 0.58333333333333 0.17892677919796 35.453 > 85 89 Cl 0.20404130636928 0.91666666666667 0.17892677919796 35.453 > 85 90 Cl 0.70404130636928 0.91666666666667 0.17892677919796 35.453 > 85 91 Cl 0.20404130636928 0.25000000000000 0.67892677919796 35.453 > 85 92 Cl 0.70404130636928 0.25000000000000 0.67892677919796 35.453 > 85 93 Cl 0.20404130636928 0.58333333333333 0.67892677919796 35.453 > 85 94 Cl 0.70404130636928 0.58333333333333 0.67892677919796 35.453 > 85 95 Cl 0.20404130636928 0.91666666666667 0.67892677919796 35.453 > 85 96 Cl 0.70404130636928 0.91666666666667 0.67892677919796 35.453 > 85 97 F 0.05394871033502 0.08333333333333 0.25854859803301 18.998 > 97 98 F 0.55394871033502 0.08333333333333 0.25854859803301 18.998 > 97 99 F 0.05394871033502 0.41666666666667 0.25854859803301 18.998 > 97 100 F 0.55394871033502 0.41666666666667 0.25854859803301 18.998 > 97 101 F 0.05394871033502 0.75000000000000 0.25854859803301 18.998 > 97 102 F 0.55394871033502 0.75000000000000 0.25854859803301 18.998 > 97 103 F 0.05394871033502 0.08333333333333 0.75854859803301 18.998 > 97 104 F 0.55394871033502 0.08333333333333 0.75854859803301 18.998 > 97 105 F 0.05394871033502 0.41666666666667 0.75854859803301 18.998 > 97 106 F 0.55394871033502 0.41666666666667 0.75854859803301 18.998 > 97 107 F 0.05394871033502 0.75000000000000 0.75854859803301 18.998 > 97 108 F 0.55394871033502 0.75000000000000 0.75854859803301 18.998 > 97 109 F 0.44605128966498 0.25000000000000 0.24145140196699 18.998 > 109 110 F 0.94605128966498 0.25000000000000 0.24145140196699 18.998 > 109 111 F 0.44605128966498 0.58333333333333 0.24145140196699 18.998 > 109 112 F 0.94605128966498 0.58333333333333 0.24145140196699 18.998 > 109 113 F 0.44605128966498 0.91666666666667 0.24145140196699 18.998 > 109 114 F 0.94605128966498 0.91666666666667 0.24145140196699 18.998 > 109 115 F 0.44605128966498 0.25000000000000 0.74145140196699 18.998 > 109 116 F 0.94605128966498 0.25000000000000 0.74145140196699 18.998 > 109 117 F 0.44605128966498 0.58333333333333 0.74145140196699 18.998 > 109 118 F 0.94605128966498 0.58333333333333 0.74145140196699 18.998 > 109 119 F 0.44605128966498 0.91666666666667 0.74145140196699 18.998 > 109 120 F 0.94605128966498 0.91666666666667 0.74145140196699 18.998 > 109 121 F 0.30394871033502 0.08333333333333 0.49145140196699 18.998 > 121 122 F 0.80394871033502 0.08333333333333 0.49145140196699 18.998 > 121 123 F 0.30394871033502 0.41666666666667 0.49145140196699 18.998 > 121 124 F 0.80394871033502 0.41666666666667 0.49145140196699 18.998 > 121 125 F 0.30394871033502 0.75000000000000 0.49145140196699 18.998 > 121 126 F 0.80394871033502 0.75000000000000 0.49145140196699 18.998 > 121 127 F 0.30394871033502 0.08333333333333 0.99145140196699 18.998 > 121 128 F 0.80394871033502 0.08333333333333 0.99145140196699 18.998 > 121 129 F 0.30394871033502 0.41666666666667 0.99145140196699 18.998 > 121 130 F 0.80394871033502 0.41666666666667 0.99145140196699 18.998 > 121 131 F 0.30394871033502 0.75000000000000 0.99145140196699 18.998 > 121 132 F 0.80394871033502 0.75000000000000 0.99145140196699 18.998 > 121 133 F 0.19605128966498 0.25000000000000 0.00854859803301 18.998 > 133 134 F 0.69605128966498 0.25000000000000 0.00854859803301 18.998 > 133 135 F 0.19605128966498 0.58333333333333 0.00854859803301 18.998 > 133 136 F 0.69605128966498 0.58333333333333 0.00854859803301 18.998 > 133 137 F 0.19605128966498 0.91666666666667 0.00854859803301 18.998 > 133 138 F 0.69605128966498 0.91666666666667 0.00854859803301 18.998 > 133 139 F 0.19605128966498 0.25000000000000 0.50854859803301 18.998 > 133 140 F 0.69605128966498 0.25000000000000 0.50854859803301 18.998 > 133 141 F 0.19605128966498 0.58333333333333 0.50854859803301 18.998 > 133 142 F 0.69605128966498 0.58333333333333 0.50854859803301 18.998 > 133 143 F 0.19605128966498 0.91666666666667 0.50854859803301 18.998 > 133 144 F 0.69605128966498 0.91666666666667 0.50854859803301 18.998 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2583546 0.0000000 0.0000000 0.0000000 4.2906369 0.0000000 0.0000000 0.0000000 4.5388088 -------------------------- Born effective charges -------------------------- 1 Sn 3.2616099 0.0000000 -0.1675623 0.0000000 3.6729356 0.0000000 0.0722094 0.0000000 3.0359208 2 Sn 3.2616099 0.0000000 -0.1675623 0.0000000 3.6729356 0.0000000 0.0722094 0.0000000 3.0359208 3 Sn 3.2616099 0.0000000 0.1675623 0.0000000 3.6729356 0.0000000 -0.0722094 0.0000000 3.0359208 4 Sn 3.2616099 0.0000000 0.1675623 0.0000000 3.6729356 0.0000000 -0.0722094 0.0000000 3.0359208 5 Cl -1.3961445 0.0000000 -0.4118400 0.0000000 -1.2296651 0.0000000 -0.3475739 0.0000000 -2.1301019 6 Cl -1.3961445 0.0000000 -0.4118400 0.0000000 -1.2296651 0.0000000 -0.3475739 0.0000000 -2.1301019 7 Cl -1.3961445 0.0000000 0.4118400 0.0000000 -1.2296651 0.0000000 0.3475739 0.0000000 -2.1301019 8 Cl -1.3961445 0.0000000 0.4118400 0.0000000 -1.2296651 0.0000000 0.3475739 0.0000000 -2.1301019 9 F -1.8654653 0.0000000 -0.9072584 0.0000000 -2.4432704 0.0000000 -0.5659475 0.0000000 -0.9058189 10 F -1.8654653 0.0000000 -0.9072584 0.0000000 -2.4432704 0.0000000 -0.5659475 0.0000000 -0.9058189 11 F -1.8654653 0.0000000 0.9072584 0.0000000 -2.4432704 0.0000000 0.5659475 0.0000000 -0.9058189 12 F -1.8654653 0.0000000 0.9072584 0.0000000 -2.4432704 0.0000000 0.5659475 0.0000000 -0.9058189 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): 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 06:17:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:17:22]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.145030750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.278788770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.908210670000001 Atomic positions (fractional): 1 Sn 0.28112215754639 0.25000000000000 0.08874121025640 118.710 2 Sn 0.71887784245361 0.75000000000000 0.91125878974359 118.710 3 Sn 0.78112215754639 0.25000000000000 0.41125878974359 118.710 4 Sn 0.21887784245361 0.75000000000000 0.58874121025641 118.710 5 Cl 0.09191738726143 0.25000000000000 0.85785355839593 35.453 6 Cl 0.90808261273857 0.75000000000000 0.14214644160407 35.453 7 Cl 0.59191738726143 0.25000000000000 0.64214644160407 35.453 8 Cl 0.40808261273857 0.75000000000000 0.35785355839593 35.453 9 F 0.10789742067004 0.25000000000000 0.51709719606602 18.998 10 F 0.89210257932996 0.75000000000000 0.48290280393398 18.998 11 F 0.60789742067004 0.25000000000000 0.98290280393398 18.998 12 F 0.39210257932996 0.75000000000000 0.01709719606602 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.290061500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.836366310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.816421340000002 Atomic positions (fractional): 1 Sn 0.14056107877319 0.08333333333333 0.04437060512820 118.710 > 1 2 Sn 0.64056107877319 0.08333333333333 0.04437060512820 118.710 > 1 3 Sn 0.14056107877319 0.41666666666667 0.04437060512820 118.710 > 1 4 Sn 0.64056107877319 0.41666666666667 0.04437060512820 118.710 > 1 5 Sn 0.14056107877319 0.75000000000000 0.04437060512820 118.710 > 1 6 Sn 0.64056107877319 0.75000000000000 0.04437060512820 118.710 > 1 7 Sn 0.14056107877319 0.08333333333333 0.54437060512820 118.710 > 1 8 Sn 0.64056107877319 0.08333333333333 0.54437060512820 118.710 > 1 9 Sn 0.14056107877319 0.41666666666667 0.54437060512820 118.710 > 1 10 Sn 0.64056107877319 0.41666666666667 0.54437060512820 118.710 > 1 11 Sn 0.14056107877319 0.75000000000000 0.54437060512820 118.710 > 1 12 Sn 0.64056107877319 0.75000000000000 0.54437060512820 118.710 > 1 13 Sn 0.35943892122681 0.25000000000000 0.45562939487180 118.710 > 13 14 Sn 0.85943892122681 0.25000000000000 0.45562939487180 118.710 > 13 15 Sn 0.35943892122681 0.58333333333333 0.45562939487180 118.710 > 13 16 Sn 0.85943892122681 0.58333333333333 0.45562939487180 118.710 > 13 17 Sn 0.35943892122681 0.91666666666667 0.45562939487180 118.710 > 13 18 Sn 0.85943892122681 0.91666666666667 0.45562939487180 118.710 > 13 19 Sn 0.35943892122681 0.25000000000000 0.95562939487180 118.710 > 13 20 Sn 0.85943892122681 0.25000000000000 0.95562939487180 118.710 > 13 21 Sn 0.35943892122681 0.58333333333333 0.95562939487180 118.710 > 13 22 Sn 0.85943892122681 0.58333333333333 0.95562939487180 118.710 > 13 23 Sn 0.35943892122681 0.91666666666667 0.95562939487180 118.710 > 13 24 Sn 0.85943892122681 0.91666666666667 0.95562939487180 118.710 > 13 25 Sn 0.39056107877319 0.08333333333333 0.20562939487180 118.710 > 25 26 Sn 0.89056107877319 0.08333333333333 0.20562939487180 118.710 > 25 27 Sn 0.39056107877319 0.41666666666667 0.20562939487180 118.710 > 25 28 Sn 0.89056107877319 0.41666666666667 0.20562939487180 118.710 > 25 29 Sn 0.39056107877319 0.75000000000000 0.20562939487180 118.710 > 25 30 Sn 0.89056107877319 0.75000000000000 0.20562939487180 118.710 > 25 31 Sn 0.39056107877319 0.08333333333333 0.70562939487180 118.710 > 25 32 Sn 0.89056107877319 0.08333333333333 0.70562939487180 118.710 > 25 33 Sn 0.39056107877319 0.41666666666667 0.70562939487180 118.710 > 25 34 Sn 0.89056107877319 0.41666666666667 0.70562939487180 118.710 > 25 35 Sn 0.39056107877319 0.75000000000000 0.70562939487180 118.710 > 25 36 Sn 0.89056107877319 0.75000000000000 0.70562939487180 118.710 > 25 37 Sn 0.10943892122681 0.25000000000000 0.29437060512820 118.710 > 37 38 Sn 0.60943892122681 0.25000000000000 0.29437060512820 118.710 > 37 39 Sn 0.10943892122681 0.58333333333333 0.29437060512820 118.710 > 37 40 Sn 0.60943892122681 0.58333333333333 0.29437060512820 118.710 > 37 41 Sn 0.10943892122681 0.91666666666667 0.29437060512820 118.710 > 37 42 Sn 0.60943892122681 0.91666666666667 0.29437060512820 118.710 > 37 43 Sn 0.10943892122681 0.25000000000000 0.79437060512820 118.710 > 37 44 Sn 0.60943892122681 0.25000000000000 0.79437060512820 118.710 > 37 45 Sn 0.10943892122681 0.58333333333333 0.79437060512820 118.710 > 37 46 Sn 0.60943892122681 0.58333333333333 0.79437060512820 118.710 > 37 47 Sn 0.10943892122681 0.91666666666667 0.79437060512820 118.710 > 37 48 Sn 0.60943892122681 0.91666666666667 0.79437060512820 118.710 > 37 49 Cl 0.04595869363072 0.08333333333333 0.42892677919796 35.453 > 49 50 Cl 0.54595869363072 0.08333333333333 0.42892677919796 35.453 > 49 51 Cl 0.04595869363072 0.41666666666667 0.42892677919796 35.453 > 49 52 Cl 0.54595869363072 0.41666666666667 0.42892677919796 35.453 > 49 53 Cl 0.04595869363072 0.75000000000000 0.42892677919796 35.453 > 49 54 Cl 0.54595869363072 0.75000000000000 0.42892677919796 35.453 > 49 55 Cl 0.04595869363072 0.08333333333333 0.92892677919796 35.453 > 49 56 Cl 0.54595869363072 0.08333333333333 0.92892677919796 35.453 > 49 57 Cl 0.04595869363072 0.41666666666667 0.92892677919796 35.453 > 49 58 Cl 0.54595869363072 0.41666666666667 0.92892677919796 35.453 > 49 59 Cl 0.04595869363072 0.75000000000000 0.92892677919796 35.453 > 49 60 Cl 0.54595869363072 0.75000000000000 0.92892677919796 35.453 > 49 61 Cl 0.45404130636929 0.25000000000000 0.07107322080204 35.453 > 61 62 Cl 0.95404130636928 0.25000000000000 0.07107322080204 35.453 > 61 63 Cl 0.45404130636929 0.58333333333333 0.07107322080204 35.453 > 61 64 Cl 0.95404130636928 0.58333333333333 0.07107322080204 35.453 > 61 65 Cl 0.45404130636929 0.91666666666667 0.07107322080204 35.453 > 61 66 Cl 0.95404130636928 0.91666666666667 0.07107322080204 35.453 > 61 67 Cl 0.45404130636929 0.25000000000000 0.57107322080204 35.453 > 61 68 Cl 0.95404130636928 0.25000000000000 0.57107322080204 35.453 > 61 69 Cl 0.45404130636929 0.58333333333333 0.57107322080204 35.453 > 61 70 Cl 0.95404130636928 0.58333333333333 0.57107322080204 35.453 > 61 71 Cl 0.45404130636929 0.91666666666667 0.57107322080204 35.453 > 61 72 Cl 0.95404130636928 0.91666666666667 0.57107322080204 35.453 > 61 73 Cl 0.29595869363071 0.08333333333333 0.32107322080204 35.453 > 73 74 Cl 0.79595869363072 0.08333333333333 0.32107322080204 35.453 > 73 75 Cl 0.29595869363071 0.41666666666667 0.32107322080204 35.453 > 73 76 Cl 0.79595869363072 0.41666666666667 0.32107322080204 35.453 > 73 77 Cl 0.29595869363071 0.75000000000000 0.32107322080204 35.453 > 73 78 Cl 0.79595869363072 0.75000000000000 0.32107322080204 35.453 > 73 79 Cl 0.29595869363071 0.08333333333333 0.82107322080204 35.453 > 73 80 Cl 0.79595869363072 0.08333333333333 0.82107322080204 35.453 > 73 81 Cl 0.29595869363071 0.41666666666667 0.82107322080204 35.453 > 73 82 Cl 0.79595869363072 0.41666666666667 0.82107322080204 35.453 > 73 83 Cl 0.29595869363071 0.75000000000000 0.82107322080204 35.453 > 73 84 Cl 0.79595869363072 0.75000000000000 0.82107322080204 35.453 > 73 85 Cl 0.20404130636928 0.25000000000000 0.17892677919796 35.453 > 85 86 Cl 0.70404130636928 0.25000000000000 0.17892677919796 35.453 > 85 87 Cl 0.20404130636928 0.58333333333333 0.17892677919796 35.453 > 85 88 Cl 0.70404130636928 0.58333333333333 0.17892677919796 35.453 > 85 89 Cl 0.20404130636928 0.91666666666667 0.17892677919796 35.453 > 85 90 Cl 0.70404130636928 0.91666666666667 0.17892677919796 35.453 > 85 91 Cl 0.20404130636928 0.25000000000000 0.67892677919796 35.453 > 85 92 Cl 0.70404130636928 0.25000000000000 0.67892677919796 35.453 > 85 93 Cl 0.20404130636928 0.58333333333333 0.67892677919796 35.453 > 85 94 Cl 0.70404130636928 0.58333333333333 0.67892677919796 35.453 > 85 95 Cl 0.20404130636928 0.91666666666667 0.67892677919796 35.453 > 85 96 Cl 0.70404130636928 0.91666666666667 0.67892677919796 35.453 > 85 97 F 0.05394871033502 0.08333333333333 0.25854859803301 18.998 > 97 98 F 0.55394871033502 0.08333333333333 0.25854859803301 18.998 > 97 99 F 0.05394871033502 0.41666666666667 0.25854859803301 18.998 > 97 100 F 0.55394871033502 0.41666666666667 0.25854859803301 18.998 > 97 101 F 0.05394871033502 0.75000000000000 0.25854859803301 18.998 > 97 102 F 0.55394871033502 0.75000000000000 0.25854859803301 18.998 > 97 103 F 0.05394871033502 0.08333333333333 0.75854859803301 18.998 > 97 104 F 0.55394871033502 0.08333333333333 0.75854859803301 18.998 > 97 105 F 0.05394871033502 0.41666666666667 0.75854859803301 18.998 > 97 106 F 0.55394871033502 0.41666666666667 0.75854859803301 18.998 > 97 107 F 0.05394871033502 0.75000000000000 0.75854859803301 18.998 > 97 108 F 0.55394871033502 0.75000000000000 0.75854859803301 18.998 > 97 109 F 0.44605128966498 0.25000000000000 0.24145140196699 18.998 > 109 110 F 0.94605128966498 0.25000000000000 0.24145140196699 18.998 > 109 111 F 0.44605128966498 0.58333333333333 0.24145140196699 18.998 > 109 112 F 0.94605128966498 0.58333333333333 0.24145140196699 18.998 > 109 113 F 0.44605128966498 0.91666666666667 0.24145140196699 18.998 > 109 114 F 0.94605128966498 0.91666666666667 0.24145140196699 18.998 > 109 115 F 0.44605128966498 0.25000000000000 0.74145140196699 18.998 > 109 116 F 0.94605128966498 0.25000000000000 0.74145140196699 18.998 > 109 117 F 0.44605128966498 0.58333333333333 0.74145140196699 18.998 > 109 118 F 0.94605128966498 0.58333333333333 0.74145140196699 18.998 > 109 119 F 0.44605128966498 0.91666666666667 0.74145140196699 18.998 > 109 120 F 0.94605128966498 0.91666666666667 0.74145140196699 18.998 > 109 121 F 0.30394871033502 0.08333333333333 0.49145140196699 18.998 > 121 122 F 0.80394871033502 0.08333333333333 0.49145140196699 18.998 > 121 123 F 0.30394871033502 0.41666666666667 0.49145140196699 18.998 > 121 124 F 0.80394871033502 0.41666666666667 0.49145140196699 18.998 > 121 125 F 0.30394871033502 0.75000000000000 0.49145140196699 18.998 > 121 126 F 0.80394871033502 0.75000000000000 0.49145140196699 18.998 > 121 127 F 0.30394871033502 0.08333333333333 0.99145140196699 18.998 > 121 128 F 0.80394871033502 0.08333333333333 0.99145140196699 18.998 > 121 129 F 0.30394871033502 0.41666666666667 0.99145140196699 18.998 > 121 130 F 0.80394871033502 0.41666666666667 0.99145140196699 18.998 > 121 131 F 0.30394871033502 0.75000000000000 0.99145140196699 18.998 > 121 132 F 0.80394871033502 0.75000000000000 0.99145140196699 18.998 > 121 133 F 0.19605128966498 0.25000000000000 0.00854859803301 18.998 > 133 134 F 0.69605128966498 0.25000000000000 0.00854859803301 18.998 > 133 135 F 0.19605128966498 0.58333333333333 0.00854859803301 18.998 > 133 136 F 0.69605128966498 0.58333333333333 0.00854859803301 18.998 > 133 137 F 0.19605128966498 0.91666666666667 0.00854859803301 18.998 > 133 138 F 0.69605128966498 0.91666666666667 0.00854859803301 18.998 > 133 139 F 0.19605128966498 0.25000000000000 0.50854859803301 18.998 > 133 140 F 0.69605128966498 0.25000000000000 0.50854859803301 18.998 > 133 141 F 0.19605128966498 0.58333333333333 0.50854859803301 18.998 > 133 142 F 0.69605128966498 0.58333333333333 0.50854859803301 18.998 > 133 143 F 0.19605128966498 0.91666666666667 0.50854859803301 18.998 > 133 144 F 0.69605128966498 0.91666666666667 0.50854859803301 18.998 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2583546 0.0000000 0.0000000 0.0000000 4.2906369 0.0000000 0.0000000 0.0000000 4.5388088 -------------------------- Born effective charges -------------------------- 1 Sn 3.2616099 0.0000000 -0.1675623 0.0000000 3.6729356 0.0000000 0.0722094 0.0000000 3.0359208 2 Sn 3.2616099 0.0000000 -0.1675623 0.0000000 3.6729356 0.0000000 0.0722094 0.0000000 3.0359208 3 Sn 3.2616099 0.0000000 0.1675623 0.0000000 3.6729356 0.0000000 -0.0722094 0.0000000 3.0359208 4 Sn 3.2616099 0.0000000 0.1675623 0.0000000 3.6729356 0.0000000 -0.0722094 0.0000000 3.0359208 5 Cl -1.3961445 0.0000000 -0.4118400 0.0000000 -1.2296651 0.0000000 -0.3475739 0.0000000 -2.1301019 6 Cl -1.3961445 0.0000000 -0.4118400 0.0000000 -1.2296651 0.0000000 -0.3475739 0.0000000 -2.1301019 7 Cl -1.3961445 0.0000000 0.4118400 0.0000000 -1.2296651 0.0000000 0.3475739 0.0000000 -2.1301019 8 Cl -1.3961445 0.0000000 0.4118400 0.0000000 -1.2296651 0.0000000 0.3475739 0.0000000 -2.1301019 9 F -1.8654653 0.0000000 -0.9072584 0.0000000 -2.4432704 0.0000000 -0.5659475 0.0000000 -0.9058189 10 F -1.8654653 0.0000000 -0.9072584 0.0000000 -2.4432704 0.0000000 -0.5659475 0.0000000 -0.9058189 11 F -1.8654653 0.0000000 0.9072584 0.0000000 -2.4432704 0.0000000 0.5659475 0.0000000 -0.9058189 12 F -1.8654653 0.0000000 0.9072584 0.0000000 -2.4432704 0.0000000 0.5659475 0.0000000 -0.9058189 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (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 ... [ 8 12 5 ] 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: 0.65, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 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 0.707 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 6.059 ( 0.000 0.000 0.000) 0.000 6.447 ( 0.000 0.000 0.000) 0.000 6.911 ( 0.000 0.000 0.000) 0.000 8.772 ( 0.000 0.000 0.000) 0.000 8.835 ( 0.000 0.000 0.000) 0.000 8.857 ( 0.000 0.000 0.000) 0.000 9.852 ( 0.000 0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 10.057 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 11.087 0.000 0.000) 11.087 0.382 ( 16.330 0.000 0.000) 16.330 0.576 ( 26.763 0.000 0.000) 26.763 0.727 ( 1.688 0.000 0.000) 1.688 0.868 ( 8.907 0.000 0.000) 8.907 1.305 ( 1.699 0.000 0.000) 1.699 1.372 ( 0.984 0.000 0.000) 0.984 1.508 ( -5.751 0.000 0.000) 5.751 1.879 ( 7.987 0.000 0.000) 7.987 1.968 ( -2.554 0.000 0.000) 2.554 2.375 ( 6.143 0.000 0.000) 6.143 2.403 ( -9.602 0.000 0.000) 9.602 2.947 ( 11.881 0.000 0.000) 11.881 3.189 ( 0.927 0.000 0.000) 0.927 3.250 ( -10.733 0.000 0.000) 10.733 3.473 ( -1.216 0.000 0.000) 1.216 3.502 ( -12.739 0.000 0.000) 12.739 3.718 ( -3.477 0.000 0.000) 3.477 3.856 ( -0.416 0.000 0.000) 0.416 3.932 ( -2.841 0.000 0.000) 2.841 4.569 ( 8.080 0.000 0.000) 8.080 4.569 ( -3.617 0.000 0.000) 3.617 4.630 ( 4.764 0.000 0.000) 4.764 4.779 ( -4.112 0.000 0.000) 4.112 5.323 ( 2.781 0.000 0.000) 2.781 5.349 ( 2.742 0.000 0.000) 2.742 5.722 ( 7.495 0.000 0.000) 7.495 6.062 ( 0.248 0.000 0.000) 0.248 6.965 ( 5.339 0.000 0.000) 5.339 8.268 ( -3.885 0.000 0.000) 3.885 8.835 ( 3.507 0.000 0.000) 3.507 8.844 ( 0.795 0.000 0.000) 0.795 8.876 ( 4.452 0.000 0.000) 4.452 9.848 ( -0.382 0.000 0.000) 0.382 9.855 ( -0.439 0.000 0.000) 0.439 11.000 ( -11.255 0.000 0.000) 11.255 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 11.128 0.000 0.000) 11.128 0.636 ( 8.630 0.000 0.000) 8.630 0.764 ( 1.702 0.000 0.000) 1.702 1.010 ( 11.349 0.000 0.000) 11.349 1.028 ( 5.520 0.000 0.000) 5.520 1.353 ( 2.774 0.000 0.000) 2.774 1.389 ( -2.610 0.000 0.000) 2.610 1.398 ( 1.386 0.000 0.000) 1.386 1.905 ( -2.328 0.000 0.000) 2.328 2.111 ( 14.236 0.000 0.000) 14.236 2.298 ( -0.903 0.000 0.000) 0.903 2.532 ( 8.366 0.000 0.000) 8.366 3.028 ( -9.940 0.000 0.000) 9.940 3.061 ( -4.537 0.000 0.000) 4.537 3.218 ( 1.867 0.000 0.000) 1.867 3.251 ( -6.567 0.000 0.000) 6.567 3.437 ( -2.215 0.000 0.000) 2.215 3.583 ( -8.881 0.000 0.000) 8.881 3.850 ( -0.300 0.000 0.000) 0.300 3.869 ( -2.803 0.000 0.000) 2.803 4.472 ( -5.406 0.000 0.000) 5.406 4.661 ( -7.185 0.000 0.000) 7.185 4.771 ( 10.817 0.000 0.000) 10.817 4.777 ( 9.200 0.000 0.000) 9.200 5.377 ( 1.897 0.000 0.000) 1.897 5.388 ( 0.815 0.000 0.000) 0.815 5.887 ( 7.424 0.000 0.000) 7.424 6.067 ( 0.195 0.000 0.000) 0.195 7.131 ( 10.868 0.000 0.000) 10.868 8.149 ( -7.860 0.000 0.000) 7.860 8.857 ( 0.558 0.000 0.000) 0.558 8.863 ( 0.971 0.000 0.000) 0.971 9.087 ( 14.143 0.000 0.000) 14.143 9.839 ( -0.528 0.000 0.000) 0.528 9.844 ( -0.630 0.000 0.000) 0.630 10.685 ( -18.879 0.000 0.000) 18.879 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 8.446 0.000 0.000) 8.446 0.751 ( 3.304 0.000 0.000) 3.304 0.789 ( 0.704 0.000 0.000) 0.704 0.966 ( -9.016 0.000 0.000) 9.016 1.108 ( 4.068 0.000 0.000) 4.068 1.394 ( -3.590 0.000 0.000) 3.590 1.404 ( 1.979 0.000 0.000) 1.979 1.422 ( 0.896 0.000 0.000) 0.896 1.975 ( 10.141 0.000 0.000) 10.141 2.307 ( -0.675 0.000 0.000) 0.675 2.414 ( 14.257 0.000 0.000) 14.257 2.667 ( 3.584 0.000 0.000) 3.584 2.870 ( -5.327 0.000 0.000) 5.327 2.876 ( -7.473 0.000 0.000) 7.473 3.211 ( -0.802 0.000 0.000) 0.802 3.264 ( 2.690 0.000 0.000) 2.690 3.385 ( -2.850 0.000 0.000) 2.850 3.390 ( -9.303 0.000 0.000) 9.303 3.834 ( -0.640 0.000 0.000) 0.640 3.842 ( -0.454 0.000 0.000) 0.454 4.378 ( -2.913 0.000 0.000) 2.913 4.504 ( -7.623 0.000 0.000) 7.623 4.970 ( 8.730 0.000 0.000) 8.730 4.975 ( 8.507 0.000 0.000) 8.507 5.380 ( -1.431 0.000 0.000) 1.431 5.386 ( -1.079 0.000 0.000) 1.079 6.000 ( 3.737 0.000 0.000) 3.737 6.067 ( -0.334 0.000 0.000) 0.334 7.391 ( 14.177 0.000 0.000) 14.177 7.949 ( -11.617 0.000 0.000) 11.617 8.870 ( 0.628 0.000 0.000) 0.628 8.878 ( 0.450 0.000 0.000) 0.450 9.423 ( 18.503 0.000 0.000) 18.503 9.829 ( -0.343 0.000 0.000) 0.343 9.832 ( -0.473 0.000 0.000) 0.473 10.265 ( -21.657 0.000 0.000) 21.657 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.766 0.000 0.000) 0.766 0.790 ( 0.766 0.000 0.000) 0.766 0.799 ( -6.608 0.000 0.000) 6.608 0.799 ( 6.608 0.000 0.000) 6.608 1.243 ( -8.742 0.000 0.000) 8.742 1.243 ( 8.742 0.000 0.000) 8.742 1.429 ( -0.387 0.000 0.000) 0.387 1.429 ( 0.387 0.000 0.000) 0.387 2.202 ( -9.508 0.000 0.000) 9.508 2.202 ( 9.508 0.000 0.000) 9.508 2.639 ( -6.701 0.000 0.000) 6.701 2.639 ( 6.701 0.000 0.000) 6.701 2.813 ( -0.363 0.000 0.000) 0.363 2.813 ( 0.363 0.000 0.000) 0.363 3.239 ( -4.595 0.000 0.000) 4.595 3.239 ( 4.595 0.000 0.000) 4.595 3.324 ( -3.078 0.000 0.000) 3.078 3.324 ( 3.078 0.000 0.000) 3.078 3.833 ( -0.356 0.000 0.000) 0.356 3.833 ( 0.356 0.000 0.000) 0.356 4.382 ( -3.525 0.000 0.000) 3.525 4.382 ( 3.525 0.000 0.000) 3.525 5.075 ( -0.066 0.000 0.000) 0.066 5.075 ( 0.066 0.000 0.000) 0.066 5.359 ( -0.353 0.000 0.000) 0.353 5.359 ( 0.353 0.000 0.000) 0.353 6.050 ( -1.434 0.000 0.000) 1.434 6.050 ( 1.434 0.000 0.000) 1.434 7.684 ( -14.140 0.000 0.000) 14.140 7.684 ( 14.140 0.000 0.000) 14.140 8.880 ( -0.274 0.000 0.000) 0.274 8.880 ( 0.274 0.000 0.000) 0.274 9.826 ( -0.070 0.000 0.000) 0.070 9.826 ( 0.070 0.000 0.000) 0.070 9.827 ( -20.981 0.000 0.000) 20.981 9.827 ( 20.981 0.000 0.000) 20.981 ======================= Grid point 9 (6/105) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.185 ( 0.000 12.295 0.000) 12.295 0.381 ( 0.000 19.023 0.000) 19.023 0.699 ( 0.000 34.560 0.000) 34.560 0.846 ( 0.000 8.329 0.000) 8.329 0.886 ( 0.000 15.713 0.000) 15.713 1.355 ( 0.000 3.135 0.000) 3.135 1.563 ( 0.000 18.797 0.000) 18.797 1.680 ( 0.000 12.921 0.000) 12.921 2.013 ( 0.000 1.980 0.000) 1.980 2.455 ( 0.000 9.718 0.000) 9.718 2.560 ( 0.000 5.175 0.000) 5.175 2.660 ( 0.000 -0.319 0.000) 0.319 2.696 ( 0.000 3.580 0.000) 3.580 3.167 ( 0.000 -0.936 0.000) 0.936 3.389 ( 0.000 0.284 0.000) 0.284 3.415 ( 0.000 -6.790 0.000) 6.790 3.578 ( 0.000 -16.474 0.000) 16.474 3.595 ( 0.000 -7.261 0.000) 7.261 3.909 ( 0.000 0.676 0.000) 0.676 4.061 ( 0.000 6.307 0.000) 6.307 4.511 ( 0.000 3.867 0.000) 3.867 4.613 ( 0.000 3.259 0.000) 3.259 5.040 ( 0.000 38.363 0.000) 38.363 5.054 ( 0.000 -0.373 0.000) 0.373 5.324 ( 0.000 1.173 0.000) 1.173 5.661 ( 0.000 2.402 0.000) 2.402 6.087 ( 0.000 2.767 0.000) 2.767 6.444 ( 0.000 -0.211 0.000) 0.211 6.938 ( 0.000 3.072 0.000) 3.072 8.380 ( 0.000 -32.547 0.000) 32.547 8.678 ( 0.000 -13.932 0.000) 13.932 8.803 ( 0.000 -5.256 0.000) 5.256 9.279 ( 0.000 -37.012 0.000) 37.012 9.370 ( 0.000 7.917 0.000) 7.917 10.126 ( 0.000 20.037 0.000) 20.037 10.470 ( 0.000 20.934 0.000) 20.934 ======================= Grid point 10 (7/105) ======================= q-point: ( 0.12 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 8.236 7.771 0.000) 11.323 0.520 ( 11.190 11.796 0.000) 16.259 0.859 ( 1.965 9.320 0.000) 9.525 0.859 ( 11.804 22.404 0.000) 25.323 0.972 ( 6.356 12.218 0.000) 13.773 1.350 ( 0.158 2.901 0.000) 2.906 1.586 ( 2.119 19.498 0.000) 19.613 1.674 ( -0.304 16.743 0.000) 16.745 1.988 ( -2.472 2.067 0.000) 3.222 2.312 ( -13.850 17.994 0.000) 22.707 2.412 ( -10.199 0.731 0.000) 10.225 2.500 ( 3.302 9.579 0.000) 10.132 2.931 ( 10.126 -1.962 0.000) 10.315 3.152 ( -1.609 -3.537 0.000) 3.886 3.325 ( -7.990 3.289 0.000) 8.640 3.352 ( -6.706 -8.875 0.000) 11.124 3.531 ( -5.618 -0.915 0.000) 5.692 3.580 ( 0.335 -14.639 0.000) 14.643 3.853 ( -4.234 -2.489 0.000) 4.912 3.888 ( -10.746 6.619 0.000) 12.621 4.540 ( 2.682 3.046 0.000) 4.059 4.655 ( 3.802 2.619 0.000) 4.617 4.991 ( -3.222 35.783 0.000) 35.928 5.041 ( -0.652 3.587 0.000) 3.645 5.363 ( 2.342 1.893 0.000) 3.011 5.755 ( 8.150 3.746 0.000) 8.970 5.880 ( -24.582 34.337 0.000) 42.229 6.092 ( -0.147 3.421 0.000) 3.424 6.994 ( 5.548 3.323 0.000) 6.467 8.430 ( -14.343 4.093 0.000) 14.916 8.434 ( 5.128 -33.905 0.000) 34.291 8.806 ( 0.272 -5.322 0.000) 5.329 8.889 ( -4.406 7.642 0.000) 8.821 9.465 ( -1.997 -33.617 0.000) 33.677 10.146 ( 2.020 21.363 0.000) 21.459 10.887 ( 9.226 -1.850 0.000) 9.410 ======================= Grid point 11 (8/105) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 9.784 4.423 0.000) 10.738 0.738 ( 8.909 6.983 0.000) 11.319 0.902 ( 1.432 8.676 0.000) 8.793 0.981 ( -2.196 0.980 0.000) 2.405 1.095 ( 5.309 10.507 0.000) 11.772 1.431 ( 7.621 10.063 0.000) 12.623 1.636 ( 2.308 20.696 0.000) 20.824 1.676 ( 0.358 21.800 0.000) 21.803 1.932 ( -1.395 3.336 0.000) 3.616 2.235 ( 5.534 9.787 0.000) 11.243 2.284 ( -1.693 -0.886 0.000) 1.911 2.592 ( 4.823 4.640 0.000) 6.692 3.063 ( 0.573 -0.931 0.000) 1.094 3.064 ( -7.861 -1.315 0.000) 7.970 3.152 ( -9.078 -8.668 0.000) 12.552 3.180 ( -3.181 0.460 0.000) 3.214 3.411 ( -5.855 -1.213 0.000) 5.979 3.525 ( -6.420 -9.200 0.000) 11.218 3.753 ( -2.864 -2.175 0.000) 3.596 3.773 ( -3.395 -4.844 0.000) 5.916 4.593 ( 1.783 1.758 0.000) 2.504 4.714 ( -0.000 6.249 0.000) 6.249 4.983 ( 4.226 30.118 0.000) 30.413 5.059 ( 2.824 8.779 0.000) 9.222 5.389 ( 0.120 0.508 0.000) 0.522 5.615 ( -6.377 24.802 0.000) 25.609 5.927 ( 7.458 4.435 0.000) 8.677 6.095 ( 0.195 2.907 0.000) 2.914 7.163 ( 10.962 3.679 0.000) 11.563 8.201 ( -10.205 3.324 0.000) 10.732 8.578 ( 8.668 -36.935 0.000) 37.938 8.817 ( 0.935 -5.943 0.000) 6.016 8.855 ( -0.669 0.503 0.000) 0.837 9.381 ( -5.960 -38.342 0.000) 38.803 10.209 ( 4.163 24.615 0.000) 24.965 10.858 ( -7.844 11.595 0.000) 13.999 ======================= Grid point 12 (9/105) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 6.855 2.116 0.000) 7.174 0.856 ( -6.476 -4.945 0.000) 8.148 0.868 ( 3.140 9.442 0.000) 9.950 0.904 ( -0.623 7.605 0.000) 7.630 1.200 ( 5.614 11.926 0.000) 13.181 1.488 ( -4.165 9.446 0.000) 10.324 1.671 ( 1.165 20.544 0.000) 20.577 1.678 ( 0.325 20.238 0.000) 20.241 2.025 ( 10.088 6.517 0.000) 12.010 2.300 ( 0.770 -0.358 0.000) 0.849 2.431 ( 11.205 1.493 0.000) 11.304 2.662 ( 1.209 -0.512 0.000) 1.313 2.897 ( -7.495 2.060 0.000) 7.773 2.914 ( -5.714 3.547 0.000) 6.725 3.148 ( 1.939 -7.170 0.000) 7.428 3.157 ( 0.206 -8.345 0.000) 8.348 3.290 ( -5.823 -6.282 0.000) 8.566 3.361 ( -8.497 -5.402 0.000) 10.069 3.719 ( -1.761 -5.098 0.000) 5.393 3.720 ( -1.126 -5.829 0.000) 5.936 4.606 ( -0.040 6.665 0.000) 6.665 4.665 ( -3.276 14.447 0.000) 14.814 5.140 ( 9.265 21.173 0.000) 23.112 5.150 ( 5.542 8.885 0.000) 10.472 5.368 ( -2.069 -1.064 0.000) 2.327 5.504 ( -5.707 16.375 0.000) 17.341 6.038 ( 3.568 4.059 0.000) 5.405 6.096 ( -0.176 3.133 0.000) 3.138 7.422 ( 13.946 3.394 0.000) 14.353 7.977 ( -12.082 2.336 0.000) 12.305 8.755 ( 6.952 -29.271 0.000) 30.085 8.843 ( -0.676 -3.081 0.000) 3.155 8.860 ( 4.678 -17.574 0.000) 18.186 9.228 ( -8.899 -42.213 0.000) 43.141 10.316 ( 6.376 27.655 0.000) 28.380 10.662 ( -10.194 22.221 0.000) 24.448 ======================= Grid point 13 (10/105) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -3.558 -1.311 0.000) 3.792 0.746 ( 3.558 -1.311 0.000) 3.792 0.904 ( -0.008 9.054 0.000) 9.054 0.904 ( 0.008 9.054 0.000) 9.054 1.341 ( -8.105 10.360 0.000) 13.154 1.341 ( 8.105 10.360 0.000) 13.154 1.684 ( -0.099 20.498 0.000) 20.498 1.684 ( 0.099 20.498 0.000) 20.498 2.230 ( -7.923 3.617 0.000) 8.710 2.230 ( 7.923 3.617 0.000) 8.710 2.617 ( -5.988 -2.078 0.000) 6.338 2.617 ( 5.988 -2.078 0.000) 6.338 2.841 ( -1.262 2.758 0.000) 3.033 2.841 ( 1.262 2.758 0.000) 3.033 3.186 ( -1.998 -6.577 0.000) 6.874 3.186 ( 1.998 -6.577 0.000) 6.874 3.220 ( -3.865 -8.061 0.000) 8.939 3.220 ( 3.865 -8.061 0.000) 8.939 3.704 ( -0.223 -5.758 0.000) 5.762 3.704 ( 0.223 -5.758 0.000) 5.762 4.615 ( -1.341 13.078 0.000) 13.147 4.615 ( 1.341 13.078 0.000) 13.147 5.248 ( -2.339 13.053 0.000) 13.261 5.248 ( 2.339 13.053 0.000) 13.261 5.374 ( -5.903 6.598 0.000) 8.853 5.374 ( 5.903 6.598 0.000) 8.853 6.083 ( -1.233 3.579 0.000) 3.785 6.083 ( 1.233 3.579 0.000) 3.785 7.710 ( -13.944 2.642 0.000) 14.193 7.710 ( 13.944 2.642 0.000) 14.193 8.823 ( -1.417 -7.134 0.000) 7.273 8.823 ( 1.417 -7.134 0.000) 7.273 9.031 ( -10.083 -41.247 0.000) 42.461 9.031 ( 10.083 -41.247 0.000) 42.461 10.468 ( -8.582 27.587 0.000) 28.891 10.468 ( 8.582 27.587 0.000) 28.891 ======================= Grid point 18 (11/105) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.000 15.681 0.000) 15.681 0.733 ( 0.000 17.072 0.000) 17.072 1.040 ( 0.000 10.806 0.000) 10.806 1.220 ( 0.000 16.796 0.000) 16.796 1.315 ( 0.000 27.801 0.000) 27.801 1.363 ( 0.000 -1.520 0.000) 1.520 2.006 ( 0.000 24.648 0.000) 24.648 2.007 ( 0.000 17.653 0.000) 17.653 2.070 ( 0.000 3.877 0.000) 3.877 2.535 ( 0.000 -1.581 0.000) 1.581 2.653 ( 0.000 -1.246 0.000) 1.246 2.693 ( 0.000 6.985 0.000) 6.985 2.769 ( 0.000 2.255 0.000) 2.255 3.182 ( 0.000 4.395 0.000) 4.395 3.234 ( 0.000 -18.224 0.000) 18.224 3.263 ( 0.000 -6.750 0.000) 6.750 3.389 ( 0.000 -0.857 0.000) 0.857 3.406 ( 0.000 -10.081 0.000) 10.081 4.004 ( 0.000 6.975 0.000) 6.975 4.106 ( 0.000 -0.841 0.000) 0.841 4.650 ( 0.000 9.826 0.000) 9.826 4.705 ( 0.000 5.994 0.000) 5.994 5.044 ( 0.000 -0.668 0.000) 0.668 5.343 ( 0.000 0.570 0.000) 0.570 5.734 ( 0.000 5.184 0.000) 5.184 5.881 ( 0.000 41.077 0.000) 41.077 6.162 ( 0.000 4.815 0.000) 4.815 6.438 ( 0.000 -0.442 0.000) 0.442 7.066 ( 0.000 11.739 0.000) 11.739 7.696 ( 0.000 -35.115 0.000) 35.115 8.343 ( 0.000 -19.968 0.000) 19.968 8.523 ( 0.000 -39.437 0.000) 39.437 8.678 ( 0.000 -6.253 0.000) 6.253 9.534 ( 0.000 8.609 0.000) 8.609 10.479 ( 0.000 14.789 0.000) 14.789 10.789 ( 0.000 11.665 0.000) 11.665 ======================= Grid point 19 (12/105) ======================= q-point: ( 0.12 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 4.986 14.610 0.000) 15.437 0.783 ( 4.392 14.335 0.000) 14.992 1.041 ( 0.395 9.848 0.000) 9.856 1.210 ( -6.558 8.864 0.000) 11.026 1.279 ( 4.958 16.521 0.000) 17.249 1.500 ( 9.349 15.084 0.000) 17.746 2.004 ( -1.539 9.724 0.000) 9.845 2.032 ( 2.481 24.164 0.000) 24.291 2.076 ( 1.865 11.824 0.000) 11.970 2.412 ( -9.293 -1.169 0.000) 9.366 2.586 ( -8.426 11.732 0.000) 14.444 2.641 ( 0.662 3.211 0.000) 3.279 2.851 ( 3.917 -6.583 0.000) 7.661 3.055 ( -7.439 -7.081 0.000) 10.271 3.199 ( -4.403 -4.495 0.000) 6.292 3.303 ( 1.782 -6.434 0.000) 6.676 3.383 ( -1.162 -1.205 0.000) 1.674 3.443 ( 1.391 -6.790 0.000) 6.931 3.905 ( -8.530 6.294 0.000) 10.600 3.968 ( -11.144 1.689 0.000) 11.271 4.658 ( 0.894 8.478 0.000) 8.525 4.726 ( 1.946 4.461 0.000) 4.867 5.058 ( 1.532 -0.476 0.000) 1.605 5.339 ( -0.408 0.617 0.000) 0.740 5.693 ( -2.351 17.537 0.000) 17.693 5.978 ( 7.045 26.272 0.000) 27.200 6.154 ( -1.164 5.072 0.000) 5.204 6.288 ( -10.120 9.648 0.000) 13.982 7.127 ( 5.923 11.774 0.000) 13.180 7.729 ( 3.212 -35.885 0.000) 36.028 8.272 ( -5.296 -16.752 0.000) 17.569 8.568 ( 1.893 -39.628 0.000) 39.673 8.679 ( 0.229 -6.275 0.000) 6.279 9.288 ( -17.279 13.879 0.000) 22.163 10.518 ( 3.661 15.369 0.000) 15.799 10.944 ( 8.977 4.773 0.000) 10.167 ======================= Grid point 20 (13/105) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 7.552 12.715 0.000) 14.788 0.880 ( 3.890 8.607 0.000) 9.445 1.051 ( 0.207 8.041 0.000) 8.044 1.075 ( -5.562 7.334 0.000) 9.205 1.395 ( 6.089 16.989 0.000) 18.047 1.695 ( 7.754 14.739 0.000) 16.654 1.940 ( -3.135 4.303 0.000) 5.324 2.072 ( -0.573 19.924 0.000) 19.933 2.165 ( 6.481 18.185 0.000) 19.305 2.279 ( -0.899 1.715 0.000) 1.936 2.456 ( -2.737 13.439 0.000) 13.715 2.660 ( 0.697 1.568 0.000) 1.716 2.889 ( 0.161 -12.409 0.000) 12.410 2.924 ( -4.782 -9.655 0.000) 10.774 3.114 ( -3.914 2.148 0.000) 4.465 3.258 ( -6.393 3.063 0.000) 7.088 3.333 ( -3.738 -5.564 0.000) 6.703 3.398 ( -6.618 -0.580 0.000) 6.643 3.740 ( -5.776 1.761 0.000) 6.039 3.767 ( -7.045 1.564 0.000) 7.217 4.685 ( 1.726 6.609 0.000) 6.831 4.773 ( 2.219 2.160 0.000) 3.097 5.110 ( 3.440 -0.825 0.000) 3.538 5.328 ( -0.658 -0.640 0.000) 0.918 5.663 ( -0.411 23.562 0.000) 23.566 6.061 ( -6.828 15.390 0.000) 16.836 6.109 ( 5.173 16.347 0.000) 17.145 6.193 ( -0.292 8.292 0.000) 8.297 7.298 ( 10.378 10.662 0.000) 14.879 7.824 ( 5.963 -37.902 0.000) 38.368 8.146 ( -7.138 -11.628 0.000) 13.644 8.543 ( -4.938 -41.759 0.000) 42.050 8.690 ( 0.826 -6.113 0.000) 6.169 8.986 ( -11.326 11.475 0.000) 16.123 10.621 ( 6.181 16.550 0.000) 17.666 11.039 ( 0.550 6.522 0.000) 6.545 ======================= Grid point 21 (14/105) ======================= q-point: ( 0.38 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 4.593 11.020 0.000) 11.939 0.869 ( -3.459 6.359 0.000) 7.239 1.054 ( 0.892 8.479 0.000) 8.525 1.062 ( 2.945 10.226 0.000) 10.642 1.507 ( 4.412 16.836 0.000) 17.404 1.697 ( -5.722 9.735 0.000) 11.292 1.976 ( 4.682 10.247 0.000) 11.266 2.028 ( -1.467 10.006 0.000) 10.113 2.313 ( 7.105 19.817 0.000) 21.052 2.360 ( 5.746 9.802 0.000) 11.362 2.476 ( 3.799 4.399 0.000) 5.812 2.650 ( -2.140 0.108 0.000) 2.143 2.879 ( -0.536 -7.936 0.000) 7.954 2.883 ( 1.164 -8.792 0.000) 8.869 3.045 ( -2.588 2.192 0.000) 3.392 3.084 ( -9.502 3.237 0.000) 10.038 3.220 ( -8.708 -0.802 0.000) 8.745 3.233 ( -5.541 -4.511 0.000) 7.145 3.674 ( -1.592 -0.113 0.000) 1.596 3.681 ( -2.154 0.351 0.000) 2.182 4.728 ( 2.411 5.793 0.000) 6.275 4.799 ( 0.063 2.691 0.000) 2.692 5.188 ( 4.019 -2.337 0.000) 4.649 5.309 ( -1.456 -3.581 0.000) 3.866 5.689 ( 3.195 25.007 0.000) 25.210 5.925 ( -6.686 19.687 0.000) 20.791 6.182 ( 2.130 11.733 0.000) 11.924 6.200 ( 0.526 8.251 0.000) 8.268 7.529 ( 11.937 7.105 0.000) 13.892 7.969 ( 8.224 -40.162 0.000) 40.995 7.978 ( -9.367 -5.727 0.000) 10.979 8.375 ( -10.525 -41.505 0.000) 42.818 8.715 ( 1.653 -5.200 0.000) 5.456 8.830 ( -4.850 3.397 0.000) 5.921 10.757 ( 6.914 17.061 0.000) 18.409 10.997 ( -4.044 11.950 0.000) 12.616 ======================= Grid point 22 (15/105) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -0.776 9.351 0.000) 9.383 0.826 ( 0.776 9.351 0.000) 9.383 1.090 ( -1.096 9.963 0.000) 10.024 1.090 ( 1.096 9.963 0.000) 10.024 1.585 ( -4.259 12.395 0.000) 13.106 1.585 ( 4.259 12.395 0.000) 13.106 2.025 ( -0.075 10.901 0.000) 10.901 2.025 ( 0.075 10.901 0.000) 10.901 2.416 ( -1.691 15.729 0.000) 15.820 2.416 ( 1.691 15.729 0.000) 15.820 2.571 ( -4.919 -1.017 0.000) 5.023 2.571 ( 4.919 -1.017 0.000) 5.023 2.915 ( -4.911 2.734 0.000) 5.620 2.915 ( 4.911 2.734 0.000) 5.620 2.969 ( -5.213 -9.234 0.000) 10.604 2.969 ( 5.213 -9.234 0.000) 10.604 3.142 ( -2.052 -1.593 0.000) 2.598 3.142 ( 2.052 -1.593 0.000) 2.598 3.659 ( -0.138 0.207 0.000) 0.249 3.659 ( 0.138 0.207 0.000) 0.249 4.776 ( -2.063 4.809 0.000) 5.233 4.776 ( 2.063 4.809 0.000) 5.233 5.263 ( -3.082 -4.037 0.000) 5.079 5.263 ( 3.082 -4.037 0.000) 5.079 5.789 ( -6.289 22.635 0.000) 23.492 5.789 ( 6.289 22.635 0.000) 23.492 6.204 ( -0.278 9.558 0.000) 9.562 6.204 ( 0.278 9.558 0.000) 9.562 7.768 ( -11.228 1.237 0.000) 11.296 7.768 ( 11.228 1.237 0.000) 11.296 8.157 ( -10.242 -41.215 0.000) 42.469 8.157 ( 10.242 -41.215 0.000) 42.469 8.758 ( -2.645 -2.592 0.000) 3.704 8.758 ( 2.645 -2.592 0.000) 3.704 10.891 ( -6.091 15.724 0.000) 16.863 10.891 ( 6.091 15.724 0.000) 16.863 ======================= Grid point 27 (16/105) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.000 17.055 0.000) 17.055 1.045 ( 0.000 14.526 0.000) 14.526 1.257 ( 0.000 11.587 0.000) 11.587 1.327 ( 0.000 -0.888 0.000) 0.888 1.491 ( 0.000 10.215 0.000) 10.215 1.740 ( 0.000 14.961 0.000) 14.961 2.159 ( 0.000 4.593 0.000) 4.593 2.311 ( 0.000 13.275 0.000) 13.275 2.430 ( 0.000 -8.612 0.000) 8.612 2.439 ( 0.000 15.864 0.000) 15.864 2.600 ( 0.000 -3.873 0.000) 3.873 2.714 ( 0.000 -5.668 0.000) 5.668 2.758 ( 0.000 -0.233 0.000) 0.233 2.890 ( 0.000 -15.940 0.000) 15.940 3.243 ( 0.000 -6.171 0.000) 6.171 3.262 ( 0.000 7.635 0.000) 7.635 3.346 ( 0.000 -3.706 0.000) 3.706 3.397 ( 0.000 16.623 0.000) 16.623 4.076 ( 0.000 -1.220 0.000) 1.220 4.139 ( 0.000 6.441 0.000) 6.441 4.829 ( 0.000 6.130 0.000) 6.130 4.857 ( 0.000 10.541 0.000) 10.541 5.030 ( 0.000 -0.703 0.000) 0.703 5.338 ( 0.000 -1.303 0.000) 1.303 5.862 ( 0.000 7.820 0.000) 7.820 6.271 ( 0.000 6.309 0.000) 6.309 6.416 ( 0.000 13.759 0.000) 13.759 6.425 ( 0.000 -1.049 0.000) 1.049 7.085 ( 0.000 -26.191 0.000) 26.191 7.370 ( 0.000 12.645 0.000) 12.645 7.793 ( 0.000 -34.177 0.000) 34.177 7.912 ( 0.000 -23.973 0.000) 23.973 8.678 ( 0.000 11.088 0.000) 11.088 9.707 ( 0.000 9.391 0.000) 9.391 10.679 ( 0.000 5.524 0.000) 5.524 10.925 ( 0.000 2.430 0.000) 2.430 ======================= Grid point 28 (17/105) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 4.122 16.891 0.000) 17.386 1.064 ( 1.672 14.183 0.000) 14.281 1.243 ( -0.935 10.939 0.000) 10.979 1.283 ( -3.713 2.082 0.000) 4.257 1.555 ( 5.639 11.044 0.000) 12.400 1.802 ( 5.699 12.088 0.000) 13.364 2.097 ( -5.183 2.978 0.000) 5.977 2.353 ( -6.429 -5.125 0.000) 8.221 2.354 ( 3.479 12.734 0.000) 13.200 2.405 ( -2.907 6.533 0.000) 7.150 2.634 ( 3.592 1.675 0.000) 3.963 2.711 ( -0.825 -5.590 0.000) 5.651 2.712 ( -3.330 0.863 0.000) 3.440 2.865 ( -3.001 -10.193 0.000) 10.625 3.228 ( -0.498 5.612 0.000) 5.634 3.327 ( 4.363 -2.573 0.000) 5.065 3.357 ( 0.959 -2.199 0.000) 2.399 3.376 ( -2.127 13.279 0.000) 13.448 3.989 ( -7.859 1.381 0.000) 7.979 4.047 ( -8.541 7.623 0.000) 11.448 4.816 ( -0.876 4.335 0.000) 4.422 4.838 ( -1.444 8.989 0.000) 9.105 5.038 ( 0.782 -1.415 0.000) 1.616 5.321 ( -1.618 -2.178 0.000) 2.713 5.888 ( 2.276 8.174 0.000) 8.485 6.263 ( -0.726 6.197 0.000) 6.240 6.396 ( -1.873 2.727 0.000) 3.308 6.425 ( 0.800 13.278 0.000) 13.302 7.107 ( 2.089 -26.547 0.000) 26.630 7.412 ( 3.872 10.823 0.000) 11.494 7.756 ( -3.547 -34.139 0.000) 34.322 7.930 ( 1.039 -24.486 0.000) 24.508 8.680 ( 0.274 11.081 0.000) 11.084 9.561 ( -12.397 13.495 0.000) 18.325 10.723 ( 4.216 5.614 0.000) 7.021 11.001 ( 5.756 0.126 0.000) 5.757 ======================= Grid point 29 (18/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 6.497 16.392 0.000) 17.633 1.095 ( 0.528 13.428 0.000) 13.439 1.216 ( -1.358 6.445 0.000) 6.586 1.229 ( -0.479 10.090 0.000) 10.102 1.692 ( 7.179 12.589 0.000) 14.492 1.939 ( 1.960 9.423 0.000) 9.625 1.990 ( 0.315 0.810 0.000) 0.869 2.181 ( -8.815 -2.243 0.000) 9.096 2.400 ( 2.183 -1.843 0.000) 2.857 2.434 ( 3.806 9.579 0.000) 10.307 2.666 ( -0.421 3.413 0.000) 3.439 2.678 ( -0.873 -7.444 0.000) 7.495 2.729 ( 4.547 9.112 0.000) 10.184 2.782 ( -4.169 -2.121 0.000) 4.678 3.208 ( -1.811 8.047 0.000) 8.249 3.308 ( -4.429 8.416 0.000) 9.510 3.359 ( -2.081 3.047 0.000) 3.690 3.388 ( 0.057 0.058 0.000) 0.081 3.811 ( -7.938 3.688 0.000) 8.753 3.836 ( -10.306 7.543 0.000) 12.772 4.808 ( 0.283 1.261 0.000) 1.292 4.817 ( -0.344 6.137 0.000) 6.147 5.062 ( 1.520 -3.829 0.000) 4.119 5.273 ( -2.998 -4.423 0.000) 5.343 5.942 ( 2.945 9.274 0.000) 9.731 6.237 ( -2.068 6.689 0.000) 7.002 6.381 ( 0.561 7.875 0.000) 7.895 6.442 ( 0.715 12.475 0.000) 12.496 7.167 ( 3.696 -27.749 0.000) 27.994 7.514 ( 5.778 5.565 0.000) 8.022 7.652 ( -6.449 -34.542 0.000) 35.139 7.925 ( -1.909 -22.911 0.000) 22.990 8.696 ( 1.550 11.358 0.000) 11.463 9.284 ( -13.508 17.459 0.000) 22.074 10.838 ( 6.581 5.636 0.000) 8.664 11.100 ( 3.300 -0.533 0.000) 3.342 ======================= Grid point 30 (19/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 3.590 15.863 0.000) 16.264 1.077 ( -1.051 13.927 0.000) 13.966 1.236 ( 1.833 9.838 0.000) 10.007 1.252 ( 3.418 8.721 0.000) 9.367 1.798 ( 0.984 12.080 0.000) 12.120 1.826 ( -5.887 3.693 0.000) 6.949 2.066 ( 0.085 -1.399 0.000) 1.402 2.148 ( 6.941 7.185 0.000) 9.990 2.463 ( -0.890 0.448 0.000) 0.996 2.467 ( 3.106 -3.135 0.000) 4.413 2.678 ( 1.584 -9.825 0.000) 9.952 2.710 ( 3.775 -0.098 0.000) 3.776 2.748 ( 1.903 8.304 0.000) 8.520 2.828 ( 4.399 15.945 0.000) 16.540 3.146 ( -4.249 6.996 0.000) 8.185 3.198 ( -6.394 9.456 0.000) 11.415 3.255 ( -6.663 6.465 0.000) 9.284 3.286 ( -8.618 7.710 0.000) 11.564 3.707 ( -2.317 3.486 0.000) 4.186 3.711 ( -2.142 2.847 0.000) 3.563 4.823 ( 0.963 0.094 0.000) 0.968 4.823 ( 0.748 3.675 0.000) 3.750 5.098 ( 1.976 -6.876 0.000) 7.154 5.206 ( -3.365 -7.000 0.000) 7.767 6.008 ( 3.623 10.201 0.000) 10.826 6.176 ( -3.781 8.340 0.000) 9.157 6.408 ( 1.701 10.505 0.000) 10.642 6.449 ( -0.099 12.039 0.000) 12.040 7.255 ( 4.945 -29.866 0.000) 30.273 7.508 ( -7.301 -34.263 0.000) 35.032 7.635 ( 5.934 -2.119 0.000) 6.301 7.856 ( -4.533 -17.954 0.000) 18.517 8.751 ( 3.924 12.562 0.000) 13.160 9.038 ( -10.457 17.239 0.000) 20.163 10.973 ( 6.306 5.102 0.000) 8.111 11.127 ( -0.572 1.467 0.000) 1.575 ======================= Grid point 31 (20/105) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.477 15.162 0.000) 15.169 1.075 ( 0.477 15.162 0.000) 15.169 1.286 ( -1.190 9.750 0.000) 9.823 1.286 ( 1.190 9.750 0.000) 9.823 1.765 ( -0.674 5.614 0.000) 5.655 1.765 ( 0.674 5.614 0.000) 5.655 2.159 ( -5.231 5.031 0.000) 7.258 2.159 ( 5.231 5.031 0.000) 7.258 2.477 ( -1.869 -2.631 0.000) 3.228 2.477 ( 1.869 -2.631 0.000) 3.228 2.736 ( -2.057 -9.957 0.000) 10.167 2.736 ( 2.057 -9.957 0.000) 10.167 2.839 ( -4.369 18.164 0.000) 18.682 2.839 ( 4.369 18.164 0.000) 18.682 3.093 ( -1.679 9.717 0.000) 9.861 3.093 ( 1.679 9.717 0.000) 9.861 3.173 ( -0.335 7.220 0.000) 7.228 3.173 ( 0.335 7.220 0.000) 7.228 3.692 ( -0.154 2.984 0.000) 2.988 3.692 ( 0.154 2.984 0.000) 2.988 4.835 ( -0.066 1.447 0.000) 1.448 4.835 ( 0.066 1.447 0.000) 1.448 5.144 ( -2.668 -8.295 0.000) 8.714 5.144 ( 2.668 -8.295 0.000) 8.714 6.091 ( -4.384 9.837 0.000) 10.769 6.091 ( 4.384 9.837 0.000) 10.769 6.438 ( -1.059 11.644 0.000) 11.693 6.438 ( 1.059 11.644 0.000) 11.693 7.369 ( -6.261 -32.419 0.000) 33.018 7.369 ( 6.261 -32.419 0.000) 33.018 7.752 ( -5.512 -10.556 0.000) 11.908 7.752 ( 5.512 -10.556 0.000) 11.908 8.861 ( -6.991 14.866 0.000) 16.428 8.861 ( 6.991 14.866 0.000) 16.428 11.080 ( -3.959 3.685 0.000) 5.409 11.080 ( 3.959 3.685 0.000) 5.409 ======================= Grid point 36 (21/105) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 0.000 16.979 0.000) 16.979 1.208 ( 0.000 2.348 0.000) 2.348 1.456 ( 0.000 14.936 0.000) 14.936 1.492 ( 0.000 12.350 0.000) 12.350 1.615 ( 0.000 3.232 0.000) 3.232 1.890 ( 0.000 0.176 0.000) 0.176 2.181 ( 0.000 -2.928 0.000) 2.928 2.229 ( 0.000 -11.277 0.000) 11.277 2.384 ( 0.000 -12.618 0.000) 12.618 2.496 ( 0.000 -7.125 0.000) 7.125 2.510 ( 0.000 5.997 0.000) 5.997 2.676 ( 0.000 -5.348 0.000) 5.348 2.753 ( 0.000 1.984 0.000) 1.984 2.827 ( 0.000 10.266 0.000) 10.266 3.174 ( 0.000 -1.325 0.000) 1.325 3.248 ( 0.000 -6.070 0.000) 6.070 3.511 ( 0.000 16.412 0.000) 16.412 3.737 ( 0.000 16.392 0.000) 16.392 4.078 ( 0.000 1.394 0.000) 1.394 4.243 ( 0.000 3.795 0.000) 3.795 4.929 ( 0.000 4.016 0.000) 4.016 5.019 ( 0.000 -0.295 0.000) 0.295 5.026 ( 0.000 6.057 0.000) 6.057 5.288 ( 0.000 -3.836 0.000) 3.836 6.037 ( 0.000 10.212 0.000) 10.212 6.400 ( 0.000 -1.083 0.000) 1.083 6.406 ( 0.000 7.544 0.000) 7.544 6.547 ( 0.000 2.161 0.000) 2.161 6.712 ( 0.000 -11.849 0.000) 11.849 7.237 ( 0.000 -22.171 0.000) 22.171 7.356 ( 0.000 -11.884 0.000) 11.884 7.427 ( 0.000 -25.136 0.000) 25.136 9.142 ( 0.000 31.608 0.000) 31.608 9.909 ( 0.000 11.551 0.000) 11.551 10.695 ( 0.000 -3.700 0.000) 3.700 10.890 ( 0.000 -5.820 0.000) 5.820 ======================= Grid point 37 (22/105) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 3.693 16.527 0.000) 16.935 1.241 ( 2.830 3.156 0.000) 4.239 1.435 ( -1.999 14.581 0.000) 14.718 1.461 ( -1.766 10.804 0.000) 10.947 1.707 ( 7.328 5.483 0.000) 9.152 1.912 ( 2.115 -1.712 0.000) 2.721 2.118 ( -4.322 0.683 0.000) 4.375 2.203 ( -1.421 -10.075 0.000) 10.174 2.293 ( -6.927 -9.273 0.000) 11.575 2.531 ( 1.189 -9.053 0.000) 9.131 2.534 ( 0.993 4.654 0.000) 4.759 2.706 ( 0.534 -6.297 0.000) 6.320 2.744 ( 1.280 4.971 0.000) 5.133 2.858 ( 3.000 10.431 0.000) 10.854 3.222 ( 4.436 -2.042 0.000) 4.883 3.281 ( 3.131 -5.031 0.000) 5.925 3.515 ( 0.205 16.192 0.000) 16.194 3.691 ( -4.091 15.967 0.000) 16.483 4.044 ( -3.561 4.288 0.000) 5.574 4.181 ( -6.049 5.636 0.000) 8.267 4.884 ( -3.676 2.630 0.000) 4.520 4.955 ( -4.260 1.173 0.000) 4.419 5.028 ( -1.137 1.835 0.000) 2.159 5.254 ( -3.333 -4.777 0.000) 5.825 6.060 ( 2.038 9.750 0.000) 9.961 6.389 ( -0.661 5.548 0.000) 5.587 6.426 ( 1.688 2.053 0.000) 2.658 6.553 ( 0.645 1.959 0.000) 2.062 6.731 ( 1.691 -11.827 0.000) 11.947 7.189 ( -4.197 -22.520 0.000) 22.907 7.370 ( 1.304 -12.754 0.000) 12.820 7.450 ( 1.500 -24.861 0.000) 24.906 9.142 ( 0.074 31.531 0.000) 31.531 9.827 ( -7.425 14.212 0.000) 16.035 10.737 ( 3.943 -4.049 0.000) 5.652 10.934 ( 3.736 -7.039 0.000) 7.969 ======================= Grid point 38 (23/105) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 5.615 15.037 0.000) 16.051 1.306 ( 3.394 4.123 0.000) 5.341 1.387 ( -2.155 13.967 0.000) 14.133 1.435 ( -0.906 10.711 0.000) 10.749 1.876 ( 8.698 6.936 0.000) 11.125 1.935 ( -1.933 -4.248 0.000) 4.667 2.101 ( 4.996 7.112 0.000) 8.691 2.121 ( -8.059 -3.677 0.000) 8.858 2.235 ( 3.592 -10.462 0.000) 11.061 2.521 ( -2.476 -0.289 0.000) 2.493 2.524 ( -1.104 -7.961 0.000) 8.037 2.679 ( -1.388 -1.230 0.000) 1.855 2.823 ( 5.012 6.580 0.000) 8.271 2.945 ( 5.352 9.502 0.000) 10.906 3.318 ( 3.581 -0.189 0.000) 3.586 3.351 ( 2.615 -1.755 0.000) 3.150 3.516 ( 0.004 15.209 0.000) 15.209 3.595 ( -4.662 15.734 0.000) 16.410 3.932 ( -6.938 8.593 0.000) 11.044 4.005 ( -10.590 8.970 0.000) 13.879 4.815 ( -2.398 -0.585 0.000) 2.469 4.877 ( -2.815 -1.843 0.000) 3.365 4.988 ( -2.595 -2.105 0.000) 3.342 5.159 ( -5.687 -7.177 0.000) 9.157 6.111 ( 2.819 8.776 0.000) 9.217 6.366 ( -1.760 6.496 0.000) 6.730 6.480 ( 3.398 2.811 0.000) 4.410 6.571 ( 1.022 1.945 0.000) 2.197 6.775 ( 2.481 -12.167 0.000) 12.418 7.085 ( -5.735 -21.649 0.000) 22.396 7.400 ( 1.385 -14.952 0.000) 15.016 7.466 ( -0.094 -24.369 0.000) 24.369 9.152 ( 1.096 31.000 0.000) 31.020 9.642 ( -9.895 19.246 0.000) 21.641 10.842 ( 5.891 -5.036 0.000) 7.750 11.012 ( 3.382 -8.489 0.000) 9.138 ======================= Grid point 39 (24/105) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.229 10.449 0.000) 10.451 1.364 ( 3.741 14.421 0.000) 14.898 1.398 ( 3.809 7.906 0.000) 8.776 1.421 ( 0.229 9.042 0.000) 9.045 1.859 ( -4.137 0.633 0.000) 4.185 1.932 ( -7.294 1.054 0.000) 7.369 2.070 ( 7.616 2.472 0.000) 8.007 2.256 ( 6.695 4.516 0.000) 8.075 2.367 ( 8.308 -5.454 0.000) 9.939 2.444 ( -3.768 -1.740 0.000) 4.150 2.513 ( 0.309 -6.030 0.000) 6.038 2.653 ( -1.692 -2.086 0.000) 2.686 2.947 ( 7.341 9.797 0.000) 12.242 3.065 ( 6.170 8.166 0.000) 10.234 3.311 ( -4.915 6.774 0.000) 8.369 3.332 ( -4.779 4.238 0.000) 6.388 3.511 ( -1.198 15.666 0.000) 15.712 3.522 ( -2.684 16.781 0.000) 16.994 3.809 ( -3.958 7.752 0.000) 8.704 3.814 ( -6.033 7.681 0.000) 9.767 4.798 ( 0.649 -2.882 0.000) 2.954 4.849 ( -0.220 -2.839 0.000) 2.847 4.933 ( -2.255 -8.243 0.000) 8.546 5.037 ( -5.884 -10.049 0.000) 11.645 6.173 ( 3.274 7.696 0.000) 8.363 6.316 ( -3.145 6.365 0.000) 7.100 6.549 ( 2.974 3.915 0.000) 4.916 6.589 ( 0.612 2.712 0.000) 2.781 6.827 ( 2.688 -13.430 0.000) 13.696 6.971 ( -5.029 -19.053 0.000) 19.706 7.422 ( 0.753 -17.765 0.000) 17.781 7.452 ( -0.993 -23.011 0.000) 23.032 9.195 ( 3.336 29.540 0.000) 29.727 9.448 ( -8.864 23.689 0.000) 25.293 10.959 ( 5.158 -6.406 0.000) 8.225 11.056 ( 0.757 -8.613 0.000) 8.646 ======================= Grid point 40 (25/105) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -1.386 13.029 0.000) 13.102 1.366 ( 1.386 13.029 0.000) 13.102 1.454 ( -0.107 7.500 0.000) 7.501 1.454 ( 0.107 7.500 0.000) 7.501 1.820 ( -1.800 1.103 0.000) 2.111 1.820 ( 1.800 1.103 0.000) 2.111 2.229 ( -7.044 1.201 0.000) 7.145 2.229 ( 7.044 1.201 0.000) 7.145 2.452 ( -1.503 0.655 0.000) 1.640 2.452 ( 1.503 0.655 0.000) 1.640 2.580 ( -5.740 -5.518 0.000) 7.962 2.580 ( 5.740 -5.518 0.000) 7.962 3.117 ( -7.672 11.264 0.000) 13.629 3.117 ( 7.672 11.264 0.000) 13.629 3.217 ( -4.073 5.767 0.000) 7.060 3.217 ( 4.073 5.767 0.000) 7.060 3.486 ( -0.138 19.501 0.000) 19.501 3.486 ( 0.138 19.501 0.000) 19.501 3.771 ( -0.338 5.144 0.000) 5.155 3.771 ( 0.338 5.144 0.000) 5.155 4.830 ( -1.978 -2.187 0.000) 2.949 4.830 ( 1.978 -2.187 0.000) 2.949 4.939 ( -3.228 -12.389 0.000) 12.803 4.939 ( 3.228 -12.389 0.000) 12.803 6.244 ( -3.699 6.733 0.000) 7.682 6.244 ( 3.699 6.733 0.000) 7.682 6.589 ( -0.872 3.791 0.000) 3.889 6.589 ( 0.872 3.791 0.000) 3.889 6.887 ( -3.351 -15.881 0.000) 16.231 6.887 ( 3.351 -15.881 0.000) 16.231 7.434 ( -0.665 -20.657 0.000) 20.668 7.434 ( 0.665 -20.657 0.000) 20.668 9.292 ( -6.253 27.073 0.000) 27.786 9.292 ( 6.253 27.073 0.000) 27.786 11.039 ( -2.498 -7.747 0.000) 8.140 11.039 ( 2.498 -7.747 0.000) 8.140 ======================= Grid point 45 (26/105) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 6.595 0.000) 6.595 1.430 ( 0.000 14.534 0.000) 14.534 1.652 ( 0.000 1.273 0.000) 1.273 1.714 ( 0.000 9.247 0.000) 9.247 1.740 ( 0.000 -13.279 0.000) 13.279 1.779 ( 0.000 16.367 0.000) 16.367 2.010 ( 0.000 -10.867 0.000) 10.867 2.133 ( 0.000 -1.908 0.000) 1.908 2.166 ( 0.000 -7.631 0.000) 7.631 2.328 ( 0.000 -9.532 0.000) 9.532 2.542 ( 0.000 -0.699 0.000) 0.699 2.608 ( 0.000 -3.517 0.000) 3.517 2.861 ( 0.000 7.441 0.000) 7.441 2.987 ( 0.000 6.745 0.000) 6.745 3.126 ( 0.000 -6.246 0.000) 6.246 3.157 ( 0.000 -1.367 0.000) 1.367 3.844 ( 0.000 16.649 0.000) 16.649 3.996 ( 0.000 9.796 0.000) 9.796 4.115 ( 0.000 1.765 0.000) 1.765 4.262 ( 0.000 -2.603 0.000) 2.603 4.995 ( 0.000 3.341 0.000) 3.341 5.022 ( 0.000 0.682 0.000) 0.682 5.082 ( 0.000 -0.087 0.000) 0.087 5.191 ( 0.000 -5.830 0.000) 5.830 6.256 ( 0.000 11.921 0.000) 11.921 6.417 ( 0.000 3.972 0.000) 3.972 6.544 ( 0.000 -2.152 0.000) 2.152 6.556 ( 0.000 7.326 0.000) 7.326 6.610 ( 0.000 0.677 0.000) 0.677 6.920 ( 0.000 -11.473 0.000) 11.473 6.966 ( 0.000 -21.042 0.000) 21.042 7.044 ( 0.000 -17.732 0.000) 17.732 9.746 ( 0.000 28.454 0.000) 28.454 10.160 ( 0.000 14.104 0.000) 14.104 10.540 ( 0.000 -12.182 0.000) 12.182 10.712 ( 0.000 -11.942 0.000) 11.942 ======================= Grid point 46 (27/105) ======================= q-point: ( 0.12 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 2.774 5.521 0.000) 6.178 1.446 ( 1.566 12.438 0.000) 12.536 1.623 ( -0.897 4.951 0.000) 5.032 1.634 ( -5.652 -2.626 0.000) 6.232 1.823 ( 8.252 6.781 0.000) 10.681 1.874 ( 4.933 7.559 0.000) 9.027 2.005 ( 0.212 -8.574 0.000) 8.577 2.138 ( -2.957 -5.843 0.000) 6.549 2.150 ( 1.721 0.954 0.000) 1.967 2.337 ( 0.902 -10.504 0.000) 10.542 2.548 ( -1.465 -1.749 0.000) 2.281 2.591 ( 0.191 -5.303 0.000) 5.306 2.893 ( 3.320 8.505 0.000) 9.130 3.019 ( 2.920 6.648 0.000) 7.261 3.173 ( 4.396 -5.945 0.000) 7.394 3.189 ( 3.259 -1.929 0.000) 3.787 3.844 ( -0.061 16.470 0.000) 16.471 3.953 ( -3.460 10.792 0.000) 11.333 4.127 ( 0.160 2.792 0.000) 2.796 4.236 ( -2.664 -1.010 0.000) 2.849 4.930 ( -5.797 2.738 0.000) 6.411 4.946 ( -6.542 0.146 0.000) 6.544 5.050 ( -3.374 -1.163 0.000) 3.569 5.140 ( -4.928 -6.639 0.000) 8.268 6.270 ( 1.208 11.577 0.000) 11.640 6.437 ( 1.828 3.575 0.000) 4.015 6.547 ( -0.745 7.038 0.000) 7.077 6.548 ( 0.498 -1.717 0.000) 1.787 6.626 ( 1.411 -0.105 0.000) 1.415 6.874 ( -3.114 -11.349 0.000) 11.769 6.995 ( 1.341 -20.460 0.000) 20.504 7.047 ( 0.201 -18.131 0.000) 18.132 9.750 ( 0.363 28.927 0.000) 28.930 10.122 ( -3.510 16.067 0.000) 16.446 10.571 ( 2.948 -12.881 0.000) 13.214 10.734 ( 1.883 -13.140 0.000) 13.274 ======================= Grid point 47 (28/105) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 3.249 3.832 0.000) 5.024 1.493 ( 2.965 9.189 0.000) 9.655 1.546 ( -2.652 -0.251 0.000) 2.664 1.616 ( -0.285 6.368 0.000) 6.375 1.946 ( 1.279 7.856 0.000) 7.960 1.986 ( 4.398 2.177 0.000) 4.907 2.023 ( -1.842 -4.376 0.000) 4.748 2.100 ( 5.828 -1.060 0.000) 5.924 2.216 ( 4.907 3.085 0.000) 5.797 2.369 ( 2.667 -8.011 0.000) 8.443 2.479 ( -3.863 -2.184 0.000) 4.438 2.616 ( 1.109 -4.560 0.000) 4.692 2.994 ( 6.310 9.409 0.000) 11.329 3.097 ( 4.599 6.544 0.000) 7.999 3.282 ( 5.214 -2.881 0.000) 5.957 3.285 ( 5.898 -4.907 0.000) 7.673 3.840 ( -0.407 16.178 0.000) 16.183 3.875 ( -3.883 12.786 0.000) 13.362 4.095 ( -3.469 5.747 0.000) 6.712 4.144 ( -6.497 3.820 0.000) 7.536 4.797 ( -7.095 -2.808 0.000) 7.631 4.798 ( -6.116 -0.266 0.000) 6.121 4.951 ( -5.991 -3.718 0.000) 7.051 5.003 ( -8.045 -8.491 0.000) 11.697 6.300 ( 1.600 10.733 0.000) 10.851 6.467 ( -0.148 4.159 0.000) 4.161 6.544 ( 1.469 5.003 0.000) 5.214 6.566 ( 1.338 -1.112 0.000) 1.740 6.660 ( 1.803 -1.407 0.000) 2.287 6.811 ( -2.962 -8.158 0.000) 8.679 7.007 ( -0.064 -21.502 0.000) 21.502 7.047 ( -0.279 -19.057 0.000) 19.059 9.762 ( 0.936 29.828 0.000) 29.843 10.031 ( -5.047 20.500 0.000) 21.112 10.649 ( 4.300 -14.625 0.000) 15.244 10.775 ( 1.904 -15.483 0.000) 15.600 ======================= Grid point 48 (29/105) ======================= q-point: ( 0.38 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 3.830 3.265 0.000) 5.033 1.533 ( 1.375 2.013 0.000) 2.438 1.553 ( 1.827 6.234 0.000) 6.496 1.600 ( -0.899 7.176 0.000) 7.233 1.912 ( -5.461 -1.006 0.000) 5.553 1.921 ( -3.087 7.119 0.000) 7.760 2.064 ( 4.127 -4.673 0.000) 6.235 2.272 ( -2.231 -5.402 0.000) 5.845 2.328 ( 12.450 2.470 0.000) 12.693 2.446 ( 4.079 -1.808 0.000) 4.462 2.454 ( 2.674 4.727 0.000) 5.431 2.619 ( -1.242 -1.857 0.000) 2.234 3.141 ( 8.011 9.627 0.000) 12.525 3.201 ( 5.436 6.246 0.000) 8.280 3.362 ( 1.498 -0.707 0.000) 1.656 3.368 ( 0.965 -0.812 0.000) 1.261 3.813 ( -1.438 13.038 0.000) 13.117 3.835 ( 0.297 15.632 0.000) 15.635 3.986 ( -8.042 8.467 0.000) 11.677 3.996 ( -5.607 8.980 0.000) 10.587 4.691 ( -2.715 -7.867 0.000) 8.323 4.713 ( -1.996 -5.052 0.000) 5.432 4.827 ( -5.589 -6.090 0.000) 8.266 4.837 ( -7.549 -9.937 0.000) 12.479 6.334 ( 1.825 9.484 0.000) 9.658 6.430 ( -2.653 6.106 0.000) 6.657 6.598 ( 2.663 2.702 0.000) 3.794 6.600 ( 1.752 -0.097 0.000) 1.754 6.693 ( 1.353 -2.781 0.000) 3.093 6.756 ( -2.373 -5.590 0.000) 6.073 7.002 ( -0.115 -21.820 0.000) 21.820 7.033 ( -1.056 -20.129 0.000) 20.157 9.791 ( 1.964 30.009 0.000) 30.073 9.929 ( -4.745 25.134 0.000) 25.578 10.732 ( 3.654 -16.524 0.000) 16.923 10.801 ( 0.435 -17.238 0.000) 17.243 ======================= Grid point 49 (30/105) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -3.292 4.360 0.000) 5.463 1.524 ( 3.292 4.360 0.000) 5.463 1.584 ( -2.387 3.827 0.000) 4.511 1.584 ( 2.387 3.827 0.000) 4.511 1.861 ( -1.256 4.701 0.000) 4.866 1.861 ( 1.256 4.701 0.000) 4.866 2.171 ( -5.963 -6.855 0.000) 9.086 2.171 ( 5.963 -6.855 0.000) 9.086 2.497 ( -0.227 3.098 0.000) 3.106 2.497 ( 0.227 3.098 0.000) 3.106 2.539 ( -7.250 0.546 0.000) 7.271 2.539 ( 7.250 0.546 0.000) 7.271 3.290 ( -2.480 6.378 0.000) 6.844 3.290 ( 2.480 6.378 0.000) 6.844 3.327 ( -0.807 4.676 0.000) 4.745 3.327 ( 0.807 4.676 0.000) 4.745 3.832 ( -2.433 14.204 0.000) 14.411 3.832 ( 2.433 14.204 0.000) 14.411 3.901 ( -2.321 8.433 0.000) 8.747 3.901 ( 2.321 8.433 0.000) 8.747 4.690 ( -1.729 -10.546 0.000) 10.687 4.690 ( 1.729 -10.546 0.000) 10.687 4.749 ( -0.874 -6.942 0.000) 6.997 4.749 ( 0.874 -6.942 0.000) 6.997 6.377 ( -2.413 7.813 0.000) 8.177 6.377 ( 2.413 7.813 0.000) 8.177 6.625 ( -0.234 1.765 0.000) 1.781 6.625 ( 0.234 1.765 0.000) 1.781 6.718 ( -1.333 -4.485 0.000) 4.679 6.718 ( 1.333 -4.485 0.000) 4.679 7.010 ( -0.946 -21.193 0.000) 21.214 7.010 ( 0.946 -21.193 0.000) 21.214 9.845 ( -3.418 28.514 0.000) 28.718 9.845 ( 3.418 28.514 0.000) 28.718 10.788 ( -1.719 -17.595 0.000) 17.679 10.788 ( 1.719 -17.595 0.000) 17.679 ======================= Grid point 54 (31/105) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 0.000 -12.663 0.000) 12.663 1.473 ( 0.000 12.663 0.000) 12.663 1.642 ( 0.000 -5.080 0.000) 5.080 1.642 ( 0.000 5.080 0.000) 5.080 1.832 ( 0.000 -5.873 0.000) 5.873 1.832 ( 0.000 5.873 0.000) 5.873 2.039 ( 0.000 -9.155 0.000) 9.155 2.039 ( 0.000 9.155 0.000) 9.155 2.158 ( 0.000 -6.350 0.000) 6.350 2.158 ( 0.000 6.350 0.000) 6.350 2.545 ( 0.000 -1.887 0.000) 1.887 2.545 ( 0.000 1.887 0.000) 1.887 3.001 ( 0.000 -6.722 0.000) 6.722 3.001 ( 0.000 6.722 0.000) 6.722 3.099 ( 0.000 -4.578 0.000) 4.578 3.099 ( 0.000 4.578 0.000) 4.578 4.115 ( 0.000 -2.568 0.000) 2.568 4.115 ( 0.000 2.568 0.000) 2.568 4.125 ( 0.000 -11.316 0.000) 11.316 4.125 ( 0.000 11.316 0.000) 11.316 5.051 ( 0.000 -2.149 0.000) 2.149 5.051 ( 0.000 2.149 0.000) 2.149 5.078 ( 0.000 -5.333 0.000) 5.333 5.078 ( 0.000 5.333 0.000) 5.333 6.457 ( 0.000 -7.323 0.000) 7.323 6.457 ( 0.000 7.323 0.000) 7.323 6.572 ( 0.000 -10.306 0.000) 10.306 6.572 ( 0.000 10.306 0.000) 10.306 6.734 ( 0.000 -12.299 0.000) 12.299 6.734 ( 0.000 12.299 0.000) 12.299 6.755 ( 0.000 -4.707 0.000) 4.707 6.755 ( 0.000 4.707 0.000) 4.707 10.223 ( 0.000 -20.375 0.000) 20.375 10.223 ( 0.000 20.375 0.000) 20.375 10.446 ( 0.000 -14.766 0.000) 14.766 10.446 ( 0.000 14.766 0.000) 14.766 ======================= Grid point 56 (32/105) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -0.500 -9.691 0.000) 9.704 1.465 ( -0.500 9.691 0.000) 9.704 1.624 ( -0.802 -5.351 0.000) 5.411 1.624 ( -0.802 5.351 0.000) 5.411 1.910 ( 5.951 -2.854 0.000) 6.600 1.910 ( 5.951 2.854 0.000) 6.600 2.086 ( 3.822 -8.571 0.000) 9.385 2.086 ( 3.822 8.571 0.000) 9.385 2.147 ( -0.574 -7.550 0.000) 7.572 2.147 ( -0.574 7.550 0.000) 7.572 2.525 ( -1.492 -0.763 0.000) 1.676 2.525 ( -1.492 0.763 0.000) 1.676 3.047 ( 4.265 -7.140 0.000) 8.316 3.047 ( 4.265 7.140 0.000) 8.316 3.128 ( 2.800 -4.478 0.000) 5.281 3.128 ( 2.800 4.478 0.000) 5.281 4.109 ( -0.724 -4.855 0.000) 4.909 4.109 ( -0.724 4.855 0.000) 4.909 4.119 ( -0.589 -10.805 0.000) 10.821 4.119 ( -0.589 10.805 0.000) 10.821 4.990 ( -5.706 -3.898 0.000) 6.910 4.990 ( -5.706 3.898 0.000) 6.910 5.013 ( -6.110 -5.826 0.000) 8.443 5.013 ( -6.110 5.826 0.000) 8.443 6.469 ( 1.058 -7.242 0.000) 7.319 6.469 ( 1.058 7.242 0.000) 7.319 6.576 ( 0.458 -8.834 0.000) 8.845 6.576 ( 0.458 8.834 0.000) 8.845 6.735 ( 0.077 -11.951 0.000) 11.951 6.735 ( 0.077 11.951 0.000) 11.951 6.747 ( -0.818 -4.568 0.000) 4.641 6.747 ( -0.818 4.568 0.000) 4.641 10.239 ( 1.544 -21.165 0.000) 21.221 10.239 ( 1.544 21.165 0.000) 21.221 10.441 ( -0.451 -16.277 0.000) 16.284 10.441 ( -0.451 16.277 0.000) 16.284 ======================= Grid point 58 (33/105) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.923 -5.286 0.000) 5.366 1.467 ( 0.923 5.287 0.000) 5.366 1.629 ( 1.112 -4.512 0.000) 4.647 1.629 ( 1.112 4.512 0.000) 4.647 1.977 ( -0.778 -2.115 0.000) 2.253 1.977 ( -0.778 2.115 0.000) 2.253 2.145 ( 0.750 -9.411 0.000) 9.441 2.145 ( 0.750 9.411 0.000) 9.441 2.208 ( 7.863 -8.400 0.000) 11.506 2.208 ( 7.863 8.400 0.000) 11.506 2.516 ( 1.229 -5.096 0.000) 5.242 2.516 ( 1.229 5.096 0.000) 5.242 3.163 ( 6.730 -7.635 0.000) 10.178 3.163 ( 6.730 7.635 0.000) 10.178 3.208 ( 4.760 -4.765 0.000) 6.735 3.208 ( 4.760 4.765 0.000) 6.735 4.079 ( -2.261 -7.100 0.000) 7.452 4.079 ( -2.261 7.100 0.000) 7.452 4.097 ( -1.668 -8.897 0.000) 9.052 4.097 ( -1.668 8.897 0.000) 9.052 4.839 ( -8.383 -6.190 0.000) 10.421 4.839 ( -8.383 6.190 0.000) 10.421 4.852 ( -8.987 -6.102 0.000) 10.863 4.852 ( -8.987 6.102 0.000) 10.863 6.497 ( 1.684 -7.490 0.000) 7.677 6.497 ( 1.684 7.490 0.000) 7.677 6.590 ( 0.863 -5.884 0.000) 5.947 6.590 ( 0.863 5.884 0.000) 5.947 6.722 ( -1.457 -2.719 0.000) 3.085 6.722 ( -1.457 2.719 0.000) 3.085 6.735 ( -0.161 -10.708 0.000) 10.710 6.735 ( -0.161 10.708 0.000) 10.710 10.280 ( 2.324 -22.996 0.000) 23.113 10.280 ( 2.324 22.996 0.000) 23.113 10.427 ( -0.934 -19.680 0.000) 19.702 10.427 ( -0.934 19.680 0.000) 19.702 ======================= Grid point 60 (34/105) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 3.154 -2.900 0.000) 4.285 1.508 ( 3.154 2.900 0.000) 4.285 1.642 ( -0.782 -2.360 0.000) 2.486 1.642 ( -0.782 2.360 0.000) 2.486 1.951 ( 0.160 -5.097 0.000) 5.100 1.951 ( 0.160 5.097 0.000) 5.100 2.104 ( -4.161 -10.207 0.000) 11.023 2.104 ( -4.161 10.207 0.000) 11.023 2.400 ( 9.340 -3.424 0.000) 9.948 2.400 ( 9.340 3.424 0.000) 9.948 2.559 ( 1.784 -4.593 0.000) 4.927 2.559 ( 1.784 4.593 0.000) 4.927 3.299 ( 5.889 -6.101 0.000) 8.480 3.299 ( 5.889 6.101 0.000) 8.480 3.308 ( 4.594 -4.479 0.000) 6.417 3.308 ( 4.594 4.479 0.000) 6.417 4.023 ( -2.786 -6.925 0.000) 7.465 4.023 ( -2.786 6.926 0.000) 7.465 4.049 ( -2.963 -4.312 0.000) 5.233 4.049 ( -2.963 4.312 0.000) 5.233 4.682 ( -6.212 -6.634 0.000) 9.089 4.682 ( -6.212 6.634 0.000) 9.089 4.684 ( -6.568 -4.032 0.000) 7.707 4.684 ( -6.568 4.032 0.000) 7.707 6.535 ( 1.991 -8.909 0.000) 9.128 6.535 ( 1.991 8.909 0.000) 9.128 6.601 ( -0.270 -10.053 0.000) 10.057 6.601 ( -0.270 10.053 0.000) 10.057 6.699 ( -0.437 -5.047 0.000) 5.066 6.699 ( -0.437 5.047 0.000) 5.066 6.726 ( -0.721 -8.632 0.000) 8.662 6.726 ( -0.721 8.632 0.000) 8.662 10.328 ( 2.283 -24.615 0.000) 24.720 10.328 ( 2.283 24.615 0.000) 24.720 10.404 ( -1.396 -22.992 0.000) 23.035 10.404 ( -1.396 22.992 0.000) 23.035 ======================= Grid point 62 (35/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -4.027 -2.211 0.000) 4.594 1.586 ( 4.027 -2.211 0.000) 4.594 1.586 ( -4.027 2.211 0.000) 4.594 1.586 ( 4.027 2.211 0.000) 4.594 2.006 ( -4.635 -8.997 0.000) 10.120 2.006 ( 4.635 -8.997 0.000) 10.120 2.006 ( -4.635 8.997 0.000) 10.120 2.006 ( 4.635 8.997 0.000) 10.120 2.543 ( -3.991 -1.085 0.000) 4.136 2.543 ( -3.991 1.085 0.000) 4.136 2.543 ( 3.991 -1.085 0.000) 4.136 2.543 ( 3.991 1.085 0.000) 4.136 3.364 ( -0.076 -1.093 0.000) 1.096 3.364 ( 0.076 -1.093 0.000) 1.096 3.364 ( -0.076 1.093 0.000) 1.096 3.364 ( 0.076 1.093 0.000) 1.096 3.999 ( -1.029 -2.511 0.000) 2.713 3.999 ( 1.029 -2.511 0.000) 2.713 3.999 ( -1.029 2.511 0.000) 2.713 3.999 ( 1.029 2.511 0.000) 2.713 4.614 ( -0.054 -4.106 0.000) 4.106 4.614 ( 0.054 -4.106 0.000) 4.106 4.614 ( -0.054 4.106 0.000) 4.106 4.614 ( 0.054 4.106 0.000) 4.106 6.576 ( -1.866 -11.335 0.000) 11.488 6.576 ( 1.866 -11.335 0.000) 11.488 6.576 ( -1.866 11.335 0.000) 11.488 6.576 ( 1.866 11.335 0.000) 11.488 6.708 ( -0.966 -7.158 0.000) 7.223 6.708 ( 0.966 -7.158 0.000) 7.223 6.708 ( -0.966 7.158 0.000) 7.223 6.708 ( 0.966 7.158 0.000) 7.223 10.371 ( -1.859 -24.794 0.000) 24.864 10.371 ( 1.859 -24.794 0.000) 24.864 10.371 ( -1.859 24.794 0.000) 24.864 10.371 ( 1.859 24.794 0.000) 24.864 ======================= Grid point 117 (36/105) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 0.000 11.223) 11.223 0.255 ( 0.000 0.000 11.846) 11.846 0.418 ( 0.000 0.000 20.862) 20.862 0.684 ( 0.000 0.000 -2.370) 2.370 0.732 ( 0.000 0.000 -3.881) 3.881 1.295 ( 0.000 0.000 0.674) 0.674 1.354 ( 0.000 0.000 -0.695) 0.695 1.478 ( 0.000 0.000 -8.798) 8.798 1.835 ( 0.000 0.000 3.712) 3.712 2.059 ( 0.000 0.000 6.129) 6.129 2.244 ( 0.000 0.000 -5.931) 5.931 2.505 ( 0.000 0.000 -1.373) 1.373 2.631 ( 0.000 0.000 -2.295) 2.295 2.824 ( 0.000 0.000 -4.426) 4.426 3.221 ( 0.000 0.000 3.753) 3.753 3.418 ( 0.000 0.000 2.978) 2.978 3.463 ( 0.000 0.000 -2.137) 2.137 3.626 ( 0.000 0.000 -2.079) 2.079 3.901 ( 0.000 0.000 2.971) 2.971 3.970 ( 0.000 0.000 0.512) 0.512 4.492 ( 0.000 0.000 1.083) 1.083 4.575 ( 0.000 0.000 -0.828) 0.828 4.630 ( 0.000 0.000 2.173) 2.173 4.803 ( 0.000 0.000 -1.767) 1.767 5.084 ( 0.000 0.000 2.425) 2.425 5.289 ( 0.000 0.000 -2.346) 2.346 6.128 ( 0.000 0.000 6.415) 6.415 6.445 ( 0.000 0.000 -0.334) 0.334 6.711 ( 0.000 0.000 -0.238) 0.238 6.867 ( 0.000 0.000 -4.088) 4.088 8.836 ( 0.000 0.000 0.127) 0.127 8.854 ( 0.000 0.000 -0.277) 0.277 9.853 ( 0.000 0.000 0.057) 0.057 9.859 ( 0.000 0.000 -0.078) 0.078 10.066 ( 0.000 0.000 0.887) 0.887 10.127 ( 0.000 0.000 -0.522) 0.522 ======================= Grid point 118 (37/105) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 4.579 0.000 8.610) 9.752 0.441 ( 12.550 0.000 5.146) 13.564 0.690 ( 21.126 0.000 9.704) 23.248 0.709 ( 2.118 0.000 -1.824) 2.795 0.831 ( 8.938 0.000 -3.449) 9.581 1.312 ( 1.677 0.000 0.673) 1.807 1.366 ( 1.097 0.000 -0.579) 1.241 1.427 ( -4.557 0.000 -7.827) 9.057 1.917 ( 7.976 0.000 3.718) 8.800 1.956 ( -3.697 0.000 1.365) 3.941 2.314 ( 6.527 0.000 -5.611) 8.608 2.360 ( -9.058 0.000 -4.114) 9.949 2.926 ( 13.161 0.000 -1.453) 13.241 3.228 ( 0.606 0.000 3.471) 3.524 3.228 ( 1.029 0.000 -6.973) 7.049 3.397 ( 8.684 0.000 -11.394) 14.326 3.452 ( -1.069 0.000 -1.986) 2.255 3.480 ( -12.467 0.000 -2.435) 12.703 3.881 ( -1.833 0.000 2.566) 3.154 3.941 ( -2.663 0.000 0.625) 2.736 4.544 ( 6.359 0.000 -0.041) 6.359 4.591 ( -3.670 0.000 2.127) 4.242 4.620 ( 4.675 0.000 -0.917) 4.764 4.761 ( -4.071 0.000 -1.732) 4.424 5.184 ( 6.908 0.000 -1.788) 7.136 5.335 ( 3.710 0.000 -2.314) 4.373 6.124 ( -0.764 0.000 8.701) 8.734 6.173 ( -2.795 0.000 19.847) 20.042 6.925 ( 6.319 0.000 -3.779) 7.363 7.469 ( 31.806 0.000 -34.617) 47.010 8.838 ( 0.213 0.000 0.017) 0.214 8.860 ( 0.593 0.000 0.095) 0.600 9.480 ( -18.014 0.000 26.390) 31.952 9.849 ( -0.384 0.000 0.056) 0.388 9.854 ( -0.429 0.000 -0.068) 0.434 10.574 ( 6.122 0.000 -24.553) 25.304 ======================= Grid point 119 (38/105) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 8.861 0.000 1.129) 8.932 0.652 ( 7.558 0.000 1.487) 7.703 0.754 ( 2.077 0.000 -0.922) 2.272 0.964 ( 2.374 0.000 -4.714) 5.278 1.074 ( 11.656 0.000 4.163) 12.377 1.353 ( 0.054 0.000 -3.313) 3.313 1.359 ( 2.621 0.000 0.490) 2.667 1.394 ( 1.508 0.000 -0.341) 1.546 1.901 ( -0.945 0.000 0.874) 1.287 2.147 ( 13.944 0.000 3.427) 14.359 2.253 ( -1.274 0.000 -4.374) 4.556 2.485 ( 9.330 0.000 -4.435) 10.330 3.036 ( -7.486 0.000 0.895) 7.539 3.081 ( -6.512 0.000 1.942) 6.796 3.222 ( -6.681 0.000 -2.684) 7.200 3.246 ( 1.147 0.000 2.563) 2.808 3.421 ( -1.994 0.000 -1.602) 2.557 3.467 ( -4.094 0.000 -9.946) 10.755 3.851 ( -0.930 0.000 0.453) 1.035 3.880 ( -2.757 0.000 0.775) 2.864 4.492 ( -5.588 0.000 1.920) 5.909 4.645 ( -7.029 0.000 -1.557) 7.199 4.734 ( 10.892 0.000 -1.849) 11.048 4.767 ( 9.346 0.000 -0.898) 9.390 5.302 ( 4.207 0.000 -1.625) 4.510 5.406 ( 2.598 0.000 -1.288) 2.900 6.130 ( 1.142 0.000 10.655) 10.716 6.183 ( 1.174 0.000 16.859) 16.899 7.108 ( 11.178 0.000 -1.936) 11.345 7.820 ( 5.292 0.000 -24.168) 24.740 8.850 ( 1.042 0.000 -0.496) 1.155 8.874 ( 0.705 0.000 0.573) 0.909 9.345 ( 2.877 0.000 19.051) 19.267 9.839 ( -0.532 0.000 0.050) 0.534 9.843 ( -0.614 0.000 -0.043) 0.616 10.477 ( -12.095 0.000 -17.310) 21.117 ======================= Grid point 120 (39/105) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 8.839 0.000 -1.262) 8.928 0.755 ( 3.005 0.000 0.366) 3.028 0.786 ( 0.915 0.000 -0.341) 0.976 0.905 ( -6.124 0.000 -5.055) 7.941 1.158 ( 1.648 0.000 4.153) 4.468 1.376 ( -3.072 0.000 -1.568) 3.449 1.406 ( 1.845 0.000 0.197) 1.856 1.421 ( 0.978 0.000 -0.139) 0.988 1.987 ( 9.525 0.000 1.406) 9.628 2.264 ( 0.120 0.000 -4.095) 4.097 2.440 ( 13.592 0.000 2.452) 13.812 2.645 ( 5.094 0.000 -2.126) 5.520 2.875 ( -6.212 0.000 0.681) 6.249 2.888 ( -7.119 0.000 1.031) 7.193 3.186 ( -1.041 0.000 -2.127) 2.368 3.274 ( 1.725 0.000 0.996) 1.992 3.328 ( -7.831 0.000 -5.450) 9.541 3.373 ( -2.628 0.000 -1.144) 2.866 3.835 ( -0.551 0.000 -0.070) 0.555 3.845 ( -0.853 0.000 0.238) 0.886 4.392 ( -3.400 0.000 1.302) 3.641 4.494 ( -7.203 0.000 -1.017) 7.274 4.940 ( 8.704 0.000 -1.622) 8.854 4.965 ( 8.616 0.000 -1.070) 8.682 5.353 ( 1.108 0.000 0.101) 1.113 5.423 ( -1.024 0.000 0.409) 1.103 6.156 ( 1.262 0.000 10.128) 10.206 6.192 ( -0.264 0.000 14.401) 14.404 7.352 ( 12.290 0.000 -3.618) 12.811 7.784 ( -6.890 0.000 -14.357) 15.925 8.872 ( 0.945 0.000 -0.179) 0.962 8.885 ( 0.317 0.000 0.732) 0.798 9.524 ( 13.101 0.000 8.958) 15.871 9.830 ( -0.351 0.000 0.038) 0.353 9.832 ( -0.457 0.000 -0.012) 0.457 10.172 ( -16.648 0.000 -8.399) 18.646 ======================= Grid point 121 (40/105) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -5.916 0.000 -1.401) 6.079 0.781 ( 5.916 0.000 -1.401) 6.079 0.789 ( -0.616 0.000 -0.012) 0.616 0.789 ( 0.616 0.000 -0.012) 0.616 1.246 ( -7.088 0.000 0.457) 7.103 1.246 ( 7.088 0.000 0.457) 7.103 1.429 ( -0.311 0.000 0.006) 0.311 1.429 ( 0.311 0.000 0.006) 0.311 2.187 ( -7.889 0.000 -1.343) 8.002 2.187 ( 7.889 0.000 -1.343) 8.002 2.646 ( -5.506 0.000 0.628) 5.542 2.646 ( 5.506 0.000 0.628) 5.542 2.819 ( -0.513 0.000 0.553) 0.754 2.819 ( 0.513 0.000 0.553) 0.754 3.201 ( -3.635 0.000 -3.336) 4.934 3.201 ( 3.635 0.000 -3.336) 4.934 3.318 ( -2.588 0.000 -0.483) 2.633 3.318 ( 2.588 0.000 -0.483) 2.633 3.833 ( -0.296 0.000 -0.086) 0.308 3.833 ( 0.296 0.000 -0.086) 0.308 4.384 ( -2.843 0.000 0.099) 2.845 4.384 ( 2.843 0.000 0.099) 2.845 5.052 ( -1.085 0.000 -1.422) 1.789 5.052 ( 1.085 0.000 -1.422) 1.789 5.380 ( -2.264 0.000 1.243) 2.583 5.380 ( 2.264 0.000 1.243) 2.583 6.178 ( -0.929 0.000 11.656) 11.693 6.178 ( 0.929 0.000 11.656) 11.693 7.593 ( -11.100 0.000 -8.405) 13.923 7.593 ( 11.100 0.000 -8.405) 13.923 8.886 ( -0.324 0.000 0.483) 0.582 8.886 ( 0.324 0.000 0.483) 0.582 9.826 ( -0.057 0.000 0.017) 0.059 9.826 ( 0.057 0.000 0.017) 0.059 9.831 ( -16.403 0.000 0.327) 16.406 9.831 ( 16.403 0.000 0.327) 16.406 ======================= Grid point 126 (41/105) ======================= q-point: ( 0.00 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 4.264 15.500) 16.076 0.450 ( 0.000 16.219 6.030) 17.304 0.740 ( 0.000 30.442 4.064) 30.712 0.812 ( 0.000 8.663 -3.194) 9.233 0.868 ( 0.000 16.076 -1.783) 16.174 1.309 ( 0.000 0.269 -5.013) 5.020 1.569 ( 0.000 19.197 0.401) 19.201 1.648 ( 0.000 16.366 -2.648) 16.579 1.986 ( 0.000 3.263 -1.201) 3.478 2.393 ( 0.000 8.900 -5.949) 10.705 2.551 ( 0.000 5.152 -1.316) 5.317 2.622 ( 0.000 8.805 -6.070) 10.694 2.662 ( 0.000 2.969 1.083) 3.161 3.197 ( 0.000 -2.094 2.725) 3.436 3.277 ( 0.000 8.805 -20.713) 22.507 3.384 ( 0.000 -6.085 -2.484) 6.573 3.464 ( 0.000 -1.451 0.203) 1.465 3.586 ( 0.000 -6.308 -0.934) 6.377 3.915 ( 0.000 0.494 0.526) 0.721 3.934 ( 0.000 8.677 -3.871) 9.501 4.526 ( 0.000 3.991 1.341) 4.210 4.606 ( 0.000 3.383 -0.645) 3.444 5.047 ( 0.000 32.616 1.064) 32.633 5.087 ( 0.000 4.824 2.753) 5.554 5.296 ( 0.000 2.761 -2.732) 3.884 5.404 ( 0.000 29.407 -16.122) 33.537 6.151 ( 0.000 2.291 5.965) 6.390 6.446 ( 0.000 0.048 -0.136) 0.144 6.900 ( 0.000 3.702 -3.487) 5.086 7.212 ( 0.000 35.564 -39.306) 53.007 8.799 ( 0.000 -5.584 0.922) 5.660 8.802 ( 0.000 -5.070 -0.116) 5.071 9.281 ( 0.000 -37.146 0.261) 37.147 9.324 ( 0.000 -29.547 -1.266) 29.574 10.382 ( 0.000 13.258 7.665) 15.314 10.473 ( 0.000 20.627 0.196) 20.628 ======================= Grid point 127 (42/105) ======================= q-point: ( 0.12 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 0.704 7.526 8.284) 11.214 0.603 ( 9.979 10.309 6.439) 15.726 0.835 ( 2.639 8.736 -2.328) 9.418 0.876 ( 8.436 16.720 1.166) 18.764 0.959 ( 8.219 15.540 -0.666) 17.593 1.307 ( 0.672 1.433 -4.423) 4.698 1.591 ( 2.095 19.923 0.332) 20.036 1.652 ( 0.496 18.911 -1.885) 19.011 1.969 ( -1.652 2.996 -0.280) 3.433 2.300 ( -11.778 17.573 -0.723) 21.167 2.372 ( -7.889 1.814 -3.900) 8.986 2.456 ( 1.627 10.918 -3.705) 11.643 2.919 ( 10.505 -1.443 -0.584) 10.620 3.176 ( -2.146 -4.804 2.002) 5.629 3.324 ( -6.089 -5.842 -1.091) 8.509 3.360 ( -8.218 1.226 -0.761) 8.344 3.395 ( 5.062 -3.554 -12.845) 14.257 3.518 ( -5.989 -0.431 -1.639) 6.224 3.849 ( -4.946 0.139 0.553) 4.979 3.876 ( -4.240 0.197 0.284) 4.254 4.557 ( 2.918 3.460 1.598) 4.800 4.647 ( 3.812 2.822 -0.726) 4.798 4.998 ( -3.406 33.089 0.763) 33.273 5.054 ( -2.087 8.151 0.888) 8.461 5.333 ( 2.210 6.205 -3.028) 7.249 5.431 ( 2.736 22.747 -11.746) 25.747 6.149 ( -0.282 2.433 6.916) 7.337 6.244 ( -5.688 6.673 15.272) 17.611 6.962 ( 6.437 4.153 -2.806) 8.158 7.610 ( 20.865 9.653 -35.720) 42.479 8.787 ( -1.178 -9.189 2.483) 9.591 8.807 ( 0.413 -5.646 0.652) 5.698 9.021 ( -12.030 -22.657 10.716) 27.801 9.400 ( -0.496 -36.567 -4.858) 36.892 10.242 ( -2.475 22.314 7.169) 23.568 10.721 ( 7.694 10.286 -11.106) 16.981 ======================= Grid point 128 (43/105) ======================= q-point: ( 0.25 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 7.604 4.611 0.666) 8.918 0.789 ( 7.318 8.941 3.549) 12.087 0.882 ( 0.400 4.542 -2.696) 5.297 0.937 ( -1.105 4.852 -2.785) 5.703 1.138 ( 6.513 9.811 3.433) 12.266 1.394 ( 7.371 9.049 -3.331) 12.137 1.642 ( 2.334 20.860 0.329) 20.993 1.666 ( 0.617 21.870 -0.710) 21.891 1.935 ( -0.083 3.980 1.224) 4.165 2.242 ( 0.822 2.290 -2.337) 3.374 2.264 ( 3.243 6.809 1.108) 7.623 2.547 ( 5.422 5.127 -4.156) 8.542 3.048 ( -0.570 -1.955 -0.364) 2.069 3.080 ( -6.259 -2.847 0.960) 6.942 3.141 ( -9.483 -7.045 -0.907) 11.848 3.214 ( -3.554 0.624 2.887) 4.621 3.393 ( -5.835 -1.823 -2.884) 6.759 3.412 ( -3.629 -6.282 -8.272) 11.002 3.768 ( -2.672 -3.712 1.350) 4.769 3.794 ( -3.566 -3.858 1.266) 5.404 4.617 ( 2.030 2.509 2.187) 3.899 4.713 ( 0.632 5.605 -0.127) 5.642 4.976 ( 3.107 28.796 -0.354) 28.965 5.048 ( 2.184 13.797 -1.247) 14.024 5.365 ( 0.809 4.509 -1.733) 4.898 5.483 ( 1.469 14.340 -6.166) 15.678 6.156 ( 1.110 2.670 9.355) 9.791 6.221 ( 0.561 3.976 15.828) 16.330 7.149 ( 11.260 4.439 -1.095) 12.153 7.862 ( 4.071 2.341 -23.195) 23.665 8.769 ( 0.752 -23.057 6.743) 24.034 8.818 ( 0.594 -5.763 1.275) 5.932 8.883 ( -2.524 -13.275 4.872) 14.364 9.334 ( -5.315 -39.597 -4.267) 40.179 10.255 ( 2.915 25.109 4.292) 25.639 10.737 ( -4.293 16.079 -9.913) 19.371 ======================= Grid point 129 (44/105) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 7.945 2.575 -1.395) 8.468 0.815 ( -4.743 -2.650 -3.409) 6.414 0.886 ( 2.059 8.832 1.340) 9.167 0.916 ( -0.911 8.491 0.684) 8.568 1.242 ( 4.784 11.164 3.718) 12.702 1.468 ( -2.147 10.030 -1.764) 10.408 1.660 ( 0.167 18.936 -0.876) 18.957 1.674 ( 0.342 20.624 -0.291) 20.629 2.036 ( 9.235 6.399 1.245) 11.304 2.264 ( 1.273 0.425 -3.423) 3.676 2.449 ( 10.568 1.001 1.829) 10.772 2.637 ( 2.547 -0.642 -2.297) 3.490 2.905 ( -7.253 2.128 0.838) 7.605 2.919 ( -5.731 2.767 0.453) 6.380 3.119 ( 0.961 -7.490 -2.221) 7.872 3.175 ( -0.899 -7.093 1.405) 7.287 3.274 ( -5.730 -7.043 -3.100) 9.594 3.293 ( -6.624 -5.239 -4.184) 9.425 3.731 ( -1.265 -5.194 0.944) 5.428 3.738 ( -1.870 -4.737 1.178) 5.227 4.627 ( -0.483 7.875 1.811) 8.095 4.672 ( -3.093 14.371 0.558) 14.711 5.104 ( 7.205 16.745 -1.838) 18.321 5.148 ( 6.853 16.031 -1.462) 17.495 5.360 ( -1.127 0.686 -0.063) 1.321 5.471 ( -2.868 9.074 -2.488) 9.836 6.183 ( 1.406 2.874 9.603) 10.122 6.224 ( -0.372 3.374 13.494) 13.915 7.392 ( 12.122 4.220 -2.748) 13.126 7.817 ( -6.933 2.941 -13.613) 15.557 8.821 ( 1.713 -14.243 2.633) 14.585 8.830 ( 0.581 -4.433 0.040) 4.471 8.889 ( 4.441 -31.529 3.812) 32.068 9.199 ( -7.672 -42.161 -2.716) 42.939 10.342 ( 5.365 27.536 2.453) 28.160 10.610 ( -7.179 23.431 -4.553) 24.925 ======================= Grid point 130 (45/105) ======================= q-point: (-0.50 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -3.334 -0.468 -0.495) 3.402 0.738 ( 3.334 -0.468 -0.495) 3.402 0.903 ( -0.966 8.817 -0.041) 8.870 0.903 ( 0.966 8.817 -0.041) 8.870 1.357 ( -6.584 11.493 1.554) 13.336 1.357 ( 6.584 11.493 1.554) 13.336 1.673 ( -0.555 19.583 -1.060) 19.620 1.673 ( 0.555 19.583 -1.060) 19.620 2.215 ( -6.520 3.744 -1.277) 7.626 2.215 ( 6.520 3.744 -1.277) 7.626 2.619 ( -4.943 -2.528 0.155) 5.554 2.619 ( 4.943 -2.528 0.155) 5.554 2.848 ( -1.078 2.855 0.725) 3.137 2.848 ( 1.078 2.855 0.725) 3.137 3.156 ( -2.814 -4.252 -3.784) 6.349 3.156 ( 2.814 -4.252 -3.784) 6.349 3.200 ( -1.562 -10.484 -0.545) 10.614 3.200 ( 1.562 -10.484 -0.545) 10.614 3.718 ( -0.154 -5.217 0.993) 5.313 3.718 ( 0.154 -5.217 0.993) 5.313 4.627 ( -0.993 13.899 0.987) 13.969 4.627 ( 0.993 13.899 0.987) 13.969 5.218 ( -2.666 15.679 -2.058) 16.037 5.218 ( 2.666 15.679 -2.058) 16.037 5.380 ( -4.698 2.262 0.099) 5.215 5.380 ( 4.698 2.262 0.099) 5.215 6.209 ( -1.044 3.168 11.062) 11.554 6.209 ( 1.044 3.168 11.062) 11.554 7.628 ( -10.885 3.603 -7.492) 13.696 7.628 ( 10.885 3.603 -7.492) 13.696 8.832 ( -0.177 -6.255 0.779) 6.305 8.832 ( 0.177 -6.255 0.779) 6.305 9.034 ( -8.249 -41.901 0.310) 42.706 9.034 ( 8.249 -41.901 0.310) 42.706 10.466 ( -6.739 27.440 -0.168) 28.256 10.466 ( 6.739 27.440 -0.168) 28.256 ======================= Grid point 135 (46/105) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 11.424 9.090) 14.599 0.770 ( 0.000 15.977 3.389) 16.332 1.014 ( 0.000 11.214 -2.438) 11.476 1.188 ( 0.000 12.420 -4.159) 13.098 1.311 ( 0.000 26.429 -0.486) 26.433 1.325 ( 0.000 4.080 -2.583) 4.828 1.999 ( 0.000 19.921 -0.944) 19.943 2.009 ( 0.000 18.200 0.018) 18.200 2.080 ( 0.000 9.323 2.052) 9.547 2.472 ( 0.000 0.634 -5.680) 5.715 2.653 ( 0.000 -0.194 0.006) 0.194 2.726 ( 0.000 5.212 2.928) 5.978 2.735 ( 0.000 3.016 -2.778) 4.100 3.171 ( 0.000 -14.364 -6.909) 15.939 3.181 ( 0.000 2.601 0.003) 2.601 3.243 ( 0.000 -5.584 -1.882) 5.892 3.383 ( 0.000 -3.117 0.277) 3.130 3.407 ( 0.000 -9.829 0.077) 9.830 4.009 ( 0.000 6.819 0.386) 6.830 4.056 ( 0.000 2.602 -3.197) 4.122 4.660 ( 0.000 9.351 0.992) 9.404 4.703 ( 0.000 6.314 -0.202) 6.317 5.077 ( 0.000 -0.372 3.086) 3.108 5.323 ( 0.000 0.902 -2.146) 2.328 5.742 ( 0.000 10.289 0.802) 10.320 5.860 ( 0.000 37.909 -1.907) 37.957 6.214 ( 0.000 4.129 4.898) 6.406 6.450 ( 0.000 0.584 0.698) 0.910 7.048 ( 0.000 12.888 -1.445) 12.969 7.455 ( 0.000 -10.296 -18.078) 20.804 8.419 ( 0.000 -27.038 4.976) 27.492 8.522 ( 0.000 -39.035 -0.074) 39.035 8.688 ( 0.000 -5.508 1.165) 5.630 9.217 ( 0.000 12.179 -20.991) 24.268 10.611 ( 0.000 9.877 7.684) 12.515 10.785 ( 0.000 11.394 -0.390) 11.400 ======================= Grid point 136 (47/105) ======================= q-point: ( 0.12 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 1.424 13.077 5.645) 14.314 0.829 ( 5.013 12.715 4.080) 14.263 1.014 ( 0.009 9.938 -2.752) 10.312 1.145 ( -4.197 8.024 -5.205) 10.445 1.313 ( 4.118 16.471 2.194) 17.119 1.465 ( 8.962 16.235 -3.057) 18.794 1.994 ( -1.129 10.841 -0.592) 10.916 2.032 ( 2.267 20.697 -0.101) 20.821 2.090 ( 1.743 14.869 1.793) 15.078 2.381 ( -7.675 0.478 -3.104) 8.293 2.581 ( -7.152 10.119 -0.332) 12.396 2.630 ( -1.107 6.045 -0.964) 6.220 2.840 ( 3.713 -6.865 -0.424) 7.816 3.042 ( -6.810 -9.268 -1.723) 11.630 3.182 ( -4.149 -4.407 -1.329) 6.197 3.263 ( 1.803 -4.666 -4.860) 6.975 3.377 ( -1.210 -0.829 0.768) 1.655 3.442 ( 1.116 -6.093 -0.264) 6.200 3.906 ( -8.661 5.616 0.196) 10.324 3.948 ( -8.897 3.743 -1.149) 9.721 4.672 ( 1.228 7.937 1.284) 8.133 4.724 ( 1.980 4.797 -0.207) 5.193 5.087 ( 1.189 -0.115 2.780) 3.026 5.321 ( -0.238 1.129 -2.022) 2.328 5.703 ( -2.422 19.363 1.116) 19.546 5.905 ( 2.230 28.049 -5.084) 28.594 6.216 ( 0.308 4.425 5.515) 7.078 6.376 ( -4.191 5.802 6.036) 9.363 7.117 ( 6.609 12.650 -0.663) 14.288 7.563 ( 8.186 -17.019 -13.546) 23.242 8.336 ( -6.016 -25.190 4.874) 26.353 8.555 ( 0.823 -39.427 -1.270) 39.456 8.689 ( 0.164 -5.482 1.032) 5.581 9.096 ( -9.745 12.156 -14.426) 21.233 10.596 ( 0.959 13.714 5.980) 14.991 10.899 ( 6.710 7.235 -3.807) 10.576 ======================= Grid point 137 (48/105) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 5.618 13.403 0.755) 14.553 0.911 ( 0.096 6.580 1.039) 6.662 1.013 ( 1.746 9.333 -1.855) 9.674 1.081 ( -1.408 7.699 -0.028) 7.826 1.423 ( 5.939 16.514 2.496) 17.726 1.649 ( 7.769 14.783 -3.899) 17.150 1.944 ( -2.940 5.545 0.788) 6.325 2.070 ( -0.555 17.370 -0.506) 17.386 2.172 ( 6.160 19.230 0.663) 20.204 2.266 ( -0.643 3.806 -1.209) 4.045 2.470 ( -2.175 12.493 1.418) 12.760 2.637 ( 0.581 3.403 -2.202) 4.095 2.870 ( -0.440 -12.250 -1.113) 12.309 2.924 ( -3.938 -10.754 -0.553) 11.466 3.097 ( -4.205 1.194 -1.157) 4.522 3.244 ( -3.761 -4.468 -4.364) 7.291 3.302 ( -6.073 3.352 0.472) 6.953 3.391 ( -6.726 0.032 -0.719) 6.765 3.746 ( -5.420 1.434 0.865) 5.673 3.779 ( -6.230 1.444 0.736) 6.437 4.707 ( 2.015 5.916 1.890) 6.529 4.774 ( 2.484 2.416 0.024) 3.466 5.130 ( 3.047 -0.331 2.016) 3.668 5.316 ( -0.119 0.304 -1.457) 1.493 5.665 ( -1.186 23.784 0.634) 23.822 5.909 ( -1.814 23.287 -7.156) 24.430 6.234 ( 1.516 5.379 6.737) 8.754 6.334 ( -0.509 7.306 9.995) 12.391 7.298 ( 10.537 10.967 0.465) 15.215 7.723 ( 6.961 -21.666 -8.758) 24.384 8.203 ( -6.773 -22.456 4.611) 23.904 8.508 ( -5.778 -41.598 -3.347) 42.130 8.698 ( 0.816 -5.491 0.896) 5.623 8.910 ( -7.210 8.935 -6.156) 13.027 10.661 ( 4.950 15.909 3.677) 17.062 10.981 ( 1.255 8.669 -5.048) 10.110 ======================= Grid point 138 (49/105) ======================= q-point: ( 0.38 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 5.619 11.566 -0.721) 12.878 0.857 ( -2.696 7.307 -1.140) 7.871 1.058 ( -0.048 8.914 0.806) 8.950 1.086 ( 2.306 9.301 1.353) 9.678 1.535 ( 4.759 16.034 2.750) 16.950 1.705 ( -2.502 11.983 0.601) 12.256 1.937 ( 2.453 8.367 -2.723) 9.134 2.022 ( -1.950 10.072 -1.163) 10.325 2.314 ( 6.755 19.335 0.078) 20.481 2.347 ( 5.613 10.565 -1.059) 12.010 2.489 ( 3.274 4.364 1.347) 5.620 2.630 ( -1.625 0.963 -1.863) 2.653 2.856 ( 0.562 -8.863 -0.751) 8.912 2.900 ( 1.139 -9.127 0.079) 9.198 3.010 ( -4.234 2.732 -1.761) 5.337 3.112 ( -7.867 1.337 1.230) 8.074 3.173 ( -6.076 -1.388 -4.261) 7.550 3.214 ( -8.603 -0.745 -1.053) 8.699 3.684 ( -1.385 -0.207 1.086) 1.772 3.699 ( -2.229 0.032 1.184) 2.524 4.751 ( 2.260 5.235 2.034) 6.053 4.807 ( 0.478 2.776 0.626) 2.885 5.204 ( 3.942 -1.989 1.494) 4.661 5.312 ( -0.632 -3.171 -0.034) 3.234 5.667 ( 1.748 25.419 -1.325) 25.513 5.842 ( -4.581 22.190 -5.739) 23.373 6.271 ( 1.890 6.201 7.348) 9.799 6.326 ( -0.651 7.049 9.462) 11.817 7.519 ( 10.638 8.003 -0.775) 13.335 7.815 ( 0.411 -10.380 -8.654) 13.521 8.098 ( -1.677 -31.959 5.377) 32.451 8.344 ( -9.286 -41.446 -2.813) 42.567 8.722 ( 1.464 -4.851 0.678) 5.113 8.809 ( -3.265 1.767 -1.744) 4.102 10.776 ( 5.903 16.656 1.818) 17.764 10.964 ( -2.559 12.745 -2.946) 13.329 ======================= Grid point 139 (50/105) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -0.692 9.611 0.351) 9.642 0.829 ( 0.693 9.611 0.351) 9.642 1.085 ( -2.111 9.922 -0.229) 10.147 1.085 ( 2.111 9.922 -0.229) 10.147 1.623 ( -4.359 13.244 3.547) 14.387 1.623 ( 4.359 13.244 3.547) 14.387 1.990 ( -2.086 9.939 -3.230) 10.657 1.990 ( 2.086 9.939 -3.230) 10.657 2.405 ( -1.141 15.335 -0.902) 15.404 2.405 ( 1.141 15.335 -0.902) 15.404 2.569 ( -3.927 -0.414 -0.157) 3.952 2.569 ( 3.927 -0.414 -0.157) 3.952 2.910 ( -4.691 -0.822 -0.242) 4.769 2.910 ( 4.691 -0.822 -0.242) 4.769 2.977 ( -5.873 -5.721 0.486) 8.213 2.977 ( 5.873 -5.721 0.486) 8.213 3.104 ( -1.534 -0.976 -3.171) 3.656 3.104 ( 1.534 -0.976 -3.171) 3.656 3.674 ( -0.333 0.037 1.162) 1.209 3.674 ( 0.333 0.037 1.162) 1.209 4.793 ( -1.639 4.633 1.430) 5.118 4.793 ( 1.639 4.633 1.430) 5.118 5.277 ( -2.878 -4.094 1.217) 5.150 5.277 ( 2.878 -4.094 1.217) 5.150 5.739 ( -4.939 23.777 -3.833) 24.585 5.739 ( 4.939 23.777 -3.833) 24.585 6.305 ( -1.391 6.763 8.263) 10.768 6.305 ( 1.391 6.763 8.263) 10.768 7.717 ( -8.408 3.686 -4.499) 10.223 7.717 ( 8.408 3.686 -4.499) 10.223 8.169 ( -7.188 -41.765 0.948) 42.389 8.169 ( 7.188 -41.765 0.948) 42.389 8.757 ( -2.066 -2.776 -0.023) 3.461 8.757 ( 2.066 -2.776 -0.023) 3.461 10.887 ( -4.803 15.682 -0.325) 16.404 10.887 ( 4.803 15.682 -0.325) 16.404 ======================= Grid point 144 (51/105) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 0.000 15.106 4.229) 15.687 1.063 ( 0.000 13.505 1.737) 13.616 1.236 ( 0.000 11.478 -2.066) 11.662 1.260 ( 0.000 1.513 -5.988) 6.176 1.524 ( 0.000 10.269 2.887) 10.667 1.723 ( 0.000 15.122 -1.863) 15.236 2.157 ( 0.000 4.767 0.228) 4.773 2.296 ( 0.000 9.423 -1.556) 9.551 2.441 ( 0.000 -3.821 1.134) 3.986 2.449 ( 0.000 15.727 0.903) 15.752 2.579 ( 0.000 -3.583 -1.680) 3.957 2.676 ( 0.000 -7.260 -3.391) 8.013 2.768 ( 0.000 -1.590 0.827) 1.792 2.875 ( 0.000 -13.695 -1.655) 13.794 3.242 ( 0.000 -5.918 -0.073) 5.919 3.271 ( 0.000 8.731 0.971) 8.785 3.315 ( 0.000 -3.970 -2.622) 4.758 3.382 ( 0.000 16.174 -1.442) 16.238 4.078 ( 0.000 0.728 0.486) 0.875 4.137 ( 0.000 5.990 -0.267) 5.996 4.833 ( 0.000 6.466 0.471) 6.483 4.857 ( 0.000 9.918 -0.027) 9.918 5.067 ( 0.000 -0.572 3.475) 3.521 5.325 ( 0.000 -0.850 -1.656) 1.862 5.915 ( 0.000 8.475 5.045) 9.863 6.309 ( 0.000 5.564 3.611) 6.633 6.316 ( 0.000 9.145 -5.759) 10.807 6.484 ( 0.000 3.435 1.601) 3.789 7.077 ( 0.000 -22.263 -0.181) 22.264 7.323 ( 0.000 6.933 -4.496) 8.263 7.817 ( 0.000 -30.764 2.201) 30.843 7.919 ( 0.000 -24.833 0.397) 24.836 8.722 ( 0.000 13.211 4.520) 13.963 9.506 ( 0.000 15.450 -16.866) 22.873 10.744 ( 0.000 3.380 4.943) 5.988 10.918 ( 0.000 2.318 -0.758) 2.439 ======================= Grid point 145 (52/105) ======================= q-point: ( 0.12 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 2.769 15.678 2.849) 16.174 1.087 ( 2.060 13.221 2.115) 13.546 1.195 ( -2.864 6.893 -4.852) 8.903 1.257 ( -0.460 7.566 -2.004) 7.840 1.586 ( 5.350 11.091 2.671) 12.600 1.779 ( 5.187 12.838 -2.246) 14.027 2.101 ( -4.648 3.027 0.866) 5.614 2.283 ( -2.789 3.242 -3.688) 5.648 2.382 ( -2.181 1.151 0.980) 2.654 2.449 ( -1.094 10.338 2.573) 10.709 2.616 ( 3.190 1.098 -1.277) 3.607 2.680 ( 0.291 -4.634 -2.505) 5.276 2.723 ( -3.097 -1.249 0.753) 3.423 2.841 ( -3.305 -9.367 -2.364) 10.210 3.235 ( -0.935 7.038 0.614) 7.126 3.311 ( 1.708 1.330 -1.720) 2.765 3.344 ( 2.594 -3.380 -0.789) 4.333 3.368 ( -0.405 10.551 -0.689) 10.581 3.991 ( -7.838 3.047 0.560) 8.428 4.050 ( -8.135 6.853 0.041) 10.637 4.819 ( -0.937 4.697 0.386) 4.805 4.839 ( -1.266 8.183 0.102) 8.281 5.072 ( 0.508 -1.240 3.232) 3.499 5.312 ( -1.341 -1.735 -1.381) 2.591 5.935 ( 1.776 9.073 4.628) 10.339 6.292 ( -1.461 8.518 -0.026) 8.642 6.327 ( 1.035 6.778 -1.234) 6.967 6.479 ( -0.219 5.201 1.976) 5.568 7.110 ( 2.893 -23.881 0.606) 24.064 7.362 ( 3.618 3.868 -4.558) 6.987 7.786 ( -2.965 -29.724 2.657) 29.989 7.926 ( 0.189 -24.435 -0.543) 24.442 8.721 ( -0.015 13.068 4.200) 13.727 9.405 ( -8.929 17.126 -13.550) 23.593 10.772 ( 3.048 4.394 4.033) 6.698 10.980 ( 4.868 0.739 -1.889) 5.273 ======================= Grid point 146 (53/105) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 5.238 16.205 0.340) 17.034 1.099 ( -1.707 12.397 -0.885) 12.545 1.186 ( 3.213 7.839 -0.577) 8.492 1.247 ( -0.484 9.556 0.428) 9.578 1.712 ( 6.412 12.326 1.936) 14.028 1.899 ( 4.216 9.940 -3.360) 11.308 2.009 ( -2.222 1.090 2.010) 3.189 2.170 ( -6.589 -1.020 -1.280) 6.789 2.388 ( 2.495 -1.267 -0.482) 2.840 2.449 ( 0.731 6.134 0.348) 6.187 2.661 ( 1.366 5.962 -0.046) 6.116 2.673 ( -0.721 -6.550 -0.330) 6.598 2.725 ( 3.242 4.643 -0.588) 5.693 2.767 ( -2.741 -0.322 -1.469) 3.126 3.198 ( -2.790 9.878 -0.792) 10.295 3.271 ( -4.128 8.818 -3.055) 10.204 3.366 ( -1.478 2.315 0.657) 2.824 3.393 ( -0.383 1.141 0.224) 1.224 3.812 ( -8.130 4.741 0.573) 9.429 3.850 ( -9.627 6.392 0.718) 11.578 4.811 ( 0.279 1.941 0.352) 1.992 4.824 ( 0.002 4.699 0.496) 4.725 5.088 ( 1.060 -3.616 2.527) 4.537 5.271 ( -2.599 -4.128 -0.652) 4.922 5.976 ( 2.144 10.785 3.456) 11.526 6.249 ( -2.763 10.438 -0.287) 10.802 6.363 ( 2.417 6.893 0.536) 7.324 6.480 ( 0.166 6.729 2.071) 7.042 7.182 ( 4.069 -26.607 1.632) 26.966 7.451 ( 4.466 -6.563 -4.988) 9.375 7.702 ( -4.865 -24.550 3.740) 25.305 7.907 ( -2.333 -21.839 -1.740) 22.033 8.729 ( 1.004 12.837 3.286) 13.289 9.195 ( -10.624 18.565 -8.043) 22.852 10.865 ( 5.726 5.052 2.555) 8.053 11.070 ( 3.370 0.414 -2.681) 4.326 ======================= Grid point 147 (54/105) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 4.101 15.708 -0.598) 16.246 1.074 ( -0.154 13.928 -0.357) 13.934 1.243 ( 0.742 9.891 0.744) 9.947 1.267 ( 3.319 8.785 0.938) 9.438 1.787 ( -0.275 8.219 0.775) 8.260 1.892 ( -2.642 7.523 4.615) 9.213 2.017 ( 1.592 0.467 -4.045) 4.372 2.141 ( 3.447 5.759 -1.276) 6.832 2.448 ( 0.182 -2.481 -1.059) 2.703 2.459 ( 2.557 -1.118 -1.107) 3.002 2.671 ( 1.555 -8.267 -0.225) 8.415 2.721 ( 2.182 -5.117 0.293) 5.570 2.744 ( 3.615 12.459 0.099) 12.974 2.821 ( 4.204 15.032 -0.791) 15.629 3.118 ( -4.892 8.801 -1.798) 10.228 3.174 ( -5.163 8.270 -2.419) 10.045 3.265 ( -7.152 7.701 0.808) 10.541 3.287 ( -8.630 8.326 0.052) 11.992 3.712 ( -1.746 2.998 0.800) 3.560 3.728 ( -2.559 3.069 1.017) 4.124 4.828 ( 1.151 1.226 0.623) 1.793 4.836 ( 0.921 1.693 0.899) 2.127 5.115 ( 1.558 -6.888 1.587) 7.238 5.212 ( -3.070 -7.025 0.160) 7.668 6.025 ( 2.841 12.447 1.856) 12.902 6.180 ( -3.986 11.911 -0.204) 12.562 6.415 ( 2.487 7.583 1.304) 8.087 6.478 ( -0.477 7.408 1.936) 7.672 7.274 ( 4.918 -29.423 1.913) 29.892 7.485 ( -2.949 -31.520 -2.315) 31.743 7.649 ( 1.744 -5.423 1.486) 5.887 7.834 ( -4.603 -16.560 -2.181) 17.326 8.769 ( 3.054 13.227 1.835) 13.698 8.999 ( -8.399 17.288 -3.602) 19.555 10.985 ( 5.540 4.789 1.146) 7.412 11.107 ( 0.139 1.972 -1.847) 2.705 ======================= Grid point 148 (55/105) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -0.610 15.108 0.464) 15.127 1.080 ( 0.610 15.108 0.464) 15.127 1.283 ( -1.888 9.854 -0.218) 10.035 1.283 ( 1.888 9.854 -0.218) 10.035 1.803 ( -3.457 4.674 3.466) 6.769 1.803 ( 3.457 4.674 3.466) 6.769 2.123 ( -5.340 5.585 -3.285) 8.396 2.123 ( 5.340 5.585 -3.285) 8.396 2.471 ( -1.673 -1.937 -0.682) 2.648 2.471 ( 1.673 -1.937 -0.682) 2.648 2.729 ( -2.411 -9.880 -0.624) 10.189 2.729 ( 2.411 -9.880 -0.624) 10.189 2.841 ( -3.786 18.226 0.142) 18.616 2.841 ( 3.786 18.226 0.142) 18.616 3.072 ( -2.966 6.714 -1.674) 7.529 3.072 ( 2.966 6.714 -1.674) 7.529 3.174 ( -0.372 10.473 0.079) 10.479 3.174 ( 0.372 10.473 0.079) 10.479 3.704 ( -0.387 2.861 0.939) 3.036 3.704 ( 0.387 2.861 0.939) 3.036 4.845 ( -0.280 1.066 0.956) 1.459 4.845 ( 0.280 1.066 0.956) 1.459 5.154 ( -2.423 -8.528 0.804) 8.902 5.154 ( 2.423 -8.528 0.804) 8.902 6.096 ( -4.009 12.794 0.437) 13.415 6.096 ( 4.009 12.794 0.437) 13.415 6.457 ( -1.563 7.785 1.698) 8.120 6.457 ( 1.563 7.785 1.698) 8.120 7.382 ( -5.668 -32.579 1.303) 33.094 7.382 ( 5.668 -32.579 1.303) 33.094 7.732 ( -5.066 -9.361 -1.830) 10.800 7.732 ( 5.066 -9.361 -1.830) 10.800 8.857 ( -5.592 14.873 -0.363) 15.894 8.857 ( 5.592 14.873 -0.363) 15.894 11.076 ( -3.142 3.697 -0.351) 4.865 11.076 ( 3.142 3.697 -0.351) 4.865 ======================= Grid point 153 (56/105) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 15.810 1.443) 15.876 1.202 ( 0.000 2.516 -0.419) 2.550 1.429 ( 0.000 14.606 -2.258) 14.779 1.457 ( 0.000 10.783 -2.945) 11.178 1.660 ( 0.000 4.461 4.054) 6.028 1.904 ( 0.000 3.933 0.184) 3.937 2.174 ( 0.000 -3.756 0.138) 3.759 2.221 ( 0.000 -11.005 -0.608) 11.022 2.359 ( 0.000 -13.721 -2.410) 13.931 2.417 ( 0.000 -3.276 -4.090) 5.241 2.581 ( 0.000 0.999 3.373) 3.518 2.674 ( 0.000 -4.039 -0.268) 4.048 2.749 ( 0.000 2.654 -0.323) 2.674 2.812 ( 0.000 9.611 -1.458) 9.721 3.170 ( 0.000 -1.486 -0.243) 1.506 3.214 ( 0.000 -5.278 -2.401) 5.798 3.539 ( 0.000 16.387 2.446) 16.569 3.723 ( 0.000 16.680 -1.485) 16.746 4.105 ( 0.000 2.055 2.416) 3.172 4.234 ( 0.000 3.605 -0.900) 3.716 4.938 ( 0.000 4.095 0.972) 4.209 5.015 ( 0.000 5.737 -0.912) 5.809 5.056 ( 0.000 -0.469 3.377) 3.409 5.285 ( 0.000 -3.399 -0.885) 3.512 6.090 ( 0.000 9.783 4.956) 10.967 6.378 ( 0.000 0.753 -2.115) 2.245 6.428 ( 0.000 6.561 2.099) 6.888 6.546 ( 0.000 1.837 -0.259) 1.855 6.727 ( 0.000 -12.237 1.753) 12.362 7.141 ( 0.000 -17.650 -7.723) 19.266 7.397 ( 0.000 -16.823 2.448) 17.000 7.435 ( 0.000 -24.714 0.607) 24.721 9.198 ( 0.000 30.768 5.401) 31.239 9.804 ( 0.000 15.292 -9.416) 17.958 10.734 ( 0.000 -4.464 3.236) 5.513 10.882 ( 0.000 -5.771 -0.807) 5.828 ======================= Grid point 154 (57/105) ======================= q-point: ( 0.12 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 2.543 14.220 0.262) 14.448 1.236 ( 2.948 4.197 -0.536) 5.156 1.394 ( -1.914 12.897 -2.102) 13.206 1.465 ( 0.046 12.814 -0.788) 12.839 1.738 ( 6.773 5.099 3.013) 8.998 1.931 ( 2.756 2.518 0.750) 3.808 2.092 ( -5.525 -3.420 -0.842) 6.552 2.222 ( -0.864 -7.077 0.834) 7.178 2.248 ( -5.601 -8.962 -3.046) 10.998 2.484 ( -0.626 -8.227 -4.115) 9.220 2.582 ( 2.201 1.549 3.324) 4.276 2.689 ( -0.601 -6.078 -1.288) 6.242 2.750 ( 1.558 5.628 0.503) 5.862 2.840 ( 2.910 10.344 -1.673) 10.875 3.224 ( 4.787 -2.165 0.146) 5.256 3.261 ( 4.104 -4.584 -1.462) 6.324 3.536 ( -0.347 16.486 1.925) 16.602 3.682 ( -3.662 16.531 -0.992) 16.961 4.064 ( -4.175 4.509 1.827) 6.411 4.175 ( -5.812 5.387 -0.697) 7.955 4.892 ( -3.792 2.651 0.832) 4.701 4.956 ( -4.385 2.727 -0.264) 5.171 5.052 ( -1.138 -0.122 2.609) 2.849 5.253 ( -3.150 -4.395 -0.647) 5.446 6.110 ( 1.837 9.376 4.784) 10.685 6.395 ( 1.612 1.591 -1.104) 2.520 6.425 ( -0.200 6.382 1.474) 6.553 6.552 ( 0.527 1.807 -0.333) 1.912 6.744 ( 1.627 -12.411 1.620) 12.621 7.115 ( -2.518 -19.057 -6.578) 20.317 7.391 ( -0.012 -17.245 1.696) 17.329 7.457 ( 1.280 -23.694 0.344) 23.731 9.194 ( -0.310 30.744 5.015) 31.152 9.739 ( -5.997 17.187 -8.026) 19.894 10.769 ( 3.362 -4.595 2.744) 6.320 10.921 ( 3.406 -6.750 -1.203) 7.655 ======================= Grid point 155 (58/105) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 4.513 11.874 -1.434) 12.783 1.296 ( 2.209 6.097 -2.171) 6.839 1.381 ( 1.125 13.410 1.293) 13.519 1.460 ( -0.572 12.307 0.989) 12.360 1.895 ( 7.139 7.003 1.663) 10.138 1.966 ( -2.514 -4.302 2.789) 5.709 2.034 ( 1.941 3.371 -3.715) 5.379 2.131 ( -3.325 -3.300 -0.770) 4.748 2.253 ( 4.053 -6.081 1.334) 7.429 2.436 ( -2.331 -5.158 -4.617) 7.305 2.590 ( -2.417 -3.752 2.448) 5.090 2.665 ( -0.731 -2.272 -1.055) 2.609 2.822 ( 5.172 7.822 0.272) 9.382 2.928 ( 5.351 9.327 -1.632) 10.876 3.323 ( 3.529 -0.157 0.412) 3.557 3.347 ( 3.092 -1.481 -0.294) 3.441 3.524 ( -0.671 16.198 0.859) 16.235 3.596 ( -4.198 16.192 -0.160) 16.728 3.940 ( -7.406 8.339 0.867) 11.186 4.005 ( -10.119 8.632 -0.128) 13.301 4.821 ( -2.472 -0.691 0.620) 2.640 4.875 ( -2.902 -0.884 -0.300) 3.049 5.010 ( -2.804 -3.384 2.224) 4.925 5.162 ( -5.511 -6.965 -0.183) 8.883 6.157 ( 2.560 8.627 4.374) 10.006 6.398 ( -1.552 5.810 2.912) 6.681 6.458 ( 3.257 3.214 -2.193) 5.074 6.566 ( 0.753 1.955 -0.662) 2.198 6.787 ( 2.398 -12.969 1.353) 13.258 7.044 ( -4.184 -20.260 -3.965) 21.064 7.399 ( 0.626 -17.374 0.362) 17.389 7.469 ( -0.221 -23.113 -0.080) 23.114 9.192 ( 0.351 30.393 3.873) 30.641 9.586 ( -8.343 21.034 -5.268) 23.233 10.861 ( 5.289 -5.354 1.755) 7.727 10.996 ( 3.382 -8.011 -1.529) 8.829 ======================= Grid point 156 (59/105) ======================= q-point: ( 0.38 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 1.973 10.761 -1.425) 11.032 1.337 ( 4.879 10.704 -1.464) 11.854 1.425 ( 1.266 10.003 1.817) 10.245 1.447 ( 0.384 10.375 1.557) 10.498 1.864 ( -3.901 1.325 0.759) 4.189 1.944 ( -6.959 -1.287 0.437) 7.091 2.066 ( 7.094 3.249 0.218) 7.806 2.215 ( 5.054 0.807 -3.130) 5.999 2.378 ( 6.022 -1.486 0.190) 6.205 2.420 ( 2.249 -2.191 -1.377) 3.428 2.534 ( -1.769 -4.594 1.397) 5.117 2.646 ( -1.510 -2.503 -0.824) 3.038 2.950 ( 7.341 9.707 0.408) 12.177 3.046 ( 6.082 8.431 -1.779) 10.547 3.310 ( -5.407 7.279 0.052) 9.067 3.328 ( -5.185 4.991 -0.283) 7.202 3.510 ( -1.018 16.582 0.269) 16.616 3.532 ( -2.433 16.324 0.528) 16.513 3.808 ( -4.231 7.228 0.475) 8.389 3.830 ( -5.257 7.557 0.802) 9.241 4.803 ( 0.619 -3.150 0.511) 3.250 4.847 ( -0.127 -2.685 -0.241) 2.698 4.950 ( -2.620 -8.782 1.563) 9.297 5.043 ( -5.806 -9.991 0.179) 11.557 6.213 ( 3.024 7.902 3.852) 9.296 6.349 ( -3.065 6.438 3.033) 7.749 6.525 ( 2.904 3.368 -2.353) 5.032 6.577 ( 0.200 2.552 -1.304) 2.873 6.837 ( 2.541 -14.263 1.046) 14.525 6.959 ( -3.865 -19.092 -1.291) 19.522 7.412 ( 0.657 -18.646 -0.473) 18.663 7.452 ( -1.184 -21.904 -0.282) 21.938 9.217 ( 2.328 29.261 2.119) 29.430 9.421 ( -7.493 24.574 -2.525) 25.815 10.966 ( 4.605 -6.565 0.709) 8.050 11.044 ( 1.106 -8.289 -1.142) 8.440 ======================= Grid point 157 (60/105) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -1.856 13.102 0.358) 13.237 1.370 ( 1.856 13.102 0.358) 13.237 1.453 ( -1.908 7.550 -0.088) 7.788 1.453 ( 1.908 7.550 -0.088) 7.788 1.837 ( -2.277 0.148 1.414) 2.684 1.837 ( 2.277 0.148 1.414) 2.684 2.197 ( -5.237 0.779 -2.528) 5.867 2.197 ( 5.237 0.779 -2.528) 5.867 2.457 ( -2.379 0.946 0.274) 2.575 2.457 ( 2.379 0.946 0.274) 2.575 2.582 ( -5.126 -4.476 -0.002) 6.805 2.582 ( 5.126 -4.476 -0.002) 6.805 3.118 ( -7.171 11.131 0.128) 13.242 3.118 ( 7.171 11.131 0.128) 13.242 3.197 ( -4.379 6.825 -1.560) 8.258 3.197 ( 4.379 6.825 -1.560) 8.258 3.496 ( -0.403 19.216 0.796) 19.237 3.496 ( 0.403 19.216 0.796) 19.237 3.781 ( -0.619 5.028 0.815) 5.131 3.781 ( 0.619 5.028 0.815) 5.131 4.834 ( -1.790 -2.560 0.370) 3.146 4.834 ( 1.790 -2.560 0.370) 3.146 4.946 ( -2.967 -12.410 0.532) 12.771 4.946 ( 2.967 -12.410 0.532) 12.771 6.280 ( -3.519 7.120 3.333) 8.613 6.280 ( 3.519 7.120 3.333) 8.613 6.568 ( -1.238 3.198 -2.060) 4.000 6.568 ( 1.238 3.198 -2.060) 4.000 6.891 ( -2.850 -16.545 0.386) 16.793 6.891 ( 2.850 -16.545 0.386) 16.793 7.429 ( -1.000 -20.307 -0.515) 20.338 7.429 ( 1.000 -20.307 -0.515) 20.338 9.292 ( -5.055 27.285 -0.050) 27.750 9.292 ( 5.055 27.285 -0.050) 27.750 11.035 ( -1.999 -7.690 -0.296) 7.951 11.035 ( 1.999 -7.690 -0.296) 7.951 ======================= Grid point 162 (61/105) ======================= q-point: ( 0.00 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 0.000 6.296 0.220) 6.300 1.418 ( 0.000 12.233 -1.531) 12.329 1.602 ( 0.000 1.990 -3.887) 4.367 1.647 ( 0.000 4.412 -0.775) 4.480 1.800 ( 0.000 12.529 2.258) 12.731 1.883 ( 0.000 -4.104 6.620) 7.789 2.002 ( 0.000 -10.760 -0.700) 10.783 2.097 ( 0.000 -2.605 -2.276) 3.459 2.147 ( 0.000 -5.847 -2.190) 6.244 2.301 ( 0.000 -7.571 -2.454) 7.959 2.550 ( 0.000 -2.290 0.669) 2.386 2.605 ( 0.000 -3.880 -0.474) 3.909 2.868 ( 0.000 7.248 0.759) 7.287 2.967 ( 0.000 6.114 -1.809) 6.376 3.119 ( 0.000 -4.350 -0.285) 4.359 3.152 ( 0.000 -1.317 -0.437) 1.388 3.862 ( 0.000 15.901 1.699) 15.991 3.992 ( 0.000 10.559 -0.635) 10.578 4.145 ( 0.000 1.406 2.585) 2.943 4.254 ( 0.000 -2.226 -0.652) 2.320 5.002 ( 0.000 3.192 0.887) 3.313 5.050 ( 0.000 -0.140 2.446) 2.450 5.071 ( 0.000 0.342 -0.849) 0.915 5.195 ( 0.000 -5.609 -0.128) 5.610 6.300 ( 0.000 11.500 4.023) 12.183 6.419 ( 0.000 4.739 0.166) 4.742 6.551 ( 0.000 -1.156 0.697) 1.350 6.552 ( 0.000 5.381 -0.093) 5.382 6.613 ( 0.000 0.639 0.325) 0.717 6.868 ( 0.000 -10.046 -4.870) 11.164 6.981 ( 0.000 -21.004 1.296) 21.044 7.046 ( 0.000 -18.493 -0.008) 18.493 9.778 ( 0.000 27.170 3.111) 27.347 10.104 ( 0.000 15.259 -4.945) 16.040 10.575 ( 0.000 -11.601 2.920) 11.963 10.706 ( 0.000 -11.795 -0.629) 11.812 ======================= Grid point 163 (62/105) ======================= q-point: ( 0.12 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 1.718 5.166 -0.903) 5.519 1.416 ( -0.320 7.582 -3.186) 8.230 1.574 ( 0.297 6.180 0.238) 6.192 1.733 ( -2.850 10.130 1.578) 10.641 1.773 ( 7.448 -0.503 0.631) 7.491 1.949 ( 4.149 1.770 2.658) 5.235 1.986 ( -0.232 -3.954 0.318) 3.974 2.113 ( -2.878 -4.738 -1.905) 5.861 2.148 ( 3.936 -0.154 -0.479) 3.968 2.308 ( 0.126 -9.457 -2.875) 9.885 2.558 ( 0.132 -3.009 0.483) 3.050 2.578 ( -1.545 -5.016 -0.819) 5.312 2.901 ( 3.165 7.965 0.726) 8.601 2.998 ( 2.916 6.076 -1.851) 6.989 3.172 ( 4.799 -4.407 0.044) 6.516 3.190 ( 3.705 -1.883 0.020) 4.156 3.860 ( -0.244 15.874 1.501) 15.946 3.957 ( -2.952 11.455 0.111) 11.830 4.144 ( -0.689 2.561 1.591) 3.093 4.230 ( -2.506 -0.687 -0.525) 2.651 4.934 ( -6.148 2.434 0.698) 6.650 4.964 ( -6.602 0.145 1.178) 6.708 5.051 ( -3.160 -1.411 0.396) 3.484 5.144 ( -4.864 -6.503 -0.009) 8.121 6.311 ( 0.999 11.126 3.791) 11.797 6.437 ( 1.618 4.088 -0.064) 4.397 6.543 ( -0.680 4.028 0.081) 4.086 6.560 ( 0.690 0.612 0.790) 1.214 6.628 ( 1.299 -0.183 0.222) 1.331 6.838 ( -2.422 -9.629 -3.749) 10.613 6.993 ( 0.751 -20.607 0.312) 20.623 7.049 ( 0.167 -19.069 -0.059) 19.069 9.780 ( 0.150 27.753 2.900) 27.904 10.075 ( -2.733 17.152 -4.238) 17.878 10.600 ( 2.416 -12.465 2.478) 12.936 10.726 ( 1.755 -12.916 -0.773) 13.058 ======================= Grid point 164 (63/105) ======================= q-point: ( 0.25 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 3.442 3.550 -1.833) 5.274 1.418 ( 1.043 3.402 -4.230) 5.528 1.600 ( 1.557 8.050 3.280) 8.831 1.677 ( -2.237 7.045 3.653) 8.245 1.921 ( 4.197 2.682 -0.743) 5.036 1.979 ( 0.171 -2.680 -1.530) 3.091 2.036 ( -4.222 -2.044 -1.213) 4.846 2.069 ( 7.213 4.108 0.784) 8.338 2.255 ( 6.081 1.653 2.020) 6.618 2.320 ( 2.653 -4.858 -3.385) 6.488 2.513 ( -2.499 -3.849 1.985) 5.000 2.595 ( 1.297 -4.472 -1.732) 4.968 2.995 ( 6.033 8.810 0.285) 10.682 3.079 ( 4.888 6.260 -1.619) 8.105 3.286 ( 5.667 -3.350 0.489) 6.601 3.294 ( 5.823 -3.344 0.625) 6.744 3.851 ( -0.705 15.854 1.049) 15.904 3.887 ( -3.646 13.198 0.874) 13.720 4.097 ( -4.186 5.733 0.257) 7.103 4.144 ( -6.074 4.036 -0.130) 7.294 4.792 ( -6.676 -1.267 0.438) 6.809 4.820 ( -6.718 -1.908 1.046) 7.061 4.951 ( -6.172 -4.141 0.268) 7.437 5.009 ( -7.988 -8.490 0.154) 11.658 6.336 ( 1.378 10.156 3.360) 10.786 6.470 ( 0.777 3.258 0.168) 3.354 6.531 ( 0.206 3.561 -0.496) 3.602 6.582 ( 1.433 1.212 0.877) 2.072 6.660 ( 1.704 -1.549 0.030) 2.303 6.785 ( -2.593 -7.631 -2.647) 8.483 7.001 ( 0.087 -20.821 -0.146) 20.821 7.047 ( -0.444 -19.904 -0.231) 19.910 9.786 ( 0.523 28.952 2.272) 29.045 10.002 ( -4.176 21.352 -2.745) 21.929 10.665 ( 3.726 -14.459 1.533) 15.010 10.766 ( 1.903 -15.202 -0.890) 15.346 ======================= Grid point 165 (64/105) ======================= q-point: ( 0.38 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 4.806 3.141 -0.805) 5.798 1.472 ( 4.430 3.240 -2.732) 6.131 1.624 ( -3.329 6.760 2.709) 8.007 1.625 ( 0.515 7.344 2.777) 7.868 1.905 ( -3.028 2.618 -0.763) 4.075 1.914 ( -5.377 0.750 -0.340) 5.440 2.048 ( 3.692 -4.930 -1.228) 6.281 2.177 ( 1.048 -3.909 -5.530) 6.852 2.395 ( 8.641 0.901 3.037) 9.203 2.435 ( 6.239 4.303 0.288) 7.585 2.492 ( 0.770 0.060 2.120) 2.256 2.608 ( -0.360 -1.784 -1.105) 2.129 3.139 ( 7.925 9.179 -0.030) 12.127 3.191 ( 5.913 6.610 -0.977) 8.922 3.370 ( 1.382 -0.418 0.670) 1.592 3.373 ( 0.679 -0.225 0.468) 0.855 3.825 ( -1.427 13.644 1.012) 13.756 3.842 ( -0.031 15.105 0.585) 15.117 3.978 ( -6.868 8.582 -0.162) 10.993 4.005 ( -6.414 8.630 0.328) 10.757 4.695 ( -2.446 -7.095 0.521) 7.523 4.722 ( -2.513 -5.887 0.640) 6.432 4.822 ( -5.988 -6.713 -0.123) 8.996 4.845 ( -7.235 -9.641 0.296) 12.057 6.366 ( 1.614 8.667 2.981) 9.306 6.449 ( -2.134 4.843 1.798) 5.589 6.565 ( 2.372 1.486 -2.014) 3.449 6.610 ( 0.945 2.468 -0.191) 2.650 6.691 ( 1.272 -2.933 -0.136) 3.200 6.739 ( -1.798 -5.803 -1.559) 6.272 7.001 ( 0.062 -21.139 0.011) 21.139 7.031 ( -1.043 -20.433 -0.274) 20.462 9.804 ( 1.413 29.546 1.308) 29.608 9.916 ( -3.989 25.600 -1.222) 25.937 10.739 ( 3.193 -16.461 0.593) 16.778 10.794 ( 0.620 -17.026 -0.680) 17.051 ======================= Grid point 166 (65/105) ======================= q-point: (-0.50 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -4.121 4.611 0.901) 6.250 1.533 ( 4.121 4.611 0.901) 6.250 1.586 ( -4.221 4.449 0.052) 6.133 1.586 ( 4.222 4.449 0.052) 6.133 1.857 ( -0.783 3.323 -0.242) 3.423 1.857 ( 0.783 3.323 -0.242) 3.423 2.131 ( -4.096 -6.769 -3.274) 8.563 2.131 ( 4.096 -6.769 -3.274) 8.563 2.507 ( -0.660 3.443 0.922) 3.625 2.507 ( 0.660 3.443 0.922) 3.625 2.555 ( -5.443 0.612 1.127) 5.592 2.555 ( 5.443 0.612 1.127) 5.592 3.290 ( -3.210 6.527 0.060) 7.274 3.290 ( 3.210 6.527 0.060) 7.274 3.326 ( -2.226 5.336 -0.104) 5.783 3.326 ( 2.226 5.336 -0.104) 5.783 3.840 ( -2.109 14.283 0.691) 14.454 3.840 ( 2.109 14.283 0.691) 14.454 3.906 ( -2.395 7.948 0.320) 8.307 3.906 ( 2.395 7.948 0.320) 8.307 4.695 ( -1.670 -10.427 0.446) 10.570 4.695 ( 1.670 -10.427 0.446) 10.570 4.751 ( -1.166 -7.197 0.056) 7.291 4.751 ( 1.166 -7.197 0.056) 7.291 6.404 ( -2.098 6.733 2.549) 7.499 6.404 ( 2.098 6.733 2.549) 7.499 6.606 ( -1.372 2.031 -1.812) 3.048 6.606 ( 1.372 2.031 -1.812) 3.048 6.713 ( -0.958 -4.370 -0.436) 4.495 6.713 ( 0.958 -4.370 -0.436) 4.495 7.010 ( -0.859 -20.928 -0.042) 20.946 7.010 ( 0.859 -20.928 -0.042) 20.946 9.847 ( -2.772 28.516 0.129) 28.650 9.847 ( 2.772 28.516 0.129) 28.650 10.786 ( -1.387 -17.492 -0.162) 17.548 10.786 ( 1.387 -17.492 -0.162) 17.548 ======================= Grid point 171 (66/105) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 0.000 -8.657 -2.520) 9.016 1.439 ( 0.000 8.657 -2.520) 9.016 1.661 ( 0.000 -3.995 1.635) 4.317 1.661 ( 0.000 3.995 1.635) 4.317 1.847 ( 0.000 -2.633 0.742) 2.735 1.847 ( 0.000 2.633 0.742) 2.735 2.019 ( 0.000 -7.601 -1.738) 7.797 2.019 ( 0.000 7.601 -1.738) 7.797 2.159 ( 0.000 -5.840 0.178) 5.843 2.159 ( 0.000 5.840 0.178) 5.843 2.539 ( 0.000 -1.775 -0.580) 1.868 2.539 ( 0.000 1.775 -0.580) 1.868 2.991 ( 0.000 -4.707 -0.673) 4.755 2.991 ( 0.000 4.707 -0.673) 4.755 3.102 ( 0.000 -3.347 0.126) 3.350 3.102 ( 0.000 3.347 0.126) 3.350 4.126 ( 0.000 -5.678 0.883) 5.746 4.126 ( 0.000 5.678 0.883) 5.746 4.132 ( 0.000 -1.327 0.698) 1.500 4.132 ( 0.000 1.327 0.698) 1.500 5.057 ( 0.000 -0.956 0.594) 1.125 5.057 ( 0.000 0.956 0.594) 1.125 5.084 ( 0.000 -5.273 0.401) 5.288 5.084 ( 0.000 5.273 0.401) 5.288 6.483 ( 0.000 -5.274 2.485) 5.830 6.483 ( 0.000 5.274 2.485) 5.830 6.586 ( 0.000 -8.143 1.264) 8.240 6.586 ( 0.000 8.143 1.264) 8.240 6.726 ( 0.000 -6.565 -1.527) 6.740 6.726 ( 0.000 6.565 -1.527) 6.740 6.733 ( 0.000 -7.754 -1.418) 7.882 6.733 ( 0.000 7.754 -1.418) 7.882 10.219 ( 0.000 -15.726 -0.325) 15.730 10.219 ( 0.000 15.726 -0.325) 15.730 10.455 ( 0.000 -11.220 0.779) 11.247 10.455 ( 0.000 11.220 0.779) 11.247 ======================= Grid point 173 (67/105) ======================= q-point: ( 0.12 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -1.397 -5.614 -3.348) 6.684 1.413 ( -1.397 5.614 -3.348) 6.684 1.685 ( 1.120 -5.194 4.387) 6.890 1.685 ( 1.120 5.194 4.387) 6.890 1.882 ( 4.066 -3.330 -2.342) 5.753 1.882 ( 4.066 3.330 -2.342) 5.753 2.093 ( 4.672 -6.525 -0.170) 8.027 2.093 ( 4.672 6.525 -0.170) 8.027 2.141 ( -0.126 -6.907 0.159) 6.910 2.141 ( -0.126 6.907 0.159) 6.910 2.518 ( -1.583 -0.189 -0.632) 1.715 2.518 ( -1.583 0.189 -0.632) 1.715 3.031 ( 3.688 -4.502 -1.141) 5.931 3.031 ( 3.688 4.502 -1.141) 5.931 3.139 ( 3.552 -2.631 0.732) 4.480 3.139 ( 3.552 2.631 0.732) 4.480 4.118 ( -0.816 -3.257 0.871) 3.469 4.118 ( -0.816 3.257 0.871) 3.469 4.127 ( -0.591 -3.677 0.634) 3.778 4.127 ( -0.591 3.677 0.634) 3.778 4.996 ( -5.743 -3.253 0.567) 6.624 4.996 ( -5.743 3.253 0.567) 6.624 5.017 ( -6.218 -5.812 0.298) 8.517 5.017 ( -6.218 5.812 0.298) 8.517 6.492 ( 0.837 -5.000 2.253) 5.548 6.492 ( 0.837 5.000 2.253) 5.548 6.589 ( 0.287 -6.135 1.085) 6.237 6.589 ( 0.287 6.135 1.085) 6.237 6.719 ( -0.586 -1.458 -1.828) 2.410 6.719 ( -0.586 1.458 -1.828) 2.410 6.735 ( 0.079 -8.414 -0.857) 8.458 6.735 ( 0.079 8.414 -0.857) 8.458 10.235 ( 1.545 -16.261 -0.326) 16.337 10.235 ( 1.545 16.261 -0.326) 16.337 10.450 ( -0.519 -12.324 0.719) 12.356 10.450 ( -0.519 12.324 0.719) 12.356 ======================= Grid point 175 (68/105) ======================= q-point: ( 0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 1.711 -2.694 -3.336) 4.616 1.414 ( 1.711 2.694 -3.336) 4.616 1.700 ( 0.562 -3.057 4.891) 5.795 1.700 ( 0.562 3.057 4.891) 5.795 1.957 ( 0.745 -1.674 -1.560) 2.407 1.957 ( 0.745 1.674 -1.560) 2.407 2.082 ( -0.913 -6.595 -3.524) 7.533 2.082 ( -0.913 6.595 -3.524) 7.533 2.267 ( 8.261 -4.673 3.169) 10.006 2.267 ( 8.261 4.673 3.169) 10.006 2.506 ( 1.168 -3.723 -0.842) 3.992 2.506 ( 1.168 3.723 -0.842) 3.992 3.134 ( 6.246 -3.592 -1.737) 7.411 3.134 ( 6.246 3.592 -1.737) 7.411 3.236 ( 5.477 -1.447 1.649) 5.900 3.236 ( 5.477 1.447 1.649) 5.900 4.088 ( -2.296 -4.027 0.843) 4.712 4.088 ( -2.296 4.027 0.843) 4.712 4.104 ( -1.769 -6.082 0.487) 6.352 4.104 ( -1.769 6.082 0.487) 6.352 4.842 ( -8.720 -5.386 0.209) 10.252 4.842 ( -8.720 5.386 0.209) 10.252 4.855 ( -8.846 -5.073 0.335) 10.203 4.855 ( -8.846 5.073 0.335) 10.203 6.514 ( 1.289 -4.746 1.620) 5.178 6.514 ( 1.289 4.746 1.620) 5.178 6.598 ( 0.534 -3.442 0.573) 3.530 6.598 ( 0.534 3.442 0.573) 3.530 6.703 ( -0.899 -3.255 -1.429) 3.667 6.703 ( -0.899 3.255 -1.429) 3.667 6.734 ( -0.199 -9.565 -0.451) 9.577 6.734 ( -0.199 9.565 -0.451) 9.577 10.277 ( 2.356 -17.471 -0.303) 17.632 10.277 ( 2.356 17.471 -0.303) 17.632 10.434 ( -1.058 -14.786 0.550) 14.834 10.434 ( -1.058 14.786 0.550) 14.834 ======================= Grid point 177 (69/105) ======================= q-point: ( 0.38 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 4.854 -1.476 -1.645) 5.333 1.483 ( 4.854 1.476 -1.645) 5.333 1.691 ( -2.408 -0.884 3.684) 4.489 1.691 ( -2.408 0.884 3.684) 4.489 1.934 ( -0.315 -4.198 -1.360) 4.424 1.934 ( -0.315 4.198 -1.360) 4.424 2.055 ( -2.891 -7.797 -3.882) 9.177 2.055 ( -2.891 7.797 -3.882) 9.177 2.438 ( 7.975 -2.404 2.886) 8.815 2.438 ( 7.975 2.404 2.886) 8.815 2.556 ( 2.467 -3.890 -0.331) 4.618 2.556 ( 2.467 3.890 -0.331) 4.618 3.271 ( 6.653 -1.824 -1.238) 7.009 3.271 ( 6.653 1.824 -1.238) 7.009 3.340 ( 4.122 -0.714 1.608) 4.482 3.340 ( 4.122 0.714 1.608) 4.482 4.030 ( -2.918 -5.294 0.697) 6.085 4.030 ( -2.918 5.294 0.697) 6.085 4.053 ( -3.084 -4.000 0.297) 5.060 4.053 ( -3.084 4.000 0.297) 5.060 4.678 ( -6.317 -4.074 -0.176) 7.519 4.678 ( -6.317 4.074 -0.176) 7.519 4.692 ( -6.510 -2.170 0.502) 6.880 4.692 ( -6.510 2.170 0.502) 6.880 6.544 ( 1.565 -6.225 0.809) 6.470 6.544 ( 1.565 6.225 0.809) 6.470 6.600 ( -0.557 -9.596 -0.140) 9.614 6.600 ( -0.557 9.596 -0.140) 9.614 6.692 ( 0.126 -7.010 -0.405) 7.023 6.692 ( 0.126 7.010 -0.405) 7.023 6.725 ( -0.708 -8.380 -0.267) 8.414 6.725 ( -0.708 8.380 -0.267) 8.414 10.326 ( 2.381 -18.474 -0.195) 18.627 10.326 ( 2.381 18.474 -0.195) 18.627 10.407 ( -1.558 -17.153 0.300) 17.226 10.407 ( -1.558 17.153 0.300) 17.226 ======================= Grid point 179 (70/105) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -5.697 -1.905 0.983) 6.087 1.597 ( -4.284 0.316 0.983) 4.406 1.597 ( 4.284 -0.316 0.983) 4.406 1.597 ( 5.697 1.905 0.983) 6.087 1.978 ( -3.629 -7.989 -2.398) 9.096 1.978 ( 3.262 -7.949 -2.398) 8.921 1.978 ( -3.262 7.949 -2.398) 8.921 1.978 ( 3.629 7.989 -2.398) 9.096 2.557 ( -3.001 -1.173 1.162) 3.425 2.557 ( -3.000 1.173 1.162) 3.425 2.557 ( 3.000 -1.173 1.162) 3.425 2.557 ( 3.001 1.173 1.162) 3.425 3.369 ( -1.652 -1.038 0.346) 1.981 3.369 ( -0.786 -0.742 0.346) 1.135 3.369 ( 0.786 0.742 0.346) 1.135 3.369 ( 1.652 1.038 0.346) 1.981 4.003 ( -0.783 -2.173 0.335) 2.334 4.003 ( 0.653 -2.162 0.335) 2.283 4.003 ( -0.653 2.162 0.335) 2.283 4.003 ( 0.783 2.173 0.335) 2.334 4.616 ( -0.136 -3.866 0.169) 3.872 4.616 ( 0.082 -3.866 0.169) 3.871 4.616 ( -0.082 3.866 0.169) 3.871 4.616 ( 0.136 3.866 0.169) 3.872 6.576 ( -1.548 -9.308 0.052) 9.436 6.576 ( 1.541 -9.308 0.052) 9.435 6.576 ( -1.541 9.308 0.052) 9.435 6.576 ( 1.548 9.308 0.052) 9.436 6.706 ( -0.996 -7.246 -0.117) 7.315 6.706 ( 0.996 -7.246 -0.117) 7.315 6.706 ( -0.996 7.246 -0.117) 7.315 6.706 ( 0.996 7.246 -0.117) 7.315 10.371 ( -1.542 -24.679 0.024) 24.728 10.371 ( 1.470 -24.678 0.024) 24.722 10.371 ( -1.470 24.678 0.024) 24.722 10.371 ( 1.542 24.679 0.024) 24.728 ======================= Grid point 234 (71/105) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 0.000 9.400) 9.400 0.466 ( 0.000 0.000 8.809) 8.809 0.608 ( 0.000 0.000 -5.305) 5.305 0.610 ( 0.000 0.000 -6.575) 6.575 0.850 ( 0.000 0.000 19.923) 19.923 1.223 ( 0.000 0.000 -16.117) 16.117 1.313 ( 0.000 0.000 1.070) 1.070 1.336 ( 0.000 0.000 -1.077) 1.077 1.943 ( 0.000 0.000 6.793) 6.793 2.097 ( 0.000 0.000 -8.037) 8.037 2.220 ( 0.000 0.000 9.262) 9.262 2.404 ( 0.000 0.000 -8.113) 8.113 2.637 ( 0.000 0.000 2.919) 2.919 2.723 ( 0.000 0.000 -5.079) 5.079 3.312 ( 0.000 0.000 4.773) 4.773 3.402 ( 0.000 0.000 -3.905) 3.905 3.491 ( 0.000 0.000 3.935) 3.935 3.568 ( 0.000 0.000 -3.506) 3.506 3.957 ( 0.000 0.000 2.015) 2.015 3.977 ( 0.000 0.000 -0.116) 0.116 4.521 ( 0.000 0.000 1.607) 1.607 4.552 ( 0.000 0.000 -1.418) 1.418 4.687 ( 0.000 0.000 3.287) 3.287 4.753 ( 0.000 0.000 -3.038) 3.038 5.148 ( 0.000 0.000 3.756) 3.756 5.226 ( 0.000 0.000 -3.698) 3.698 6.287 ( 0.000 0.000 8.234) 8.234 6.413 ( 0.000 0.000 -3.611) 3.611 6.715 ( 0.000 0.000 1.033) 1.033 6.771 ( 0.000 0.000 -4.530) 4.530 8.840 ( 0.000 0.000 0.272) 0.272 8.847 ( 0.000 0.000 -0.365) 0.365 9.855 ( 0.000 0.000 0.103) 0.103 9.857 ( 0.000 0.000 -0.116) 0.116 10.089 ( 0.000 0.000 1.215) 1.215 10.111 ( 0.000 0.000 -0.991) 0.991 ======================= Grid point 235 (72/105) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 3.381 0.000 11.678) 12.157 0.556 ( 7.082 0.000 5.569) 9.009 0.652 ( 3.688 0.000 -3.818) 5.308 0.723 ( 8.533 0.000 -7.010) 11.044 0.929 ( 9.659 0.000 13.218) 16.371 1.207 ( -0.182 0.000 -13.306) 13.308 1.330 ( 1.567 0.000 1.007) 1.863 1.350 ( 1.344 0.000 -0.948) 1.645 2.024 ( 7.807 0.000 6.674) 10.271 2.062 ( -7.368 0.000 8.250) 11.061 2.173 ( 7.274 0.000 -7.721) 10.608 2.237 ( -8.737 0.000 -7.985) 11.836 2.922 ( 15.287 0.000 1.812) 15.394 3.018 ( 17.333 0.000 -8.080) 19.124 3.311 ( -0.047 0.000 4.433) 4.433 3.376 ( -9.710 0.000 2.373) 9.996 3.395 ( -0.657 0.000 -3.634) 3.693 3.429 ( -12.151 0.000 -2.682) 12.444 3.929 ( -2.759 0.000 1.799) 3.293 3.949 ( -2.663 0.000 -0.155) 2.667 4.565 ( 4.972 0.000 1.573) 5.214 4.596 ( 4.703 0.000 -1.426) 4.914 4.647 ( -3.804 0.000 3.218) 4.982 4.712 ( -3.958 0.000 -2.976) 4.951 5.207 ( 4.982 0.000 2.834) 5.731 5.274 ( 4.132 0.000 -3.463) 5.391 6.302 ( 1.378 0.000 9.528) 9.627 6.422 ( 1.529 0.000 1.705) 2.290 6.864 ( 11.016 0.000 1.125) 11.073 7.019 ( 20.617 0.000 -13.274) 24.521 8.844 ( 0.297 0.000 0.554) 0.628 8.856 ( 0.739 0.000 -0.505) 0.895 9.850 ( -0.391 0.000 0.097) 0.403 9.853 ( -0.408 0.000 -0.105) 0.421 9.880 ( -10.691 0.000 15.776) 19.058 10.184 ( -0.753 0.000 -15.652) 15.670 ======================= Grid point 236 (73/105) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 2.387 0.000 10.960) 11.217 0.689 ( 5.290 0.000 2.019) 5.662 0.728 ( 3.269 0.000 -1.681) 3.676 0.808 ( -0.347 0.000 -10.644) 10.649 1.174 ( 9.953 0.000 5.170) 11.216 1.271 ( 5.803 0.000 -4.470) 7.325 1.371 ( 2.249 0.000 0.686) 2.352 1.384 ( 1.830 0.000 -0.598) 1.925 1.977 ( -0.791 0.000 6.501) 6.549 2.129 ( -1.573 0.000 -7.554) 7.716 2.243 ( 12.966 0.000 5.862) 14.230 2.371 ( 11.271 0.000 -6.416) 12.969 3.076 ( -6.808 0.000 3.184) 7.516 3.137 ( -10.447 0.000 2.819) 10.821 3.156 ( -2.035 0.000 -2.693) 3.375 3.264 ( 0.082 0.000 -8.649) 8.649 3.309 ( -0.209 0.000 3.430) 3.436 3.375 ( -1.325 0.000 -2.899) 3.188 3.869 ( -2.471 0.000 1.086) 2.699 3.886 ( -2.911 0.000 -0.372) 2.934 4.543 ( -6.054 0.000 2.897) 6.711 4.601 ( -6.605 0.000 -2.675) 7.126 4.726 ( 10.036 0.000 0.671) 10.059 4.746 ( 9.502 0.000 -1.103) 9.565 5.312 ( 4.496 0.000 1.935) 4.895 5.362 ( 3.759 0.000 -2.671) 4.611 6.338 ( 2.128 0.000 10.710) 10.919 6.453 ( 1.032 0.000 3.573) 3.719 7.114 ( 11.560 0.000 5.580) 12.836 7.371 ( 11.366 0.000 -18.544) 21.750 8.853 ( 0.742 0.000 0.727) 1.039 8.871 ( 0.749 0.000 -0.778) 1.080 9.730 ( -3.335 0.000 18.597) 18.893 9.840 ( -0.547 0.000 0.079) 0.553 9.842 ( -0.578 0.000 -0.075) 0.583 10.102 ( -6.171 0.000 -18.615) 19.612 ======================= Grid point 237 (74/105) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 5.933 0.000 4.324) 7.341 0.765 ( 2.285 0.000 0.566) 2.354 0.776 ( 1.494 0.000 -0.549) 1.592 0.783 ( -0.868 0.000 -6.682) 6.738 1.253 ( -0.397 0.000 4.753) 4.770 1.332 ( -1.758 0.000 -2.943) 3.428 1.411 ( 1.534 0.000 0.279) 1.559 1.417 ( 1.209 0.000 -0.244) 1.233 2.044 ( 6.578 0.000 4.457) 7.945 2.156 ( 2.643 0.000 -6.060) 6.611 2.506 ( 11.589 0.000 3.861) 12.215 2.585 ( 8.428 0.000 -3.676) 9.194 2.898 ( -6.872 0.000 1.303) 6.994 2.908 ( -7.586 0.000 0.541) 7.605 3.153 ( -1.924 0.000 -0.115) 1.928 3.209 ( -4.672 0.000 -5.296) 7.062 3.303 ( -0.244 0.000 1.796) 1.812 3.342 ( -1.826 0.000 -1.869) 2.613 3.836 ( -0.855 0.000 0.248) 0.890 3.844 ( -1.247 0.000 -0.359) 1.297 4.426 ( -4.631 0.000 1.939) 5.020 4.465 ( -6.079 0.000 -1.765) 6.330 4.928 ( 8.767 0.000 0.327) 8.773 4.943 ( 8.563 0.000 -0.999) 8.621 5.372 ( 1.507 0.000 1.560) 2.169 5.407 ( 0.480 0.000 -1.601) 1.671 6.384 ( 2.294 0.000 10.839) 11.080 6.456 ( -0.707 0.000 6.617) 6.654 7.296 ( 6.529 0.000 0.950) 6.598 7.468 ( -0.619 0.000 -14.578) 14.591 8.875 ( 1.280 0.000 0.528) 1.385 8.888 ( 0.814 0.000 -0.461) 0.935 9.738 ( 3.378 0.000 11.414) 11.903 9.830 ( -0.376 0.000 0.050) 0.380 9.831 ( -0.417 0.000 -0.034) 0.419 9.967 ( -6.667 0.000 -11.114) 12.960 ======================= Grid point 238 (75/105) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -2.667 0.000 -0.415) 2.699 0.761 ( 2.667 0.000 -0.415) 2.699 0.789 ( -0.233 0.000 -0.007) 0.233 0.789 ( 0.233 0.000 -0.007) 0.233 1.259 ( -2.766 0.000 0.573) 2.825 1.259 ( 2.766 0.000 0.573) 2.825 1.429 ( -0.118 0.000 0.003) 0.118 1.429 ( 0.118 0.000 0.003) 0.118 2.161 ( -3.172 0.000 -0.917) 3.302 2.161 ( 3.172 0.000 -0.917) 3.302 2.658 ( -2.160 0.000 0.398) 2.196 2.658 ( 2.160 0.000 0.398) 2.196 2.833 ( -0.316 0.000 0.673) 0.743 2.833 ( 0.316 0.000 0.673) 0.743 3.134 ( -1.413 0.000 -2.364) 2.754 3.134 ( 1.413 0.000 -2.364) 2.754 3.309 ( -1.053 0.000 -0.308) 1.097 3.309 ( 1.053 0.000 -0.308) 1.097 3.830 ( -0.192 0.000 -0.184) 0.265 3.830 ( 0.192 0.000 -0.184) 0.265 4.385 ( -1.081 0.000 0.061) 1.083 4.385 ( 1.081 0.000 0.061) 1.083 5.035 ( -0.603 0.000 -0.299) 0.673 5.035 ( 0.603 0.000 -0.299) 0.673 5.393 ( -1.101 0.000 0.171) 1.114 5.393 ( 1.101 0.000 0.171) 1.114 6.428 ( -1.918 0.000 9.561) 9.751 6.428 ( 1.918 0.000 9.561) 9.751 7.404 ( -4.571 0.000 -7.611) 8.878 7.404 ( 4.571 0.000 -7.611) 8.878 8.894 ( -0.363 0.000 0.282) 0.460 8.894 ( 0.363 0.000 0.282) 0.460 9.827 ( -0.022 0.000 0.011) 0.024 9.827 ( 0.022 0.000 0.011) 0.024 9.838 ( -5.928 0.000 0.264) 5.934 9.838 ( 5.928 0.000 0.264) 5.934 ======================= Grid point 243 (76/105) ======================= q-point: ( 0.00 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 12.496 7.009) 14.327 0.677 ( 0.000 9.897 7.682) 12.529 0.726 ( 0.000 10.507 -3.661) 11.126 0.811 ( 0.000 16.458 -4.032) 16.944 0.888 ( 0.000 12.446 11.235) 16.767 1.140 ( 0.000 -0.857 -11.526) 11.558 1.577 ( 0.000 20.166 0.544) 20.173 1.599 ( 0.000 20.394 -1.814) 20.475 2.041 ( 0.000 4.984 7.143) 8.710 2.228 ( 0.000 6.545 -9.809) 11.792 2.514 ( 0.000 9.217 -1.425) 9.326 2.523 ( 0.000 13.432 -2.719) 13.704 2.730 ( 0.000 7.760 5.809) 9.694 2.910 ( 0.000 13.881 -12.746) 18.845 3.264 ( 0.000 -4.359 3.551) 5.622 3.332 ( 0.000 -6.088 -3.028) 6.799 3.508 ( 0.000 -1.629 2.684) 3.139 3.557 ( 0.000 -3.944 -1.982) 4.414 3.921 ( 0.000 1.649 0.530) 1.732 3.924 ( 0.000 0.316 0.269) 0.415 4.558 ( 0.000 4.075 1.647) 4.396 4.587 ( 0.000 3.749 -1.195) 3.935 5.087 ( 0.000 34.140 3.019) 34.274 5.156 ( 0.000 2.323 3.861) 4.506 5.177 ( 0.000 35.786 -6.395) 36.353 5.236 ( 0.000 0.954 -3.990) 4.102 6.299 ( 0.000 1.285 7.724) 7.830 6.418 ( 0.000 0.531 -3.348) 3.390 6.826 ( 0.000 6.208 -2.630) 6.742 6.846 ( 0.000 13.665 -5.985) 14.918 8.800 ( 0.000 -4.477 -0.005) 4.477 8.802 ( 0.000 -3.738 -0.154) 3.741 9.290 ( 0.000 -37.220 0.586) 37.224 9.304 ( 0.000 -36.241 -0.842) 36.250 10.459 ( 0.000 17.539 1.605) 17.612 10.474 ( 0.000 19.625 -0.181) 19.626 ======================= Grid point 244 (77/105) ======================= q-point: ( 0.12 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -1.735 6.237 10.813) 12.603 0.715 ( 4.281 10.507 1.640) 11.463 0.774 ( 3.835 7.437 -1.488) 8.499 0.846 ( 2.371 10.684 -4.160) 11.708 1.014 ( 10.387 13.262 6.358) 18.006 1.173 ( 4.188 3.317 -8.282) 9.855 1.597 ( 2.002 20.715 0.473) 20.817 1.616 ( 1.604 21.158 -1.407) 21.265 2.041 ( -0.760 3.233 7.454) 8.161 2.220 ( -3.082 2.825 -8.638) 9.597 2.328 ( -7.123 15.795 1.489) 17.391 2.381 ( -3.804 13.003 -3.364) 13.959 2.942 ( 10.645 0.110 3.632) 11.248 3.085 ( 8.857 1.325 -10.632) 13.901 3.241 ( -2.156 -5.358 2.295) 6.214 3.289 ( -4.625 -7.448 -2.154) 9.028 3.421 ( -7.444 2.000 2.895) 8.234 3.476 ( -6.785 1.190 -2.482) 7.322 3.873 ( -3.904 -1.739 1.137) 4.422 3.884 ( -3.490 -1.782 0.081) 3.919 4.595 ( 3.476 3.656 1.908) 5.393 4.627 ( 3.782 3.297 -1.275) 5.177 5.023 ( -4.116 29.431 1.702) 29.766 5.056 ( -4.483 20.350 -1.046) 20.864 5.276 ( 4.742 12.956 -0.616) 13.810 5.309 ( 5.010 7.326 -3.184) 9.429 6.315 ( 1.411 1.313 8.854) 9.061 6.426 ( 1.277 0.440 0.877) 1.610 6.931 ( 10.557 6.946 2.247) 12.836 7.108 ( 18.801 9.149 -15.454) 26.001 8.801 ( 0.070 -4.341 0.479) 4.368 8.812 ( 0.723 -4.132 -0.391) 4.213 9.189 ( -6.856 -36.420 6.356) 37.600 9.300 ( -2.363 -38.250 -4.993) 38.647 10.386 ( -2.642 21.727 6.963) 22.968 10.531 ( 1.500 18.661 -7.842) 20.298 ======================= Grid point 245 (78/105) ======================= q-point: ( 0.25 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 1.481 3.109 9.166) 9.792 0.756 ( -1.233 1.988 -8.350) 8.672 0.860 ( 4.301 8.976 2.290) 10.213 0.899 ( 2.654 10.241 -1.614) 10.702 1.220 ( 8.058 8.636 4.463) 12.627 1.311 ( 7.891 8.152 -4.517) 12.212 1.646 ( 2.049 21.165 0.258) 21.266 1.655 ( 1.600 21.814 -0.494) 21.878 2.008 ( -0.236 3.577 5.882) 6.889 2.142 ( -1.637 1.689 -6.441) 6.857 2.332 ( 6.411 7.793 4.708) 11.135 2.441 ( 6.424 6.271 -5.796) 10.686 3.067 ( -0.913 -4.628 2.337) 5.265 3.100 ( -3.901 -6.114 0.454) 7.266 3.124 ( -10.656 -2.641 0.153) 10.979 3.213 ( -1.229 -4.354 -7.856) 9.066 3.284 ( -4.632 0.138 3.302) 5.690 3.350 ( -5.083 -0.527 -2.920) 5.885 3.795 ( -3.192 -3.804 1.166) 5.100 3.808 ( -3.469 -3.816 0.011) 5.157 4.667 ( 2.219 3.615 2.391) 4.869 4.703 ( 1.748 4.516 -1.065) 4.958 4.981 ( 1.515 26.532 0.951) 26.592 5.012 ( 1.176 21.778 -1.958) 21.898 5.354 ( 2.660 6.115 0.927) 6.732 5.396 ( 3.081 6.609 -3.075) 7.914 6.352 ( 2.117 1.322 9.824) 10.136 6.454 ( 1.025 0.150 2.975) 3.150 7.175 ( 11.490 6.401 6.150) 14.519 7.429 ( 10.568 5.640 -18.045) 21.660 8.803 ( 0.372 -5.710 0.880) 5.790 8.824 ( 0.439 -4.370 -0.897) 4.483 9.063 ( -4.630 -37.494 9.176) 38.877 9.222 ( -4.738 -40.306 -6.699) 41.133 10.370 ( 0.933 24.893 6.922) 25.854 10.534 ( -0.882 22.077 -9.317) 23.979 ======================= Grid point 246 (79/105) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 5.665 2.175 3.194) 6.858 0.732 ( -0.100 -0.084 -4.685) 4.687 0.911 ( 0.394 9.374 1.030) 9.438 0.923 ( -0.420 9.726 -0.089) 9.736 1.332 ( 3.558 10.527 4.733) 12.078 1.417 ( 1.581 10.590 -3.456) 11.252 1.652 ( -0.794 18.373 0.300) 18.393 1.664 ( -0.528 19.580 -0.675) 19.599 2.084 ( 6.464 5.047 3.561) 8.941 2.175 ( 3.155 2.505 -5.001) 6.422 2.503 ( 8.632 0.059 3.357) 9.262 2.576 ( 5.621 -0.573 -3.591) 6.695 2.929 ( -6.803 2.382 1.125) 7.295 2.932 ( -5.939 1.642 0.657) 6.196 3.086 ( -1.353 -7.069 -0.035) 7.197 3.147 ( -4.567 -6.009 -5.588) 9.390 3.215 ( -2.441 -7.011 1.792) 7.637 3.254 ( -4.315 -6.226 -1.812) 7.789 3.748 ( -1.536 -4.337 0.629) 4.644 3.753 ( -1.880 -4.284 0.231) 4.684 4.664 ( -1.611 10.788 1.466) 11.006 4.679 ( -2.586 13.416 -0.064) 13.663 5.086 ( 6.906 17.331 0.179) 18.657 5.108 ( 6.776 17.717 -1.870) 19.060 5.376 ( -0.402 1.307 1.580) 2.089 5.419 ( -0.997 3.224 -2.487) 4.192 6.396 ( 2.163 1.191 9.711) 10.020 6.460 ( -0.509 0.351 5.675) 5.708 7.358 ( 6.570 6.404 1.776) 9.345 7.523 ( -0.413 5.467 -13.423) 14.500 8.824 ( 1.444 -6.001 0.369) 6.184 8.837 ( 0.974 -5.261 -0.599) 5.384 9.011 ( -0.553 -40.648 6.448) 41.160 9.124 ( -4.680 -41.580 -4.655) 42.100 10.410 ( 2.606 26.907 4.173) 27.353 10.506 ( -1.726 25.491 -5.233) 26.080 ======================= Grid point 247 (80/105) ======================= q-point: (-0.50 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -1.604 0.435 -0.015) 1.662 0.733 ( 1.604 0.435 -0.015) 1.662 0.904 ( -0.535 8.885 0.047) 8.901 0.904 ( 0.535 8.885 0.047) 8.901 1.392 ( -2.740 13.397 1.399) 13.745 1.392 ( 2.740 13.397 1.399) 13.745 1.650 ( -0.594 17.694 -0.848) 17.724 1.650 ( 0.594 17.694 -0.848) 17.724 2.190 ( -2.579 4.009 -0.867) 4.846 2.190 ( 2.579 4.009 -0.867) 4.846 2.622 ( -1.959 -3.217 0.150) 3.769 2.622 ( 1.959 -3.217 0.150) 3.769 2.868 ( -0.401 3.391 0.984) 3.554 2.868 ( 0.401 3.391 0.984) 3.554 3.074 ( -1.421 -5.565 -3.024) 6.491 3.074 ( 1.421 -5.565 -3.024) 6.491 3.196 ( -0.932 -9.572 -0.076) 9.617 3.196 ( 0.932 -9.572 -0.076) 9.617 3.733 ( -0.098 -4.460 0.393) 4.478 3.733 ( 0.098 -4.460 0.393) 4.478 4.644 ( -0.318 15.310 0.543) 15.323 4.644 ( 0.318 15.310 0.543) 15.323 5.189 ( -1.218 17.485 -0.638) 17.539 5.189 ( 1.218 17.485 -0.638) 17.539 5.375 ( -1.821 -1.661 -0.338) 2.488 5.375 ( 1.821 -1.661 -0.338) 2.488 6.436 ( -1.669 0.815 8.326) 8.531 6.436 ( 1.669 0.815 8.326) 8.531 7.465 ( -4.312 6.166 -6.365) 9.855 7.465 ( 4.312 6.166 -6.365) 9.855 8.847 ( -0.479 -4.750 0.465) 4.797 8.847 ( 0.479 -4.750 0.465) 4.797 9.040 ( -3.213 -43.094 0.202) 43.214 9.040 ( 3.213 -43.094 0.202) 43.214 10.464 ( -2.454 27.190 -0.075) 27.301 10.464 ( 2.454 27.190 -0.075) 27.301 ======================= Grid point 252 (81/105) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 5.772 12.286) 13.574 0.855 ( 0.000 13.883 4.694) 14.655 0.947 ( 0.000 12.253 -4.124) 12.929 1.029 ( 0.000 4.491 -10.808) 11.704 1.298 ( 0.000 16.258 -0.313) 16.261 1.300 ( 0.000 22.536 -0.428) 22.541 1.989 ( 0.000 18.336 0.327) 18.339 2.003 ( 0.000 18.894 -0.662) 18.906 2.169 ( 0.000 10.125 6.584) 12.077 2.326 ( 0.000 5.017 -8.232) 9.640 2.657 ( 0.000 2.518 0.576) 2.583 2.682 ( 0.000 3.741 -2.047) 4.264 2.815 ( 0.000 1.230 6.276) 6.395 2.982 ( 0.000 -4.713 -9.913) 10.976 3.187 ( 0.000 -1.197 0.638) 1.356 3.208 ( 0.000 -4.251 -1.457) 4.494 3.398 ( 0.000 -7.092 0.783) 7.135 3.408 ( 0.000 -8.971 -0.138) 8.972 4.015 ( 0.000 6.279 0.183) 6.281 4.020 ( 0.000 5.289 -0.562) 5.318 4.682 ( 0.000 8.326 1.021) 8.388 4.697 ( 0.000 7.206 -0.447) 7.220 5.159 ( 0.000 0.269 4.776) 4.784 5.255 ( 0.000 0.827 -4.404) 4.481 5.769 ( 0.000 20.903 1.870) 20.986 5.814 ( 0.000 30.630 -2.455) 30.728 6.337 ( 0.000 2.603 6.455) 6.960 6.437 ( 0.000 1.498 -2.731) 3.115 7.038 ( 0.000 14.902 1.505) 14.978 7.150 ( 0.000 11.130 -10.372) 15.214 8.494 ( 0.000 -32.431 2.304) 32.513 8.519 ( 0.000 -36.785 -0.423) 36.787 8.738 ( 0.000 -3.158 4.276) 5.316 8.887 ( 0.000 2.957 -11.312) 11.692 10.721 ( 0.000 9.602 3.550) 10.237 10.769 ( 0.000 10.631 -1.394) 10.722 ======================= Grid point 253 (82/105) ======================= q-point: ( 0.12 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -2.977 9.305 9.559) 13.668 0.912 ( -2.145 7.922 -4.575) 9.396 0.928 ( 3.894 11.092 2.161) 11.953 1.029 ( 1.168 8.051 -5.582) 9.867 1.355 ( 5.701 17.615 2.014) 18.624 1.401 ( 7.594 17.737 -2.778) 19.493 1.999 ( 0.688 15.106 1.044) 15.158 2.022 ( 1.794 18.059 -0.963) 18.174 2.162 ( -0.433 11.740 5.320) 12.896 2.286 ( -3.849 5.065 -6.114) 8.823 2.582 ( -5.202 8.955 0.633) 10.375 2.605 ( -3.678 8.850 -1.420) 9.688 2.864 ( 1.814 -8.022 3.241) 8.840 2.964 ( -2.562 -10.967 -5.700) 12.622 3.160 ( -3.290 -3.111 -0.505) 4.556 3.174 ( -1.136 -0.692 -2.353) 2.703 3.405 ( -0.394 -3.235 1.534) 3.602 3.430 ( 0.413 -4.926 -0.898) 5.024 3.917 ( -7.935 4.955 0.847) 9.393 3.933 ( -7.584 4.946 -0.631) 9.076 4.700 ( 1.729 6.778 1.222) 7.101 4.717 ( 1.979 5.667 -0.511) 6.024 5.163 ( 0.559 0.665 4.514) 4.597 5.256 ( 0.083 1.265 -4.240) 4.425 5.742 ( -1.911 23.943 2.755) 24.176 5.812 ( -0.577 27.818 -4.058) 28.118 6.351 ( 1.283 2.343 6.913) 7.411 6.442 ( 0.740 1.294 -0.775) 1.680 7.137 ( 9.012 13.011 3.863) 16.291 7.294 ( 11.430 4.836 -11.400) 16.852 8.433 ( -4.998 -33.048 4.482) 33.723 8.512 ( -2.085 -37.695 -3.120) 37.881 8.730 ( -0.450 -2.793 3.445) 4.458 8.849 ( -3.098 3.807 -8.919) 10.180 10.713 ( 0.509 11.998 5.368) 13.154 10.813 ( 2.920 10.209 -4.571) 11.560 ======================= Grid point 254 (83/105) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 1.426 11.276 5.844) 12.781 0.845 ( -2.651 7.611 -6.279) 10.217 1.032 ( 4.762 8.880 2.357) 10.348 1.070 ( 2.014 8.123 -1.186) 8.453 1.486 ( 6.551 15.865 3.557) 17.529 1.564 ( 7.623 15.231 -4.188) 17.539 1.983 ( -2.754 8.050 2.921) 8.996 2.042 ( -1.590 12.259 -2.387) 12.589 2.194 ( 4.545 17.228 1.574) 17.887 2.233 ( 1.333 10.524 -1.994) 10.794 2.514 ( -0.900 10.315 2.832) 10.735 2.578 ( 0.149 7.191 -3.338) 7.930 2.864 ( -1.146 -12.659 0.768) 12.734 2.897 ( -2.918 -12.684 -1.960) 13.162 3.088 ( -3.820 -0.431 0.663) 3.901 3.137 ( -2.954 -2.262 -4.368) 5.738 3.335 ( -6.834 3.289 1.860) 7.809 3.369 ( -6.896 1.491 -1.420) 7.196 3.770 ( -5.210 1.130 1.195) 5.464 3.785 ( -5.496 1.227 -0.245) 5.637 4.747 ( 2.573 4.431 1.743) 5.413 4.770 ( 2.802 3.191 -0.553) 4.283 5.188 ( 2.021 0.731 3.588) 4.182 5.264 ( 0.905 1.253 -3.540) 3.862 5.703 ( -1.933 24.902 3.186) 25.180 5.787 ( -1.846 25.571 -5.078) 26.135 6.386 ( 2.021 2.043 7.194) 7.746 6.462 ( 0.948 0.803 1.125) 1.676 7.349 ( 10.425 9.501 5.445) 15.119 7.518 ( 9.211 -1.019 -10.411) 13.938 8.306 ( -6.812 -32.920 5.404) 34.049 8.417 ( -6.815 -38.858 -5.346) 39.812 8.729 ( 0.343 -3.323 2.242) 4.023 8.795 ( -1.787 1.858 -4.524) 5.207 10.753 ( 3.180 14.371 5.204) 15.611 10.866 ( 2.145 12.023 -5.860) 13.546 ======================= Grid point 255 (84/105) ======================= q-point: ( 0.38 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 4.338 11.180 1.675) 12.109 0.823 ( 0.476 9.265 -2.108) 9.513 1.082 ( -0.121 8.702 1.312) 8.801 1.099 ( 0.723 8.851 -0.202) 8.883 1.611 ( 5.681 15.262 4.455) 16.883 1.692 ( 4.497 15.176 -2.688) 16.055 1.916 ( -2.834 6.673 1.473) 7.398 1.975 ( -3.528 8.489 -3.270) 9.757 2.316 ( 6.005 16.994 0.237) 18.025 2.327 ( 5.548 13.572 -0.823) 14.685 2.528 ( 1.769 3.807 2.427) 4.849 2.582 ( -0.151 2.536 -2.706) 3.712 2.855 ( 1.199 -9.376 0.656) 9.475 2.881 ( 1.603 -9.636 -1.607) 9.900 3.004 ( -4.145 1.676 1.343) 4.669 3.062 ( -3.777 -1.529 -4.170) 5.830 3.157 ( -9.474 2.823 1.442) 9.990 3.188 ( -9.391 0.754 -1.489) 9.538 3.707 ( -1.564 -0.288 0.885) 1.820 3.714 ( -1.974 -0.183 0.193) 1.992 4.794 ( 1.889 4.109 1.825) 4.877 4.814 ( 1.280 3.224 -0.159) 3.472 5.245 ( 3.296 -1.600 2.423) 4.393 5.293 ( 1.573 -2.152 -1.946) 3.300 5.668 ( -1.174 25.670 1.808) 25.761 5.735 ( -3.198 24.557 -4.539) 25.177 6.427 ( 1.890 1.834 6.557) 7.066 6.472 ( -0.080 0.959 3.083) 3.229 7.527 ( 6.755 8.962 2.557) 11.510 7.639 ( 2.402 2.882 -8.040) 8.873 8.194 ( -3.326 -38.072 4.283) 38.457 8.275 ( -6.218 -40.794 -3.767) 41.437 8.741 ( 0.765 -3.700 1.238) 3.975 8.772 ( -0.777 -1.426 -1.780) 2.409 10.826 ( 3.494 15.636 3.017) 16.303 10.894 ( 0.488 14.268 -3.633) 14.731 ======================= Grid point 256 (85/105) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -0.393 9.954 0.293) 9.966 0.837 ( 0.393 9.954 0.293) 9.966 1.085 ( -1.119 9.798 0.084) 9.862 1.085 ( 1.119 9.798 0.084) 9.862 1.707 ( -3.094 16.169 3.804) 16.896 1.707 ( 3.094 16.169 3.804) 16.896 1.912 ( -2.432 6.738 -3.619) 8.026 1.912 ( 2.432 6.738 -3.619) 8.026 2.388 ( -0.361 14.716 -0.544) 14.731 2.388 ( 0.361 14.716 -0.544) 14.731 2.567 ( -1.475 0.386 -0.092) 1.528 2.567 ( 1.475 0.386 -0.092) 1.528 2.912 ( -2.906 -7.218 0.297) 7.786 2.912 ( 2.906 -7.218 0.297) 7.786 2.980 ( -5.493 3.554 -0.196) 6.545 2.980 ( 5.493 3.554 -0.196) 6.545 3.047 ( -2.655 -2.953 -1.780) 4.352 3.047 ( 2.655 -2.953 -1.780) 4.352 3.693 ( -0.177 -0.087 0.536) 0.571 3.693 ( 0.177 -0.087 0.536) 0.571 4.820 ( -0.610 4.438 0.899) 4.569 4.820 ( 0.610 4.438 0.899) 4.569 5.300 ( -1.407 -4.827 0.753) 5.084 5.300 ( 1.407 -4.827 0.753) 5.084 5.674 ( -2.054 26.019 -1.916) 26.170 5.674 ( 2.054 26.019 -1.916) 26.170 6.459 ( -1.162 1.456 5.078) 5.409 6.459 ( 1.162 1.456 5.078) 5.409 7.626 ( -3.082 8.760 -3.213) 9.826 7.626 ( 3.082 8.760 -3.213) 9.826 8.186 ( -2.270 -42.815 0.524) 42.878 8.186 ( 2.270 -42.815 0.524) 42.878 8.757 ( -0.748 -3.037 -0.023) 3.128 8.757 ( 0.748 -3.037 -0.023) 3.128 10.881 ( -1.760 15.598 -0.183) 15.698 10.881 ( 1.760 15.598 -0.183) 15.698 ======================= Grid point 261 (86/105) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.000 10.309 7.296) 12.629 1.099 ( 0.000 5.594 -3.562) 6.632 1.124 ( 0.000 12.014 -1.624) 12.123 1.180 ( 0.000 11.651 -3.206) 12.084 1.594 ( 0.000 12.180 3.745) 12.742 1.667 ( 0.000 14.369 -3.400) 14.765 2.185 ( 0.000 4.741 2.607) 5.410 2.248 ( 0.000 5.089 -3.102) 5.960 2.470 ( 0.000 15.318 0.947) 15.348 2.471 ( 0.000 8.551 1.242) 8.640 2.554 ( 0.000 -8.700 0.025) 8.700 2.599 ( 0.000 -10.687 -3.715) 11.314 2.789 ( 0.000 -4.427 1.391) 4.640 2.829 ( 0.000 -8.804 -2.493) 9.150 3.244 ( 0.000 -4.810 0.436) 4.829 3.265 ( 0.000 -2.417 -1.744) 2.981 3.302 ( 0.000 9.397 1.864) 9.580 3.344 ( 0.000 13.978 -2.158) 14.143 4.099 ( 0.000 3.292 1.382) 3.570 4.125 ( 0.000 4.879 -0.982) 4.976 4.846 ( 0.000 7.407 0.664) 7.437 4.855 ( 0.000 8.629 -0.216) 8.632 5.158 ( 0.000 -0.372 5.225) 5.238 5.261 ( 0.000 -0.360 -4.524) 4.539 6.045 ( 0.000 9.855 7.270) 12.246 6.190 ( 0.000 10.271 -6.789) 12.312 6.400 ( 0.000 3.814 4.813) 6.141 6.477 ( 0.000 2.569 -2.311) 3.456 7.106 ( 0.000 -13.783 3.437) 14.205 7.209 ( 0.000 -3.644 -6.099) 7.105 7.870 ( 0.000 -26.995 2.735) 27.133 7.913 ( 0.000 -25.883 -1.253) 25.913 8.871 ( 0.000 17.987 10.438) 20.796 9.147 ( 0.000 20.369 -16.711) 26.347 10.835 ( 0.000 2.053 3.687) 4.220 10.891 ( 0.000 2.063 -1.962) 2.847 ======================= Grid point 262 (87/105) ======================= q-point: ( 0.12 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.023 12.017 5.570) 13.245 1.070 ( -2.372 7.881 -6.788) 10.669 1.143 ( 2.533 11.442 3.210) 12.151 1.207 ( 1.761 10.354 -2.959) 10.911 1.650 ( 4.932 12.041 3.447) 13.461 1.719 ( 4.678 13.123 -3.370) 14.334 2.142 ( -3.653 2.887 3.005) 5.542 2.210 ( -3.354 2.211 -3.522) 5.342 2.414 ( -2.559 3.441 2.366) 4.898 2.463 ( -1.886 8.885 -1.560) 9.216 2.604 ( 3.567 -1.284 0.462) 3.819 2.631 ( 2.721 -3.189 -2.021) 4.654 2.742 ( -3.347 -3.183 1.362) 4.816 2.784 ( -3.481 -6.193 -2.765) 7.623 3.248 ( -1.654 8.744 0.740) 8.929 3.272 ( -0.891 6.273 -1.689) 6.557 3.339 ( 3.504 -1.386 0.330) 3.783 3.352 ( 2.175 4.109 -0.814) 4.720 4.014 ( -7.720 4.802 1.514) 9.217 4.041 ( -7.772 5.901 -0.959) 9.806 4.830 ( -1.043 5.578 0.608) 5.708 4.839 ( -1.088 6.728 -0.183) 6.818 5.158 ( -0.050 -1.032 4.929) 5.036 5.255 ( -0.694 -1.141 -4.188) 4.396 6.058 ( 1.012 10.922 6.945) 12.982 6.195 ( 0.313 11.822 -6.274) 13.387 6.404 ( 0.504 3.198 4.869) 5.847 6.480 ( 0.315 2.545 -2.049) 3.283 7.150 ( 3.785 -16.960 3.606) 17.748 7.250 ( 3.741 -7.479 -5.885) 10.226 7.848 ( -2.176 -25.345 3.150) 25.633 7.902 ( -1.233 -24.399 -1.959) 24.509 8.857 ( -1.183 17.586 9.476) 20.012 9.103 ( -4.014 20.183 -14.546) 25.200 10.857 ( 2.397 2.899 4.044) 5.523 10.930 ( 3.264 1.820 -3.076) 4.841 ======================= Grid point 263 (88/105) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 2.853 14.249 2.704) 14.781 1.040 ( -0.207 11.704 -3.958) 12.357 1.210 ( 3.699 9.426 1.939) 10.310 1.241 ( 1.508 9.702 -0.988) 9.868 1.763 ( 5.468 11.666 2.960) 13.220 1.828 ( 5.168 10.762 -3.409) 12.416 2.066 ( -3.280 1.786 3.296) 4.981 2.129 ( -4.044 0.767 -2.699) 4.923 2.392 ( 0.757 -1.654 1.089) 2.120 2.429 ( -0.940 0.735 -2.055) 2.377 2.675 ( -0.114 -2.371 0.663) 2.465 2.677 ( 3.537 7.943 1.268) 8.787 2.706 ( 0.502 -2.257 -0.866) 2.469 2.728 ( -0.070 2.898 -2.148) 3.608 3.189 ( -3.852 11.876 0.167) 12.486 3.212 ( -4.081 11.101 -2.237) 12.037 3.381 ( -0.878 1.528 0.707) 1.898 3.392 ( -0.639 1.627 -0.340) 1.781 3.834 ( -8.337 5.223 1.278) 9.920 3.853 ( -8.915 5.718 -0.473) 10.602 4.822 ( 0.410 2.369 0.618) 2.483 4.830 ( 0.377 3.162 -0.042) 3.184 5.156 ( -0.082 -3.351 3.966) 5.193 5.233 ( -1.434 -3.555 -3.152) 4.963 6.075 ( 0.503 13.552 5.845) 14.767 6.189 ( -1.117 14.885 -4.943) 15.724 6.425 ( 1.573 1.940 4.263) 4.940 6.490 ( 0.583 2.089 -1.473) 2.622 7.239 ( 4.684 -22.929 4.081) 23.756 7.340 ( 4.613 -16.595 -5.606) 18.113 7.782 ( -4.204 -19.933 3.983) 20.758 7.856 ( -3.329 -19.975 -3.218) 20.504 8.832 ( -1.029 16.343 6.944) 17.787 9.004 ( -5.170 19.000 -9.747) 21.972 10.930 ( 4.367 3.783 3.575) 6.794 11.004 ( 3.613 2.200 -3.655) 5.591 ======================= Grid point 264 (89/105) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 3.810 15.001 0.575) 15.488 1.062 ( 1.986 14.172 -0.828) 14.335 1.262 ( 0.815 9.677 0.977) 9.760 1.275 ( 1.907 9.110 -0.197) 9.309 1.836 ( 1.658 6.497 3.769) 7.692 1.923 ( 3.911 5.080 -4.508) 7.837 1.996 ( -3.254 5.558 4.970) 8.135 2.088 ( -0.317 5.687 -3.808) 6.851 2.429 ( 1.007 -3.079 -0.570) 3.289 2.433 ( 2.259 -2.202 -1.013) 3.314 2.677 ( 1.404 -6.700 0.906) 6.905 2.704 ( 1.094 -5.596 -1.465) 5.887 2.765 ( 4.700 12.431 1.518) 13.377 2.797 ( 4.239 13.245 -1.500) 13.987 3.098 ( -4.733 10.348 0.118) 11.380 3.123 ( -4.608 9.838 -2.163) 11.077 3.279 ( -7.763 8.185 0.507) 11.293 3.286 ( -8.330 8.793 -0.208) 12.114 3.731 ( -1.860 2.873 0.883) 3.534 3.740 ( -2.327 2.962 0.084) 3.768 4.844 ( 1.462 0.683 0.772) 1.789 4.850 ( 1.304 0.949 0.253) 1.632 5.156 ( 0.106 -6.896 2.335) 7.282 5.199 ( -1.811 -6.971 -1.569) 7.371 6.082 ( 0.473 16.154 3.527) 16.542 6.150 ( -2.443 16.834 -2.733) 17.229 6.461 ( 1.739 1.512 2.710) 3.557 6.498 ( 0.068 1.678 -0.422) 1.731 7.334 ( 4.509 -28.531 3.899) 29.147 7.418 ( 2.428 -28.675 -4.088) 29.067 7.698 ( -3.145 -9.940 3.302) 10.937 7.772 ( -4.573 -13.404 -3.686) 14.634 8.824 ( 0.395 14.942 3.599) 15.375 8.910 ( -3.871 16.665 -4.683) 17.738 11.017 ( 3.773 4.017 1.973) 5.854 11.062 ( 1.806 3.013 -2.385) 4.246 ======================= Grid point 265 (90/105) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.366 15.004 0.339) 15.013 1.090 ( 0.366 15.004 0.339) 15.013 1.281 ( -1.000 9.871 -0.008) 9.922 1.281 ( 1.000 9.871 -0.008) 9.922 1.884 ( -3.637 0.745 3.671) 5.221 1.884 ( 3.637 0.745 3.671) 5.221 2.047 ( -4.049 9.320 -3.425) 10.723 2.047 ( 4.049 9.320 -3.425) 10.723 2.453 ( -0.631 -1.270 -0.735) 1.597 2.453 ( 0.631 -1.270 -0.735) 1.597 2.718 ( -1.163 -9.842 -0.343) 9.916 2.718 ( 1.163 -9.842 -0.343) 9.916 2.844 ( -1.615 18.351 0.141) 18.423 2.844 ( 1.615 18.351 0.141) 18.423 3.043 ( -1.454 4.182 -0.919) 4.522 3.043 ( 1.454 4.182 -0.919) 4.522 3.176 ( -0.071 13.411 0.033) 13.411 3.176 ( 0.071 13.411 0.033) 13.411 3.720 ( -0.214 2.760 0.483) 2.810 3.720 ( 0.214 2.760 0.483) 2.810 4.865 ( -0.216 0.547 0.680) 0.899 4.865 ( 0.216 0.547 0.680) 0.899 5.167 ( -1.098 -8.940 0.319) 9.013 5.167 ( 1.098 -8.940 0.319) 9.013 6.104 ( -1.785 17.354 0.288) 17.448 6.104 ( 1.785 17.354 0.288) 17.448 6.489 ( -0.924 1.556 1.045) 2.089 6.489 ( 0.924 1.556 1.045) 2.089 7.414 ( -2.806 -33.847 1.316) 33.988 7.414 ( 2.806 -33.847 1.316) 33.988 7.691 ( -2.586 -6.220 -1.592) 6.922 7.691 ( 2.586 -6.220 -1.592) 6.922 8.850 ( -2.096 14.875 -0.229) 15.024 8.850 ( 2.096 14.875 -0.229) 15.024 11.069 ( -1.163 3.707 -0.209) 3.891 11.069 ( 1.163 3.707 -0.209) 3.891 ======================= Grid point 270 (91/105) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.000 11.730 1.802) 11.868 1.194 ( 0.000 5.228 -0.572) 5.259 1.388 ( 0.000 13.723 -1.148) 13.771 1.399 ( 0.000 10.658 -2.169) 10.877 1.761 ( 0.000 5.837 5.513) 8.028 1.863 ( 0.000 6.552 -4.048) 7.702 2.204 ( 0.000 -2.727 1.940) 3.347 2.215 ( 0.000 -8.832 0.104) 8.833 2.309 ( 0.000 -15.201 -1.345) 15.260 2.340 ( 0.000 -7.348 -3.443) 8.115 2.635 ( 0.000 -0.354 1.966) 1.998 2.663 ( 0.000 -2.453 -0.893) 2.610 2.749 ( 0.000 5.301 0.575) 5.332 2.775 ( 0.000 8.234 -1.845) 8.438 3.168 ( 0.000 -2.163 0.080) 2.164 3.178 ( 0.000 -3.612 -1.058) 3.764 3.602 ( 0.000 16.713 3.628) 17.102 3.675 ( 0.000 16.930 -3.241) 17.238 4.160 ( 0.000 2.964 2.697) 4.007 4.206 ( 0.000 3.345 -1.823) 3.810 4.965 ( 0.000 4.533 1.530) 4.784 4.993 ( 0.000 5.118 -1.231) 5.264 5.143 ( 0.000 -1.216 4.887) 5.036 5.237 ( 0.000 -2.303 -3.876) 4.509 6.211 ( 0.000 8.043 6.142) 10.120 6.316 ( 0.000 4.513 -4.099) 6.097 6.482 ( 0.000 4.458 2.836) 5.283 6.528 ( 0.000 2.444 -1.595) 2.918 6.802 ( 0.000 -13.672 6.053) 14.952 6.963 ( 0.000 -15.145 -9.187) 17.714 7.434 ( 0.000 -20.537 1.110) 20.567 7.443 ( 0.000 -23.184 0.069) 23.185 9.354 ( 0.000 27.840 9.779) 29.508 9.578 ( 0.000 22.298 -11.929) 25.288 10.802 ( 0.000 -5.305 3.162) 6.176 10.855 ( 0.000 -5.636 -1.954) 5.965 ======================= Grid point 271 (92/105) ======================= q-point: ( 0.12 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 0.930 10.186 1.301) 10.311 1.210 ( 1.214 7.006 -1.964) 7.377 1.386 ( 0.923 12.797 1.344) 12.900 1.429 ( 1.718 12.701 -2.421) 13.044 1.818 ( 5.119 5.607 4.435) 8.792 1.901 ( 3.446 5.904 -3.393) 7.632 2.118 ( -4.987 -5.189 2.546) 7.634 2.172 ( -4.531 -5.545 -3.016) 7.770 2.271 ( -1.000 -9.324 3.527) 10.018 2.374 ( -0.874 -8.633 -6.057) 10.582 2.641 ( 0.964 -2.135 2.099) 3.146 2.667 ( -0.606 -5.093 -0.857) 5.200 2.765 ( 2.048 8.082 1.143) 8.415 2.799 ( 2.688 9.970 -2.122) 10.542 3.228 ( 5.188 -2.566 0.272) 5.794 3.238 ( 5.117 -3.491 -0.769) 6.242 3.587 ( -1.417 17.025 2.964) 17.339 3.646 ( -2.637 17.150 -2.582) 17.543 4.109 ( -5.021 4.843 2.383) 7.372 4.151 ( -5.444 5.070 -1.676) 7.626 4.916 ( -4.031 3.017 1.405) 5.227 4.942 ( -4.191 3.349 -1.050) 5.467 5.127 ( -1.750 -2.014 4.404) 5.150 5.211 ( -2.523 -3.332 -3.448) 5.418 6.230 ( 1.704 7.746 6.236) 10.089 6.338 ( 2.035 4.519 -4.205) 6.500 6.481 ( -0.203 4.525 3.121) 5.501 6.532 ( 0.297 2.529 -1.752) 3.091 6.812 ( 0.938 -14.234 5.389) 15.249 6.956 ( -0.631 -16.141 -8.315) 18.168 7.427 ( -0.305 -20.872 1.691) 20.942 7.453 ( 0.487 -22.425 -0.769) 22.444 9.338 ( -1.473 28.049 8.970) 29.485 9.541 ( -3.462 23.113 -10.651) 25.684 10.831 ( 2.747 -5.441 3.085) 6.832 10.886 ( 2.847 -6.136 -2.282) 7.139 ======================= Grid point 272 (93/105) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 3.525 9.580 0.230) 10.210 1.244 ( 2.386 7.989 -2.240) 8.633 1.423 ( 2.280 12.863 2.267) 13.259 1.459 ( 1.011 12.859 -1.049) 12.941 1.931 ( 3.767 5.682 1.671) 7.019 1.967 ( 0.862 3.115 -2.113) 3.861 2.045 ( -0.556 -3.099 3.756) 4.901 2.103 ( -0.954 -3.445 -1.888) 4.043 2.278 ( 2.776 -4.461 1.492) 5.462 2.338 ( -0.752 -5.303 -4.549) 7.028 2.623 ( -2.834 -3.940 1.275) 5.018 2.647 ( -1.169 -3.500 -0.939) 3.807 2.842 ( 5.322 9.075 1.705) 10.658 2.885 ( 5.334 9.244 -2.354) 10.929 3.332 ( 3.621 -0.073 0.457) 3.651 3.341 ( 3.597 -0.567 -0.384) 3.661 3.551 ( -1.874 17.107 1.624) 17.286 3.582 ( -3.154 16.960 -1.246) 17.295 3.966 ( -8.301 7.994 1.551) 11.629 3.994 ( -9.238 8.140 -1.046) 12.357 4.840 ( -2.688 -0.526 1.186) 2.984 4.863 ( -2.855 -0.337 -0.934) 3.023 5.071 ( -3.616 -5.025 3.515) 7.119 5.136 ( -4.720 -6.219 -2.493) 8.196 6.271 ( 2.142 7.601 6.300) 10.102 6.387 ( 2.307 5.685 -4.784) 7.780 6.472 ( -0.581 3.571 3.863) 5.293 6.537 ( 0.113 2.486 -2.338) 3.414 6.838 ( 1.551 -15.319 3.876) 15.878 6.939 ( -0.964 -17.897 -5.744) 18.821 7.421 ( -0.357 -20.174 1.636) 20.243 7.454 ( -0.490 -21.803 -1.353) 21.851 9.302 ( -1.786 28.382 6.745) 29.227 9.451 ( -4.995 24.895 -7.572) 26.496 10.905 ( 4.219 -6.082 2.474) 7.805 10.955 ( 3.556 -7.019 -2.353) 8.213 ======================= Grid point 273 (94/105) ======================= q-point: ( 0.38 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 4.311 10.206 -0.324) 11.084 1.315 ( 4.885 9.694 -0.790) 10.884 1.456 ( 0.159 10.826 1.122) 10.886 1.466 ( 0.035 11.032 0.244) 11.034 1.893 ( -3.490 0.707 1.876) 4.024 1.930 ( -4.179 -1.078 -1.597) 4.602 2.095 ( 3.670 0.910 2.370) 4.463 2.151 ( 2.565 -0.972 -3.051) 4.103 2.375 ( 5.263 0.232 0.304) 5.277 2.396 ( 6.175 0.412 -1.333) 6.330 2.568 ( -1.841 -3.766 2.132) 4.703 2.615 ( -1.653 -3.065 -2.215) 4.127 2.967 ( 6.932 9.425 1.361) 11.778 3.004 ( 6.290 8.970 -2.131) 11.161 3.315 ( -5.938 7.523 0.370) 9.592 3.322 ( -5.814 6.534 -0.313) 8.752 3.522 ( -1.036 16.948 0.746) 16.996 3.534 ( -1.721 16.610 -0.353) 16.703 3.825 ( -4.176 6.876 0.925) 8.098 3.837 ( -4.681 7.108 -0.146) 8.512 4.819 ( 0.521 -3.315 1.006) 3.503 4.838 ( 0.255 -3.040 -0.731) 3.137 4.991 ( -3.840 -9.332 2.293) 10.348 5.031 ( -5.154 -9.769 -1.426) 11.136 6.314 ( 2.110 8.257 5.582) 10.188 6.400 ( -1.325 9.432 -0.724) 9.552 6.479 ( 1.584 0.214 0.210) 1.612 6.533 ( -0.538 1.902 -3.004) 3.596 6.871 ( 1.592 -16.533 2.216) 16.756 6.920 ( -0.924 -18.574 -2.408) 18.752 7.415 ( -0.172 -19.502 0.749) 19.517 7.437 ( -1.061 -20.676 -1.157) 20.736 9.276 ( -0.436 28.289 3.595) 28.520 9.354 ( -4.158 26.527 -3.845) 27.125 10.986 ( 3.342 -6.986 1.276) 7.849 11.015 ( 2.043 -7.608 -1.539) 8.027 ======================= Grid point 274 (95/105) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -1.160 13.290 0.277) 13.344 1.378 ( 1.160 13.290 0.277) 13.344 1.451 ( -1.257 7.357 -0.058) 7.463 1.451 ( 1.257 7.357 -0.058) 7.463 1.863 ( -1.250 -1.380 0.858) 2.050 1.863 ( 1.250 -1.380 0.858) 2.050 2.155 ( -1.882 0.218 -1.214) 2.250 2.155 ( 1.882 0.218 -1.214) 2.250 2.459 ( -1.446 2.116 -0.086) 2.564 2.459 ( 1.446 2.116 -0.086) 2.564 2.578 ( -2.239 -3.454 -0.200) 4.121 2.578 ( 2.239 -3.454 -0.200) 4.121 3.122 ( -3.960 10.847 0.180) 11.549 3.122 ( 3.960 10.847 0.180) 11.549 3.170 ( -2.954 8.200 -0.886) 8.761 3.170 ( 2.954 8.200 -0.886) 8.761 3.510 ( -0.275 19.105 0.456) 19.112 3.510 ( 0.275 19.105 0.456) 19.112 3.796 ( -0.340 4.870 0.449) 4.903 3.796 ( 0.340 4.870 0.449) 4.903 4.843 ( -0.872 -2.905 0.418) 3.062 4.843 ( 0.872 -2.905 0.418) 3.062 4.953 ( -1.409 -12.653 0.103) 12.731 4.953 ( 1.409 -12.653 0.103) 12.731 6.358 ( -2.291 9.146 3.488) 10.053 6.358 ( 2.291 9.146 3.488) 10.053 6.513 ( -1.432 0.921 -2.696) 3.188 6.513 ( 1.432 0.921 -2.696) 3.188 6.899 ( -1.184 -17.851 0.301) 17.893 6.899 ( 1.184 -17.851 0.301) 17.893 7.418 ( -0.589 -19.636 -0.356) 19.648 7.418 ( 0.589 -19.636 -0.356) 19.648 9.291 ( -1.929 27.636 -0.033) 27.703 9.291 ( 1.929 27.636 -0.033) 27.703 11.030 ( -0.750 -7.601 -0.181) 7.640 11.030 ( 0.750 -7.601 -0.181) 7.640 ======================= Grid point 279 (96/105) ======================= q-point: ( 0.00 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.000 5.841 2.186) 6.236 1.363 ( 0.000 6.902 -3.411) 7.699 1.579 ( 0.000 7.629 1.084) 7.705 1.617 ( 0.000 8.455 -2.044) 8.699 1.870 ( 0.000 6.100 4.200) 7.407 1.936 ( 0.000 -1.076 -1.489) 1.838 1.997 ( 0.000 -10.937 0.783) 10.965 2.050 ( 0.000 -8.338 -3.768) 9.149 2.143 ( 0.000 -1.667 3.895) 4.237 2.235 ( 0.000 -4.329 -4.134) 5.986 2.565 ( 0.000 -3.994 0.909) 4.096 2.587 ( 0.000 -4.296 -1.160) 4.450 2.892 ( 0.000 6.727 1.497) 6.892 2.927 ( 0.000 6.103 -1.957) 6.409 3.123 ( 0.000 -2.343 0.687) 2.442 3.140 ( 0.000 -1.528 -0.791) 1.721 3.909 ( 0.000 14.322 2.741) 14.582 3.963 ( 0.000 12.346 -2.273) 12.553 4.200 ( 0.000 0.404 2.434) 2.468 4.236 ( 0.000 -1.030 -1.221) 1.598 5.027 ( 0.000 2.404 1.350) 2.757 5.052 ( 0.000 1.293 -1.088) 1.690 5.110 ( 0.000 -2.062 3.316) 3.905 5.171 ( 0.000 -4.264 -2.306) 4.848 6.387 ( 0.000 10.540 3.383) 11.070 6.419 ( 0.000 7.172 -0.360) 7.181 6.564 ( 0.000 3.322 1.053) 3.484 6.567 ( 0.000 1.543 0.626) 1.665 6.633 ( 0.000 -3.387 2.618) 4.281 6.742 ( 0.000 -7.478 -6.931) 10.196 7.012 ( 0.000 -20.578 1.567) 20.638 7.037 ( 0.000 -19.650 -0.890) 19.670 9.866 ( 0.000 23.684 5.374) 24.286 9.986 ( 0.000 19.070 -6.261) 20.071 10.637 ( 0.000 -11.278 2.878) 11.639 10.683 ( 0.000 -11.469 -1.706) 11.595 ======================= Grid point 280 (97/105) ======================= q-point: ( 0.12 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.086 4.528 1.169) 4.677 1.345 ( -1.027 4.390 -3.230) 5.546 1.612 ( 3.007 10.125 2.918) 10.958 1.678 ( 3.585 11.188 -3.476) 12.252 1.861 ( 1.007 -2.105 4.107) 4.724 1.920 ( -0.298 -4.772 -2.272) 5.293 2.049 ( 3.984 0.358 2.157) 4.545 2.088 ( 0.005 0.441 -1.155) 1.237 2.145 ( 2.731 -3.704 2.031) 5.030 2.227 ( -0.674 -6.199 -4.727) 7.825 2.560 ( -0.299 -4.915 0.257) 4.931 2.570 ( -1.279 -4.780 -0.395) 4.964 2.922 ( 2.934 6.943 1.419) 7.670 2.957 ( 2.895 6.085 -1.995) 7.028 3.178 ( 4.962 -2.712 0.514) 5.678 3.187 ( 4.498 -2.035 -0.321) 4.948 3.901 ( -0.803 14.636 2.314) 14.839 3.943 ( -1.794 13.013 -1.601) 13.233 4.182 ( -1.942 1.707 1.959) 3.244 4.214 ( -2.310 0.430 -1.134) 2.609 4.955 ( -6.337 1.793 1.220) 6.698 4.974 ( -6.532 0.795 -0.377) 6.591 5.079 ( -3.604 -3.171 2.279) 5.314 5.125 ( -4.462 -5.355 -1.888) 7.222 6.394 ( 0.682 9.803 3.384) 10.394 6.431 ( 1.097 6.308 -0.683) 6.439 6.561 ( -0.352 2.760 1.624) 3.222 6.574 ( 0.659 2.117 0.370) 2.248 6.642 ( 0.861 -3.190 1.900) 3.812 6.731 ( -0.913 -7.187 -6.052) 9.440 7.012 ( 0.023 -20.498 1.386) 20.545 7.038 ( -0.006 -20.005 -1.008) 20.030 9.861 ( -0.466 24.588 4.964) 25.089 9.971 ( -1.460 20.479 -5.648) 21.293 10.655 ( 1.767 -12.194 2.682) 12.610 10.701 ( 1.592 -12.455 -1.769) 12.680 ======================= Grid point 281 (98/105) ======================= q-point: ( 0.25 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 3.119 3.115 -0.067) 4.408 1.351 ( 2.037 2.783 -2.301) 4.147 1.663 ( 1.392 9.977 2.791) 10.453 1.704 ( -0.550 10.230 -0.926) 10.287 1.930 ( 3.168 -2.382 0.690) 4.023 1.944 ( 1.736 -3.301 -1.245) 3.932 2.030 ( -3.380 -0.845 2.047) 4.041 2.082 ( -1.267 1.020 -1.317) 2.093 2.267 ( 6.561 -0.858 -0.494) 6.635 2.274 ( 8.064 2.858 -0.743) 8.588 2.541 ( -1.148 -4.381 1.018) 4.642 2.563 ( 0.360 -4.778 -1.261) 4.955 3.010 ( 5.627 7.556 1.181) 9.495 3.042 ( 5.306 6.485 -1.878) 8.587 3.298 ( 6.013 -2.768 0.541) 6.642 3.303 ( 5.997 -2.731 0.117) 6.591 3.877 ( -1.479 15.242 1.344) 15.372 3.896 ( -2.726 14.254 -0.295) 14.515 4.111 ( -5.193 5.305 1.128) 7.509 4.134 ( -5.682 4.715 -0.934) 7.443 4.811 ( -6.779 -1.395 1.185) 7.021 4.828 ( -6.795 -1.724 -0.309) 7.017 4.968 ( -6.792 -5.776 1.415) 9.028 4.998 ( -7.602 -7.729 -1.215) 10.909 6.413 ( 1.104 8.108 3.468) 8.887 6.460 ( 1.669 4.250 -1.351) 4.762 6.548 ( -0.945 2.712 2.290) 3.673 6.588 ( 0.415 3.043 -0.736) 3.158 6.666 ( 1.331 -3.166 0.803) 3.527 6.712 ( -0.773 -6.481 -3.812) 7.558 7.011 ( -0.179 -20.469 1.011) 20.494 7.034 ( -0.469 -20.425 -1.044) 20.457 9.849 ( -0.639 26.623 3.791) 26.900 9.930 ( -2.357 23.695 -4.056) 24.155 10.703 ( 2.709 -14.343 2.001) 14.733 10.740 ( 2.073 -14.650 -1.629) 14.885 ======================= Grid point 282 (99/105) ======================= q-point: ( 0.38 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 6.024 3.167 -0.184) 6.808 1.434 ( 6.137 3.245 -1.114) 7.031 1.661 ( -2.479 8.613 1.395) 9.071 1.671 ( -2.546 8.402 0.763) 8.813 1.897 ( -3.352 0.496 0.221) 3.396 1.907 ( -4.612 -0.983 -0.477) 4.740 2.036 ( 2.210 -5.249 0.606) 5.727 2.082 ( 0.597 -4.857 -3.722) 6.148 2.434 ( 8.258 3.791 1.254) 9.172 2.447 ( 7.573 4.077 0.188) 8.603 2.532 ( 0.508 -0.387 2.057) 2.154 2.576 ( 0.654 -1.339 -2.026) 2.515 3.146 ( 7.543 8.367 0.704) 11.287 3.166 ( 6.812 7.445 -1.257) 10.169 3.382 ( 0.870 0.129 0.364) 0.952 3.383 ( 0.611 0.251 0.327) 0.738 3.845 ( -1.261 14.500 0.780) 14.575 3.851 ( -0.715 14.700 0.171) 14.718 3.985 ( -6.313 8.286 0.792) 10.447 4.002 ( -6.321 8.377 -0.624) 10.513 4.712 ( -2.537 -6.566 1.021) 7.112 4.727 ( -2.747 -6.332 -0.275) 6.907 4.827 ( -6.403 -7.754 0.640) 10.077 4.842 ( -6.992 -9.292 -0.614) 11.644 6.438 ( 1.412 6.073 3.655) 7.227 6.488 ( 0.424 2.131 0.344) 2.199 6.531 ( -0.066 4.106 0.278) 4.116 6.583 ( -0.931 3.494 -2.632) 4.472 6.691 ( 1.025 -3.624 0.213) 3.772 6.705 ( 0.035 -5.232 -1.340) 5.401 7.007 ( -0.118 -20.494 0.584) 20.503 7.021 ( -0.699 -20.512 -0.697) 20.536 9.840 ( -0.101 28.329 2.074) 28.405 9.883 ( -2.149 26.820 -2.020) 26.982 10.755 ( 2.167 -16.418 0.976) 16.589 10.776 ( 1.203 -16.627 -1.029) 16.702 ======================= Grid point 283 (100/105) ======================= q-point: (-0.50 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -5.208 4.794 1.099) 7.163 1.555 ( 5.208 4.794 1.099) 7.163 1.580 ( -5.541 5.601 -0.654) 7.906 1.580 ( 5.541 5.601 -0.654) 7.906 1.857 ( -0.247 1.311 0.117) 1.339 1.857 ( 0.247 1.311 0.117) 1.339 2.072 ( -1.340 -6.989 -1.854) 7.354 2.072 ( 1.340 -6.989 -1.854) 7.354 2.526 ( -0.648 3.945 0.701) 4.059 2.526 ( 0.649 3.945 0.701) 4.059 2.569 ( -2.175 1.071 0.228) 2.435 2.569 ( 2.175 1.071 0.228) 2.435 3.293 ( -2.105 6.809 0.138) 7.128 3.293 ( 2.105 6.809 0.138) 7.128 3.323 ( -1.772 6.230 -0.156) 6.479 3.323 ( 1.772 6.230 -0.156) 6.479 3.855 ( -1.021 14.775 0.593) 14.822 3.855 ( 1.021 14.775 0.593) 14.822 3.910 ( -1.310 6.849 0.066) 6.974 3.910 ( 1.310 6.849 0.066) 6.974 4.705 ( -0.916 -10.730 0.446) 10.778 4.705 ( 0.916 -10.730 0.446) 10.778 4.749 ( -0.772 -7.105 -0.152) 7.149 4.749 ( 0.772 -7.105 -0.152) 7.149 6.469 ( -1.569 3.881 3.542) 5.484 6.469 ( 1.569 3.881 3.542) 5.484 6.554 ( -1.675 3.512 -3.093) 4.971 6.554 ( 1.675 3.512 -3.093) 4.971 6.705 ( -0.298 -4.144 -0.254) 4.163 6.705 ( 0.298 -4.144 -0.254) 4.163 7.009 ( -0.382 -20.508 -0.030) 20.511 7.009 ( 0.382 -20.508 -0.030) 20.511 9.849 ( -1.063 28.520 0.080) 28.540 9.849 ( 1.063 28.520 0.080) 28.540 10.783 ( -0.528 -17.326 -0.099) 17.334 10.783 ( 0.528 -17.326 -0.099) 17.334 ======================= Grid point 288 (101/105) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.000 -2.859 -1.090) 3.059 1.399 ( 0.000 2.859 -1.090) 3.059 1.697 ( 0.000 -2.090 1.398) 2.514 1.697 ( 0.000 2.090 1.398) 2.514 1.848 ( 0.000 -0.050 -0.376) 0.379 1.848 ( 0.000 0.050 -0.376) 0.379 1.982 ( 0.000 -3.499 -1.415) 3.774 1.982 ( 0.000 3.499 -1.415) 3.774 2.168 ( 0.000 -2.789 0.494) 2.832 2.168 ( 0.000 2.789 0.494) 2.832 2.527 ( 0.000 -0.804 -0.455) 0.924 2.527 ( 0.000 0.804 -0.455) 0.924 2.983 ( 0.000 -1.630 -0.105) 1.633 2.983 ( 0.000 1.630 -0.105) 1.633 3.102 ( 0.000 -1.300 -0.092) 1.304 3.102 ( 0.000 1.300 -0.092) 1.304 4.138 ( 0.000 -5.051 0.279) 5.058 4.138 ( 0.000 5.051 0.279) 5.058 4.150 ( 0.000 -2.408 0.689) 2.505 4.150 ( 0.000 2.408 0.689) 2.505 5.071 ( 0.000 -0.872 0.603) 1.060 5.071 ( 0.000 0.872 0.603) 1.060 5.088 ( 0.000 -3.352 -0.066) 3.353 5.088 ( 0.000 3.352 -0.066) 3.353 6.551 ( 0.000 -1.182 3.818) 3.997 6.551 ( 0.000 1.182 3.818) 3.997 6.606 ( 0.000 -3.957 -0.239) 3.965 6.606 ( 0.000 3.957 -0.239) 3.965 6.672 ( 0.000 -6.338 -2.342) 6.757 6.672 ( 0.000 6.338 -2.342) 6.757 6.715 ( 0.000 -7.993 -0.714) 8.025 6.715 ( 0.000 7.993 -0.714) 8.025 10.213 ( 0.000 -5.617 -0.182) 5.620 10.213 ( 0.000 5.617 -0.182) 5.620 10.470 ( 0.000 -3.916 0.466) 3.944 10.470 ( 0.000 3.916 0.466) 3.944 ======================= Grid point 290 (102/105) ======================= q-point: ( 0.12 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -1.860 -1.830 -1.252) 2.894 1.365 ( -1.860 1.830 -1.252) 2.894 1.768 ( 2.943 -6.000 3.538) 7.561 1.768 ( 2.943 6.000 3.538) 7.561 1.830 ( 2.303 -4.640 -2.722) 5.852 1.830 ( 2.303 4.640 -2.722) 5.852 2.070 ( 4.196 -3.076 -1.179) 5.335 2.070 ( 4.196 3.076 -1.179) 5.335 2.159 ( 1.456 -2.588 0.895) 3.101 2.159 ( 1.456 2.588 0.895) 3.101 2.504 ( -1.670 -0.429 -0.482) 1.791 2.504 ( -1.670 0.429 -0.482) 1.791 3.014 ( 3.042 -1.412 -0.409) 3.378 3.014 ( 3.042 1.412 -0.409) 3.378 3.150 ( 4.358 -0.854 0.233) 4.447 3.150 ( 4.358 0.854 0.233) 4.447 4.132 ( -0.654 -5.233 0.298) 5.283 4.132 ( -0.654 5.233 0.298) 5.283 4.142 ( -0.842 -3.891 0.652) 4.034 4.142 ( -0.842 3.891 0.652) 4.034 5.009 ( -5.874 -3.170 0.645) 6.706 5.009 ( -5.874 3.170 0.645) 6.706 5.019 ( -6.321 -4.739 -0.189) 7.902 5.019 ( -6.321 4.739 -0.189) 7.902 6.552 ( 0.135 -1.997 3.282) 3.845 6.552 ( 0.135 1.997 3.282) 3.845 6.604 ( -0.187 -5.777 -0.415) 5.795 6.604 ( -0.187 5.777 -0.415) 5.795 6.675 ( 0.260 -8.059 -1.670) 8.234 6.675 ( 0.260 8.059 -1.670) 8.234 6.716 ( 0.143 -8.089 -0.772) 8.127 6.716 ( 0.143 8.089 -0.772) 8.127 10.230 ( 1.547 -5.772 -0.183) 5.979 10.230 ( 1.547 5.772 -0.183) 5.979 10.463 ( -0.629 -4.279 0.428) 4.346 10.463 ( -0.629 4.279 0.428) 4.346 ======================= Grid point 292 (103/105) ======================= q-point: ( 0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 2.329 -0.825 -1.238) 2.764 1.366 ( 2.329 0.826 -1.238) 2.764 1.773 ( -0.039 -1.941 1.843) 2.677 1.773 ( -0.039 1.941 1.843) 2.677 1.936 ( 3.957 -1.061 -0.316) 4.109 1.936 ( 3.957 1.061 -0.316) 4.109 2.029 ( -4.691 -3.942 -1.488) 6.306 2.029 ( -4.691 3.942 -1.488) 6.306 2.310 ( 9.680 -1.877 1.030) 9.914 2.310 ( 9.680 1.877 1.030) 9.914 2.489 ( 0.970 -1.168 -0.567) 1.621 2.489 ( 0.970 1.168 -0.567) 1.621 3.109 ( 6.196 -1.134 -0.644) 6.331 3.109 ( 6.196 1.134 -0.644) 6.331 3.259 ( 5.864 -0.403 0.601) 5.908 3.259 ( 5.864 0.403 0.601) 5.908 4.106 ( -2.131 -6.325 0.566) 6.698 4.106 ( -2.131 6.325 0.566) 6.698 4.112 ( -2.122 -7.104 0.320) 7.421 4.112 ( -2.122 7.104 0.320) 7.421 4.845 ( -9.364 -2.017 0.013) 9.579 4.845 ( -9.364 2.017 0.013) 9.579 4.862 ( -8.503 -1.631 0.249) 8.662 4.862 ( -8.503 1.631 0.249) 8.662 6.556 ( 0.294 -2.264 2.188) 3.163 6.556 ( 0.294 2.264 2.188) 3.163 6.599 ( -0.285 -8.018 -0.811) 8.064 6.599 ( -0.285 8.018 -0.811) 8.064 6.681 ( 0.324 -8.786 -0.432) 8.803 6.681 ( 0.324 8.786 -0.432) 8.803 6.719 ( 0.047 -7.449 -0.740) 7.486 6.719 ( 0.047 7.449 -0.740) 7.486 10.271 ( 2.406 -6.112 -0.170) 6.570 10.271 ( 2.406 6.112 -0.170) 6.570 10.444 ( -1.256 -5.084 0.324) 5.247 10.444 ( -1.256 5.084 0.324) 5.247 ======================= Grid point 294 (104/105) ======================= q-point: ( 0.38 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 6.589 -0.370 -0.595) 6.627 1.459 ( 6.589 0.370 -0.595) 6.627 1.753 ( -3.664 -0.185 1.828) 4.099 1.753 ( -3.664 0.185 1.828) 4.099 1.915 ( -2.056 -2.041 -0.224) 2.906 1.915 ( -2.056 2.041 -0.224) 2.906 1.983 ( -1.498 -3.696 -2.496) 4.705 1.983 ( -1.498 3.696 -2.496) 4.705 2.489 ( 7.128 -1.208 1.691) 7.424 2.489 ( 7.128 1.208 1.691) 7.424 2.545 ( 3.484 -1.879 -0.617) 4.006 2.545 ( 3.484 1.879 -0.617) 4.006 3.254 ( 7.526 -0.701 -0.398) 7.569 3.254 ( 7.526 0.701 -0.398) 7.569 3.364 ( 3.691 -0.214 0.615) 3.748 3.364 ( 3.691 0.214 0.615) 3.748 4.047 ( -3.208 -4.350 0.778) 5.461 4.047 ( -3.208 4.350 0.778) 5.461 4.056 ( -3.234 -4.597 -0.103) 5.622 4.056 ( -3.234 4.597 -0.103) 5.622 4.675 ( -6.209 -1.704 -0.113) 6.439 4.675 ( -6.209 1.704 -0.113) 6.439 4.700 ( -6.642 -0.646 0.270) 6.679 4.700 ( -6.642 0.646 0.270) 6.679 6.565 ( 0.540 -1.834 1.118) 2.215 6.565 ( 0.540 1.834 1.118) 2.215 6.590 ( -0.580 -7.234 -0.803) 7.301 6.590 ( -0.580 7.234 -0.803) 7.301 6.690 ( 0.610 -6.840 0.140) 6.868 6.690 ( 0.610 6.840 0.140) 6.868 6.716 ( -0.375 -6.053 -0.454) 6.081 6.716 ( -0.375 6.053 -0.454) 6.081 10.322 ( 2.528 -6.363 -0.109) 6.848 10.322 ( 2.528 6.363 -0.109) 6.848 10.413 ( -1.807 -5.853 0.174) 6.128 10.413 ( -1.807 5.853 0.174) 6.128 ======================= Grid point 296 (105/105) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -8.022 -0.966 0.617) 8.103 1.616 ( -7.815 0.335 0.617) 7.846 1.616 ( 7.815 -0.335 0.617) 7.846 1.616 ( 8.022 0.966 0.617) 8.103 1.934 ( -1.602 -6.231 -1.389) 6.582 1.934 ( 0.719 -6.190 -1.389) 6.385 1.934 ( -0.719 6.190 -1.389) 6.385 1.934 ( 1.602 6.231 -1.389) 6.582 2.577 ( -1.177 -0.895 0.611) 1.600 2.577 ( 0.500 -0.719 0.611) 1.068 2.577 ( -0.500 0.719 0.611) 1.068 2.577 ( 1.177 0.895 0.611) 1.600 3.375 ( -2.756 -0.782 0.200) 2.871 3.375 ( -2.429 -0.433 0.200) 2.475 3.375 ( 2.429 0.433 0.200) 2.475 3.375 ( 2.756 0.782 0.200) 2.871 4.009 ( -0.298 -1.166 0.227) 1.225 4.009 ( 0.235 -1.163 0.227) 1.208 4.009 ( -0.235 1.163 0.227) 1.208 4.009 ( 0.298 1.166 0.227) 1.225 4.619 ( -0.211 -3.367 0.096) 3.375 4.619 ( 0.003 -3.365 0.096) 3.367 4.619 ( -0.003 3.365 0.096) 3.367 4.619 ( 0.211 3.367 0.096) 3.375 6.577 ( -0.671 -4.268 0.026) 4.321 6.577 ( 0.671 -4.268 0.026) 4.321 6.577 ( -0.671 4.268 0.026) 4.321 6.577 ( 0.671 4.268 0.026) 4.321 6.704 ( -0.532 -7.408 -0.067) 7.427 6.704 ( 0.499 -7.407 -0.067) 7.424 6.704 ( -0.499 7.407 -0.067) 7.424 6.704 ( 0.532 7.408 -0.067) 7.427 10.371 ( -0.672 -24.493 0.015) 24.502 10.371 ( 0.480 -24.492 0.015) 24.496 10.371 ( -0.480 24.492 0.015) 24.497 10.371 ( 0.672 24.493 0.015) 24.502 =================== 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 3/17280 10.0 28.435 42.192 17.261 0.000 0.000 -0.000 3/17280 20.0 7.869 21.555 4.939 0.000 0.000 0.000 3/17280 30.0 3.990 12.700 2.508 0.000 0.000 0.000 3/17280 40.0 2.654 8.752 1.643 0.000 0.000 0.000 3/17280 50.0 2.005 6.653 1.224 0.000 0.000 0.000 3/17280 60.0 1.623 5.387 0.983 0.000 0.000 0.000 3/17280 70.0 1.370 4.551 0.829 0.000 0.000 0.000 3/17280 80.0 1.189 3.962 0.721 0.000 0.000 0.000 3/17280 90.0 1.052 3.523 0.641 0.000 0.000 0.000 3/17280 100.0 0.945 3.183 0.579 0.000 0.000 0.000 3/17280 110.0 0.859 2.910 0.529 0.000 0.000 0.000 3/17280 120.0 0.788 2.685 0.488 0.000 0.000 0.000 3/17280 130.0 0.728 2.496 0.453 0.000 0.000 0.000 3/17280 140.0 0.677 2.333 0.423 0.000 0.000 0.000 3/17280 150.0 0.632 2.192 0.397 0.000 0.000 0.000 3/17280 160.0 0.594 2.067 0.374 0.000 0.000 0.000 3/17280 170.0 0.559 1.956 0.354 0.000 0.000 0.000 3/17280 180.0 0.529 1.857 0.336 0.000 0.000 0.000 3/17280 190.0 0.502 1.767 0.319 0.000 0.000 0.000 3/17280 200.0 0.477 1.686 0.304 0.000 0.000 0.000 3/17280 210.0 0.455 1.612 0.291 0.000 0.000 0.000 3/17280 220.0 0.435 1.544 0.278 0.000 0.000 0.000 3/17280 230.0 0.416 1.482 0.267 0.000 0.000 0.000 3/17280 240.0 0.399 1.424 0.256 0.000 0.000 0.000 3/17280 250.0 0.383 1.371 0.247 0.000 0.000 0.000 3/17280 260.0 0.369 1.321 0.238 0.000 0.000 0.000 3/17280 270.0 0.355 1.275 0.229 0.000 0.000 0.000 3/17280 280.0 0.343 1.232 0.221 0.000 0.000 0.000 3/17280 290.0 0.331 1.192 0.214 0.000 0.000 0.000 3/17280 300.0 0.320 1.154 0.207 0.000 0.000 0.000 3/17280 310.0 0.310 1.119 0.201 0.000 0.000 0.000 3/17280 320.0 0.301 1.085 0.195 0.000 0.000 0.000 3/17280 330.0 0.292 1.054 0.189 0.000 0.000 0.000 3/17280 340.0 0.283 1.024 0.184 0.000 0.000 0.000 3/17280 350.0 0.275 0.996 0.179 0.000 0.000 0.000 3/17280 360.0 0.268 0.969 0.174 0.000 0.000 0.000 3/17280 370.0 0.260 0.944 0.169 0.000 0.000 0.000 3/17280 380.0 0.254 0.920 0.165 0.000 0.000 0.000 3/17280 390.0 0.247 0.897 0.161 0.000 0.000 0.000 3/17280 400.0 0.241 0.876 0.157 0.000 0.000 0.000 3/17280 410.0 0.235 0.855 0.153 0.000 0.000 0.000 3/17280 420.0 0.230 0.835 0.150 0.000 0.000 0.000 3/17280 430.0 0.224 0.816 0.146 0.000 0.000 0.000 3/17280 440.0 0.219 0.798 0.143 0.000 0.000 0.000 3/17280 450.0 0.215 0.781 0.140 0.000 0.000 0.000 3/17280 460.0 0.210 0.764 0.137 0.000 0.000 0.000 3/17280 470.0 0.206 0.749 0.134 0.000 0.000 0.000 3/17280 480.0 0.201 0.733 0.131 0.000 0.000 0.000 3/17280 490.0 0.197 0.719 0.129 0.000 0.000 0.000 3/17280 500.0 0.193 0.705 0.126 0.000 0.000 0.000 3/17280 510.0 0.190 0.691 0.124 0.000 0.000 0.000 3/17280 520.0 0.186 0.678 0.121 0.000 0.000 0.000 3/17280 530.0 0.182 0.666 0.119 0.000 0.000 0.000 3/17280 540.0 0.179 0.654 0.117 0.000 0.000 0.000 3/17280 550.0 0.176 0.642 0.115 0.000 0.000 0.000 3/17280 560.0 0.173 0.631 0.113 0.000 0.000 0.000 3/17280 570.0 0.170 0.620 0.111 0.000 0.000 0.000 3/17280 580.0 0.167 0.609 0.109 0.000 0.000 0.000 3/17280 590.0 0.164 0.599 0.107 0.000 0.000 0.000 3/17280 600.0 0.161 0.589 0.105 0.000 0.000 0.000 3/17280 610.0 0.159 0.580 0.104 0.000 0.000 0.000 3/17280 620.0 0.156 0.571 0.102 0.000 0.000 0.000 3/17280 630.0 0.154 0.562 0.100 0.000 0.000 0.000 3/17280 640.0 0.151 0.553 0.099 0.000 0.000 0.000 3/17280 650.0 0.149 0.545 0.097 0.000 0.000 0.000 3/17280 660.0 0.147 0.536 0.096 0.000 0.000 0.000 3/17280 670.0 0.145 0.528 0.095 0.000 0.000 0.000 3/17280 680.0 0.142 0.521 0.093 0.000 0.000 0.000 3/17280 690.0 0.140 0.513 0.092 0.000 0.000 0.000 3/17280 700.0 0.138 0.506 0.091 0.000 0.000 0.000 3/17280 710.0 0.136 0.499 0.089 0.000 0.000 0.000 3/17280 720.0 0.135 0.492 0.088 0.000 0.000 0.000 3/17280 730.0 0.133 0.486 0.087 0.000 0.000 0.000 3/17280 740.0 0.131 0.479 0.086 0.000 0.000 0.000 3/17280 750.0 0.129 0.473 0.085 0.000 0.000 0.000 3/17280 760.0 0.127 0.467 0.083 0.000 0.000 0.000 3/17280 770.0 0.126 0.461 0.082 0.000 0.000 0.000 3/17280 780.0 0.124 0.455 0.081 0.000 0.000 0.000 3/17280 790.0 0.123 0.449 0.080 0.000 0.000 0.000 3/17280 800.0 0.121 0.443 0.079 0.000 0.000 0.000 3/17280 810.0 0.120 0.438 0.078 0.000 0.000 0.000 3/17280 820.0 0.118 0.433 0.077 0.000 0.000 0.000 3/17280 830.0 0.117 0.428 0.076 0.000 0.000 0.000 3/17280 840.0 0.115 0.423 0.076 0.000 0.000 0.000 3/17280 850.0 0.114 0.418 0.075 0.000 0.000 0.000 3/17280 860.0 0.113 0.413 0.074 0.000 0.000 0.000 3/17280 870.0 0.111 0.408 0.073 0.000 0.000 0.000 3/17280 880.0 0.110 0.404 0.072 0.000 0.000 0.000 3/17280 890.0 0.109 0.399 0.071 0.000 0.000 0.000 3/17280 900.0 0.108 0.395 0.071 0.000 0.000 0.000 3/17280 910.0 0.107 0.390 0.070 0.000 0.000 0.000 3/17280 920.0 0.105 0.386 0.069 0.000 0.000 0.000 3/17280 930.0 0.104 0.382 0.068 0.000 0.000 0.000 3/17280 940.0 0.103 0.378 0.068 0.000 0.000 0.000 3/17280 950.0 0.102 0.374 0.067 0.000 0.000 0.000 3/17280 960.0 0.101 0.370 0.066 0.000 0.000 0.000 3/17280 970.0 0.100 0.366 0.065 0.000 0.000 0.000 3/17280 980.0 0.099 0.363 0.065 0.000 0.000 0.000 3/17280 990.0 0.098 0.359 0.064 0.000 0.000 0.000 3/17280 1000.0 0.097 0.355 0.064 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m8125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:18:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|