----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:44:19]------------------------- 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 7.937161000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.929561470000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.019765900000001 Atomic positions (fractional): *1 Ba 0.77082152859246 0.75000000000000 0.09850868848625 137.327 2 Ba 0.22917847140754 0.25000000000000 0.90149131151375 137.327 3 Ba 0.27082152859246 0.75000000000000 0.40149131151375 137.327 4 Ba 0.72917847140754 0.25000000000000 0.59850868848625 137.327 *5 Br 0.85930284397358 0.75000000000000 0.41262087813969 79.904 6 Br 0.14069715602642 0.25000000000000 0.58737912186031 79.904 7 Br 0.35930284397358 0.75000000000000 0.08737912186031 79.904 8 Br 0.64069715602642 0.25000000000000 0.91262087813969 79.904 *9 Cl 0.99504899505448 0.75000000000000 0.84652630535778 35.453 10 Cl 0.00495100494552 0.25000000000000 0.15347369464222 35.453 11 Cl 0.49504899505448 0.75000000000000 0.65347369464222 35.453 12 Cl 0.50495100494552 0.25000000000000 0.34652630535778 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.937161000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.929561470000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.019765900000001 Atomic positions (fractional): *1 Ba 0.77082152859246 0.75000000000000 0.09850868848625 137.327 > 1 2 Ba 0.22917847140754 0.25000000000000 0.90149131151375 137.327 > 2 3 Ba 0.27082152859246 0.75000000000000 0.40149131151375 137.327 > 3 4 Ba 0.72917847140754 0.25000000000000 0.59850868848625 137.327 > 4 *5 Br 0.85930284397358 0.75000000000000 0.41262087813969 79.904 > 5 6 Br 0.14069715602642 0.25000000000000 0.58737912186031 79.904 > 6 7 Br 0.35930284397358 0.75000000000000 0.08737912186031 79.904 > 7 8 Br 0.64069715602642 0.25000000000000 0.91262087813969 79.904 > 8 *9 Cl 0.99504899505448 0.75000000000000 0.84652630535778 35.453 > 9 10 Cl 0.00495100494552 0.25000000000000 0.15347369464222 35.453 > 10 11 Cl 0.49504899505448 0.75000000000000 0.65347369464222 35.453 > 11 12 Cl 0.50495100494552 0.25000000000000 0.34652630535778 35.453 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.874322000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.788684410000004 0.000000000000000 c 0.000000000000000 0.000000000000000 20.039531800000002 Atomic positions (fractional): *1 Ba 0.38541076429623 0.25000000000000 0.04925434424312 137.327 > 1 2 Ba 0.88541076429623 0.25000000000000 0.04925434424312 137.327 > 1 3 Ba 0.38541076429623 0.58333333333333 0.04925434424312 137.327 > 1 4 Ba 0.88541076429623 0.58333333333333 0.04925434424312 137.327 > 1 5 Ba 0.38541076429623 0.91666666666667 0.04925434424312 137.327 > 1 6 Ba 0.88541076429623 0.91666666666667 0.04925434424312 137.327 > 1 7 Ba 0.38541076429623 0.25000000000000 0.54925434424312 137.327 > 1 8 Ba 0.88541076429623 0.25000000000000 0.54925434424312 137.327 > 1 9 Ba 0.38541076429623 0.58333333333333 0.54925434424312 137.327 > 1 10 Ba 0.88541076429623 0.58333333333333 0.54925434424312 137.327 > 1 11 Ba 0.38541076429623 0.91666666666667 0.54925434424312 137.327 > 1 12 Ba 0.88541076429623 0.91666666666667 0.54925434424312 137.327 > 1 13 Ba 0.11458923570377 0.08333333333333 0.45074565575688 137.327 > 2 14 Ba 0.61458923570377 0.08333333333333 0.45074565575688 137.327 > 2 15 Ba 0.11458923570377 0.41666666666667 0.45074565575688 137.327 > 2 16 Ba 0.61458923570377 0.41666666666667 0.45074565575688 137.327 > 2 17 Ba 0.11458923570377 0.75000000000000 0.45074565575688 137.327 > 2 18 Ba 0.61458923570377 0.75000000000000 0.45074565575688 137.327 > 2 19 Ba 0.11458923570377 0.08333333333333 0.95074565575688 137.327 > 2 20 Ba 0.61458923570377 0.08333333333333 0.95074565575688 137.327 > 2 21 Ba 0.11458923570377 0.41666666666667 0.95074565575688 137.327 > 2 22 Ba 0.61458923570377 0.41666666666667 0.95074565575688 137.327 > 2 23 Ba 0.11458923570377 0.75000000000000 0.95074565575688 137.327 > 2 24 Ba 0.61458923570377 0.75000000000000 0.95074565575688 137.327 > 2 25 Ba 0.13541076429623 0.25000000000000 0.20074565575688 137.327 > 3 26 Ba 0.63541076429623 0.25000000000000 0.20074565575688 137.327 > 3 27 Ba 0.13541076429623 0.58333333333333 0.20074565575688 137.327 > 3 28 Ba 0.63541076429623 0.58333333333333 0.20074565575688 137.327 > 3 29 Ba 0.13541076429623 0.91666666666667 0.20074565575688 137.327 > 3 30 Ba 0.63541076429623 0.91666666666667 0.20074565575688 137.327 > 3 31 Ba 0.13541076429623 0.25000000000000 0.70074565575688 137.327 > 3 32 Ba 0.63541076429623 0.25000000000000 0.70074565575688 137.327 > 3 33 Ba 0.13541076429623 0.58333333333333 0.70074565575688 137.327 > 3 34 Ba 0.63541076429623 0.58333333333333 0.70074565575688 137.327 > 3 35 Ba 0.13541076429623 0.91666666666667 0.70074565575688 137.327 > 3 36 Ba 0.63541076429623 0.91666666666667 0.70074565575688 137.327 > 3 37 Ba 0.36458923570377 0.08333333333333 0.29925434424312 137.327 > 4 38 Ba 0.86458923570377 0.08333333333333 0.29925434424312 137.327 > 4 39 Ba 0.36458923570377 0.41666666666667 0.29925434424312 137.327 > 4 40 Ba 0.86458923570377 0.41666666666667 0.29925434424312 137.327 > 4 41 Ba 0.36458923570377 0.75000000000000 0.29925434424312 137.327 > 4 42 Ba 0.86458923570377 0.75000000000000 0.29925434424312 137.327 > 4 43 Ba 0.36458923570377 0.08333333333333 0.79925434424312 137.327 > 4 44 Ba 0.86458923570377 0.08333333333333 0.79925434424312 137.327 > 4 45 Ba 0.36458923570377 0.41666666666667 0.79925434424312 137.327 > 4 46 Ba 0.86458923570377 0.41666666666667 0.79925434424312 137.327 > 4 47 Ba 0.36458923570377 0.75000000000000 0.79925434424312 137.327 > 4 48 Ba 0.86458923570377 0.75000000000000 0.79925434424312 137.327 > 4 *49 Br 0.42965142198679 0.25000000000000 0.20631043906984 79.904 > 5 50 Br 0.92965142198679 0.25000000000000 0.20631043906984 79.904 > 5 51 Br 0.42965142198679 0.58333333333333 0.20631043906984 79.904 > 5 52 Br 0.92965142198679 0.58333333333333 0.20631043906984 79.904 > 5 53 Br 0.42965142198679 0.91666666666667 0.20631043906984 79.904 > 5 54 Br 0.92965142198679 0.91666666666667 0.20631043906984 79.904 > 5 55 Br 0.42965142198679 0.25000000000000 0.70631043906984 79.904 > 5 56 Br 0.92965142198679 0.25000000000000 0.70631043906984 79.904 > 5 57 Br 0.42965142198679 0.58333333333333 0.70631043906984 79.904 > 5 58 Br 0.92965142198679 0.58333333333333 0.70631043906984 79.904 > 5 59 Br 0.42965142198679 0.91666666666667 0.70631043906984 79.904 > 5 60 Br 0.92965142198679 0.91666666666667 0.70631043906984 79.904 > 5 61 Br 0.07034857801321 0.08333333333333 0.29368956093016 79.904 > 6 62 Br 0.57034857801321 0.08333333333333 0.29368956093016 79.904 > 6 63 Br 0.07034857801321 0.41666666666667 0.29368956093016 79.904 > 6 64 Br 0.57034857801321 0.41666666666667 0.29368956093016 79.904 > 6 65 Br 0.07034857801321 0.75000000000000 0.29368956093016 79.904 > 6 66 Br 0.57034857801321 0.75000000000000 0.29368956093016 79.904 > 6 67 Br 0.07034857801321 0.08333333333333 0.79368956093016 79.904 > 6 68 Br 0.57034857801321 0.08333333333333 0.79368956093016 79.904 > 6 69 Br 0.07034857801321 0.41666666666667 0.79368956093016 79.904 > 6 70 Br 0.57034857801321 0.41666666666667 0.79368956093016 79.904 > 6 71 Br 0.07034857801321 0.75000000000000 0.79368956093016 79.904 > 6 72 Br 0.57034857801321 0.75000000000000 0.79368956093016 79.904 > 6 73 Br 0.17965142198679 0.25000000000000 0.04368956093016 79.904 > 7 74 Br 0.67965142198679 0.25000000000000 0.04368956093016 79.904 > 7 75 Br 0.17965142198679 0.58333333333333 0.04368956093016 79.904 > 7 76 Br 0.67965142198679 0.58333333333333 0.04368956093016 79.904 > 7 77 Br 0.17965142198679 0.91666666666667 0.04368956093016 79.904 > 7 78 Br 0.67965142198679 0.91666666666667 0.04368956093016 79.904 > 7 79 Br 0.17965142198679 0.25000000000000 0.54368956093016 79.904 > 7 80 Br 0.67965142198679 0.25000000000000 0.54368956093016 79.904 > 7 81 Br 0.17965142198679 0.58333333333333 0.54368956093016 79.904 > 7 82 Br 0.67965142198679 0.58333333333333 0.54368956093016 79.904 > 7 83 Br 0.17965142198679 0.91666666666667 0.54368956093016 79.904 > 7 84 Br 0.67965142198679 0.91666666666667 0.54368956093016 79.904 > 7 85 Br 0.32034857801321 0.08333333333333 0.45631043906984 79.904 > 8 86 Br 0.82034857801321 0.08333333333333 0.45631043906984 79.904 > 8 87 Br 0.32034857801321 0.41666666666667 0.45631043906984 79.904 > 8 88 Br 0.82034857801321 0.41666666666667 0.45631043906984 79.904 > 8 89 Br 0.32034857801321 0.75000000000000 0.45631043906984 79.904 > 8 90 Br 0.82034857801321 0.75000000000000 0.45631043906984 79.904 > 8 91 Br 0.32034857801321 0.08333333333333 0.95631043906984 79.904 > 8 92 Br 0.82034857801321 0.08333333333333 0.95631043906984 79.904 > 8 93 Br 0.32034857801321 0.41666666666667 0.95631043906984 79.904 > 8 94 Br 0.82034857801321 0.41666666666667 0.95631043906984 79.904 > 8 95 Br 0.32034857801321 0.75000000000000 0.95631043906984 79.904 > 8 96 Br 0.82034857801321 0.75000000000000 0.95631043906984 79.904 > 8 *97 Cl 0.49752449752724 0.25000000000000 0.42326315267889 35.453 > 9 98 Cl 0.99752449752724 0.25000000000000 0.42326315267889 35.453 > 9 99 Cl 0.49752449752724 0.58333333333333 0.42326315267889 35.453 > 9 100 Cl 0.99752449752724 0.58333333333333 0.42326315267889 35.453 > 9 101 Cl 0.49752449752724 0.91666666666667 0.42326315267889 35.453 > 9 102 Cl 0.99752449752724 0.91666666666667 0.42326315267889 35.453 > 9 103 Cl 0.49752449752724 0.25000000000000 0.92326315267889 35.453 > 9 104 Cl 0.99752449752724 0.25000000000000 0.92326315267889 35.453 > 9 105 Cl 0.49752449752724 0.58333333333333 0.92326315267889 35.453 > 9 106 Cl 0.99752449752724 0.58333333333333 0.92326315267889 35.453 > 9 107 Cl 0.49752449752724 0.91666666666667 0.92326315267889 35.453 > 9 108 Cl 0.99752449752724 0.91666666666667 0.92326315267889 35.453 > 9 109 Cl 0.00247550247276 0.08333333333333 0.07673684732111 35.453 > 10 110 Cl 0.50247550247276 0.08333333333333 0.07673684732111 35.453 > 10 111 Cl 0.00247550247276 0.41666666666667 0.07673684732111 35.453 > 10 112 Cl 0.50247550247276 0.41666666666667 0.07673684732111 35.453 > 10 113 Cl 0.00247550247276 0.75000000000000 0.07673684732111 35.453 > 10 114 Cl 0.50247550247276 0.75000000000000 0.07673684732111 35.453 > 10 115 Cl 0.00247550247276 0.08333333333333 0.57673684732111 35.453 > 10 116 Cl 0.50247550247276 0.08333333333333 0.57673684732111 35.453 > 10 117 Cl 0.00247550247276 0.41666666666667 0.57673684732111 35.453 > 10 118 Cl 0.50247550247276 0.41666666666667 0.57673684732111 35.453 > 10 119 Cl 0.00247550247276 0.75000000000000 0.57673684732111 35.453 > 10 120 Cl 0.50247550247276 0.75000000000000 0.57673684732111 35.453 > 10 121 Cl 0.24752449752724 0.25000000000000 0.32673684732111 35.453 > 11 122 Cl 0.74752449752724 0.25000000000000 0.32673684732111 35.453 > 11 123 Cl 0.24752449752724 0.58333333333333 0.32673684732111 35.453 > 11 124 Cl 0.74752449752724 0.58333333333333 0.32673684732111 35.453 > 11 125 Cl 0.24752449752724 0.91666666666667 0.32673684732111 35.453 > 11 126 Cl 0.74752449752724 0.91666666666667 0.32673684732111 35.453 > 11 127 Cl 0.24752449752724 0.25000000000000 0.82673684732111 35.453 > 11 128 Cl 0.74752449752724 0.25000000000000 0.82673684732111 35.453 > 11 129 Cl 0.24752449752724 0.58333333333333 0.82673684732111 35.453 > 11 130 Cl 0.74752449752724 0.58333333333333 0.82673684732111 35.453 > 11 131 Cl 0.24752449752724 0.91666666666667 0.82673684732111 35.453 > 11 132 Cl 0.74752449752724 0.91666666666667 0.82673684732111 35.453 > 11 133 Cl 0.25247550247276 0.08333333333333 0.17326315267889 35.453 > 12 134 Cl 0.75247550247276 0.08333333333333 0.17326315267889 35.453 > 12 135 Cl 0.25247550247276 0.41666666666667 0.17326315267889 35.453 > 12 136 Cl 0.75247550247276 0.41666666666667 0.17326315267889 35.453 > 12 137 Cl 0.25247550247276 0.75000000000000 0.17326315267889 35.453 > 12 138 Cl 0.75247550247276 0.75000000000000 0.17326315267889 35.453 > 12 139 Cl 0.25247550247276 0.08333333333333 0.67326315267889 35.453 > 12 140 Cl 0.75247550247276 0.08333333333333 0.67326315267889 35.453 > 12 141 Cl 0.25247550247276 0.41666666666667 0.67326315267889 35.453 > 12 142 Cl 0.75247550247276 0.41666666666667 0.67326315267889 35.453 > 12 143 Cl 0.25247550247276 0.75000000000000 0.67326315267889 35.453 > 12 144 Cl 0.75247550247276 0.75000000000000 0.67326315267889 35.453 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4075918 0.0000000 0.0000000 0.0000000 3.4007057 0.0000000 0.0000000 0.0000000 3.3953298 -------------------------- Born effective charges -------------------------- 1 Ba 2.6076760 0.0000000 0.0548872 0.0000000 2.6247524 0.0000000 0.0617103 0.0000000 2.5862696 2 Ba 2.6076760 0.0000000 0.0548872 0.0000000 2.6247524 0.0000000 0.0617103 0.0000000 2.5862696 3 Ba 2.6076760 0.0000000 -0.0548872 0.0000000 2.6247524 0.0000000 -0.0617103 0.0000000 2.5862696 4 Ba 2.6076760 0.0000000 -0.0548872 0.0000000 2.6247524 0.0000000 -0.0617103 0.0000000 2.5862696 5 Br -1.2548698 0.0000000 0.0799308 0.0000000 -1.1257366 0.0000000 0.0628796 0.0000000 -1.3805912 6 Br -1.2548698 0.0000000 0.0799308 0.0000000 -1.1257366 0.0000000 0.0628796 0.0000000 -1.3805912 7 Br -1.2548698 0.0000000 -0.0799308 0.0000000 -1.1257366 0.0000000 -0.0628796 0.0000000 -1.3805912 8 Br -1.2548698 0.0000000 -0.0799308 0.0000000 -1.1257366 0.0000000 -0.0628796 0.0000000 -1.3805912 9 Cl -1.3528062 0.0000000 0.0885167 0.0000000 -1.4990158 0.0000000 0.0391613 0.0000000 -1.2056784 10 Cl -1.3528062 0.0000000 0.0885167 0.0000000 -1.4990158 0.0000000 0.0391613 0.0000000 -1.2056784 11 Cl -1.3528062 0.0000000 -0.0885167 0.0000000 -1.4990158 0.0000000 -0.0391613 0.0000000 -1.2056784 12 Cl -1.3528062 0.0000000 -0.0885167 0.0000000 -1.4990158 0.0000000 -0.0391613 0.0000000 -1.2056784 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 240 - Time: 1.465 Solver_block: 200 / 240 - Time: 1.508 Solver_block: 240 / 240 - Time: 0.671 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.669 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:44:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:44:36]------------------------- 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 7.937161000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.929561470000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.019765900000001 Atomic positions (fractional): 1 Ba 0.77082152859246 0.75000000000000 0.09850868848625 137.327 2 Ba 0.22917847140754 0.25000000000000 0.90149131151375 137.327 3 Ba 0.27082152859246 0.75000000000000 0.40149131151375 137.327 4 Ba 0.72917847140754 0.25000000000000 0.59850868848625 137.327 5 Br 0.85930284397358 0.75000000000000 0.41262087813969 79.904 6 Br 0.14069715602642 0.25000000000000 0.58737912186031 79.904 7 Br 0.35930284397358 0.75000000000000 0.08737912186031 79.904 8 Br 0.64069715602642 0.25000000000000 0.91262087813969 79.904 9 Cl 0.99504899505448 0.75000000000000 0.84652630535778 35.453 10 Cl 0.00495100494552 0.25000000000000 0.15347369464222 35.453 11 Cl 0.49504899505448 0.75000000000000 0.65347369464222 35.453 12 Cl 0.50495100494552 0.25000000000000 0.34652630535778 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.874322000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.788684410000004 0.000000000000000 c 0.000000000000000 0.000000000000000 20.039531800000002 Atomic positions (fractional): 1 Ba 0.38541076429623 0.25000000000000 0.04925434424312 137.327 > 1 2 Ba 0.88541076429623 0.25000000000000 0.04925434424312 137.327 > 1 3 Ba 0.38541076429623 0.58333333333333 0.04925434424312 137.327 > 1 4 Ba 0.88541076429623 0.58333333333333 0.04925434424312 137.327 > 1 5 Ba 0.38541076429623 0.91666666666667 0.04925434424312 137.327 > 1 6 Ba 0.88541076429623 0.91666666666667 0.04925434424312 137.327 > 1 7 Ba 0.38541076429623 0.25000000000000 0.54925434424312 137.327 > 1 8 Ba 0.88541076429623 0.25000000000000 0.54925434424312 137.327 > 1 9 Ba 0.38541076429623 0.58333333333333 0.54925434424312 137.327 > 1 10 Ba 0.88541076429623 0.58333333333333 0.54925434424312 137.327 > 1 11 Ba 0.38541076429623 0.91666666666667 0.54925434424312 137.327 > 1 12 Ba 0.88541076429623 0.91666666666667 0.54925434424312 137.327 > 1 13 Ba 0.11458923570377 0.08333333333333 0.45074565575688 137.327 > 13 14 Ba 0.61458923570377 0.08333333333333 0.45074565575688 137.327 > 13 15 Ba 0.11458923570377 0.41666666666667 0.45074565575688 137.327 > 13 16 Ba 0.61458923570377 0.41666666666667 0.45074565575688 137.327 > 13 17 Ba 0.11458923570377 0.75000000000000 0.45074565575688 137.327 > 13 18 Ba 0.61458923570377 0.75000000000000 0.45074565575688 137.327 > 13 19 Ba 0.11458923570377 0.08333333333333 0.95074565575688 137.327 > 13 20 Ba 0.61458923570377 0.08333333333333 0.95074565575688 137.327 > 13 21 Ba 0.11458923570377 0.41666666666667 0.95074565575688 137.327 > 13 22 Ba 0.61458923570377 0.41666666666667 0.95074565575688 137.327 > 13 23 Ba 0.11458923570377 0.75000000000000 0.95074565575688 137.327 > 13 24 Ba 0.61458923570377 0.75000000000000 0.95074565575688 137.327 > 13 25 Ba 0.13541076429623 0.25000000000000 0.20074565575688 137.327 > 25 26 Ba 0.63541076429623 0.25000000000000 0.20074565575688 137.327 > 25 27 Ba 0.13541076429623 0.58333333333333 0.20074565575688 137.327 > 25 28 Ba 0.63541076429623 0.58333333333333 0.20074565575688 137.327 > 25 29 Ba 0.13541076429623 0.91666666666667 0.20074565575688 137.327 > 25 30 Ba 0.63541076429623 0.91666666666667 0.20074565575688 137.327 > 25 31 Ba 0.13541076429623 0.25000000000000 0.70074565575688 137.327 > 25 32 Ba 0.63541076429623 0.25000000000000 0.70074565575688 137.327 > 25 33 Ba 0.13541076429623 0.58333333333333 0.70074565575688 137.327 > 25 34 Ba 0.63541076429623 0.58333333333333 0.70074565575688 137.327 > 25 35 Ba 0.13541076429623 0.91666666666667 0.70074565575688 137.327 > 25 36 Ba 0.63541076429623 0.91666666666667 0.70074565575688 137.327 > 25 37 Ba 0.36458923570377 0.08333333333333 0.29925434424312 137.327 > 37 38 Ba 0.86458923570377 0.08333333333333 0.29925434424312 137.327 > 37 39 Ba 0.36458923570377 0.41666666666667 0.29925434424312 137.327 > 37 40 Ba 0.86458923570377 0.41666666666667 0.29925434424312 137.327 > 37 41 Ba 0.36458923570377 0.75000000000000 0.29925434424312 137.327 > 37 42 Ba 0.86458923570377 0.75000000000000 0.29925434424312 137.327 > 37 43 Ba 0.36458923570377 0.08333333333333 0.79925434424312 137.327 > 37 44 Ba 0.86458923570377 0.08333333333333 0.79925434424312 137.327 > 37 45 Ba 0.36458923570377 0.41666666666667 0.79925434424312 137.327 > 37 46 Ba 0.86458923570377 0.41666666666667 0.79925434424312 137.327 > 37 47 Ba 0.36458923570377 0.75000000000000 0.79925434424312 137.327 > 37 48 Ba 0.86458923570377 0.75000000000000 0.79925434424312 137.327 > 37 49 Br 0.42965142198679 0.25000000000000 0.20631043906984 79.904 > 49 50 Br 0.92965142198679 0.25000000000000 0.20631043906984 79.904 > 49 51 Br 0.42965142198679 0.58333333333333 0.20631043906984 79.904 > 49 52 Br 0.92965142198679 0.58333333333333 0.20631043906984 79.904 > 49 53 Br 0.42965142198679 0.91666666666667 0.20631043906984 79.904 > 49 54 Br 0.92965142198679 0.91666666666667 0.20631043906984 79.904 > 49 55 Br 0.42965142198679 0.25000000000000 0.70631043906984 79.904 > 49 56 Br 0.92965142198679 0.25000000000000 0.70631043906984 79.904 > 49 57 Br 0.42965142198679 0.58333333333333 0.70631043906984 79.904 > 49 58 Br 0.92965142198679 0.58333333333333 0.70631043906984 79.904 > 49 59 Br 0.42965142198679 0.91666666666667 0.70631043906984 79.904 > 49 60 Br 0.92965142198679 0.91666666666667 0.70631043906984 79.904 > 49 61 Br 0.07034857801321 0.08333333333333 0.29368956093016 79.904 > 61 62 Br 0.57034857801321 0.08333333333333 0.29368956093016 79.904 > 61 63 Br 0.07034857801321 0.41666666666667 0.29368956093016 79.904 > 61 64 Br 0.57034857801321 0.41666666666667 0.29368956093016 79.904 > 61 65 Br 0.07034857801321 0.75000000000000 0.29368956093016 79.904 > 61 66 Br 0.57034857801321 0.75000000000000 0.29368956093016 79.904 > 61 67 Br 0.07034857801321 0.08333333333333 0.79368956093016 79.904 > 61 68 Br 0.57034857801321 0.08333333333333 0.79368956093016 79.904 > 61 69 Br 0.07034857801321 0.41666666666667 0.79368956093016 79.904 > 61 70 Br 0.57034857801321 0.41666666666667 0.79368956093016 79.904 > 61 71 Br 0.07034857801321 0.75000000000000 0.79368956093016 79.904 > 61 72 Br 0.57034857801321 0.75000000000000 0.79368956093016 79.904 > 61 73 Br 0.17965142198679 0.25000000000000 0.04368956093016 79.904 > 73 74 Br 0.67965142198679 0.25000000000000 0.04368956093016 79.904 > 73 75 Br 0.17965142198679 0.58333333333333 0.04368956093016 79.904 > 73 76 Br 0.67965142198679 0.58333333333333 0.04368956093016 79.904 > 73 77 Br 0.17965142198679 0.91666666666667 0.04368956093016 79.904 > 73 78 Br 0.67965142198679 0.91666666666667 0.04368956093016 79.904 > 73 79 Br 0.17965142198679 0.25000000000000 0.54368956093016 79.904 > 73 80 Br 0.67965142198679 0.25000000000000 0.54368956093016 79.904 > 73 81 Br 0.17965142198679 0.58333333333333 0.54368956093016 79.904 > 73 82 Br 0.67965142198679 0.58333333333333 0.54368956093016 79.904 > 73 83 Br 0.17965142198679 0.91666666666667 0.54368956093016 79.904 > 73 84 Br 0.67965142198679 0.91666666666667 0.54368956093016 79.904 > 73 85 Br 0.32034857801321 0.08333333333333 0.45631043906984 79.904 > 85 86 Br 0.82034857801321 0.08333333333333 0.45631043906984 79.904 > 85 87 Br 0.32034857801321 0.41666666666667 0.45631043906984 79.904 > 85 88 Br 0.82034857801321 0.41666666666667 0.45631043906984 79.904 > 85 89 Br 0.32034857801321 0.75000000000000 0.45631043906984 79.904 > 85 90 Br 0.82034857801321 0.75000000000000 0.45631043906984 79.904 > 85 91 Br 0.32034857801321 0.08333333333333 0.95631043906984 79.904 > 85 92 Br 0.82034857801321 0.08333333333333 0.95631043906984 79.904 > 85 93 Br 0.32034857801321 0.41666666666667 0.95631043906984 79.904 > 85 94 Br 0.82034857801321 0.41666666666667 0.95631043906984 79.904 > 85 95 Br 0.32034857801321 0.75000000000000 0.95631043906984 79.904 > 85 96 Br 0.82034857801321 0.75000000000000 0.95631043906984 79.904 > 85 97 Cl 0.49752449752724 0.25000000000000 0.42326315267889 35.453 > 97 98 Cl 0.99752449752724 0.25000000000000 0.42326315267889 35.453 > 97 99 Cl 0.49752449752724 0.58333333333333 0.42326315267889 35.453 > 97 100 Cl 0.99752449752724 0.58333333333333 0.42326315267889 35.453 > 97 101 Cl 0.49752449752724 0.91666666666667 0.42326315267889 35.453 > 97 102 Cl 0.99752449752724 0.91666666666667 0.42326315267889 35.453 > 97 103 Cl 0.49752449752724 0.25000000000000 0.92326315267889 35.453 > 97 104 Cl 0.99752449752724 0.25000000000000 0.92326315267889 35.453 > 97 105 Cl 0.49752449752724 0.58333333333333 0.92326315267889 35.453 > 97 106 Cl 0.99752449752724 0.58333333333333 0.92326315267889 35.453 > 97 107 Cl 0.49752449752724 0.91666666666667 0.92326315267889 35.453 > 97 108 Cl 0.99752449752724 0.91666666666667 0.92326315267889 35.453 > 97 109 Cl 0.00247550247276 0.08333333333333 0.07673684732111 35.453 > 109 110 Cl 0.50247550247276 0.08333333333333 0.07673684732111 35.453 > 109 111 Cl 0.00247550247276 0.41666666666667 0.07673684732111 35.453 > 109 112 Cl 0.50247550247276 0.41666666666667 0.07673684732111 35.453 > 109 113 Cl 0.00247550247276 0.75000000000000 0.07673684732111 35.453 > 109 114 Cl 0.50247550247276 0.75000000000000 0.07673684732111 35.453 > 109 115 Cl 0.00247550247276 0.08333333333333 0.57673684732111 35.453 > 109 116 Cl 0.50247550247276 0.08333333333333 0.57673684732111 35.453 > 109 117 Cl 0.00247550247276 0.41666666666667 0.57673684732111 35.453 > 109 118 Cl 0.50247550247276 0.41666666666667 0.57673684732111 35.453 > 109 119 Cl 0.00247550247276 0.75000000000000 0.57673684732111 35.453 > 109 120 Cl 0.50247550247276 0.75000000000000 0.57673684732111 35.453 > 109 121 Cl 0.24752449752724 0.25000000000000 0.32673684732111 35.453 > 121 122 Cl 0.74752449752724 0.25000000000000 0.32673684732111 35.453 > 121 123 Cl 0.24752449752724 0.58333333333333 0.32673684732111 35.453 > 121 124 Cl 0.74752449752724 0.58333333333333 0.32673684732111 35.453 > 121 125 Cl 0.24752449752724 0.91666666666667 0.32673684732111 35.453 > 121 126 Cl 0.74752449752724 0.91666666666667 0.32673684732111 35.453 > 121 127 Cl 0.24752449752724 0.25000000000000 0.82673684732111 35.453 > 121 128 Cl 0.74752449752724 0.25000000000000 0.82673684732111 35.453 > 121 129 Cl 0.24752449752724 0.58333333333333 0.82673684732111 35.453 > 121 130 Cl 0.74752449752724 0.58333333333333 0.82673684732111 35.453 > 121 131 Cl 0.24752449752724 0.91666666666667 0.82673684732111 35.453 > 121 132 Cl 0.74752449752724 0.91666666666667 0.82673684732111 35.453 > 121 133 Cl 0.25247550247276 0.08333333333333 0.17326315267889 35.453 > 133 134 Cl 0.75247550247276 0.08333333333333 0.17326315267889 35.453 > 133 135 Cl 0.25247550247276 0.41666666666667 0.17326315267889 35.453 > 133 136 Cl 0.75247550247276 0.41666666666667 0.17326315267889 35.453 > 133 137 Cl 0.25247550247276 0.75000000000000 0.17326315267889 35.453 > 133 138 Cl 0.75247550247276 0.75000000000000 0.17326315267889 35.453 > 133 139 Cl 0.25247550247276 0.08333333333333 0.67326315267889 35.453 > 133 140 Cl 0.75247550247276 0.08333333333333 0.67326315267889 35.453 > 133 141 Cl 0.25247550247276 0.41666666666667 0.67326315267889 35.453 > 133 142 Cl 0.75247550247276 0.41666666666667 0.67326315267889 35.453 > 133 143 Cl 0.25247550247276 0.75000000000000 0.67326315267889 35.453 > 133 144 Cl 0.75247550247276 0.75000000000000 0.67326315267889 35.453 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4075918 0.0000000 0.0000000 0.0000000 3.4007057 0.0000000 0.0000000 0.0000000 3.3953298 -------------------------- Born effective charges -------------------------- 1 Ba 2.6076760 0.0000000 0.0548872 0.0000000 2.6247524 0.0000000 0.0617103 0.0000000 2.5862696 2 Ba 2.6076760 0.0000000 0.0548872 0.0000000 2.6247524 0.0000000 0.0617103 0.0000000 2.5862696 3 Ba 2.6076760 0.0000000 -0.0548872 0.0000000 2.6247524 0.0000000 -0.0617103 0.0000000 2.5862696 4 Ba 2.6076760 0.0000000 -0.0548872 0.0000000 2.6247524 0.0000000 -0.0617103 0.0000000 2.5862696 5 Br -1.2548698 0.0000000 0.0799308 0.0000000 -1.1257366 0.0000000 0.0628796 0.0000000 -1.3805912 6 Br -1.2548698 0.0000000 0.0799308 0.0000000 -1.1257366 0.0000000 0.0628796 0.0000000 -1.3805912 7 Br -1.2548698 0.0000000 -0.0799308 0.0000000 -1.1257366 0.0000000 -0.0628796 0.0000000 -1.3805912 8 Br -1.2548698 0.0000000 -0.0799308 0.0000000 -1.1257366 0.0000000 -0.0628796 0.0000000 -1.3805912 9 Cl -1.3528062 0.0000000 0.0885167 0.0000000 -1.4990158 0.0000000 0.0391613 0.0000000 -1.2056784 10 Cl -1.3528062 0.0000000 0.0885167 0.0000000 -1.4990158 0.0000000 0.0391613 0.0000000 -1.2056784 11 Cl -1.3528062 0.0000000 -0.0885167 0.0000000 -1.4990158 0.0000000 -0.0391613 0.0000000 -1.2056784 12 Cl -1.3528062 0.0000000 -0.0885167 0.0000000 -1.4990158 0.0000000 -0.0391613 0.0000000 -1.2056784 ---------------------------------------------------------------------------- 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 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) 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 06:44:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:44:52]------------------------- 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 7.937161000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.929561470000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.019765900000001 Atomic positions (fractional): 1 Ba 0.77082152859246 0.75000000000000 0.09850868848625 137.327 2 Ba 0.22917847140754 0.25000000000000 0.90149131151375 137.327 3 Ba 0.27082152859246 0.75000000000000 0.40149131151375 137.327 4 Ba 0.72917847140754 0.25000000000000 0.59850868848625 137.327 5 Br 0.85930284397358 0.75000000000000 0.41262087813969 79.904 6 Br 0.14069715602642 0.25000000000000 0.58737912186031 79.904 7 Br 0.35930284397358 0.75000000000000 0.08737912186031 79.904 8 Br 0.64069715602642 0.25000000000000 0.91262087813969 79.904 9 Cl 0.99504899505448 0.75000000000000 0.84652630535778 35.453 10 Cl 0.00495100494552 0.25000000000000 0.15347369464222 35.453 11 Cl 0.49504899505448 0.75000000000000 0.65347369464222 35.453 12 Cl 0.50495100494552 0.25000000000000 0.34652630535778 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.874322000000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.788684410000004 0.000000000000000 c 0.000000000000000 0.000000000000000 20.039531800000002 Atomic positions (fractional): 1 Ba 0.38541076429623 0.25000000000000 0.04925434424312 137.327 > 1 2 Ba 0.88541076429623 0.25000000000000 0.04925434424312 137.327 > 1 3 Ba 0.38541076429623 0.58333333333333 0.04925434424312 137.327 > 1 4 Ba 0.88541076429623 0.58333333333333 0.04925434424312 137.327 > 1 5 Ba 0.38541076429623 0.91666666666667 0.04925434424312 137.327 > 1 6 Ba 0.88541076429623 0.91666666666667 0.04925434424312 137.327 > 1 7 Ba 0.38541076429623 0.25000000000000 0.54925434424312 137.327 > 1 8 Ba 0.88541076429623 0.25000000000000 0.54925434424312 137.327 > 1 9 Ba 0.38541076429623 0.58333333333333 0.54925434424312 137.327 > 1 10 Ba 0.88541076429623 0.58333333333333 0.54925434424312 137.327 > 1 11 Ba 0.38541076429623 0.91666666666667 0.54925434424312 137.327 > 1 12 Ba 0.88541076429623 0.91666666666667 0.54925434424312 137.327 > 1 13 Ba 0.11458923570377 0.08333333333333 0.45074565575688 137.327 > 13 14 Ba 0.61458923570377 0.08333333333333 0.45074565575688 137.327 > 13 15 Ba 0.11458923570377 0.41666666666667 0.45074565575688 137.327 > 13 16 Ba 0.61458923570377 0.41666666666667 0.45074565575688 137.327 > 13 17 Ba 0.11458923570377 0.75000000000000 0.45074565575688 137.327 > 13 18 Ba 0.61458923570377 0.75000000000000 0.45074565575688 137.327 > 13 19 Ba 0.11458923570377 0.08333333333333 0.95074565575688 137.327 > 13 20 Ba 0.61458923570377 0.08333333333333 0.95074565575688 137.327 > 13 21 Ba 0.11458923570377 0.41666666666667 0.95074565575688 137.327 > 13 22 Ba 0.61458923570377 0.41666666666667 0.95074565575688 137.327 > 13 23 Ba 0.11458923570377 0.75000000000000 0.95074565575688 137.327 > 13 24 Ba 0.61458923570377 0.75000000000000 0.95074565575688 137.327 > 13 25 Ba 0.13541076429623 0.25000000000000 0.20074565575688 137.327 > 25 26 Ba 0.63541076429623 0.25000000000000 0.20074565575688 137.327 > 25 27 Ba 0.13541076429623 0.58333333333333 0.20074565575688 137.327 > 25 28 Ba 0.63541076429623 0.58333333333333 0.20074565575688 137.327 > 25 29 Ba 0.13541076429623 0.91666666666667 0.20074565575688 137.327 > 25 30 Ba 0.63541076429623 0.91666666666667 0.20074565575688 137.327 > 25 31 Ba 0.13541076429623 0.25000000000000 0.70074565575688 137.327 > 25 32 Ba 0.63541076429623 0.25000000000000 0.70074565575688 137.327 > 25 33 Ba 0.13541076429623 0.58333333333333 0.70074565575688 137.327 > 25 34 Ba 0.63541076429623 0.58333333333333 0.70074565575688 137.327 > 25 35 Ba 0.13541076429623 0.91666666666667 0.70074565575688 137.327 > 25 36 Ba 0.63541076429623 0.91666666666667 0.70074565575688 137.327 > 25 37 Ba 0.36458923570377 0.08333333333333 0.29925434424312 137.327 > 37 38 Ba 0.86458923570377 0.08333333333333 0.29925434424312 137.327 > 37 39 Ba 0.36458923570377 0.41666666666667 0.29925434424312 137.327 > 37 40 Ba 0.86458923570377 0.41666666666667 0.29925434424312 137.327 > 37 41 Ba 0.36458923570377 0.75000000000000 0.29925434424312 137.327 > 37 42 Ba 0.86458923570377 0.75000000000000 0.29925434424312 137.327 > 37 43 Ba 0.36458923570377 0.08333333333333 0.79925434424312 137.327 > 37 44 Ba 0.86458923570377 0.08333333333333 0.79925434424312 137.327 > 37 45 Ba 0.36458923570377 0.41666666666667 0.79925434424312 137.327 > 37 46 Ba 0.86458923570377 0.41666666666667 0.79925434424312 137.327 > 37 47 Ba 0.36458923570377 0.75000000000000 0.79925434424312 137.327 > 37 48 Ba 0.86458923570377 0.75000000000000 0.79925434424312 137.327 > 37 49 Br 0.42965142198679 0.25000000000000 0.20631043906984 79.904 > 49 50 Br 0.92965142198679 0.25000000000000 0.20631043906984 79.904 > 49 51 Br 0.42965142198679 0.58333333333333 0.20631043906984 79.904 > 49 52 Br 0.92965142198679 0.58333333333333 0.20631043906984 79.904 > 49 53 Br 0.42965142198679 0.91666666666667 0.20631043906984 79.904 > 49 54 Br 0.92965142198679 0.91666666666667 0.20631043906984 79.904 > 49 55 Br 0.42965142198679 0.25000000000000 0.70631043906984 79.904 > 49 56 Br 0.92965142198679 0.25000000000000 0.70631043906984 79.904 > 49 57 Br 0.42965142198679 0.58333333333333 0.70631043906984 79.904 > 49 58 Br 0.92965142198679 0.58333333333333 0.70631043906984 79.904 > 49 59 Br 0.42965142198679 0.91666666666667 0.70631043906984 79.904 > 49 60 Br 0.92965142198679 0.91666666666667 0.70631043906984 79.904 > 49 61 Br 0.07034857801321 0.08333333333333 0.29368956093016 79.904 > 61 62 Br 0.57034857801321 0.08333333333333 0.29368956093016 79.904 > 61 63 Br 0.07034857801321 0.41666666666667 0.29368956093016 79.904 > 61 64 Br 0.57034857801321 0.41666666666667 0.29368956093016 79.904 > 61 65 Br 0.07034857801321 0.75000000000000 0.29368956093016 79.904 > 61 66 Br 0.57034857801321 0.75000000000000 0.29368956093016 79.904 > 61 67 Br 0.07034857801321 0.08333333333333 0.79368956093016 79.904 > 61 68 Br 0.57034857801321 0.08333333333333 0.79368956093016 79.904 > 61 69 Br 0.07034857801321 0.41666666666667 0.79368956093016 79.904 > 61 70 Br 0.57034857801321 0.41666666666667 0.79368956093016 79.904 > 61 71 Br 0.07034857801321 0.75000000000000 0.79368956093016 79.904 > 61 72 Br 0.57034857801321 0.75000000000000 0.79368956093016 79.904 > 61 73 Br 0.17965142198679 0.25000000000000 0.04368956093016 79.904 > 73 74 Br 0.67965142198679 0.25000000000000 0.04368956093016 79.904 > 73 75 Br 0.17965142198679 0.58333333333333 0.04368956093016 79.904 > 73 76 Br 0.67965142198679 0.58333333333333 0.04368956093016 79.904 > 73 77 Br 0.17965142198679 0.91666666666667 0.04368956093016 79.904 > 73 78 Br 0.67965142198679 0.91666666666667 0.04368956093016 79.904 > 73 79 Br 0.17965142198679 0.25000000000000 0.54368956093016 79.904 > 73 80 Br 0.67965142198679 0.25000000000000 0.54368956093016 79.904 > 73 81 Br 0.17965142198679 0.58333333333333 0.54368956093016 79.904 > 73 82 Br 0.67965142198679 0.58333333333333 0.54368956093016 79.904 > 73 83 Br 0.17965142198679 0.91666666666667 0.54368956093016 79.904 > 73 84 Br 0.67965142198679 0.91666666666667 0.54368956093016 79.904 > 73 85 Br 0.32034857801321 0.08333333333333 0.45631043906984 79.904 > 85 86 Br 0.82034857801321 0.08333333333333 0.45631043906984 79.904 > 85 87 Br 0.32034857801321 0.41666666666667 0.45631043906984 79.904 > 85 88 Br 0.82034857801321 0.41666666666667 0.45631043906984 79.904 > 85 89 Br 0.32034857801321 0.75000000000000 0.45631043906984 79.904 > 85 90 Br 0.82034857801321 0.75000000000000 0.45631043906984 79.904 > 85 91 Br 0.32034857801321 0.08333333333333 0.95631043906984 79.904 > 85 92 Br 0.82034857801321 0.08333333333333 0.95631043906984 79.904 > 85 93 Br 0.32034857801321 0.41666666666667 0.95631043906984 79.904 > 85 94 Br 0.82034857801321 0.41666666666667 0.95631043906984 79.904 > 85 95 Br 0.32034857801321 0.75000000000000 0.95631043906984 79.904 > 85 96 Br 0.82034857801321 0.75000000000000 0.95631043906984 79.904 > 85 97 Cl 0.49752449752724 0.25000000000000 0.42326315267889 35.453 > 97 98 Cl 0.99752449752724 0.25000000000000 0.42326315267889 35.453 > 97 99 Cl 0.49752449752724 0.58333333333333 0.42326315267889 35.453 > 97 100 Cl 0.99752449752724 0.58333333333333 0.42326315267889 35.453 > 97 101 Cl 0.49752449752724 0.91666666666667 0.42326315267889 35.453 > 97 102 Cl 0.99752449752724 0.91666666666667 0.42326315267889 35.453 > 97 103 Cl 0.49752449752724 0.25000000000000 0.92326315267889 35.453 > 97 104 Cl 0.99752449752724 0.25000000000000 0.92326315267889 35.453 > 97 105 Cl 0.49752449752724 0.58333333333333 0.92326315267889 35.453 > 97 106 Cl 0.99752449752724 0.58333333333333 0.92326315267889 35.453 > 97 107 Cl 0.49752449752724 0.91666666666667 0.92326315267889 35.453 > 97 108 Cl 0.99752449752724 0.91666666666667 0.92326315267889 35.453 > 97 109 Cl 0.00247550247276 0.08333333333333 0.07673684732111 35.453 > 109 110 Cl 0.50247550247276 0.08333333333333 0.07673684732111 35.453 > 109 111 Cl 0.00247550247276 0.41666666666667 0.07673684732111 35.453 > 109 112 Cl 0.50247550247276 0.41666666666667 0.07673684732111 35.453 > 109 113 Cl 0.00247550247276 0.75000000000000 0.07673684732111 35.453 > 109 114 Cl 0.50247550247276 0.75000000000000 0.07673684732111 35.453 > 109 115 Cl 0.00247550247276 0.08333333333333 0.57673684732111 35.453 > 109 116 Cl 0.50247550247276 0.08333333333333 0.57673684732111 35.453 > 109 117 Cl 0.00247550247276 0.41666666666667 0.57673684732111 35.453 > 109 118 Cl 0.50247550247276 0.41666666666667 0.57673684732111 35.453 > 109 119 Cl 0.00247550247276 0.75000000000000 0.57673684732111 35.453 > 109 120 Cl 0.50247550247276 0.75000000000000 0.57673684732111 35.453 > 109 121 Cl 0.24752449752724 0.25000000000000 0.32673684732111 35.453 > 121 122 Cl 0.74752449752724 0.25000000000000 0.32673684732111 35.453 > 121 123 Cl 0.24752449752724 0.58333333333333 0.32673684732111 35.453 > 121 124 Cl 0.74752449752724 0.58333333333333 0.32673684732111 35.453 > 121 125 Cl 0.24752449752724 0.91666666666667 0.32673684732111 35.453 > 121 126 Cl 0.74752449752724 0.91666666666667 0.32673684732111 35.453 > 121 127 Cl 0.24752449752724 0.25000000000000 0.82673684732111 35.453 > 121 128 Cl 0.74752449752724 0.25000000000000 0.82673684732111 35.453 > 121 129 Cl 0.24752449752724 0.58333333333333 0.82673684732111 35.453 > 121 130 Cl 0.74752449752724 0.58333333333333 0.82673684732111 35.453 > 121 131 Cl 0.24752449752724 0.91666666666667 0.82673684732111 35.453 > 121 132 Cl 0.74752449752724 0.91666666666667 0.82673684732111 35.453 > 121 133 Cl 0.25247550247276 0.08333333333333 0.17326315267889 35.453 > 133 134 Cl 0.75247550247276 0.08333333333333 0.17326315267889 35.453 > 133 135 Cl 0.25247550247276 0.41666666666667 0.17326315267889 35.453 > 133 136 Cl 0.75247550247276 0.41666666666667 0.17326315267889 35.453 > 133 137 Cl 0.25247550247276 0.75000000000000 0.17326315267889 35.453 > 133 138 Cl 0.75247550247276 0.75000000000000 0.17326315267889 35.453 > 133 139 Cl 0.25247550247276 0.08333333333333 0.67326315267889 35.453 > 133 140 Cl 0.75247550247276 0.08333333333333 0.67326315267889 35.453 > 133 141 Cl 0.25247550247276 0.41666666666667 0.67326315267889 35.453 > 133 142 Cl 0.75247550247276 0.41666666666667 0.67326315267889 35.453 > 133 143 Cl 0.25247550247276 0.75000000000000 0.67326315267889 35.453 > 133 144 Cl 0.75247550247276 0.75000000000000 0.67326315267889 35.453 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4075918 0.0000000 0.0000000 0.0000000 3.4007057 0.0000000 0.0000000 0.0000000 3.3953298 -------------------------- Born effective charges -------------------------- 1 Ba 2.6076760 0.0000000 0.0548872 0.0000000 2.6247524 0.0000000 0.0617103 0.0000000 2.5862696 2 Ba 2.6076760 0.0000000 0.0548872 0.0000000 2.6247524 0.0000000 0.0617103 0.0000000 2.5862696 3 Ba 2.6076760 0.0000000 -0.0548872 0.0000000 2.6247524 0.0000000 -0.0617103 0.0000000 2.5862696 4 Ba 2.6076760 0.0000000 -0.0548872 0.0000000 2.6247524 0.0000000 -0.0617103 0.0000000 2.5862696 5 Br -1.2548698 0.0000000 0.0799308 0.0000000 -1.1257366 0.0000000 0.0628796 0.0000000 -1.3805912 6 Br -1.2548698 0.0000000 0.0799308 0.0000000 -1.1257366 0.0000000 0.0628796 0.0000000 -1.3805912 7 Br -1.2548698 0.0000000 -0.0799308 0.0000000 -1.1257366 0.0000000 -0.0628796 0.0000000 -1.3805912 8 Br -1.2548698 0.0000000 -0.0799308 0.0000000 -1.1257366 0.0000000 -0.0628796 0.0000000 -1.3805912 9 Cl -1.3528062 0.0000000 0.0885167 0.0000000 -1.4990158 0.0000000 0.0391613 0.0000000 -1.2056784 10 Cl -1.3528062 0.0000000 0.0885167 0.0000000 -1.4990158 0.0000000 0.0391613 0.0000000 -1.2056784 11 Cl -1.3528062 0.0000000 -0.0885167 0.0000000 -1.4990158 0.0000000 -0.0391613 0.0000000 -1.2056784 12 Cl -1.3528062 0.0000000 -0.0885167 0.0000000 -1.4990158 0.0000000 -0.0391613 0.0000000 -1.2056784 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 10 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: 0.57, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 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 0.570 ( 0.000 0.000 0.000) 0.000 0.684 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.567 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.161 ( 7.313 0.000 0.000) 7.313 0.351 ( 16.131 0.000 0.000) 16.131 0.529 ( 22.086 0.000 0.000) 22.086 0.735 ( 13.742 0.000 0.000) 13.742 0.756 ( 6.193 0.000 0.000) 6.193 1.188 ( -6.023 0.000 0.000) 6.023 1.342 ( -1.451 0.000 0.000) 1.451 1.612 ( -3.596 0.000 0.000) 3.596 1.738 ( -3.604 0.000 0.000) 3.604 2.112 ( -11.518 0.000 0.000) 11.518 2.321 ( -2.424 0.000 0.000) 2.424 2.742 ( -9.538 0.000 0.000) 9.538 2.774 ( -2.438 0.000 0.000) 2.438 2.812 ( -1.385 0.000 0.000) 1.385 2.867 ( -5.922 0.000 0.000) 5.922 2.937 ( -4.747 0.000 0.000) 4.747 3.019 ( 0.429 0.000 0.000) 0.429 3.156 ( 4.172 0.000 0.000) 4.172 3.174 ( 3.906 0.000 0.000) 3.906 3.271 ( 0.816 0.000 0.000) 0.816 3.486 ( 0.311 0.000 0.000) 0.311 3.517 ( 3.641 0.000 0.000) 3.641 3.705 ( 8.098 0.000 0.000) 8.098 3.713 ( 1.278 0.000 0.000) 1.278 3.777 ( 6.059 0.000 0.000) 6.059 3.869 ( 4.436 0.000 0.000) 4.436 3.932 ( 0.335 0.000 0.000) 0.335 4.018 ( -1.004 0.000 0.000) 1.004 4.110 ( -7.782 0.000 0.000) 7.782 4.220 ( 0.376 0.000 0.000) 0.376 4.254 ( -0.211 0.000 0.000) 0.211 4.494 ( -0.026 0.000 0.000) 0.026 4.539 ( -1.575 0.000 0.000) 1.575 4.629 ( -4.297 0.000 0.000) 4.297 5.035 ( 9.157 0.000 0.000) 9.157 5.626 ( -2.470 0.000 0.000) 2.470 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 7.860 0.000 0.000) 7.860 0.663 ( 13.155 0.000 0.000) 13.155 0.721 ( -6.148 0.000 0.000) 6.148 0.891 ( 4.777 0.000 0.000) 4.777 1.066 ( 16.425 0.000 0.000) 16.425 1.247 ( 14.169 0.000 0.000) 14.169 1.310 ( -0.634 0.000 0.000) 0.634 1.504 ( -6.417 0.000 0.000) 6.417 1.633 ( -6.252 0.000 0.000) 6.252 1.858 ( -11.428 0.000 0.000) 11.428 2.210 ( -6.090 0.000 0.000) 6.090 2.455 ( -15.489 0.000 0.000) 15.489 2.773 ( 1.622 0.000 0.000) 1.622 2.786 ( -0.688 0.000 0.000) 0.688 2.810 ( -0.729 0.000 0.000) 0.729 2.847 ( -3.587 0.000 0.000) 3.587 3.042 ( 2.181 0.000 0.000) 2.181 3.188 ( -2.188 0.000 0.000) 2.188 3.232 ( 2.909 0.000 0.000) 2.909 3.285 ( 0.261 0.000 0.000) 0.261 3.537 ( 3.817 0.000 0.000) 3.817 3.594 ( 2.523 0.000 0.000) 2.523 3.724 ( 0.718 0.000 0.000) 0.718 3.833 ( 4.171 0.000 0.000) 4.171 3.891 ( 3.382 0.000 0.000) 3.382 3.927 ( -8.088 0.000 0.000) 8.088 3.943 ( 0.755 0.000 0.000) 0.755 3.991 ( -1.390 0.000 0.000) 1.390 4.052 ( 11.343 0.000 0.000) 11.343 4.229 ( 0.491 0.000 0.000) 0.491 4.248 ( -0.366 0.000 0.000) 0.366 4.487 ( -4.093 0.000 0.000) 4.093 4.506 ( -3.763 0.000 0.000) 3.763 4.516 ( -0.695 0.000 0.000) 0.695 5.239 ( 9.524 0.000 0.000) 9.524 5.549 ( -4.927 0.000 0.000) 4.927 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -10.691 0.000 0.000) 10.691 0.510 ( 10.691 0.000 0.000) 10.691 0.878 ( -6.371 0.000 0.000) 6.371 0.878 ( 6.371 0.000 0.000) 6.371 1.365 ( -5.796 0.000 0.000) 5.796 1.365 ( 5.796 0.000 0.000) 5.796 1.371 ( -10.344 0.000 0.000) 10.344 1.371 ( 10.344 0.000 0.000) 10.344 1.630 ( -10.547 0.000 0.000) 10.547 1.630 ( 10.547 0.000 0.000) 10.547 2.194 ( -6.702 0.000 0.000) 6.702 2.194 ( 6.702 0.000 0.000) 6.702 2.793 ( -1.456 0.000 0.000) 1.456 2.793 ( 1.456 0.000 0.000) 1.456 2.800 ( -0.687 0.000 0.000) 0.687 2.800 ( 0.687 0.000 0.000) 0.687 3.114 ( -4.191 0.000 0.000) 4.191 3.114 ( 4.191 0.000 0.000) 4.191 3.276 ( -1.234 0.000 0.000) 1.234 3.276 ( 1.234 0.000 0.000) 1.234 3.605 ( -1.599 0.000 0.000) 1.599 3.605 ( 1.599 0.000 0.000) 1.599 3.774 ( -4.758 0.000 0.000) 4.758 3.774 ( 4.758 0.000 0.000) 4.758 3.908 ( -1.542 0.000 0.000) 1.542 3.908 ( 1.542 0.000 0.000) 1.542 3.964 ( -1.196 0.000 0.000) 1.196 3.964 ( 1.196 0.000 0.000) 1.196 4.239 ( -0.458 0.000 0.000) 0.458 4.239 ( 0.458 0.000 0.000) 0.458 4.293 ( -10.922 0.000 0.000) 10.922 4.293 ( 10.922 0.000 0.000) 10.922 4.505 ( -0.419 0.000 0.000) 0.419 4.505 ( 0.419 0.000 0.000) 0.419 5.419 ( -7.432 0.000 0.000) 7.432 5.419 ( 7.432 0.000 0.000) 7.432 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.196 ( 0.000 11.620 0.000) 11.620 0.340 ( 0.000 16.413 0.000) 16.413 0.529 ( 0.000 24.944 0.000) 24.944 0.720 ( 0.000 13.323 0.000) 13.323 0.853 ( 0.000 14.522 0.000) 14.522 1.353 ( 0.000 7.778 0.000) 7.778 1.452 ( 0.000 -5.514 0.000) 5.514 1.514 ( 0.000 13.961 0.000) 13.961 1.903 ( 0.000 14.802 0.000) 14.802 2.219 ( 0.000 -3.456 0.000) 3.456 2.306 ( 0.000 -2.408 0.000) 2.408 2.707 ( 0.000 -7.836 0.000) 7.836 2.780 ( 0.000 -10.548 0.000) 10.548 2.810 ( 0.000 -1.108 0.000) 1.108 2.823 ( 0.000 -4.664 0.000) 4.664 3.008 ( 0.000 3.870 0.000) 3.870 3.082 ( 0.000 -2.638 0.000) 2.638 3.179 ( 0.000 -12.913 0.000) 12.913 3.212 ( 0.000 8.712 0.000) 8.712 3.257 ( 0.000 -0.271 0.000) 0.271 3.310 ( 0.000 1.024 0.000) 1.024 3.454 ( 0.000 -1.661 0.000) 1.661 3.590 ( 0.000 0.092 0.000) 0.092 3.677 ( 0.000 7.981 0.000) 7.981 3.722 ( 0.000 -0.153 0.000) 0.153 3.784 ( 0.000 -4.376 0.000) 4.376 3.962 ( 0.000 -5.679 0.000) 5.679 3.982 ( 0.000 -4.855 0.000) 4.855 4.240 ( 0.000 -1.649 0.000) 1.649 4.241 ( 0.000 2.167 0.000) 2.167 4.248 ( 0.000 3.021 0.000) 3.021 4.487 ( 0.000 -0.690 0.000) 0.690 4.586 ( 0.000 1.839 0.000) 1.839 4.896 ( 0.000 -1.983 0.000) 1.983 4.958 ( 0.000 0.481 0.000) 0.481 5.503 ( 0.000 -3.139 0.000) 3.139 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 6.553 10.299 0.000) 12.207 0.430 ( 10.213 9.389 0.000) 13.873 0.675 ( 1.016 4.510 0.000) 4.623 0.746 ( 13.147 15.940 0.000) 20.663 1.045 ( 12.473 16.969 0.000) 21.060 1.224 ( -5.674 4.014 0.000) 6.950 1.482 ( -2.916 12.483 0.000) 12.819 1.549 ( 3.010 -2.918 0.000) 4.192 1.781 ( -9.728 5.633 0.000) 11.241 2.073 ( -11.586 -3.676 0.000) 12.155 2.357 ( 1.531 3.991 0.000) 4.275 2.642 ( -6.806 -6.829 0.000) 9.642 2.743 ( -3.293 -2.421 0.000) 4.087 2.806 ( 0.158 -0.493 0.000) 0.518 2.844 ( 2.884 -7.288 0.000) 7.838 2.928 ( -7.093 2.994 0.000) 7.699 3.067 ( -1.372 -5.492 0.000) 5.661 3.130 ( 3.720 -3.854 0.000) 5.357 3.170 ( -3.342 7.715 0.000) 8.407 3.274 ( 0.590 0.266 0.000) 0.647 3.426 ( 4.024 -4.407 0.000) 5.968 3.475 ( 2.204 -3.385 0.000) 4.039 3.697 ( 7.452 -0.890 0.000) 7.505 3.697 ( 0.988 2.205 0.000) 2.416 3.763 ( 3.672 1.183 0.000) 3.858 3.817 ( 3.922 -4.587 0.000) 6.036 3.944 ( -1.927 -5.339 0.000) 5.677 4.032 ( 2.764 -1.747 0.000) 3.270 4.176 ( -4.641 4.403 0.000) 6.397 4.238 ( -0.284 -0.198 0.000) 0.346 4.259 ( 0.604 2.771 0.000) 2.836 4.483 ( -0.335 -1.208 0.000) 1.254 4.557 ( -1.691 1.796 0.000) 2.467 4.748 ( -11.203 7.264 0.000) 13.352 5.000 ( 8.159 -3.246 0.000) 8.781 5.532 ( -0.503 -6.605 0.000) 6.624 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 7.045 9.548 0.000) 11.866 0.682 ( 11.293 3.387 0.000) 11.790 0.783 ( 7.687 -3.371 0.000) 8.394 0.803 ( -6.963 6.222 0.000) 9.338 1.280 ( 7.147 13.978 0.000) 15.699 1.314 ( 13.005 5.303 0.000) 14.044 1.415 ( -1.228 8.519 0.000) 8.607 1.526 ( -9.413 2.600 0.000) 9.766 1.590 ( -2.424 -2.539 0.000) 3.510 1.832 ( -9.945 -2.001 0.000) 10.144 2.305 ( -5.045 9.193 0.000) 10.486 2.430 ( -11.657 -1.125 0.000) 11.711 2.721 ( 0.735 -2.311 0.000) 2.425 2.809 ( -3.968 1.085 0.000) 4.113 2.841 ( 2.646 3.239 0.000) 4.183 2.906 ( 2.768 -0.823 0.000) 2.888 3.054 ( -1.754 2.863 0.000) 3.358 3.153 ( -1.738 -3.669 0.000) 4.060 3.157 ( 3.111 -4.980 0.000) 5.872 3.265 ( -1.107 -1.422 0.000) 1.802 3.485 ( 2.095 -4.816 0.000) 5.252 3.523 ( 1.357 -5.907 0.000) 6.061 3.722 ( 1.564 1.199 0.000) 1.971 3.809 ( 3.411 -2.202 0.000) 4.060 3.831 ( 2.257 -1.400 0.000) 2.656 3.866 ( -4.599 -3.507 0.000) 5.783 3.977 ( 8.513 -5.116 0.000) 9.932 4.070 ( 0.925 1.283 0.000) 1.582 4.106 ( -0.935 6.775 0.000) 6.839 4.221 ( -1.521 0.999 0.000) 1.820 4.280 ( 1.723 3.013 0.000) 3.471 4.464 ( -2.480 -2.325 0.000) 3.399 4.532 ( -0.772 1.600 0.000) 1.777 4.567 ( -5.784 4.905 0.000) 7.584 5.185 ( 8.758 -5.018 0.000) 10.094 5.475 ( -4.507 -6.393 0.000) 7.822 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -9.088 7.832 0.000) 11.997 0.594 ( 9.088 7.832 0.000) 11.997 0.874 ( -2.507 -0.620 0.000) 2.582 0.874 ( 2.507 -0.620 0.000) 2.582 1.330 ( -4.943 1.273 0.000) 5.104 1.330 ( 4.943 1.273 0.000) 5.104 1.481 ( -1.752 4.346 0.000) 4.686 1.481 ( 1.752 4.346 0.000) 4.686 1.650 ( -8.297 2.716 0.000) 8.731 1.650 ( 8.297 2.716 0.000) 8.731 2.255 ( -2.751 6.906 0.000) 7.433 2.255 ( 2.751 6.906 0.000) 7.433 2.748 ( -1.929 -1.194 0.000) 2.269 2.748 ( 1.929 -1.194 0.000) 2.269 2.904 ( -2.733 6.042 0.000) 6.631 2.904 ( 2.733 6.042 0.000) 6.631 3.081 ( -4.032 -3.082 0.000) 5.075 3.081 ( 4.032 -3.082 0.000) 5.075 3.228 ( -2.740 -3.990 0.000) 4.840 3.228 ( 2.740 -3.990 0.000) 4.840 3.521 ( -1.231 -6.665 0.000) 6.778 3.521 ( 1.231 -6.665 0.000) 6.778 3.772 ( -3.496 -0.048 0.000) 3.496 3.772 ( 3.496 -0.048 0.000) 3.496 3.850 ( -0.473 -2.412 0.000) 2.458 3.850 ( 0.473 -2.412 0.000) 2.458 4.071 ( -0.914 1.173 0.000) 1.487 4.071 ( 0.914 1.173 0.000) 1.487 4.163 ( -4.269 0.228 0.000) 4.275 4.163 ( 4.269 0.228 0.000) 4.275 4.355 ( -5.704 1.766 0.000) 5.971 4.355 ( 5.704 1.766 0.000) 5.971 4.523 ( -0.012 2.028 0.000) 2.028 4.523 ( 0.012 2.028 0.000) 2.028 5.353 ( -7.038 -6.024 0.000) 9.264 5.353 ( 7.038 -6.024 0.000) 9.264 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 14.266 0.000) 14.266 0.659 ( 0.000 14.854 0.000) 14.854 0.993 ( 0.000 20.492 0.000) 20.492 1.045 ( 0.000 17.497 0.000) 17.497 1.181 ( 0.000 16.007 0.000) 16.007 1.401 ( 0.000 0.395 0.000) 0.395 1.572 ( 0.000 12.953 0.000) 12.953 1.853 ( 0.000 17.857 0.000) 17.857 2.115 ( 0.000 -6.188 0.000) 6.188 2.186 ( 0.000 11.481 0.000) 11.481 2.233 ( 0.000 -4.763 0.000) 4.763 2.551 ( 0.000 -7.474 0.000) 7.474 2.605 ( 0.000 -5.766 0.000) 5.766 2.706 ( 0.000 -6.105 0.000) 6.105 2.759 ( 0.000 -5.063 0.000) 5.063 2.937 ( 0.000 -9.253 0.000) 9.253 3.021 ( 0.000 -3.128 0.000) 3.128 3.053 ( 0.000 0.927 0.000) 0.927 3.252 ( 0.000 -0.240 0.000) 0.240 3.293 ( 0.000 -1.063 0.000) 1.063 3.383 ( 0.000 5.672 0.000) 5.672 3.433 ( 0.000 -0.554 0.000) 0.554 3.579 ( 0.000 -1.301 0.000) 1.301 3.669 ( 0.000 -6.646 0.000) 6.646 3.670 ( 0.000 -2.586 0.000) 2.586 3.822 ( 0.000 -7.656 0.000) 7.656 3.848 ( 0.000 6.527 0.000) 6.527 3.887 ( 0.000 -3.119 0.000) 3.119 4.193 ( 0.000 -2.699 0.000) 2.699 4.285 ( 0.000 1.793 0.000) 1.793 4.289 ( 0.000 0.914 0.000) 0.914 4.469 ( 0.000 -1.081 0.000) 1.081 4.635 ( 0.000 2.633 0.000) 2.633 4.844 ( 0.000 -2.915 0.000) 2.915 4.961 ( 0.000 -0.404 0.000) 0.404 5.409 ( 0.000 -6.040 0.000) 6.040 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 4.623 12.899 0.000) 13.702 0.668 ( 2.464 12.663 0.000) 12.901 0.891 ( -6.477 14.873 0.000) 16.222 1.078 ( 3.403 16.075 0.000) 16.432 1.308 ( -3.552 3.481 0.000) 4.974 1.369 ( 9.841 13.282 0.000) 16.531 1.614 ( 1.794 8.368 0.000) 8.558 1.777 ( -6.955 14.623 0.000) 16.192 1.868 ( -15.608 2.510 0.000) 15.809 1.982 ( -9.696 -4.041 0.000) 10.504 2.480 ( 8.674 6.411 0.000) 10.786 2.524 ( -2.090 -3.899 0.000) 4.424 2.641 ( 2.565 -5.070 0.000) 5.682 2.778 ( 1.265 -1.172 0.000) 1.725 2.779 ( 4.936 -2.562 0.000) 5.562 2.875 ( -1.208 -10.192 0.000) 10.263 2.953 ( -5.636 -0.716 0.000) 5.682 3.054 ( 0.749 -2.620 0.000) 2.725 3.278 ( 0.723 -0.043 0.000) 0.725 3.313 ( -1.880 2.275 0.000) 2.951 3.370 ( 0.575 0.710 0.000) 0.914 3.403 ( -1.651 -3.453 0.000) 3.828 3.664 ( 5.783 -2.495 0.000) 6.298 3.696 ( 2.162 -1.542 0.000) 2.656 3.706 ( 4.165 -5.897 0.000) 7.219 3.825 ( 0.060 -6.005 0.000) 6.006 3.839 ( -0.587 4.292 0.000) 4.332 3.936 ( 3.191 -4.498 0.000) 5.515 4.217 ( 2.143 -2.185 0.000) 3.061 4.252 ( -2.219 2.681 0.000) 3.480 4.298 ( 0.425 0.878 0.000) 0.976 4.452 ( -1.567 -1.773 0.000) 2.367 4.607 ( -1.799 2.799 0.000) 3.327 4.845 ( -8.987 2.527 0.000) 9.336 4.917 ( 5.849 -4.601 0.000) 7.441 5.397 ( -1.729 -6.955 0.000) 7.167 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 4.910 8.389 0.000) 9.720 0.781 ( 7.197 5.579 0.000) 9.106 0.856 ( 2.623 10.656 0.000) 10.974 0.970 ( -9.377 9.899 0.000) 13.635 1.392 ( 5.566 2.700 0.000) 6.187 1.484 ( -1.071 2.642 0.000) 2.851 1.517 ( -10.162 -2.002 0.000) 10.358 1.576 ( -9.312 5.826 0.000) 10.984 1.706 ( 1.941 12.029 0.000) 12.185 1.849 ( -2.329 6.900 0.000) 7.282 2.467 ( -2.305 5.539 0.000) 6.000 2.546 ( -2.014 12.933 0.000) 13.089 2.672 ( 1.464 -2.650 0.000) 3.027 2.821 ( -4.371 -0.050 0.000) 4.371 2.836 ( 5.382 -5.408 0.000) 7.629 2.909 ( 5.205 2.198 0.000) 5.650 2.965 ( 6.639 -6.496 0.000) 9.288 3.049 ( -2.049 -5.668 0.000) 6.027 3.222 ( -5.245 6.091 0.000) 8.039 3.243 ( -3.120 -0.603 0.000) 3.178 3.385 ( 0.217 -4.307 0.000) 4.313 3.390 ( -0.234 -6.427 0.000) 6.431 3.742 ( 1.768 -0.230 0.000) 1.783 3.747 ( 2.835 -3.895 0.000) 4.818 3.806 ( -0.363 -2.389 0.000) 2.417 3.824 ( -0.798 0.581 0.000) 0.987 3.859 ( 6.603 -6.047 0.000) 8.953 3.981 ( 0.868 -6.073 0.000) 6.135 4.222 ( -0.020 4.041 0.000) 4.041 4.263 ( 1.461 0.136 0.000) 1.468 4.311 ( 0.895 -0.045 0.000) 0.897 4.403 ( -3.062 -3.125 0.000) 4.375 4.579 ( -0.766 2.723 0.000) 2.828 4.666 ( -6.742 4.245 0.000) 7.967 5.058 ( 7.140 -6.934 0.000) 9.953 5.327 ( -4.783 -7.688 0.000) 9.055 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -8.045 5.185 0.000) 9.571 0.759 ( 8.045 5.185 0.000) 9.571 0.911 ( -0.382 7.232 0.000) 7.242 0.911 ( 0.382 7.232 0.000) 7.242 1.358 ( -2.045 0.407 0.000) 2.085 1.358 ( 2.045 0.407 0.000) 2.085 1.507 ( -1.963 -0.834 0.000) 2.133 1.507 ( 1.963 -0.834 0.000) 2.133 1.792 ( -4.408 11.050 0.000) 11.897 1.792 ( 4.408 11.050 0.000) 11.897 2.474 ( -2.993 13.436 0.000) 13.765 2.474 ( 2.993 13.436 0.000) 13.765 2.729 ( -3.784 -1.091 0.000) 3.939 2.729 ( 3.784 -1.091 0.000) 3.939 2.962 ( -5.718 -6.309 0.000) 8.514 2.962 ( 5.718 -6.309 0.000) 8.514 3.022 ( -3.568 1.638 0.000) 3.926 3.022 ( 3.568 1.638 0.000) 3.926 3.174 ( -2.553 0.381 0.000) 2.582 3.174 ( 2.553 0.381 0.000) 2.582 3.385 ( -0.069 -5.958 0.000) 5.958 3.385 ( 0.069 -5.958 0.000) 5.958 3.768 ( -0.813 -0.897 0.000) 1.210 3.768 ( 0.813 -0.897 0.000) 1.210 3.806 ( -1.008 -1.955 0.000) 2.199 3.806 ( 1.008 -1.955 0.000) 2.199 3.966 ( -2.732 -6.808 0.000) 7.336 3.966 ( 2.732 -6.808 0.000) 7.336 4.253 ( -2.184 3.726 0.000) 4.319 4.253 ( 2.184 3.726 0.000) 4.319 4.341 ( -2.182 -2.632 0.000) 3.418 4.341 ( 2.182 -2.632 0.000) 3.418 4.583 ( -1.529 3.311 0.000) 3.647 4.583 ( 1.529 3.311 0.000) 3.647 5.205 ( -6.631 -7.891 0.000) 10.307 5.205 ( 6.631 -7.891 0.000) 10.307 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.000 14.154 0.000) 14.154 0.940 ( 0.000 12.979 0.000) 12.979 1.358 ( 0.000 15.511 0.000) 15.511 1.399 ( 0.000 16.906 0.000) 16.906 1.431 ( 0.000 6.761 0.000) 6.761 1.460 ( 0.000 5.050 0.000) 5.050 1.806 ( 0.000 6.595 0.000) 6.595 2.017 ( 0.000 -2.002 0.000) 2.002 2.139 ( 0.000 -2.399 0.000) 2.399 2.176 ( 0.000 12.226 0.000) 12.226 2.309 ( 0.000 1.168 0.000) 1.168 2.407 ( 0.000 -6.414 0.000) 6.414 2.574 ( 0.000 1.234 0.000) 1.234 2.589 ( 0.000 -9.299 0.000) 9.299 2.619 ( 0.000 -0.869 0.000) 0.869 2.849 ( 0.000 -0.772 0.000) 0.772 2.949 ( 0.000 -4.080 0.000) 4.080 3.073 ( 0.000 1.266 0.000) 1.266 3.212 ( 0.000 -6.326 0.000) 6.326 3.240 ( 0.000 -1.287 0.000) 1.287 3.414 ( 0.000 -1.556 0.000) 1.556 3.486 ( 0.000 4.400 0.000) 4.400 3.517 ( 0.000 -6.155 0.000) 6.155 3.549 ( 0.000 -3.146 0.000) 3.146 3.615 ( 0.000 -2.606 0.000) 2.606 3.676 ( 0.000 -6.248 0.000) 6.248 3.893 ( 0.000 3.504 0.000) 3.504 3.950 ( 0.000 3.549 0.000) 3.549 4.144 ( 0.000 -1.754 0.000) 1.754 4.292 ( 0.000 -0.384 0.000) 0.384 4.307 ( 0.000 0.333 0.000) 0.333 4.442 ( 0.000 -1.632 0.000) 1.632 4.678 ( 0.000 1.476 0.000) 1.476 4.786 ( 0.000 -2.705 0.000) 2.705 4.943 ( 0.000 -1.133 0.000) 1.133 5.263 ( 0.000 -8.075 0.000) 8.075 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 2.388 13.273 0.000) 13.486 0.914 ( -1.691 11.384 0.000) 11.509 1.216 ( -8.662 16.113 0.000) 18.294 1.356 ( -8.582 7.267 0.000) 11.246 1.413 ( 3.744 10.766 0.000) 11.399 1.508 ( -0.374 -0.266 0.000) 0.459 1.723 ( -9.447 -0.625 0.000) 9.468 1.888 ( -12.365 -1.423 0.000) 12.447 1.973 ( -4.350 9.621 0.000) 10.558 2.098 ( -1.411 12.941 0.000) 13.017 2.489 ( 7.408 -3.071 0.000) 8.019 2.514 ( 6.167 2.418 0.000) 6.624 2.585 ( 1.475 -7.021 0.000) 7.174 2.689 ( 9.290 -1.733 0.000) 9.450 2.707 ( 6.654 -3.438 0.000) 7.490 2.833 ( -1.042 3.531 0.000) 3.682 2.906 ( -3.540 -3.564 0.000) 5.023 3.034 ( -2.660 0.062 0.000) 2.660 3.229 ( 0.967 -7.008 0.000) 7.074 3.268 ( 1.712 -1.149 0.000) 2.062 3.340 ( -5.237 -2.472 0.000) 5.791 3.459 ( -2.475 4.782 0.000) 5.385 3.566 ( 3.531 -6.465 0.000) 7.366 3.617 ( 5.882 -3.031 0.000) 6.617 3.649 ( 2.719 -2.920 0.000) 3.990 3.720 ( 3.142 -4.041 0.000) 5.119 3.882 ( -1.220 2.079 0.000) 2.411 3.941 ( -0.934 2.998 0.000) 3.140 4.165 ( 2.049 -2.309 0.000) 3.087 4.277 ( -1.160 -0.057 0.000) 1.161 4.304 ( -0.242 -0.038 0.000) 0.245 4.412 ( -2.563 -2.214 0.000) 3.387 4.656 ( -1.616 1.794 0.000) 2.414 4.826 ( 3.430 -4.148 0.000) 5.382 4.869 ( -6.169 0.370 0.000) 6.180 5.244 ( -2.108 -8.089 0.000) 8.359 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -1.765 8.993 0.000) 9.164 0.893 ( -0.759 5.294 0.000) 5.348 1.133 ( 0.431 14.736 0.000) 14.742 1.144 ( -9.064 5.313 0.000) 10.506 1.419 ( -6.623 -6.502 0.000) 9.281 1.464 ( -2.668 3.937 0.000) 4.756 1.517 ( -4.752 3.891 0.000) 6.141 1.629 ( -9.600 0.751 0.000) 9.629 1.974 ( 2.796 13.432 0.000) 13.720 2.097 ( -0.396 14.646 0.000) 14.651 2.599 ( 3.890 -3.543 0.000) 5.262 2.619 ( 4.044 6.568 0.000) 7.714 2.654 ( 5.285 -9.083 0.000) 10.509 2.803 ( -1.590 7.875 0.000) 8.034 2.809 ( -1.888 0.228 0.000) 1.902 2.838 ( 0.186 -8.186 0.000) 8.188 2.904 ( 8.759 -0.508 0.000) 8.774 2.999 ( 0.331 -0.773 0.000) 0.841 3.235 ( -0.522 -5.281 0.000) 5.307 3.238 ( -3.398 -0.812 0.000) 3.494 3.296 ( 0.703 -1.536 0.000) 1.689 3.388 ( -3.988 4.775 0.000) 6.221 3.645 ( 3.533 -5.611 0.000) 6.631 3.700 ( 1.577 -3.642 0.000) 3.969 3.752 ( 6.160 -3.734 0.000) 7.203 3.773 ( 1.588 -1.338 0.000) 2.076 3.837 ( -2.708 0.897 0.000) 2.853 3.913 ( -1.761 -0.106 0.000) 1.764 4.221 ( 2.887 -3.123 0.000) 4.253 4.261 ( 0.072 -0.114 0.000) 0.134 4.295 ( -0.662 -0.912 0.000) 1.127 4.350 ( -3.111 -2.401 0.000) 3.930 4.628 ( -0.669 2.016 0.000) 2.125 4.730 ( -6.075 2.293 0.000) 6.493 4.921 ( 5.459 -6.377 0.000) 8.394 5.169 ( -4.942 -7.941 0.000) 9.354 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -4.720 2.575 0.000) 5.377 0.818 ( 4.720 2.575 0.000) 5.377 1.103 ( -3.738 6.879 0.000) 7.829 1.103 ( 3.738 6.879 0.000) 7.829 1.357 ( -2.642 1.743 0.000) 3.165 1.357 ( 2.642 1.743 0.000) 3.165 1.518 ( -1.853 2.897 0.000) 3.439 1.518 ( 1.853 2.897 0.000) 3.439 2.051 ( -3.672 13.665 0.000) 14.150 2.051 ( 3.672 13.665 0.000) 14.150 2.665 ( -1.282 -2.330 0.000) 2.659 2.665 ( 1.282 -2.330 0.000) 2.659 2.761 ( -0.006 7.303 0.000) 7.303 2.761 ( 0.006 7.303 0.000) 7.303 2.780 ( -4.929 -6.570 0.000) 8.214 2.780 ( 4.929 -6.570 0.000) 8.214 3.022 ( -1.475 -2.268 0.000) 2.705 3.022 ( 1.475 -2.268 0.000) 2.705 3.210 ( -0.957 -0.430 0.000) 1.049 3.210 ( 0.957 -0.430 0.000) 1.049 3.319 ( -1.982 1.462 0.000) 2.463 3.319 ( 1.982 1.462 0.000) 2.463 3.701 ( -1.539 -4.922 0.000) 5.157 3.701 ( 1.539 -4.922 0.000) 5.157 3.794 ( -1.141 0.482 0.000) 1.239 3.794 ( 1.141 0.482 0.000) 1.239 3.858 ( -3.675 -3.146 0.000) 4.838 3.858 ( 3.675 -3.146 0.000) 4.838 4.270 ( -1.514 -3.064 0.000) 3.418 4.270 ( 1.514 -3.064 0.000) 3.418 4.290 ( -2.216 -0.478 0.000) 2.267 4.290 ( 2.216 -0.478 0.000) 2.267 4.641 ( -2.231 2.405 0.000) 3.281 4.641 ( 2.231 2.405 0.000) 3.281 5.047 ( -6.284 -7.574 0.000) 9.842 5.047 ( 6.284 -7.574 0.000) 9.842 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 12.515 0.000) 12.515 1.196 ( 0.000 12.593 0.000) 12.593 1.428 ( 0.000 -5.724 0.000) 5.724 1.586 ( 0.000 6.692 0.000) 6.692 1.599 ( 0.000 5.946 0.000) 5.946 1.711 ( 0.000 13.381 0.000) 13.381 1.747 ( 0.000 -8.076 0.000) 8.076 2.021 ( 0.000 -0.614 0.000) 0.614 2.193 ( 0.000 4.772 0.000) 4.772 2.309 ( 0.000 2.325 0.000) 2.325 2.312 ( 0.000 -0.123 0.000) 0.123 2.322 ( 0.000 -0.987 0.000) 0.987 2.457 ( 0.000 -2.965 0.000) 2.965 2.551 ( 0.000 -4.226 0.000) 4.226 2.695 ( 0.000 6.215 0.000) 6.215 2.859 ( 0.000 -4.382 0.000) 4.382 2.875 ( 0.000 3.205 0.000) 3.205 3.079 ( 0.000 -6.013 0.000) 6.013 3.099 ( 0.000 1.151 0.000) 1.151 3.189 ( 0.000 -3.535 0.000) 3.535 3.379 ( 0.000 -1.365 0.000) 1.365 3.407 ( 0.000 -3.718 0.000) 3.718 3.506 ( 0.000 -1.115 0.000) 1.115 3.550 ( 0.000 1.687 0.000) 1.687 3.574 ( 0.000 -1.298 0.000) 1.298 3.575 ( 0.000 -3.951 0.000) 3.951 3.981 ( 0.000 3.341 0.000) 3.341 3.998 ( 0.000 1.298 0.000) 1.298 4.156 ( 0.000 4.102 0.000) 4.102 4.284 ( 0.000 -0.180 0.000) 0.180 4.302 ( 0.000 -0.645 0.000) 0.645 4.393 ( 0.000 -3.605 0.000) 3.605 4.697 ( 0.000 0.537 0.000) 0.537 4.738 ( 0.000 -1.918 0.000) 1.918 4.929 ( 0.000 0.215 0.000) 0.215 5.097 ( 0.000 -7.818 0.000) 7.818 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.540 11.474 0.000) 11.487 1.132 ( -5.632 10.194 0.000) 11.646 1.408 ( -2.929 -5.853 0.000) 6.545 1.427 ( -11.905 -0.115 0.000) 11.905 1.529 ( -11.205 12.120 0.000) 16.506 1.625 ( -1.977 6.313 0.000) 6.615 1.679 ( -2.532 -0.369 0.000) 2.558 1.838 ( -13.054 -3.587 0.000) 13.538 2.170 ( 0.983 8.580 0.000) 8.636 2.345 ( 5.287 10.387 0.000) 11.655 2.438 ( 5.311 -3.314 0.000) 6.260 2.452 ( 1.300 -2.365 0.000) 2.699 2.523 ( 8.402 -2.147 0.000) 8.672 2.624 ( 6.660 -5.971 0.000) 8.945 2.701 ( 0.729 1.756 0.000) 1.902 2.829 ( -1.413 -3.279 0.000) 3.571 2.916 ( 3.317 3.994 0.000) 5.192 3.039 ( -4.534 0.837 0.000) 4.611 3.091 ( 1.091 -5.554 0.000) 5.660 3.215 ( 0.713 -4.384 0.000) 4.441 3.323 ( -2.469 1.032 0.000) 2.676 3.451 ( 4.103 -4.534 0.000) 6.115 3.536 ( -1.409 2.469 0.000) 2.843 3.575 ( 5.552 -0.572 0.000) 5.581 3.596 ( 1.725 -2.054 0.000) 2.682 3.654 ( 5.372 -2.870 0.000) 6.091 3.947 ( -2.694 3.108 0.000) 4.113 3.992 ( -1.322 1.508 0.000) 2.005 4.157 ( 0.346 2.535 0.000) 2.559 4.270 ( -1.155 -0.186 0.000) 1.170 4.295 ( -0.715 -0.884 0.000) 1.137 4.355 ( -3.039 -3.661 0.000) 4.758 4.682 ( -1.128 0.978 0.000) 1.493 4.753 ( 1.388 -2.999 0.000) 3.305 4.881 ( -4.196 1.309 0.000) 4.395 5.077 ( -2.060 -7.962 0.000) 8.224 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -7.336 7.934 0.000) 10.806 0.993 ( -6.899 4.611 0.000) 8.298 1.161 ( -10.356 -2.572 0.000) 10.670 1.263 ( -9.674 -7.108 0.000) 12.004 1.423 ( 1.203 11.927 0.000) 11.987 1.558 ( -2.952 5.911 0.000) 6.607 1.642 ( -4.540 0.414 0.000) 4.559 1.649 ( -1.866 5.735 0.000) 6.031 2.231 ( 4.223 11.606 0.000) 12.350 2.385 ( -1.263 12.741 0.000) 12.803 2.470 ( 2.272 -5.763 0.000) 6.195 2.553 ( 4.526 -2.537 0.000) 5.189 2.629 ( 1.062 -2.577 0.000) 2.787 2.658 ( -3.572 -7.969 0.000) 8.733 2.775 ( 6.256 -8.122 0.000) 10.252 2.893 ( 5.718 -0.621 0.000) 5.751 2.947 ( -3.649 1.450 0.000) 3.927 2.983 ( 2.382 4.918 0.000) 5.465 3.121 ( 1.563 -4.394 0.000) 4.663 3.179 ( -2.301 -4.255 0.000) 4.837 3.344 ( 3.052 4.700 0.000) 5.604 3.489 ( -3.026 4.472 0.000) 5.400 3.547 ( 4.262 -4.271 0.000) 6.033 3.625 ( 0.609 -3.343 0.000) 3.399 3.704 ( 6.317 -0.504 0.000) 6.337 3.753 ( 3.716 -0.952 0.000) 3.836 3.877 ( -3.559 2.680 0.000) 4.455 3.933 ( -4.097 1.021 0.000) 4.223 4.180 ( 1.797 -0.123 0.000) 1.801 4.245 ( -1.046 -0.626 0.000) 1.219 4.274 ( -1.060 -1.315 0.000) 1.689 4.294 ( -2.283 -3.205 0.000) 3.935 4.664 ( -0.141 1.808 0.000) 1.814 4.777 ( -5.113 2.828 0.000) 5.843 4.802 ( 3.468 -5.210 0.000) 6.259 5.006 ( -4.591 -7.917 0.000) 9.152 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -1.275 3.907 0.000) 4.110 0.883 ( 1.275 3.907 0.000) 4.110 1.095 ( -3.958 -5.053 0.000) 6.419 1.095 ( 3.958 -5.053 0.000) 6.419 1.494 ( -3.657 9.077 0.000) 9.786 1.494 ( 3.657 9.077 0.000) 9.786 1.610 ( -0.827 4.768 0.000) 4.839 1.610 ( 0.827 4.768 0.000) 4.839 2.324 ( -4.078 12.445 0.000) 13.096 2.324 ( 4.078 12.445 0.000) 13.096 2.543 ( -4.582 -6.759 0.000) 8.165 2.543 ( 4.582 -6.759 0.000) 8.165 2.633 ( -2.585 -4.554 0.000) 5.236 2.633 ( 2.585 -4.554 0.000) 5.236 2.871 ( -3.353 -6.072 0.000) 6.936 2.871 ( 3.353 -6.072 0.000) 6.936 2.990 ( -2.094 4.195 0.000) 4.689 2.990 ( 2.094 4.195 0.000) 4.689 3.148 ( -1.015 -3.629 0.000) 3.768 3.148 ( 1.015 -3.629 0.000) 3.768 3.416 ( -3.620 5.950 0.000) 6.965 3.416 ( 3.620 5.950 0.000) 6.965 3.612 ( -1.848 -3.809 0.000) 4.234 3.612 ( 1.848 -3.809 0.000) 4.234 3.814 ( -2.521 1.266 0.000) 2.821 3.814 ( 2.521 1.266 0.000) 2.821 3.830 ( -5.533 -0.083 0.000) 5.534 3.830 ( 5.533 -0.083 0.000) 5.534 4.220 ( -1.670 -1.278 0.000) 2.103 4.220 ( 1.670 -1.278 0.000) 2.103 4.265 ( -0.486 -1.916 0.000) 1.977 4.265 ( 0.486 -1.916 0.000) 1.977 4.690 ( -2.764 2.788 0.000) 3.926 4.690 ( 2.764 2.788 0.000) 3.926 4.897 ( -5.293 -7.102 0.000) 8.857 4.897 ( 5.293 -7.102 0.000) 8.857 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.000 -10.139 0.000) 10.139 1.259 ( 0.000 10.139 0.000) 10.139 1.457 ( 0.000 -12.841 0.000) 12.841 1.457 ( 0.000 12.841 0.000) 12.841 1.694 ( 0.000 -2.821 0.000) 2.821 1.694 ( 0.000 2.821 0.000) 2.821 1.929 ( 0.000 -7.949 0.000) 7.949 1.929 ( 0.000 7.949 0.000) 7.949 2.282 ( 0.000 -3.585 0.000) 3.585 2.282 ( 0.000 3.585 0.000) 3.585 2.332 ( 0.000 -0.035 0.000) 0.035 2.332 ( 0.000 0.035 0.000) 0.035 2.458 ( 0.000 -2.826 0.000) 2.826 2.458 ( 0.000 2.826 0.000) 2.826 2.787 ( 0.000 -3.000 0.000) 3.000 2.787 ( 0.000 3.000 0.000) 3.000 2.967 ( 0.000 -5.306 0.000) 5.306 2.967 ( 0.000 5.306 0.000) 5.306 3.127 ( 0.000 -2.050 0.000) 2.050 3.127 ( 0.000 2.050 0.000) 2.050 3.369 ( 0.000 -0.393 0.000) 0.393 3.369 ( 0.000 0.393 0.000) 0.393 3.513 ( 0.000 -1.862 0.000) 1.862 3.513 ( 0.000 1.862 0.000) 1.862 3.562 ( 0.000 -0.083 0.000) 0.083 3.562 ( 0.000 0.083 0.000) 0.083 4.009 ( 0.000 -0.142 0.000) 0.142 4.009 ( 0.000 0.142 0.000) 0.142 4.286 ( 0.000 -6.813 0.000) 6.813 4.286 ( 0.000 6.813 0.000) 6.813 4.288 ( 0.000 -0.550 0.000) 0.550 4.288 ( 0.000 0.550 0.000) 0.550 4.710 ( 0.000 -0.932 0.000) 0.932 4.710 ( 0.000 0.932 0.000) 0.932 4.970 ( 0.000 -4.174 0.000) 4.174 4.970 ( 0.000 4.174 0.000) 4.174 ======================= Grid point 37 (22/72) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -1.941 -8.809 0.000) 9.021 1.253 ( -1.941 8.809 0.000) 9.021 1.325 ( -10.897 -8.435 0.000) 13.780 1.325 ( -10.897 8.435 0.000) 13.780 1.687 ( -0.559 -1.905 0.000) 1.986 1.687 ( -0.559 1.905 0.000) 1.986 1.733 ( -11.705 -7.324 0.000) 13.807 1.733 ( -11.705 7.324 0.000) 13.807 2.333 ( 3.628 -7.184 0.000) 8.048 2.333 ( 3.628 7.184 0.000) 8.048 2.476 ( 7.662 -2.855 0.000) 8.177 2.476 ( 7.662 2.855 0.000) 8.177 2.490 ( 3.140 -5.119 0.000) 6.005 2.490 ( 3.140 5.119 0.000) 6.005 2.752 ( -2.511 -4.300 0.000) 4.979 2.752 ( -2.511 4.300 0.000) 4.979 2.999 ( 2.699 -4.182 0.000) 4.977 2.999 ( 2.699 4.182 0.000) 4.977 3.106 ( -1.989 -5.437 0.000) 5.789 3.106 ( -1.989 5.437 0.000) 5.789 3.372 ( 2.081 -3.410 0.000) 3.995 3.372 ( 2.081 3.410 0.000) 3.995 3.566 ( 0.230 -1.072 0.000) 1.096 3.566 ( 0.230 1.072 0.000) 1.096 3.598 ( 6.087 -2.418 0.000) 6.550 3.598 ( 6.087 2.418 0.000) 6.550 3.990 ( -1.894 -1.258 0.000) 2.273 3.990 ( -1.894 1.258 0.000) 2.273 4.257 ( -2.183 -5.808 0.000) 6.205 4.257 ( -2.183 5.808 0.000) 6.205 4.276 ( -1.078 -0.734 0.000) 1.305 4.276 ( -1.078 0.734 0.000) 1.305 4.706 ( -0.174 -1.647 0.000) 1.657 4.706 ( -0.174 1.647 0.000) 1.657 4.942 ( -2.708 -4.943 0.000) 5.636 4.942 ( -2.708 4.943 0.000) 5.636 ======================= Grid point 39 (23/72) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -10.071 -4.377 0.000) 10.981 1.084 ( -10.071 4.377 0.000) 10.981 1.118 ( -9.630 -6.998 0.000) 11.904 1.118 ( -9.630 6.998 0.000) 11.904 1.606 ( -0.447 -5.178 0.000) 5.197 1.606 ( -0.447 5.178 0.000) 5.197 1.670 ( -1.207 -3.624 0.000) 3.819 1.670 ( -1.207 3.624 0.000) 3.819 2.402 ( 2.989 -3.796 0.000) 4.832 2.402 ( 2.989 3.796 0.000) 4.832 2.533 ( -1.885 -3.584 0.000) 4.049 2.533 ( -1.885 3.584 0.000) 4.049 2.580 ( 4.842 -7.878 0.000) 9.247 2.580 ( 4.842 7.878 0.000) 9.247 2.720 ( -0.958 -10.338 0.000) 10.382 2.720 ( -0.958 10.338 0.000) 10.382 3.057 ( 2.293 -2.781 0.000) 3.604 3.057 ( 2.293 2.781 0.000) 3.604 3.074 ( -0.388 -6.117 0.000) 6.130 3.074 ( -0.388 6.117 0.000) 6.130 3.451 ( 4.401 -5.298 0.000) 6.887 3.451 ( 4.401 5.298 0.000) 6.887 3.563 ( -0.787 -3.057 0.000) 3.157 3.563 ( -0.787 3.057 0.000) 3.157 3.725 ( 5.619 -1.763 0.000) 5.889 3.725 ( 5.619 1.763 0.000) 5.889 3.926 ( -4.073 -1.707 0.000) 4.416 3.926 ( -4.073 1.707 0.000) 4.416 4.222 ( -0.743 -3.550 0.000) 3.627 4.222 ( -0.743 3.550 0.000) 3.627 4.249 ( -1.355 -0.931 0.000) 1.644 4.249 ( -1.355 0.931 0.000) 1.644 4.714 ( 1.305 -3.357 0.000) 3.602 4.714 ( 1.305 3.357 0.000) 3.602 4.863 ( -4.529 -5.822 0.000) 7.377 4.863 ( -4.529 5.822 0.000) 7.377 ======================= Grid point 41 (24/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -1.259 -5.554 0.000) 5.694 0.979 ( 1.259 -5.554 0.000) 5.694 0.979 ( -1.259 5.554 0.000) 5.694 0.979 ( 1.259 5.554 0.000) 5.694 1.635 ( -1.985 -3.396 0.000) 3.933 1.635 ( 1.985 -3.396 0.000) 3.933 1.635 ( -1.985 3.396 0.000) 3.933 1.635 ( 1.985 3.396 0.000) 3.933 2.468 ( -3.388 -1.644 0.000) 3.766 2.468 ( -3.388 1.644 0.000) 3.766 2.468 ( 3.388 -1.644 0.000) 3.766 2.468 ( 3.388 1.644 0.000) 3.766 2.673 ( -3.596 -9.822 0.000) 10.459 2.673 ( 3.596 -9.822 0.000) 10.459 2.673 ( -3.596 9.822 0.000) 10.459 2.673 ( 3.596 9.822 0.000) 10.459 3.080 ( -0.108 -3.573 0.000) 3.575 3.080 ( 0.108 -3.573 0.000) 3.575 3.080 ( -0.108 3.573 0.000) 3.575 3.080 ( 0.108 3.573 0.000) 3.575 3.528 ( -2.653 -4.815 0.000) 5.498 3.528 ( 2.653 -4.815 0.000) 5.498 3.528 ( -2.653 4.815 0.000) 5.498 3.528 ( 2.653 4.815 0.000) 5.498 3.832 ( -4.702 -0.293 0.000) 4.711 3.832 ( -4.702 0.293 0.000) 4.711 3.832 ( 4.702 -0.293 0.000) 4.711 3.832 ( 4.702 0.293 0.000) 4.711 4.225 ( -0.782 -1.543 0.000) 1.730 4.225 ( 0.782 -1.543 0.000) 1.730 4.225 ( -0.782 1.543 0.000) 1.730 4.225 ( 0.782 1.543 0.000) 1.730 4.769 ( -3.864 -5.226 0.000) 6.500 4.769 ( 3.864 -5.226 0.000) 6.500 4.769 ( -3.864 5.226 0.000) 6.500 4.769 ( 3.864 5.226 0.000) 6.500 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.145 ( 0.000 0.000 7.389) 7.389 0.173 ( 0.000 0.000 8.799) 8.799 0.496 ( 0.000 0.000 21.217) 21.217 0.638 ( 0.000 0.000 -4.452) 4.452 0.665 ( 0.000 0.000 -5.364) 5.364 1.388 ( 0.000 0.000 2.874) 2.874 1.459 ( 0.000 0.000 15.421) 15.421 1.532 ( 0.000 0.000 -7.282) 7.282 1.623 ( 0.000 0.000 -2.605) 2.605 2.222 ( 0.000 0.000 -3.349) 3.349 2.334 ( 0.000 0.000 0.587) 0.587 2.740 ( 0.000 0.000 -13.173) 13.173 2.852 ( 0.000 0.000 3.232) 3.232 2.857 ( 0.000 0.000 2.609) 2.609 2.907 ( 0.000 0.000 2.590) 2.590 2.997 ( 0.000 0.000 0.025) 0.025 3.041 ( 0.000 0.000 2.250) 2.250 3.059 ( 0.000 0.000 -2.172) 2.172 3.209 ( 0.000 0.000 2.814) 2.814 3.238 ( 0.000 0.000 -2.196) 2.196 3.319 ( 0.000 0.000 2.634) 2.634 3.463 ( 0.000 0.000 0.091) 0.091 3.533 ( 0.000 0.000 2.000) 2.000 3.696 ( 0.000 0.000 -3.648) 3.648 3.748 ( 0.000 0.000 -3.683) 3.683 3.907 ( 0.000 0.000 -8.785) 8.785 3.938 ( 0.000 0.000 0.908) 0.908 4.019 ( 0.000 0.000 -0.949) 0.949 4.221 ( 0.000 0.000 0.556) 0.556 4.254 ( 0.000 0.000 -0.221) 0.221 4.315 ( 0.000 0.000 7.402) 7.402 4.501 ( 0.000 0.000 0.591) 0.591 4.555 ( 0.000 0.000 -0.964) 0.964 4.608 ( 0.000 0.000 -1.607) 1.607 5.041 ( 0.000 0.000 7.968) 7.968 5.512 ( 0.000 0.000 -3.974) 3.974 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 14.494 0.000 3.905) 15.011 0.441 ( 10.100 0.000 11.350) 15.193 0.610 ( 12.620 0.000 11.927) 17.364 0.719 ( 6.905 0.000 -3.635) 7.803 0.732 ( 11.283 0.000 -0.578) 11.298 1.322 ( -7.701 0.000 6.647) 10.173 1.368 ( -1.821 0.000 2.545) 3.129 1.586 ( -3.481 0.000 -2.477) 4.272 1.624 ( 2.568 0.000 -2.031) 3.273 2.115 ( -10.190 0.000 -1.133) 10.253 2.279 ( -3.845 0.000 -3.173) 4.985 2.617 ( -10.632 0.000 -9.931) 14.549 2.835 ( -1.632 0.000 -0.654) 1.758 2.837 ( -1.618 0.000 2.308) 2.819 2.877 ( -1.042 0.000 5.106) 5.212 2.944 ( -4.800 0.000 0.459) 4.822 3.060 ( 0.511 0.000 2.506) 2.558 3.150 ( 4.230 0.000 -0.384) 4.247 3.195 ( -0.424 0.000 1.723) 1.775 3.251 ( 1.028 0.000 -1.909) 2.168 3.416 ( 5.785 0.000 -6.319) 8.567 3.499 ( -1.855 0.000 0.762) 2.005 3.603 ( 11.070 0.000 -0.713) 11.093 3.691 ( 1.443 0.000 -2.004) 2.469 3.817 ( 6.736 0.000 -2.864) 7.320 3.870 ( -2.360 0.000 -3.679) 4.371 3.940 ( 0.241 0.000 0.808) 0.843 4.010 ( -0.827 0.000 -0.763) 1.125 4.207 ( -7.067 0.000 8.529) 11.076 4.224 ( 0.271 0.000 0.445) 0.521 4.252 ( -0.186 0.000 -0.193) 0.268 4.492 ( -2.712 0.000 -2.381) 3.609 4.510 ( 0.052 0.000 0.665) 0.667 4.625 ( -1.924 0.000 -0.838) 2.099 5.115 ( 7.197 0.000 7.198) 10.179 5.564 ( 1.125 0.000 -4.960) 5.086 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 4.768 0.000 17.678) 18.310 0.686 ( 12.678 0.000 2.212) 12.869 0.795 ( -0.726 0.000 7.173) 7.209 0.873 ( 6.073 0.000 -1.774) 6.327 1.052 ( 15.900 0.000 -1.769) 15.998 1.301 ( 8.351 0.000 2.296) 8.661 1.322 ( -1.738 0.000 1.287) 2.163 1.482 ( -6.203 0.000 -2.134) 6.560 1.620 ( -2.231 0.000 1.968) 2.975 1.885 ( -10.158 0.000 2.361) 10.429 2.165 ( -6.107 0.000 -3.708) 7.144 2.354 ( -13.244 0.000 -8.534) 15.755 2.800 ( -0.683 0.000 0.308) 0.749 2.806 ( -0.966 0.000 1.745) 1.995 2.852 ( -1.605 0.000 2.871) 3.289 2.856 ( -3.418 0.000 0.710) 3.491 3.063 ( 1.206 0.000 2.408) 2.693 3.169 ( -2.362 0.000 -1.399) 2.745 3.224 ( 2.784 0.000 -0.601) 2.848 3.270 ( 0.482 0.000 -1.406) 1.487 3.494 ( 2.583 0.000 -3.567) 4.404 3.543 ( 4.173 0.000 -3.546) 5.476 3.717 ( 0.391 0.000 -0.879) 0.962 3.780 ( 0.141 0.000 -4.888) 4.890 3.835 ( 4.096 0.000 -0.001) 4.096 3.949 ( 0.589 0.000 0.530) 0.792 3.988 ( -1.157 0.000 -0.339) 1.206 4.012 ( 9.180 0.000 -1.982) 9.391 4.080 ( -3.189 0.000 7.249) 7.919 4.231 ( 0.379 0.000 0.223) 0.440 4.247 ( -0.316 0.000 -0.112) 0.336 4.421 ( -5.157 0.000 -4.566) 6.888 4.512 ( 0.194 0.000 1.232) 1.247 4.557 ( -3.061 0.000 1.462) 3.392 5.289 ( 8.278 0.000 4.550) 9.446 5.538 ( -3.123 0.000 -1.312) 3.387 ======================= Grid point 80 (28/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -6.563 0.000 13.788) 15.270 0.681 ( 6.563 0.000 13.788) 15.270 0.889 ( -5.458 0.000 0.956) 5.541 0.889 ( 5.458 0.000 0.956) 5.541 1.344 ( -9.722 0.000 -2.779) 10.112 1.344 ( 9.722 0.000 -2.779) 10.112 1.352 ( -4.967 0.000 -1.177) 5.105 1.352 ( 4.967 0.000 -1.177) 5.105 1.683 ( -9.684 0.000 5.231) 11.006 1.683 ( 9.684 0.000 5.231) 11.006 2.133 ( -5.302 0.000 -5.398) 7.566 2.133 ( 5.302 0.000 -5.398) 7.566 2.807 ( -1.195 0.000 1.180) 1.680 2.807 ( 1.195 0.000 1.180) 1.680 2.814 ( -1.656 0.000 0.344) 1.691 2.814 ( 1.656 0.000 0.344) 1.691 3.110 ( -2.862 0.000 -0.034) 2.862 3.110 ( 2.862 0.000 -0.034) 2.862 3.265 ( -1.049 0.000 -0.961) 1.423 3.265 ( 1.049 0.000 -0.961) 1.423 3.562 ( -2.593 0.000 -3.355) 4.240 3.562 ( 2.593 0.000 -3.355) 4.240 3.729 ( -1.832 0.000 -3.411) 3.872 3.729 ( 1.832 0.000 -3.411) 3.872 3.960 ( -5.420 0.000 4.143) 6.822 3.960 ( 5.420 0.000 4.143) 6.822 3.965 ( -0.981 0.000 0.128) 0.990 3.965 ( 0.981 0.000 0.128) 0.990 4.240 ( -0.378 0.000 0.025) 0.379 4.240 ( 0.378 0.000 0.025) 0.379 4.256 ( -9.978 0.000 -3.399) 10.540 4.256 ( 9.978 0.000 -3.399) 10.540 4.521 ( -0.787 0.000 1.304) 1.523 4.521 ( 0.787 0.000 1.304) 1.523 5.441 ( -6.025 0.000 1.843) 6.301 5.441 ( 6.025 0.000 1.843) 6.301 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.000 14.878 2.156) 15.033 0.426 ( 0.000 9.310 10.708) 14.189 0.659 ( 0.000 15.015 7.584) 16.822 0.705 ( 0.000 12.654 3.501) 13.129 0.810 ( 0.000 14.459 -4.001) 15.002 1.402 ( 0.000 3.773 4.476) 5.854 1.430 ( 0.000 -3.377 -2.514) 4.210 1.632 ( 0.000 14.007 10.620) 17.578 1.834 ( 0.000 13.407 -6.736) 15.004 2.192 ( 0.000 -2.919 -2.818) 4.057 2.306 ( 0.000 -2.462 0.481) 2.509 2.637 ( 0.000 -7.263 -6.950) 10.053 2.803 ( 0.000 -7.159 2.177) 7.482 2.834 ( 0.000 -2.823 2.784) 3.965 2.858 ( 0.000 -2.658 2.791) 3.855 2.966 ( 0.000 1.834 -2.663) 3.233 3.056 ( 0.000 -5.125 -6.560) 8.324 3.078 ( 0.000 -0.630 0.891) 1.092 3.270 ( 0.000 1.900 -1.694) 2.546 3.275 ( 0.000 5.035 -0.064) 5.035 3.324 ( 0.000 0.531 3.326) 3.368 3.436 ( 0.000 -1.973 0.074) 1.975 3.488 ( 0.000 -6.678 -1.523) 6.850 3.678 ( 0.000 3.840 -0.246) 3.848 3.719 ( 0.000 -1.521 -3.750) 4.047 3.872 ( 0.000 -3.076 -6.370) 7.074 3.888 ( 0.000 -2.024 4.732) 5.146 3.977 ( 0.000 -3.971 -1.096) 4.119 4.241 ( 0.000 -0.967 0.219) 0.992 4.241 ( 0.000 1.689 0.010) 1.689 4.324 ( 0.000 0.264 5.877) 5.883 4.502 ( 0.000 -0.845 1.109) 1.394 4.571 ( 0.000 1.543 -1.000) 1.839 4.730 ( 0.000 4.491 -9.359) 10.381 5.049 ( 0.000 0.537 7.965) 7.983 5.494 ( 0.000 -2.325 -2.585) 3.477 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 9.666 7.507 2.129) 12.422 0.511 ( 4.623 4.676 13.559) 15.069 0.655 ( 2.208 4.659 -1.237) 5.302 0.828 ( 10.686 15.699 8.109) 20.650 0.988 ( 11.860 15.976 -4.609) 20.424 1.271 ( -5.924 -1.026 2.167) 6.391 1.486 ( 0.087 6.013 0.229) 6.018 1.617 ( -1.327 8.735 7.273) 11.444 1.750 ( -6.927 7.919 -1.992) 10.707 2.077 ( -9.734 -3.465 -0.401) 10.340 2.300 ( -0.554 2.322 -4.555) 5.143 2.563 ( -7.333 -4.334 -7.723) 11.498 2.769 ( -3.859 -2.896 2.641) 5.500 2.806 ( 0.091 -5.362 0.825) 5.426 2.891 ( -1.010 0.746 1.088) 1.661 2.919 ( -0.966 -1.075 2.131) 2.575 3.051 ( 1.693 -4.986 -1.150) 5.390 3.119 ( 1.512 -2.382 -0.850) 2.946 3.225 ( -3.300 3.903 2.463) 5.673 3.270 ( -0.957 1.806 -0.723) 2.169 3.396 ( 4.769 -2.861 -2.987) 6.313 3.445 ( -0.539 -4.186 -1.501) 4.480 3.578 ( 9.296 -2.201 -3.027) 10.021 3.702 ( 1.760 3.252 0.258) 3.707 3.766 ( 3.931 -4.068 -4.527) 7.245 3.829 ( -1.519 -2.435 -1.397) 3.192 3.937 ( 1.459 -1.575 0.558) 2.219 3.996 ( 1.653 -2.414 -2.052) 3.574 4.220 ( -2.108 1.183 1.790) 3.007 4.247 ( 0.320 0.162 0.394) 0.533 4.295 ( -1.634 3.519 4.668) 6.070 4.495 ( -0.743 -0.726 0.644) 1.222 4.547 ( -1.380 2.192 -0.669) 2.675 4.679 ( -4.924 4.833 -4.814) 8.412 5.090 ( 5.106 -2.351 7.627) 9.474 5.507 ( -0.186 -4.803 -2.892) 5.610 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 5.088 3.393 13.377) 14.709 0.691 ( 10.899 2.352 0.911) 11.187 0.781 ( 8.049 -1.104 1.208) 8.214 0.896 ( -4.589 4.700 6.965) 9.574 1.220 ( 8.581 11.423 -4.360) 14.937 1.321 ( 9.861 2.665 -1.309) 10.298 1.433 ( -3.858 8.441 1.849) 9.464 1.526 ( -8.558 4.242 -0.041) 9.552 1.642 ( -0.721 2.646 5.904) 6.510 1.874 ( -7.935 -0.527 3.865) 8.842 2.252 ( -4.126 8.101 -5.164) 10.455 2.362 ( -10.269 1.568 -6.653) 12.336 2.722 ( 0.155 -2.992 0.565) 3.049 2.806 ( -1.446 -1.783 -0.681) 2.394 2.828 ( -0.657 -0.757 0.665) 1.203 2.951 ( -0.659 4.185 1.592) 4.525 3.047 ( -0.537 -2.608 -0.027) 2.663 3.151 ( 0.954 -3.877 -0.767) 4.066 3.175 ( -0.419 -0.858 1.770) 2.011 3.248 ( -0.735 -1.313 -1.605) 2.200 3.456 ( 1.577 -3.785 -2.221) 4.663 3.493 ( 2.876 -4.430 -1.998) 5.647 3.712 ( 1.628 -2.050 -2.383) 3.540 3.734 ( 1.280 -0.462 -3.011) 3.304 3.810 ( 1.646 -2.168 -1.457) 3.087 3.859 ( 1.711 -4.836 -2.918) 5.901 3.983 ( 4.101 -2.299 1.028) 4.812 4.026 ( 1.185 -0.401 -2.176) 2.510 4.178 ( -0.688 3.515 4.201) 5.520 4.245 ( -0.983 2.242 1.937) 3.122 4.284 ( 0.984 4.699 0.712) 4.854 4.459 ( -3.423 0.753 -1.121) 3.680 4.530 ( -0.346 1.933 0.233) 1.978 4.571 ( -4.004 2.567 0.256) 4.763 5.231 ( 7.302 -5.334 4.337) 10.029 5.468 ( -3.357 -6.205 -0.993) 7.125 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -5.679 4.141 10.332) 12.496 0.721 ( 5.679 4.141 10.332) 12.496 0.890 ( -1.365 -0.554 1.431) 2.053 0.890 ( 1.365 -0.554 1.431) 2.053 1.324 ( -5.124 1.755 -0.687) 5.460 1.324 ( 5.124 1.755 -0.687) 5.460 1.441 ( -0.549 3.933 -2.726) 4.816 1.441 ( 0.549 3.933 -2.726) 4.816 1.725 ( -7.366 4.404 6.480) 10.753 1.725 ( 7.366 4.404 6.480) 10.753 2.209 ( -2.537 7.846 -4.569) 9.427 2.209 ( 2.537 7.846 -4.569) 9.427 2.755 ( -2.277 -1.814 0.234) 2.921 2.755 ( 2.277 -1.814 0.234) 2.921 2.876 ( -4.070 2.387 -1.638) 4.995 2.876 ( 4.070 2.387 -1.638) 4.995 3.096 ( -3.559 -1.660 0.462) 3.954 3.096 ( 3.559 -1.660 0.462) 3.954 3.223 ( -2.049 -3.126 -0.403) 3.760 3.223 ( 2.049 -3.126 -0.403) 3.760 3.497 ( -1.795 -5.339 -1.518) 5.834 3.497 ( 1.795 -5.339 -1.518) 5.834 3.729 ( -0.924 -0.202 -3.461) 3.588 3.729 ( 0.924 -0.202 -3.461) 3.588 3.853 ( -1.453 -3.953 -0.462) 4.236 3.853 ( 1.453 -3.953 -0.462) 4.236 4.041 ( -0.537 -1.677 -1.214) 2.139 4.041 ( 0.537 -1.677 -1.214) 2.139 4.206 ( -2.418 2.998 2.830) 4.780 4.206 ( 2.418 2.998 2.830) 4.780 4.351 ( -5.325 3.807 -0.669) 6.580 4.351 ( 5.325 3.807 -0.669) 6.580 4.531 ( -0.562 1.424 0.810) 1.732 4.531 ( 0.562 1.424 0.810) 1.732 5.371 ( -5.772 -6.405 1.576) 8.765 5.371 ( 5.772 -6.405 1.576) 8.765 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.000 8.564 9.919) 13.105 0.671 ( 0.000 15.269 1.308) 15.325 0.974 ( 0.000 17.209 -4.776) 17.859 1.103 ( 0.000 19.607 8.778) 21.482 1.118 ( 0.000 13.597 -5.090) 14.519 1.431 ( 0.000 3.642 1.636) 3.992 1.574 ( 0.000 12.714 0.830) 12.741 1.942 ( 0.000 15.189 7.381) 16.887 2.041 ( 0.000 1.080 -7.940) 8.013 2.162 ( 0.000 5.331 -1.569) 5.557 2.235 ( 0.000 -4.538 0.704) 4.592 2.495 ( 0.000 -6.307 -3.538) 7.232 2.655 ( 0.000 -6.451 2.944) 7.091 2.722 ( 0.000 -7.044 1.878) 7.290 2.814 ( 0.000 -3.553 4.674) 5.871 2.901 ( 0.000 -7.170 -3.090) 7.808 2.997 ( 0.000 -0.133 -3.154) 3.157 3.045 ( 0.000 -0.956 0.451) 1.057 3.268 ( 0.000 -1.216 1.378) 1.838 3.287 ( 0.000 -3.277 -2.601) 4.184 3.375 ( 0.000 1.562 -1.280) 2.019 3.403 ( 0.000 -2.065 -9.024) 9.257 3.417 ( 0.000 1.538 0.937) 1.801 3.617 ( 0.000 -5.448 -3.888) 6.693 3.786 ( 0.000 0.611 2.718) 2.786 3.793 ( 0.000 -4.618 -1.959) 5.017 3.882 ( 0.000 2.971 3.241) 4.396 3.902 ( 0.000 -1.925 1.071) 2.203 4.209 ( 0.000 -2.207 1.279) 2.551 4.276 ( 0.000 1.517 -0.777) 1.704 4.321 ( 0.000 -0.455 3.025) 3.059 4.476 ( 0.000 -1.576 0.386) 1.623 4.609 ( 0.000 1.858 -1.698) 2.517 4.753 ( 0.000 -1.074 -7.176) 7.256 5.050 ( 0.000 -0.673 7.601) 7.631 5.412 ( 0.000 -5.660 -0.781) 5.713 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 2.152 8.312 6.077) 10.519 0.691 ( 2.324 12.353 2.526) 12.821 0.865 ( -3.986 14.091 -1.665) 14.738 1.148 ( 0.102 13.888 6.142) 15.186 1.249 ( 4.927 6.756 -5.464) 9.989 1.361 ( 0.909 10.990 0.034) 11.027 1.640 ( 3.525 10.371 2.543) 11.245 1.854 ( -8.632 10.153 4.470) 14.056 1.876 ( -13.776 3.492 1.816) 14.327 2.001 ( -5.597 -1.466 1.854) 6.076 2.373 ( 5.016 4.209 -8.334) 10.598 2.498 ( 0.403 -0.974 -2.942) 3.125 2.661 ( 0.752 -5.662 1.829) 5.997 2.752 ( 0.235 -2.507 1.273) 2.821 2.835 ( -1.340 -5.579 -1.652) 5.971 2.892 ( 4.131 -2.847 3.624) 6.189 2.947 ( -2.276 -2.647 0.141) 3.494 3.054 ( -0.008 -2.690 -0.195) 2.697 3.255 ( -2.385 -1.525 -1.732) 3.319 3.316 ( 0.547 -0.856 -4.113) 4.237 3.349 ( -0.408 0.917 1.682) 1.959 3.388 ( -0.601 -0.991 -2.043) 2.349 3.523 ( 7.351 -2.884 -5.796) 9.795 3.655 ( 2.971 -6.066 -4.145) 7.925 3.751 ( -0.406 -1.818 0.577) 1.950 3.805 ( -0.595 1.084 -1.059) 1.628 3.904 ( 1.556 -0.680 3.631) 4.008 3.935 ( 2.122 -2.122 0.047) 3.001 4.227 ( 1.478 -1.572 0.890) 2.334 4.268 ( -0.817 1.919 0.365) 2.118 4.320 ( 0.389 -0.470 3.031) 3.092 4.466 ( -0.963 -1.891 0.955) 2.327 4.592 ( -1.099 2.266 -1.015) 2.716 4.746 ( -2.089 1.073 -6.387) 6.805 5.032 ( 0.180 -2.991 8.089) 8.627 5.390 ( -2.188 -6.525 -1.214) 6.988 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 4.532 4.018 4.023) 7.271 0.787 ( 6.947 6.394 -0.558) 9.458 0.872 ( 2.958 8.867 2.213) 9.606 1.002 ( -9.049 6.032 3.513) 11.429 1.385 ( 4.235 3.195 -0.850) 5.372 1.403 ( 0.327 5.916 -4.470) 7.422 1.577 ( -13.434 -0.699 2.342) 13.655 1.598 ( -8.268 4.369 1.880) 9.538 1.764 ( 4.293 10.753 6.074) 13.075 1.936 ( -1.559 8.204 7.729) 11.379 2.417 ( -0.448 7.776 -5.901) 9.771 2.494 ( -1.030 10.737 -5.457) 12.088 2.680 ( 1.227 -2.187 0.888) 2.660 2.759 ( 2.144 -1.095 -1.670) 2.930 2.824 ( -2.142 -0.396 -1.729) 2.781 2.904 ( 3.483 -8.441 0.570) 9.150 3.016 ( -2.158 0.125 -0.543) 2.229 3.048 ( 3.572 -5.149 1.726) 6.500 3.181 ( -3.451 -0.063 -1.942) 3.960 3.250 ( -3.395 1.093 -2.341) 4.266 3.378 ( 0.438 -3.248 -0.517) 3.318 3.397 ( 0.724 -3.965 1.824) 4.425 3.647 ( 3.965 -3.495 -6.327) 8.244 3.704 ( 1.175 -5.145 -4.161) 6.721 3.779 ( 1.706 -0.477 -1.653) 2.423 3.795 ( 0.131 -0.744 -0.973) 1.232 3.934 ( 1.630 -2.315 3.209) 4.280 3.968 ( 0.930 -3.310 -0.569) 3.484 4.245 ( 0.635 2.040 1.413) 2.562 4.270 ( 0.907 0.459 0.396) 1.091 4.341 ( 1.332 -0.371 3.166) 3.455 4.433 ( -2.298 -2.175 2.032) 3.760 4.576 ( -0.242 2.678 -0.039) 2.689 4.658 ( -4.837 4.306 -1.084) 6.566 5.094 ( 4.994 -7.535 3.678) 9.759 5.319 ( -4.466 -7.890 -1.004) 9.122 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -7.830 2.058 4.293) 9.164 0.810 ( 7.830 2.058 4.293) 9.164 0.913 ( -2.412 5.669 0.170) 6.163 0.913 ( 2.412 5.669 0.170) 6.163 1.361 ( -3.979 1.152 0.595) 4.185 1.361 ( 3.979 1.152 0.595) 4.185 1.493 ( -3.628 1.103 -1.148) 3.962 1.493 ( 3.628 1.103 -1.148) 3.962 1.876 ( -4.809 10.453 7.631) 13.807 1.876 ( 4.809 10.453 7.631) 13.807 2.439 ( -2.956 13.407 -4.133) 14.338 2.439 ( 2.956 13.407 -4.133) 14.338 2.731 ( -3.252 -0.786 -0.047) 3.346 2.731 ( 3.252 -0.786 -0.047) 3.346 2.887 ( -6.051 -2.218 -3.728) 7.445 2.887 ( 6.051 -2.218 -3.728) 7.445 3.027 ( -4.886 -4.003 -0.982) 6.392 3.027 ( 4.886 -4.003 -0.982) 6.392 3.189 ( -2.877 -0.080 -0.223) 2.887 3.189 ( 2.877 -0.080 -0.223) 2.887 3.390 ( -0.805 -4.445 1.351) 4.715 3.390 ( 0.805 -4.445 1.351) 4.715 3.700 ( -1.369 -3.049 -5.176) 6.161 3.700 ( 1.369 -3.049 -5.176) 6.161 3.796 ( -0.511 -1.593 -1.256) 2.092 3.796 ( 0.511 -1.593 -1.256) 2.092 3.969 ( -1.037 -3.734 0.609) 3.923 3.969 ( 1.037 -3.734 0.609) 3.923 4.271 ( -1.127 1.630 1.034) 2.235 4.271 ( 1.127 1.630 1.034) 2.235 4.377 ( -2.408 -0.947 2.944) 3.919 4.377 ( 2.408 -0.947 2.944) 3.919 4.588 ( -1.660 3.624 0.505) 4.018 4.588 ( 1.660 3.624 0.505) 4.018 5.211 ( -5.641 -8.682 0.553) 10.368 5.211 ( 5.641 -8.682 0.553) 10.368 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 10.239 3.202) 10.728 0.972 ( 0.000 14.367 2.942) 14.665 1.298 ( 0.000 3.888 -7.648) 8.580 1.322 ( 0.000 16.370 -5.355) 17.224 1.445 ( 0.000 14.262 6.238) 15.567 1.553 ( 0.000 6.583 3.515) 7.463 1.857 ( 0.000 11.918 3.724) 12.487 2.004 ( 0.000 -0.169 -0.889) 0.905 2.134 ( 0.000 -3.856 0.046) 3.857 2.195 ( 0.000 8.557 2.063) 8.802 2.289 ( 0.000 3.515 -2.853) 4.528 2.386 ( 0.000 -4.519 -1.393) 4.729 2.558 ( 0.000 -8.627 -0.457) 8.639 2.566 ( 0.000 -2.182 -0.469) 2.232 2.714 ( 0.000 -2.964 5.811) 6.523 2.848 ( 0.000 0.225 0.406) 0.464 2.933 ( 0.000 -5.070 -1.781) 5.374 3.070 ( 0.000 2.049 -0.818) 2.206 3.176 ( 0.000 -6.878 -2.616) 7.358 3.247 ( 0.000 -0.931 0.411) 1.017 3.368 ( 0.000 -1.654 -8.614) 8.772 3.372 ( 0.000 -0.791 -3.580) 3.667 3.468 ( 0.000 2.107 -1.465) 2.566 3.501 ( 0.000 -5.353 -2.969) 6.122 3.712 ( 0.000 -2.776 3.202) 4.237 3.742 ( 0.000 -3.271 5.740) 6.607 3.915 ( 0.000 2.811 1.900) 3.393 3.963 ( 0.000 3.495 0.963) 3.625 4.166 ( 0.000 -1.447 2.074) 2.529 4.296 ( 0.000 0.407 -1.035) 1.113 4.306 ( 0.000 -0.921 1.475) 1.739 4.439 ( 0.000 -2.141 -0.569) 2.216 4.638 ( 0.000 0.976 -2.789) 2.955 4.718 ( 0.000 -1.944 -5.585) 5.914 5.021 ( 0.000 -2.036 6.352) 6.670 5.273 ( 0.000 -7.755 0.221) 7.759 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 1.228 10.373 2.011) 10.637 0.946 ( -1.697 12.303 2.284) 12.628 1.171 ( -7.251 14.983 -3.635) 17.038 1.291 ( -6.761 2.115 -4.971) 8.655 1.451 ( 1.418 11.280 2.813) 11.711 1.524 ( -1.850 4.468 0.349) 4.849 1.783 ( -11.440 -1.427 5.386) 12.725 1.903 ( -11.846 -0.346 1.485) 11.944 1.977 ( -1.852 10.739 0.662) 10.918 2.140 ( 1.058 10.218 3.650) 10.901 2.462 ( 4.649 2.672 -4.002) 6.691 2.496 ( 10.001 1.533 -1.986) 10.311 2.575 ( 1.634 -4.342 -0.647) 4.684 2.602 ( 4.224 -8.360 -1.163) 9.438 2.809 ( 1.966 0.786 -0.347) 2.145 2.836 ( 4.211 -1.290 5.045) 6.697 2.891 ( -3.256 -3.845 -1.544) 5.270 3.034 ( -2.989 0.374 0.007) 3.012 3.177 ( 0.448 -5.441 -3.416) 6.440 3.285 ( 0.887 -1.593 0.249) 1.841 3.340 ( -1.249 -1.081 -0.813) 1.841 3.400 ( -0.861 0.401 -6.701) 6.768 3.484 ( 4.125 -1.456 -3.603) 5.667 3.537 ( 2.459 -4.188 -2.863) 5.638 3.697 ( 0.956 -2.469 1.935) 3.279 3.796 ( 2.426 -1.831 3.444) 4.594 3.905 ( -0.951 1.117 2.116) 2.575 3.955 ( -0.824 2.829 1.013) 3.115 4.184 ( 1.697 -1.949 1.770) 3.132 4.294 ( -0.394 0.475 -0.318) 0.694 4.298 ( -0.391 -1.363 1.451) 2.028 4.422 ( -1.427 -2.507 0.581) 2.943 4.630 ( -0.552 1.393 -1.863) 2.391 4.734 ( 0.967 -1.699 -5.668) 5.996 4.975 ( -3.400 -2.561 6.838) 8.055 5.244 ( -2.796 -7.803 -0.455) 8.301 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -1.030 7.720 0.885) 7.838 0.919 ( -1.145 5.980 1.122) 6.191 1.061 ( -4.096 7.445 -3.365) 9.140 1.146 ( -4.306 8.580 -1.716) 9.752 1.428 ( -3.672 -1.603 0.842) 4.094 1.502 ( -3.448 1.718 2.416) 4.547 1.516 ( -7.708 3.430 0.496) 8.451 1.636 ( -10.165 0.178 0.294) 10.171 2.030 ( 4.159 13.256 5.609) 14.982 2.160 ( -0.327 12.203 5.790) 13.511 2.563 ( 4.232 2.053 -3.610) 5.929 2.608 ( 3.471 -3.820 -5.501) 7.543 2.649 ( 3.840 1.535 2.001) 4.594 2.745 ( 6.938 -2.746 -4.088) 8.508 2.776 ( -2.326 -0.901 -0.925) 2.660 2.829 ( -1.952 2.834 0.366) 3.461 2.936 ( 0.037 -3.035 1.450) 3.363 3.015 ( 2.578 -1.632 0.369) 3.073 3.172 ( -0.536 -1.047 -3.109) 3.324 3.248 ( -2.791 -1.423 -2.616) 4.082 3.323 ( -0.592 -1.772 1.589) 2.452 3.371 ( -1.724 1.336 -0.218) 2.192 3.579 ( 3.782 -2.847 -5.574) 7.313 3.596 ( 2.683 -4.389 -3.797) 6.393 3.744 ( 2.505 -1.649 -1.100) 3.195 3.811 ( -1.039 0.775 -0.455) 1.374 3.888 ( 0.040 -2.066 4.266) 4.740 3.934 ( -1.072 0.029 1.624) 1.946 4.227 ( 2.015 -2.255 0.718) 3.108 4.286 ( -0.537 -0.292 -0.563) 0.831 4.301 ( 1.105 -2.081 3.406) 4.141 4.386 ( -1.898 -2.572 2.560) 4.095 4.625 ( 0.251 1.881 -0.170) 1.905 4.718 ( -2.934 1.639 -1.604) 3.724 4.948 ( 2.034 -6.508 2.981) 7.442 5.158 ( -5.213 -7.979 -1.246) 9.612 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -5.255 1.898 1.765) 5.859 0.836 ( 5.255 1.898 1.765) 5.859 1.065 ( -4.511 6.256 -3.376) 8.420 1.065 ( 4.511 6.256 -3.376) 8.420 1.381 ( -1.659 1.818 2.268) 3.347 1.381 ( 1.659 1.818 2.268) 3.347 1.518 ( -2.409 2.481 -0.134) 3.460 1.518 ( 2.409 2.481 -0.134) 3.460 2.116 ( -3.576 12.216 6.048) 14.092 2.116 ( 3.576 12.216 6.048) 14.092 2.631 ( -2.306 0.432 -5.056) 5.574 2.631 ( 2.306 0.432 -5.056) 5.574 2.731 ( -3.369 -2.628 -0.952) 4.377 2.731 ( 3.369 -2.628 -0.952) 4.377 2.798 ( -2.482 1.823 1.897) 3.617 2.798 ( 2.482 1.823 1.897) 3.617 2.991 ( -4.838 -0.612 -2.651) 5.551 2.991 ( 4.838 -0.612 -2.651) 5.551 3.196 ( -2.276 0.040 -2.451) 3.345 3.196 ( 2.276 0.040 -2.451) 3.345 3.332 ( -1.523 -0.766 1.856) 2.520 3.332 ( 1.523 -0.766 1.856) 2.520 3.624 ( -0.352 -3.552 -4.784) 5.969 3.624 ( 0.352 -3.552 -4.784) 5.969 3.781 ( -1.334 -0.175 -1.751) 2.208 3.781 ( 1.334 -0.175 -1.751) 2.208 3.908 ( -1.366 -2.252 3.314) 4.233 3.908 ( 1.366 -2.252 3.314) 4.233 4.264 ( -1.503 -1.814 -0.052) 2.356 4.264 ( 1.503 -1.814 -0.052) 2.356 4.341 ( -2.290 -2.104 3.715) 4.845 4.341 ( 2.290 -2.104 3.715) 4.845 4.651 ( -2.470 2.434 0.927) 3.590 4.651 ( 2.470 2.434 0.927) 3.590 5.039 ( -5.668 -8.082 -0.742) 9.899 5.039 ( 5.668 -8.082 -0.742) 9.899 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.000 9.529 -2.905) 9.962 1.253 ( 0.000 13.115 5.177) 14.100 1.287 ( 0.000 -4.097 -9.875) 10.691 1.589 ( 0.000 7.056 -4.603) 8.425 1.668 ( 0.000 5.176 4.397) 6.792 1.679 ( 0.000 8.099 4.160) 9.105 1.892 ( 0.000 -3.189 8.769) 9.331 2.025 ( 0.000 -0.273 0.786) 0.832 2.180 ( 0.000 4.377 -1.231) 4.547 2.314 ( 0.000 -2.576 -0.590) 2.643 2.316 ( 0.000 4.473 0.402) 4.491 2.326 ( 0.000 1.377 0.551) 1.483 2.428 ( 0.000 -2.579 -1.677) 3.076 2.528 ( 0.000 -2.731 -2.289) 3.563 2.710 ( 0.000 1.704 1.227) 2.100 2.824 ( 0.000 -4.777 -3.153) 5.724 2.876 ( 0.000 1.872 -0.190) 1.882 3.022 ( 0.000 -6.222 -4.915) 7.929 3.120 ( 0.000 1.199 2.152) 2.464 3.216 ( 0.000 -2.744 2.434) 3.667 3.339 ( 0.000 -0.380 -5.544) 5.557 3.356 ( 0.000 -0.460 -2.068) 2.119 3.435 ( 0.000 -0.845 -2.671) 2.802 3.486 ( 0.000 -0.529 -2.970) 3.017 3.674 ( 0.000 -1.306 5.720) 5.867 3.681 ( 0.000 -2.349 5.655) 6.123 3.989 ( 0.000 3.332 0.831) 3.435 4.012 ( 0.000 1.388 1.164) 1.812 4.177 ( 0.000 3.175 1.889) 3.694 4.290 ( 0.000 -0.541 0.610) 0.815 4.294 ( 0.000 -0.507 -0.807) 0.953 4.383 ( 0.000 -3.552 -1.041) 3.702 4.651 ( 0.000 0.408 -3.425) 3.449 4.683 ( 0.000 -1.435 -4.549) 4.770 4.984 ( 0.000 -1.045 4.333) 4.457 5.114 ( 0.000 -7.329 1.088) 7.409 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.947 9.076 -2.578) 9.482 1.181 ( -6.212 10.622 3.607) 12.823 1.270 ( -2.933 -3.570 -8.003) 9.241 1.418 ( -11.151 5.593 -3.962) 13.089 1.561 ( -8.633 4.657 3.848) 10.537 1.677 ( -1.993 7.211 2.764) 7.975 1.742 ( -8.514 -0.558 4.842) 9.811 1.855 ( -13.258 -3.525 1.287) 13.779 2.176 ( 2.317 6.755 0.886) 7.196 2.358 ( 4.637 10.679 1.399) 11.725 2.429 ( 5.438 -3.128 -1.114) 6.372 2.455 ( 2.160 -3.241 0.327) 3.909 2.494 ( 4.921 -4.802 -2.601) 7.352 2.580 ( 9.262 1.910 -1.895) 9.645 2.778 ( 3.955 -3.378 3.850) 6.471 2.783 ( -2.679 -3.480 -2.884) 5.254 2.885 ( 1.891 2.897 -2.476) 4.255 3.055 ( -1.223 -0.984 -1.092) 1.912 3.072 ( 0.321 -1.509 0.873) 1.773 3.230 ( -0.368 -4.078 1.215) 4.271 3.340 ( 0.276 1.080 0.659) 1.295 3.411 ( 1.259 1.169 -7.540) 7.733 3.426 ( 3.547 -2.614 -1.858) 4.782 3.506 ( 1.309 -1.128 -3.370) 3.787 3.668 ( 1.533 -0.094 3.858) 4.153 3.749 ( 3.538 -2.603 4.954) 6.621 3.953 ( -2.909 2.950 0.661) 4.195 4.003 ( -1.525 1.354 0.759) 2.176 4.178 ( 0.333 2.016 1.922) 2.805 4.275 ( -1.106 -0.766 0.655) 1.497 4.289 ( -0.559 -0.758 -0.574) 1.103 4.362 ( -1.637 -3.449 0.424) 3.841 4.650 ( -0.035 0.712 -2.505) 2.605 4.696 ( 1.253 -1.797 -4.339) 4.861 4.938 ( -3.976 -0.665 4.328) 5.914 5.085 ( -2.809 -7.417 0.376) 7.940 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -5.554 7.019 -0.594) 8.971 1.022 ( -8.170 4.273 2.091) 9.454 1.136 ( -6.456 0.775 -2.666) 7.028 1.237 ( -8.823 -4.133 -3.020) 10.200 1.429 ( -0.466 7.555 1.898) 7.804 1.573 ( -5.532 4.625 1.167) 7.305 1.620 ( -4.532 2.220 -0.266) 5.054 1.661 ( -4.136 3.694 -0.695) 5.589 2.247 ( 3.935 7.631 1.189) 8.667 2.381 ( -1.286 7.341 0.293) 7.459 2.476 ( 1.492 -4.840 -0.579) 5.098 2.544 ( 3.471 -2.420 -2.805) 5.077 2.592 ( 3.290 -4.518 -1.310) 5.740 2.673 ( -1.790 -1.776 3.686) 4.466 2.807 ( 4.118 -1.349 -4.900) 6.541 2.858 ( 4.388 -5.162 4.471) 8.117 2.933 ( 1.128 5.023 -0.802) 5.210 3.021 ( 0.991 3.550 2.060) 4.222 3.122 ( 2.063 -3.355 -0.693) 3.999 3.189 ( -2.373 -3.967 0.814) 4.693 3.349 ( 1.021 3.901 -0.590) 4.075 3.428 ( -0.109 3.697 -4.604) 5.906 3.523 ( 3.917 -2.831 -2.223) 5.319 3.542 ( 2.134 -1.953 -3.585) 4.606 3.725 ( 3.289 0.117 0.098) 3.292 3.806 ( 1.728 -1.672 2.641) 3.571 3.880 ( -3.586 1.622 0.851) 4.026 3.944 ( -3.699 0.229 0.672) 3.767 4.198 ( 1.487 0.083 1.548) 2.148 4.257 ( -0.716 -1.122 1.234) 1.815 4.276 ( -0.206 -1.369 0.450) 1.456 4.327 ( -1.584 -3.114 2.388) 4.232 4.656 ( 0.885 1.469 -0.643) 1.832 4.730 ( 1.160 -0.619 -3.033) 3.306 4.850 ( -2.894 -2.382 3.133) 4.885 4.999 ( -5.161 -7.444 -0.806) 9.094 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -2.283 3.963 1.434) 4.793 0.896 ( 2.283 3.963 1.434) 4.793 1.089 ( -3.267 -3.327 -1.032) 4.776 1.089 ( 3.267 -3.327 -1.032) 4.776 1.485 ( -3.663 7.624 -0.345) 8.465 1.485 ( 3.663 7.624 -0.345) 8.465 1.594 ( -1.610 3.871 -1.385) 4.416 1.594 ( 1.610 3.871 -1.385) 4.416 2.328 ( -3.507 7.273 0.282) 8.080 2.328 ( 3.507 7.273 0.282) 8.080 2.527 ( -3.054 -7.177 -3.244) 8.447 2.527 ( 3.054 -7.177 -3.244) 8.447 2.647 ( -1.657 -0.746 3.112) 3.603 2.647 ( 1.657 -0.746 3.112) 3.603 2.862 ( -1.885 -2.987 -0.300) 3.545 2.862 ( 1.885 -2.987 -0.300) 3.545 3.009 ( -3.256 3.810 1.010) 5.112 3.009 ( 3.256 3.810 1.010) 5.112 3.154 ( -1.201 -3.435 0.281) 3.649 3.154 ( 1.201 -3.435 0.281) 3.649 3.394 ( -2.692 5.772 -1.909) 6.649 3.394 ( 2.692 5.772 -1.909) 6.649 3.568 ( -0.274 -2.399 -2.857) 3.740 3.568 ( 0.274 -2.399 -2.857) 3.740 3.790 ( -2.857 1.230 -2.232) 3.828 3.790 ( 2.857 1.230 -2.232) 3.828 3.870 ( -2.805 -1.809 2.894) 4.418 3.870 ( 2.805 -1.809 2.894) 4.418 4.231 ( -1.564 -0.701 0.849) 1.913 4.231 ( 1.564 -0.701 0.849) 1.913 4.294 ( -1.528 -2.537 2.598) 3.939 4.294 ( 1.528 -2.537 2.598) 3.939 4.696 ( -2.861 2.419 0.600) 3.794 4.696 ( 2.861 2.419 0.600) 3.794 4.886 ( -4.956 -6.924 -1.066) 8.582 4.886 ( 4.956 -6.924 -1.066) 8.582 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 -7.734 -7.532) 10.796 1.159 ( 0.000 7.734 -7.532) 10.796 1.507 ( 0.000 -11.084 3.886) 11.745 1.507 ( 0.000 11.084 3.886) 11.745 1.747 ( 0.000 -1.337 3.821) 4.048 1.747 ( 0.000 1.337 3.821) 4.048 1.954 ( 0.000 -5.959 2.437) 6.438 1.954 ( 0.000 5.959 2.437) 6.438 2.253 ( 0.000 -3.676 -2.610) 4.508 2.253 ( 0.000 3.676 -2.610) 4.508 2.346 ( 0.000 -0.125 0.978) 0.986 2.346 ( 0.000 0.125 0.978) 0.986 2.461 ( 0.000 -3.197 0.316) 3.212 2.461 ( 0.000 3.197 0.316) 3.212 2.757 ( 0.000 -2.378 -2.393) 3.373 2.757 ( 0.000 2.378 -2.393) 3.373 2.922 ( 0.000 -3.385 -3.862) 5.136 2.922 ( 0.000 3.385 -3.862) 5.136 3.152 ( 0.000 -2.495 2.068) 3.241 3.152 ( 0.000 2.495 2.068) 3.241 3.351 ( 0.000 -0.505 -1.437) 1.523 3.351 ( 0.000 0.505 -1.437) 1.523 3.453 ( 0.000 -2.107 -2.836) 3.533 3.453 ( 0.000 2.107 -2.836) 3.533 3.658 ( 0.000 -0.061 5.701) 5.702 3.658 ( 0.000 0.061 5.701) 5.702 4.023 ( 0.000 -0.300 1.307) 1.341 4.023 ( 0.000 0.300 1.307) 1.341 4.275 ( 0.000 -3.346 -0.542) 3.389 4.275 ( 0.000 3.346 -0.542) 3.389 4.295 ( 0.000 -2.837 0.109) 2.840 4.295 ( 0.000 2.837 0.109) 2.840 4.661 ( 0.000 -0.719 -3.847) 3.914 4.661 ( 0.000 0.719 -3.847) 3.914 5.002 ( 0.000 -3.246 2.364) 4.016 5.002 ( 0.000 3.246 2.364) 4.016 ======================= Grid point 114 (46/72) ======================= q-point: ( 0.17 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.715 -6.594 -6.247) 9.112 1.163 ( -0.715 6.594 -6.247) 9.112 1.368 ( -11.204 -7.288 2.150) 13.538 1.368 ( -11.204 7.288 2.150) 13.538 1.695 ( -5.580 -5.356 2.168) 8.032 1.695 ( -5.580 5.356 2.168) 8.032 1.782 ( -9.036 -3.597 2.897) 10.148 1.782 ( -9.036 3.597 2.897) 10.148 2.312 ( 3.699 -7.460 -2.288) 8.636 2.312 ( 3.699 7.460 -2.288) 8.636 2.433 ( 2.324 -0.547 -1.826) 3.006 2.433 ( 2.324 0.547 -1.826) 3.006 2.538 ( 8.263 -5.516 2.118) 10.158 2.538 ( 8.263 5.516 2.118) 10.158 2.742 ( -1.125 -0.531 -0.039) 1.244 2.742 ( -1.125 0.531 -0.039) 1.244 2.963 ( 3.470 -4.801 -3.024) 6.651 2.963 ( 3.470 4.801 -3.024) 6.651 3.140 ( -1.356 -4.394 2.418) 5.196 3.140 ( -1.356 4.394 2.418) 5.196 3.372 ( 2.464 -2.046 0.077) 3.204 3.372 ( 2.464 2.046 0.077) 3.204 3.463 ( 1.104 -2.786 -5.407) 6.182 3.463 ( 1.104 2.786 -5.407) 6.182 3.695 ( 2.890 -2.417 4.801) 6.102 3.695 ( 2.890 2.417 4.801) 6.102 4.000 ( -2.320 -1.426 0.788) 2.835 4.000 ( -2.320 1.426 0.788) 2.835 4.249 ( -1.678 -3.091 -0.128) 3.520 4.249 ( -1.678 3.091 -0.128) 3.520 4.291 ( -0.609 -2.210 0.769) 2.418 4.291 ( -0.609 2.210 0.769) 2.418 4.667 ( 0.591 -1.061 -3.189) 3.413 4.667 ( 0.591 1.061 -3.189) 3.413 4.966 ( -3.268 -3.754 1.902) 5.329 4.966 ( -3.268 3.754 1.902) 5.329 ======================= Grid point 116 (47/72) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -7.530 -2.698 -0.803) 8.039 1.064 ( -7.530 2.698 -0.803) 8.039 1.139 ( -9.746 -2.488 0.576) 10.075 1.139 ( -9.746 2.488 0.576) 10.075 1.577 ( -1.501 -4.658 -1.265) 5.055 1.577 ( -1.501 4.658 -1.265) 5.055 1.682 ( -3.319 -2.748 0.317) 4.321 1.682 ( -3.319 2.748 0.317) 4.321 2.374 ( 2.156 -5.692 -3.298) 6.922 2.374 ( 2.156 5.692 -3.298) 6.922 2.443 ( -0.845 -1.134 -3.786) 4.041 2.443 ( -0.845 1.134 -3.786) 4.041 2.688 ( 4.510 -3.819 4.569) 7.470 2.688 ( 4.510 3.819 4.569) 7.470 2.730 ( 0.259 -1.577 2.522) 2.985 2.730 ( 0.259 1.577 2.522) 2.985 3.039 ( 3.165 -4.521 -0.846) 5.583 3.039 ( 3.165 4.521 -0.846) 5.583 3.109 ( -1.091 -3.721 2.242) 4.479 3.109 ( -1.091 3.721 2.242) 4.479 3.445 ( 3.730 -4.769 -0.910) 6.122 3.445 ( 3.730 4.769 -0.910) 6.122 3.496 ( 1.609 -2.681 -4.810) 5.737 3.496 ( 1.609 2.681 -4.810) 5.737 3.757 ( 2.925 -2.643 2.167) 4.498 3.757 ( 2.925 2.643 2.167) 4.498 3.925 ( -4.586 -2.046 -0.250) 5.028 3.925 ( -4.586 2.046 -0.250) 5.028 4.229 ( 0.029 -2.167 1.094) 2.428 4.229 ( 0.029 2.167 1.094) 2.428 4.272 ( -1.147 -1.749 1.544) 2.600 4.272 ( -1.147 1.749 1.544) 2.600 4.693 ( 2.214 -2.248 -1.741) 3.604 4.693 ( 2.214 2.248 -1.741) 3.604 4.874 ( -5.211 -4.322 0.884) 6.827 4.874 ( -5.211 4.322 0.884) 6.827 ======================= Grid point 118 (48/72) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -1.036 -5.146 1.097) 5.363 0.992 ( 0.082 -5.120 1.097) 5.237 0.992 ( -0.082 5.120 1.097) 5.237 0.992 ( 1.036 5.146 1.097) 5.363 1.611 ( -2.800 -3.096 -1.986) 4.623 1.611 ( 0.909 -2.799 -1.986) 3.550 1.611 ( -0.909 2.799 -1.986) 3.550 1.611 ( 2.800 3.096 -1.986) 4.623 2.413 ( -1.187 -3.672 -4.031) 5.581 2.413 ( 0.619 -3.637 -4.031) 5.464 2.413 ( -0.619 3.637 -4.031) 5.464 2.413 ( 1.187 3.672 -4.031) 5.581 2.734 ( -0.511 -7.493 4.450) 8.730 2.734 ( 0.496 -7.493 4.450) 8.729 2.734 ( -0.496 7.493 4.450) 8.729 2.734 ( 0.511 7.493 4.450) 8.730 3.087 ( -1.410 -3.329 0.764) 3.695 3.087 ( 1.338 -3.321 0.764) 3.661 3.087 ( -1.338 3.321 0.764) 3.661 3.087 ( 1.410 3.329 0.764) 3.695 3.504 ( -1.273 -4.346 -2.162) 5.018 3.504 ( 1.207 -4.341 -2.162) 4.998 3.504 ( -1.207 4.341 -2.162) 4.998 3.504 ( 1.273 4.346 -2.162) 5.018 3.828 ( -3.943 -2.144 -0.270) 4.496 3.828 ( -0.639 -0.902 -0.270) 1.138 3.828 ( 0.639 0.902 -0.270) 1.138 3.828 ( 3.943 2.144 -0.270) 4.496 4.246 ( -1.157 -1.903 1.715) 2.811 4.246 ( 0.988 -1.879 1.715) 2.729 4.246 ( -0.988 1.879 1.715) 2.729 4.246 ( 1.157 1.903 1.715) 2.811 4.766 ( -4.194 -4.580 -0.298) 6.217 4.766 ( 2.134 -4.209 -0.298) 4.729 4.766 ( -2.134 4.209 -0.298) 4.729 4.766 ( 4.194 4.580 -0.298) 6.217 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 0.000 7.976) 7.976 0.350 ( 0.000 0.000 8.793) 8.793 0.463 ( 0.000 0.000 -8.514) 8.514 0.515 ( 0.000 0.000 -7.515) 7.515 0.974 ( 0.000 0.000 20.147) 20.147 1.318 ( 0.000 0.000 -14.097) 14.097 1.463 ( 0.000 0.000 4.413) 4.413 1.552 ( 0.000 0.000 -4.251) 4.251 1.799 ( 0.000 0.000 17.224) 17.224 2.091 ( 0.000 0.000 -10.742) 10.742 2.369 ( 0.000 0.000 3.358) 3.358 2.494 ( 0.000 0.000 -9.821) 9.821 2.924 ( 0.000 0.000 3.850) 3.850 2.942 ( 0.000 0.000 4.306) 4.306 2.974 ( 0.000 0.000 5.173) 5.173 2.988 ( 0.000 0.000 -1.129) 1.129 3.000 ( 0.000 0.000 -3.581) 3.581 3.102 ( 0.000 0.000 3.668) 3.668 3.125 ( 0.000 0.000 -8.123) 8.123 3.178 ( 0.000 0.000 -3.647) 3.647 3.436 ( 0.000 0.000 7.233) 7.233 3.521 ( 0.000 0.000 5.010) 5.010 3.559 ( 0.000 0.000 -2.807) 2.807 3.615 ( 0.000 0.000 -2.919) 2.919 3.668 ( 0.000 0.000 -1.801) 1.801 3.747 ( 0.000 0.000 -6.860) 6.860 3.962 ( 0.000 0.000 1.507) 1.507 3.994 ( 0.000 0.000 -1.523) 1.523 4.235 ( 0.000 0.000 0.707) 0.707 4.247 ( 0.000 0.000 -0.506) 0.506 4.453 ( 0.000 0.000 6.077) 6.077 4.515 ( 0.000 0.000 0.702) 0.702 4.536 ( 0.000 0.000 -0.908) 0.908 4.555 ( 0.000 0.000 -3.676) 3.676 5.224 ( 0.000 0.000 9.481) 9.481 5.397 ( 0.000 0.000 -7.436) 7.436 ======================= Grid point 155 (50/72) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 11.399 0.000 6.105) 12.931 0.565 ( 17.614 0.000 4.532) 18.188 0.620 ( 8.736 0.000 -5.964) 10.578 0.651 ( 15.218 0.000 -3.948) 15.722 0.981 ( 0.703 0.000 17.281) 17.296 1.260 ( -4.345 0.000 -10.068) 10.965 1.436 ( -2.535 0.000 4.050) 4.778 1.519 ( -3.129 0.000 -3.994) 5.074 1.800 ( 0.010 0.000 14.226) 14.226 2.038 ( -4.545 0.000 -7.673) 8.918 2.250 ( -8.426 0.000 1.638) 8.583 2.378 ( -9.324 0.000 -11.189) 14.564 2.887 ( -4.580 0.000 5.249) 6.966 2.893 ( -2.445 0.000 2.958) 3.837 2.939 ( -3.996 0.000 -1.330) 4.211 2.957 ( -2.475 0.000 0.844) 2.615 3.079 ( 3.597 0.000 0.806) 3.687 3.151 ( 2.254 0.000 -5.771) 6.195 3.157 ( 3.416 0.000 1.400) 3.691 3.202 ( 1.843 0.000 -2.746) 3.307 3.397 ( -0.450 0.000 4.189) 4.213 3.485 ( -3.181 0.000 -3.103) 4.444 3.637 ( 7.684 0.000 3.528) 8.455 3.674 ( 3.352 0.000 1.167) 3.550 3.739 ( 7.094 0.000 -4.170) 8.229 3.764 ( 0.606 0.000 -5.297) 5.332 3.962 ( -0.032 0.000 1.318) 1.319 3.989 ( -0.431 0.000 -1.289) 1.359 4.235 ( 0.063 0.000 0.595) 0.599 4.246 ( -0.100 0.000 -0.440) 0.451 4.354 ( -6.409 0.000 5.602) 8.512 4.436 ( -5.091 0.000 -3.080) 5.951 4.543 ( 0.564 0.000 2.318) 2.386 4.593 ( -0.088 0.000 -2.269) 2.271 5.283 ( 4.975 0.000 8.736) 10.053 5.443 ( 3.154 0.000 -7.117) 7.784 ======================= Grid point 156 (51/72) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 11.200 0.000 3.641) 11.777 0.820 ( 8.793 0.000 -3.443) 9.443 0.854 ( 7.786 0.000 9.755) 12.481 0.976 ( 3.264 0.000 1.152) 3.461 1.015 ( 12.228 0.000 7.035) 14.107 1.229 ( 3.531 0.000 -8.619) 9.314 1.364 ( -3.874 0.000 2.776) 4.766 1.426 ( -5.441 0.000 -3.213) 6.319 1.792 ( -0.622 0.000 12.806) 12.821 1.936 ( -4.506 0.000 1.475) 4.742 2.080 ( -7.255 0.000 -3.916) 8.245 2.149 ( -11.346 0.000 -10.809) 15.670 2.803 ( -2.430 0.000 1.853) 3.056 2.844 ( -1.764 0.000 1.774) 2.501 2.864 ( -4.734 0.000 -2.386) 5.301 2.865 ( -2.791 0.000 -0.153) 2.795 3.112 ( 0.086 0.000 2.310) 2.312 3.152 ( -1.658 0.000 -1.045) 1.960 3.218 ( 2.211 0.000 0.220) 2.222 3.237 ( 1.209 0.000 -1.572) 1.983 3.446 ( 3.563 0.000 0.094) 3.564 3.485 ( 2.770 0.000 -2.622) 3.814 3.688 ( -0.547 0.000 -0.997) 1.137 3.706 ( -2.770 0.000 -2.474) 3.714 3.866 ( 9.447 0.000 3.069) 9.933 3.943 ( 10.558 0.000 -4.145) 11.342 3.962 ( 0.106 0.000 0.801) 0.808 3.978 ( -0.567 0.000 -0.686) 0.890 4.219 ( -6.398 0.000 6.087) 8.831 4.237 ( 0.113 0.000 0.326) 0.345 4.243 ( -0.154 0.000 -0.255) 0.298 4.326 ( -5.956 0.000 -4.877) 7.698 4.543 ( -0.203 0.000 1.675) 1.687 4.567 ( -1.572 0.000 -0.474) 1.642 5.395 ( 4.992 0.000 5.470) 7.405 5.489 ( 0.830 0.000 -3.661) 3.754 ======================= Grid point 157 (52/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -2.310 0.000 0.646) 2.399 0.908 ( 2.310 0.000 0.646) 2.399 0.938 ( -2.506 0.000 9.470) 9.796 0.938 ( 2.506 0.000 9.470) 9.796 1.266 ( -5.484 0.000 -4.230) 6.926 1.266 ( 5.484 0.000 -4.230) 6.926 1.329 ( -2.108 0.000 -0.779) 2.247 1.329 ( 2.108 0.000 -0.779) 2.247 1.827 ( -5.346 0.000 8.649) 10.168 1.827 ( 5.346 0.000 8.649) 10.168 1.998 ( -1.223 0.000 -7.922) 8.016 1.998 ( 1.223 0.000 -7.922) 8.016 2.795 ( -1.550 0.000 -1.433) 2.111 2.795 ( 1.550 0.000 -1.433) 2.111 2.830 ( -0.473 0.000 0.781) 0.913 2.830 ( 0.473 0.000 0.781) 0.913 3.119 ( -1.013 0.000 0.566) 1.161 3.119 ( 1.013 0.000 0.566) 1.161 3.246 ( -0.438 0.000 -0.648) 0.782 3.246 ( 0.438 0.000 -0.648) 0.782 3.513 ( -1.626 0.000 -1.077) 1.951 3.513 ( 1.626 0.000 -1.077) 1.951 3.666 ( -0.289 0.000 -2.186) 2.205 3.666 ( 0.289 0.000 -2.186) 2.205 3.967 ( -0.383 0.000 0.077) 0.391 3.967 ( 0.383 0.000 0.077) 0.391 4.048 ( -6.652 0.000 4.075) 7.801 4.048 ( 6.652 0.000 4.075) 7.801 4.175 ( -7.594 0.000 -4.052) 8.607 4.175 ( 7.594 0.000 -4.052) 8.607 4.240 ( -0.149 0.000 0.016) 0.150 4.240 ( 0.149 0.000 0.016) 0.150 4.545 ( -0.487 0.000 0.796) 0.933 4.545 ( 0.487 0.000 0.796) 0.933 5.474 ( -2.291 0.000 1.022) 2.509 5.474 ( 2.291 0.000 1.022) 2.509 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 11.608 4.698) 12.523 0.538 ( 0.000 8.742 -4.211) 9.703 0.596 ( 0.000 16.382 3.831) 16.824 0.710 ( 0.000 15.344 -5.722) 16.376 1.056 ( 0.000 8.644 18.207) 20.155 1.329 ( 0.000 2.233 -8.549) 8.836 1.501 ( 0.000 3.307 5.815) 6.689 1.658 ( 0.000 8.270 -9.699) 12.746 1.885 ( 0.000 8.302 12.969) 15.399 2.095 ( 0.000 0.739 -7.449) 7.486 2.344 ( 0.000 -2.243 3.721) 4.344 2.467 ( 0.000 -2.419 -8.466) 8.805 2.862 ( 0.000 -6.200 3.549) 7.144 2.899 ( 0.000 -4.573 2.337) 5.135 2.923 ( 0.000 -2.450 1.416) 2.830 2.933 ( 0.000 -2.282 -1.095) 2.531 2.969 ( 0.000 -3.895 0.683) 3.954 3.077 ( 0.000 -1.537 -3.571) 3.888 3.192 ( 0.000 2.899 -2.615) 3.904 3.216 ( 0.000 2.732 -2.911) 3.992 3.430 ( 0.000 -1.101 4.936) 5.057 3.485 ( 0.000 -7.180 -0.581) 7.204 3.492 ( 0.000 -2.432 4.828) 5.406 3.609 ( 0.000 -2.898 -6.140) 6.789 3.692 ( 0.000 4.665 1.467) 4.891 3.756 ( 0.000 0.850 -4.816) 4.891 3.932 ( 0.000 -1.344 0.895) 1.615 3.951 ( 0.000 -2.940 -1.198) 3.175 4.242 ( 0.000 0.743 0.091) 0.749 4.243 ( 0.000 -0.163 0.021) 0.165 4.445 ( 0.000 -1.585 5.728) 5.943 4.515 ( 0.000 -1.785 -0.401) 1.830 4.557 ( 0.000 1.973 -0.271) 1.992 4.592 ( 0.000 3.235 -4.795) 5.785 5.230 ( 0.000 0.210 9.257) 9.259 5.396 ( 0.000 -0.616 -6.964) 6.992 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.17 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 8.017 4.851 3.249) 9.917 0.571 ( 5.000 2.253 -3.732) 6.634 0.748 ( 10.305 10.774 7.487) 16.683 0.877 ( 12.059 14.149 -5.752) 19.460 1.069 ( 1.125 8.789 12.679) 15.469 1.249 ( -4.957 0.752 -4.807) 6.946 1.524 ( 0.542 7.172 4.022) 8.241 1.634 ( -3.283 9.721 -5.544) 11.662 1.859 ( -1.874 5.574 10.809) 12.305 2.028 ( -4.695 -1.089 -5.265) 7.138 2.249 ( -6.802 0.215 1.307) 6.929 2.371 ( -7.723 -0.093 -9.761) 12.447 2.832 ( -3.082 -5.047 2.725) 6.511 2.856 ( -4.155 -2.506 2.337) 5.385 2.897 ( -1.989 -3.413 2.258) 4.550 2.964 ( 1.505 -1.092 -0.142) 1.865 3.036 ( 3.958 -4.009 0.012) 5.633 3.076 ( 0.874 -2.678 -3.832) 4.755 3.217 ( 0.053 1.466 -1.683) 2.233 3.224 ( 0.518 2.154 -1.795) 2.851 3.403 ( -0.089 -0.145 2.792) 2.797 3.437 ( -1.998 -4.856 -0.305) 5.260 3.578 ( 6.306 -4.700 2.354) 8.210 3.661 ( 4.046 -4.348 -5.358) 7.999 3.716 ( 1.855 2.452 1.350) 3.358 3.763 ( 0.433 -0.104 -3.404) 3.433 3.949 ( 1.383 -0.777 0.486) 1.659 3.965 ( 1.197 -1.762 -1.164) 2.427 4.239 ( -0.277 0.654 0.602) 0.931 4.248 ( 0.313 0.484 -0.226) 0.619 4.405 ( -2.975 2.311 5.194) 6.416 4.482 ( -2.701 1.529 -2.294) 3.860 4.552 ( -0.136 1.275 1.335) 1.851 4.597 ( -0.635 1.237 -3.240) 3.526 5.260 ( 2.848 -2.173 8.629) 9.343 5.413 ( 1.142 -2.908 -6.399) 7.121 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.33 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 11.075 -0.926 1.635) 11.234 0.744 ( 9.949 -3.772 -0.404) 10.648 0.903 ( 3.528 3.026 10.089) 11.108 1.029 ( -3.418 2.698 1.808) 4.714 1.143 ( 9.853 9.810 0.233) 13.906 1.250 ( 5.401 3.685 -5.674) 8.657 1.476 ( -5.150 8.702 2.367) 10.385 1.516 ( -7.159 7.124 -1.257) 10.178 1.829 ( 0.122 3.129 11.472) 11.892 1.962 ( -1.867 3.149 2.912) 4.678 2.119 ( -5.316 3.739 -6.046) 8.876 2.190 ( -8.178 5.036 -9.259) 13.341 2.752 ( -2.703 -2.837 2.415) 4.602 2.794 ( -2.647 -2.616 -1.090) 3.878 2.862 ( -0.843 -1.137 2.768) 3.109 2.930 ( -3.207 2.750 -3.152) 5.271 3.066 ( -0.155 -4.626 1.713) 4.935 3.114 ( 0.086 -3.161 -2.732) 4.179 3.202 ( -0.400 -1.511 0.589) 1.670 3.214 ( 0.181 -1.671 -1.200) 2.065 3.440 ( 2.667 -1.343 1.154) 3.201 3.469 ( 3.376 -1.220 -0.942) 3.711 3.655 ( 0.196 -4.619 -0.954) 4.720 3.687 ( -1.090 -1.469 -3.053) 3.559 3.789 ( 3.947 -3.776 0.169) 5.465 3.811 ( 3.417 -4.253 -1.694) 5.713 3.990 ( 2.572 -0.813 0.193) 2.705 4.001 ( 2.353 -0.973 -0.786) 2.665 4.234 ( 0.090 1.588 1.712) 2.337 4.257 ( 0.704 1.339 -0.634) 1.641 4.341 ( -2.996 7.129 4.050) 8.729 4.414 ( -3.940 5.080 -3.119) 7.146 4.547 ( -0.197 0.695 1.249) 1.443 4.568 ( -1.521 0.742 -0.668) 1.819 5.335 ( 3.750 -5.636 5.349) 8.628 5.425 ( -0.208 -5.858 -3.429) 6.791 ======================= Grid point 164 (56/72) ======================= q-point: (-0.50 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -4.645 -0.514 3.903) 6.089 0.895 ( 4.645 -0.514 3.903) 6.089 0.926 ( -6.487 -1.516 2.894) 7.263 0.926 ( 6.487 -1.516 2.894) 7.263 1.305 ( -5.185 4.235 -0.812) 6.744 1.305 ( 5.185 4.235 -0.812) 6.744 1.398 ( -2.720 4.277 -1.361) 5.249 1.398 ( 2.720 4.277 -1.361) 5.249 1.888 ( -4.949 6.136 9.400) 12.268 1.888 ( 4.949 6.136 9.400) 12.268 2.076 ( -2.346 7.772 -8.533) 11.778 2.076 ( 2.346 7.772 -8.533) 11.778 2.743 ( -1.605 -2.438 -0.942) 3.067 2.743 ( 1.605 -2.438 -0.942) 3.067 2.873 ( -1.834 1.684 0.858) 2.633 2.873 ( 1.834 1.684 0.858) 2.633 3.079 ( -1.768 -3.871 -1.437) 4.492 3.079 ( 1.768 -3.871 -1.437) 4.492 3.215 ( -0.536 -2.579 -0.316) 2.653 3.215 ( 0.536 -2.579 -0.316) 2.653 3.494 ( -1.494 -1.843 1.001) 2.574 3.494 ( 1.494 -1.843 1.001) 2.574 3.657 ( -1.120 -1.462 -2.944) 3.472 3.657 ( 1.120 -1.462 -2.944) 3.472 3.839 ( -0.634 -5.824 -0.486) 5.878 3.839 ( 0.634 -5.824 -0.486) 5.878 4.033 ( -0.511 -2.847 -0.006) 2.893 4.033 ( 0.511 -2.847 -0.006) 2.893 4.256 ( -1.736 2.933 1.949) 3.926 4.256 ( 1.736 2.933 1.949) 3.926 4.327 ( -3.213 7.864 -1.427) 8.614 4.327 ( 3.213 7.864 -1.427) 8.614 4.548 ( -0.407 0.702 0.620) 1.021 4.548 ( 0.407 0.702 0.620) 1.021 5.400 ( -2.229 -6.877 0.912) 7.286 5.400 ( 2.229 -6.877 0.912) 7.286 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 0.000 15.578 3.078) 15.879 0.753 ( 0.000 9.979 3.040) 10.432 0.900 ( 0.000 14.305 1.028) 14.342 1.005 ( 0.000 11.753 -6.110) 13.246 1.309 ( 0.000 13.998 9.690) 17.025 1.428 ( 0.000 7.219 -2.453) 7.625 1.629 ( 0.000 10.774 5.758) 12.216 1.824 ( 0.000 7.817 -12.295) 14.570 2.079 ( 0.000 8.602 4.852) 9.876 2.134 ( 0.000 2.877 -1.518) 3.253 2.290 ( 0.000 -2.658 5.232) 5.868 2.410 ( 0.000 -2.910 -5.469) 6.196 2.712 ( 0.000 -7.766 2.931) 8.301 2.758 ( 0.000 -9.225 -0.162) 9.226 2.856 ( 0.000 -3.075 0.613) 3.135 2.920 ( 0.000 -1.206 5.660) 5.787 2.921 ( 0.000 0.214 -4.129) 4.135 3.027 ( 0.000 -2.704 -3.807) 4.669 3.214 ( 0.000 -0.706 -1.264) 1.448 3.253 ( 0.000 0.591 -3.842) 3.887 3.324 ( 0.000 -7.001 1.671) 7.198 3.360 ( 0.000 -5.015 -1.176) 5.151 3.460 ( 0.000 -0.910 2.914) 3.053 3.532 ( 0.000 -4.234 -4.196) 5.961 3.773 ( 0.000 0.701 0.217) 0.734 3.791 ( 0.000 3.643 -1.045) 3.789 3.923 ( 0.000 0.418 0.900) 0.993 3.928 ( 0.000 0.914 0.788) 1.207 4.235 ( 0.000 -0.853 1.229) 1.496 4.257 ( 0.000 0.594 -1.056) 1.211 4.397 ( 0.000 -2.578 4.146) 4.882 4.465 ( 0.000 -2.780 -1.996) 3.423 4.591 ( 0.000 1.011 0.137) 1.021 4.629 ( 0.000 0.351 -4.203) 4.217 5.216 ( 0.000 -1.895 8.144) 8.362 5.353 ( 0.000 -3.785 -5.176) 6.412 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.17 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.414 11.236 2.032) 11.426 0.720 ( -2.418 11.289 -1.794) 11.683 0.931 ( 3.269 8.066 8.859) 12.419 1.110 ( 4.318 6.879 -7.932) 11.353 1.280 ( -2.059 10.650 5.352) 12.095 1.350 ( -2.276 8.726 -1.753) 9.187 1.728 ( 5.745 13.382 6.427) 15.918 1.846 ( -4.753 9.814 -3.430) 11.431 1.953 ( -11.202 -0.577 2.885) 11.582 2.014 ( -0.203 2.712 -2.682) 3.820 2.283 ( -1.983 3.863 2.638) 5.081 2.402 ( -1.404 2.985 -6.476) 7.268 2.709 ( 0.060 -6.349 2.878) 6.971 2.770 ( 0.362 -7.619 -2.853) 8.144 2.827 ( -2.172 -1.845 4.719) 5.513 2.914 ( -0.234 -2.558 -1.969) 3.236 2.979 ( 4.031 -2.184 2.103) 5.044 3.024 ( -0.240 -1.975 -2.813) 3.445 3.214 ( -2.056 -2.635 -0.646) 3.404 3.247 ( -2.145 -0.148 -3.012) 3.701 3.337 ( 1.917 -2.992 -0.063) 3.553 3.362 ( 2.516 -3.644 -1.460) 4.663 3.500 ( 3.384 -2.401 2.318) 4.753 3.569 ( 2.791 -4.619 -4.113) 6.786 3.757 ( -0.669 -0.063 0.654) 0.938 3.780 ( -0.829 2.553 -1.440) 3.047 3.940 ( 1.271 0.060 0.675) 1.441 3.946 ( 1.247 0.084 0.448) 1.328 4.246 ( 0.889 -0.462 0.953) 1.383 4.262 ( 0.318 0.786 -0.628) 1.055 4.402 ( 0.487 -1.985 4.291) 4.753 4.465 ( -0.111 -2.182 -1.569) 2.690 4.586 ( -0.244 1.563 0.752) 1.752 4.634 ( 0.091 1.168 -4.251) 4.410 5.198 ( -1.170 -3.794 7.920) 8.859 5.330 ( -2.017 -5.180 -4.952) 7.444 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 5.337 2.606 1.422) 6.107 0.756 ( 6.157 5.044 -1.858) 8.173 0.970 ( -0.302 3.632 6.754) 7.675 1.058 ( -6.086 1.138 -0.234) 6.196 1.336 ( 4.367 8.598 -1.117) 9.708 1.357 ( 1.980 5.464 -2.014) 6.151 1.610 ( -13.071 1.285 1.211) 13.190 1.622 ( -11.079 2.493 0.229) 11.358 1.943 ( 6.872 10.115 11.155) 16.552 2.099 ( 2.977 10.021 4.378) 11.334 2.245 ( -0.286 8.701 -6.484) 10.855 2.350 ( -2.726 9.029 -8.540) 12.723 2.711 ( -0.123 -1.524 2.180) 2.663 2.756 ( -1.346 -0.779 -1.672) 2.283 2.817 ( 1.264 -2.834 3.650) 4.791 2.910 ( 1.172 -5.652 -2.750) 6.393 2.988 ( -3.962 -1.325 0.883) 4.270 3.043 ( 0.055 -3.423 -2.460) 4.216 3.157 ( -1.735 -2.482 -0.491) 3.068 3.178 ( -2.213 -1.887 -3.073) 4.231 3.395 ( 2.933 -2.293 2.489) 4.478 3.436 ( 2.556 -2.371 0.166) 3.490 3.563 ( 2.218 -3.521 -0.770) 4.232 3.613 ( 0.805 -4.503 -4.323) 6.294 3.761 ( 0.802 -0.869 -0.140) 1.191 3.772 ( 0.144 -0.228 -1.082) 1.116 3.967 ( 1.185 -0.999 0.562) 1.649 3.971 ( 0.992 -1.168 0.385) 1.580 4.266 ( 1.027 0.448 0.681) 1.311 4.273 ( 0.845 0.360 -0.107) 0.924 4.413 ( 0.360 -0.195 3.235) 3.260 4.452 ( -1.229 -0.808 -0.481) 1.548 4.586 ( 0.325 2.831 1.210) 3.096 4.623 ( -1.088 3.577 -2.153) 4.314 5.189 ( 0.596 -8.067 5.136) 9.582 5.277 ( -2.780 -8.114 -3.344) 9.206 ======================= Grid point 171 (60/72) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -6.244 -1.236 1.815) 6.619 0.882 ( 6.244 -1.236 1.815) 6.619 0.919 ( -5.827 2.217 0.583) 6.262 0.919 ( 5.827 2.217 0.583) 6.262 1.391 ( -4.233 3.366 2.200) 5.838 1.391 ( 4.233 3.366 2.200) 5.838 1.460 ( -4.126 1.940 -2.113) 5.025 1.460 ( 4.126 1.940 -2.113) 5.025 2.069 ( -4.545 10.838 11.054) 16.134 2.069 ( 4.545 10.838 11.054) 16.134 2.292 ( -3.218 11.977 -10.082) 15.983 2.292 ( 3.218 11.977 -10.082) 15.983 2.722 ( -1.510 0.540 -0.494) 1.678 2.722 ( 1.510 0.540 -0.494) 1.678 2.882 ( -4.777 -0.963 2.694) 5.568 2.882 ( 4.777 -0.963 2.694) 5.568 2.976 ( -4.386 -5.209 -3.760) 7.779 2.976 ( 4.386 -5.209 -3.760) 7.779 3.158 ( -0.680 -2.687 -1.537) 3.169 3.158 ( 0.680 -2.687 -1.537) 3.169 3.444 ( -1.407 -2.935 2.989) 4.419 3.444 ( 1.407 -2.935 2.989) 4.419 3.602 ( -1.508 -3.236 -3.850) 5.251 3.602 ( 1.508 -3.236 -3.850) 5.251 3.774 ( -0.239 -1.619 -0.682) 1.773 3.774 ( 0.239 -1.619 -0.682) 1.773 3.982 ( -0.075 -1.800 0.456) 1.859 3.982 ( 0.075 -1.800 0.456) 1.859 4.285 ( -0.269 0.038 0.354) 0.446 4.285 ( 0.269 0.038 0.354) 0.446 4.423 ( -1.041 0.889 1.222) 1.835 4.423 ( 1.041 0.889 1.222) 1.835 4.599 ( -0.915 4.100 0.419) 4.222 4.599 ( 0.915 4.100 0.419) 4.222 5.222 ( -2.298 -9.903 0.388) 10.174 5.222 ( 2.298 -9.903 0.388) 10.174 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 0.000 4.889 7.959) 9.341 1.020 ( 0.000 12.434 -0.860) 12.463 1.165 ( 0.000 5.761 -3.310) 6.644 1.210 ( 0.000 15.584 -5.139) 16.410 1.555 ( 0.000 10.450 3.485) 11.016 1.585 ( 0.000 7.525 -0.025) 7.525 1.931 ( 0.000 16.673 3.914) 17.127 1.989 ( 0.000 7.534 -1.230) 7.633 2.141 ( 0.000 -2.526 0.781) 2.644 2.196 ( 0.000 3.826 -4.962) 6.265 2.272 ( 0.000 0.619 5.117) 5.154 2.355 ( 0.000 -2.683 -2.542) 3.695 2.564 ( 0.000 -9.081 0.433) 9.091 2.564 ( 0.000 -6.527 0.222) 6.531 2.795 ( 0.000 -3.035 2.661) 4.036 2.868 ( 0.000 -5.204 -4.402) 6.816 2.908 ( 0.000 -0.757 5.474) 5.526 3.014 ( 0.000 -0.891 -4.523) 4.610 3.159 ( 0.000 -2.556 1.025) 2.754 3.210 ( 0.000 -1.206 -4.008) 4.186 3.282 ( 0.000 0.297 0.140) 0.328 3.306 ( 0.000 0.004 -2.367) 2.367 3.441 ( 0.000 -0.804 -0.858) 1.176 3.448 ( 0.000 -3.721 -1.753) 4.113 3.779 ( 0.000 -0.293 2.929) 2.944 3.806 ( 0.000 -1.698 0.687) 1.832 3.953 ( 0.000 2.323 1.656) 2.853 3.973 ( 0.000 3.019 -0.210) 3.027 4.216 ( 0.000 -0.587 2.690) 2.754 4.265 ( 0.000 0.222 -2.081) 2.093 4.350 ( 0.000 -2.112 2.804) 3.511 4.408 ( 0.000 -2.782 -2.567) 3.785 4.599 ( 0.000 -0.031 -0.776) 0.777 4.620 ( 0.000 -0.861 -3.191) 3.305 5.152 ( 0.000 -4.117 6.121) 7.377 5.247 ( 0.000 -6.313 -3.094) 7.030 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.17 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -1.766 7.856 5.420) 9.706 0.967 ( -4.319 11.778 -1.490) 12.633 1.121 ( -2.936 10.673 0.293) 11.074 1.188 ( -3.138 2.635 -5.073) 6.521 1.493 ( -2.970 9.279 1.307) 9.830 1.513 ( -3.684 7.751 -0.947) 8.634 1.883 ( -15.061 -3.913 3.384) 15.925 1.922 ( -14.307 -1.653 -0.582) 14.414 2.043 ( 7.747 15.527 6.869) 18.662 2.176 ( 7.879 11.241 -3.195) 14.094 2.382 ( 1.973 4.318 0.134) 4.749 2.446 ( 4.022 0.601 -3.556) 5.402 2.584 ( 3.159 -6.201 0.895) 7.017 2.596 ( 3.384 -8.297 -0.228) 8.964 2.803 ( -0.090 -0.888 0.842) 1.227 2.845 ( -1.318 -4.156 -2.841) 5.204 2.938 ( 2.902 -2.212 4.785) 6.017 3.020 ( -1.023 0.605 -2.454) 2.726 3.136 ( -0.726 -3.435 0.694) 3.579 3.212 ( -1.804 -1.336 -6.089) 6.490 3.315 ( 3.464 -0.092 0.376) 3.485 3.333 ( 1.700 0.702 -1.237) 2.217 3.455 ( 2.267 -2.834 0.090) 3.630 3.481 ( 2.342 -3.233 -2.340) 4.627 3.754 ( -1.314 -0.224 3.334) 3.591 3.809 ( -0.680 0.149 -1.633) 1.776 3.949 ( -0.221 0.697 1.753) 1.899 3.967 ( -0.500 1.836 -0.029) 1.903 4.228 ( 0.952 -0.962 2.373) 2.731 4.269 ( 0.209 -0.102 -1.677) 1.693 4.354 ( 0.556 -2.381 3.412) 4.198 4.414 ( 0.340 -2.776 -1.869) 3.364 4.605 ( 0.710 0.404 -0.194) 0.840 4.636 ( 1.418 -0.600 -3.448) 3.776 5.110 ( -3.619 -4.718 6.202) 8.592 5.208 ( -3.522 -6.643 -3.382) 8.245 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.33 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -1.302 7.066 2.743) 7.691 0.897 ( -0.891 7.710 -3.001) 8.321 1.047 ( -4.871 3.519 1.987) 6.329 1.102 ( -4.544 3.467 -2.640) 6.296 1.453 ( -0.720 3.672 1.716) 4.117 1.490 ( 0.104 6.699 -1.700) 6.912 1.574 ( -12.036 -1.913 3.138) 12.584 1.624 ( -11.617 -1.079 -1.675) 11.787 2.191 ( 5.478 11.247 9.992) 16.011 2.302 ( 1.193 8.111 7.297) 10.975 2.414 ( 3.367 5.855 -9.647) 11.776 2.474 ( -0.030 1.811 -7.496) 7.711 2.683 ( 4.394 -2.927 1.164) 5.406 2.701 ( 6.191 -2.727 -0.910) 6.826 2.796 ( -0.648 -2.376 2.342) 3.399 2.829 ( 0.312 2.344 -0.473) 2.411 2.970 ( -2.451 -0.137 1.452) 2.852 2.992 ( 0.079 -1.130 -1.705) 2.047 3.117 ( -0.906 -1.224 -1.388) 2.060 3.159 ( -2.332 0.403 -4.709) 5.270 3.351 ( 1.168 -2.253 2.112) 3.302 3.384 ( 1.344 -1.984 -0.309) 2.416 3.516 ( 2.713 -1.498 -0.741) 3.186 3.535 ( 2.264 -2.818 -2.170) 4.216 3.740 ( -0.076 -0.702 0.946) 1.181 3.777 ( -1.894 0.492 -2.317) 3.033 3.949 ( 0.233 -1.042 1.703) 2.010 3.959 ( -0.160 -0.217 0.581) 0.641 4.248 ( 0.936 -1.424 1.246) 2.111 4.271 ( -0.024 -0.774 -0.952) 1.227 4.375 ( 1.319 -2.636 3.427) 4.520 4.416 ( -0.263 -2.509 -0.199) 2.530 4.631 ( 1.767 1.393 1.083) 2.498 4.670 ( 1.378 1.018 -2.628) 3.137 5.030 ( -2.948 -7.133 4.674) 9.023 5.113 ( -5.018 -7.801 -3.300) 9.845 ======================= Grid point 178 (64/72) ======================= q-point: (-0.50 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -4.521 1.532 2.331) 5.312 0.881 ( 4.521 1.532 2.331) 5.312 0.992 ( -4.272 4.147 -3.195) 6.756 0.992 ( 4.272 4.147 -3.195) 6.756 1.438 ( -0.830 1.792 2.994) 3.587 1.438 ( 0.830 1.792 2.994) 3.587 1.502 ( -1.686 2.730 -1.598) 3.584 1.502 ( 1.686 2.730 -1.598) 3.584 2.272 ( -2.714 7.664 9.118) 12.216 2.272 ( 2.714 7.664 9.118) 12.216 2.469 ( -0.983 3.432 -9.746) 10.379 2.469 ( 0.983 3.432 -9.746) 10.379 2.755 ( -1.850 0.095 2.393) 3.026 2.755 ( 1.850 0.095 2.393) 3.026 2.822 ( -2.355 -1.193 -0.594) 2.706 2.822 ( 2.355 -1.193 -0.594) 2.706 2.949 ( -2.178 2.634 -0.550) 3.462 2.949 ( 2.178 2.634 -0.550) 3.462 3.124 ( -1.196 -0.308 -3.279) 3.504 3.124 ( 1.196 -0.308 -3.279) 3.504 3.380 ( -1.241 -2.937 1.980) 3.753 3.380 ( 1.241 -2.937 1.980) 3.753 3.553 ( -0.614 -1.379 -2.069) 2.562 3.553 ( 0.614 -1.379 -2.069) 2.562 3.747 ( -0.814 -1.069 -1.133) 1.758 3.747 ( 0.814 -1.069 -1.133) 1.758 3.956 ( -0.283 -1.226 1.241) 1.767 3.956 ( 0.283 -1.226 1.241) 1.767 4.266 ( -0.599 -1.541 0.107) 1.656 4.266 ( 0.599 -1.541 0.107) 1.656 4.401 ( -1.043 -2.296 1.721) 3.053 4.401 ( 1.043 -2.296 1.721) 3.053 4.671 ( -1.444 2.510 0.700) 2.979 4.671 ( 1.444 2.510 0.700) 2.979 5.025 ( -2.587 -9.096 -0.491) 9.470 5.025 ( 2.587 -9.096 -0.491) 9.470 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 0.000 3.053 2.818) 4.155 1.094 ( 0.000 -2.059 -8.583) 8.826 1.378 ( 0.000 12.650 6.467) 14.207 1.492 ( 0.000 10.869 -5.033) 11.978 1.728 ( 0.000 6.332 1.879) 6.605 1.742 ( 0.000 7.662 1.034) 7.732 2.050 ( 0.000 -5.432 5.004) 7.385 2.055 ( 0.000 -0.723 1.859) 1.995 2.166 ( 0.000 2.948 1.662) 3.384 2.263 ( 0.000 -2.926 -4.862) 5.675 2.325 ( 0.000 6.940 0.784) 6.984 2.336 ( 0.000 3.956 0.072) 3.957 2.424 ( 0.000 -3.604 1.171) 3.790 2.469 ( 0.000 -1.914 -3.104) 3.647 2.739 ( 0.000 -2.176 1.449) 2.614 2.767 ( 0.000 -3.922 -1.918) 4.366 2.868 ( 0.000 -2.531 0.212) 2.540 2.918 ( 0.000 -5.827 -4.638) 7.448 3.175 ( 0.000 1.553 3.084) 3.453 3.240 ( 0.000 -0.033 -3.347) 3.347 3.274 ( 0.000 1.330 2.180) 2.553 3.315 ( 0.000 0.705 -1.857) 1.986 3.404 ( 0.000 -0.409 -0.151) 0.436 3.431 ( 0.000 -0.605 -2.465) 2.538 3.762 ( 0.000 -1.690 2.255) 2.818 3.762 ( 0.000 -1.216 2.354) 2.650 4.013 ( 0.000 3.075 1.349) 3.358 4.028 ( 0.000 2.150 0.099) 2.152 4.223 ( 0.000 1.393 2.489) 2.853 4.268 ( 0.000 0.093 -1.865) 1.867 4.310 ( 0.000 -1.753 1.476) 2.291 4.349 ( 0.000 -3.123 -2.196) 3.817 4.596 ( 0.000 -0.146 -1.529) 1.536 4.604 ( 0.000 -0.614 -2.473) 2.548 5.068 ( 0.000 -3.495 3.621) 5.032 5.117 ( 0.000 -5.843 -1.118) 5.949 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.17 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 1.352 3.832 2.393) 4.716 1.098 ( -0.349 0.007 -7.281) 7.289 1.274 ( -8.617 8.025 3.923) 12.412 1.343 ( -11.255 7.677 -3.322) 14.024 1.636 ( -6.444 6.579 3.576) 9.879 1.693 ( -3.781 8.062 -1.438) 9.020 1.827 ( -13.100 -1.267 3.256) 13.558 1.867 ( -14.223 -2.971 -0.606) 14.543 2.230 ( 3.665 0.720 5.044) 6.276 2.352 ( 5.312 -0.219 -5.453) 7.616 2.412 ( 1.276 2.996 2.309) 3.993 2.453 ( 0.410 -2.703 -1.431) 3.086 2.473 ( 7.678 -1.215 1.482) 7.914 2.525 ( 10.410 4.018 -3.445) 11.679 2.762 ( 0.315 -2.046 1.479) 2.544 2.806 ( 4.814 -0.358 -2.129) 5.276 2.880 ( 2.113 -2.360 3.342) 4.604 2.973 ( 3.442 -4.087 -5.242) 7.486 3.140 ( -2.257 2.330 4.036) 5.178 3.218 ( -1.719 -0.329 -3.381) 3.807 3.320 ( 2.372 1.322 0.802) 2.832 3.350 ( 0.897 0.875 -1.132) 1.688 3.403 ( 2.583 -1.607 -0.055) 3.042 3.435 ( 0.893 -2.120 -3.129) 3.884 3.749 ( -0.012 0.078 3.720) 3.721 3.795 ( 1.344 -1.229 -0.366) 1.858 3.977 ( -2.802 2.013 1.630) 3.816 4.005 ( -2.356 1.490 -0.789) 2.897 4.224 ( 0.204 0.908 2.445) 2.616 4.266 ( -0.241 0.025 -1.592) 1.611 4.308 ( 0.054 -2.158 2.387) 3.218 4.354 ( 0.278 -3.074 -1.565) 3.461 4.608 ( 1.219 0.034 -1.104) 1.645 4.621 ( 1.643 -0.673 -2.450) 3.025 5.022 ( -4.123 -3.391 3.696) 6.493 5.076 ( -3.780 -5.841 -1.541) 7.126 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -4.180 5.609 2.441) 7.409 1.035 ( -5.521 5.568 -2.876) 8.352 1.097 ( -5.944 1.048 1.416) 6.199 1.159 ( -6.489 0.445 -3.993) 7.632 1.503 ( -4.270 3.157 4.799) 7.158 1.583 ( -6.668 2.040 -1.645) 7.164 1.624 ( -6.482 2.254 -0.039) 6.863 1.628 ( -5.147 5.187 -1.005) 7.376 2.290 ( 2.358 -0.726 3.925) 4.636 2.392 ( -1.742 -1.748 -1.797) 3.053 2.424 ( 0.915 -2.599 -3.628) 4.556 2.446 ( -0.365 -3.019 -2.616) 4.012 2.638 ( 6.624 2.617 3.725) 8.037 2.715 ( 6.548 1.700 -3.843) 7.781 2.780 ( 0.870 0.516 6.053) 6.137 2.883 ( 1.080 -0.169 -3.585) 3.748 2.957 ( 4.546 1.816 4.327) 6.534 3.042 ( 2.935 3.330 -2.419) 5.055 3.107 ( -0.472 0.433 1.694) 1.811 3.174 ( -2.339 -0.066 -3.225) 3.984 3.319 ( 0.636 0.273 1.357) 1.523 3.380 ( 0.970 1.366 -2.679) 3.160 3.487 ( 3.259 -2.239 -1.196) 4.131 3.490 ( 3.730 -1.517 -1.019) 4.153 3.747 ( -0.475 1.522 2.116) 2.650 3.796 ( -1.673 1.176 -2.348) 3.113 3.921 ( -1.795 -1.516 2.126) 3.169 3.947 ( -2.522 -1.209 -0.507) 2.842 4.232 ( 0.532 0.270 1.654) 1.758 4.258 ( -0.466 0.027 -0.861) 0.979 4.319 ( 0.965 -2.852 2.903) 4.182 4.355 ( -0.248 -3.327 -0.186) 3.341 4.649 ( 2.719 0.607 0.246) 2.797 4.674 ( 3.209 -0.370 -2.229) 3.924 4.915 ( -5.342 -3.892 3.203) 7.345 4.970 ( -5.860 -6.010 -2.162) 8.668 ======================= Grid point 185 (68/72) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -2.557 3.653 2.322) 5.027 0.938 ( 2.557 3.653 2.322) 5.027 1.046 ( -2.355 0.421 -2.629) 3.555 1.046 ( 2.355 0.421 -2.629) 3.555 1.498 ( -2.245 4.353 1.321) 5.073 1.498 ( 2.245 4.353 1.321) 5.073 1.564 ( -0.415 2.719 -1.416) 3.094 1.564 ( 0.415 2.719 -1.416) 3.094 2.341 ( -2.614 -0.141 1.265) 2.907 2.341 ( 2.614 -0.141 1.265) 2.907 2.436 ( -0.564 -5.050 -4.290) 6.650 2.436 ( 0.564 -5.050 -4.290) 6.650 2.742 ( -3.040 1.863 5.026) 6.162 2.742 ( 3.040 1.863 5.026) 6.162 2.842 ( -3.989 -0.233 -2.391) 4.656 2.842 ( 3.989 -0.233 -2.391) 4.656 3.039 ( -2.592 4.620 2.527) 5.869 3.039 ( 2.592 4.620 2.527) 5.869 3.131 ( -1.716 -0.058 -2.723) 3.219 3.131 ( 1.716 -0.058 -2.723) 3.219 3.369 ( -2.460 2.797 -0.197) 3.730 3.369 ( 2.460 2.797 -0.197) 3.730 3.528 ( -0.252 -1.873 -1.067) 2.171 3.528 ( 0.252 -1.873 -1.067) 2.171 3.749 ( -1.518 1.915 -1.372) 2.803 3.749 ( 1.518 1.915 -1.372) 2.803 3.913 ( -0.745 -3.335 1.156) 3.608 3.913 ( 0.745 -3.335 1.156) 3.608 4.246 ( -0.702 0.081 0.435) 0.830 4.246 ( 0.702 0.081 0.435) 0.830 4.342 ( -1.009 -3.378 1.539) 3.847 4.342 ( 1.009 -3.378 1.539) 3.847 4.709 ( -1.671 1.761 0.497) 2.478 4.709 ( 1.671 1.761 0.497) 2.478 4.864 ( -2.501 -6.597 -0.802) 7.101 4.864 ( 2.501 -6.597 -0.802) 7.101 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 -3.090 -3.751) 4.860 1.034 ( 0.000 3.090 -3.751) 4.860 1.572 ( 0.000 -4.283 1.898) 4.685 1.572 ( 0.000 4.283 1.898) 4.685 1.817 ( 0.000 -1.451 2.806) 3.159 1.817 ( 0.000 1.451 2.806) 3.159 2.003 ( 0.000 -2.504 1.600) 2.972 2.003 ( 0.000 2.504 1.600) 2.972 2.191 ( 0.000 -2.175 -2.658) 3.435 2.191 ( 0.000 2.175 -2.658) 3.435 2.360 ( 0.000 -0.047 0.334) 0.337 2.360 ( 0.000 0.047 0.334) 0.337 2.470 ( 0.000 -1.624 0.371) 1.666 2.470 ( 0.000 1.624 0.371) 1.666 2.722 ( 0.000 -0.642 -0.714) 0.961 2.722 ( 0.000 0.642 -0.714) 0.961 2.844 ( 0.000 -0.992 -2.874) 3.040 2.844 ( 0.000 0.992 -2.874) 3.040 3.195 ( 0.000 -1.532 1.614) 2.225 3.195 ( 0.000 1.532 1.614) 2.225 3.328 ( 0.000 -0.849 -0.565) 1.020 3.328 ( 0.000 0.849 -0.565) 1.020 3.408 ( 0.000 -0.911 -1.570) 1.815 3.408 ( 0.000 0.911 -1.570) 1.815 3.747 ( 0.000 -0.257 2.621) 2.634 3.747 ( 0.000 0.257 2.621) 2.634 4.050 ( 0.000 -0.277 1.035) 1.071 4.050 ( 0.000 0.277 1.035) 1.071 4.267 ( 0.000 -1.422 -0.185) 1.434 4.267 ( 0.000 1.422 -0.185) 1.434 4.290 ( 0.000 -1.109 -0.462) 1.202 4.290 ( 0.000 1.109 -0.462) 1.202 4.596 ( 0.000 -0.178 -1.966) 1.974 4.596 ( 0.000 0.178 -1.966) 1.974 5.039 ( 0.000 -1.214 1.077) 1.623 5.039 ( 0.000 1.214 1.077) 1.623 ======================= Grid point 191 (70/72) ======================= q-point: ( 0.17 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 1.858 -2.698 -3.120) 4.524 1.060 ( 1.858 2.698 -3.120) 4.524 1.394 ( -13.633 -2.487 0.593) 13.870 1.394 ( -13.633 2.487 0.593) 13.870 1.765 ( -5.537 -4.499 3.536) 7.963 1.765 ( -5.537 4.499 3.536) 7.963 1.816 ( -11.528 -1.747 0.341) 11.665 1.816 ( -11.528 1.747 0.341) 11.665 2.248 ( 2.669 -4.220 -2.994) 5.823 2.248 ( 2.669 4.220 -2.994) 5.823 2.416 ( 1.358 -0.364 -0.181) 1.418 2.416 ( 1.358 0.364 -0.181) 1.418 2.561 ( 8.281 -2.549 0.400) 8.674 2.561 ( 8.281 2.549 0.400) 8.674 2.768 ( 3.242 -2.413 1.883) 4.458 2.768 ( 3.242 2.413 1.883) 4.458 2.899 ( 5.348 -3.250 -2.574) 6.767 2.899 ( 5.348 3.250 -2.574) 6.767 3.180 ( -1.327 -2.032 1.291) 2.748 3.180 ( -1.327 2.032 1.291) 2.748 3.374 ( 3.168 -1.278 -0.062) 3.416 3.374 ( 3.168 1.278 -0.062) 3.416 3.379 ( -1.089 -3.052 -2.387) 4.024 3.379 ( -1.089 3.052 -2.387) 4.024 3.766 ( 1.362 -1.437 1.992) 2.809 3.766 ( 1.362 1.437 1.992) 2.809 4.012 ( -3.506 -0.913 0.288) 3.634 4.012 ( -3.506 0.913 0.288) 3.634 4.260 ( -0.355 -1.889 0.980) 2.158 4.260 ( -0.355 1.889 0.980) 2.158 4.294 ( 0.115 -2.287 -0.495) 2.343 4.294 ( 0.115 2.287 -0.495) 2.343 4.611 ( 1.483 -0.331 -1.722) 2.297 4.611 ( 1.483 0.331 -1.722) 2.297 4.997 ( -3.880 -1.369 0.891) 4.210 4.997 ( -3.880 1.369 0.891) 4.210 ======================= Grid point 193 (71/72) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -2.997 -3.491 0.451) 4.623 1.063 ( -2.997 3.491 0.451) 4.623 1.127 ( -9.590 -2.846 -1.212) 10.077 1.127 ( -9.590 2.846 -1.212) 10.077 1.577 ( -5.609 -2.476 0.637) 6.164 1.577 ( -5.609 2.476 0.637) 6.164 1.681 ( -5.303 -0.985 -0.094) 5.394 1.681 ( -5.303 0.985 -0.094) 5.394 2.294 ( 2.126 -3.333 -3.021) 4.975 2.294 ( 2.126 3.333 -3.021) 4.975 2.404 ( -2.096 -0.276 -0.815) 2.266 2.404 ( -2.096 0.276 -0.815) 2.266 2.714 ( 5.662 -2.396 0.281) 6.154 2.714 ( 5.662 2.396 0.281) 6.154 2.821 ( 1.135 -3.785 3.266) 5.126 2.821 ( 1.135 3.785 3.266) 5.126 3.035 ( 5.748 -3.494 0.437) 6.741 3.035 ( 5.748 3.494 0.437) 6.741 3.144 ( -1.847 -2.211 1.014) 3.054 3.144 ( -1.847 2.211 1.014) 3.054 3.374 ( 2.517 -3.374 -3.700) 5.605 3.374 ( 2.517 3.374 -3.700) 5.605 3.461 ( 3.037 -1.096 -0.010) 3.228 3.461 ( 3.037 1.096 -0.010) 3.228 3.791 ( 1.006 -2.048 0.986) 2.485 3.791 ( 1.006 2.048 0.986) 2.485 3.916 ( -5.176 -1.318 -0.432) 5.359 3.916 ( -5.176 1.318 -0.432) 5.359 4.260 ( 0.441 -2.039 1.457) 2.544 4.260 ( 0.441 2.039 1.457) 2.545 4.291 ( -0.430 -2.440 0.197) 2.486 4.291 ( -0.430 2.440 0.197) 2.486 4.662 ( 3.511 -0.695 -0.993) 3.714 4.662 ( 3.511 0.695 -0.993) 3.714 4.888 ( -6.083 -1.525 0.432) 6.286 4.888 ( -6.083 1.525 0.432) 6.286 ======================= Grid point 195 (72/72) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -0.954 -3.142 0.649) 3.347 1.012 ( 0.391 -3.112 0.649) 3.203 1.012 ( -0.391 3.112 0.649) 3.203 1.012 ( 0.954 3.142 0.649) 3.347 1.577 ( -3.280 -1.773 -1.045) 3.872 1.577 ( -1.892 -1.162 -1.045) 2.454 1.577 ( 1.892 1.162 -1.045) 2.454 1.577 ( 3.280 1.773 -1.045) 3.872 2.346 ( -2.486 -2.172 -2.001) 3.860 2.346 ( 0.090 -1.782 -2.001) 2.681 2.346 ( -0.090 1.782 -2.001) 2.681 2.346 ( 2.486 2.172 -2.001) 3.860 2.804 ( -2.649 -3.085 1.952) 4.511 2.804 ( 2.108 -2.979 1.952) 4.139 2.804 ( -2.108 2.979 1.952) 4.139 2.804 ( 2.649 3.085 1.952) 4.511 3.107 ( -1.913 -2.170 0.880) 3.024 3.107 ( 1.907 -2.169 0.880) 3.019 3.107 ( -1.907 2.169 0.880) 3.019 3.107 ( 1.913 2.170 0.880) 3.024 3.460 ( -2.255 -4.506 -1.569) 5.278 3.460 ( 0.238 -4.365 -1.569) 4.644 3.460 ( -0.238 4.365 -1.569) 4.644 3.460 ( 2.255 4.506 -1.569) 5.278 3.824 ( -1.772 -4.694 -0.082) 5.018 3.824 ( 0.387 -4.613 -0.082) 4.630 3.824 ( -0.387 4.613 -0.082) 4.630 3.824 ( 1.772 4.694 -0.082) 5.018 4.276 ( -0.783 -2.722 0.951) 2.988 4.276 ( 0.690 -2.716 0.951) 2.959 4.276 ( -0.690 2.716 0.951) 2.959 4.276 ( 0.783 2.722 0.951) 2.988 4.760 ( -4.387 -3.142 -0.185) 5.400 4.760 ( -2.400 -2.550 -0.185) 3.507 4.760 ( 2.400 2.550 -0.185) 3.507 4.760 ( 4.387 3.142 -0.185) 5.400 =================== 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 3/10800 10.0 47.876 71.251 34.431 0.000 0.000 -0.000 3/10800 20.0 18.793 30.354 12.600 0.000 0.000 -0.000 3/10800 30.0 9.999 15.720 6.281 0.000 0.000 -0.000 3/10800 40.0 6.367 9.732 3.845 0.000 0.000 -0.000 3/10800 50.0 4.580 6.864 2.711 0.000 0.000 -0.000 3/10800 60.0 3.563 5.271 2.089 0.000 0.000 -0.000 3/10800 70.0 2.918 4.280 1.703 0.000 0.000 -0.000 3/10800 80.0 2.475 3.608 1.441 0.000 0.000 -0.000 3/10800 90.0 2.152 3.123 1.251 0.000 0.000 -0.000 3/10800 100.0 1.906 2.757 1.107 0.000 0.000 -0.000 3/10800 110.0 1.712 2.470 0.994 0.000 0.000 -0.000 3/10800 120.0 1.555 2.239 0.903 0.000 0.000 -0.000 3/10800 130.0 1.425 2.049 0.828 0.000 0.000 -0.000 3/10800 140.0 1.315 1.890 0.764 0.000 0.000 -0.000 3/10800 150.0 1.222 1.754 0.710 0.000 0.000 -0.000 3/10800 160.0 1.141 1.637 0.663 0.000 0.000 -0.000 3/10800 170.0 1.071 1.534 0.622 0.000 0.000 -0.000 3/10800 180.0 1.009 1.445 0.586 0.000 0.000 -0.000 3/10800 190.0 0.954 1.365 0.554 0.000 0.000 -0.000 3/10800 200.0 0.904 1.294 0.526 0.000 0.000 -0.000 3/10800 210.0 0.860 1.230 0.500 0.000 0.000 -0.000 3/10800 220.0 0.819 1.172 0.476 0.000 0.000 -0.000 3/10800 230.0 0.783 1.119 0.455 0.000 0.000 -0.000 3/10800 240.0 0.749 1.071 0.436 0.000 0.000 -0.000 3/10800 250.0 0.719 1.027 0.418 0.000 0.000 -0.000 3/10800 260.0 0.691 0.987 0.402 0.000 0.000 -0.000 3/10800 270.0 0.665 0.949 0.386 0.000 0.000 -0.000 3/10800 280.0 0.640 0.915 0.372 0.000 0.000 -0.000 3/10800 290.0 0.618 0.883 0.359 0.000 0.000 -0.000 3/10800 300.0 0.597 0.853 0.347 0.000 0.000 -0.000 3/10800 310.0 0.578 0.825 0.336 0.000 0.000 -0.000 3/10800 320.0 0.559 0.798 0.325 0.000 0.000 -0.000 3/10800 330.0 0.542 0.774 0.315 0.000 0.000 -0.000 3/10800 340.0 0.526 0.751 0.306 0.000 0.000 -0.000 3/10800 350.0 0.511 0.729 0.297 0.000 0.000 -0.000 3/10800 360.0 0.496 0.709 0.289 0.000 0.000 -0.000 3/10800 370.0 0.483 0.689 0.281 0.000 0.000 -0.000 3/10800 380.0 0.470 0.671 0.274 0.000 0.000 -0.000 3/10800 390.0 0.458 0.653 0.266 0.000 0.000 -0.000 3/10800 400.0 0.446 0.637 0.260 0.000 0.000 -0.000 3/10800 410.0 0.435 0.621 0.253 0.000 0.000 -0.000 3/10800 420.0 0.425 0.606 0.247 0.000 0.000 -0.000 3/10800 430.0 0.415 0.592 0.241 0.000 0.000 -0.000 3/10800 440.0 0.406 0.579 0.236 0.000 0.000 -0.000 3/10800 450.0 0.396 0.566 0.231 0.000 0.000 -0.000 3/10800 460.0 0.388 0.553 0.226 0.000 0.000 -0.000 3/10800 470.0 0.379 0.541 0.221 0.000 0.000 -0.000 3/10800 480.0 0.372 0.530 0.216 0.000 0.000 -0.000 3/10800 490.0 0.364 0.519 0.212 0.000 0.000 -0.000 3/10800 500.0 0.357 0.509 0.208 0.000 0.000 -0.000 3/10800 510.0 0.350 0.499 0.203 0.000 0.000 -0.000 3/10800 520.0 0.343 0.489 0.200 0.000 0.000 -0.000 3/10800 530.0 0.336 0.480 0.196 0.000 0.000 -0.000 3/10800 540.0 0.330 0.471 0.192 0.000 0.000 -0.000 3/10800 550.0 0.324 0.462 0.189 0.000 0.000 -0.000 3/10800 560.0 0.318 0.454 0.185 0.000 0.000 -0.000 3/10800 570.0 0.313 0.446 0.182 0.000 0.000 -0.000 3/10800 580.0 0.307 0.438 0.179 0.000 0.000 -0.000 3/10800 590.0 0.302 0.431 0.176 0.000 0.000 -0.000 3/10800 600.0 0.297 0.424 0.173 0.000 0.000 -0.000 3/10800 610.0 0.292 0.417 0.170 0.000 0.000 -0.000 3/10800 620.0 0.287 0.410 0.167 0.000 0.000 -0.000 3/10800 630.0 0.283 0.403 0.165 0.000 0.000 -0.000 3/10800 640.0 0.278 0.397 0.162 0.000 0.000 -0.000 3/10800 650.0 0.274 0.391 0.160 0.000 0.000 -0.000 3/10800 660.0 0.270 0.385 0.157 0.000 0.000 -0.000 3/10800 670.0 0.266 0.379 0.155 0.000 0.000 -0.000 3/10800 680.0 0.262 0.374 0.152 0.000 0.000 -0.000 3/10800 690.0 0.258 0.368 0.150 0.000 0.000 -0.000 3/10800 700.0 0.254 0.363 0.148 0.000 0.000 -0.000 3/10800 710.0 0.251 0.358 0.146 0.000 0.000 -0.000 3/10800 720.0 0.247 0.353 0.144 0.000 0.000 -0.000 3/10800 730.0 0.244 0.348 0.142 0.000 0.000 -0.000 3/10800 740.0 0.241 0.343 0.140 0.000 0.000 -0.000 3/10800 750.0 0.237 0.339 0.138 0.000 0.000 -0.000 3/10800 760.0 0.234 0.334 0.136 0.000 0.000 -0.000 3/10800 770.0 0.231 0.330 0.135 0.000 0.000 -0.000 3/10800 780.0 0.228 0.326 0.133 0.000 0.000 -0.000 3/10800 790.0 0.225 0.321 0.131 0.000 0.000 -0.000 3/10800 800.0 0.223 0.317 0.130 0.000 0.000 -0.000 3/10800 810.0 0.220 0.313 0.128 0.000 0.000 -0.000 3/10800 820.0 0.217 0.310 0.126 0.000 0.000 -0.000 3/10800 830.0 0.215 0.306 0.125 0.000 0.000 -0.000 3/10800 840.0 0.212 0.302 0.123 0.000 0.000 -0.000 3/10800 850.0 0.209 0.299 0.122 0.000 0.000 -0.000 3/10800 860.0 0.207 0.295 0.121 0.000 0.000 -0.000 3/10800 870.0 0.205 0.292 0.119 0.000 0.000 -0.000 3/10800 880.0 0.202 0.288 0.118 0.000 0.000 -0.000 3/10800 890.0 0.200 0.285 0.116 0.000 0.000 -0.000 3/10800 900.0 0.198 0.282 0.115 0.000 0.000 -0.000 3/10800 910.0 0.196 0.279 0.114 0.000 0.000 -0.000 3/10800 920.0 0.194 0.276 0.113 0.000 0.000 -0.000 3/10800 930.0 0.191 0.273 0.111 0.000 0.000 -0.000 3/10800 940.0 0.189 0.270 0.110 0.000 0.000 -0.000 3/10800 950.0 0.187 0.267 0.109 0.000 0.000 -0.000 3/10800 960.0 0.185 0.264 0.108 0.000 0.000 -0.000 3/10800 970.0 0.184 0.262 0.107 0.000 0.000 -0.000 3/10800 980.0 0.182 0.259 0.106 0.000 0.000 -0.000 3/10800 990.0 0.180 0.256 0.105 0.000 0.000 -0.000 3/10800 1000.0 0.178 0.254 0.104 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m6105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:45:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|