----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:11:19]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.360213969999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.915204329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.115574889999998 Atomic positions (fractional): *1 Mg 0.66184784632770 0.75000000000000 0.94490367117054 24.305 2 Mg 0.33815215367230 0.25000000000000 0.05509632882946 24.305 3 Mg 0.16184784632770 0.75000000000000 0.55509632882946 24.305 4 Mg 0.83815215367230 0.25000000000000 0.44490367117054 24.305 *5 Br 0.97632857642912 0.25000000000000 0.60231836025479 79.904 6 Br 0.02367142357088 0.75000000000000 0.39768163974521 79.904 7 Br 0.47632857642913 0.25000000000000 0.89768163974521 79.904 8 Br 0.52367142357088 0.75000000000000 0.10231836025479 79.904 *9 Br 0.32940533351735 0.25000000000000 0.49694058933595 79.904 10 Br 0.67059466648265 0.75000000000000 0.50305941066405 79.904 11 Br 0.82940533351735 0.25000000000000 0.00305941066405 79.904 12 Br 0.17059466648265 0.75000000000000 0.99694058933595 79.904 *13 Br 0.72509465199266 0.25000000000000 0.28779065935709 79.904 14 Br 0.27490534800734 0.75000000000000 0.71220934064291 79.904 15 Br 0.22509465199266 0.25000000000000 0.21220934064291 79.904 16 Br 0.77490534800734 0.75000000000000 0.78779065935709 79.904 *17 In 0.96633680948391 0.75000000000000 0.17574689592491 114.818 18 In 0.03366319051608 0.25000000000000 0.82425310407509 114.818 19 In 0.46633680948391 0.75000000000000 0.32425310407509 114.818 20 In 0.53366319051609 0.25000000000000 0.67574689592491 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.360213969999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.915204329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.115574889999998 Atomic positions (fractional): *1 Mg 0.66184784632770 0.75000000000000 0.94490367117054 24.305 > 1 2 Mg 0.33815215367230 0.25000000000000 0.05509632882946 24.305 > 2 3 Mg 0.16184784632770 0.75000000000000 0.55509632882946 24.305 > 3 4 Mg 0.83815215367230 0.25000000000000 0.44490367117054 24.305 > 4 *5 Br 0.97632857642912 0.25000000000000 0.60231836025479 79.904 > 5 6 Br 0.02367142357088 0.75000000000000 0.39768163974521 79.904 > 6 7 Br 0.47632857642913 0.25000000000000 0.89768163974521 79.904 > 7 8 Br 0.52367142357088 0.75000000000000 0.10231836025479 79.904 > 8 *9 Br 0.32940533351735 0.25000000000000 0.49694058933595 79.904 > 9 10 Br 0.67059466648265 0.75000000000000 0.50305941066405 79.904 > 10 11 Br 0.82940533351735 0.25000000000000 0.00305941066405 79.904 > 11 12 Br 0.17059466648265 0.75000000000000 0.99694058933595 79.904 > 12 *13 Br 0.72509465199266 0.25000000000000 0.28779065935709 79.904 > 13 14 Br 0.27490534800734 0.75000000000000 0.71220934064291 79.904 > 14 15 Br 0.22509465199266 0.25000000000000 0.21220934064291 79.904 > 15 16 Br 0.77490534800734 0.75000000000000 0.78779065935709 79.904 > 16 *17 In 0.96633680948391 0.75000000000000 0.17574689592491 114.818 > 17 18 In 0.03366319051608 0.25000000000000 0.82425310407509 114.818 > 18 19 In 0.46633680948391 0.75000000000000 0.32425310407509 114.818 > 19 20 In 0.53366319051609 0.25000000000000 0.67574689592491 114.818 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.720427939999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.745612989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.115574889999998 Atomic positions (fractional): *1 Mg 0.33092392316385 0.25000000000000 0.94490367117054 24.305 > 1 2 Mg 0.83092392316385 0.25000000000000 0.94490367117054 24.305 > 1 3 Mg 0.33092392316385 0.58333333333333 0.94490367117054 24.305 > 1 4 Mg 0.83092392316385 0.58333333333333 0.94490367117054 24.305 > 1 5 Mg 0.33092392316385 0.91666666666667 0.94490367117054 24.305 > 1 6 Mg 0.83092392316385 0.91666666666667 0.94490367117054 24.305 > 1 7 Mg 0.16907607683615 0.08333333333333 0.05509632882946 24.305 > 2 8 Mg 0.66907607683615 0.08333333333333 0.05509632882946 24.305 > 2 9 Mg 0.16907607683615 0.41666666666667 0.05509632882946 24.305 > 2 10 Mg 0.66907607683615 0.41666666666667 0.05509632882946 24.305 > 2 11 Mg 0.16907607683615 0.75000000000000 0.05509632882946 24.305 > 2 12 Mg 0.66907607683615 0.75000000000000 0.05509632882946 24.305 > 2 13 Mg 0.08092392316385 0.25000000000000 0.55509632882946 24.305 > 3 14 Mg 0.58092392316385 0.25000000000000 0.55509632882946 24.305 > 3 15 Mg 0.08092392316385 0.58333333333333 0.55509632882946 24.305 > 3 16 Mg 0.58092392316385 0.58333333333333 0.55509632882946 24.305 > 3 17 Mg 0.08092392316385 0.91666666666667 0.55509632882946 24.305 > 3 18 Mg 0.58092392316385 0.91666666666667 0.55509632882946 24.305 > 3 19 Mg 0.41907607683615 0.08333333333333 0.44490367117054 24.305 > 4 20 Mg 0.91907607683615 0.08333333333333 0.44490367117054 24.305 > 4 21 Mg 0.41907607683615 0.41666666666667 0.44490367117054 24.305 > 4 22 Mg 0.91907607683615 0.41666666666667 0.44490367117054 24.305 > 4 23 Mg 0.41907607683615 0.75000000000000 0.44490367117054 24.305 > 4 24 Mg 0.91907607683615 0.75000000000000 0.44490367117054 24.305 > 4 *25 Br 0.48816428821456 0.08333333333333 0.60231836025479 79.904 > 5 26 Br 0.98816428821456 0.08333333333333 0.60231836025479 79.904 > 5 27 Br 0.48816428821456 0.41666666666667 0.60231836025479 79.904 > 5 28 Br 0.98816428821456 0.41666666666667 0.60231836025479 79.904 > 5 29 Br 0.48816428821456 0.75000000000000 0.60231836025479 79.904 > 5 30 Br 0.98816428821456 0.75000000000000 0.60231836025479 79.904 > 5 31 Br 0.01183571178544 0.25000000000000 0.39768163974521 79.904 > 6 32 Br 0.51183571178544 0.25000000000000 0.39768163974521 79.904 > 6 33 Br 0.01183571178544 0.58333333333333 0.39768163974521 79.904 > 6 34 Br 0.51183571178544 0.58333333333333 0.39768163974521 79.904 > 6 35 Br 0.01183571178544 0.91666666666667 0.39768163974521 79.904 > 6 36 Br 0.51183571178544 0.91666666666667 0.39768163974521 79.904 > 6 37 Br 0.23816428821456 0.08333333333333 0.89768163974521 79.904 > 7 38 Br 0.73816428821456 0.08333333333333 0.89768163974521 79.904 > 7 39 Br 0.23816428821456 0.41666666666667 0.89768163974521 79.904 > 7 40 Br 0.73816428821456 0.41666666666667 0.89768163974521 79.904 > 7 41 Br 0.23816428821456 0.75000000000000 0.89768163974521 79.904 > 7 42 Br 0.73816428821456 0.75000000000000 0.89768163974521 79.904 > 7 43 Br 0.26183571178544 0.25000000000000 0.10231836025479 79.904 > 8 44 Br 0.76183571178544 0.25000000000000 0.10231836025479 79.904 > 8 45 Br 0.26183571178544 0.58333333333333 0.10231836025479 79.904 > 8 46 Br 0.76183571178544 0.58333333333333 0.10231836025479 79.904 > 8 47 Br 0.26183571178544 0.91666666666667 0.10231836025479 79.904 > 8 48 Br 0.76183571178544 0.91666666666667 0.10231836025479 79.904 > 8 *49 Br 0.16470266675868 0.08333333333333 0.49694058933595 79.904 > 9 50 Br 0.66470266675868 0.08333333333333 0.49694058933595 79.904 > 9 51 Br 0.16470266675868 0.41666666666667 0.49694058933595 79.904 > 9 52 Br 0.66470266675868 0.41666666666667 0.49694058933595 79.904 > 9 53 Br 0.16470266675868 0.75000000000000 0.49694058933595 79.904 > 9 54 Br 0.66470266675868 0.75000000000000 0.49694058933595 79.904 > 9 55 Br 0.33529733324132 0.25000000000000 0.50305941066405 79.904 > 10 56 Br 0.83529733324132 0.25000000000000 0.50305941066405 79.904 > 10 57 Br 0.33529733324132 0.58333333333333 0.50305941066405 79.904 > 10 58 Br 0.83529733324132 0.58333333333333 0.50305941066405 79.904 > 10 59 Br 0.33529733324132 0.91666666666667 0.50305941066405 79.904 > 10 60 Br 0.83529733324132 0.91666666666667 0.50305941066405 79.904 > 10 61 Br 0.41470266675868 0.08333333333333 0.00305941066405 79.904 > 11 62 Br 0.91470266675868 0.08333333333333 0.00305941066405 79.904 > 11 63 Br 0.41470266675868 0.41666666666667 0.00305941066405 79.904 > 11 64 Br 0.91470266675868 0.41666666666667 0.00305941066405 79.904 > 11 65 Br 0.41470266675868 0.75000000000000 0.00305941066405 79.904 > 11 66 Br 0.91470266675868 0.75000000000000 0.00305941066405 79.904 > 11 67 Br 0.08529733324132 0.25000000000000 0.99694058933595 79.904 > 12 68 Br 0.58529733324132 0.25000000000000 0.99694058933595 79.904 > 12 69 Br 0.08529733324132 0.58333333333333 0.99694058933595 79.904 > 12 70 Br 0.58529733324132 0.58333333333333 0.99694058933595 79.904 > 12 71 Br 0.08529733324132 0.91666666666667 0.99694058933595 79.904 > 12 72 Br 0.58529733324132 0.91666666666667 0.99694058933595 79.904 > 12 *73 Br 0.36254732599633 0.08333333333333 0.28779065935709 79.904 > 13 74 Br 0.86254732599633 0.08333333333333 0.28779065935709 79.904 > 13 75 Br 0.36254732599633 0.41666666666667 0.28779065935709 79.904 > 13 76 Br 0.86254732599633 0.41666666666667 0.28779065935709 79.904 > 13 77 Br 0.36254732599633 0.75000000000000 0.28779065935709 79.904 > 13 78 Br 0.86254732599633 0.75000000000000 0.28779065935709 79.904 > 13 79 Br 0.13745267400367 0.25000000000000 0.71220934064291 79.904 > 14 80 Br 0.63745267400367 0.25000000000000 0.71220934064291 79.904 > 14 81 Br 0.13745267400367 0.58333333333333 0.71220934064291 79.904 > 14 82 Br 0.63745267400367 0.58333333333333 0.71220934064291 79.904 > 14 83 Br 0.13745267400367 0.91666666666667 0.71220934064291 79.904 > 14 84 Br 0.63745267400367 0.91666666666667 0.71220934064291 79.904 > 14 85 Br 0.11254732599633 0.08333333333333 0.21220934064291 79.904 > 15 86 Br 0.61254732599633 0.08333333333333 0.21220934064291 79.904 > 15 87 Br 0.11254732599633 0.41666666666667 0.21220934064291 79.904 > 15 88 Br 0.61254732599633 0.41666666666667 0.21220934064291 79.904 > 15 89 Br 0.11254732599633 0.75000000000000 0.21220934064291 79.904 > 15 90 Br 0.61254732599633 0.75000000000000 0.21220934064291 79.904 > 15 91 Br 0.38745267400367 0.25000000000000 0.78779065935709 79.904 > 16 92 Br 0.88745267400367 0.25000000000000 0.78779065935709 79.904 > 16 93 Br 0.38745267400367 0.58333333333333 0.78779065935709 79.904 > 16 94 Br 0.88745267400367 0.58333333333333 0.78779065935709 79.904 > 16 95 Br 0.38745267400367 0.91666666666667 0.78779065935709 79.904 > 16 96 Br 0.88745267400367 0.91666666666667 0.78779065935709 79.904 > 16 *97 In 0.48316840474196 0.25000000000000 0.17574689592491 114.818 > 17 98 In 0.98316840474196 0.25000000000000 0.17574689592491 114.818 > 17 99 In 0.48316840474196 0.58333333333333 0.17574689592491 114.818 > 17 100 In 0.98316840474196 0.58333333333333 0.17574689592491 114.818 > 17 101 In 0.48316840474196 0.91666666666667 0.17574689592491 114.818 > 17 102 In 0.98316840474196 0.91666666666667 0.17574689592491 114.818 > 17 103 In 0.01683159525804 0.08333333333333 0.82425310407509 114.818 > 18 104 In 0.51683159525804 0.08333333333333 0.82425310407509 114.818 > 18 105 In 0.01683159525804 0.41666666666667 0.82425310407509 114.818 > 18 106 In 0.51683159525804 0.41666666666667 0.82425310407509 114.818 > 18 107 In 0.01683159525804 0.75000000000000 0.82425310407509 114.818 > 18 108 In 0.51683159525804 0.75000000000000 0.82425310407509 114.818 > 18 109 In 0.23316840474196 0.25000000000000 0.32425310407509 114.818 > 19 110 In 0.73316840474196 0.25000000000000 0.32425310407509 114.818 > 19 111 In 0.23316840474196 0.58333333333333 0.32425310407509 114.818 > 19 112 In 0.73316840474196 0.58333333333333 0.32425310407509 114.818 > 19 113 In 0.23316840474196 0.91666666666667 0.32425310407509 114.818 > 19 114 In 0.73316840474196 0.91666666666667 0.32425310407509 114.818 > 19 115 In 0.26683159525804 0.08333333333333 0.67574689592491 114.818 > 20 116 In 0.76683159525804 0.08333333333333 0.67574689592491 114.818 > 20 117 In 0.26683159525804 0.41666666666667 0.67574689592491 114.818 > 20 118 In 0.76683159525804 0.41666666666667 0.67574689592491 114.818 > 20 119 In 0.26683159525804 0.75000000000000 0.67574689592491 114.818 > 20 120 In 0.76683159525804 0.75000000000000 0.67574689592491 114.818 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1259037 0.0000000 0.0000000 0.0000000 5.0392629 0.0000000 0.0000000 0.0000000 4.8755384 -------------------------- Born effective charges -------------------------- 1 Mg 2.2627803 0.0000000 -0.2115763 0.0000000 2.4201069 0.0000000 -0.1139228 0.0000000 2.1095788 2 Mg 2.2627803 0.0000000 -0.2115763 0.0000000 2.4201069 0.0000000 -0.1139228 0.0000000 2.1095788 3 Mg 2.2627803 0.0000000 0.2115763 0.0000000 2.4201069 0.0000000 0.1139228 0.0000000 2.1095788 4 Mg 2.2627803 0.0000000 0.2115763 0.0000000 2.4201069 0.0000000 0.1139228 0.0000000 2.1095788 5 Br -1.2203655 0.0000000 -0.2276449 0.0000000 -1.1665090 0.0000000 -0.1581255 0.0000000 -1.5072082 6 Br -1.2203655 0.0000000 -0.2276449 0.0000000 -1.1665090 0.0000000 -0.1581255 0.0000000 -1.5072082 7 Br -1.2203655 0.0000000 0.2276449 0.0000000 -1.1665090 0.0000000 0.1581255 0.0000000 -1.5072082 8 Br -1.2203655 0.0000000 0.2276449 0.0000000 -1.1665090 0.0000000 0.1581255 0.0000000 -1.5072082 9 Br -1.3660670 0.0000000 0.1787214 0.0000000 -1.5745407 0.0000000 0.1079017 0.0000000 -1.5513764 10 Br -1.3660670 0.0000000 0.1787214 0.0000000 -1.5745407 0.0000000 0.1079017 0.0000000 -1.5513764 11 Br -1.3660670 0.0000000 -0.1787214 0.0000000 -1.5745407 0.0000000 -0.1079017 0.0000000 -1.5513764 12 Br -1.3660670 0.0000000 -0.1787214 0.0000000 -1.5745407 0.0000000 -0.1079017 0.0000000 -1.5513764 13 Br -2.1934400 0.0000000 0.4262407 0.0000000 -1.6040956 0.0000000 0.2941246 0.0000000 -1.2856009 14 Br -2.1934400 0.0000000 0.4262407 0.0000000 -1.6040956 0.0000000 0.2941246 0.0000000 -1.2856009 15 Br -2.1934400 0.0000000 -0.4262407 0.0000000 -1.6040956 0.0000000 -0.2941246 0.0000000 -1.2856009 16 Br -2.1934400 0.0000000 -0.4262407 0.0000000 -1.6040956 0.0000000 -0.2941246 0.0000000 -1.2856009 17 In 2.5170922 0.0000000 -0.2602726 0.0000000 1.9250385 0.0000000 -0.2209534 0.0000000 2.2346066 18 In 2.5170922 0.0000000 -0.2602726 0.0000000 1.9250385 0.0000000 -0.2209534 0.0000000 2.2346066 19 In 2.5170922 0.0000000 0.2602726 0.0000000 1.9250385 0.0000000 0.2209534 0.0000000 2.2346066 20 In 2.5170922 0.0000000 0.2602726 0.0000000 1.9250385 0.0000000 0.2209534 0.0000000 2.2346066 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.151 Solver_block: 200 / 320 - Time: 2.139 Solver_block: 300 / 320 - Time: 2.134 Solver_block: 320 / 320 - Time: 0.525 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.984 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 08:11:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:11:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.360213969999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.915204329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.115574889999998 Atomic positions (fractional): 1 Mg 0.66184784632770 0.75000000000000 0.94490367117054 24.305 2 Mg 0.33815215367230 0.25000000000000 0.05509632882946 24.305 3 Mg 0.16184784632770 0.75000000000000 0.55509632882946 24.305 4 Mg 0.83815215367230 0.25000000000000 0.44490367117054 24.305 5 Br 0.97632857642912 0.25000000000000 0.60231836025479 79.904 6 Br 0.02367142357088 0.75000000000000 0.39768163974521 79.904 7 Br 0.47632857642913 0.25000000000000 0.89768163974521 79.904 8 Br 0.52367142357088 0.75000000000000 0.10231836025479 79.904 9 Br 0.32940533351735 0.25000000000000 0.49694058933595 79.904 10 Br 0.67059466648265 0.75000000000000 0.50305941066405 79.904 11 Br 0.82940533351735 0.25000000000000 0.00305941066405 79.904 12 Br 0.17059466648265 0.75000000000000 0.99694058933595 79.904 13 Br 0.72509465199266 0.25000000000000 0.28779065935709 79.904 14 Br 0.27490534800734 0.75000000000000 0.71220934064291 79.904 15 Br 0.22509465199266 0.25000000000000 0.21220934064291 79.904 16 Br 0.77490534800734 0.75000000000000 0.78779065935709 79.904 17 In 0.96633680948391 0.75000000000000 0.17574689592491 114.818 18 In 0.03366319051608 0.25000000000000 0.82425310407509 114.818 19 In 0.46633680948391 0.75000000000000 0.32425310407509 114.818 20 In 0.53366319051609 0.25000000000000 0.67574689592491 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.720427939999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.745612989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.115574889999998 Atomic positions (fractional): 1 Mg 0.33092392316385 0.25000000000000 0.94490367117054 24.305 > 1 2 Mg 0.83092392316385 0.25000000000000 0.94490367117054 24.305 > 1 3 Mg 0.33092392316385 0.58333333333333 0.94490367117054 24.305 > 1 4 Mg 0.83092392316385 0.58333333333333 0.94490367117054 24.305 > 1 5 Mg 0.33092392316385 0.91666666666667 0.94490367117054 24.305 > 1 6 Mg 0.83092392316385 0.91666666666667 0.94490367117054 24.305 > 1 7 Mg 0.16907607683615 0.08333333333333 0.05509632882946 24.305 > 7 8 Mg 0.66907607683615 0.08333333333333 0.05509632882946 24.305 > 7 9 Mg 0.16907607683615 0.41666666666667 0.05509632882946 24.305 > 7 10 Mg 0.66907607683615 0.41666666666667 0.05509632882946 24.305 > 7 11 Mg 0.16907607683615 0.75000000000000 0.05509632882946 24.305 > 7 12 Mg 0.66907607683615 0.75000000000000 0.05509632882946 24.305 > 7 13 Mg 0.08092392316385 0.25000000000000 0.55509632882946 24.305 > 13 14 Mg 0.58092392316385 0.25000000000000 0.55509632882946 24.305 > 13 15 Mg 0.08092392316385 0.58333333333333 0.55509632882946 24.305 > 13 16 Mg 0.58092392316385 0.58333333333333 0.55509632882946 24.305 > 13 17 Mg 0.08092392316385 0.91666666666667 0.55509632882946 24.305 > 13 18 Mg 0.58092392316385 0.91666666666667 0.55509632882946 24.305 > 13 19 Mg 0.41907607683615 0.08333333333333 0.44490367117054 24.305 > 19 20 Mg 0.91907607683615 0.08333333333333 0.44490367117054 24.305 > 19 21 Mg 0.41907607683615 0.41666666666667 0.44490367117054 24.305 > 19 22 Mg 0.91907607683615 0.41666666666667 0.44490367117054 24.305 > 19 23 Mg 0.41907607683615 0.75000000000000 0.44490367117054 24.305 > 19 24 Mg 0.91907607683615 0.75000000000000 0.44490367117054 24.305 > 19 25 Br 0.48816428821456 0.08333333333333 0.60231836025479 79.904 > 25 26 Br 0.98816428821456 0.08333333333333 0.60231836025479 79.904 > 25 27 Br 0.48816428821456 0.41666666666667 0.60231836025479 79.904 > 25 28 Br 0.98816428821456 0.41666666666667 0.60231836025479 79.904 > 25 29 Br 0.48816428821456 0.75000000000000 0.60231836025479 79.904 > 25 30 Br 0.98816428821456 0.75000000000000 0.60231836025479 79.904 > 25 31 Br 0.01183571178544 0.25000000000000 0.39768163974521 79.904 > 31 32 Br 0.51183571178544 0.25000000000000 0.39768163974521 79.904 > 31 33 Br 0.01183571178544 0.58333333333333 0.39768163974521 79.904 > 31 34 Br 0.51183571178544 0.58333333333333 0.39768163974521 79.904 > 31 35 Br 0.01183571178544 0.91666666666667 0.39768163974521 79.904 > 31 36 Br 0.51183571178544 0.91666666666667 0.39768163974521 79.904 > 31 37 Br 0.23816428821456 0.08333333333333 0.89768163974521 79.904 > 37 38 Br 0.73816428821456 0.08333333333333 0.89768163974521 79.904 > 37 39 Br 0.23816428821456 0.41666666666667 0.89768163974521 79.904 > 37 40 Br 0.73816428821456 0.41666666666667 0.89768163974521 79.904 > 37 41 Br 0.23816428821456 0.75000000000000 0.89768163974521 79.904 > 37 42 Br 0.73816428821456 0.75000000000000 0.89768163974521 79.904 > 37 43 Br 0.26183571178544 0.25000000000000 0.10231836025479 79.904 > 43 44 Br 0.76183571178544 0.25000000000000 0.10231836025479 79.904 > 43 45 Br 0.26183571178544 0.58333333333333 0.10231836025479 79.904 > 43 46 Br 0.76183571178544 0.58333333333333 0.10231836025479 79.904 > 43 47 Br 0.26183571178544 0.91666666666667 0.10231836025479 79.904 > 43 48 Br 0.76183571178544 0.91666666666667 0.10231836025479 79.904 > 43 49 Br 0.16470266675868 0.08333333333333 0.49694058933595 79.904 > 49 50 Br 0.66470266675868 0.08333333333333 0.49694058933595 79.904 > 49 51 Br 0.16470266675868 0.41666666666667 0.49694058933595 79.904 > 49 52 Br 0.66470266675868 0.41666666666667 0.49694058933595 79.904 > 49 53 Br 0.16470266675868 0.75000000000000 0.49694058933595 79.904 > 49 54 Br 0.66470266675868 0.75000000000000 0.49694058933595 79.904 > 49 55 Br 0.33529733324132 0.25000000000000 0.50305941066405 79.904 > 55 56 Br 0.83529733324132 0.25000000000000 0.50305941066405 79.904 > 55 57 Br 0.33529733324132 0.58333333333333 0.50305941066405 79.904 > 55 58 Br 0.83529733324132 0.58333333333333 0.50305941066405 79.904 > 55 59 Br 0.33529733324132 0.91666666666667 0.50305941066405 79.904 > 55 60 Br 0.83529733324132 0.91666666666667 0.50305941066405 79.904 > 55 61 Br 0.41470266675868 0.08333333333333 0.00305941066405 79.904 > 61 62 Br 0.91470266675868 0.08333333333333 0.00305941066405 79.904 > 61 63 Br 0.41470266675868 0.41666666666667 0.00305941066405 79.904 > 61 64 Br 0.91470266675868 0.41666666666667 0.00305941066405 79.904 > 61 65 Br 0.41470266675868 0.75000000000000 0.00305941066405 79.904 > 61 66 Br 0.91470266675868 0.75000000000000 0.00305941066405 79.904 > 61 67 Br 0.08529733324132 0.25000000000000 0.99694058933595 79.904 > 67 68 Br 0.58529733324132 0.25000000000000 0.99694058933595 79.904 > 67 69 Br 0.08529733324132 0.58333333333333 0.99694058933595 79.904 > 67 70 Br 0.58529733324132 0.58333333333333 0.99694058933595 79.904 > 67 71 Br 0.08529733324132 0.91666666666667 0.99694058933595 79.904 > 67 72 Br 0.58529733324132 0.91666666666667 0.99694058933595 79.904 > 67 73 Br 0.36254732599633 0.08333333333333 0.28779065935709 79.904 > 73 74 Br 0.86254732599633 0.08333333333333 0.28779065935709 79.904 > 73 75 Br 0.36254732599633 0.41666666666667 0.28779065935709 79.904 > 73 76 Br 0.86254732599633 0.41666666666667 0.28779065935709 79.904 > 73 77 Br 0.36254732599633 0.75000000000000 0.28779065935709 79.904 > 73 78 Br 0.86254732599633 0.75000000000000 0.28779065935709 79.904 > 73 79 Br 0.13745267400367 0.25000000000000 0.71220934064291 79.904 > 79 80 Br 0.63745267400367 0.25000000000000 0.71220934064291 79.904 > 79 81 Br 0.13745267400367 0.58333333333333 0.71220934064291 79.904 > 79 82 Br 0.63745267400367 0.58333333333333 0.71220934064291 79.904 > 79 83 Br 0.13745267400367 0.91666666666667 0.71220934064291 79.904 > 79 84 Br 0.63745267400367 0.91666666666667 0.71220934064291 79.904 > 79 85 Br 0.11254732599633 0.08333333333333 0.21220934064291 79.904 > 85 86 Br 0.61254732599633 0.08333333333333 0.21220934064291 79.904 > 85 87 Br 0.11254732599633 0.41666666666667 0.21220934064291 79.904 > 85 88 Br 0.61254732599633 0.41666666666667 0.21220934064291 79.904 > 85 89 Br 0.11254732599633 0.75000000000000 0.21220934064291 79.904 > 85 90 Br 0.61254732599633 0.75000000000000 0.21220934064291 79.904 > 85 91 Br 0.38745267400367 0.25000000000000 0.78779065935709 79.904 > 91 92 Br 0.88745267400367 0.25000000000000 0.78779065935709 79.904 > 91 93 Br 0.38745267400367 0.58333333333333 0.78779065935709 79.904 > 91 94 Br 0.88745267400367 0.58333333333333 0.78779065935709 79.904 > 91 95 Br 0.38745267400367 0.91666666666667 0.78779065935709 79.904 > 91 96 Br 0.88745267400367 0.91666666666667 0.78779065935709 79.904 > 91 97 In 0.48316840474196 0.25000000000000 0.17574689592491 114.818 > 97 98 In 0.98316840474196 0.25000000000000 0.17574689592491 114.818 > 97 99 In 0.48316840474196 0.58333333333333 0.17574689592491 114.818 > 97 100 In 0.98316840474196 0.58333333333333 0.17574689592491 114.818 > 97 101 In 0.48316840474196 0.91666666666667 0.17574689592491 114.818 > 97 102 In 0.98316840474196 0.91666666666667 0.17574689592491 114.818 > 97 103 In 0.01683159525804 0.08333333333333 0.82425310407509 114.818 > 103 104 In 0.51683159525804 0.08333333333333 0.82425310407509 114.818 > 103 105 In 0.01683159525804 0.41666666666667 0.82425310407509 114.818 > 103 106 In 0.51683159525804 0.41666666666667 0.82425310407509 114.818 > 103 107 In 0.01683159525804 0.75000000000000 0.82425310407509 114.818 > 103 108 In 0.51683159525804 0.75000000000000 0.82425310407509 114.818 > 103 109 In 0.23316840474196 0.25000000000000 0.32425310407509 114.818 > 109 110 In 0.73316840474196 0.25000000000000 0.32425310407509 114.818 > 109 111 In 0.23316840474196 0.58333333333333 0.32425310407509 114.818 > 109 112 In 0.73316840474196 0.58333333333333 0.32425310407509 114.818 > 109 113 In 0.23316840474196 0.91666666666667 0.32425310407509 114.818 > 109 114 In 0.73316840474196 0.91666666666667 0.32425310407509 114.818 > 109 115 In 0.26683159525804 0.08333333333333 0.67574689592491 114.818 > 115 116 In 0.76683159525804 0.08333333333333 0.67574689592491 114.818 > 115 117 In 0.26683159525804 0.41666666666667 0.67574689592491 114.818 > 115 118 In 0.76683159525804 0.41666666666667 0.67574689592491 114.818 > 115 119 In 0.26683159525804 0.75000000000000 0.67574689592491 114.818 > 115 120 In 0.76683159525804 0.75000000000000 0.67574689592491 114.818 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1259037 0.0000000 0.0000000 0.0000000 5.0392629 0.0000000 0.0000000 0.0000000 4.8755384 -------------------------- Born effective charges -------------------------- 1 Mg 2.2627803 0.0000000 -0.2115763 0.0000000 2.4201069 0.0000000 -0.1139228 0.0000000 2.1095788 2 Mg 2.2627803 0.0000000 -0.2115763 0.0000000 2.4201069 0.0000000 -0.1139228 0.0000000 2.1095788 3 Mg 2.2627803 0.0000000 0.2115763 0.0000000 2.4201069 0.0000000 0.1139228 0.0000000 2.1095788 4 Mg 2.2627803 0.0000000 0.2115763 0.0000000 2.4201069 0.0000000 0.1139228 0.0000000 2.1095788 5 Br -1.2203655 0.0000000 -0.2276449 0.0000000 -1.1665090 0.0000000 -0.1581255 0.0000000 -1.5072082 6 Br -1.2203655 0.0000000 -0.2276449 0.0000000 -1.1665090 0.0000000 -0.1581255 0.0000000 -1.5072082 7 Br -1.2203655 0.0000000 0.2276449 0.0000000 -1.1665090 0.0000000 0.1581255 0.0000000 -1.5072082 8 Br -1.2203655 0.0000000 0.2276449 0.0000000 -1.1665090 0.0000000 0.1581255 0.0000000 -1.5072082 9 Br -1.3660670 0.0000000 0.1787214 0.0000000 -1.5745407 0.0000000 0.1079017 0.0000000 -1.5513764 10 Br -1.3660670 0.0000000 0.1787214 0.0000000 -1.5745407 0.0000000 0.1079017 0.0000000 -1.5513764 11 Br -1.3660670 0.0000000 -0.1787214 0.0000000 -1.5745407 0.0000000 -0.1079017 0.0000000 -1.5513764 12 Br -1.3660670 0.0000000 -0.1787214 0.0000000 -1.5745407 0.0000000 -0.1079017 0.0000000 -1.5513764 13 Br -2.1934400 0.0000000 0.4262407 0.0000000 -1.6040956 0.0000000 0.2941246 0.0000000 -1.2856009 14 Br -2.1934400 0.0000000 0.4262407 0.0000000 -1.6040956 0.0000000 0.2941246 0.0000000 -1.2856009 15 Br -2.1934400 0.0000000 -0.4262407 0.0000000 -1.6040956 0.0000000 -0.2941246 0.0000000 -1.2856009 16 Br -2.1934400 0.0000000 -0.4262407 0.0000000 -1.6040956 0.0000000 -0.2941246 0.0000000 -1.2856009 17 In 2.5170922 0.0000000 -0.2602726 0.0000000 1.9250385 0.0000000 -0.2209534 0.0000000 2.2346066 18 In 2.5170922 0.0000000 -0.2602726 0.0000000 1.9250385 0.0000000 -0.2209534 0.0000000 2.2346066 19 In 2.5170922 0.0000000 0.2602726 0.0000000 1.9250385 0.0000000 0.2209534 0.0000000 2.2346066 20 In 2.5170922 0.0000000 0.2602726 0.0000000 1.9250385 0.0000000 0.2209534 0.0000000 2.2346066 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 08:12:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:12:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.360213969999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.915204329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.115574889999998 Atomic positions (fractional): 1 Mg 0.66184784632770 0.75000000000000 0.94490367117054 24.305 2 Mg 0.33815215367230 0.25000000000000 0.05509632882946 24.305 3 Mg 0.16184784632770 0.75000000000000 0.55509632882946 24.305 4 Mg 0.83815215367230 0.25000000000000 0.44490367117054 24.305 5 Br 0.97632857642912 0.25000000000000 0.60231836025479 79.904 6 Br 0.02367142357088 0.75000000000000 0.39768163974521 79.904 7 Br 0.47632857642913 0.25000000000000 0.89768163974521 79.904 8 Br 0.52367142357088 0.75000000000000 0.10231836025479 79.904 9 Br 0.32940533351735 0.25000000000000 0.49694058933595 79.904 10 Br 0.67059466648265 0.75000000000000 0.50305941066405 79.904 11 Br 0.82940533351735 0.25000000000000 0.00305941066405 79.904 12 Br 0.17059466648265 0.75000000000000 0.99694058933595 79.904 13 Br 0.72509465199266 0.25000000000000 0.28779065935709 79.904 14 Br 0.27490534800734 0.75000000000000 0.71220934064291 79.904 15 Br 0.22509465199266 0.25000000000000 0.21220934064291 79.904 16 Br 0.77490534800734 0.75000000000000 0.78779065935709 79.904 17 In 0.96633680948391 0.75000000000000 0.17574689592491 114.818 18 In 0.03366319051608 0.25000000000000 0.82425310407509 114.818 19 In 0.46633680948391 0.75000000000000 0.32425310407509 114.818 20 In 0.53366319051609 0.25000000000000 0.67574689592491 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.720427939999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.745612989999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.115574889999998 Atomic positions (fractional): 1 Mg 0.33092392316385 0.25000000000000 0.94490367117054 24.305 > 1 2 Mg 0.83092392316385 0.25000000000000 0.94490367117054 24.305 > 1 3 Mg 0.33092392316385 0.58333333333333 0.94490367117054 24.305 > 1 4 Mg 0.83092392316385 0.58333333333333 0.94490367117054 24.305 > 1 5 Mg 0.33092392316385 0.91666666666667 0.94490367117054 24.305 > 1 6 Mg 0.83092392316385 0.91666666666667 0.94490367117054 24.305 > 1 7 Mg 0.16907607683615 0.08333333333333 0.05509632882946 24.305 > 7 8 Mg 0.66907607683615 0.08333333333333 0.05509632882946 24.305 > 7 9 Mg 0.16907607683615 0.41666666666667 0.05509632882946 24.305 > 7 10 Mg 0.66907607683615 0.41666666666667 0.05509632882946 24.305 > 7 11 Mg 0.16907607683615 0.75000000000000 0.05509632882946 24.305 > 7 12 Mg 0.66907607683615 0.75000000000000 0.05509632882946 24.305 > 7 13 Mg 0.08092392316385 0.25000000000000 0.55509632882946 24.305 > 13 14 Mg 0.58092392316385 0.25000000000000 0.55509632882946 24.305 > 13 15 Mg 0.08092392316385 0.58333333333333 0.55509632882946 24.305 > 13 16 Mg 0.58092392316385 0.58333333333333 0.55509632882946 24.305 > 13 17 Mg 0.08092392316385 0.91666666666667 0.55509632882946 24.305 > 13 18 Mg 0.58092392316385 0.91666666666667 0.55509632882946 24.305 > 13 19 Mg 0.41907607683615 0.08333333333333 0.44490367117054 24.305 > 19 20 Mg 0.91907607683615 0.08333333333333 0.44490367117054 24.305 > 19 21 Mg 0.41907607683615 0.41666666666667 0.44490367117054 24.305 > 19 22 Mg 0.91907607683615 0.41666666666667 0.44490367117054 24.305 > 19 23 Mg 0.41907607683615 0.75000000000000 0.44490367117054 24.305 > 19 24 Mg 0.91907607683615 0.75000000000000 0.44490367117054 24.305 > 19 25 Br 0.48816428821456 0.08333333333333 0.60231836025479 79.904 > 25 26 Br 0.98816428821456 0.08333333333333 0.60231836025479 79.904 > 25 27 Br 0.48816428821456 0.41666666666667 0.60231836025479 79.904 > 25 28 Br 0.98816428821456 0.41666666666667 0.60231836025479 79.904 > 25 29 Br 0.48816428821456 0.75000000000000 0.60231836025479 79.904 > 25 30 Br 0.98816428821456 0.75000000000000 0.60231836025479 79.904 > 25 31 Br 0.01183571178544 0.25000000000000 0.39768163974521 79.904 > 31 32 Br 0.51183571178544 0.25000000000000 0.39768163974521 79.904 > 31 33 Br 0.01183571178544 0.58333333333333 0.39768163974521 79.904 > 31 34 Br 0.51183571178544 0.58333333333333 0.39768163974521 79.904 > 31 35 Br 0.01183571178544 0.91666666666667 0.39768163974521 79.904 > 31 36 Br 0.51183571178544 0.91666666666667 0.39768163974521 79.904 > 31 37 Br 0.23816428821456 0.08333333333333 0.89768163974521 79.904 > 37 38 Br 0.73816428821456 0.08333333333333 0.89768163974521 79.904 > 37 39 Br 0.23816428821456 0.41666666666667 0.89768163974521 79.904 > 37 40 Br 0.73816428821456 0.41666666666667 0.89768163974521 79.904 > 37 41 Br 0.23816428821456 0.75000000000000 0.89768163974521 79.904 > 37 42 Br 0.73816428821456 0.75000000000000 0.89768163974521 79.904 > 37 43 Br 0.26183571178544 0.25000000000000 0.10231836025479 79.904 > 43 44 Br 0.76183571178544 0.25000000000000 0.10231836025479 79.904 > 43 45 Br 0.26183571178544 0.58333333333333 0.10231836025479 79.904 > 43 46 Br 0.76183571178544 0.58333333333333 0.10231836025479 79.904 > 43 47 Br 0.26183571178544 0.91666666666667 0.10231836025479 79.904 > 43 48 Br 0.76183571178544 0.91666666666667 0.10231836025479 79.904 > 43 49 Br 0.16470266675868 0.08333333333333 0.49694058933595 79.904 > 49 50 Br 0.66470266675868 0.08333333333333 0.49694058933595 79.904 > 49 51 Br 0.16470266675868 0.41666666666667 0.49694058933595 79.904 > 49 52 Br 0.66470266675868 0.41666666666667 0.49694058933595 79.904 > 49 53 Br 0.16470266675868 0.75000000000000 0.49694058933595 79.904 > 49 54 Br 0.66470266675868 0.75000000000000 0.49694058933595 79.904 > 49 55 Br 0.33529733324132 0.25000000000000 0.50305941066405 79.904 > 55 56 Br 0.83529733324132 0.25000000000000 0.50305941066405 79.904 > 55 57 Br 0.33529733324132 0.58333333333333 0.50305941066405 79.904 > 55 58 Br 0.83529733324132 0.58333333333333 0.50305941066405 79.904 > 55 59 Br 0.33529733324132 0.91666666666667 0.50305941066405 79.904 > 55 60 Br 0.83529733324132 0.91666666666667 0.50305941066405 79.904 > 55 61 Br 0.41470266675868 0.08333333333333 0.00305941066405 79.904 > 61 62 Br 0.91470266675868 0.08333333333333 0.00305941066405 79.904 > 61 63 Br 0.41470266675868 0.41666666666667 0.00305941066405 79.904 > 61 64 Br 0.91470266675868 0.41666666666667 0.00305941066405 79.904 > 61 65 Br 0.41470266675868 0.75000000000000 0.00305941066405 79.904 > 61 66 Br 0.91470266675868 0.75000000000000 0.00305941066405 79.904 > 61 67 Br 0.08529733324132 0.25000000000000 0.99694058933595 79.904 > 67 68 Br 0.58529733324132 0.25000000000000 0.99694058933595 79.904 > 67 69 Br 0.08529733324132 0.58333333333333 0.99694058933595 79.904 > 67 70 Br 0.58529733324132 0.58333333333333 0.99694058933595 79.904 > 67 71 Br 0.08529733324132 0.91666666666667 0.99694058933595 79.904 > 67 72 Br 0.58529733324132 0.91666666666667 0.99694058933595 79.904 > 67 73 Br 0.36254732599633 0.08333333333333 0.28779065935709 79.904 > 73 74 Br 0.86254732599633 0.08333333333333 0.28779065935709 79.904 > 73 75 Br 0.36254732599633 0.41666666666667 0.28779065935709 79.904 > 73 76 Br 0.86254732599633 0.41666666666667 0.28779065935709 79.904 > 73 77 Br 0.36254732599633 0.75000000000000 0.28779065935709 79.904 > 73 78 Br 0.86254732599633 0.75000000000000 0.28779065935709 79.904 > 73 79 Br 0.13745267400367 0.25000000000000 0.71220934064291 79.904 > 79 80 Br 0.63745267400367 0.25000000000000 0.71220934064291 79.904 > 79 81 Br 0.13745267400367 0.58333333333333 0.71220934064291 79.904 > 79 82 Br 0.63745267400367 0.58333333333333 0.71220934064291 79.904 > 79 83 Br 0.13745267400367 0.91666666666667 0.71220934064291 79.904 > 79 84 Br 0.63745267400367 0.91666666666667 0.71220934064291 79.904 > 79 85 Br 0.11254732599633 0.08333333333333 0.21220934064291 79.904 > 85 86 Br 0.61254732599633 0.08333333333333 0.21220934064291 79.904 > 85 87 Br 0.11254732599633 0.41666666666667 0.21220934064291 79.904 > 85 88 Br 0.61254732599633 0.41666666666667 0.21220934064291 79.904 > 85 89 Br 0.11254732599633 0.75000000000000 0.21220934064291 79.904 > 85 90 Br 0.61254732599633 0.75000000000000 0.21220934064291 79.904 > 85 91 Br 0.38745267400367 0.25000000000000 0.78779065935709 79.904 > 91 92 Br 0.88745267400367 0.25000000000000 0.78779065935709 79.904 > 91 93 Br 0.38745267400367 0.58333333333333 0.78779065935709 79.904 > 91 94 Br 0.88745267400367 0.58333333333333 0.78779065935709 79.904 > 91 95 Br 0.38745267400367 0.91666666666667 0.78779065935709 79.904 > 91 96 Br 0.88745267400367 0.91666666666667 0.78779065935709 79.904 > 91 97 In 0.48316840474196 0.25000000000000 0.17574689592491 114.818 > 97 98 In 0.98316840474196 0.25000000000000 0.17574689592491 114.818 > 97 99 In 0.48316840474196 0.58333333333333 0.17574689592491 114.818 > 97 100 In 0.98316840474196 0.58333333333333 0.17574689592491 114.818 > 97 101 In 0.48316840474196 0.91666666666667 0.17574689592491 114.818 > 97 102 In 0.98316840474196 0.91666666666667 0.17574689592491 114.818 > 97 103 In 0.01683159525804 0.08333333333333 0.82425310407509 114.818 > 103 104 In 0.51683159525804 0.08333333333333 0.82425310407509 114.818 > 103 105 In 0.01683159525804 0.41666666666667 0.82425310407509 114.818 > 103 106 In 0.51683159525804 0.41666666666667 0.82425310407509 114.818 > 103 107 In 0.01683159525804 0.75000000000000 0.82425310407509 114.818 > 103 108 In 0.51683159525804 0.75000000000000 0.82425310407509 114.818 > 103 109 In 0.23316840474196 0.25000000000000 0.32425310407509 114.818 > 109 110 In 0.73316840474196 0.25000000000000 0.32425310407509 114.818 > 109 111 In 0.23316840474196 0.58333333333333 0.32425310407509 114.818 > 109 112 In 0.73316840474196 0.58333333333333 0.32425310407509 114.818 > 109 113 In 0.23316840474196 0.91666666666667 0.32425310407509 114.818 > 109 114 In 0.73316840474196 0.91666666666667 0.32425310407509 114.818 > 109 115 In 0.26683159525804 0.08333333333333 0.67574689592491 114.818 > 115 116 In 0.76683159525804 0.08333333333333 0.67574689592491 114.818 > 115 117 In 0.26683159525804 0.41666666666667 0.67574689592491 114.818 > 115 118 In 0.76683159525804 0.41666666666667 0.67574689592491 114.818 > 115 119 In 0.26683159525804 0.75000000000000 0.67574689592491 114.818 > 115 120 In 0.76683159525804 0.75000000000000 0.67574689592491 114.818 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1259037 0.0000000 0.0000000 0.0000000 5.0392629 0.0000000 0.0000000 0.0000000 4.8755384 -------------------------- Born effective charges -------------------------- 1 Mg 2.2627803 0.0000000 -0.2115763 0.0000000 2.4201069 0.0000000 -0.1139228 0.0000000 2.1095788 2 Mg 2.2627803 0.0000000 -0.2115763 0.0000000 2.4201069 0.0000000 -0.1139228 0.0000000 2.1095788 3 Mg 2.2627803 0.0000000 0.2115763 0.0000000 2.4201069 0.0000000 0.1139228 0.0000000 2.1095788 4 Mg 2.2627803 0.0000000 0.2115763 0.0000000 2.4201069 0.0000000 0.1139228 0.0000000 2.1095788 5 Br -1.2203655 0.0000000 -0.2276449 0.0000000 -1.1665090 0.0000000 -0.1581255 0.0000000 -1.5072082 6 Br -1.2203655 0.0000000 -0.2276449 0.0000000 -1.1665090 0.0000000 -0.1581255 0.0000000 -1.5072082 7 Br -1.2203655 0.0000000 0.2276449 0.0000000 -1.1665090 0.0000000 0.1581255 0.0000000 -1.5072082 8 Br -1.2203655 0.0000000 0.2276449 0.0000000 -1.1665090 0.0000000 0.1581255 0.0000000 -1.5072082 9 Br -1.3660670 0.0000000 0.1787214 0.0000000 -1.5745407 0.0000000 0.1079017 0.0000000 -1.5513764 10 Br -1.3660670 0.0000000 0.1787214 0.0000000 -1.5745407 0.0000000 0.1079017 0.0000000 -1.5513764 11 Br -1.3660670 0.0000000 -0.1787214 0.0000000 -1.5745407 0.0000000 -0.1079017 0.0000000 -1.5513764 12 Br -1.3660670 0.0000000 -0.1787214 0.0000000 -1.5745407 0.0000000 -0.1079017 0.0000000 -1.5513764 13 Br -2.1934400 0.0000000 0.4262407 0.0000000 -1.6040956 0.0000000 0.2941246 0.0000000 -1.2856009 14 Br -2.1934400 0.0000000 0.4262407 0.0000000 -1.6040956 0.0000000 0.2941246 0.0000000 -1.2856009 15 Br -2.1934400 0.0000000 -0.4262407 0.0000000 -1.6040956 0.0000000 -0.2941246 0.0000000 -1.2856009 16 Br -2.1934400 0.0000000 -0.4262407 0.0000000 -1.6040956 0.0000000 -0.2941246 0.0000000 -1.2856009 17 In 2.5170922 0.0000000 -0.2602726 0.0000000 1.9250385 0.0000000 -0.2209534 0.0000000 2.2346066 18 In 2.5170922 0.0000000 -0.2602726 0.0000000 1.9250385 0.0000000 -0.2209534 0.0000000 2.2346066 19 In 2.5170922 0.0000000 0.2602726 0.0000000 1.9250385 0.0000000 0.2209534 0.0000000 2.2346066 20 In 2.5170922 0.0000000 0.2602726 0.0000000 1.9250385 0.0000000 0.2209534 0.0000000 2.2346066 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 5 13 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 281, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 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 0.819 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 0.959 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.175 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.943 ( 0.000 0.000 0.000) 0.000 7.000 ( 0.000 0.000 0.000) 0.000 7.033 ( 0.000 0.000 0.000) 0.000 7.075 ( 0.000 0.000 0.000) 0.000 7.957 ( 0.000 0.000 0.000) 0.000 8.123 ( 0.000 0.000 0.000) 0.000 8.401 ( 0.000 0.000 0.000) 0.000 8.731 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 14.795 0.000 0.000) 14.795 0.403 ( 17.931 0.000 0.000) 17.931 0.444 ( 21.808 0.000 0.000) 21.808 0.854 ( 2.322 0.000 0.000) 2.322 0.861 ( -1.013 0.000 0.000) 1.013 0.876 ( 4.472 0.000 0.000) 4.472 0.898 ( -4.615 0.000 0.000) 4.615 1.038 ( -1.990 0.000 0.000) 1.990 1.157 ( 1.128 0.000 0.000) 1.128 1.163 ( -0.865 0.000 0.000) 0.865 1.235 ( 3.321 0.000 0.000) 3.321 1.342 ( -4.960 0.000 0.000) 4.960 1.367 ( -0.296 0.000 0.000) 0.296 1.392 ( 1.830 0.000 0.000) 1.830 1.417 ( -9.485 0.000 0.000) 9.485 1.502 ( 1.521 0.000 0.000) 1.521 1.595 ( 0.689 0.000 0.000) 0.689 1.797 ( -3.229 0.000 0.000) 3.229 1.804 ( 10.597 0.000 0.000) 10.597 1.829 ( -5.831 0.000 0.000) 5.831 1.862 ( 0.372 0.000 0.000) 0.372 1.976 ( -1.173 0.000 0.000) 1.173 2.139 ( 0.885 0.000 0.000) 0.885 2.206 ( 0.018 0.000 0.000) 0.018 2.217 ( -0.845 0.000 0.000) 0.845 2.289 ( -0.959 0.000 0.000) 0.959 2.414 ( 11.540 0.000 0.000) 11.540 2.419 ( -8.329 0.000 0.000) 8.329 2.526 ( -6.147 0.000 0.000) 6.147 2.538 ( -1.226 0.000 0.000) 1.226 2.579 ( -2.817 0.000 0.000) 2.817 2.631 ( 0.947 0.000 0.000) 0.947 2.633 ( 2.273 0.000 0.000) 2.273 2.710 ( 0.681 0.000 0.000) 0.681 2.721 ( 0.191 0.000 0.000) 0.191 2.728 ( 0.817 0.000 0.000) 0.817 2.829 ( 0.967 0.000 0.000) 0.967 3.088 ( -0.806 0.000 0.000) 0.806 3.123 ( -2.772 0.000 0.000) 2.772 3.238 ( -1.400 0.000 0.000) 1.400 3.333 ( 4.991 0.000 0.000) 4.991 3.553 ( -0.386 0.000 0.000) 0.386 3.651 ( 1.088 0.000 0.000) 1.088 3.770 ( -2.946 0.000 0.000) 2.946 4.164 ( 0.439 0.000 0.000) 0.439 4.171 ( -1.535 0.000 0.000) 1.535 4.195 ( 0.860 0.000 0.000) 0.860 4.252 ( 1.390 0.000 0.000) 1.390 5.964 ( 0.670 0.000 0.000) 0.670 5.970 ( 0.503 0.000 0.000) 0.503 6.016 ( -0.472 0.000 0.000) 0.472 6.024 ( -0.581 0.000 0.000) 0.581 6.946 ( -1.604 0.000 0.000) 1.604 7.021 ( -1.103 0.000 0.000) 1.103 7.180 ( 6.364 0.000 0.000) 6.364 7.820 ( -12.067 0.000 0.000) 12.067 8.074 ( 9.707 0.000 0.000) 9.707 8.221 ( 4.740 0.000 0.000) 4.740 8.386 ( -1.288 0.000 0.000) 1.288 8.715 ( -6.624 0.000 0.000) 6.624 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 9.010 0.000 0.000) 9.010 0.737 ( -4.308 0.000 0.000) 4.308 0.744 ( 13.410 0.000 0.000) 13.410 0.866 ( 4.169 0.000 0.000) 4.169 0.897 ( 13.836 0.000 0.000) 13.836 0.912 ( 2.747 0.000 0.000) 2.747 0.944 ( -0.157 0.000 0.000) 0.157 0.958 ( -5.654 0.000 0.000) 5.654 1.097 ( -10.549 0.000 0.000) 10.549 1.163 ( 1.281 0.000 0.000) 1.281 1.180 ( 0.449 0.000 0.000) 0.449 1.190 ( -8.893 0.000 0.000) 8.893 1.354 ( 2.269 0.000 0.000) 2.269 1.424 ( -1.530 0.000 0.000) 1.530 1.521 ( 5.666 0.000 0.000) 5.666 1.560 ( -2.089 0.000 0.000) 2.089 1.565 ( 8.449 0.000 0.000) 8.449 1.710 ( -3.709 0.000 0.000) 3.709 1.712 ( -3.422 0.000 0.000) 3.422 1.792 ( -8.058 0.000 0.000) 8.058 2.030 ( 5.740 0.000 0.000) 5.740 2.031 ( 8.782 0.000 0.000) 8.782 2.164 ( 1.441 0.000 0.000) 1.441 2.194 ( -1.133 0.000 0.000) 1.133 2.224 ( 1.349 0.000 0.000) 1.349 2.259 ( -1.701 0.000 0.000) 1.701 2.265 ( -4.965 0.000 0.000) 4.965 2.299 ( -9.460 0.000 0.000) 9.460 2.494 ( -2.302 0.000 0.000) 2.302 2.498 ( -2.322 0.000 0.000) 2.322 2.653 ( 0.937 0.000 0.000) 0.937 2.663 ( 0.274 0.000 0.000) 0.274 2.705 ( 5.990 0.000 0.000) 5.990 2.733 ( 0.793 0.000 0.000) 0.793 2.741 ( 0.202 0.000 0.000) 0.202 2.778 ( -3.480 0.000 0.000) 3.480 2.781 ( 8.781 0.000 0.000) 8.781 2.993 ( -8.418 0.000 0.000) 8.418 3.140 ( 3.250 0.000 0.000) 3.250 3.199 ( -2.234 0.000 0.000) 2.234 3.440 ( 4.555 0.000 0.000) 4.555 3.520 ( -2.773 0.000 0.000) 2.773 3.677 ( 1.347 0.000 0.000) 1.347 3.712 ( -2.133 0.000 0.000) 2.133 4.146 ( -0.643 0.000 0.000) 0.643 4.147 ( -0.705 0.000 0.000) 0.705 4.242 ( 2.138 0.000 0.000) 2.138 4.268 ( -0.156 0.000 0.000) 0.156 5.983 ( 0.980 0.000 0.000) 0.980 5.984 ( 0.760 0.000 0.000) 0.760 6.003 ( -0.722 0.000 0.000) 0.722 6.007 ( -0.944 0.000 0.000) 0.944 6.949 ( 1.484 0.000 0.000) 1.484 6.989 ( -1.873 0.000 0.000) 1.873 7.334 ( 8.498 0.000 0.000) 8.498 7.554 ( -11.954 0.000 0.000) 11.954 8.300 ( 2.838 0.000 0.000) 2.838 8.309 ( 11.234 0.000 0.000) 11.234 8.351 ( -1.929 0.000 0.000) 1.929 8.536 ( -9.715 0.000 0.000) 9.715 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.000 14.266 0.000) 14.266 0.301 ( 0.000 16.188 0.000) 16.188 0.541 ( 0.000 25.037 0.000) 25.037 0.829 ( 0.000 1.167 0.000) 1.167 0.877 ( 0.000 3.690 0.000) 3.690 0.888 ( 0.000 4.590 0.000) 4.590 0.994 ( 0.000 3.552 0.000) 3.552 1.116 ( 0.000 3.138 0.000) 3.138 1.123 ( 0.000 5.921 0.000) 5.921 1.263 ( 0.000 8.307 0.000) 8.307 1.352 ( 0.000 -0.471 0.000) 0.471 1.398 ( 0.000 1.080 0.000) 1.080 1.417 ( 0.000 2.143 0.000) 2.143 1.428 ( 0.000 -0.216 0.000) 0.216 1.507 ( 0.000 3.873 0.000) 3.873 1.517 ( 0.000 -2.617 0.000) 2.617 1.522 ( 0.000 8.574 0.000) 8.574 1.575 ( 0.000 2.588 0.000) 2.588 1.798 ( 0.000 -3.152 0.000) 3.152 1.899 ( 0.000 -8.984 0.000) 8.984 1.980 ( 0.000 11.996 0.000) 11.996 2.005 ( 0.000 7.900 0.000) 7.900 2.146 ( 0.000 2.695 0.000) 2.695 2.224 ( 0.000 -0.216 0.000) 0.216 2.274 ( 0.000 5.077 0.000) 5.077 2.325 ( 0.000 7.881 0.000) 7.881 2.369 ( 0.000 7.049 0.000) 7.049 2.483 ( 0.000 -4.114 0.000) 4.114 2.503 ( 0.000 -2.411 0.000) 2.411 2.511 ( 0.000 -2.712 0.000) 2.712 2.590 ( 0.000 2.934 0.000) 2.934 2.652 ( 0.000 0.196 0.000) 0.196 2.713 ( 0.000 -0.266 0.000) 0.266 2.736 ( 0.000 1.862 0.000) 1.862 2.751 ( 0.000 2.987 0.000) 2.987 2.783 ( 0.000 10.354 0.000) 10.354 2.806 ( 0.000 3.610 0.000) 3.610 2.808 ( 0.000 3.679 0.000) 3.679 3.112 ( 0.000 -1.599 0.000) 1.599 3.113 ( 0.000 -1.711 0.000) 1.711 3.258 ( 0.000 -0.740 0.000) 0.740 3.504 ( 0.000 -4.391 0.000) 4.391 3.627 ( 0.000 -1.053 0.000) 1.053 3.744 ( 0.000 -5.747 0.000) 5.747 4.134 ( 0.000 -0.539 0.000) 0.539 4.178 ( 0.000 -0.970 0.000) 0.970 4.181 ( 0.000 -1.794 0.000) 1.794 4.213 ( 0.000 -1.195 0.000) 1.195 6.105 ( 0.000 7.144 0.000) 7.144 6.109 ( 0.000 8.400 0.000) 8.400 6.160 ( 0.000 17.123 0.000) 17.123 6.917 ( 0.000 -2.604 0.000) 2.604 6.978 ( 0.000 -5.127 0.000) 5.127 6.979 ( 0.000 -2.323 0.000) 2.323 7.080 ( 0.000 0.550 0.000) 0.550 7.471 ( 0.000 2.103 0.000) 2.103 7.876 ( 0.000 -7.829 0.000) 7.829 8.052 ( 0.000 -6.388 0.000) 6.388 8.309 ( 0.000 -8.795 0.000) 8.795 8.585 ( 0.000 -13.939 0.000) 13.939 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 10.745 4.515 0.000) 11.655 0.420 ( 10.352 8.108 0.000) 13.149 0.775 ( 9.768 13.014 0.000) 16.272 0.849 ( 3.578 3.781 0.000) 5.205 0.923 ( -2.751 3.186 0.000) 4.210 0.937 ( 2.298 5.808 0.000) 6.246 0.940 ( 1.424 3.086 0.000) 3.399 1.088 ( -3.060 5.373 0.000) 6.183 1.228 ( 6.240 1.124 0.000) 6.340 1.256 ( -0.653 8.157 0.000) 8.183 1.303 ( -2.874 8.041 0.000) 8.539 1.345 ( -0.093 0.350 0.000) 0.362 1.350 ( -3.903 1.131 0.000) 4.063 1.403 ( -0.660 1.991 0.000) 2.098 1.411 ( -5.179 1.106 0.000) 5.296 1.519 ( 0.760 3.262 0.000) 3.349 1.591 ( -1.115 -0.334 0.000) 1.164 1.731 ( 8.398 -2.796 0.000) 8.851 1.812 ( 0.952 -1.043 0.000) 1.412 1.900 ( 1.909 -3.548 0.000) 4.029 1.944 ( -1.329 11.063 0.000) 11.143 1.970 ( -3.554 6.653 0.000) 7.543 2.157 ( 0.795 0.966 0.000) 1.252 2.259 ( -0.393 4.141 0.000) 4.160 2.259 ( -0.390 4.140 0.000) 4.159 2.342 ( -3.640 1.990 0.000) 4.148 2.400 ( -3.576 2.887 0.000) 4.596 2.446 ( 9.344 1.568 0.000) 9.474 2.515 ( -0.173 0.851 0.000) 0.869 2.526 ( -0.757 -1.064 0.000) 1.305 2.573 ( -3.305 2.462 0.000) 4.121 2.680 ( -0.617 -1.026 0.000) 1.198 2.699 ( 2.541 3.220 0.000) 4.101 2.753 ( 0.052 1.741 0.000) 1.742 2.769 ( 0.850 9.382 0.000) 9.421 2.796 ( 0.046 5.303 0.000) 5.303 2.814 ( 0.295 0.797 0.000) 0.850 3.010 ( 11.591 -11.139 0.000) 16.076 3.084 ( -1.315 -1.186 0.000) 1.771 3.090 ( -2.631 -1.545 0.000) 3.051 3.304 ( 3.462 -1.492 0.000) 3.770 3.498 ( -0.827 -4.978 0.000) 5.047 3.637 ( 0.939 -1.246 0.000) 1.560 3.720 ( -1.776 -4.480 0.000) 4.819 4.147 ( 0.080 -1.373 0.000) 1.375 4.157 ( -1.292 -1.027 0.000) 1.651 4.183 ( 1.174 -1.163 0.000) 1.653 4.235 ( 1.206 -1.600 0.000) 2.003 6.104 ( -0.083 7.845 0.000) 7.845 6.107 ( -0.135 8.681 0.000) 8.682 6.159 ( -0.085 16.804 0.000) 16.804 6.394 ( -17.295 24.211 0.000) 29.754 6.926 ( -1.946 -2.069 0.000) 2.841 6.988 ( -0.991 -3.556 0.000) 3.692 7.173 ( 5.882 -0.700 0.000) 5.924 7.664 ( -2.544 -12.200 0.000) 12.462 7.974 ( 8.190 -9.778 0.000) 12.755 8.105 ( 4.988 -8.701 0.000) 10.029 8.295 ( -1.169 -8.541 0.000) 8.620 8.534 ( -5.045 -15.141 0.000) 15.960 ======================= Grid point 7 (6/42) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 17.924 -7.645 0.000) 19.487 0.628 ( 7.690 3.289 0.000) 8.363 0.758 ( -5.136 2.133 0.000) 5.561 0.867 ( -2.408 -1.391 0.000) 2.781 0.941 ( -3.053 -0.256 0.000) 3.063 0.955 ( 2.669 3.788 0.000) 4.634 1.025 ( -1.448 7.202 0.000) 7.346 1.060 ( 2.820 8.589 0.000) 9.040 1.124 ( -4.132 4.198 0.000) 5.891 1.234 ( -4.892 4.152 0.000) 6.416 1.267 ( 0.190 9.064 0.000) 9.066 1.280 ( -0.600 4.826 0.000) 4.863 1.368 ( 0.978 4.974 0.000) 5.069 1.373 ( -1.214 -2.264 0.000) 2.569 1.513 ( 3.840 -0.189 0.000) 3.845 1.559 ( -1.342 0.309 0.000) 1.377 1.589 ( 9.306 3.802 0.000) 10.052 1.760 ( -5.569 1.479 0.000) 5.762 1.796 ( 0.571 4.243 0.000) 4.281 1.878 ( -5.338 6.782 0.000) 8.631 1.999 ( 5.195 0.178 0.000) 5.198 2.002 ( 4.457 1.574 0.000) 4.727 2.205 ( 4.200 2.058 0.000) 4.677 2.230 ( -2.197 1.812 0.000) 2.848 2.260 ( -0.687 3.667 0.000) 3.731 2.272 ( -0.700 2.464 0.000) 2.561 2.350 ( -2.424 8.401 0.000) 8.744 2.363 ( -6.604 5.683 0.000) 8.713 2.479 ( -2.263 -0.928 0.000) 2.446 2.494 ( -3.055 1.723 0.000) 3.507 2.683 ( 4.613 -1.236 0.000) 4.776 2.719 ( -0.293 2.533 0.000) 2.550 2.736 ( 6.064 2.749 0.000) 6.659 2.772 ( 1.020 1.093 0.000) 1.495 2.791 ( 0.877 5.275 0.000) 5.347 2.801 ( -0.990 5.847 0.000) 5.931 2.808 ( 2.493 4.375 0.000) 5.036 2.966 ( -7.891 -2.810 0.000) 8.377 3.106 ( 1.853 -1.733 0.000) 2.537 3.126 ( 0.898 -5.367 0.000) 5.442 3.387 ( 3.979 -4.094 0.000) 5.709 3.460 ( -2.678 -5.303 0.000) 5.941 3.660 ( 1.108 -1.664 0.000) 1.999 3.685 ( -1.344 -2.564 0.000) 2.895 4.135 ( -0.520 -1.052 0.000) 1.174 4.135 ( -0.584 -0.951 0.000) 1.116 4.224 ( 1.874 -1.777 0.000) 2.583 4.247 ( -0.200 -1.970 0.000) 1.980 6.102 ( -0.008 9.341 0.000) 9.341 6.104 ( -0.143 9.529 0.000) 9.530 6.162 ( 0.621 15.953 0.000) 15.965 6.202 ( -3.816 17.983 0.000) 18.383 6.921 ( 1.169 -2.874 0.000) 3.102 6.957 ( -1.769 -3.320 0.000) 3.762 7.313 ( 7.567 -2.063 0.000) 7.843 7.500 ( -9.555 -5.214 0.000) 10.885 8.168 ( 8.181 -14.352 0.000) 16.519 8.193 ( 2.834 -10.749 0.000) 11.116 8.269 ( -0.392 -7.042 0.000) 7.053 8.387 ( -8.082 -12.991 0.000) 15.300 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.000 13.522 0.000) 13.522 0.618 ( 0.000 15.244 0.000) 15.244 0.836 ( 0.000 2.776 0.000) 2.776 0.929 ( 0.000 -0.816 0.000) 0.816 0.943 ( 0.000 3.509 0.000) 3.509 0.981 ( 0.000 16.189 0.000) 16.189 1.080 ( 0.000 4.293 0.000) 4.293 1.194 ( 0.000 3.763 0.000) 3.763 1.263 ( 0.000 7.741 0.000) 7.741 1.351 ( 0.000 0.184 0.000) 0.184 1.396 ( 0.000 2.183 0.000) 2.183 1.437 ( 0.000 1.590 0.000) 1.590 1.445 ( 0.000 4.117 0.000) 4.117 1.490 ( 0.000 6.785 0.000) 6.785 1.543 ( 0.000 5.761 0.000) 5.761 1.578 ( 0.000 5.125 0.000) 5.125 1.640 ( 0.000 -6.005 0.000) 6.005 1.737 ( 0.000 -2.735 0.000) 2.735 1.795 ( 0.000 8.601 0.000) 8.601 1.797 ( 0.000 17.016 0.000) 17.016 2.168 ( 0.000 8.140 0.000) 8.140 2.223 ( 0.000 4.960 0.000) 4.960 2.228 ( 0.000 0.792 0.000) 0.792 2.229 ( 0.000 12.281 0.000) 12.281 2.348 ( 0.000 1.123 0.000) 1.123 2.411 ( 0.000 -2.241 0.000) 2.241 2.426 ( 0.000 -5.005 0.000) 5.005 2.483 ( 0.000 6.716 0.000) 6.716 2.498 ( 0.000 1.834 0.000) 1.834 2.565 ( 0.000 10.576 0.000) 10.576 2.655 ( 0.000 3.015 0.000) 3.015 2.676 ( 0.000 3.174 0.000) 3.174 2.706 ( 0.000 0.294 0.000) 0.294 2.810 ( 0.000 2.954 0.000) 2.954 2.822 ( 0.000 7.439 0.000) 7.439 2.847 ( 0.000 -0.821 0.000) 0.821 2.871 ( 0.000 2.337 0.000) 2.337 3.004 ( 0.000 11.390 0.000) 11.390 3.062 ( 0.000 -3.669 0.000) 3.669 3.129 ( 0.000 4.242 0.000) 4.242 3.275 ( 0.000 3.215 0.000) 3.215 3.426 ( 0.000 -2.049 0.000) 2.049 3.598 ( 0.000 -1.758 0.000) 1.758 3.616 ( 0.000 -6.791 0.000) 6.791 4.119 ( 0.000 -0.883 0.000) 0.883 4.144 ( 0.000 -1.871 0.000) 1.871 4.152 ( 0.000 -1.726 0.000) 1.726 4.180 ( 0.000 -2.070 0.000) 2.070 6.278 ( 0.000 9.210 0.000) 9.210 6.316 ( 0.000 11.339 0.000) 11.339 6.464 ( 0.000 10.495 0.000) 10.495 6.840 ( 0.000 -5.227 0.000) 5.227 6.844 ( 0.000 -8.664 0.000) 8.664 6.894 ( 0.000 -6.814 0.000) 6.814 7.092 ( 0.000 0.046 0.000) 0.046 7.439 ( 0.000 -7.247 0.000) 7.247 7.689 ( 0.000 -9.610 0.000) 9.610 7.950 ( 0.000 -1.627 0.000) 1.627 8.107 ( 0.000 -9.709 0.000) 9.709 8.244 ( 0.000 -18.754 0.000) 18.754 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -6.024 16.500 0.000) 17.565 0.616 ( 5.130 10.992 0.000) 12.131 0.848 ( 0.632 1.792 0.000) 1.900 0.933 ( -2.226 -3.492 0.000) 4.141 0.970 ( 3.581 3.943 0.000) 5.326 1.005 ( -3.695 4.587 0.000) 5.890 1.130 ( 5.383 9.593 0.000) 11.000 1.228 ( 1.690 -0.291 0.000) 1.715 1.233 ( -2.228 7.869 0.000) 8.178 1.349 ( -0.652 4.047 0.000) 4.099 1.380 ( -2.136 3.227 0.000) 3.870 1.400 ( -2.500 4.418 0.000) 5.076 1.435 ( 2.968 2.107 0.000) 3.640 1.492 ( -2.849 3.658 0.000) 4.637 1.505 ( -1.092 8.029 0.000) 8.103 1.585 ( 0.069 0.984 0.000) 0.986 1.667 ( 5.624 4.760 0.000) 7.368 1.776 ( -1.521 12.992 0.000) 13.081 1.790 ( 2.593 -2.325 0.000) 3.482 1.868 ( 4.318 4.682 0.000) 6.369 2.127 ( -3.280 7.167 0.000) 7.881 2.153 ( -1.793 5.258 0.000) 5.555 2.219 ( -0.220 9.147 0.000) 9.150 2.309 ( -0.848 0.656 0.000) 1.073 2.335 ( 2.687 3.597 0.000) 4.490 2.349 ( -2.428 1.537 0.000) 2.874 2.469 ( 2.337 1.290 0.000) 2.669 2.489 ( 0.382 -2.690 0.000) 2.717 2.563 ( 1.408 4.124 0.000) 4.358 2.589 ( 1.391 12.358 0.000) 12.436 2.653 ( -0.144 -0.813 0.000) 0.826 2.709 ( 3.105 1.407 0.000) 3.409 2.713 ( 1.167 9.206 0.000) 9.280 2.793 ( -2.591 0.241 0.000) 2.602 2.850 ( 1.722 1.097 0.000) 2.041 2.853 ( 0.076 0.741 0.000) 0.745 2.920 ( 5.921 2.010 0.000) 6.253 2.991 ( -0.242 10.453 0.000) 10.456 3.034 ( -2.807 -1.952 0.000) 3.419 3.126 ( -0.225 3.845 0.000) 3.852 3.307 ( 2.109 2.523 0.000) 3.289 3.408 ( -1.490 -2.331 0.000) 2.766 3.604 ( 0.501 -2.061 0.000) 2.121 3.617 ( 0.111 -5.637 0.000) 5.638 4.119 ( -0.247 -1.376 0.000) 1.398 4.133 ( -1.141 -1.345 0.000) 1.764 4.151 ( 0.884 -1.947 0.000) 2.139 4.192 ( 0.571 -2.723 0.000) 2.783 6.289 ( 0.927 9.517 0.000) 9.562 6.315 ( 0.064 11.078 0.000) 11.078 6.477 ( 0.917 12.014 0.000) 12.049 6.689 ( -8.296 6.641 0.000) 10.627 6.858 ( -2.185 -5.011 0.000) 5.467 6.871 ( -0.392 -8.578 0.000) 8.587 7.144 ( 4.004 -2.856 0.000) 4.919 7.430 ( -1.847 -11.858 0.000) 12.001 7.730 ( 3.515 -12.852 0.000) 13.324 7.942 ( -0.977 -7.369 0.000) 7.433 8.104 ( -0.122 -9.122 0.000) 9.123 8.209 ( -2.886 -15.385 0.000) 15.654 ======================= Grid point 12 (9/42) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 9.731 2.386 0.000) 10.020 0.729 ( 3.029 5.629 0.000) 6.392 0.786 ( -8.298 -3.889 0.000) 9.164 0.825 ( -3.096 4.423 0.000) 5.399 0.991 ( 1.164 3.623 0.000) 3.805 1.022 ( 0.818 2.271 0.000) 2.414 1.175 ( -2.648 5.364 0.000) 5.982 1.182 ( -2.478 7.512 0.000) 7.910 1.223 ( 2.664 2.291 0.000) 3.513 1.301 ( -4.141 3.225 0.000) 5.248 1.364 ( 2.231 7.784 0.000) 8.098 1.391 ( 1.357 2.765 0.000) 3.080 1.437 ( -0.650 6.121 0.000) 6.155 1.494 ( -1.797 0.908 0.000) 2.013 1.535 ( 4.164 5.681 0.000) 7.043 1.602 ( -0.669 4.603 0.000) 4.652 1.755 ( 0.380 7.250 0.000) 7.260 1.791 ( -2.386 0.724 0.000) 2.493 1.802 ( 6.456 4.236 0.000) 7.722 1.894 ( -1.734 1.596 0.000) 2.357 2.130 ( 2.620 7.245 0.000) 7.704 2.137 ( 0.331 6.859 0.000) 6.867 2.262 ( 3.879 5.708 0.000) 6.901 2.272 ( -1.371 3.117 0.000) 3.406 2.332 ( -2.606 3.062 0.000) 4.021 2.339 ( -0.144 3.248 0.000) 3.251 2.448 ( -2.612 0.287 0.000) 2.627 2.451 ( -2.432 2.595 0.000) 3.556 2.610 ( 0.658 14.943 0.000) 14.958 2.618 ( 0.460 9.295 0.000) 9.306 2.665 ( 3.105 -0.073 0.000) 3.106 2.721 ( -2.317 0.742 0.000) 2.433 2.772 ( 4.631 3.733 0.000) 5.948 2.794 ( 2.776 -0.566 0.000) 2.833 2.840 ( -1.214 0.130 0.000) 1.220 2.875 ( -1.758 -3.286 0.000) 3.726 2.960 ( -2.072 6.050 0.000) 6.395 2.965 ( -0.632 8.533 0.000) 8.556 3.064 ( 4.349 -0.880 0.000) 4.437 3.117 ( -0.993 1.804 0.000) 2.059 3.343 ( 1.340 1.084 0.000) 1.724 3.373 ( -1.557 -1.347 0.000) 2.058 3.615 ( 0.392 -2.839 0.000) 2.866 3.619 ( -0.007 -3.997 0.000) 3.997 4.111 ( -0.268 -1.252 0.000) 1.280 4.114 ( -0.562 -1.152 0.000) 1.281 4.177 ( 1.198 -2.967 0.000) 3.200 4.194 ( -0.377 -3.308 0.000) 3.330 6.310 ( 0.853 9.990 0.000) 10.026 6.318 ( 0.047 10.520 0.000) 10.520 6.497 ( 1.215 15.076 0.000) 15.125 6.550 ( -4.295 14.963 0.000) 15.567 6.833 ( 0.045 -5.933 0.000) 5.933 6.851 ( -1.220 -7.688 0.000) 7.784 7.242 ( 5.030 -6.141 0.000) 7.938 7.352 ( -4.916 -10.238 0.000) 11.358 7.818 ( 4.295 -17.915 0.000) 18.422 7.899 ( -3.024 -16.657 0.000) 16.929 8.109 ( 0.795 -8.061 0.000) 8.100 8.145 ( -2.601 -9.614 0.000) 9.960 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 0.000 10.214 0.000) 10.214 0.860 ( 0.000 -6.251 0.000) 6.251 0.866 ( 0.000 9.559 0.000) 9.559 0.881 ( 0.000 2.203 0.000) 2.203 1.026 ( 0.000 4.262 0.000) 4.262 1.118 ( 0.000 -1.193 0.000) 1.193 1.236 ( 0.000 8.634 0.000) 8.634 1.255 ( 0.000 3.170 0.000) 3.170 1.365 ( 0.000 2.364 0.000) 2.364 1.379 ( 0.000 -4.579 0.000) 4.579 1.409 ( 0.000 6.368 0.000) 6.368 1.450 ( 0.000 -7.605 0.000) 7.605 1.520 ( 0.000 7.448 0.000) 7.448 1.552 ( 0.000 5.676 0.000) 5.676 1.657 ( 0.000 8.524 0.000) 8.524 1.709 ( 0.000 8.021 0.000) 8.021 1.716 ( 0.000 10.800 0.000) 10.800 1.728 ( 0.000 3.556 0.000) 3.556 2.053 ( 0.000 12.340 0.000) 12.340 2.114 ( 0.000 11.560 0.000) 11.560 2.276 ( 0.000 6.068 0.000) 6.068 2.307 ( 0.000 -1.713 0.000) 1.713 2.313 ( 0.000 -1.963 0.000) 1.963 2.323 ( 0.000 4.650 0.000) 4.650 2.325 ( 0.000 2.969 0.000) 2.969 2.422 ( 0.000 1.685 0.000) 1.685 2.436 ( 0.000 8.515 0.000) 8.515 2.569 ( 0.000 5.174 0.000) 5.174 2.586 ( 0.000 4.849 0.000) 4.849 2.670 ( 0.000 -1.373 0.000) 1.373 2.685 ( 0.000 1.000 0.000) 1.000 2.714 ( 0.000 -1.183 0.000) 1.183 2.746 ( 0.000 3.033 0.000) 3.033 2.865 ( 0.000 4.958 0.000) 4.958 2.867 ( 0.000 -0.967 0.000) 0.967 2.913 ( 0.000 3.570 0.000) 3.570 2.992 ( 0.000 1.530 0.000) 1.530 3.043 ( 0.000 12.463 0.000) 12.463 3.211 ( 0.000 9.236 0.000) 9.236 3.237 ( 0.000 5.136 0.000) 5.136 3.378 ( 0.000 6.467 0.000) 6.467 3.452 ( 0.000 4.163 0.000) 4.163 3.492 ( 0.000 -5.161 0.000) 5.161 3.561 ( 0.000 -1.896 0.000) 1.896 4.100 ( 0.000 -1.021 0.000) 1.021 4.108 ( 0.000 -1.707 0.000) 1.707 4.112 ( 0.000 -2.229 0.000) 2.229 4.135 ( 0.000 -2.410 0.000) 2.410 6.377 ( 0.000 -2.938 0.000) 2.938 6.449 ( 0.000 -3.774 0.000) 3.774 6.500 ( 0.000 -7.372 0.000) 7.372 6.612 ( 0.000 -15.749 0.000) 15.749 6.747 ( 0.000 -1.487 0.000) 1.487 6.751 ( 0.000 -2.534 0.000) 2.534 7.051 ( 0.000 -3.843 0.000) 3.843 7.226 ( 0.000 -11.445 0.000) 11.445 7.565 ( 0.000 -1.887 0.000) 1.887 7.927 ( 0.000 -11.755 0.000) 11.755 7.991 ( 0.000 4.246 0.000) 4.246 8.008 ( 0.000 0.275 0.000) 0.275 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.20 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -6.814 13.373 0.000) 15.009 0.812 ( 0.349 2.685 0.000) 2.707 0.833 ( -2.303 -0.817 0.000) 2.444 0.889 ( 1.063 2.293 0.000) 2.527 1.034 ( 1.564 2.631 0.000) 3.061 1.069 ( -2.413 1.128 0.000) 2.664 1.239 ( -0.462 3.300 0.000) 3.333 1.244 ( 0.046 2.368 0.000) 2.369 1.349 ( -3.637 2.800 0.000) 4.590 1.410 ( 3.182 -0.463 0.000) 3.216 1.414 ( -2.269 -3.259 0.000) 3.971 1.428 ( 2.467 -2.538 0.000) 3.539 1.522 ( -2.723 7.306 0.000) 7.797 1.537 ( 1.052 9.879 0.000) 9.935 1.690 ( 2.355 7.191 0.000) 7.566 1.694 ( -1.419 10.536 0.000) 10.632 1.754 ( 3.176 6.241 0.000) 7.002 1.775 ( 3.194 2.065 0.000) 3.804 2.023 ( -2.429 8.063 0.000) 8.421 2.057 ( -3.906 10.379 0.000) 11.090 2.226 ( -1.238 3.608 0.000) 3.814 2.237 ( -1.267 6.372 0.000) 6.497 2.326 ( -1.659 -1.996 0.000) 2.596 2.382 ( 2.736 5.002 0.000) 5.701 2.383 ( 1.764 4.626 0.000) 4.951 2.446 ( 0.775 7.882 0.000) 7.920 2.455 ( 2.047 0.041 0.000) 2.048 2.506 ( -1.920 2.929 0.000) 3.503 2.637 ( 1.529 2.517 0.000) 2.946 2.694 ( 0.464 5.989 0.000) 6.007 2.702 ( 2.215 -3.350 0.000) 4.016 2.737 ( 2.456 -1.348 0.000) 2.802 2.796 ( 2.969 0.678 0.000) 3.046 2.829 ( -2.121 6.782 0.000) 7.106 2.885 ( 3.129 -0.209 0.000) 3.136 2.930 ( 1.229 4.518 0.000) 4.682 2.996 ( -0.031 2.047 0.000) 2.047 3.047 ( -0.132 11.854 0.000) 11.855 3.189 ( -1.817 8.832 0.000) 9.017 3.223 ( -1.326 5.257 0.000) 5.422 3.394 ( 1.169 5.289 0.000) 5.417 3.434 ( -0.804 3.015 0.000) 3.120 3.519 ( 1.562 -2.932 0.000) 3.322 3.563 ( 0.097 -1.837 0.000) 1.840 4.096 ( -0.334 -0.945 0.000) 1.002 4.105 ( -0.573 -1.589 0.000) 1.689 4.109 ( 0.028 -2.334 0.000) 2.334 4.132 ( -0.281 -3.107 0.000) 3.120 6.386 ( 0.745 -3.053 0.000) 3.142 6.437 ( -0.760 -3.900 0.000) 3.973 6.525 ( 1.807 -7.895 0.000) 8.099 6.604 ( -0.666 -16.010 0.000) 16.024 6.765 ( 1.302 -1.467 0.000) 1.962 6.765 ( 1.571 1.287 0.000) 2.031 7.042 ( -0.688 -5.696 0.000) 5.737 7.191 ( -3.253 -11.226 0.000) 11.688 7.583 ( 1.545 -0.905 0.000) 1.791 7.799 ( -7.075 -6.316 0.000) 9.484 8.000 ( -0.558 -0.871 0.000) 1.034 8.047 ( 1.206 -0.988 0.000) 1.559 ======================= Grid point 17 (12/42) ======================= q-point: ( 0.40 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -2.953 9.643 0.000) 10.085 0.701 ( -5.374 -1.806 0.000) 5.669 0.882 ( 2.941 6.647 0.000) 7.269 0.912 ( 0.345 3.830 0.000) 3.846 1.037 ( -0.958 0.681 0.000) 1.176 1.040 ( -0.969 0.161 0.000) 0.982 1.241 ( 0.619 1.501 0.000) 1.624 1.276 ( -2.701 2.573 0.000) 3.730 1.289 ( 4.593 3.733 0.000) 5.918 1.396 ( -2.953 -1.073 0.000) 3.142 1.416 ( -0.022 3.215 0.000) 3.215 1.451 ( -0.181 -3.524 0.000) 3.529 1.505 ( 1.461 4.011 0.000) 4.268 1.534 ( -1.215 8.781 0.000) 8.865 1.681 ( 0.499 7.960 0.000) 7.976 1.709 ( -1.055 5.773 0.000) 5.869 1.808 ( 1.523 5.281 0.000) 5.496 1.818 ( 0.596 3.919 0.000) 3.964 1.996 ( 0.332 6.030 0.000) 6.039 2.006 ( -0.659 7.970 0.000) 7.998 2.225 ( 0.021 4.635 0.000) 4.635 2.235 ( -0.088 4.262 0.000) 4.263 2.308 ( 2.229 1.027 0.000) 2.454 2.387 ( -2.168 3.285 0.000) 3.936 2.421 ( -1.264 7.915 0.000) 8.015 2.427 ( 0.304 5.623 0.000) 5.631 2.466 ( 0.337 1.494 0.000) 1.532 2.486 ( -0.944 1.354 0.000) 1.651 2.662 ( 1.893 0.187 0.000) 1.902 2.716 ( -2.498 -1.218 0.000) 2.779 2.760 ( 3.914 4.111 0.000) 5.676 2.766 ( 1.676 -2.707 0.000) 3.184 2.814 ( 0.469 1.868 0.000) 1.926 2.847 ( 1.104 3.677 0.000) 3.839 2.945 ( 0.963 15.030 0.000) 15.061 2.978 ( 2.432 4.858 0.000) 5.433 3.001 ( 0.962 -1.835 0.000) 2.072 3.019 ( -2.130 7.145 0.000) 7.456 3.155 ( -0.475 7.281 0.000) 7.296 3.183 ( -2.218 5.690 0.000) 6.107 3.416 ( 0.740 4.189 0.000) 4.254 3.425 ( -0.229 3.763 0.000) 3.770 3.547 ( 1.003 -2.090 0.000) 2.319 3.561 ( -0.343 -1.827 0.000) 1.859 4.090 ( -0.132 -0.886 0.000) 0.895 4.093 ( -0.445 -0.995 0.000) 1.090 4.112 ( 0.364 -3.384 0.000) 3.403 4.123 ( -0.541 -3.720 0.000) 3.759 6.404 ( 0.865 -3.324 0.000) 3.435 6.421 ( -0.736 -3.720 0.000) 3.792 6.562 ( 1.488 -10.901 0.000) 11.002 6.587 ( -0.924 -14.720 0.000) 14.749 6.800 ( 1.480 4.135 0.000) 4.392 6.802 ( 1.344 6.056 0.000) 6.203 7.037 ( 0.819 -11.397 0.000) 11.427 7.099 ( -4.612 -12.884 0.000) 13.684 7.623 ( 2.121 -0.660 0.000) 2.222 7.681 ( -3.765 -3.809 0.000) 5.356 8.000 ( 0.876 -2.347 0.000) 2.505 8.034 ( -1.813 -1.816 0.000) 2.566 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 -12.016 0.000) 12.016 0.923 ( 0.000 2.077 0.000) 2.077 0.930 ( 0.000 1.482 0.000) 1.482 1.000 ( 0.000 4.387 0.000) 4.387 1.045 ( 0.000 -3.544 0.000) 3.544 1.073 ( 0.000 0.513 0.000) 0.513 1.230 ( 0.000 -8.438 0.000) 8.438 1.283 ( 0.000 -1.357 0.000) 1.357 1.348 ( 0.000 -4.689 0.000) 4.689 1.357 ( 0.000 7.517 0.000) 7.517 1.430 ( 0.000 -5.649 0.000) 5.649 1.493 ( 0.000 8.329 0.000) 8.329 1.687 ( 0.000 9.463 0.000) 9.463 1.712 ( 0.000 10.853 0.000) 10.853 1.826 ( 0.000 8.569 0.000) 8.569 1.880 ( 0.000 8.980 0.000) 8.980 1.900 ( 0.000 12.287 0.000) 12.287 1.943 ( 0.000 11.940 0.000) 11.940 2.179 ( 0.000 0.550 0.000) 0.550 2.200 ( 0.000 0.688 0.000) 0.688 2.226 ( 0.000 -1.996 0.000) 1.996 2.350 ( 0.000 5.498 0.000) 5.498 2.389 ( 0.000 2.255 0.000) 2.255 2.452 ( 0.000 6.302 0.000) 6.302 2.461 ( 0.000 2.234 0.000) 2.234 2.462 ( 0.000 8.712 0.000) 8.712 2.579 ( 0.000 6.544 0.000) 6.544 2.585 ( 0.000 -5.774 0.000) 5.774 2.677 ( 0.000 3.889 0.000) 3.889 2.689 ( 0.000 5.292 0.000) 5.292 2.695 ( 0.000 0.610 0.000) 0.610 2.726 ( 0.000 4.042 0.000) 4.042 2.819 ( 0.000 4.985 0.000) 4.985 2.845 ( 0.000 -0.903 0.000) 0.903 2.863 ( 0.000 -2.920 0.000) 2.920 2.967 ( 0.000 3.348 0.000) 3.348 3.148 ( 0.000 7.604 0.000) 7.604 3.262 ( 0.000 8.653 0.000) 8.653 3.271 ( 0.000 -2.162 0.000) 2.162 3.350 ( 0.000 4.270 0.000) 4.270 3.461 ( 0.000 2.536 0.000) 2.536 3.503 ( 0.000 5.766 0.000) 5.766 3.530 ( 0.000 -0.970 0.000) 0.970 3.547 ( 0.000 4.362 0.000) 4.362 4.065 ( 0.000 -2.510 0.000) 2.510 4.078 ( 0.000 -1.279 0.000) 1.279 4.082 ( 0.000 -0.776 0.000) 0.776 4.088 ( 0.000 -2.288 0.000) 2.288 6.136 ( 0.000 -17.931 0.000) 17.931 6.158 ( 0.000 -19.689 0.000) 19.689 6.212 ( 0.000 -19.441 0.000) 19.441 6.233 ( 0.000 -21.357 0.000) 21.357 6.804 ( 0.000 4.667 0.000) 4.667 6.823 ( 0.000 5.177 0.000) 5.177 6.990 ( 0.000 -1.954 0.000) 1.954 7.055 ( 0.000 -5.926 0.000) 5.926 7.616 ( 0.000 6.409 0.000) 6.409 7.811 ( 0.000 -0.494 0.000) 0.494 8.065 ( 0.000 3.765 0.000) 3.765 8.072 ( 0.000 3.343 0.000) 3.343 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.20 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -0.314 -8.225 0.000) 8.231 0.925 ( 0.110 1.645 0.000) 1.649 0.945 ( 1.362 2.483 0.000) 2.832 0.979 ( -2.205 4.844 0.000) 5.322 1.047 ( -0.123 -1.936 0.000) 1.940 1.069 ( -0.507 0.824 0.000) 0.968 1.246 ( 1.017 -9.867 0.000) 9.919 1.286 ( 0.059 0.587 0.000) 0.589 1.331 ( -1.300 -3.005 0.000) 3.274 1.336 ( -2.859 6.509 0.000) 7.109 1.417 ( -3.123 3.485 0.000) 4.679 1.417 ( -0.485 -5.123 0.000) 5.146 1.669 ( -1.217 8.915 0.000) 8.998 1.738 ( 0.487 9.797 0.000) 9.809 1.860 ( 1.343 9.686 0.000) 9.779 1.882 ( -0.888 8.461 0.000) 8.508 1.887 ( 0.145 8.824 0.000) 8.825 1.935 ( 0.376 11.599 0.000) 11.605 2.134 ( -2.620 3.485 0.000) 4.360 2.160 ( -2.781 2.312 0.000) 3.616 2.259 ( 2.902 0.205 0.000) 2.910 2.341 ( -1.437 4.054 0.000) 4.301 2.383 ( -2.507 6.051 0.000) 6.550 2.437 ( 0.416 1.481 0.000) 1.539 2.460 ( 1.615 1.438 0.000) 2.162 2.506 ( 2.759 4.842 0.000) 5.573 2.561 ( -2.032 5.237 0.000) 5.617 2.612 ( -1.830 6.319 0.000) 6.579 2.631 ( 3.135 -2.771 0.000) 4.184 2.696 ( 0.471 -0.926 0.000) 1.039 2.701 ( -1.360 3.977 0.000) 4.203 2.803 ( 0.464 0.698 0.000) 0.838 2.844 ( 4.594 7.623 0.000) 8.900 2.872 ( 3.506 -0.430 0.000) 3.533 2.879 ( 1.417 -3.553 0.000) 3.825 2.957 ( -0.511 4.641 0.000) 4.669 3.162 ( 1.114 7.054 0.000) 7.141 3.258 ( -0.498 7.126 0.000) 7.144 3.274 ( 0.190 -1.049 0.000) 1.066 3.324 ( -2.329 4.948 0.000) 5.468 3.457 ( -0.340 2.794 0.000) 2.815 3.466 ( -1.720 1.410 0.000) 2.224 3.562 ( 1.145 3.836 0.000) 4.003 3.563 ( 1.532 2.568 0.000) 2.990 4.056 ( -0.655 -3.125 0.000) 3.193 4.065 ( -0.908 -1.928 0.000) 2.132 4.084 ( -0.009 -0.230 0.000) 0.230 4.091 ( 0.081 -1.244 0.000) 1.247 6.138 ( 0.175 -18.824 0.000) 18.825 6.155 ( -0.254 -19.985 0.000) 19.986 6.215 ( 0.214 -19.963 0.000) 19.964 6.228 ( -0.427 -20.784 0.000) 20.788 6.825 ( 0.545 4.498 0.000) 4.531 6.830 ( 2.203 3.879 0.000) 4.461 6.982 ( -0.911 -1.265 0.000) 1.559 7.034 ( -2.156 -4.951 0.000) 5.400 7.653 ( 3.004 6.781 0.000) 7.416 7.759 ( -3.370 2.283 0.000) 4.070 8.039 ( -2.083 3.395 0.000) 3.983 8.077 ( -0.279 2.340 0.000) 2.357 ======================= Grid point 22 (15/42) ======================= q-point: ( 0.40 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 4.753 2.322 0.000) 5.290 0.854 ( -7.353 7.808 0.000) 10.725 0.960 ( 1.193 1.157 0.000) 1.662 0.976 ( 0.792 2.057 0.000) 2.204 1.032 ( -0.589 0.019 0.000) 0.589 1.049 ( -1.286 0.785 0.000) 1.507 1.252 ( -0.589 -8.170 0.000) 8.191 1.252 ( -1.552 -0.577 0.000) 1.656 1.306 ( 0.257 -1.471 0.000) 1.493 1.309 ( -0.376 -1.133 0.000) 1.194 1.411 ( 1.056 -0.077 0.000) 1.059 1.424 ( 0.386 -3.994 0.000) 4.012 1.657 ( 0.771 9.581 0.000) 9.612 1.707 ( -2.931 8.800 0.000) 9.276 1.848 ( -0.767 8.869 0.000) 8.902 1.849 ( -1.093 9.255 0.000) 9.320 1.928 ( 1.918 6.374 0.000) 6.656 1.951 ( 0.079 7.822 0.000) 7.822 2.099 ( -0.416 5.326 0.000) 5.342 2.112 ( -1.468 4.864 0.000) 5.081 2.313 ( -0.088 3.946 0.000) 3.947 2.329 ( -1.738 4.710 0.000) 5.020 2.355 ( 5.084 3.035 0.000) 5.921 2.442 ( -1.560 1.471 0.000) 2.145 2.494 ( 0.953 0.997 0.000) 1.379 2.514 ( -1.730 2.348 0.000) 2.916 2.532 ( 0.507 4.989 0.000) 5.015 2.562 ( -2.487 6.509 0.000) 6.968 2.683 ( -0.058 2.018 0.000) 2.019 2.690 ( 0.119 -0.628 0.000) 0.640 2.721 ( 3.270 -0.824 0.000) 3.372 2.781 ( -1.899 0.581 0.000) 1.986 2.910 ( 2.126 3.120 0.000) 3.776 2.918 ( 1.530 -2.666 0.000) 3.074 2.959 ( 0.732 4.221 0.000) 4.284 2.960 ( 1.965 1.144 0.000) 2.274 3.194 ( 2.070 6.345 0.000) 6.674 3.248 ( -0.992 0.882 0.000) 1.327 3.263 ( -1.984 9.986 0.000) 10.181 3.272 ( -0.597 2.429 0.000) 2.501 3.445 ( -0.315 0.274 0.000) 0.417 3.448 ( -0.443 1.730 0.000) 1.786 3.583 ( 0.609 3.411 0.000) 3.464 3.584 ( 0.479 3.228 0.000) 3.264 4.044 ( -0.299 -3.200 0.000) 3.214 4.047 ( -0.563 -2.666 0.000) 2.725 4.084 ( 0.117 0.094 0.000) 0.150 4.089 ( -0.227 -0.208 0.000) 0.308 6.142 ( 0.249 -20.273 0.000) 20.274 6.149 ( -0.325 -20.491 0.000) 20.494 6.219 ( 0.104 -20.457 0.000) 20.457 6.221 ( -0.171 -20.238 0.000) 20.238 6.863 ( 3.131 2.636 0.000) 4.093 6.885 ( 2.580 2.518 0.000) 3.605 6.948 ( -2.081 -0.222 0.000) 2.093 6.960 ( -4.244 -2.189 0.000) 4.775 7.710 ( 1.426 7.348 0.000) 7.485 7.717 ( -0.363 5.838 0.000) 5.849 8.008 ( 0.084 2.302 0.000) 2.304 8.045 ( -2.437 1.918 0.000) 3.101 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 -10.827 0.000) 10.827 0.796 ( 0.000 -10.643 0.000) 10.643 0.960 ( 0.000 1.697 0.000) 1.697 1.038 ( 0.000 -0.540 0.000) 0.540 1.052 ( 0.000 -9.410 0.000) 9.410 1.071 ( 0.000 2.174 0.000) 2.174 1.086 ( 0.000 1.715 0.000) 1.715 1.232 ( 0.000 -12.228 0.000) 12.228 1.237 ( 0.000 -2.883 0.000) 2.883 1.266 ( 0.000 -3.398 0.000) 3.398 1.526 ( 0.000 8.755 0.000) 8.755 1.636 ( 0.000 5.769 0.000) 5.769 1.889 ( 0.000 9.860 0.000) 9.860 1.904 ( 0.000 8.231 0.000) 8.231 1.989 ( 0.000 7.885 0.000) 7.885 2.050 ( 0.000 7.975 0.000) 7.975 2.146 ( 0.000 10.838 0.000) 10.838 2.159 ( 0.000 8.420 0.000) 8.420 2.162 ( 0.000 -1.465 0.000) 1.465 2.191 ( 0.000 -1.460 0.000) 1.460 2.246 ( 0.000 4.019 0.000) 4.019 2.441 ( 0.000 2.824 0.000) 2.824 2.446 ( 0.000 4.870 0.000) 4.870 2.468 ( 0.000 -4.565 0.000) 4.565 2.499 ( 0.000 1.262 0.000) 1.262 2.574 ( 0.000 2.889 0.000) 2.889 2.582 ( 0.000 6.419 0.000) 6.419 2.691 ( 0.000 4.729 0.000) 4.729 2.714 ( 0.000 1.517 0.000) 1.517 2.751 ( 0.000 4.965 0.000) 4.965 2.778 ( 0.000 2.987 0.000) 2.987 2.832 ( 0.000 -0.193 0.000) 0.193 2.833 ( 0.000 5.799 0.000) 5.799 2.846 ( 0.000 1.799 0.000) 1.799 2.927 ( 0.000 4.541 0.000) 4.541 2.969 ( 0.000 -2.300 0.000) 2.300 3.193 ( 0.000 -5.590 0.000) 5.590 3.231 ( 0.000 0.317 0.000) 0.317 3.353 ( 0.000 -3.724 0.000) 3.724 3.358 ( 0.000 0.953 0.000) 0.953 3.533 ( 0.000 3.400 0.000) 3.400 3.540 ( 0.000 1.783 0.000) 1.783 3.586 ( 0.000 2.168 0.000) 2.168 3.594 ( 0.000 0.315 0.000) 0.315 4.022 ( 0.000 -1.463 0.000) 1.463 4.048 ( 0.000 -1.734 0.000) 1.734 4.062 ( 0.000 -0.189 0.000) 0.189 4.076 ( 0.000 0.249 0.000) 0.249 5.792 ( 0.000 -15.063 0.000) 15.063 5.798 ( 0.000 -15.335 0.000) 15.335 5.838 ( 0.000 -16.689 0.000) 16.689 5.842 ( 0.000 -16.996 0.000) 16.996 6.879 ( 0.000 2.788 0.000) 2.788 6.899 ( 0.000 2.622 0.000) 2.622 6.966 ( 0.000 -0.789 0.000) 0.789 6.976 ( 0.000 -2.554 0.000) 2.554 7.780 ( 0.000 9.362 0.000) 9.362 7.869 ( 0.000 5.322 0.000) 5.322 8.108 ( 0.000 0.179 0.000) 0.179 8.112 ( 0.000 0.480 0.000) 0.480 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 9.502 -3.095 0.000) 9.993 0.874 ( 5.882 -7.008 0.000) 9.149 0.949 ( -0.892 0.934 0.000) 1.291 1.017 ( -1.784 -0.385 0.000) 1.826 1.046 ( -0.200 -9.778 0.000) 9.780 1.065 ( -0.419 1.618 0.000) 1.671 1.081 ( -0.313 1.149 0.000) 1.191 1.233 ( 0.585 -11.439 0.000) 11.454 1.248 ( 0.629 -3.301 0.000) 3.361 1.267 ( 0.118 -3.313 0.000) 3.315 1.481 ( -5.851 7.289 0.000) 9.346 1.532 ( -6.567 6.085 0.000) 8.953 1.867 ( -1.400 10.215 0.000) 10.311 1.912 ( -0.445 7.865 0.000) 7.878 2.020 ( 1.780 7.078 0.000) 7.298 2.042 ( -0.548 7.509 0.000) 7.529 2.088 ( -2.758 8.715 0.000) 9.141 2.144 ( -2.089 6.526 0.000) 6.852 2.179 ( 0.372 1.774 0.000) 1.813 2.189 ( 0.602 2.133 0.000) 2.216 2.297 ( 4.275 2.988 0.000) 5.216 2.411 ( -2.304 2.667 0.000) 3.524 2.442 ( -0.170 2.623 0.000) 2.628 2.468 ( 1.929 -0.052 0.000) 1.930 2.500 ( -4.846 4.374 0.000) 6.528 2.560 ( 3.088 0.598 0.000) 3.145 2.642 ( 4.769 3.932 0.000) 6.181 2.662 ( -2.616 4.302 0.000) 5.035 2.718 ( -0.126 4.293 0.000) 4.295 2.733 ( -1.389 4.839 0.000) 5.034 2.783 ( -3.086 4.489 0.000) 5.447 2.810 ( 0.968 0.152 0.000) 0.980 2.830 ( 0.343 -1.231 0.000) 1.278 2.880 ( 2.086 1.298 0.000) 2.457 2.966 ( 3.037 3.677 0.000) 4.769 2.990 ( 1.427 -0.887 0.000) 1.680 3.154 ( -1.487 -5.937 0.000) 6.121 3.272 ( -4.784 -3.708 0.000) 6.052 3.283 ( 2.714 0.306 0.000) 2.732 3.384 ( 0.143 -0.134 0.000) 0.195 3.498 ( -2.363 2.281 0.000) 3.284 3.521 ( -1.038 2.244 0.000) 2.473 3.604 ( 0.815 0.333 0.000) 0.880 3.616 ( 1.404 1.364 0.000) 1.958 4.010 ( -0.485 -1.031 0.000) 1.139 4.046 ( -1.064 0.268 0.000) 1.097 4.069 ( 1.250 -1.016 0.000) 1.610 4.086 ( 0.496 0.372 0.000) 0.620 5.779 ( -1.004 -15.467 0.000) 15.500 5.781 ( -1.212 -15.875 0.000) 15.921 5.846 ( 0.314 -16.678 0.000) 16.681 5.847 ( 0.475 -16.251 0.000) 16.258 6.889 ( 0.950 2.175 0.000) 2.373 6.895 ( -0.081 2.580 0.000) 2.581 6.966 ( -0.231 -0.613 0.000) 0.655 6.971 ( -0.617 -1.971 0.000) 2.065 7.812 ( 2.627 8.621 0.000) 9.012 7.855 ( -0.751 6.477 0.000) 6.520 8.089 ( -1.945 1.033 0.000) 2.203 8.106 ( -0.551 0.131 0.000) 0.566 ======================= Grid point 27 (18/42) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 11.220 5.043 0.000) 12.301 0.925 ( -1.880 0.201 0.000) 1.891 0.952 ( 0.691 -2.854 0.000) 2.937 0.974 ( -2.079 -0.382 0.000) 2.114 1.049 ( 0.190 -2.621 0.000) 2.628 1.069 ( -1.033 1.465 0.000) 1.792 1.100 ( 4.553 -2.554 0.000) 5.221 1.231 ( -5.164 -2.014 0.000) 5.543 1.269 ( 0.715 -4.107 0.000) 4.169 1.290 ( 4.579 -7.592 0.000) 8.866 1.297 ( -5.054 1.887 0.000) 5.395 1.417 ( -5.902 0.214 0.000) 5.906 1.851 ( 0.247 9.830 0.000) 9.833 1.879 ( -2.037 8.565 0.000) 8.804 2.028 ( -0.579 7.150 0.000) 7.173 2.028 ( -0.596 7.843 0.000) 7.866 2.062 ( 0.323 8.309 0.000) 8.315 2.090 ( -2.250 6.639 0.000) 7.010 2.202 ( 1.348 3.273 0.000) 3.540 2.209 ( 0.728 3.229 0.000) 3.310 2.374 ( 0.059 2.582 0.000) 2.583 2.400 ( 3.675 0.969 0.000) 3.801 2.409 ( -3.250 4.728 0.000) 5.737 2.440 ( -0.388 -0.450 0.000) 0.595 2.519 ( 2.759 2.881 0.000) 3.989 2.595 ( -3.709 5.125 0.000) 6.327 2.628 ( 2.941 4.254 0.000) 5.172 2.682 ( -2.698 5.785 0.000) 6.383 2.710 ( -0.158 2.926 0.000) 2.930 2.731 ( -1.590 2.583 0.000) 3.033 2.737 ( 3.780 2.244 0.000) 4.396 2.799 ( -1.792 1.216 0.000) 2.165 2.862 ( 2.391 -2.248 0.000) 3.282 2.903 ( -0.675 -1.286 0.000) 1.453 3.016 ( 0.946 0.417 0.000) 1.034 3.019 ( 1.198 0.843 0.000) 1.465 3.146 ( 0.600 -6.637 0.000) 6.664 3.180 ( -3.033 -5.475 0.000) 6.259 3.331 ( 1.876 0.963 0.000) 2.108 3.367 ( -1.476 0.467 0.000) 1.548 3.470 ( 0.033 1.543 0.000) 1.543 3.492 ( -1.565 0.996 0.000) 1.855 3.623 ( 0.771 0.172 0.000) 0.790 3.632 ( 0.058 0.593 0.000) 0.595 4.009 ( 0.408 0.191 0.000) 0.451 4.024 ( -0.899 0.733 0.000) 1.160 4.089 ( 0.535 0.038 0.000) 0.537 4.093 ( 0.107 0.567 0.000) 0.577 5.760 ( -0.562 -16.154 0.000) 16.163 5.760 ( -0.559 -15.958 0.000) 15.968 5.852 ( 0.148 -16.341 0.000) 16.342 5.852 ( 0.089 -16.141 0.000) 16.141 6.907 ( 1.331 1.776 0.000) 2.219 6.917 ( 1.543 1.040 0.000) 1.861 6.945 ( -1.767 -0.215 0.000) 1.780 6.950 ( -1.255 -0.000 0.000) 1.255 7.857 ( 0.905 7.481 0.000) 7.536 7.863 ( 1.244 7.571 0.000) 7.672 8.054 ( -0.483 1.624 0.000) 1.694 8.077 ( -1.893 0.829 0.000) 2.067 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 0.000 6.372 0.000) 6.372 0.577 ( 0.000 -11.485 0.000) 11.485 0.907 ( 0.000 -3.660 0.000) 3.660 0.960 ( 0.000 -8.872 0.000) 8.872 0.990 ( 0.000 1.352 0.000) 1.352 1.016 ( 0.000 -1.302 0.000) 1.302 1.127 ( 0.000 2.351 0.000) 2.351 1.157 ( 0.000 2.351 0.000) 2.351 1.179 ( 0.000 -2.908 0.000) 2.908 1.208 ( 0.000 -2.702 0.000) 2.702 1.667 ( 0.000 4.935 0.000) 4.935 1.706 ( 0.000 1.005 0.000) 1.005 2.040 ( 0.000 5.870 0.000) 5.870 2.045 ( 0.000 5.763 0.000) 5.763 2.121 ( 0.000 -0.940 0.000) 0.940 2.136 ( 0.000 5.005 0.000) 5.005 2.137 ( 0.000 -3.744 0.000) 3.744 2.180 ( 0.000 4.554 0.000) 4.554 2.231 ( 0.000 -0.276 0.000) 0.276 2.236 ( 0.000 -2.274 0.000) 2.274 2.344 ( 0.000 5.005 0.000) 5.005 2.438 ( 0.000 -3.277 0.000) 3.277 2.460 ( 0.000 3.589 0.000) 3.589 2.505 ( 0.000 -0.685 0.000) 0.685 2.567 ( 0.000 4.572 0.000) 4.572 2.598 ( 0.000 0.179 0.000) 0.179 2.728 ( 0.000 7.900 0.000) 7.900 2.753 ( 0.000 2.029 0.000) 2.029 2.774 ( 0.000 1.381 0.000) 1.381 2.815 ( 0.000 5.046 0.000) 5.046 2.827 ( 0.000 -0.974 0.000) 0.974 2.867 ( 0.000 4.427 0.000) 4.427 2.909 ( 0.000 -0.183 0.000) 0.183 2.918 ( 0.000 4.106 0.000) 4.106 2.959 ( 0.000 2.756 0.000) 2.756 2.970 ( 0.000 -0.251 0.000) 0.251 3.053 ( 0.000 -6.165 0.000) 6.165 3.154 ( 0.000 -7.623 0.000) 7.623 3.263 ( 0.000 -2.518 0.000) 2.518 3.310 ( 0.000 -4.776 0.000) 4.776 3.573 ( 0.000 0.820 0.000) 0.820 3.573 ( 0.000 1.265 0.000) 1.265 3.583 ( 0.000 -0.652 0.000) 0.652 3.592 ( 0.000 -0.751 0.000) 0.751 4.014 ( 0.000 0.296 0.000) 0.296 4.024 ( 0.000 -0.732 0.000) 0.732 4.072 ( 0.000 0.870 0.000) 0.870 4.082 ( 0.000 0.021 0.000) 0.021 5.590 ( 0.000 -4.949 0.000) 4.949 5.593 ( 0.000 -5.125 0.000) 5.125 5.605 ( 0.000 -6.411 0.000) 6.411 5.606 ( 0.000 -6.534 0.000) 6.534 6.918 ( 0.000 1.362 0.000) 1.362 6.935 ( 0.000 1.207 0.000) 1.207 6.941 ( 0.000 -1.251 0.000) 1.251 6.952 ( 0.000 -0.691 0.000) 0.691 7.955 ( 0.000 7.916 0.000) 7.916 7.985 ( 0.000 5.743 0.000) 5.743 8.076 ( 0.000 -4.136 0.000) 4.136 8.077 ( 0.000 -3.319 0.000) 3.319 ======================= Grid point 31 (20/42) ======================= q-point: ( 0.20 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 15.798 6.806 0.000) 17.202 0.735 ( 12.414 -7.103 0.000) 14.303 0.901 ( -0.379 -3.610 0.000) 3.630 0.958 ( 0.535 -9.171 0.000) 9.187 0.968 ( -1.918 1.048 0.000) 2.185 0.993 ( -2.001 -1.485 0.000) 2.492 1.119 ( -0.491 2.595 0.000) 2.641 1.153 ( -0.405 2.151 0.000) 2.189 1.179 ( -0.047 -3.416 0.000) 3.416 1.206 ( -0.195 -2.969 0.000) 2.975 1.594 ( -7.406 3.665 0.000) 8.263 1.613 ( -7.478 1.748 0.000) 7.680 2.042 ( -0.386 7.127 0.000) 7.137 2.046 ( 0.010 5.769 0.000) 5.769 2.121 ( 0.088 0.916 0.000) 0.920 2.136 ( -0.061 -3.240 0.000) 3.240 2.162 ( 2.049 1.975 0.000) 2.845 2.166 ( -0.879 5.004 0.000) 5.080 2.210 ( -2.083 -0.725 0.000) 2.205 2.232 ( -0.012 -1.180 0.000) 1.180 2.354 ( 1.603 3.488 0.000) 3.839 2.416 ( -0.584 -2.067 0.000) 2.148 2.516 ( 3.911 3.667 0.000) 5.361 2.539 ( -2.105 5.337 0.000) 5.737 2.559 ( 4.259 -0.843 0.000) 4.342 2.581 ( -2.404 2.083 0.000) 3.181 2.733 ( -1.495 4.462 0.000) 4.706 2.754 ( 1.835 7.429 0.000) 7.652 2.786 ( 0.567 1.786 0.000) 1.874 2.808 ( -0.502 0.890 0.000) 1.022 2.829 ( -0.394 1.206 0.000) 1.268 2.838 ( -1.297 2.634 0.000) 2.936 2.865 ( -2.130 1.692 0.000) 2.720 2.910 ( -2.001 1.327 0.000) 2.401 2.950 ( -1.254 -5.465 0.000) 5.607 2.955 ( -1.334 -4.269 0.000) 4.473 3.048 ( 1.176 1.355 0.000) 1.795 3.199 ( 2.698 -8.460 0.000) 8.880 3.220 ( -2.919 1.048 0.000) 3.101 3.312 ( -0.694 -6.147 0.000) 6.186 3.547 ( -1.592 2.689 0.000) 3.125 3.552 ( -1.427 1.589 0.000) 2.136 3.587 ( 0.022 -1.692 0.000) 1.693 3.600 ( 0.116 -2.386 0.000) 2.389 4.020 ( 0.877 1.521 0.000) 1.756 4.048 ( 1.694 -1.201 0.000) 2.077 4.069 ( -0.138 1.593 0.000) 1.599 4.090 ( 0.479 -0.308 0.000) 0.569 5.579 ( -0.847 -4.253 0.000) 4.337 5.580 ( -0.765 -4.355 0.000) 4.422 5.608 ( 0.111 -7.075 0.000) 7.075 5.611 ( 0.201 -7.176 0.000) 7.179 6.921 ( 0.342 1.227 0.000) 1.273 6.932 ( -0.121 1.374 0.000) 1.380 6.943 ( 0.065 -1.131 0.000) 1.133 6.953 ( -0.083 -0.803 0.000) 0.808 7.968 ( 1.080 6.841 0.000) 6.926 7.983 ( -0.021 5.977 0.000) 5.977 8.068 ( -0.659 -3.155 0.000) 3.223 8.075 ( -0.215 -3.225 0.000) 3.232 ======================= Grid point 32 (21/42) ======================= q-point: ( 0.40 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 4.662 2.682 0.000) 5.379 0.901 ( 1.300 -1.805 0.000) 2.224 0.921 ( -2.079 0.151 0.000) 2.084 0.943 ( -2.339 -1.898 0.000) 3.012 0.982 ( 12.769 1.276 0.000) 12.832 1.099 ( 13.307 -7.283 0.000) 15.170 1.112 ( -0.448 2.827 0.000) 2.862 1.146 ( 0.254 1.890 0.000) 1.907 1.174 ( -0.603 -3.329 0.000) 3.383 1.210 ( 1.453 -3.578 0.000) 3.862 1.360 ( -13.191 3.331 0.000) 13.605 1.408 ( -12.023 -1.405 0.000) 12.105 2.030 ( -0.408 8.023 0.000) 8.033 2.034 ( -0.735 6.969 0.000) 7.007 2.127 ( 0.392 1.869 0.000) 1.909 2.134 ( -0.234 -1.017 0.000) 1.043 2.156 ( 0.066 3.376 0.000) 3.377 2.170 ( -1.312 0.249 0.000) 1.336 2.204 ( 1.530 -0.587 0.000) 1.639 2.226 ( -0.616 -1.494 0.000) 1.616 2.409 ( 3.115 1.999 0.000) 3.701 2.432 ( 2.384 1.162 0.000) 2.652 2.480 ( -3.387 4.512 0.000) 5.642 2.505 ( -3.927 3.064 0.000) 4.981 2.610 ( 4.637 5.318 0.000) 7.056 2.669 ( 5.656 -0.138 0.000) 5.658 2.696 ( -2.588 5.477 0.000) 6.057 2.762 ( -2.690 1.830 0.000) 3.254 2.763 ( -0.481 2.602 0.000) 2.647 2.775 ( -2.124 0.787 0.000) 2.265 2.812 ( -0.603 0.578 0.000) 0.835 2.848 ( 1.526 2.883 0.000) 3.262 2.849 ( -3.201 -0.002 0.000) 3.201 2.853 ( 0.340 -1.203 0.000) 1.250 2.937 ( 0.078 -5.413 0.000) 5.413 2.938 ( 0.026 -6.835 0.000) 6.835 3.093 ( 2.652 3.556 0.000) 4.436 3.155 ( -3.071 3.338 0.000) 4.536 3.245 ( 1.671 -8.838 0.000) 8.995 3.281 ( -1.808 -7.683 0.000) 7.892 3.521 ( -0.662 3.557 0.000) 3.618 3.524 ( -0.917 2.868 0.000) 3.011 3.588 ( 0.180 -3.125 0.000) 3.130 3.595 ( -0.430 -3.561 0.000) 3.587 4.045 ( 1.206 2.516 0.000) 2.790 4.064 ( -0.506 2.422 0.000) 2.474 4.082 ( 1.188 -1.021 0.000) 1.567 4.095 ( -0.100 -0.619 0.000) 0.627 5.565 ( -0.383 -3.490 0.000) 3.511 5.566 ( -0.425 -3.598 0.000) 3.623 5.610 ( 0.075 -7.711 0.000) 7.711 5.612 ( -0.070 -7.793 0.000) 7.793 6.932 ( 0.660 0.565 0.000) 0.869 6.933 ( 0.264 0.935 0.000) 0.972 6.941 ( -0.291 -0.286 0.000) 0.408 6.946 ( -0.528 -0.388 0.000) 0.655 7.988 ( 0.452 5.480 0.000) 5.498 7.990 ( 0.585 5.068 0.000) 5.101 8.056 ( -0.193 -1.573 0.000) 1.585 8.065 ( -0.712 -2.245 0.000) 2.355 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.000 0.000 14.123) 14.123 0.340 ( 0.000 0.000 14.561) 14.561 0.522 ( 0.000 0.000 16.705) 16.705 0.610 ( 0.000 0.000 -11.465) 11.465 0.665 ( 0.000 0.000 -5.432) 5.432 0.957 ( 0.000 0.000 4.542) 4.542 0.959 ( 0.000 0.000 -12.264) 12.264 1.031 ( 0.000 0.000 -2.316) 2.316 1.105 ( 0.000 0.000 9.128) 9.128 1.154 ( 0.000 0.000 0.708) 0.708 1.169 ( 0.000 0.000 -0.535) 0.535 1.326 ( 0.000 0.000 -6.204) 6.204 1.356 ( 0.000 0.000 -1.842) 1.842 1.359 ( 0.000 0.000 -6.846) 6.846 1.498 ( 0.000 0.000 0.365) 0.365 1.506 ( 0.000 0.000 -0.269) 0.269 1.588 ( 0.000 0.000 2.297) 2.297 1.621 ( 0.000 0.000 -0.197) 0.197 1.850 ( 0.000 0.000 1.564) 1.564 1.886 ( 0.000 0.000 -1.359) 1.359 2.141 ( 0.000 0.000 1.059) 1.059 2.141 ( 0.000 0.000 4.796) 4.796 2.173 ( 0.000 0.000 -1.719) 1.719 2.198 ( 0.000 0.000 9.028) 9.028 2.209 ( 0.000 0.000 -1.912) 1.912 2.263 ( 0.000 0.000 1.481) 1.481 2.289 ( 0.000 0.000 -0.857) 0.857 2.401 ( 0.000 0.000 -6.681) 6.681 2.555 ( 0.000 0.000 0.134) 0.134 2.576 ( 0.000 0.000 1.669) 1.669 2.605 ( 0.000 0.000 0.409) 0.409 2.615 ( 0.000 0.000 -0.415) 0.415 2.629 ( 0.000 0.000 -2.059) 2.059 2.641 ( 0.000 0.000 -5.306) 5.306 2.718 ( 0.000 0.000 0.068) 0.068 2.720 ( 0.000 0.000 -0.059) 0.059 2.821 ( 0.000 0.000 3.008) 3.008 2.844 ( 0.000 0.000 0.980) 0.980 3.134 ( 0.000 0.000 0.091) 0.091 3.139 ( 0.000 0.000 -0.270) 0.270 3.343 ( 0.000 0.000 5.674) 5.674 3.477 ( 0.000 0.000 -5.610) 5.610 3.697 ( 0.000 0.000 3.877) 3.877 3.777 ( 0.000 0.000 -2.817) 2.817 4.153 ( 0.000 0.000 0.281) 0.281 4.167 ( 0.000 0.000 -0.997) 0.997 4.217 ( 0.000 0.000 0.529) 0.529 4.223 ( 0.000 0.000 -0.125) 0.125 5.958 ( 0.000 0.000 0.137) 0.137 5.962 ( 0.000 0.000 -0.157) 0.157 6.024 ( 0.000 0.000 0.188) 0.188 6.028 ( 0.000 0.000 -0.169) 0.169 6.952 ( 0.000 0.000 1.128) 1.128 6.996 ( 0.000 0.000 -2.543) 2.543 7.098 ( 0.000 0.000 1.578) 1.578 7.126 ( 0.000 0.000 -0.703) 0.703 8.199 ( 0.000 0.000 6.023) 6.023 8.337 ( 0.000 0.000 -5.377) 5.377 8.746 ( 0.000 0.000 1.264) 1.264 8.777 ( 0.000 0.000 -1.300) 1.300 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 6.698 0.000 9.322) 11.479 0.506 ( 13.153 0.000 8.018) 15.404 0.604 ( 1.702 0.000 -9.936) 10.081 0.699 ( 7.215 0.000 -8.627) 11.247 0.762 ( 11.560 0.000 13.438) 17.726 0.970 ( 0.804 0.000 3.399) 3.492 1.022 ( -1.168 0.000 -1.479) 1.885 1.054 ( -6.127 0.000 5.360) 8.140 1.072 ( 6.015 0.000 -9.766) 11.470 1.159 ( 0.571 0.000 0.118) 0.583 1.162 ( -0.414 0.000 -0.119) 0.430 1.241 ( -7.534 0.000 -9.498) 12.123 1.325 ( 0.511 0.000 2.848) 2.894 1.391 ( -4.951 0.000 -0.978) 5.047 1.493 ( 4.129 0.000 2.268) 4.711 1.540 ( 4.412 0.000 -0.949) 4.513 1.630 ( 4.201 0.000 4.370) 6.062 1.724 ( 8.224 0.000 -4.103) 9.191 1.806 ( -3.976 0.000 0.759) 4.048 1.823 ( -5.267 0.000 -0.566) 5.297 1.947 ( -5.632 0.000 3.019) 6.390 1.973 ( -6.120 0.000 -0.135) 6.121 2.147 ( 0.757 0.000 0.768) 1.078 2.173 ( 0.322 0.000 -1.509) 1.543 2.251 ( -0.905 0.000 1.591) 1.831 2.279 ( -0.976 0.000 -0.911) 1.335 2.414 ( -1.065 0.000 2.737) 2.936 2.488 ( -5.260 0.000 1.054) 5.364 2.516 ( -5.973 0.000 -1.619) 6.189 2.525 ( 0.412 0.000 -3.179) 3.206 2.576 ( 5.403 0.000 5.343) 7.599 2.632 ( 1.354 0.000 0.039) 1.355 2.633 ( 1.849 0.000 -0.040) 1.850 2.713 ( 2.802 0.000 -4.134) 4.994 2.723 ( 0.358 0.000 0.129) 0.381 2.726 ( 0.670 0.000 -0.136) 0.684 2.836 ( 2.001 0.000 3.797) 4.292 2.982 ( 3.207 0.000 -9.245) 9.786 3.120 ( 0.162 0.000 1.032) 1.044 3.146 ( -0.296 0.000 -1.501) 1.530 3.375 ( 2.695 0.000 4.009) 4.831 3.484 ( 0.381 0.000 -4.976) 4.991 3.695 ( 0.552 0.000 3.779) 3.819 3.772 ( -0.708 0.000 -2.110) 2.226 4.164 ( -0.390 0.000 -0.046) 0.393 4.165 ( -0.355 0.000 -0.166) 0.392 4.214 ( 0.824 0.000 1.217) 1.470 4.239 ( 1.439 0.000 -0.970) 1.735 5.965 ( 0.631 0.000 0.100) 0.639 5.968 ( 0.548 0.000 -0.116) 0.560 6.018 ( -0.502 0.000 0.163) 0.528 6.022 ( -0.557 0.000 -0.147) 0.576 6.945 ( -0.344 0.000 0.426) 0.547 6.981 ( 0.695 0.000 -2.728) 2.816 7.215 ( 6.925 0.000 3.791) 7.895 7.377 ( 11.294 0.000 -12.991) 17.214 8.176 ( -0.483 0.000 6.057) 6.076 8.313 ( -1.521 0.000 -5.282) 5.497 8.582 ( -8.104 0.000 10.201) 13.029 8.698 ( -6.526 0.000 -2.115) 6.861 ======================= Grid point 67 (24/42) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 11.922 0.000 1.137) 11.976 0.681 ( 5.764 0.000 -6.142) 8.423 0.781 ( 11.271 0.000 3.056) 11.678 0.847 ( -7.321 0.000 2.283) 7.669 0.859 ( 6.560 0.000 -3.551) 7.459 0.946 ( -10.043 0.000 -4.433) 10.978 0.959 ( -3.288 0.000 0.437) 3.317 0.961 ( -4.282 0.000 0.184) 4.286 1.045 ( 6.152 0.000 4.907) 7.869 1.167 ( -4.565 0.000 -3.112) 5.525 1.168 ( 1.026 0.000 0.358) 1.087 1.176 ( 0.614 0.000 -0.312) 0.689 1.360 ( 4.631 0.000 1.004) 4.739 1.408 ( 6.336 0.000 -4.295) 7.654 1.539 ( -2.463 0.000 4.818) 5.411 1.581 ( -1.704 0.000 1.065) 2.009 1.709 ( -3.659 0.000 -0.003) 3.659 1.711 ( -3.681 0.000 -0.108) 3.682 1.735 ( 6.063 0.000 9.631) 11.381 1.839 ( -2.714 0.000 4.312) 5.095 1.938 ( 5.888 0.000 -7.446) 9.493 1.967 ( 4.389 0.000 -5.516) 7.049 2.173 ( 1.421 0.000 0.682) 1.577 2.188 ( 0.509 0.000 -0.587) 0.777 2.232 ( -0.370 0.000 0.746) 0.833 2.251 ( -1.504 0.000 -0.733) 1.673 2.267 ( -6.303 0.000 0.403) 6.316 2.285 ( -8.819 0.000 -1.057) 8.882 2.481 ( -1.088 0.000 -0.054) 1.090 2.493 ( -2.136 0.000 -0.837) 2.294 2.656 ( 0.800 0.000 0.207) 0.826 2.661 ( 0.469 0.000 -0.202) 0.511 2.718 ( 3.283 0.000 1.004) 3.433 2.735 ( 0.615 0.000 0.165) 0.637 2.739 ( 0.322 0.000 -0.172) 0.365 2.742 ( 0.231 0.000 -1.135) 1.158 2.879 ( 4.533 0.000 5.767) 7.335 2.989 ( -2.964 0.000 -2.251) 3.722 3.100 ( 0.188 0.000 -1.495) 1.507 3.134 ( -1.620 0.000 -3.446) 3.807 3.437 ( 2.665 0.000 0.548) 2.720 3.478 ( -1.077 0.000 -2.775) 2.977 3.722 ( 1.655 0.000 3.101) 3.515 3.753 ( -1.089 0.000 1.036) 1.502 4.148 ( -0.501 0.000 0.138) 0.520 4.149 ( -0.662 0.000 0.053) 0.664 4.249 ( 1.510 0.000 0.572) 1.615 4.262 ( 0.367 0.000 -0.473) 0.599 5.983 ( 0.931 0.000 0.014) 0.931 5.984 ( 0.822 0.000 -0.019) 0.822 6.004 ( -0.785 0.000 0.086) 0.789 6.006 ( -0.894 0.000 -0.081) 0.898 6.966 ( 1.700 0.000 1.399) 2.201 6.991 ( -0.266 0.000 -0.348) 0.438 7.334 ( 4.809 0.000 1.311) 4.984 7.435 ( -3.599 0.000 -7.385) 8.215 8.233 ( 4.641 0.000 0.881) 4.724 8.295 ( -0.823 0.000 -3.648) 3.740 8.486 ( -0.934 0.000 6.253) 6.322 8.551 ( -6.189 0.000 -0.036) 6.189 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 0.000 7.269 9.663) 12.092 0.434 ( 0.000 9.341 9.110) 13.048 0.673 ( 0.000 4.640 -10.094) 11.110 0.675 ( 0.000 6.799 -6.196) 9.199 0.766 ( 0.000 14.589 11.744) 18.729 1.024 ( 0.000 4.834 3.399) 5.909 1.029 ( 0.000 6.403 -7.036) 9.514 1.080 ( 0.000 2.558 1.550) 2.991 1.134 ( 0.000 4.360 4.322) 6.139 1.253 ( 0.000 6.465 -1.481) 6.632 1.273 ( 0.000 6.454 -0.993) 6.530 1.352 ( 0.000 0.143 -6.972) 6.973 1.372 ( 0.000 6.147 -3.257) 6.956 1.400 ( 0.000 7.048 -2.492) 7.476 1.507 ( 0.000 0.339 1.488) 1.527 1.512 ( 0.000 1.575 0.206) 1.589 1.573 ( 0.000 -2.271 1.763) 2.874 1.574 ( 0.000 0.298 0.505) 0.586 1.858 ( 0.000 -5.889 1.164) 6.003 1.862 ( 0.000 -3.754 -0.378) 3.773 2.057 ( 0.000 3.256 2.830) 4.314 2.070 ( 0.000 2.644 2.402) 3.572 2.179 ( 0.000 1.382 2.588) 2.934 2.223 ( 0.000 -0.006 -0.843) 0.844 2.308 ( 0.000 5.541 3.098) 6.348 2.353 ( 0.000 7.404 2.932) 7.963 2.355 ( 0.000 6.659 -1.271) 6.779 2.445 ( 0.000 0.542 -3.296) 3.340 2.499 ( 0.000 -3.811 1.264) 4.015 2.525 ( 0.000 -1.732 1.173) 2.092 2.586 ( 0.000 2.541 -4.160) 4.875 2.610 ( 0.000 0.174 -3.111) 3.116 2.710 ( 0.000 -1.415 1.876) 2.349 2.738 ( 0.000 2.212 -0.301) 2.233 2.758 ( 0.000 6.315 -1.146) 6.418 2.766 ( 0.000 8.121 -0.946) 8.176 2.794 ( 0.000 2.192 3.489) 4.120 2.840 ( 0.000 0.863 -0.068) 0.866 3.113 ( 0.000 -1.480 0.269) 1.504 3.120 ( 0.000 -1.637 -0.047) 1.638 3.324 ( 0.000 -1.393 5.150) 5.335 3.443 ( 0.000 -2.995 -4.821) 5.675 3.656 ( 0.000 -2.795 2.520) 3.763 3.716 ( 0.000 -5.078 -2.368) 5.603 4.143 ( 0.000 -0.828 0.574) 1.007 4.158 ( 0.000 -0.930 -0.851) 1.261 4.197 ( 0.000 -1.573 0.564) 1.671 4.207 ( 0.000 -1.298 -0.373) 1.351 6.106 ( 0.000 7.467 0.087) 7.468 6.108 ( 0.000 8.091 -0.084) 8.092 6.208 ( 0.000 19.890 5.037) 20.518 6.464 ( 0.000 27.328 -21.900) 35.020 6.926 ( 0.000 -2.635 1.044) 2.835 6.965 ( 0.000 -3.144 -2.191) 3.833 7.099 ( 0.000 0.230 1.383) 1.402 7.136 ( 0.000 1.683 -2.606) 3.102 8.112 ( 0.000 -8.530 5.910) 10.378 8.246 ( 0.000 -8.725 -5.244) 10.180 8.462 ( 0.000 -22.616 12.428) 25.806 8.576 ( 0.000 -15.594 -1.290) 15.648 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.20 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 2.804 6.091 11.412) 13.236 0.536 ( 9.583 4.574 8.016) 13.304 0.656 ( -0.327 3.847 -10.370) 11.066 0.750 ( 6.010 3.997 -8.645) 11.263 0.909 ( 7.527 10.595 7.257) 14.886 1.022 ( -3.284 0.990 1.499) 3.743 1.033 ( 0.018 4.763 2.923) 5.588 1.101 ( -2.807 4.986 2.598) 6.284 1.122 ( 2.920 4.059 -5.644) 7.540 1.213 ( -3.647 3.858 -3.353) 6.280 1.261 ( 0.448 6.851 -1.360) 6.999 1.295 ( -0.716 4.259 -5.281) 6.822 1.369 ( -0.880 6.758 2.598) 7.294 1.406 ( -3.834 3.444 0.504) 5.178 1.506 ( 4.577 1.737 2.973) 5.728 1.543 ( 1.125 1.514 0.660) 1.998 1.615 ( 3.262 -0.689 3.063) 4.527 1.698 ( 7.302 -1.962 -3.094) 8.170 1.819 ( -1.180 -2.816 0.175) 3.059 1.839 ( -0.458 -2.087 -2.372) 3.193 1.979 ( -3.771 7.080 1.520) 8.165 1.990 ( -5.022 6.758 0.696) 8.448 2.172 ( -0.053 1.032 1.243) 1.616 2.210 ( -0.174 2.232 -2.177) 3.122 2.300 ( -1.405 4.631 1.743) 5.144 2.332 ( -2.146 4.206 -0.980) 4.823 2.427 ( -2.387 2.866 3.117) 4.861 2.477 ( 2.236 -0.366 1.141) 2.537 2.495 ( -0.814 -0.648 -0.853) 1.346 2.519 ( -2.023 0.874 -3.454) 4.097 2.576 ( 2.983 1.606 3.101) 4.593 2.664 ( 2.815 -0.502 -3.117) 4.230 2.722 ( 0.042 3.754 1.618) 4.088 2.746 ( -0.578 3.457 -0.890) 3.616 2.771 ( 2.478 5.013 0.591) 5.624 2.788 ( 1.177 5.260 0.332) 5.400 2.828 ( 1.935 2.477 1.678) 3.563 2.919 ( 6.671 -4.127 -5.229) 9.427 3.094 ( -1.151 -1.383 0.716) 1.937 3.103 ( -1.741 -2.654 0.131) 3.177 3.346 ( 1.759 -2.164 3.577) 4.536 3.441 ( -0.268 -3.712 -4.322) 5.704 3.664 ( 0.834 -2.616 2.405) 3.650 3.715 ( -0.069 -4.662 -1.394) 4.866 4.147 ( -0.268 -1.321 0.060) 1.349 4.151 ( -0.510 -1.124 -0.280) 1.266 4.200 ( 0.934 -1.328 1.159) 1.995 4.224 ( 1.157 -1.482 -0.907) 2.087 6.105 ( -0.072 8.117 0.095) 8.118 6.107 ( -0.093 8.546 -0.051) 8.547 6.188 ( -1.393 18.474 2.894) 18.752 6.295 ( -8.297 23.047 -6.492) 25.340 6.924 ( -0.663 -2.287 0.199) 2.390 6.952 ( 0.668 -3.049 -2.351) 3.908 7.200 ( 6.281 -1.418 3.129) 7.159 7.340 ( 9.370 -3.410 -11.046) 14.881 8.096 ( -0.141 -7.837 6.077) 9.918 8.230 ( -0.954 -8.036 -5.004) 9.515 8.391 ( -4.301 -16.924 11.055) 20.667 8.517 ( -5.180 -15.728 -2.093) 16.691 ======================= Grid point 72 (27/42) ======================= q-point: ( 0.40 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 12.167 0.720 2.737) 12.492 0.695 ( 4.273 1.753 -5.032) 6.830 0.752 ( 6.914 -1.552 5.617) 9.042 0.840 ( -6.543 -1.644 -0.583) 6.772 0.898 ( 2.811 2.413 -2.554) 4.500 0.938 ( -1.809 3.535 -3.425) 5.244 1.009 ( -6.189 3.927 -0.477) 7.345 1.034 ( -5.082 4.923 -1.998) 7.352 1.124 ( 4.077 6.429 3.284) 8.291 1.189 ( -1.542 3.883 -2.310) 4.774 1.270 ( 0.734 7.819 0.338) 7.861 1.296 ( -1.555 8.250 -0.954) 8.449 1.383 ( 3.335 4.277 2.620) 6.023 1.441 ( 4.736 4.057 -2.770) 6.824 1.485 ( -3.145 -2.869 4.234) 6.004 1.545 ( -2.398 -1.069 -1.169) 2.874 1.701 ( 4.503 -1.062 6.151) 7.697 1.770 ( -2.557 0.619 0.072) 2.632 1.810 ( 1.852 3.225 1.873) 4.164 1.881 ( -2.095 0.180 -1.333) 2.490 1.947 ( 4.998 8.201 -2.136) 9.839 1.976 ( 2.722 4.840 -2.439) 6.065 2.195 ( 2.109 0.948 0.136) 2.317 2.222 ( 0.494 1.515 -2.030) 2.581 2.257 ( -1.883 3.108 1.524) 3.941 2.280 ( -2.159 3.494 -0.329) 4.120 2.353 ( -3.485 8.299 0.369) 9.008 2.362 ( -6.006 6.920 -0.231) 9.166 2.466 ( -1.226 -0.310 -0.250) 1.289 2.480 ( -2.152 0.383 -1.166) 2.477 2.687 ( 2.811 -1.209 0.458) 3.094 2.705 ( 0.797 -0.676 -0.988) 1.438 2.743 ( 2.087 5.735 0.612) 6.134 2.760 ( 0.809 5.790 -0.791) 5.900 2.796 ( 0.546 3.684 0.747) 3.798 2.807 ( -0.132 4.448 -0.092) 4.451 2.881 ( 4.151 1.654 5.311) 6.941 2.980 ( -2.792 -0.644 -0.974) 3.026 3.056 ( 0.506 -2.991 -2.117) 3.699 3.086 ( -1.038 -3.076 -2.513) 4.106 3.390 ( 2.109 -3.917 0.645) 4.495 3.426 ( -1.216 -4.507 -2.360) 5.230 3.689 ( 1.324 -2.985 2.085) 3.874 3.710 ( -0.519 -3.754 0.665) 3.848 4.136 ( -0.376 -1.012 0.133) 1.088 4.138 ( -0.511 -1.007 0.057) 1.131 4.230 ( 1.284 -1.907 0.472) 2.347 4.241 ( 0.244 -2.002 -0.488) 2.075 6.104 ( -0.031 9.474 0.081) 9.474 6.105 ( -0.106 9.572 0.009) 9.573 6.168 ( -0.207 16.210 0.619) 16.223 6.188 ( -2.378 17.217 -1.013) 17.410 6.937 ( 1.381 -3.045 1.253) 3.571 6.959 ( -0.349 -3.346 -0.307) 3.378 7.311 ( 4.404 -2.361 0.949) 5.086 7.396 ( -2.655 -3.889 -6.407) 7.951 8.152 ( 4.624 -8.098 2.027) 9.543 8.220 ( -0.791 -7.116 -3.256) 7.865 8.328 ( -0.766 -15.052 5.426) 16.019 8.391 ( -5.699 -14.644 -0.570) 15.724 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 0.000 10.356 3.344) 10.883 0.650 ( 0.000 10.608 0.899) 10.646 0.774 ( 0.000 6.233 -4.845) 7.894 0.797 ( 0.000 5.953 -3.337) 6.825 1.055 ( 0.000 10.519 4.668) 11.509 1.081 ( 0.000 0.698 4.601) 4.653 1.136 ( 0.000 4.858 3.813) 6.175 1.158 ( 0.000 5.320 -2.348) 5.815 1.247 ( 0.000 5.171 -0.256) 5.177 1.328 ( 0.000 2.326 0.018) 2.326 1.329 ( 0.000 2.161 -3.787) 4.360 1.405 ( 0.000 5.029 -7.031) 8.645 1.500 ( 0.000 1.877 2.784) 3.358 1.508 ( 0.000 0.713 2.458) 2.559 1.532 ( 0.000 7.014 1.912) 7.270 1.574 ( 0.000 5.303 -0.925) 5.383 1.698 ( 0.000 -0.973 3.056) 3.207 1.726 ( 0.000 4.336 -0.278) 4.345 1.755 ( 0.000 9.668 -2.576) 10.005 1.762 ( 0.000 8.924 -2.623) 9.302 2.187 ( 0.000 6.653 1.227) 6.765 2.212 ( 0.000 5.237 -0.932) 5.319 2.236 ( 0.000 7.007 0.313) 7.014 2.236 ( 0.000 2.189 0.376) 2.221 2.374 ( 0.000 -1.185 1.573) 1.969 2.404 ( 0.000 -3.860 -1.422) 4.113 2.440 ( 0.000 2.061 2.548) 3.277 2.490 ( 0.000 4.267 -1.323) 4.468 2.513 ( 0.000 5.689 2.577) 6.245 2.564 ( 0.000 6.500 -0.390) 6.512 2.659 ( 0.000 3.460 -2.408) 4.216 2.660 ( 0.000 4.967 -1.135) 5.095 2.707 ( 0.000 2.201 3.268) 3.940 2.783 ( 0.000 2.373 -3.589) 4.302 2.836 ( 0.000 2.898 1.577) 3.300 2.850 ( 0.000 3.846 0.701) 3.910 2.883 ( 0.000 1.845 0.988) 2.093 2.934 ( 0.000 4.983 -3.487) 6.082 3.104 ( 0.000 1.953 1.513) 2.470 3.123 ( 0.000 3.676 -0.495) 3.709 3.321 ( 0.000 1.788 3.400) 3.842 3.394 ( 0.000 -0.894 -2.717) 2.860 3.601 ( 0.000 -2.721 0.264) 2.734 3.610 ( 0.000 -5.387 -0.449) 5.405 4.123 ( 0.000 -1.164 0.312) 1.206 4.133 ( 0.000 -1.554 -0.544) 1.647 4.164 ( 0.000 -1.818 0.615) 1.919 4.175 ( 0.000 -1.896 -0.395) 1.937 6.287 ( 0.000 9.703 0.771) 9.734 6.306 ( 0.000 10.770 -0.791) 10.799 6.527 ( 0.000 9.211 5.927) 10.953 6.720 ( 0.000 0.459 -10.051) 10.061 6.847 ( 0.000 -5.402 0.754) 5.455 6.873 ( 0.000 -6.243 -1.432) 6.405 7.107 ( 0.000 0.104 1.517) 1.520 7.191 ( 0.000 1.925 -7.971) 8.200 7.885 ( 0.000 -13.669 7.739) 15.708 8.035 ( 0.000 -11.395 -5.703) 12.742 8.104 ( 0.000 -11.439 9.286) 14.733 8.229 ( 0.000 -16.880 -2.300) 17.036 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.20 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -2.173 10.256 5.914) 12.037 0.684 ( 4.469 8.927 3.145) 10.467 0.735 ( -1.331 4.509 -4.806) 6.723 0.846 ( 2.870 5.594 -6.109) 8.766 1.027 ( -4.599 2.465 2.254) 5.684 1.051 ( -2.163 1.393 1.970) 3.240 1.169 ( 2.648 6.544 1.628) 7.245 1.179 ( -0.218 3.169 -1.500) 3.513 1.220 ( -2.891 4.656 0.182) 5.484 1.302 ( -0.181 3.006 -4.896) 5.748 1.339 ( 1.722 5.381 1.071) 5.750 1.403 ( 0.434 6.029 -3.683) 7.078 1.472 ( -0.941 2.789 2.439) 3.823 1.486 ( -0.638 1.696 1.849) 2.589 1.595 ( 1.038 6.190 5.197) 8.148 1.628 ( -1.786 1.252 3.053) 3.752 1.672 ( 5.318 2.067 -0.853) 5.769 1.721 ( -2.018 8.105 -4.267) 9.379 1.782 ( 3.775 4.892 0.283) 6.186 1.826 ( 4.605 6.459 -2.942) 8.460 2.154 ( -3.040 7.856 2.011) 8.661 2.172 ( -1.551 6.222 1.365) 6.557 2.197 ( -1.968 4.698 -1.138) 5.219 2.239 ( 0.388 2.394 -3.590) 4.333 2.391 ( -0.564 1.583 2.765) 3.236 2.394 ( -1.802 3.960 2.532) 5.034 2.457 ( 2.223 -2.138 -1.704) 3.523 2.460 ( 0.465 0.177 -1.473) 1.555 2.580 ( 1.375 5.517 1.138) 5.798 2.589 ( 1.174 9.253 0.364) 9.334 2.667 ( -0.654 3.117 -0.249) 3.195 2.681 ( 2.505 4.978 -1.744) 5.840 2.736 ( 2.620 3.281 2.461) 4.867 2.783 ( -0.522 -0.318 -1.324) 1.458 2.848 ( 1.001 2.220 1.353) 2.786 2.883 ( 1.855 0.337 0.731) 2.023 2.900 ( 3.676 2.950 -1.410) 4.920 2.926 ( -0.440 4.435 -2.605) 5.162 3.089 ( -1.406 3.355 2.263) 4.284 3.120 ( -0.428 4.023 -0.692) 4.105 3.331 ( 0.691 1.574 2.043) 2.670 3.382 ( -0.954 -0.792 -2.133) 2.468 3.606 ( 0.438 -3.178 0.311) 3.223 3.615 ( 0.486 -5.148 -0.329) 5.182 4.120 ( -0.321 -1.392 0.126) 1.434 4.126 ( -0.531 -1.412 -0.391) 1.558 4.166 ( 0.429 -2.085 0.916) 2.317 4.184 ( 0.489 -2.489 -0.663) 2.621 6.297 ( 0.828 9.959 0.655) 10.014 6.311 ( 0.422 10.788 -0.473) 10.807 6.516 ( -0.908 11.305 3.716) 11.935 6.627 ( -6.009 8.819 -5.214) 11.877 6.848 ( -0.995 -5.817 -0.280) 5.908 6.857 ( 0.070 -6.241 -0.945) 6.313 7.158 ( 3.706 -3.295 1.792) 5.273 7.254 ( 3.412 -5.506 -7.644) 10.019 7.882 ( 0.169 -13.440 7.604) 15.443 8.024 ( -1.119 -12.831 -3.194) 13.270 8.073 ( -2.127 -10.949 5.436) 12.408 8.186 ( -3.530 -14.713 -2.775) 15.383 ======================= Grid point 77 (30/42) ======================= q-point: ( 0.40 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 6.526 1.831 5.293) 8.600 0.718 ( -0.887 -1.077 -3.862) 4.106 0.784 ( 2.222 4.628 2.416) 5.674 0.827 ( -5.505 3.431 -0.323) 6.495 0.979 ( 1.968 4.963 -0.092) 5.340 1.028 ( 2.807 3.929 -2.096) 5.264 1.096 ( -5.679 5.370 -1.226) 7.911 1.140 ( -4.289 5.262 -3.203) 7.506 1.224 ( 1.756 3.521 1.213) 4.117 1.276 ( -2.836 3.022 -2.636) 4.911 1.391 ( 2.974 6.252 1.804) 7.154 1.429 ( 1.300 4.916 -0.956) 5.174 1.456 ( -1.311 1.045 2.596) 3.091 1.479 ( -1.010 0.777 0.221) 1.293 1.577 ( 2.123 8.400 2.943) 9.151 1.622 ( -1.033 7.641 0.054) 7.711 1.730 ( 1.480 3.737 -0.824) 4.103 1.753 ( -0.040 -0.679 -1.926) 2.043 1.842 ( 2.476 3.930 1.801) 4.982 1.877 ( -0.079 2.264 -1.342) 2.633 2.150 ( 2.580 8.487 1.648) 9.022 2.163 ( 0.697 9.142 1.766) 9.337 2.216 ( 3.004 2.433 -1.628) 4.195 2.255 ( 0.371 3.582 -3.427) 4.971 2.338 ( -1.360 3.993 2.217) 4.765 2.364 ( -2.466 4.111 0.408) 4.811 2.429 ( -2.658 0.378 -0.804) 2.803 2.439 ( -3.113 0.837 -1.217) 3.446 2.612 ( 1.225 13.150 0.354) 13.212 2.620 ( 1.125 12.204 -0.113) 12.257 2.673 ( 1.641 0.628 0.858) 1.955 2.704 ( -0.837 1.825 -1.590) 2.562 2.790 ( 2.818 0.698 1.082) 3.098 2.797 ( 2.396 -0.174 0.240) 2.414 2.843 ( -1.555 -0.393 0.937) 1.858 2.868 ( -3.052 -0.984 -1.122) 3.397 2.959 ( 3.486 4.907 1.721) 6.260 3.003 ( 2.035 2.029 -0.808) 2.985 3.057 ( -0.083 4.755 1.299) 4.930 3.099 ( -1.747 3.624 -1.552) 4.312 3.344 ( 0.576 0.968 0.255) 1.155 3.360 ( -0.981 -0.182 -1.003) 1.415 3.618 ( 0.583 -4.076 0.403) 4.137 3.624 ( 0.136 -4.786 0.063) 4.788 4.113 ( -0.194 -1.261 0.140) 1.284 4.115 ( -0.372 -1.207 0.009) 1.263 4.179 ( 0.681 -3.097 0.294) 3.185 4.189 ( -0.115 -3.255 -0.452) 3.289 6.315 ( 0.710 10.317 0.381) 10.349 6.320 ( 0.268 10.622 0.032) 10.625 6.500 ( -0.178 14.437 0.522) 14.448 6.527 ( -2.972 14.451 -1.663) 14.847 6.842 ( 0.437 -6.453 0.774) 6.514 6.855 ( -0.453 -7.244 -0.054) 7.258 7.232 ( 2.989 -6.402 0.044) 7.066 7.279 ( -1.004 -8.420 -4.153) 9.442 7.910 ( 2.457 -15.846 6.198) 17.191 7.975 ( -3.227 -17.796 4.552) 18.651 8.058 ( 0.938 -8.167 -3.490) 8.931 8.106 ( -3.383 -10.623 -3.578) 11.709 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 8.714 -0.448) 8.725 0.799 ( 0.000 3.828 -2.271) 4.451 0.893 ( 0.000 3.675 0.910) 3.786 0.902 ( 0.000 5.401 0.535) 5.428 1.069 ( 0.000 -1.142 2.556) 2.800 1.104 ( 0.000 -2.166 -1.075) 2.418 1.226 ( 0.000 1.666 -0.197) 1.677 1.279 ( 0.000 -0.354 -1.204) 1.255 1.311 ( 0.000 8.818 0.987) 8.873 1.378 ( 0.000 1.987 -1.459) 2.465 1.411 ( 0.000 4.332 -0.070) 4.332 1.424 ( 0.000 -2.995 -1.603) 3.397 1.550 ( 0.000 4.269 2.192) 4.799 1.572 ( 0.000 4.246 0.672) 4.299 1.683 ( 0.000 8.120 1.903) 8.340 1.709 ( 0.000 8.287 -0.263) 8.292 1.714 ( 0.000 8.623 -0.272) 8.627 1.719 ( 0.000 4.481 -0.730) 4.540 2.060 ( 0.000 13.709 0.805) 13.733 2.090 ( 0.000 13.836 -1.684) 13.938 2.255 ( 0.000 3.256 -0.467) 3.289 2.274 ( 0.000 2.287 -2.011) 3.045 2.311 ( 0.000 -2.696 0.408) 2.727 2.324 ( 0.000 -0.778 -0.501) 0.926 2.355 ( 0.000 5.554 1.546) 5.765 2.382 ( 0.000 5.068 -1.193) 5.206 2.519 ( 0.000 5.488 4.186) 6.902 2.575 ( 0.000 5.249 -0.289) 5.257 2.598 ( 0.000 3.299 0.928) 3.428 2.632 ( 0.000 0.729 -2.293) 2.406 2.721 ( 0.000 -1.512 1.848) 2.388 2.726 ( 0.000 -1.539 0.861) 1.763 2.755 ( 0.000 4.898 0.980) 4.995 2.812 ( 0.000 4.656 -3.348) 5.734 2.885 ( 0.000 -0.624 0.721) 0.953 2.907 ( 0.000 -1.158 -1.046) 1.560 2.981 ( 0.000 8.094 0.576) 8.115 3.018 ( 0.000 10.991 -1.963) 11.165 3.225 ( 0.000 7.794 0.778) 7.832 3.234 ( 0.000 6.221 -0.147) 6.223 3.393 ( 0.000 4.633 1.104) 4.762 3.427 ( 0.000 3.660 -1.820) 4.088 3.519 ( 0.000 -3.177 1.997) 3.752 3.555 ( 0.000 -1.700 -0.901) 1.924 4.098 ( 0.000 -1.323 -0.098) 1.327 4.100 ( 0.000 -1.731 -0.261) 1.751 4.126 ( 0.000 -2.005 0.626) 2.101 4.135 ( 0.000 -2.160 -0.130) 2.164 6.393 ( 0.000 -3.150 1.369) 3.434 6.429 ( 0.000 -3.577 -1.561) 3.903 6.525 ( 0.000 -9.048 2.141) 9.298 6.582 ( 0.000 -13.304 -2.466) 13.530 6.749 ( 0.000 -1.722 0.111) 1.725 6.751 ( 0.000 -2.282 -0.058) 2.283 7.069 ( 0.000 -3.756 1.846) 4.185 7.143 ( 0.000 -5.849 -4.852) 7.599 7.669 ( 0.000 -5.952 7.225) 9.362 7.829 ( 0.000 -8.409 -6.724) 10.767 8.021 ( 0.000 1.208 1.855) 2.214 8.038 ( 0.000 -1.722 0.674) 1.849 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.20 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -3.034 8.726 -0.843) 9.276 0.772 ( -2.475 1.447 -2.256) 3.648 0.889 ( -0.083 7.662 3.117) 8.272 0.927 ( 1.237 2.199 0.507) 2.574 1.050 ( -1.481 0.174 1.284) 1.968 1.075 ( -1.211 0.559 0.320) 1.372 1.209 ( -0.842 1.313 -0.433) 1.619 1.267 ( -1.640 2.885 2.229) 3.998 1.289 ( -0.582 0.490 -5.819) 5.869 1.324 ( -2.596 1.852 -2.570) 4.096 1.435 ( 0.041 0.824 1.053) 1.338 1.450 ( 2.566 1.917 -0.371) 3.224 1.555 ( -1.365 4.581 2.092) 5.218 1.567 ( -0.189 6.114 1.113) 6.218 1.700 ( 0.244 8.009 1.416) 8.136 1.721 ( 2.371 6.916 1.678) 7.501 1.748 ( 2.317 3.935 -2.076) 5.016 1.751 ( 2.811 6.134 -0.612) 6.775 2.023 ( -3.046 9.281 0.306) 9.773 2.042 ( -3.541 10.695 -1.148) 11.324 2.227 ( -0.565 3.769 0.308) 3.824 2.235 ( -0.612 3.414 -0.225) 3.476 2.320 ( -0.521 3.731 0.057) 3.767 2.345 ( 0.917 4.233 -1.970) 4.758 2.407 ( 3.140 1.630 1.065) 3.695 2.428 ( 3.031 2.155 -0.805) 3.805 2.485 ( -2.461 5.213 1.419) 5.937 2.506 ( -2.602 3.643 -0.356) 4.491 2.671 ( 3.162 2.703 3.240) 5.273 2.703 ( 1.007 3.486 0.830) 3.722 2.734 ( 0.634 -1.090 0.442) 1.336 2.739 ( 3.129 0.393 1.061) 3.328 2.774 ( 3.081 1.223 -2.438) 4.115 2.787 ( -1.824 3.698 -2.191) 4.669 2.900 ( 1.776 0.102 0.931) 2.007 2.928 ( 1.984 -1.429 -1.365) 2.801 2.981 ( -0.169 9.956 0.887) 9.997 3.022 ( 0.117 11.226 -1.938) 11.392 3.213 ( -1.092 7.133 1.252) 7.324 3.226 ( -1.060 5.873 0.018) 5.967 3.403 ( 1.033 4.590 1.153) 4.844 3.436 ( 0.580 5.375 -0.955) 5.490 3.519 ( 0.135 -4.118 0.998) 4.239 3.552 ( -0.309 -2.000 -1.201) 2.354 4.094 ( -0.281 -1.293 -0.027) 1.324 4.097 ( -0.179 -1.497 -0.304) 1.538 4.121 ( -0.440 -2.347 0.605) 2.464 4.130 ( -0.395 -2.747 -0.227) 2.784 6.401 ( 0.654 -3.182 1.249) 3.480 6.429 ( -0.003 -3.529 -0.926) 3.648 6.534 ( 0.757 -9.671 1.251) 9.781 6.578 ( -0.378 -13.686 -2.126) 13.855 6.764 ( 1.349 -0.161 0.010) 1.358 6.765 ( 1.354 -0.297 -0.085) 1.389 7.059 ( -0.933 -5.473 1.631) 5.786 7.123 ( -1.965 -7.058 -4.119) 8.406 7.675 ( 0.631 -4.808 6.385) 8.018 7.792 ( -2.911 -8.012 -2.697) 8.941 7.987 ( -1.914 0.636 0.984) 2.244 8.034 ( -1.230 -1.349 -1.825) 2.581 ======================= Grid point 82 (33/42) ======================= q-point: ( 0.40 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -2.036 6.203 1.038) 6.610 0.699 ( -3.259 0.619 -0.359) 3.337 0.903 ( 0.822 5.926 1.469) 6.161 0.920 ( -1.074 4.651 0.231) 4.779 1.042 ( 0.606 0.852 1.020) 1.461 1.060 ( -0.559 0.217 0.896) 1.078 1.210 ( 0.747 4.173 -2.262) 4.805 1.243 ( -1.921 4.594 -2.025) 5.376 1.261 ( 0.691 0.174 -0.886) 1.137 1.296 ( -1.536 -1.361 -4.179) 4.656 1.456 ( 2.220 1.564 2.311) 3.566 1.491 ( 1.328 4.191 -0.812) 4.471 1.515 ( -1.811 1.537 1.979) 3.091 1.538 ( -2.153 5.436 -0.117) 5.848 1.720 ( 1.520 6.826 3.207) 7.694 1.749 ( -0.470 5.777 2.684) 6.387 1.791 ( 1.292 4.526 -2.454) 5.308 1.797 ( 0.936 5.197 -1.237) 5.424 1.972 ( -0.743 6.355 -0.788) 6.446 1.985 ( -1.559 6.633 -1.594) 6.998 2.243 ( 1.381 3.525 1.459) 4.057 2.255 ( 1.313 4.216 0.727) 4.475 2.318 ( 0.984 3.563 0.963) 3.820 2.355 ( -0.506 4.568 -2.161) 5.079 2.425 ( -1.191 5.857 0.631) 6.010 2.443 ( -1.410 4.380 0.985) 4.706 2.450 ( 0.109 2.228 -1.048) 2.465 2.472 ( -0.974 2.292 -1.190) 2.760 2.699 ( 1.185 0.936 2.878) 3.250 2.733 ( -1.492 0.147 0.804) 1.701 2.755 ( 3.118 2.841 0.036) 4.218 2.771 ( 1.531 2.073 -1.307) 2.890 2.790 ( 0.786 -0.813 0.043) 1.132 2.819 ( -0.302 1.186 -2.234) 2.547 2.946 ( 1.437 6.943 0.237) 7.095 2.965 ( 0.183 5.590 -1.316) 5.746 3.004 ( 2.626 4.260 1.015) 5.106 3.021 ( 0.221 8.764 -0.306) 8.772 3.183 ( -1.184 6.209 1.422) 6.479 3.192 ( -1.718 5.600 0.461) 5.876 3.428 ( 0.986 5.407 1.110) 5.607 3.441 ( -0.211 6.297 0.631) 6.332 3.528 ( 0.673 -4.303 -0.831) 4.434 3.542 ( -0.562 -3.034 -1.464) 3.416 4.090 ( 0.015 -1.028 0.126) 1.036 4.094 ( -0.179 -0.882 -0.073) 0.903 4.113 ( -0.109 -3.546 0.155) 3.551 4.119 ( -0.567 -3.560 -0.313) 3.618 6.417 ( 0.664 -3.232 0.887) 3.417 6.427 ( -0.278 -3.399 0.168) 3.415 6.552 ( 0.780 -11.625 -0.364) 11.657 6.567 ( -0.612 -13.501 -1.421) 13.590 6.798 ( 1.396 4.018 -0.096) 4.255 6.799 ( 1.300 4.702 -0.162) 4.881 7.040 ( -0.289 -10.368 0.509) 10.385 7.067 ( -2.664 -10.844 -1.936) 11.333 7.697 ( 1.363 -3.281 4.890) 6.044 7.734 ( -2.204 -5.023 2.642) 6.088 7.963 ( 0.042 -1.141 -1.879) 2.199 7.991 ( -2.251 -1.514 -3.290) 4.265 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.000 -8.612 5.472) 10.204 0.870 ( 0.000 -2.074 -4.668) 5.108 0.946 ( 0.000 1.815 1.559) 2.393 0.981 ( 0.000 2.780 -1.362) 3.096 1.040 ( 0.000 -1.121 0.095) 1.125 1.062 ( 0.000 0.490 -1.275) 1.366 1.215 ( 0.000 -3.195 -0.236) 3.203 1.251 ( 0.000 -2.374 -2.541) 3.477 1.340 ( 0.000 -4.824 2.097) 5.260 1.394 ( 0.000 -4.470 -2.311) 5.032 1.432 ( 0.000 4.712 3.160) 5.673 1.484 ( 0.000 6.657 -1.398) 6.802 1.696 ( 0.000 9.206 0.661) 9.230 1.708 ( 0.000 10.181 -0.358) 10.187 1.847 ( 0.000 8.456 1.475) 8.584 1.873 ( 0.000 8.796 -0.721) 8.825 1.911 ( 0.000 12.326 0.886) 12.357 1.932 ( 0.000 12.250 -0.875) 12.281 2.183 ( 0.000 -0.138 0.335) 0.362 2.192 ( 0.000 -0.551 -0.451) 0.712 2.267 ( 0.000 0.665 3.123) 3.193 2.335 ( 0.000 3.383 -2.048) 3.955 2.386 ( 0.000 6.543 -0.118) 6.544 2.410 ( 0.000 8.298 -2.052) 8.548 2.455 ( 0.000 2.579 0.878) 2.724 2.476 ( 0.000 5.661 -0.210) 5.664 2.595 ( 0.000 -3.667 0.983) 3.797 2.610 ( 0.000 2.691 0.952) 2.855 2.657 ( 0.000 3.091 -0.523) 3.135 2.675 ( 0.000 3.509 -0.759) 3.590 2.723 ( 0.000 3.038 0.813) 3.145 2.728 ( 0.000 3.519 0.152) 3.522 2.832 ( 0.000 1.456 0.599) 1.575 2.841 ( 0.000 -0.938 -0.355) 1.003 2.876 ( 0.000 1.280 1.799) 2.208 2.933 ( 0.000 3.641 -2.642) 4.498 3.152 ( 0.000 6.687 0.631) 6.717 3.189 ( 0.000 4.654 -2.815) 5.439 3.333 ( 0.000 3.558 1.908) 4.037 3.351 ( 0.000 4.175 -0.062) 4.175 3.459 ( 0.000 2.745 0.390) 2.773 3.489 ( 0.000 1.770 -2.103) 2.749 3.531 ( 0.000 3.878 1.869) 4.305 3.559 ( 0.000 2.498 -0.290) 2.515 4.066 ( 0.000 -1.699 0.180) 1.708 4.073 ( 0.000 -1.130 -0.446) 1.215 4.087 ( 0.000 -1.876 0.488) 1.939 4.092 ( 0.000 -2.083 0.044) 2.084 6.141 ( 0.000 -18.317 0.450) 18.322 6.152 ( 0.000 -19.192 -0.466) 19.197 6.218 ( 0.000 -19.906 0.447) 19.911 6.228 ( 0.000 -20.871 -0.432) 20.876 6.807 ( 0.000 4.761 0.308) 4.771 6.817 ( 0.000 5.017 -0.481) 5.040 7.003 ( 0.000 -2.470 1.122) 2.713 7.035 ( 0.000 -4.336 -1.524) 4.596 7.665 ( 0.000 4.550 3.922) 6.007 7.760 ( 0.000 1.317 -4.032) 4.242 8.073 ( 0.000 3.129 0.417) 3.157 8.075 ( 0.000 3.023 0.192) 3.029 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.20 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -0.701 -4.854 5.400) 7.294 0.862 ( -1.011 0.973 -5.198) 5.384 0.956 ( 0.844 1.055 1.630) 2.117 0.982 ( 0.056 2.052 -0.429) 2.097 1.043 ( -0.024 -0.372 0.190) 0.418 1.070 ( 0.475 -0.118 -1.065) 1.172 1.204 ( -0.944 -3.467 -0.946) 3.716 1.248 ( -0.391 -2.141 -3.381) 4.021 1.326 ( -1.868 -0.844 1.247) 2.399 1.346 ( -3.490 0.203 -0.322) 3.511 1.434 ( 0.275 0.084 1.879) 1.901 1.452 ( -0.845 0.629 0.433) 1.139 1.680 ( -1.228 8.875 1.164) 9.035 1.716 ( -0.441 9.276 -1.716) 9.444 1.874 ( 1.958 7.987 0.507) 8.239 1.880 ( -0.196 8.491 -0.191) 8.495 1.898 ( -0.880 10.859 1.346) 10.978 1.928 ( 0.288 11.167 -0.846) 11.203 2.137 ( -2.953 3.150 0.265) 4.326 2.148 ( -3.098 2.180 -0.718) 3.856 2.299 ( 2.014 2.707 2.698) 4.320 2.334 ( -1.487 4.685 -0.522) 4.942 2.367 ( -0.386 3.919 -0.514) 3.972 2.401 ( 1.910 1.627 -2.664) 3.659 2.479 ( 0.714 2.260 1.032) 2.585 2.493 ( 0.718 5.218 -0.263) 5.274 2.585 ( -2.244 4.450 0.685) 5.031 2.600 ( -2.216 5.115 -0.820) 5.634 2.662 ( 3.328 -1.561 2.230) 4.299 2.695 ( 1.875 -1.435 -0.452) 2.404 2.732 ( 0.154 3.308 2.762) 4.312 2.790 ( 1.255 0.957 -1.554) 2.215 2.835 ( 2.136 3.996 -0.447) 4.553 2.851 ( 1.774 0.448 -1.561) 2.405 2.892 ( 1.324 0.339 1.457) 1.998 2.933 ( 0.214 3.674 -1.865) 4.126 3.170 ( 1.517 6.394 0.870) 6.628 3.204 ( 1.234 4.618 -2.231) 5.275 3.318 ( -1.366 3.182 1.500) 3.774 3.332 ( -1.550 4.630 0.237) 4.888 3.460 ( -0.062 2.043 0.515) 2.108 3.474 ( -1.238 -0.191 -0.130) 1.259 3.546 ( 1.234 4.868 0.217) 5.027 3.565 ( 0.505 3.201 -0.719) 3.319 4.057 ( -0.662 -2.516 0.135) 2.605 4.062 ( -0.831 -2.031 -0.226) 2.206 4.088 ( -0.081 -0.699 0.269) 0.753 4.091 ( -0.094 -1.198 -0.028) 1.202 6.143 ( 0.113 -19.222 0.382) 19.226 6.151 ( -0.088 -19.856 -0.338) 19.859 6.217 ( -0.061 -19.902 0.215) 19.903 6.224 ( -0.365 -20.381 -0.320) 20.387 6.824 ( 0.982 4.298 0.003) 4.409 6.827 ( 1.719 4.060 -0.202) 4.414 6.992 ( -1.187 -1.786 0.889) 2.322 7.017 ( -1.807 -3.511 -1.245) 4.141 7.691 ( 2.234 5.049 2.852) 6.214 7.746 ( -0.732 2.607 -1.572) 3.131 8.040 ( -2.503 3.509 0.496) 4.338 8.063 ( -1.578 2.626 -1.188) 3.286 ======================= Grid point 87 (36/42) ======================= q-point: ( 0.40 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 1.974 3.503 2.910) 4.963 0.813 ( -3.532 6.137 -2.966) 7.677 0.975 ( 0.899 0.903 1.052) 1.652 0.987 ( 0.168 1.687 0.134) 1.700 1.040 ( 0.312 0.037 1.333) 1.370 1.064 ( -1.223 0.468 0.995) 1.644 1.187 ( -0.081 -5.679 -3.529) 6.687 1.214 ( -2.366 -3.493 -4.258) 5.994 1.291 ( -0.173 1.471 0.964) 1.768 1.301 ( -1.085 0.445 0.197) 1.189 1.453 ( 1.317 -2.706 1.946) 3.584 1.463 ( 0.757 -4.729 1.219) 4.941 1.655 ( -0.438 10.111 0.317) 10.125 1.681 ( -2.302 9.435 -1.741) 9.867 1.868 ( -0.080 8.324 1.558) 8.469 1.881 ( -0.839 8.012 2.143) 8.336 1.910 ( 1.400 6.764 -1.283) 7.025 1.934 ( -0.462 7.455 -1.613) 7.641 2.092 ( -0.871 6.419 -0.334) 6.486 2.097 ( -1.276 6.094 -0.782) 6.275 2.319 ( 0.305 3.316 0.586) 3.381 2.333 ( -0.239 3.139 -0.384) 3.172 2.380 ( 2.684 3.427 2.286) 4.917 2.428 ( -0.379 2.464 -1.527) 2.923 2.499 ( 0.823 0.976 0.065) 1.278 2.500 ( 0.259 2.321 0.105) 2.338 2.535 ( -1.642 5.080 -0.177) 5.342 2.547 ( -2.282 5.902 -1.116) 6.426 2.715 ( 0.279 0.538 1.971) 2.062 2.716 ( 0.965 -0.092 1.923) 2.153 2.748 ( 1.219 0.255 1.751) 2.149 2.776 ( -1.024 0.397 -0.772) 1.342 2.881 ( 2.216 3.852 -1.274) 4.623 2.907 ( 0.583 4.780 -2.235) 5.308 2.927 ( 1.797 -2.054 -0.550) 2.784 2.944 ( 0.377 0.107 -1.182) 1.245 3.215 ( 2.614 4.740 1.374) 5.585 3.238 ( 1.887 3.092 -0.760) 3.701 3.277 ( -2.200 5.692 1.368) 6.254 3.293 ( -2.127 6.601 0.386) 6.946 3.451 ( -0.615 -1.415 0.457) 1.609 3.452 ( -0.544 -0.200 0.289) 0.648 3.570 ( 0.797 4.844 -0.530) 4.938 3.575 ( 0.270 4.309 -0.752) 4.383 4.045 ( -0.352 -3.020 0.036) 3.041 4.046 ( -0.479 -2.741 -0.073) 2.783 4.085 ( -0.040 0.037 0.086) 0.101 4.088 ( -0.224 -0.120 -0.104) 0.274 6.146 ( 0.159 -20.756 0.226) 20.758 6.149 ( -0.141 -20.913 -0.031) 20.913 6.215 ( -0.050 -19.738 -0.155) 19.739 6.217 ( -0.206 -19.703 -0.246) 19.706 6.865 ( 2.859 2.759 0.283) 3.983 6.876 ( 2.566 2.697 -0.625) 3.775 6.950 ( -2.493 -0.622 0.170) 2.575 6.956 ( -3.480 -1.456 -0.322) 3.786 7.739 ( 1.666 5.694 2.049) 6.277 7.750 ( 0.717 4.994 1.554) 5.279 7.992 ( -1.083 3.078 -0.659) 3.329 8.014 ( -2.526 2.680 -2.205) 4.292 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 -10.324 8.149) 13.152 0.717 ( 0.000 -10.317 -6.639) 12.268 0.972 ( 0.000 0.880 0.894) 1.255 0.999 ( 0.000 -1.049 -1.659) 1.962 1.076 ( 0.000 2.196 0.552) 2.264 1.084 ( 0.000 0.309 0.661) 0.730 1.098 ( 0.000 -6.446 1.470) 6.612 1.160 ( 0.000 -8.029 -3.679) 8.832 1.250 ( 0.000 -3.467 -0.466) 3.498 1.256 ( 0.000 -5.815 -0.288) 5.822 1.566 ( 0.000 7.428 2.811) 7.943 1.619 ( 0.000 6.099 -1.646) 6.317 1.889 ( 0.000 9.530 0.144) 9.531 1.897 ( 0.000 8.569 -0.490) 8.583 2.007 ( 0.000 7.572 1.371) 7.695 2.036 ( 0.000 7.561 -1.099) 7.641 2.148 ( 0.000 3.577 -0.148) 3.580 2.151 ( 0.000 8.738 -0.075) 8.738 2.176 ( 0.000 1.065 -0.174) 1.079 2.176 ( 0.000 4.706 0.350) 4.719 2.303 ( 0.000 2.409 3.945) 4.622 2.390 ( 0.000 2.259 -3.450) 4.124 2.479 ( 0.000 2.276 1.948) 2.995 2.491 ( 0.000 -2.136 1.375) 2.540 2.508 ( 0.000 3.758 0.543) 3.797 2.537 ( 0.000 4.468 -2.200) 4.980 2.610 ( 0.000 4.706 1.729) 5.014 2.662 ( 0.000 3.306 -2.589) 4.199 2.715 ( 0.000 1.262 0.178) 1.274 2.726 ( 0.000 3.362 -0.805) 3.457 2.807 ( 0.000 4.442 1.287) 4.625 2.819 ( 0.000 3.637 -0.296) 3.649 2.833 ( 0.000 2.193 -0.467) 2.242 2.833 ( 0.000 1.011 -0.837) 1.313 2.943 ( 0.000 2.876 1.132) 3.090 2.963 ( 0.000 -0.294 -0.600) 0.669 3.190 ( 0.000 -3.691 0.186) 3.696 3.210 ( 0.000 -1.115 -1.389) 1.781 3.366 ( 0.000 -2.373 0.759) 2.492 3.369 ( 0.000 -0.461 0.538) 0.709 3.527 ( 0.000 3.257 -0.311) 3.272 3.529 ( 0.000 2.456 -0.582) 2.524 3.593 ( 0.000 1.528 0.490) 1.604 3.599 ( 0.000 0.564 0.102) 0.573 4.037 ( 0.000 -0.953 1.150) 1.494 4.052 ( 0.000 -1.272 0.302) 1.307 4.060 ( 0.000 -0.683 -0.228) 0.720 4.064 ( 0.000 -0.285 -0.963) 1.004 5.794 ( 0.000 -15.125 0.148) 15.125 5.797 ( 0.000 -15.260 -0.107) 15.261 5.839 ( 0.000 -16.770 0.082) 16.770 5.841 ( 0.000 -16.924 -0.074) 16.924 6.882 ( 0.000 2.730 0.305) 2.747 6.892 ( 0.000 2.618 -0.511) 2.668 6.969 ( 0.000 -1.125 0.282) 1.160 6.975 ( 0.000 -1.973 -0.149) 1.979 7.802 ( 0.000 8.374 1.788) 8.563 7.846 ( 0.000 6.373 -1.869) 6.641 8.110 ( 0.000 0.155 0.143) 0.211 8.112 ( 0.000 0.291 -0.034) 0.293 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.20 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 7.863 -4.128 7.086) 11.361 0.794 ( 6.067 -5.805 -6.383) 10.548 0.964 ( -0.532 0.050 0.933) 1.075 0.989 ( -0.781 -1.220 -1.394) 2.010 1.063 ( -0.986 0.283 0.275) 1.062 1.076 ( -1.316 -3.832 0.122) 4.053 1.087 ( -0.149 -1.960 1.770) 2.646 1.159 ( -0.186 -7.330 -3.975) 8.341 1.254 ( 0.397 -3.645 -0.108) 3.668 1.264 ( 0.859 -5.271 -0.330) 5.351 1.512 ( -5.566 5.929 1.978) 8.369 1.538 ( -5.723 5.302 -0.101) 7.802 1.876 ( -1.083 10.022 0.755) 10.108 1.898 ( -0.604 8.718 -1.092) 8.807 2.021 ( 0.669 6.701 0.450) 6.749 2.037 ( 0.015 7.094 -0.624) 7.121 2.103 ( -2.522 7.865 1.157) 8.340 2.130 ( -2.207 6.506 -1.118) 6.961 2.180 ( 0.806 2.735 0.510) 2.897 2.193 ( 0.987 3.191 -0.285) 3.352 2.342 ( 2.895 1.619 3.285) 4.668 2.401 ( -0.837 1.445 -1.366) 2.158 2.433 ( -0.740 3.107 -0.569) 3.244 2.442 ( -2.086 3.141 -1.154) 3.943 2.520 ( -0.579 2.705 2.002) 3.415 2.568 ( 1.396 3.142 -1.113) 3.614 2.655 ( 3.045 2.262 0.798) 3.876 2.660 ( 0.321 2.977 -0.019) 2.994 2.709 ( -0.301 4.254 0.647) 4.314 2.736 ( -0.446 4.962 -0.761) 5.040 2.788 ( -1.911 2.555 0.477) 3.226 2.799 ( -0.197 0.335 -0.509) 0.641 2.842 ( 1.227 0.038 0.567) 1.352 2.864 ( 1.910 1.221 -1.148) 2.541 2.957 ( 1.136 2.552 0.075) 2.795 2.977 ( 0.840 0.546 -1.194) 1.559 3.168 ( -1.085 -4.945 1.341) 5.237 3.212 ( -1.048 -3.193 -2.588) 4.242 3.344 ( -0.429 -0.729 2.641) 2.773 3.382 ( 0.203 -0.523 -0.657) 0.864 3.500 ( -2.034 2.239 0.312) 3.041 3.512 ( -1.267 2.232 -0.677) 2.654 3.607 ( 0.903 0.827 0.306) 1.262 3.615 ( 1.060 1.043 -0.231) 1.505 4.020 ( -0.687 -0.659 0.808) 1.249 4.038 ( -0.982 -0.015 -0.664) 1.186 4.074 ( 1.095 -0.680 0.392) 1.347 4.083 ( 0.737 0.027 -0.306) 0.799 5.780 ( -1.070 -15.550 0.054) 15.587 5.781 ( -1.172 -15.752 -0.024) 15.796 5.846 ( 0.353 -16.581 0.000) 16.584 5.847 ( 0.433 -16.365 0.001) 16.371 6.889 ( 0.667 2.294 0.009) 2.390 6.891 ( 0.219 2.441 -0.212) 2.460 6.968 ( -0.363 -0.903 0.183) 0.991 6.971 ( -0.523 -1.475 -0.064) 1.566 7.827 ( 2.145 7.883 1.123) 8.247 7.849 ( 0.480 6.764 -0.659) 6.813 8.089 ( -1.933 0.968 0.154) 2.167 8.098 ( -1.250 0.448 -0.553) 1.438 ======================= Grid point 92 (39/42) ======================= q-point: ( 0.40 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 7.735 3.913 3.042) 9.187 0.890 ( 1.035 1.500 -2.781) 3.325 0.961 ( 0.447 -1.820 0.812) 2.043 0.978 ( -0.443 -1.878 -0.367) 1.964 1.046 ( -0.046 -1.553 0.372) 1.598 1.067 ( -0.558 -2.555 0.930) 2.776 1.087 ( 1.819 0.534 -1.607) 2.485 1.145 ( -1.712 -3.484 -4.502) 5.944 1.269 ( 1.204 -3.311 0.938) 3.646 1.294 ( 1.498 -2.971 -0.573) 3.376 1.364 ( -4.910 -1.721 3.637) 6.348 1.418 ( -5.743 -0.754 -0.877) 5.858 1.857 ( -0.261 9.977 0.531) 9.994 1.871 ( -1.382 9.322 -0.600) 9.443 2.023 ( 0.042 6.200 0.193) 6.203 2.032 ( -0.537 5.971 -0.278) 6.002 2.064 ( -0.653 9.543 0.508) 9.579 2.081 ( -1.914 8.095 -0.740) 8.351 2.209 ( 1.281 3.596 0.490) 3.849 2.215 ( 0.697 3.367 0.121) 3.441 2.373 ( -0.336 3.311 0.039) 3.328 2.383 ( -0.224 2.917 -0.827) 3.040 2.421 ( 0.706 0.466 0.688) 1.090 2.435 ( -0.162 -0.635 -0.457) 0.799 2.533 ( 1.894 3.964 1.481) 4.636 2.574 ( -1.019 4.986 -1.619) 5.340 2.652 ( -0.478 6.252 0.899) 6.334 2.668 ( -1.710 6.335 -0.773) 6.607 2.727 ( 1.027 1.568 1.578) 2.450 2.737 ( 1.012 1.464 0.661) 1.899 2.774 ( 0.529 1.598 1.434) 2.212 2.790 ( -0.575 0.930 -0.724) 1.311 2.872 ( 1.501 -1.727 0.936) 2.472 2.893 ( 0.075 -1.301 -0.315) 1.341 2.980 ( 0.751 1.413 -2.168) 2.695 2.986 ( 0.017 0.928 -2.204) 2.391 3.156 ( 0.025 -6.517 0.798) 6.566 3.173 ( -1.690 -6.067 -0.625) 6.328 3.356 ( 1.246 0.280 1.785) 2.195 3.379 ( -0.566 -0.611 0.197) 0.856 3.465 ( -0.705 2.206 -0.015) 2.316 3.479 ( -1.593 1.534 -0.948) 2.406 3.625 ( 0.650 0.305 0.208) 0.748 3.630 ( 0.271 0.495 -0.166) 0.588 4.014 ( 0.105 0.430 0.373) 0.579 4.022 ( -0.544 0.699 -0.230) 0.915 4.090 ( 0.403 0.238 0.116) 0.483 4.093 ( 0.187 0.490 -0.048) 0.527 5.760 ( -0.567 -16.059 0.005) 16.069 5.760 ( -0.570 -15.984 -0.004) 15.995 5.852 ( 0.131 -16.291 0.016) 16.292 5.852 ( 0.101 -16.192 -0.021) 16.192 6.908 ( 1.427 1.637 0.134) 2.175 6.914 ( 1.521 1.271 -0.278) 2.001 6.946 ( -1.648 -0.081 0.131) 1.655 6.949 ( -1.455 -0.031 -0.091) 1.458 7.871 ( 1.445 6.960 0.890) 7.164 7.876 ( 1.482 6.832 0.601) 7.017 8.047 ( -1.198 1.946 -0.183) 2.292 8.060 ( -1.918 1.472 -1.173) 2.687 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 0.321 4.235) 4.247 0.528 ( 0.000 -8.244 -4.068) 9.194 0.919 ( 0.000 -4.218 0.987) 4.332 0.944 ( 0.000 -6.240 -1.154) 6.346 0.999 ( 0.000 -0.527 0.611) 0.806 1.011 ( 0.000 -1.225 -0.418) 1.294 1.128 ( 0.000 2.246 0.209) 2.256 1.142 ( 0.000 2.348 -0.992) 2.549 1.181 ( 0.000 -2.707 0.245) 2.718 1.194 ( 0.000 -2.491 -0.920) 2.656 1.682 ( 0.000 3.693 1.025) 3.833 1.700 ( 0.000 1.799 -0.532) 1.876 2.043 ( 0.000 6.238 0.265) 6.243 2.047 ( 0.000 6.050 0.019) 6.050 2.122 ( 0.000 -0.697 0.366) 0.787 2.135 ( 0.000 -2.967 -0.380) 2.992 2.139 ( 0.000 3.317 0.306) 3.331 2.154 ( 0.000 3.588 -1.287) 3.811 2.254 ( 0.000 0.378 1.323) 1.376 2.261 ( 0.000 -0.171 0.958) 0.973 2.351 ( 0.000 2.841 1.155) 3.067 2.405 ( 0.000 -1.486 -3.025) 3.370 2.489 ( 0.000 1.011 2.005) 2.246 2.498 ( 0.000 -0.126 0.775) 0.785 2.608 ( 0.000 4.597 1.740) 4.915 2.614 ( 0.000 3.250 0.652) 3.314 2.707 ( 0.000 4.102 -0.961) 4.214 2.721 ( 0.000 2.229 -2.775) 3.559 2.747 ( 0.000 2.271 -0.150) 2.276 2.773 ( 0.000 0.771 -2.137) 2.272 2.867 ( 0.000 4.372 0.237) 4.379 2.868 ( 0.000 3.586 1.017) 3.728 2.903 ( 0.000 2.738 -0.565) 2.796 2.907 ( 0.000 0.888 -0.297) 0.936 2.966 ( 0.000 1.512 0.407) 1.566 2.971 ( 0.000 0.275 -0.024) 0.276 3.075 ( 0.000 -5.653 1.780) 5.926 3.121 ( 0.000 -6.417 -2.193) 6.781 3.290 ( 0.000 -3.562 1.567) 3.891 3.311 ( 0.000 -4.453 -0.240) 4.459 3.566 ( 0.000 1.011 -0.242) 1.040 3.567 ( 0.000 0.875 -0.306) 0.927 3.592 ( 0.000 -0.499 0.356) 0.613 3.595 ( 0.000 -0.620 0.056) 0.623 4.032 ( 0.000 0.179 1.466) 1.477 4.036 ( 0.000 -0.324 1.008) 1.059 4.060 ( 0.000 0.486 -0.956) 1.072 4.066 ( 0.000 0.055 -1.336) 1.337 5.591 ( 0.000 -5.006 0.068) 5.006 5.593 ( 0.000 -5.094 -0.034) 5.094 5.605 ( 0.000 -6.429 0.020) 6.429 5.606 ( 0.000 -6.490 -0.003) 6.490 6.919 ( 0.000 1.145 0.131) 1.153 6.925 ( 0.000 0.773 -0.440) 0.890 6.950 ( 0.000 -0.623 0.330) 0.705 6.953 ( 0.000 -0.637 0.003) 0.637 7.962 ( 0.000 7.385 0.583) 7.408 7.977 ( 0.000 6.299 -0.620) 6.330 8.076 ( 0.000 -3.955 0.003) 3.955 8.076 ( 0.000 -3.545 -0.010) 3.545 ======================= Grid point 96 (41/42) ======================= q-point: ( 0.20 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 14.674 2.667 2.889) 15.191 0.693 ( 13.002 -4.203 -3.321) 14.062 0.911 ( -0.435 -4.227 0.931) 4.350 0.938 ( -0.192 -5.965 -1.328) 6.114 0.977 ( -1.811 -1.180 0.543) 2.229 0.988 ( -1.974 -1.477 -0.419) 2.501 1.124 ( -0.247 2.546 0.353) 2.583 1.137 ( -0.370 2.457 -0.906) 2.644 1.183 ( 0.114 -3.339 0.179) 3.345 1.192 ( -0.090 -2.953 -0.777) 3.054 1.604 ( -7.367 2.840 0.678) 7.925 1.613 ( -7.313 1.905 -0.110) 7.558 2.045 ( -0.280 6.623 0.200) 6.632 2.047 ( -0.031 6.209 0.057) 6.210 2.113 ( -0.107 1.336 0.109) 1.345 2.129 ( -0.068 -0.307 -0.988) 1.037 2.165 ( 0.977 1.958 0.450) 2.234 2.170 ( 1.075 1.810 0.025) 2.105 2.227 ( -2.234 -0.308 1.045) 2.485 2.238 ( -1.129 -0.759 0.130) 1.367 2.367 ( 1.590 1.751 1.113) 2.614 2.400 ( 0.135 -1.031 -1.551) 1.867 2.509 ( 0.750 2.732 -0.069) 2.834 2.511 ( 0.185 2.434 -0.103) 2.444 2.607 ( 0.255 5.011 2.539) 5.623 2.630 ( 1.752 2.469 1.967) 3.610 2.710 ( -0.180 3.636 -1.523) 3.946 2.724 ( 0.744 2.936 -2.092) 3.681 2.767 ( 1.819 1.818 -0.092) 2.573 2.789 ( 1.010 0.122 -1.505) 1.817 2.838 ( -1.633 2.665 0.083) 3.127 2.845 ( -1.410 2.280 -0.239) 2.692 2.870 ( -2.276 2.263 1.258) 3.447 2.898 ( -1.842 1.876 -1.003) 2.814 2.954 ( -1.802 -4.068 0.246) 4.456 2.957 ( -1.183 -2.580 0.014) 2.838 3.070 ( 0.568 -0.841 1.983) 2.228 3.131 ( 0.346 -3.213 -3.332) 4.642 3.276 ( -0.805 -4.330 2.282) 4.960 3.308 ( -0.784 -5.749 -0.595) 5.833 3.546 ( -1.392 2.403 -0.007) 2.777 3.549 ( -1.317 1.912 -0.212) 2.331 3.591 ( -0.096 -1.798 0.320) 1.829 3.598 ( -0.020 -2.164 -0.214) 2.175 4.034 ( 0.632 1.522 1.100) 1.981 4.058 ( 0.248 1.366 -0.795) 1.600 4.060 ( 1.338 -0.752 0.771) 1.717 4.080 ( 0.854 -0.506 -0.785) 1.265 5.580 ( -0.829 -4.292 0.024) 4.371 5.580 ( -0.792 -4.343 0.009) 4.414 5.609 ( 0.129 -7.087 0.056) 7.088 5.610 ( 0.174 -7.139 -0.051) 7.141 6.921 ( 0.276 1.134 0.059) 1.169 6.925 ( 0.106 1.017 -0.330) 1.074 6.949 ( -0.086 -0.705 0.314) 0.776 6.953 ( -0.100 -0.743 -0.023) 0.750 7.973 ( 0.905 6.499 0.353) 6.571 7.980 ( 0.350 6.059 -0.246) 6.074 8.069 ( -0.647 -3.058 0.067) 3.126 8.072 ( -0.420 -3.097 -0.217) 3.133 ======================= Grid point 97 (42/42) ======================= q-point: ( 0.40 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 3.636 1.762 0.518) 4.074 0.895 ( 1.447 -0.224 -0.460) 1.535 0.928 ( -1.578 -0.907 0.449) 1.875 0.938 ( -1.552 -1.619 -0.437) 2.285 0.982 ( 10.801 -0.585 0.857) 10.851 1.034 ( 9.748 -3.909 -3.560) 11.089 1.113 ( -1.115 2.120 -0.068) 2.396 1.131 ( -0.355 1.890 -1.339) 2.343 1.195 ( 2.469 -3.310 1.243) 4.312 1.212 ( 3.320 -3.670 -0.023) 4.949 1.384 ( -12.233 1.682 1.602) 12.451 1.408 ( -11.636 -0.707 -0.378) 11.664 2.036 ( -0.305 7.803 0.414) 7.820 2.039 ( -0.486 7.593 0.223) 7.612 2.118 ( 0.376 2.725 -0.209) 2.759 2.125 ( -0.304 1.951 -0.684) 2.090 2.172 ( 0.222 0.334 1.120) 1.189 2.187 ( -0.973 0.525 1.027) 1.509 2.196 ( 0.727 -2.265 -0.493) 2.429 2.216 ( -0.943 -1.589 -0.938) 2.072 2.416 ( 2.781 2.169 0.578) 3.574 2.429 ( 2.482 1.848 -0.414) 3.123 2.479 ( -2.469 4.091 0.189) 4.782 2.492 ( -2.482 3.596 -0.819) 4.446 2.632 ( 2.207 5.505 1.811) 6.201 2.674 ( -0.120 5.007 -1.435) 5.210 2.713 ( 2.031 -0.379 2.440) 3.197 2.746 ( 0.377 0.657 -0.369) 0.843 2.780 ( -0.908 1.450 0.697) 1.847 2.795 ( -1.789 2.745 0.976) 3.419 2.814 ( 0.333 2.582 -2.033) 3.304 2.823 ( -0.767 2.569 -0.786) 2.794 2.839 ( 0.755 -1.132 1.146) 1.779 2.868 ( -1.371 -0.904 0.392) 1.688 2.912 ( -0.684 -6.945 -1.110) 7.067 2.927 ( -1.277 -5.747 -1.350) 6.040 3.099 ( 1.704 3.388 0.734) 3.863 3.128 ( -0.762 2.907 -1.744) 3.475 3.263 ( -0.183 -8.266 1.062) 8.336 3.279 ( -1.487 -8.028 -0.314) 8.170 3.522 ( -0.641 3.434 0.088) 3.495 3.524 ( -0.789 3.133 -0.047) 3.231 3.589 ( 0.009 -3.197 0.143) 3.200 3.593 ( -0.299 -3.416 -0.171) 3.433 4.052 ( 0.817 2.493 0.518) 2.674 4.061 ( -0.035 2.448 -0.254) 2.462 4.087 ( 0.874 -0.869 0.380) 1.289 4.094 ( 0.230 -0.668 -0.179) 0.729 5.565 ( -0.396 -3.527 0.022) 3.549 5.566 ( -0.417 -3.581 -0.000) 3.606 5.610 ( 0.036 -7.722 0.035) 7.723 5.611 ( -0.037 -7.763 -0.041) 7.764 6.932 ( 0.651 0.628 -0.038) 0.905 6.932 ( 0.489 0.742 -0.071) 0.892 6.943 ( -0.475 -0.196 0.166) 0.540 6.946 ( -0.565 -0.305 -0.045) 0.643 7.992 ( 0.603 5.007 0.238) 5.049 7.993 ( 0.670 4.766 0.148) 4.815 8.054 ( -0.441 -1.369 -0.029) 1.439 8.059 ( -0.696 -1.739 -0.394) 1.914 =================== 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 3/11700 10.0 14.856 16.047 10.058 0.000 0.000 0.000 3/11700 20.0 3.978 4.932 2.585 0.000 0.000 0.000 3/11700 30.0 2.149 3.043 1.386 0.000 0.000 0.000 3/11700 40.0 1.478 2.329 0.951 0.000 0.000 0.000 3/11700 50.0 1.136 1.939 0.729 0.000 0.000 0.000 3/11700 60.0 0.927 1.682 0.596 0.000 0.000 0.000 3/11700 70.0 0.785 1.496 0.505 0.000 0.000 0.000 3/11700 80.0 0.682 1.352 0.440 0.000 0.000 0.000 3/11700 90.0 0.604 1.236 0.391 0.000 0.000 0.000 3/11700 100.0 0.543 1.139 0.352 0.000 0.000 0.000 3/11700 110.0 0.493 1.056 0.320 0.000 0.000 0.000 3/11700 120.0 0.451 0.985 0.294 0.000 0.000 0.000 3/11700 130.0 0.417 0.923 0.272 0.000 0.000 0.000 3/11700 140.0 0.387 0.867 0.253 0.000 0.000 0.000 3/11700 150.0 0.361 0.818 0.237 0.000 0.000 0.000 3/11700 160.0 0.339 0.774 0.222 0.000 0.000 0.000 3/11700 170.0 0.319 0.735 0.209 0.000 0.000 0.000 3/11700 180.0 0.301 0.699 0.198 0.000 0.000 0.000 3/11700 190.0 0.285 0.666 0.188 0.000 0.000 0.000 3/11700 200.0 0.271 0.636 0.179 0.000 0.000 0.000 3/11700 210.0 0.258 0.609 0.170 0.000 0.000 0.000 3/11700 220.0 0.247 0.584 0.163 0.000 0.000 0.000 3/11700 230.0 0.236 0.560 0.156 0.000 0.000 0.000 3/11700 240.0 0.226 0.539 0.149 0.000 0.000 0.000 3/11700 250.0 0.217 0.519 0.144 0.000 0.000 0.000 3/11700 260.0 0.209 0.501 0.138 0.000 0.000 0.000 3/11700 270.0 0.201 0.483 0.133 0.000 0.000 0.000 3/11700 280.0 0.194 0.467 0.128 0.000 0.000 0.000 3/11700 290.0 0.188 0.452 0.124 0.000 0.000 0.000 3/11700 300.0 0.181 0.438 0.120 0.000 0.000 0.000 3/11700 310.0 0.176 0.424 0.116 0.000 0.000 0.000 3/11700 320.0 0.170 0.412 0.113 0.000 0.000 0.000 3/11700 330.0 0.165 0.400 0.109 0.000 0.000 0.000 3/11700 340.0 0.160 0.389 0.106 0.000 0.000 0.000 3/11700 350.0 0.156 0.378 0.103 0.000 0.000 0.000 3/11700 360.0 0.151 0.368 0.100 0.000 0.000 0.000 3/11700 370.0 0.147 0.358 0.098 0.000 0.000 0.000 3/11700 380.0 0.143 0.349 0.095 0.000 0.000 0.000 3/11700 390.0 0.140 0.341 0.093 0.000 0.000 0.000 3/11700 400.0 0.136 0.333 0.090 0.000 0.000 0.000 3/11700 410.0 0.133 0.325 0.088 0.000 0.000 0.000 3/11700 420.0 0.130 0.317 0.086 0.000 0.000 0.000 3/11700 430.0 0.127 0.310 0.084 0.000 0.000 0.000 3/11700 440.0 0.124 0.303 0.082 0.000 0.000 0.000 3/11700 450.0 0.121 0.297 0.080 0.000 0.000 0.000 3/11700 460.0 0.119 0.291 0.079 0.000 0.000 0.000 3/11700 470.0 0.116 0.285 0.077 0.000 0.000 0.000 3/11700 480.0 0.114 0.279 0.075 0.000 0.000 0.000 3/11700 490.0 0.111 0.273 0.074 0.000 0.000 0.000 3/11700 500.0 0.109 0.268 0.072 0.000 0.000 0.000 3/11700 510.0 0.107 0.263 0.071 0.000 0.000 0.000 3/11700 520.0 0.105 0.258 0.070 0.000 0.000 0.000 3/11700 530.0 0.103 0.253 0.068 0.000 0.000 0.000 3/11700 540.0 0.101 0.249 0.067 0.000 0.000 0.000 3/11700 550.0 0.099 0.244 0.066 0.000 0.000 0.000 3/11700 560.0 0.097 0.240 0.065 0.000 0.000 0.000 3/11700 570.0 0.096 0.236 0.064 0.000 0.000 0.000 3/11700 580.0 0.094 0.232 0.063 0.000 0.000 0.000 3/11700 590.0 0.092 0.228 0.061 0.000 0.000 0.000 3/11700 600.0 0.091 0.224 0.060 0.000 0.000 0.000 3/11700 610.0 0.089 0.221 0.059 0.000 0.000 0.000 3/11700 620.0 0.088 0.217 0.059 0.000 0.000 0.000 3/11700 630.0 0.087 0.214 0.058 0.000 0.000 0.000 3/11700 640.0 0.085 0.210 0.057 0.000 0.000 0.000 3/11700 650.0 0.084 0.207 0.056 0.000 0.000 0.000 3/11700 660.0 0.083 0.204 0.055 0.000 0.000 0.000 3/11700 670.0 0.081 0.201 0.054 0.000 0.000 0.000 3/11700 680.0 0.080 0.198 0.053 0.000 0.000 0.000 3/11700 690.0 0.079 0.195 0.053 0.000 0.000 0.000 3/11700 700.0 0.078 0.193 0.052 0.000 0.000 0.000 3/11700 710.0 0.077 0.190 0.051 0.000 0.000 0.000 3/11700 720.0 0.076 0.187 0.050 0.000 0.000 0.000 3/11700 730.0 0.075 0.185 0.050 0.000 0.000 0.000 3/11700 740.0 0.074 0.182 0.049 0.000 0.000 0.000 3/11700 750.0 0.073 0.180 0.048 0.000 0.000 0.000 3/11700 760.0 0.072 0.178 0.048 0.000 0.000 0.000 3/11700 770.0 0.071 0.175 0.047 0.000 0.000 0.000 3/11700 780.0 0.070 0.173 0.047 0.000 0.000 0.000 3/11700 790.0 0.069 0.171 0.046 0.000 0.000 0.000 3/11700 800.0 0.068 0.169 0.045 0.000 0.000 0.000 3/11700 810.0 0.067 0.167 0.045 0.000 0.000 0.000 3/11700 820.0 0.067 0.165 0.044 0.000 0.000 0.000 3/11700 830.0 0.066 0.163 0.044 0.000 0.000 0.000 3/11700 840.0 0.065 0.161 0.043 0.000 0.000 0.000 3/11700 850.0 0.064 0.159 0.043 0.000 0.000 0.000 3/11700 860.0 0.064 0.157 0.042 0.000 0.000 0.000 3/11700 870.0 0.063 0.155 0.042 0.000 0.000 0.000 3/11700 880.0 0.062 0.154 0.041 0.000 0.000 0.000 3/11700 890.0 0.061 0.152 0.041 0.000 0.000 0.000 3/11700 900.0 0.061 0.150 0.040 0.000 0.000 0.000 3/11700 910.0 0.060 0.149 0.040 0.000 0.000 0.000 3/11700 920.0 0.059 0.147 0.039 0.000 0.000 0.000 3/11700 930.0 0.059 0.146 0.039 0.000 0.000 0.000 3/11700 940.0 0.058 0.144 0.039 0.000 0.000 0.000 3/11700 950.0 0.058 0.142 0.038 0.000 0.000 0.000 3/11700 960.0 0.057 0.141 0.038 0.000 0.000 0.000 3/11700 970.0 0.056 0.140 0.037 0.000 0.000 0.000 3/11700 980.0 0.056 0.138 0.037 0.000 0.000 0.000 3/11700 990.0 0.055 0.137 0.037 0.000 0.000 0.000 3/11700 1000.0 0.055 0.135 0.036 0.000 0.000 0.000 3/11700 Thermal conductivity related properties were written into "kappa-m5133.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:13:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|