----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:25:19]------------------------- 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: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.497953369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.060321300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.119609620000000 Atomic positions (fractional): *1 Ge 0.53326103933839 0.75000000000000 0.97284521101750 72.640 2 Ge 0.46673896066161 0.25000000000000 0.02715478898250 72.640 3 Ge 0.03326103933839 0.75000000000000 0.52715478898250 72.640 4 Ge 0.96673896066161 0.25000000000000 0.47284521101750 72.640 *5 Ge 0.90285497171328 0.25000000000000 0.81824445252792 72.640 6 Ge 0.59714502828672 0.75000000000000 0.31824445252792 72.640 7 Ge 0.09714502828672 0.75000000000000 0.18175554747208 72.640 8 Ge 0.40285497171328 0.25000000000000 0.68175554747208 72.640 *9 Se 0.28186622450161 0.25000000000000 0.11866605548598 78.960 10 Se 0.21813377549839 0.75000000000000 0.61866605548598 78.960 11 Se 0.71813377549839 0.75000000000000 0.88133394451402 78.960 12 Se 0.78186622450161 0.25000000000000 0.38133394451402 78.960 *13 Se 0.49250322089119 0.75000000000000 0.53095016267147 78.960 14 Se 0.99250322089119 0.75000000000000 0.96904983732853 78.960 15 Se 0.00749677910881 0.25000000000000 0.03095016267148 78.960 16 Se 0.50749677910881 0.25000000000000 0.46904983732853 78.960 *17 Se 0.21965641651814 0.25000000000000 0.61316180853766 78.960 18 Se 0.28034358348186 0.75000000000000 0.11316180853766 78.960 19 Se 0.78034358348185 0.75000000000000 0.38683819146234 78.960 20 Se 0.71965641651815 0.25000000000000 0.88683819146234 78.960 *21 Se 0.44254407750407 0.03887620307256 0.82716716984845 78.960 22 Se 0.05745592249593 0.96112379692744 0.32716716984845 78.960 23 Se 0.55745592249593 0.53887620307256 0.17283283015155 78.960 24 Se 0.94254407750407 0.46112379692744 0.67283283015155 78.960 25 Se 0.55745592249593 0.96112379692744 0.17283283015155 78.960 26 Se 0.94254407750407 0.03887620307256 0.67283283015155 78.960 27 Se 0.44254407750407 0.46112379692744 0.82716716984845 78.960 28 Se 0.05745592249593 0.53887620307256 0.32716716984845 78.960 *29 Ba 0.17743467828195 0.49536825370993 0.87826730436188 137.327 30 Ba 0.32256532171805 0.50463174629007 0.37826730436188 137.327 31 Ba 0.82256532171804 0.99536825370993 0.12173269563812 137.327 32 Ba 0.67743467828196 0.00463174629007 0.62173269563812 137.327 33 Ba 0.82256532171804 0.50463174629007 0.12173269563812 137.327 34 Ba 0.67743467828196 0.49536825370993 0.62173269563812 137.327 35 Ba 0.17743467828195 0.00463174629007 0.87826730436188 137.327 36 Ba 0.32256532171805 0.99536825370993 0.37826730436188 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.497953369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.060321300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.119609620000000 Atomic positions (fractional): *1 Ge 0.53326103933839 0.75000000000000 0.97284521101750 72.640 > 1 2 Ge 0.46673896066161 0.25000000000000 0.02715478898250 72.640 > 2 3 Ge 0.03326103933839 0.75000000000000 0.52715478898250 72.640 > 3 4 Ge 0.96673896066161 0.25000000000000 0.47284521101750 72.640 > 4 *5 Ge 0.90285497171328 0.25000000000000 0.81824445252792 72.640 > 5 6 Ge 0.59714502828672 0.75000000000000 0.31824445252792 72.640 > 6 7 Ge 0.09714502828672 0.75000000000000 0.18175554747208 72.640 > 7 8 Ge 0.40285497171328 0.25000000000000 0.68175554747208 72.640 > 8 *9 Se 0.28186622450161 0.25000000000000 0.11866605548598 78.960 > 9 10 Se 0.21813377549839 0.75000000000000 0.61866605548598 78.960 > 10 11 Se 0.71813377549839 0.75000000000000 0.88133394451402 78.960 > 11 12 Se 0.78186622450161 0.25000000000000 0.38133394451402 78.960 > 12 *13 Se 0.49250322089119 0.75000000000000 0.53095016267147 78.960 > 13 14 Se 0.99250322089119 0.75000000000000 0.96904983732853 78.960 > 14 15 Se 0.00749677910881 0.25000000000000 0.03095016267148 78.960 > 15 16 Se 0.50749677910881 0.25000000000000 0.46904983732853 78.960 > 16 *17 Se 0.21965641651814 0.25000000000000 0.61316180853766 78.960 > 17 18 Se 0.28034358348186 0.75000000000000 0.11316180853766 78.960 > 18 19 Se 0.78034358348185 0.75000000000000 0.38683819146234 78.960 > 19 20 Se 0.71965641651815 0.25000000000000 0.88683819146234 78.960 > 20 *21 Se 0.44254407750407 0.03887620307256 0.82716716984845 78.960 > 21 22 Se 0.05745592249593 0.96112379692744 0.32716716984845 78.960 > 22 23 Se 0.55745592249593 0.53887620307256 0.17283283015155 78.960 > 23 24 Se 0.94254407750407 0.46112379692744 0.67283283015155 78.960 > 24 25 Se 0.55745592249593 0.96112379692744 0.17283283015155 78.960 > 25 26 Se 0.94254407750407 0.03887620307256 0.67283283015155 78.960 > 26 27 Se 0.44254407750407 0.46112379692744 0.82716716984845 78.960 > 27 28 Se 0.05745592249593 0.53887620307256 0.32716716984845 78.960 > 28 *29 Ba 0.17743467828195 0.49536825370993 0.87826730436188 137.327 > 29 30 Ba 0.32256532171805 0.50463174629007 0.37826730436188 137.327 > 30 31 Ba 0.82256532171804 0.99536825370993 0.12173269563812 137.327 > 31 32 Ba 0.67743467828196 0.00463174629007 0.62173269563812 137.327 > 32 33 Ba 0.82256532171804 0.50463174629007 0.12173269563812 137.327 > 33 34 Ba 0.67743467828196 0.49536825370993 0.62173269563812 137.327 > 34 35 Ba 0.17743467828195 0.00463174629007 0.87826730436188 137.327 > 35 36 Ba 0.32256532171805 0.99536825370993 0.37826730436188 137.327 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.497953369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 18.120642600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.239219240000001 Atomic positions (fractional): *1 Ge 0.53326103933839 0.37500000000000 0.48642260550875 72.640 > 1 2 Ge 0.53326103933839 0.87500000000000 0.48642260550875 72.640 > 1 3 Ge 0.53326103933839 0.37500000000000 0.98642260550875 72.640 > 1 4 Ge 0.53326103933839 0.87500000000000 0.98642260550875 72.640 > 1 5 Ge 0.46673896066161 0.12500000000000 0.01357739449125 72.640 > 2 6 Ge 0.46673896066161 0.62500000000000 0.01357739449125 72.640 > 2 7 Ge 0.46673896066161 0.12500000000000 0.51357739449125 72.640 > 2 8 Ge 0.46673896066161 0.62500000000000 0.51357739449125 72.640 > 2 9 Ge 0.03326103933839 0.37500000000000 0.26357739449125 72.640 > 3 10 Ge 0.03326103933839 0.87500000000000 0.26357739449125 72.640 > 3 11 Ge 0.03326103933839 0.37500000000000 0.76357739449125 72.640 > 3 12 Ge 0.03326103933839 0.87500000000000 0.76357739449125 72.640 > 3 13 Ge 0.96673896066161 0.12500000000000 0.23642260550875 72.640 > 4 14 Ge 0.96673896066161 0.62500000000000 0.23642260550875 72.640 > 4 15 Ge 0.96673896066161 0.12500000000000 0.73642260550875 72.640 > 4 16 Ge 0.96673896066161 0.62500000000000 0.73642260550875 72.640 > 4 *17 Ge 0.90285497171328 0.12500000000000 0.40912222626396 72.640 > 5 18 Ge 0.90285497171328 0.62500000000000 0.40912222626396 72.640 > 5 19 Ge 0.90285497171328 0.12500000000000 0.90912222626396 72.640 > 5 20 Ge 0.90285497171328 0.62500000000000 0.90912222626396 72.640 > 5 21 Ge 0.59714502828672 0.37500000000000 0.15912222626396 72.640 > 6 22 Ge 0.59714502828672 0.87500000000000 0.15912222626396 72.640 > 6 23 Ge 0.59714502828672 0.37500000000000 0.65912222626396 72.640 > 6 24 Ge 0.59714502828672 0.87500000000000 0.65912222626396 72.640 > 6 25 Ge 0.09714502828672 0.37500000000000 0.09087777373604 72.640 > 7 26 Ge 0.09714502828672 0.87500000000000 0.09087777373604 72.640 > 7 27 Ge 0.09714502828672 0.37500000000000 0.59087777373604 72.640 > 7 28 Ge 0.09714502828672 0.87500000000000 0.59087777373604 72.640 > 7 29 Ge 0.40285497171328 0.12500000000000 0.34087777373604 72.640 > 8 30 Ge 0.40285497171328 0.62500000000000 0.34087777373604 72.640 > 8 31 Ge 0.40285497171328 0.12500000000000 0.84087777373604 72.640 > 8 32 Ge 0.40285497171328 0.62500000000000 0.84087777373604 72.640 > 8 *33 Se 0.28186622450161 0.12500000000000 0.05933302774299 78.960 > 9 34 Se 0.28186622450161 0.62500000000000 0.05933302774299 78.960 > 9 35 Se 0.28186622450161 0.12500000000000 0.55933302774299 78.960 > 9 36 Se 0.28186622450161 0.62500000000000 0.55933302774299 78.960 > 9 37 Se 0.21813377549839 0.37500000000000 0.30933302774299 78.960 > 10 38 Se 0.21813377549839 0.87500000000000 0.30933302774299 78.960 > 10 39 Se 0.21813377549839 0.37500000000000 0.80933302774299 78.960 > 10 40 Se 0.21813377549839 0.87500000000000 0.80933302774299 78.960 > 10 41 Se 0.71813377549839 0.37500000000000 0.44066697225701 78.960 > 11 42 Se 0.71813377549839 0.87500000000000 0.44066697225701 78.960 > 11 43 Se 0.71813377549839 0.37500000000000 0.94066697225701 78.960 > 11 44 Se 0.71813377549839 0.87500000000000 0.94066697225701 78.960 > 11 45 Se 0.78186622450161 0.12500000000000 0.19066697225701 78.960 > 12 46 Se 0.78186622450161 0.62500000000000 0.19066697225701 78.960 > 12 47 Se 0.78186622450161 0.12500000000000 0.69066697225701 78.960 > 12 48 Se 0.78186622450161 0.62500000000000 0.69066697225701 78.960 > 12 *49 Se 0.49250322089119 0.37500000000000 0.26547508133574 78.960 > 13 50 Se 0.49250322089119 0.87500000000000 0.26547508133574 78.960 > 13 51 Se 0.49250322089119 0.37500000000000 0.76547508133574 78.960 > 13 52 Se 0.49250322089119 0.87500000000000 0.76547508133574 78.960 > 13 53 Se 0.99250322089119 0.37500000000000 0.48452491866426 78.960 > 14 54 Se 0.99250322089119 0.87500000000000 0.48452491866426 78.960 > 14 55 Se 0.99250322089119 0.37500000000000 0.98452491866426 78.960 > 14 56 Se 0.99250322089119 0.87500000000000 0.98452491866426 78.960 > 14 57 Se 0.00749677910881 0.12500000000000 0.01547508133574 78.960 > 15 58 Se 0.00749677910881 0.62500000000000 0.01547508133574 78.960 > 15 59 Se 0.00749677910881 0.12500000000000 0.51547508133574 78.960 > 15 60 Se 0.00749677910881 0.62500000000000 0.51547508133574 78.960 > 15 61 Se 0.50749677910881 0.12500000000000 0.23452491866426 78.960 > 16 62 Se 0.50749677910881 0.62500000000000 0.23452491866426 78.960 > 16 63 Se 0.50749677910881 0.12500000000000 0.73452491866426 78.960 > 16 64 Se 0.50749677910881 0.62500000000000 0.73452491866426 78.960 > 16 *65 Se 0.21965641651814 0.12500000000000 0.30658090426883 78.960 > 17 66 Se 0.21965641651814 0.62500000000000 0.30658090426883 78.960 > 17 67 Se 0.21965641651814 0.12500000000000 0.80658090426883 78.960 > 17 68 Se 0.21965641651814 0.62500000000000 0.80658090426883 78.960 > 17 69 Se 0.28034358348186 0.37500000000000 0.05658090426883 78.960 > 18 70 Se 0.28034358348186 0.87500000000000 0.05658090426883 78.960 > 18 71 Se 0.28034358348186 0.37500000000000 0.55658090426883 78.960 > 18 72 Se 0.28034358348186 0.87500000000000 0.55658090426883 78.960 > 18 73 Se 0.78034358348185 0.37500000000000 0.19341909573117 78.960 > 19 74 Se 0.78034358348185 0.87500000000000 0.19341909573117 78.960 > 19 75 Se 0.78034358348185 0.37500000000000 0.69341909573117 78.960 > 19 76 Se 0.78034358348185 0.87500000000000 0.69341909573117 78.960 > 19 77 Se 0.71965641651815 0.12500000000000 0.44341909573117 78.960 > 20 78 Se 0.71965641651815 0.62500000000000 0.44341909573117 78.960 > 20 79 Se 0.71965641651815 0.12500000000000 0.94341909573117 78.960 > 20 80 Se 0.71965641651815 0.62500000000000 0.94341909573117 78.960 > 20 *81 Se 0.44254407750407 0.01943810153628 0.41358358492422 78.960 > 21 82 Se 0.44254407750407 0.51943810153628 0.41358358492422 78.960 > 21 83 Se 0.44254407750407 0.01943810153628 0.91358358492422 78.960 > 21 84 Se 0.44254407750407 0.51943810153628 0.91358358492422 78.960 > 21 85 Se 0.05745592249593 0.48056189846372 0.16358358492422 78.960 > 22 86 Se 0.05745592249593 0.98056189846372 0.16358358492422 78.960 > 22 87 Se 0.05745592249593 0.48056189846372 0.66358358492422 78.960 > 22 88 Se 0.05745592249593 0.98056189846372 0.66358358492422 78.960 > 22 89 Se 0.55745592249593 0.26943810153628 0.08641641507578 78.960 > 23 90 Se 0.55745592249593 0.76943810153628 0.08641641507578 78.960 > 23 91 Se 0.55745592249593 0.26943810153628 0.58641641507578 78.960 > 23 92 Se 0.55745592249593 0.76943810153628 0.58641641507578 78.960 > 23 93 Se 0.94254407750407 0.23056189846372 0.33641641507578 78.960 > 24 94 Se 0.94254407750407 0.73056189846372 0.33641641507578 78.960 > 24 95 Se 0.94254407750407 0.23056189846372 0.83641641507578 78.960 > 24 96 Se 0.94254407750407 0.73056189846372 0.83641641507578 78.960 > 24 97 Se 0.55745592249593 0.48056189846372 0.08641641507578 78.960 > 25 98 Se 0.55745592249593 0.98056189846372 0.08641641507578 78.960 > 25 99 Se 0.55745592249593 0.48056189846372 0.58641641507578 78.960 > 25 100 Se 0.55745592249593 0.98056189846372 0.58641641507578 78.960 > 25 101 Se 0.94254407750407 0.01943810153628 0.33641641507578 78.960 > 26 102 Se 0.94254407750407 0.51943810153628 0.33641641507578 78.960 > 26 103 Se 0.94254407750407 0.01943810153628 0.83641641507578 78.960 > 26 104 Se 0.94254407750407 0.51943810153628 0.83641641507578 78.960 > 26 105 Se 0.44254407750407 0.23056189846372 0.41358358492422 78.960 > 27 106 Se 0.44254407750407 0.73056189846372 0.41358358492422 78.960 > 27 107 Se 0.44254407750407 0.23056189846372 0.91358358492422 78.960 > 27 108 Se 0.44254407750407 0.73056189846372 0.91358358492422 78.960 > 27 109 Se 0.05745592249593 0.26943810153628 0.16358358492422 78.960 > 28 110 Se 0.05745592249593 0.76943810153628 0.16358358492422 78.960 > 28 111 Se 0.05745592249593 0.26943810153628 0.66358358492422 78.960 > 28 112 Se 0.05745592249593 0.76943810153628 0.66358358492422 78.960 > 28 *113 Ba 0.17743467828195 0.24768412685497 0.43913365218094 137.327 > 29 114 Ba 0.17743467828195 0.74768412685497 0.43913365218094 137.327 > 29 115 Ba 0.17743467828195 0.24768412685497 0.93913365218094 137.327 > 29 116 Ba 0.17743467828195 0.74768412685497 0.93913365218094 137.327 > 29 117 Ba 0.32256532171805 0.25231587314503 0.18913365218094 137.327 > 30 118 Ba 0.32256532171805 0.75231587314503 0.18913365218094 137.327 > 30 119 Ba 0.32256532171805 0.25231587314503 0.68913365218094 137.327 > 30 120 Ba 0.32256532171805 0.75231587314503 0.68913365218094 137.327 > 30 121 Ba 0.82256532171804 0.49768412685497 0.06086634781906 137.327 > 31 122 Ba 0.82256532171804 0.99768412685497 0.06086634781906 137.327 > 31 123 Ba 0.82256532171804 0.49768412685497 0.56086634781906 137.327 > 31 124 Ba 0.82256532171804 0.99768412685497 0.56086634781906 137.327 > 31 125 Ba 0.67743467828196 0.00231587314503 0.31086634781906 137.327 > 32 126 Ba 0.67743467828196 0.50231587314503 0.31086634781906 137.327 > 32 127 Ba 0.67743467828196 0.00231587314503 0.81086634781906 137.327 > 32 128 Ba 0.67743467828196 0.50231587314503 0.81086634781906 137.327 > 32 129 Ba 0.82256532171804 0.25231587314503 0.06086634781906 137.327 > 33 130 Ba 0.82256532171804 0.75231587314503 0.06086634781906 137.327 > 33 131 Ba 0.82256532171804 0.25231587314503 0.56086634781906 137.327 > 33 132 Ba 0.82256532171804 0.75231587314503 0.56086634781906 137.327 > 33 133 Ba 0.67743467828196 0.24768412685497 0.31086634781906 137.327 > 34 134 Ba 0.67743467828196 0.74768412685497 0.31086634781906 137.327 > 34 135 Ba 0.67743467828196 0.24768412685497 0.81086634781906 137.327 > 34 136 Ba 0.67743467828196 0.74768412685497 0.81086634781906 137.327 > 34 137 Ba 0.17743467828195 0.00231587314503 0.43913365218094 137.327 > 35 138 Ba 0.17743467828195 0.50231587314503 0.43913365218094 137.327 > 35 139 Ba 0.17743467828195 0.00231587314503 0.93913365218094 137.327 > 35 140 Ba 0.17743467828195 0.50231587314503 0.93913365218094 137.327 > 35 141 Ba 0.32256532171805 0.49768412685497 0.18913365218094 137.327 > 36 142 Ba 0.32256532171805 0.99768412685497 0.18913365218094 137.327 > 36 143 Ba 0.32256532171805 0.49768412685497 0.68913365218094 137.327 > 36 144 Ba 0.32256532171805 0.99768412685497 0.68913365218094 137.327 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.5197297 0.0000000 0.0000000 0.0000000 9.0917448 0.0000000 0.0000000 0.0000000 7.9219479 -------------------------- Born effective charges -------------------------- 1 Ge 1.8573205 0.0000000 -0.1857930 0.0000000 1.8721395 0.0000000 -0.5768072 0.0000000 1.9969983 2 Ge 1.8573205 0.0000000 -0.1857930 0.0000000 1.8721395 0.0000000 -0.5768072 0.0000000 1.9969983 3 Ge 1.8573205 0.0000000 0.1857930 0.0000000 1.8721395 0.0000000 0.5768072 0.0000000 1.9969983 4 Ge 1.8573205 0.0000000 0.1857930 0.0000000 1.8721395 0.0000000 0.5768072 0.0000000 1.9969983 5 Ge 2.5531256 0.0000000 -0.1211009 0.0000000 1.4440619 0.0000000 0.0212805 0.0000000 3.2871299 6 Ge 2.5531256 0.0000000 0.1211009 0.0000000 1.4440619 0.0000000 -0.0212805 0.0000000 3.2871299 7 Ge 2.5531256 0.0000000 -0.1211009 0.0000000 1.4440619 0.0000000 0.0212805 0.0000000 3.2871299 8 Ge 2.5531256 0.0000000 0.1211009 0.0000000 1.4440619 0.0000000 -0.0212805 0.0000000 3.2871299 9 Se -2.9326898 0.0000000 0.4577232 0.0000000 -1.5428873 0.0000000 0.6206882 0.0000000 -2.1807748 10 Se -2.9326898 0.0000000 -0.4577232 0.0000000 -1.5428873 0.0000000 -0.6206882 0.0000000 -2.1807748 11 Se -2.9326898 0.0000000 0.4577232 0.0000000 -1.5428873 0.0000000 0.6206882 0.0000000 -2.1807748 12 Se -2.9326898 0.0000000 -0.4577232 0.0000000 -1.5428873 0.0000000 -0.6206882 0.0000000 -2.1807748 13 Se -1.5631069 0.0000000 0.1280829 0.0000000 -1.4246887 0.0000000 0.3190177 0.0000000 -2.1172502 14 Se -1.5631069 0.0000000 -0.1280829 0.0000000 -1.4246887 0.0000000 -0.3190177 0.0000000 -2.1172502 15 Se -1.5631069 0.0000000 -0.1280829 0.0000000 -1.4246887 0.0000000 -0.3190177 0.0000000 -2.1172502 16 Se -1.5631069 0.0000000 0.1280829 0.0000000 -1.4246887 0.0000000 0.3190177 0.0000000 -2.1172502 17 Se -2.1245712 0.0000000 0.3722027 0.0000000 -1.6694106 0.0000000 -0.1193358 0.0000000 -1.9281257 18 Se -2.1245712 0.0000000 -0.3722027 0.0000000 -1.6694106 0.0000000 0.1193358 0.0000000 -1.9281257 19 Se -2.1245712 0.0000000 0.3722027 0.0000000 -1.6694106 0.0000000 -0.1193358 0.0000000 -1.9281257 20 Se -2.1245712 0.0000000 -0.3722027 0.0000000 -1.6694106 0.0000000 0.1193358 0.0000000 -1.9281257 21 Se -1.5476173 0.2121869 -0.1888672 -0.1473245 -2.1047159 -0.3511530 -0.1014648 -0.2434082 -2.1643008 22 Se -1.5476173 0.2121869 0.1888672 -0.1473245 -2.1047159 0.3511530 0.1014648 0.2434082 -2.1643008 23 Se -1.5476173 -0.2121869 -0.1888672 0.1473245 -2.1047159 0.3511530 -0.1014648 0.2434082 -2.1643008 24 Se -1.5476173 -0.2121869 0.1888672 0.1473245 -2.1047159 -0.3511530 0.1014648 -0.2434082 -2.1643008 25 Se -1.5476173 0.2121869 -0.1888672 -0.1473245 -2.1047159 -0.3511530 -0.1014648 -0.2434082 -2.1643008 26 Se -1.5476173 0.2121869 0.1888672 -0.1473245 -2.1047159 0.3511530 0.1014648 0.2434082 -2.1643008 27 Se -1.5476173 -0.2121869 -0.1888672 0.1473245 -2.1047159 0.3511530 -0.1014648 0.2434082 -2.1643008 28 Se -1.5476173 -0.2121869 0.1888672 0.1473245 -2.1047159 -0.3511530 0.1014648 -0.2434082 -2.1643008 29 Ba 2.6525782 -0.7435970 -0.0548314 -0.2244421 2.7651085 0.3377644 0.0888140 0.2183819 2.6353121 30 Ba 2.6525782 -0.7435970 0.0548314 -0.2244421 2.7651085 -0.3377644 -0.0888140 -0.2183819 2.6353121 31 Ba 2.6525782 0.7435970 -0.0548314 0.2244421 2.7651085 -0.3377644 0.0888140 -0.2183819 2.6353121 32 Ba 2.6525782 0.7435970 0.0548314 0.2244421 2.7651085 0.3377644 -0.0888140 0.2183819 2.6353121 33 Ba 2.6525782 -0.7435970 -0.0548314 -0.2244421 2.7651085 0.3377644 0.0888140 0.2183819 2.6353121 34 Ba 2.6525782 -0.7435970 0.0548314 -0.2244421 2.7651085 -0.3377644 -0.0888140 -0.2183819 2.6353121 35 Ba 2.6525782 0.7435970 -0.0548314 0.2244421 2.7651085 -0.3377644 0.0888140 -0.2183819 2.6353121 36 Ba 2.6525782 0.7435970 0.0548314 0.2244421 2.7651085 0.3377644 -0.0888140 0.2183819 2.6353121 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 235 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 13), data: (748, 27) @ (27, 13) |-- (248, 235), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.129 Solver_block: 200 / 560 - Time: 0.960 Solver_block: 300 / 560 - Time: 2.076 Solver_block: 400 / 560 - Time: 2.332 Solver_block: 500 / 560 - Time: 0.956 Solver_block: 560 / 560 - Time: 0.704 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.392 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 235 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 13), data: (748, 27) @ (27, 13) |-- (248, 235), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:26:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:26:16]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.497953369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.060321300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.119609620000000 Atomic positions (fractional): 1 Ge 0.53326103933839 0.75000000000000 0.97284521101750 72.640 2 Ge 0.46673896066161 0.25000000000000 0.02715478898250 72.640 3 Ge 0.03326103933839 0.75000000000000 0.52715478898250 72.640 4 Ge 0.96673896066161 0.25000000000000 0.47284521101750 72.640 5 Ge 0.90285497171328 0.25000000000000 0.81824445252792 72.640 6 Ge 0.59714502828672 0.75000000000000 0.31824445252792 72.640 7 Ge 0.09714502828672 0.75000000000000 0.18175554747208 72.640 8 Ge 0.40285497171328 0.25000000000000 0.68175554747208 72.640 9 Se 0.28186622450161 0.25000000000000 0.11866605548598 78.960 10 Se 0.21813377549839 0.75000000000000 0.61866605548598 78.960 11 Se 0.71813377549839 0.75000000000000 0.88133394451402 78.960 12 Se 0.78186622450161 0.25000000000000 0.38133394451402 78.960 13 Se 0.49250322089119 0.75000000000000 0.53095016267147 78.960 14 Se 0.99250322089119 0.75000000000000 0.96904983732853 78.960 15 Se 0.00749677910881 0.25000000000000 0.03095016267148 78.960 16 Se 0.50749677910881 0.25000000000000 0.46904983732853 78.960 17 Se 0.21965641651814 0.25000000000000 0.61316180853766 78.960 18 Se 0.28034358348186 0.75000000000000 0.11316180853766 78.960 19 Se 0.78034358348185 0.75000000000000 0.38683819146234 78.960 20 Se 0.71965641651815 0.25000000000000 0.88683819146234 78.960 21 Se 0.44254407750407 0.03887620307256 0.82716716984845 78.960 22 Se 0.05745592249593 0.96112379692744 0.32716716984845 78.960 23 Se 0.55745592249593 0.53887620307256 0.17283283015155 78.960 24 Se 0.94254407750407 0.46112379692744 0.67283283015155 78.960 25 Se 0.55745592249593 0.96112379692744 0.17283283015155 78.960 26 Se 0.94254407750407 0.03887620307256 0.67283283015155 78.960 27 Se 0.44254407750407 0.46112379692744 0.82716716984845 78.960 28 Se 0.05745592249593 0.53887620307256 0.32716716984845 78.960 29 Ba 0.17743467828195 0.49536825370993 0.87826730436188 137.327 30 Ba 0.32256532171805 0.50463174629007 0.37826730436188 137.327 31 Ba 0.82256532171804 0.99536825370993 0.12173269563812 137.327 32 Ba 0.67743467828196 0.00463174629007 0.62173269563812 137.327 33 Ba 0.82256532171804 0.50463174629007 0.12173269563812 137.327 34 Ba 0.67743467828196 0.49536825370993 0.62173269563812 137.327 35 Ba 0.17743467828195 0.00463174629007 0.87826730436188 137.327 36 Ba 0.32256532171805 0.99536825370993 0.37826730436188 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.497953369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 18.120642600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.239219240000001 Atomic positions (fractional): 1 Ge 0.53326103933839 0.37500000000000 0.48642260550875 72.640 > 1 2 Ge 0.53326103933839 0.87500000000000 0.48642260550875 72.640 > 1 3 Ge 0.53326103933839 0.37500000000000 0.98642260550875 72.640 > 1 4 Ge 0.53326103933839 0.87500000000000 0.98642260550875 72.640 > 1 5 Ge 0.46673896066161 0.12500000000000 0.01357739449125 72.640 > 5 6 Ge 0.46673896066161 0.62500000000000 0.01357739449125 72.640 > 5 7 Ge 0.46673896066161 0.12500000000000 0.51357739449125 72.640 > 5 8 Ge 0.46673896066161 0.62500000000000 0.51357739449125 72.640 > 5 9 Ge 0.03326103933839 0.37500000000000 0.26357739449125 72.640 > 9 10 Ge 0.03326103933839 0.87500000000000 0.26357739449125 72.640 > 9 11 Ge 0.03326103933839 0.37500000000000 0.76357739449125 72.640 > 9 12 Ge 0.03326103933839 0.87500000000000 0.76357739449125 72.640 > 9 13 Ge 0.96673896066161 0.12500000000000 0.23642260550875 72.640 > 13 14 Ge 0.96673896066161 0.62500000000000 0.23642260550875 72.640 > 13 15 Ge 0.96673896066161 0.12500000000000 0.73642260550875 72.640 > 13 16 Ge 0.96673896066161 0.62500000000000 0.73642260550875 72.640 > 13 17 Ge 0.90285497171328 0.12500000000000 0.40912222626396 72.640 > 17 18 Ge 0.90285497171328 0.62500000000000 0.40912222626396 72.640 > 17 19 Ge 0.90285497171328 0.12500000000000 0.90912222626396 72.640 > 17 20 Ge 0.90285497171328 0.62500000000000 0.90912222626396 72.640 > 17 21 Ge 0.59714502828672 0.37500000000000 0.15912222626396 72.640 > 21 22 Ge 0.59714502828672 0.87500000000000 0.15912222626396 72.640 > 21 23 Ge 0.59714502828672 0.37500000000000 0.65912222626396 72.640 > 21 24 Ge 0.59714502828672 0.87500000000000 0.65912222626396 72.640 > 21 25 Ge 0.09714502828672 0.37500000000000 0.09087777373604 72.640 > 25 26 Ge 0.09714502828672 0.87500000000000 0.09087777373604 72.640 > 25 27 Ge 0.09714502828672 0.37500000000000 0.59087777373604 72.640 > 25 28 Ge 0.09714502828672 0.87500000000000 0.59087777373604 72.640 > 25 29 Ge 0.40285497171328 0.12500000000000 0.34087777373604 72.640 > 29 30 Ge 0.40285497171328 0.62500000000000 0.34087777373604 72.640 > 29 31 Ge 0.40285497171328 0.12500000000000 0.84087777373604 72.640 > 29 32 Ge 0.40285497171328 0.62500000000000 0.84087777373604 72.640 > 29 33 Se 0.28186622450161 0.12500000000000 0.05933302774299 78.960 > 33 34 Se 0.28186622450161 0.62500000000000 0.05933302774299 78.960 > 33 35 Se 0.28186622450161 0.12500000000000 0.55933302774299 78.960 > 33 36 Se 0.28186622450161 0.62500000000000 0.55933302774299 78.960 > 33 37 Se 0.21813377549839 0.37500000000000 0.30933302774299 78.960 > 37 38 Se 0.21813377549839 0.87500000000000 0.30933302774299 78.960 > 37 39 Se 0.21813377549839 0.37500000000000 0.80933302774299 78.960 > 37 40 Se 0.21813377549839 0.87500000000000 0.80933302774299 78.960 > 37 41 Se 0.71813377549839 0.37500000000000 0.44066697225701 78.960 > 41 42 Se 0.71813377549839 0.87500000000000 0.44066697225701 78.960 > 41 43 Se 0.71813377549839 0.37500000000000 0.94066697225701 78.960 > 41 44 Se 0.71813377549839 0.87500000000000 0.94066697225701 78.960 > 41 45 Se 0.78186622450161 0.12500000000000 0.19066697225701 78.960 > 45 46 Se 0.78186622450161 0.62500000000000 0.19066697225701 78.960 > 45 47 Se 0.78186622450161 0.12500000000000 0.69066697225701 78.960 > 45 48 Se 0.78186622450161 0.62500000000000 0.69066697225701 78.960 > 45 49 Se 0.49250322089119 0.37500000000000 0.26547508133574 78.960 > 49 50 Se 0.49250322089119 0.87500000000000 0.26547508133574 78.960 > 49 51 Se 0.49250322089119 0.37500000000000 0.76547508133574 78.960 > 49 52 Se 0.49250322089119 0.87500000000000 0.76547508133574 78.960 > 49 53 Se 0.99250322089119 0.37500000000000 0.48452491866426 78.960 > 53 54 Se 0.99250322089119 0.87500000000000 0.48452491866426 78.960 > 53 55 Se 0.99250322089119 0.37500000000000 0.98452491866426 78.960 > 53 56 Se 0.99250322089119 0.87500000000000 0.98452491866426 78.960 > 53 57 Se 0.00749677910881 0.12500000000000 0.01547508133574 78.960 > 57 58 Se 0.00749677910881 0.62500000000000 0.01547508133574 78.960 > 57 59 Se 0.00749677910881 0.12500000000000 0.51547508133574 78.960 > 57 60 Se 0.00749677910881 0.62500000000000 0.51547508133574 78.960 > 57 61 Se 0.50749677910881 0.12500000000000 0.23452491866426 78.960 > 61 62 Se 0.50749677910881 0.62500000000000 0.23452491866426 78.960 > 61 63 Se 0.50749677910881 0.12500000000000 0.73452491866426 78.960 > 61 64 Se 0.50749677910881 0.62500000000000 0.73452491866426 78.960 > 61 65 Se 0.21965641651814 0.12500000000000 0.30658090426883 78.960 > 65 66 Se 0.21965641651814 0.62500000000000 0.30658090426883 78.960 > 65 67 Se 0.21965641651814 0.12500000000000 0.80658090426883 78.960 > 65 68 Se 0.21965641651814 0.62500000000000 0.80658090426883 78.960 > 65 69 Se 0.28034358348186 0.37500000000000 0.05658090426883 78.960 > 69 70 Se 0.28034358348186 0.87500000000000 0.05658090426883 78.960 > 69 71 Se 0.28034358348186 0.37500000000000 0.55658090426883 78.960 > 69 72 Se 0.28034358348186 0.87500000000000 0.55658090426883 78.960 > 69 73 Se 0.78034358348185 0.37500000000000 0.19341909573117 78.960 > 73 74 Se 0.78034358348185 0.87500000000000 0.19341909573117 78.960 > 73 75 Se 0.78034358348185 0.37500000000000 0.69341909573117 78.960 > 73 76 Se 0.78034358348185 0.87500000000000 0.69341909573117 78.960 > 73 77 Se 0.71965641651815 0.12500000000000 0.44341909573117 78.960 > 77 78 Se 0.71965641651815 0.62500000000000 0.44341909573117 78.960 > 77 79 Se 0.71965641651815 0.12500000000000 0.94341909573117 78.960 > 77 80 Se 0.71965641651815 0.62500000000000 0.94341909573117 78.960 > 77 81 Se 0.44254407750407 0.01943810153628 0.41358358492422 78.960 > 81 82 Se 0.44254407750407 0.51943810153628 0.41358358492422 78.960 > 81 83 Se 0.44254407750407 0.01943810153628 0.91358358492422 78.960 > 81 84 Se 0.44254407750407 0.51943810153628 0.91358358492422 78.960 > 81 85 Se 0.05745592249593 0.48056189846372 0.16358358492422 78.960 > 85 86 Se 0.05745592249593 0.98056189846372 0.16358358492422 78.960 > 85 87 Se 0.05745592249593 0.48056189846372 0.66358358492422 78.960 > 85 88 Se 0.05745592249593 0.98056189846372 0.66358358492422 78.960 > 85 89 Se 0.55745592249593 0.26943810153628 0.08641641507578 78.960 > 89 90 Se 0.55745592249593 0.76943810153628 0.08641641507578 78.960 > 89 91 Se 0.55745592249593 0.26943810153628 0.58641641507578 78.960 > 89 92 Se 0.55745592249593 0.76943810153628 0.58641641507578 78.960 > 89 93 Se 0.94254407750407 0.23056189846372 0.33641641507578 78.960 > 93 94 Se 0.94254407750407 0.73056189846372 0.33641641507578 78.960 > 93 95 Se 0.94254407750407 0.23056189846372 0.83641641507578 78.960 > 93 96 Se 0.94254407750407 0.73056189846372 0.83641641507578 78.960 > 93 97 Se 0.55745592249593 0.48056189846372 0.08641641507578 78.960 > 97 98 Se 0.55745592249593 0.98056189846372 0.08641641507578 78.960 > 97 99 Se 0.55745592249593 0.48056189846372 0.58641641507578 78.960 > 97 100 Se 0.55745592249593 0.98056189846372 0.58641641507578 78.960 > 97 101 Se 0.94254407750407 0.01943810153628 0.33641641507578 78.960 > 101 102 Se 0.94254407750407 0.51943810153628 0.33641641507578 78.960 > 101 103 Se 0.94254407750407 0.01943810153628 0.83641641507578 78.960 > 101 104 Se 0.94254407750407 0.51943810153628 0.83641641507578 78.960 > 101 105 Se 0.44254407750407 0.23056189846372 0.41358358492422 78.960 > 105 106 Se 0.44254407750407 0.73056189846372 0.41358358492422 78.960 > 105 107 Se 0.44254407750407 0.23056189846372 0.91358358492422 78.960 > 105 108 Se 0.44254407750407 0.73056189846372 0.91358358492422 78.960 > 105 109 Se 0.05745592249593 0.26943810153628 0.16358358492422 78.960 > 109 110 Se 0.05745592249593 0.76943810153628 0.16358358492422 78.960 > 109 111 Se 0.05745592249593 0.26943810153628 0.66358358492422 78.960 > 109 112 Se 0.05745592249593 0.76943810153628 0.66358358492422 78.960 > 109 113 Ba 0.17743467828195 0.24768412685497 0.43913365218094 137.327 > 113 114 Ba 0.17743467828195 0.74768412685497 0.43913365218094 137.327 > 113 115 Ba 0.17743467828195 0.24768412685497 0.93913365218094 137.327 > 113 116 Ba 0.17743467828195 0.74768412685497 0.93913365218094 137.327 > 113 117 Ba 0.32256532171805 0.25231587314503 0.18913365218094 137.327 > 117 118 Ba 0.32256532171805 0.75231587314503 0.18913365218094 137.327 > 117 119 Ba 0.32256532171805 0.25231587314503 0.68913365218094 137.327 > 117 120 Ba 0.32256532171805 0.75231587314503 0.68913365218094 137.327 > 117 121 Ba 0.82256532171804 0.49768412685497 0.06086634781906 137.327 > 121 122 Ba 0.82256532171804 0.99768412685497 0.06086634781906 137.327 > 121 123 Ba 0.82256532171804 0.49768412685497 0.56086634781906 137.327 > 121 124 Ba 0.82256532171804 0.99768412685497 0.56086634781906 137.327 > 121 125 Ba 0.67743467828196 0.00231587314503 0.31086634781906 137.327 > 125 126 Ba 0.67743467828196 0.50231587314503 0.31086634781906 137.327 > 125 127 Ba 0.67743467828196 0.00231587314503 0.81086634781906 137.327 > 125 128 Ba 0.67743467828196 0.50231587314503 0.81086634781906 137.327 > 125 129 Ba 0.82256532171804 0.25231587314503 0.06086634781906 137.327 > 129 130 Ba 0.82256532171804 0.75231587314503 0.06086634781906 137.327 > 129 131 Ba 0.82256532171804 0.25231587314503 0.56086634781906 137.327 > 129 132 Ba 0.82256532171804 0.75231587314503 0.56086634781906 137.327 > 129 133 Ba 0.67743467828196 0.24768412685497 0.31086634781906 137.327 > 133 134 Ba 0.67743467828196 0.74768412685497 0.31086634781906 137.327 > 133 135 Ba 0.67743467828196 0.24768412685497 0.81086634781906 137.327 > 133 136 Ba 0.67743467828196 0.74768412685497 0.81086634781906 137.327 > 133 137 Ba 0.17743467828195 0.00231587314503 0.43913365218094 137.327 > 137 138 Ba 0.17743467828195 0.50231587314503 0.43913365218094 137.327 > 137 139 Ba 0.17743467828195 0.00231587314503 0.93913365218094 137.327 > 137 140 Ba 0.17743467828195 0.50231587314503 0.93913365218094 137.327 > 137 141 Ba 0.32256532171805 0.49768412685497 0.18913365218094 137.327 > 141 142 Ba 0.32256532171805 0.99768412685497 0.18913365218094 137.327 > 141 143 Ba 0.32256532171805 0.49768412685497 0.68913365218094 137.327 > 141 144 Ba 0.32256532171805 0.99768412685497 0.68913365218094 137.327 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.5197297 0.0000000 0.0000000 0.0000000 9.0917448 0.0000000 0.0000000 0.0000000 7.9219479 -------------------------- Born effective charges -------------------------- 1 Ge 1.8573205 0.0000000 -0.1857930 0.0000000 1.8721395 0.0000000 -0.5768072 0.0000000 1.9969983 2 Ge 1.8573205 0.0000000 -0.1857930 0.0000000 1.8721395 0.0000000 -0.5768072 0.0000000 1.9969983 3 Ge 1.8573205 0.0000000 0.1857930 0.0000000 1.8721395 0.0000000 0.5768072 0.0000000 1.9969983 4 Ge 1.8573205 0.0000000 0.1857930 0.0000000 1.8721395 0.0000000 0.5768072 0.0000000 1.9969983 5 Ge 2.5531256 0.0000000 -0.1211009 0.0000000 1.4440619 0.0000000 0.0212805 0.0000000 3.2871299 6 Ge 2.5531256 0.0000000 0.1211009 0.0000000 1.4440619 0.0000000 -0.0212805 0.0000000 3.2871299 7 Ge 2.5531256 0.0000000 -0.1211009 0.0000000 1.4440619 0.0000000 0.0212805 0.0000000 3.2871299 8 Ge 2.5531256 0.0000000 0.1211009 0.0000000 1.4440619 0.0000000 -0.0212805 0.0000000 3.2871299 9 Se -2.9326898 0.0000000 0.4577232 0.0000000 -1.5428873 0.0000000 0.6206882 0.0000000 -2.1807748 10 Se -2.9326898 0.0000000 -0.4577232 0.0000000 -1.5428873 0.0000000 -0.6206882 0.0000000 -2.1807748 11 Se -2.9326898 0.0000000 0.4577232 0.0000000 -1.5428873 0.0000000 0.6206882 0.0000000 -2.1807748 12 Se -2.9326898 0.0000000 -0.4577232 0.0000000 -1.5428873 0.0000000 -0.6206882 0.0000000 -2.1807748 13 Se -1.5631069 0.0000000 0.1280829 0.0000000 -1.4246887 0.0000000 0.3190177 0.0000000 -2.1172502 14 Se -1.5631069 0.0000000 -0.1280829 0.0000000 -1.4246887 0.0000000 -0.3190177 0.0000000 -2.1172502 15 Se -1.5631069 0.0000000 -0.1280829 0.0000000 -1.4246887 0.0000000 -0.3190177 0.0000000 -2.1172502 16 Se -1.5631069 0.0000000 0.1280829 0.0000000 -1.4246887 0.0000000 0.3190177 0.0000000 -2.1172502 17 Se -2.1245712 0.0000000 0.3722027 0.0000000 -1.6694106 0.0000000 -0.1193358 0.0000000 -1.9281257 18 Se -2.1245712 0.0000000 -0.3722027 0.0000000 -1.6694106 0.0000000 0.1193358 0.0000000 -1.9281257 19 Se -2.1245712 0.0000000 0.3722027 0.0000000 -1.6694106 0.0000000 -0.1193358 0.0000000 -1.9281257 20 Se -2.1245712 0.0000000 -0.3722027 0.0000000 -1.6694106 0.0000000 0.1193358 0.0000000 -1.9281257 21 Se -1.5476173 0.2121869 -0.1888672 -0.1473245 -2.1047159 -0.3511530 -0.1014648 -0.2434082 -2.1643008 22 Se -1.5476173 0.2121869 0.1888672 -0.1473245 -2.1047159 0.3511530 0.1014648 0.2434082 -2.1643008 23 Se -1.5476173 -0.2121869 -0.1888672 0.1473245 -2.1047159 0.3511530 -0.1014648 0.2434082 -2.1643008 24 Se -1.5476173 -0.2121869 0.1888672 0.1473245 -2.1047159 -0.3511530 0.1014648 -0.2434082 -2.1643008 25 Se -1.5476173 0.2121869 -0.1888672 -0.1473245 -2.1047159 -0.3511530 -0.1014648 -0.2434082 -2.1643008 26 Se -1.5476173 0.2121869 0.1888672 -0.1473245 -2.1047159 0.3511530 0.1014648 0.2434082 -2.1643008 27 Se -1.5476173 -0.2121869 -0.1888672 0.1473245 -2.1047159 0.3511530 -0.1014648 0.2434082 -2.1643008 28 Se -1.5476173 -0.2121869 0.1888672 0.1473245 -2.1047159 -0.3511530 0.1014648 -0.2434082 -2.1643008 29 Ba 2.6525782 -0.7435970 -0.0548314 -0.2244421 2.7651085 0.3377644 0.0888140 0.2183819 2.6353121 30 Ba 2.6525782 -0.7435970 0.0548314 -0.2244421 2.7651085 -0.3377644 -0.0888140 -0.2183819 2.6353121 31 Ba 2.6525782 0.7435970 -0.0548314 0.2244421 2.7651085 -0.3377644 0.0888140 -0.2183819 2.6353121 32 Ba 2.6525782 0.7435970 0.0548314 0.2244421 2.7651085 0.3377644 -0.0888140 0.2183819 2.6353121 33 Ba 2.6525782 -0.7435970 -0.0548314 -0.2244421 2.7651085 0.3377644 0.0888140 0.2183819 2.6353121 34 Ba 2.6525782 -0.7435970 0.0548314 -0.2244421 2.7651085 -0.3377644 -0.0888140 -0.2183819 2.6353121 35 Ba 2.6525782 0.7435970 -0.0548314 0.2244421 2.7651085 -0.3377644 0.0888140 -0.2183819 2.6353121 36 Ba 2.6525782 0.7435970 0.0548314 0.2244421 2.7651085 0.3377644 -0.0888140 0.2183819 2.6353121 ---------------------------------------------------------------------------- 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[ 17, 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[ 33, 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[ 65, 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[ 81, 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[ 113, 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: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) 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 04:26:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:26:59]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.497953369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.060321300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.119609620000000 Atomic positions (fractional): 1 Ge 0.53326103933839 0.75000000000000 0.97284521101750 72.640 2 Ge 0.46673896066161 0.25000000000000 0.02715478898250 72.640 3 Ge 0.03326103933839 0.75000000000000 0.52715478898250 72.640 4 Ge 0.96673896066161 0.25000000000000 0.47284521101750 72.640 5 Ge 0.90285497171328 0.25000000000000 0.81824445252792 72.640 6 Ge 0.59714502828672 0.75000000000000 0.31824445252792 72.640 7 Ge 0.09714502828672 0.75000000000000 0.18175554747208 72.640 8 Ge 0.40285497171328 0.25000000000000 0.68175554747208 72.640 9 Se 0.28186622450161 0.25000000000000 0.11866605548598 78.960 10 Se 0.21813377549839 0.75000000000000 0.61866605548598 78.960 11 Se 0.71813377549839 0.75000000000000 0.88133394451402 78.960 12 Se 0.78186622450161 0.25000000000000 0.38133394451402 78.960 13 Se 0.49250322089119 0.75000000000000 0.53095016267147 78.960 14 Se 0.99250322089119 0.75000000000000 0.96904983732853 78.960 15 Se 0.00749677910881 0.25000000000000 0.03095016267148 78.960 16 Se 0.50749677910881 0.25000000000000 0.46904983732853 78.960 17 Se 0.21965641651814 0.25000000000000 0.61316180853766 78.960 18 Se 0.28034358348186 0.75000000000000 0.11316180853766 78.960 19 Se 0.78034358348185 0.75000000000000 0.38683819146234 78.960 20 Se 0.71965641651815 0.25000000000000 0.88683819146234 78.960 21 Se 0.44254407750407 0.03887620307256 0.82716716984845 78.960 22 Se 0.05745592249593 0.96112379692744 0.32716716984845 78.960 23 Se 0.55745592249593 0.53887620307256 0.17283283015155 78.960 24 Se 0.94254407750407 0.46112379692744 0.67283283015155 78.960 25 Se 0.55745592249593 0.96112379692744 0.17283283015155 78.960 26 Se 0.94254407750407 0.03887620307256 0.67283283015155 78.960 27 Se 0.44254407750407 0.46112379692744 0.82716716984845 78.960 28 Se 0.05745592249593 0.53887620307256 0.32716716984845 78.960 29 Ba 0.17743467828195 0.49536825370993 0.87826730436188 137.327 30 Ba 0.32256532171805 0.50463174629007 0.37826730436188 137.327 31 Ba 0.82256532171804 0.99536825370993 0.12173269563812 137.327 32 Ba 0.67743467828196 0.00463174629007 0.62173269563812 137.327 33 Ba 0.82256532171804 0.50463174629007 0.12173269563812 137.327 34 Ba 0.67743467828196 0.49536825370993 0.62173269563812 137.327 35 Ba 0.17743467828195 0.00463174629007 0.87826730436188 137.327 36 Ba 0.32256532171805 0.99536825370993 0.37826730436188 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.497953369999998 0.000000000000000 0.000000000000000 b 0.000000000000000 18.120642600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.239219240000001 Atomic positions (fractional): 1 Ge 0.53326103933839 0.37500000000000 0.48642260550875 72.640 > 1 2 Ge 0.53326103933839 0.87500000000000 0.48642260550875 72.640 > 1 3 Ge 0.53326103933839 0.37500000000000 0.98642260550875 72.640 > 1 4 Ge 0.53326103933839 0.87500000000000 0.98642260550875 72.640 > 1 5 Ge 0.46673896066161 0.12500000000000 0.01357739449125 72.640 > 5 6 Ge 0.46673896066161 0.62500000000000 0.01357739449125 72.640 > 5 7 Ge 0.46673896066161 0.12500000000000 0.51357739449125 72.640 > 5 8 Ge 0.46673896066161 0.62500000000000 0.51357739449125 72.640 > 5 9 Ge 0.03326103933839 0.37500000000000 0.26357739449125 72.640 > 9 10 Ge 0.03326103933839 0.87500000000000 0.26357739449125 72.640 > 9 11 Ge 0.03326103933839 0.37500000000000 0.76357739449125 72.640 > 9 12 Ge 0.03326103933839 0.87500000000000 0.76357739449125 72.640 > 9 13 Ge 0.96673896066161 0.12500000000000 0.23642260550875 72.640 > 13 14 Ge 0.96673896066161 0.62500000000000 0.23642260550875 72.640 > 13 15 Ge 0.96673896066161 0.12500000000000 0.73642260550875 72.640 > 13 16 Ge 0.96673896066161 0.62500000000000 0.73642260550875 72.640 > 13 17 Ge 0.90285497171328 0.12500000000000 0.40912222626396 72.640 > 17 18 Ge 0.90285497171328 0.62500000000000 0.40912222626396 72.640 > 17 19 Ge 0.90285497171328 0.12500000000000 0.90912222626396 72.640 > 17 20 Ge 0.90285497171328 0.62500000000000 0.90912222626396 72.640 > 17 21 Ge 0.59714502828672 0.37500000000000 0.15912222626396 72.640 > 21 22 Ge 0.59714502828672 0.87500000000000 0.15912222626396 72.640 > 21 23 Ge 0.59714502828672 0.37500000000000 0.65912222626396 72.640 > 21 24 Ge 0.59714502828672 0.87500000000000 0.65912222626396 72.640 > 21 25 Ge 0.09714502828672 0.37500000000000 0.09087777373604 72.640 > 25 26 Ge 0.09714502828672 0.87500000000000 0.09087777373604 72.640 > 25 27 Ge 0.09714502828672 0.37500000000000 0.59087777373604 72.640 > 25 28 Ge 0.09714502828672 0.87500000000000 0.59087777373604 72.640 > 25 29 Ge 0.40285497171328 0.12500000000000 0.34087777373604 72.640 > 29 30 Ge 0.40285497171328 0.62500000000000 0.34087777373604 72.640 > 29 31 Ge 0.40285497171328 0.12500000000000 0.84087777373604 72.640 > 29 32 Ge 0.40285497171328 0.62500000000000 0.84087777373604 72.640 > 29 33 Se 0.28186622450161 0.12500000000000 0.05933302774299 78.960 > 33 34 Se 0.28186622450161 0.62500000000000 0.05933302774299 78.960 > 33 35 Se 0.28186622450161 0.12500000000000 0.55933302774299 78.960 > 33 36 Se 0.28186622450161 0.62500000000000 0.55933302774299 78.960 > 33 37 Se 0.21813377549839 0.37500000000000 0.30933302774299 78.960 > 37 38 Se 0.21813377549839 0.87500000000000 0.30933302774299 78.960 > 37 39 Se 0.21813377549839 0.37500000000000 0.80933302774299 78.960 > 37 40 Se 0.21813377549839 0.87500000000000 0.80933302774299 78.960 > 37 41 Se 0.71813377549839 0.37500000000000 0.44066697225701 78.960 > 41 42 Se 0.71813377549839 0.87500000000000 0.44066697225701 78.960 > 41 43 Se 0.71813377549839 0.37500000000000 0.94066697225701 78.960 > 41 44 Se 0.71813377549839 0.87500000000000 0.94066697225701 78.960 > 41 45 Se 0.78186622450161 0.12500000000000 0.19066697225701 78.960 > 45 46 Se 0.78186622450161 0.62500000000000 0.19066697225701 78.960 > 45 47 Se 0.78186622450161 0.12500000000000 0.69066697225701 78.960 > 45 48 Se 0.78186622450161 0.62500000000000 0.69066697225701 78.960 > 45 49 Se 0.49250322089119 0.37500000000000 0.26547508133574 78.960 > 49 50 Se 0.49250322089119 0.87500000000000 0.26547508133574 78.960 > 49 51 Se 0.49250322089119 0.37500000000000 0.76547508133574 78.960 > 49 52 Se 0.49250322089119 0.87500000000000 0.76547508133574 78.960 > 49 53 Se 0.99250322089119 0.37500000000000 0.48452491866426 78.960 > 53 54 Se 0.99250322089119 0.87500000000000 0.48452491866426 78.960 > 53 55 Se 0.99250322089119 0.37500000000000 0.98452491866426 78.960 > 53 56 Se 0.99250322089119 0.87500000000000 0.98452491866426 78.960 > 53 57 Se 0.00749677910881 0.12500000000000 0.01547508133574 78.960 > 57 58 Se 0.00749677910881 0.62500000000000 0.01547508133574 78.960 > 57 59 Se 0.00749677910881 0.12500000000000 0.51547508133574 78.960 > 57 60 Se 0.00749677910881 0.62500000000000 0.51547508133574 78.960 > 57 61 Se 0.50749677910881 0.12500000000000 0.23452491866426 78.960 > 61 62 Se 0.50749677910881 0.62500000000000 0.23452491866426 78.960 > 61 63 Se 0.50749677910881 0.12500000000000 0.73452491866426 78.960 > 61 64 Se 0.50749677910881 0.62500000000000 0.73452491866426 78.960 > 61 65 Se 0.21965641651814 0.12500000000000 0.30658090426883 78.960 > 65 66 Se 0.21965641651814 0.62500000000000 0.30658090426883 78.960 > 65 67 Se 0.21965641651814 0.12500000000000 0.80658090426883 78.960 > 65 68 Se 0.21965641651814 0.62500000000000 0.80658090426883 78.960 > 65 69 Se 0.28034358348186 0.37500000000000 0.05658090426883 78.960 > 69 70 Se 0.28034358348186 0.87500000000000 0.05658090426883 78.960 > 69 71 Se 0.28034358348186 0.37500000000000 0.55658090426883 78.960 > 69 72 Se 0.28034358348186 0.87500000000000 0.55658090426883 78.960 > 69 73 Se 0.78034358348185 0.37500000000000 0.19341909573117 78.960 > 73 74 Se 0.78034358348185 0.87500000000000 0.19341909573117 78.960 > 73 75 Se 0.78034358348185 0.37500000000000 0.69341909573117 78.960 > 73 76 Se 0.78034358348185 0.87500000000000 0.69341909573117 78.960 > 73 77 Se 0.71965641651815 0.12500000000000 0.44341909573117 78.960 > 77 78 Se 0.71965641651815 0.62500000000000 0.44341909573117 78.960 > 77 79 Se 0.71965641651815 0.12500000000000 0.94341909573117 78.960 > 77 80 Se 0.71965641651815 0.62500000000000 0.94341909573117 78.960 > 77 81 Se 0.44254407750407 0.01943810153628 0.41358358492422 78.960 > 81 82 Se 0.44254407750407 0.51943810153628 0.41358358492422 78.960 > 81 83 Se 0.44254407750407 0.01943810153628 0.91358358492422 78.960 > 81 84 Se 0.44254407750407 0.51943810153628 0.91358358492422 78.960 > 81 85 Se 0.05745592249593 0.48056189846372 0.16358358492422 78.960 > 85 86 Se 0.05745592249593 0.98056189846372 0.16358358492422 78.960 > 85 87 Se 0.05745592249593 0.48056189846372 0.66358358492422 78.960 > 85 88 Se 0.05745592249593 0.98056189846372 0.66358358492422 78.960 > 85 89 Se 0.55745592249593 0.26943810153628 0.08641641507578 78.960 > 89 90 Se 0.55745592249593 0.76943810153628 0.08641641507578 78.960 > 89 91 Se 0.55745592249593 0.26943810153628 0.58641641507578 78.960 > 89 92 Se 0.55745592249593 0.76943810153628 0.58641641507578 78.960 > 89 93 Se 0.94254407750407 0.23056189846372 0.33641641507578 78.960 > 93 94 Se 0.94254407750407 0.73056189846372 0.33641641507578 78.960 > 93 95 Se 0.94254407750407 0.23056189846372 0.83641641507578 78.960 > 93 96 Se 0.94254407750407 0.73056189846372 0.83641641507578 78.960 > 93 97 Se 0.55745592249593 0.48056189846372 0.08641641507578 78.960 > 97 98 Se 0.55745592249593 0.98056189846372 0.08641641507578 78.960 > 97 99 Se 0.55745592249593 0.48056189846372 0.58641641507578 78.960 > 97 100 Se 0.55745592249593 0.98056189846372 0.58641641507578 78.960 > 97 101 Se 0.94254407750407 0.01943810153628 0.33641641507578 78.960 > 101 102 Se 0.94254407750407 0.51943810153628 0.33641641507578 78.960 > 101 103 Se 0.94254407750407 0.01943810153628 0.83641641507578 78.960 > 101 104 Se 0.94254407750407 0.51943810153628 0.83641641507578 78.960 > 101 105 Se 0.44254407750407 0.23056189846372 0.41358358492422 78.960 > 105 106 Se 0.44254407750407 0.73056189846372 0.41358358492422 78.960 > 105 107 Se 0.44254407750407 0.23056189846372 0.91358358492422 78.960 > 105 108 Se 0.44254407750407 0.73056189846372 0.91358358492422 78.960 > 105 109 Se 0.05745592249593 0.26943810153628 0.16358358492422 78.960 > 109 110 Se 0.05745592249593 0.76943810153628 0.16358358492422 78.960 > 109 111 Se 0.05745592249593 0.26943810153628 0.66358358492422 78.960 > 109 112 Se 0.05745592249593 0.76943810153628 0.66358358492422 78.960 > 109 113 Ba 0.17743467828195 0.24768412685497 0.43913365218094 137.327 > 113 114 Ba 0.17743467828195 0.74768412685497 0.43913365218094 137.327 > 113 115 Ba 0.17743467828195 0.24768412685497 0.93913365218094 137.327 > 113 116 Ba 0.17743467828195 0.74768412685497 0.93913365218094 137.327 > 113 117 Ba 0.32256532171805 0.25231587314503 0.18913365218094 137.327 > 117 118 Ba 0.32256532171805 0.75231587314503 0.18913365218094 137.327 > 117 119 Ba 0.32256532171805 0.25231587314503 0.68913365218094 137.327 > 117 120 Ba 0.32256532171805 0.75231587314503 0.68913365218094 137.327 > 117 121 Ba 0.82256532171804 0.49768412685497 0.06086634781906 137.327 > 121 122 Ba 0.82256532171804 0.99768412685497 0.06086634781906 137.327 > 121 123 Ba 0.82256532171804 0.49768412685497 0.56086634781906 137.327 > 121 124 Ba 0.82256532171804 0.99768412685497 0.56086634781906 137.327 > 121 125 Ba 0.67743467828196 0.00231587314503 0.31086634781906 137.327 > 125 126 Ba 0.67743467828196 0.50231587314503 0.31086634781906 137.327 > 125 127 Ba 0.67743467828196 0.00231587314503 0.81086634781906 137.327 > 125 128 Ba 0.67743467828196 0.50231587314503 0.81086634781906 137.327 > 125 129 Ba 0.82256532171804 0.25231587314503 0.06086634781906 137.327 > 129 130 Ba 0.82256532171804 0.75231587314503 0.06086634781906 137.327 > 129 131 Ba 0.82256532171804 0.25231587314503 0.56086634781906 137.327 > 129 132 Ba 0.82256532171804 0.75231587314503 0.56086634781906 137.327 > 129 133 Ba 0.67743467828196 0.24768412685497 0.31086634781906 137.327 > 133 134 Ba 0.67743467828196 0.74768412685497 0.31086634781906 137.327 > 133 135 Ba 0.67743467828196 0.24768412685497 0.81086634781906 137.327 > 133 136 Ba 0.67743467828196 0.74768412685497 0.81086634781906 137.327 > 133 137 Ba 0.17743467828195 0.00231587314503 0.43913365218094 137.327 > 137 138 Ba 0.17743467828195 0.50231587314503 0.43913365218094 137.327 > 137 139 Ba 0.17743467828195 0.00231587314503 0.93913365218094 137.327 > 137 140 Ba 0.17743467828195 0.50231587314503 0.93913365218094 137.327 > 137 141 Ba 0.32256532171805 0.49768412685497 0.18913365218094 137.327 > 141 142 Ba 0.32256532171805 0.99768412685497 0.18913365218094 137.327 > 141 143 Ba 0.32256532171805 0.49768412685497 0.68913365218094 137.327 > 141 144 Ba 0.32256532171805 0.99768412685497 0.68913365218094 137.327 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.5197297 0.0000000 0.0000000 0.0000000 9.0917448 0.0000000 0.0000000 0.0000000 7.9219479 -------------------------- Born effective charges -------------------------- 1 Ge 1.8573205 0.0000000 -0.1857930 0.0000000 1.8721395 0.0000000 -0.5768072 0.0000000 1.9969983 2 Ge 1.8573205 0.0000000 -0.1857930 0.0000000 1.8721395 0.0000000 -0.5768072 0.0000000 1.9969983 3 Ge 1.8573205 0.0000000 0.1857930 0.0000000 1.8721395 0.0000000 0.5768072 0.0000000 1.9969983 4 Ge 1.8573205 0.0000000 0.1857930 0.0000000 1.8721395 0.0000000 0.5768072 0.0000000 1.9969983 5 Ge 2.5531256 0.0000000 -0.1211009 0.0000000 1.4440619 0.0000000 0.0212805 0.0000000 3.2871299 6 Ge 2.5531256 0.0000000 0.1211009 0.0000000 1.4440619 0.0000000 -0.0212805 0.0000000 3.2871299 7 Ge 2.5531256 0.0000000 -0.1211009 0.0000000 1.4440619 0.0000000 0.0212805 0.0000000 3.2871299 8 Ge 2.5531256 0.0000000 0.1211009 0.0000000 1.4440619 0.0000000 -0.0212805 0.0000000 3.2871299 9 Se -2.9326898 0.0000000 0.4577232 0.0000000 -1.5428873 0.0000000 0.6206882 0.0000000 -2.1807748 10 Se -2.9326898 0.0000000 -0.4577232 0.0000000 -1.5428873 0.0000000 -0.6206882 0.0000000 -2.1807748 11 Se -2.9326898 0.0000000 0.4577232 0.0000000 -1.5428873 0.0000000 0.6206882 0.0000000 -2.1807748 12 Se -2.9326898 0.0000000 -0.4577232 0.0000000 -1.5428873 0.0000000 -0.6206882 0.0000000 -2.1807748 13 Se -1.5631069 0.0000000 0.1280829 0.0000000 -1.4246887 0.0000000 0.3190177 0.0000000 -2.1172502 14 Se -1.5631069 0.0000000 -0.1280829 0.0000000 -1.4246887 0.0000000 -0.3190177 0.0000000 -2.1172502 15 Se -1.5631069 0.0000000 -0.1280829 0.0000000 -1.4246887 0.0000000 -0.3190177 0.0000000 -2.1172502 16 Se -1.5631069 0.0000000 0.1280829 0.0000000 -1.4246887 0.0000000 0.3190177 0.0000000 -2.1172502 17 Se -2.1245712 0.0000000 0.3722027 0.0000000 -1.6694106 0.0000000 -0.1193358 0.0000000 -1.9281257 18 Se -2.1245712 0.0000000 -0.3722027 0.0000000 -1.6694106 0.0000000 0.1193358 0.0000000 -1.9281257 19 Se -2.1245712 0.0000000 0.3722027 0.0000000 -1.6694106 0.0000000 -0.1193358 0.0000000 -1.9281257 20 Se -2.1245712 0.0000000 -0.3722027 0.0000000 -1.6694106 0.0000000 0.1193358 0.0000000 -1.9281257 21 Se -1.5476173 0.2121869 -0.1888672 -0.1473245 -2.1047159 -0.3511530 -0.1014648 -0.2434082 -2.1643008 22 Se -1.5476173 0.2121869 0.1888672 -0.1473245 -2.1047159 0.3511530 0.1014648 0.2434082 -2.1643008 23 Se -1.5476173 -0.2121869 -0.1888672 0.1473245 -2.1047159 0.3511530 -0.1014648 0.2434082 -2.1643008 24 Se -1.5476173 -0.2121869 0.1888672 0.1473245 -2.1047159 -0.3511530 0.1014648 -0.2434082 -2.1643008 25 Se -1.5476173 0.2121869 -0.1888672 -0.1473245 -2.1047159 -0.3511530 -0.1014648 -0.2434082 -2.1643008 26 Se -1.5476173 0.2121869 0.1888672 -0.1473245 -2.1047159 0.3511530 0.1014648 0.2434082 -2.1643008 27 Se -1.5476173 -0.2121869 -0.1888672 0.1473245 -2.1047159 0.3511530 -0.1014648 0.2434082 -2.1643008 28 Se -1.5476173 -0.2121869 0.1888672 0.1473245 -2.1047159 -0.3511530 0.1014648 -0.2434082 -2.1643008 29 Ba 2.6525782 -0.7435970 -0.0548314 -0.2244421 2.7651085 0.3377644 0.0888140 0.2183819 2.6353121 30 Ba 2.6525782 -0.7435970 0.0548314 -0.2244421 2.7651085 -0.3377644 -0.0888140 -0.2183819 2.6353121 31 Ba 2.6525782 0.7435970 -0.0548314 0.2244421 2.7651085 -0.3377644 0.0888140 -0.2183819 2.6353121 32 Ba 2.6525782 0.7435970 0.0548314 0.2244421 2.7651085 0.3377644 -0.0888140 0.2183819 2.6353121 33 Ba 2.6525782 -0.7435970 -0.0548314 -0.2244421 2.7651085 0.3377644 0.0888140 0.2183819 2.6353121 34 Ba 2.6525782 -0.7435970 0.0548314 -0.2244421 2.7651085 -0.3377644 -0.0888140 -0.2183819 2.6353121 35 Ba 2.6525782 0.7435970 -0.0548314 0.2244421 2.7651085 -0.3377644 0.0888140 -0.2183819 2.6353121 36 Ba 2.6525782 0.7435970 0.0548314 0.2244421 2.7651085 0.3377644 -0.0888140 0.2183819 2.6353121 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 6 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 311, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 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 0.892 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.764 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.952 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 6.564 ( 0.000 0.000 0.000) 0.000 6.570 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.667 ( 0.000 0.000 0.000) 0.000 7.779 ( 0.000 0.000 0.000) 0.000 7.780 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 8.015 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.082 ( 0.000 0.000 0.000) 0.000 8.161 ( 0.000 0.000 0.000) 0.000 8.388 ( 0.000 0.000 0.000) 0.000 8.610 ( 0.000 0.000 0.000) 0.000 8.611 ( 0.000 0.000 0.000) 0.000 8.620 ( 0.000 0.000 0.000) 0.000 8.638 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 16.718 0.000 0.000) 16.718 0.345 ( 17.181 0.000 0.000) 17.181 0.648 ( 30.983 0.000 0.000) 30.983 0.934 ( 3.986 0.000 0.000) 3.986 0.941 ( -11.822 0.000 0.000) 11.822 1.005 ( -15.102 0.000 0.000) 15.102 1.150 ( -4.559 0.000 0.000) 4.559 1.353 ( 8.652 0.000 0.000) 8.652 1.388 ( 0.637 0.000 0.000) 0.637 1.405 ( 0.616 0.000 0.000) 0.616 1.465 ( 5.255 0.000 0.000) 5.255 1.525 ( 5.312 0.000 0.000) 5.312 1.577 ( -3.467 0.000 0.000) 3.467 1.640 ( -2.057 0.000 0.000) 2.057 1.662 ( -2.618 0.000 0.000) 2.618 1.664 ( -5.940 0.000 0.000) 5.940 1.731 ( 4.180 0.000 0.000) 4.180 1.746 ( -0.015 0.000 0.000) 0.015 1.766 ( -10.874 0.000 0.000) 10.874 1.785 ( -1.582 0.000 0.000) 1.582 1.842 ( 5.629 0.000 0.000) 5.629 1.902 ( -0.639 0.000 0.000) 0.639 1.968 ( -1.931 0.000 0.000) 1.931 2.009 ( 0.443 0.000 0.000) 0.443 2.047 ( 6.364 0.000 0.000) 6.364 2.083 ( -3.241 0.000 0.000) 3.241 2.085 ( 1.297 0.000 0.000) 1.297 2.109 ( 1.185 0.000 0.000) 1.185 2.174 ( -1.388 0.000 0.000) 1.388 2.182 ( -7.839 0.000 0.000) 7.839 2.220 ( -2.087 0.000 0.000) 2.087 2.237 ( 2.790 0.000 0.000) 2.790 2.317 ( 0.618 0.000 0.000) 0.618 2.324 ( -0.214 0.000 0.000) 0.214 2.327 ( -1.939 0.000 0.000) 1.939 2.380 ( -2.950 0.000 0.000) 2.950 2.495 ( 7.348 0.000 0.000) 7.348 2.543 ( -0.735 0.000 0.000) 0.735 2.574 ( 1.386 0.000 0.000) 1.386 2.628 ( 0.711 0.000 0.000) 0.711 2.677 ( -1.858 0.000 0.000) 1.858 2.702 ( 5.034 0.000 0.000) 5.034 2.727 ( 0.661 0.000 0.000) 0.661 2.822 ( -7.356 0.000 0.000) 7.356 2.836 ( -2.521 0.000 0.000) 2.521 2.850 ( -0.577 0.000 0.000) 0.577 2.891 ( 0.440 0.000 0.000) 0.440 2.904 ( -0.032 0.000 0.000) 0.032 2.920 ( 0.943 0.000 0.000) 0.943 3.005 ( -3.376 0.000 0.000) 3.376 3.048 ( 0.973 0.000 0.000) 0.973 3.054 ( 0.782 0.000 0.000) 0.782 3.064 ( 0.728 0.000 0.000) 0.728 3.099 ( -0.153 0.000 0.000) 0.153 3.149 ( 0.583 0.000 0.000) 0.583 3.151 ( 1.611 0.000 0.000) 1.611 3.204 ( 1.792 0.000 0.000) 1.792 3.222 ( 2.227 0.000 0.000) 2.227 3.263 ( 0.362 0.000 0.000) 0.362 3.314 ( -2.371 0.000 0.000) 2.371 3.356 ( 1.439 0.000 0.000) 1.439 3.427 ( -1.254 0.000 0.000) 1.254 3.465 ( -0.575 0.000 0.000) 0.575 3.496 ( -0.568 0.000 0.000) 0.568 3.505 ( -2.460 0.000 0.000) 2.460 3.508 ( -0.790 0.000 0.000) 0.790 3.595 ( 0.740 0.000 0.000) 0.740 3.601 ( 0.221 0.000 0.000) 0.221 3.648 ( 1.272 0.000 0.000) 1.272 3.691 ( 0.127 0.000 0.000) 0.127 3.769 ( 0.657 0.000 0.000) 0.657 3.825 ( -1.125 0.000 0.000) 1.125 3.833 ( 0.552 0.000 0.000) 0.552 3.856 ( -0.603 0.000 0.000) 0.603 3.949 ( 0.705 0.000 0.000) 0.705 4.003 ( -2.030 0.000 0.000) 2.030 4.031 ( 2.933 0.000 0.000) 2.933 4.085 ( 1.162 0.000 0.000) 1.162 4.154 ( 0.316 0.000 0.000) 0.316 4.164 ( -0.065 0.000 0.000) 0.065 4.267 ( 0.190 0.000 0.000) 0.190 4.300 ( -1.130 0.000 0.000) 1.130 4.513 ( 0.209 0.000 0.000) 0.209 4.525 ( -0.265 0.000 0.000) 0.265 4.838 ( 1.151 0.000 0.000) 1.151 4.903 ( -1.352 0.000 0.000) 1.352 4.936 ( -0.058 0.000 0.000) 0.058 4.945 ( -0.492 0.000 0.000) 0.492 5.784 ( -0.100 0.000 0.000) 0.100 5.795 ( -0.576 0.000 0.000) 0.576 5.855 ( 0.254 0.000 0.000) 0.254 5.860 ( -0.015 0.000 0.000) 0.015 6.575 ( 0.830 0.000 0.000) 0.830 6.587 ( 0.210 0.000 0.000) 0.210 6.687 ( 2.012 0.000 0.000) 2.012 6.796 ( -2.168 0.000 0.000) 2.168 7.779 ( -0.007 0.000 0.000) 0.007 7.780 ( -0.047 0.000 0.000) 0.047 8.002 ( 0.707 0.000 0.000) 0.707 8.037 ( -0.676 0.000 0.000) 0.676 8.039 ( 2.191 0.000 0.000) 2.191 8.142 ( -1.867 0.000 0.000) 1.867 8.282 ( 1.791 0.000 0.000) 1.791 8.370 ( -1.662 0.000 0.000) 1.662 8.609 ( -0.052 0.000 0.000) 0.052 8.610 ( -0.064 0.000 0.000) 0.064 8.639 ( 0.168 0.000 0.000) 0.168 8.654 ( -0.392 0.000 0.000) 0.392 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -14.905 0.000 0.000) 14.905 0.661 ( 14.905 0.000 0.000) 14.905 0.684 ( -16.673 0.000 0.000) 16.673 0.684 ( 16.673 0.000 0.000) 16.673 1.038 ( -5.974 0.000 0.000) 5.974 1.038 ( 5.974 0.000 0.000) 5.974 1.241 ( -26.500 0.000 0.000) 26.500 1.241 ( 26.500 0.000 0.000) 26.500 1.402 ( -0.563 0.000 0.000) 0.563 1.402 ( 0.563 0.000 0.000) 0.563 1.499 ( -5.896 0.000 0.000) 5.896 1.499 ( 5.896 0.000 0.000) 5.896 1.583 ( -5.198 0.000 0.000) 5.198 1.583 ( 5.198 0.000 0.000) 5.198 1.600 ( -3.033 0.000 0.000) 3.033 1.600 ( 3.033 0.000 0.000) 3.033 1.740 ( -2.031 0.000 0.000) 2.031 1.740 ( 2.031 0.000 0.000) 2.031 1.774 ( -1.147 0.000 0.000) 1.147 1.774 ( 1.147 0.000 0.000) 1.147 1.943 ( -4.258 0.000 0.000) 4.258 1.943 ( 4.258 0.000 0.000) 4.258 1.966 ( -4.968 0.000 0.000) 4.968 1.966 ( 4.968 0.000 0.000) 4.968 2.024 ( -5.285 0.000 0.000) 5.285 2.024 ( 5.285 0.000 0.000) 5.285 2.116 ( -1.557 0.000 0.000) 1.557 2.116 ( 1.557 0.000 0.000) 1.557 2.160 ( -4.273 0.000 0.000) 4.273 2.160 ( 4.273 0.000 0.000) 4.273 2.237 ( -5.611 0.000 0.000) 5.611 2.237 ( 5.611 0.000 0.000) 5.611 2.300 ( -0.250 0.000 0.000) 0.250 2.300 ( 0.250 0.000 0.000) 0.250 2.322 ( -0.012 0.000 0.000) 0.012 2.322 ( 0.012 0.000 0.000) 0.012 2.577 ( -1.954 0.000 0.000) 1.954 2.577 ( 1.954 0.000 0.000) 1.954 2.635 ( -0.155 0.000 0.000) 0.155 2.635 ( 0.155 0.000 0.000) 0.155 2.662 ( -7.384 0.000 0.000) 7.384 2.662 ( 7.384 0.000 0.000) 7.384 2.753 ( -1.201 0.000 0.000) 1.201 2.753 ( 1.201 0.000 0.000) 1.201 2.822 ( -2.034 0.000 0.000) 2.034 2.822 ( 2.034 0.000 0.000) 2.034 2.900 ( -0.352 0.000 0.000) 0.352 2.900 ( 0.352 0.000 0.000) 0.352 2.947 ( -2.071 0.000 0.000) 2.071 2.947 ( 2.071 0.000 0.000) 2.071 3.059 ( -0.107 0.000 0.000) 0.107 3.059 ( 0.107 0.000 0.000) 0.107 3.084 ( -1.109 0.000 0.000) 1.109 3.084 ( 1.109 0.000 0.000) 1.109 3.165 ( -0.496 0.000 0.000) 0.496 3.165 ( 0.496 0.000 0.000) 0.496 3.255 ( -3.098 0.000 0.000) 3.098 3.255 ( 3.098 0.000 0.000) 3.098 3.258 ( -1.068 0.000 0.000) 1.068 3.258 ( 1.068 0.000 0.000) 1.068 3.393 ( -1.979 0.000 0.000) 1.979 3.393 ( 1.979 0.000 0.000) 1.979 3.468 ( -1.046 0.000 0.000) 1.046 3.468 ( 1.046 0.000 0.000) 1.046 3.494 ( -0.420 0.000 0.000) 0.420 3.494 ( 0.420 0.000 0.000) 0.420 3.602 ( -0.108 0.000 0.000) 0.108 3.602 ( 0.108 0.000 0.000) 0.108 3.678 ( -1.357 0.000 0.000) 1.357 3.678 ( 1.357 0.000 0.000) 1.357 3.795 ( -1.698 0.000 0.000) 1.698 3.795 ( 1.698 0.000 0.000) 1.698 3.845 ( -0.574 0.000 0.000) 0.574 3.845 ( 0.574 0.000 0.000) 0.574 3.969 ( -1.321 0.000 0.000) 1.321 3.969 ( 1.321 0.000 0.000) 1.321 4.082 ( -1.586 0.000 0.000) 1.586 4.082 ( 1.586 0.000 0.000) 1.586 4.161 ( -0.271 0.000 0.000) 0.271 4.161 ( 0.271 0.000 0.000) 0.271 4.277 ( -0.873 0.000 0.000) 0.873 4.277 ( 0.873 0.000 0.000) 0.873 4.518 ( -0.341 0.000 0.000) 0.341 4.518 ( 0.341 0.000 0.000) 0.341 4.869 ( -1.823 0.000 0.000) 1.823 4.869 ( 1.823 0.000 0.000) 1.823 4.937 ( -0.247 0.000 0.000) 0.247 4.937 ( 0.247 0.000 0.000) 0.247 5.786 ( -0.277 0.000 0.000) 0.277 5.786 ( 0.277 0.000 0.000) 0.277 5.859 ( -0.137 0.000 0.000) 0.137 5.859 ( 0.137 0.000 0.000) 0.137 6.587 ( -0.310 0.000 0.000) 0.310 6.587 ( 0.310 0.000 0.000) 0.310 6.741 ( -3.046 0.000 0.000) 3.046 6.741 ( 3.046 0.000 0.000) 3.046 7.779 ( -0.031 0.000 0.000) 0.031 7.779 ( 0.031 0.000 0.000) 0.031 8.020 ( -0.976 0.000 0.000) 0.976 8.020 ( 0.976 0.000 0.000) 0.976 8.092 ( -2.844 0.000 0.000) 2.844 8.092 ( 2.844 0.000 0.000) 2.844 8.327 ( -2.461 0.000 0.000) 2.461 8.327 ( 2.461 0.000 0.000) 2.461 8.609 ( -0.028 0.000 0.000) 0.028 8.609 ( 0.028 0.000 0.000) 0.028 8.645 ( -0.392 0.000 0.000) 0.392 8.645 ( 0.392 0.000 0.000) 0.392 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 0.000 16.449 0.000) 16.449 0.416 ( 0.000 22.144 0.000) 22.144 0.545 ( 0.000 28.136 0.000) 28.136 0.959 ( 0.000 6.587 0.000) 6.587 1.190 ( 0.000 4.683 0.000) 4.683 1.197 ( 0.000 2.498 0.000) 2.498 1.214 ( 0.000 -2.489 0.000) 2.489 1.227 ( 0.000 2.332 0.000) 2.332 1.285 ( 0.000 -7.876 0.000) 7.876 1.387 ( 0.000 3.570 0.000) 3.570 1.432 ( 0.000 0.355 0.000) 0.355 1.446 ( 0.000 0.471 0.000) 0.471 1.618 ( 0.000 -4.166 0.000) 4.166 1.634 ( 0.000 2.730 0.000) 2.730 1.676 ( 0.000 -2.447 0.000) 2.447 1.691 ( 0.000 -5.372 0.000) 5.372 1.698 ( 0.000 2.472 0.000) 2.472 1.698 ( 0.000 -0.417 0.000) 0.417 1.777 ( 0.000 2.191 0.000) 2.191 1.853 ( 0.000 -6.763 0.000) 6.763 1.880 ( 0.000 4.529 0.000) 4.529 1.931 ( 0.000 2.208 0.000) 2.208 1.944 ( 0.000 -1.574 0.000) 1.574 1.986 ( 0.000 -1.047 0.000) 1.047 2.048 ( 0.000 0.941 0.000) 0.941 2.081 ( 0.000 -2.464 0.000) 2.464 2.099 ( 0.000 2.395 0.000) 2.395 2.140 ( 0.000 -4.416 0.000) 4.416 2.154 ( 0.000 3.658 0.000) 3.658 2.181 ( 0.000 -0.473 0.000) 0.473 2.203 ( 0.000 -0.202 0.000) 0.202 2.251 ( 0.000 -4.047 0.000) 4.047 2.263 ( 0.000 -1.607 0.000) 1.607 2.282 ( 0.000 -3.924 0.000) 3.924 2.392 ( 0.000 -0.020 0.000) 0.020 2.420 ( 0.000 2.115 0.000) 2.115 2.434 ( 0.000 4.182 0.000) 4.182 2.485 ( 0.000 -2.086 0.000) 2.086 2.564 ( 0.000 -2.084 0.000) 2.084 2.606 ( 0.000 4.106 0.000) 4.106 2.708 ( 0.000 0.044 0.000) 0.044 2.713 ( 0.000 3.511 0.000) 3.511 2.762 ( 0.000 4.915 0.000) 4.915 2.769 ( 0.000 -7.087 0.000) 7.087 2.838 ( 0.000 -1.769 0.000) 1.769 2.879 ( 0.000 -3.664 0.000) 3.664 2.890 ( 0.000 0.976 0.000) 0.976 2.932 ( 0.000 1.616 0.000) 1.616 2.963 ( 0.000 -3.048 0.000) 3.048 3.013 ( 0.000 -2.393 0.000) 2.393 3.029 ( 0.000 0.027 0.000) 0.027 3.046 ( 0.000 -0.694 0.000) 0.694 3.071 ( 0.000 0.503 0.000) 0.503 3.084 ( 0.000 -1.042 0.000) 1.042 3.109 ( 0.000 -2.086 0.000) 2.086 3.169 ( 0.000 2.635 0.000) 2.635 3.177 ( 0.000 -1.594 0.000) 1.594 3.201 ( 0.000 2.301 0.000) 2.301 3.313 ( 0.000 1.133 0.000) 1.133 3.328 ( 0.000 -1.358 0.000) 1.358 3.337 ( 0.000 -0.369 0.000) 0.369 3.407 ( 0.000 -1.513 0.000) 1.513 3.433 ( 0.000 -0.720 0.000) 0.720 3.435 ( 0.000 -4.853 0.000) 4.853 3.507 ( 0.000 0.320 0.000) 0.320 3.558 ( 0.000 1.173 0.000) 1.173 3.605 ( 0.000 0.299 0.000) 0.299 3.608 ( 0.000 2.617 0.000) 2.617 3.636 ( 0.000 0.724 0.000) 0.724 3.747 ( 0.000 -0.955 0.000) 0.955 3.754 ( 0.000 -1.080 0.000) 1.080 3.840 ( 0.000 -0.883 0.000) 0.883 3.841 ( 0.000 1.290 0.000) 1.290 3.874 ( 0.000 1.518 0.000) 1.518 3.947 ( 0.000 0.179 0.000) 0.179 3.954 ( 0.000 -1.209 0.000) 1.209 4.002 ( 0.000 1.210 0.000) 1.210 4.060 ( 0.000 1.044 0.000) 1.044 4.165 ( 0.000 -0.734 0.000) 0.734 4.179 ( 0.000 1.007 0.000) 1.007 4.256 ( 0.000 -0.584 0.000) 0.584 4.488 ( 0.000 -2.377 0.000) 2.377 4.561 ( 0.000 3.086 0.000) 3.086 4.589 ( 0.000 1.386 0.000) 1.386 4.839 ( 0.000 1.377 0.000) 1.377 4.920 ( 0.000 -0.906 0.000) 0.906 4.922 ( 0.000 0.559 0.000) 0.559 4.951 ( 0.000 -0.044 0.000) 0.044 5.788 ( 0.000 0.442 0.000) 0.442 5.804 ( 0.000 0.200 0.000) 0.200 5.847 ( 0.000 -0.456 0.000) 0.456 5.855 ( 0.000 -0.569 0.000) 0.569 6.555 ( 0.000 -0.821 0.000) 0.821 6.566 ( 0.000 -0.374 0.000) 0.374 6.579 ( 0.000 -0.565 0.000) 0.565 6.644 ( 0.000 -2.257 0.000) 2.257 7.792 ( 0.000 1.225 0.000) 1.225 7.907 ( 0.000 0.477 0.000) 0.477 7.990 ( 0.000 -0.566 0.000) 0.566 8.003 ( 0.000 -3.560 0.000) 3.560 8.022 ( 0.000 0.637 0.000) 0.637 8.079 ( 0.000 -0.372 0.000) 0.372 8.190 ( 0.000 2.274 0.000) 2.274 8.368 ( 0.000 -2.029 0.000) 2.029 8.614 ( 0.000 0.414 0.000) 0.414 8.615 ( 0.000 0.383 0.000) 0.383 8.623 ( 0.000 0.271 0.000) 0.271 8.639 ( 0.000 0.063 0.000) 0.063 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 12.281 11.207 0.000) 16.626 0.532 ( 10.133 16.643 0.000) 19.485 0.821 ( 23.143 16.808 0.000) 28.602 0.992 ( 2.984 5.624 0.000) 6.367 1.002 ( -10.317 6.374 0.000) 12.128 1.030 ( -12.842 2.241 0.000) 13.036 1.172 ( -3.886 1.904 0.000) 4.327 1.326 ( 3.927 -5.392 0.000) 6.671 1.381 ( 7.419 1.287 0.000) 7.530 1.419 ( -1.069 0.619 0.000) 1.235 1.460 ( 2.461 0.234 0.000) 2.472 1.483 ( 3.560 -2.607 0.000) 4.412 1.578 ( -2.108 -1.269 0.000) 2.460 1.637 ( -1.672 -1.958 0.000) 2.575 1.649 ( -1.221 0.401 0.000) 1.285 1.673 ( -1.652 1.428 0.000) 2.184 1.742 ( 1.794 -5.244 0.000) 5.542 1.747 ( 4.246 0.698 0.000) 4.303 1.786 ( -14.447 3.380 0.000) 14.837 1.798 ( -0.182 1.895 0.000) 1.903 1.811 ( -0.047 2.818 0.000) 2.818 1.923 ( 0.327 0.301 0.000) 0.445 1.924 ( 3.174 -3.877 0.000) 5.010 1.973 ( -3.972 -2.052 0.000) 4.470 2.048 ( 5.616 0.303 0.000) 5.624 2.055 ( -3.642 -5.143 0.000) 6.302 2.102 ( -0.386 -0.931 0.000) 1.008 2.126 ( 0.750 0.903 0.000) 1.174 2.130 ( -3.076 -0.574 0.000) 3.130 2.155 ( -1.626 -0.315 0.000) 1.656 2.225 ( 0.759 0.599 0.000) 0.967 2.262 ( 0.375 -3.835 0.000) 3.853 2.266 ( -0.310 -2.695 0.000) 2.713 2.295 ( 0.535 1.319 0.000) 1.424 2.387 ( -1.264 4.635 0.000) 4.804 2.391 ( -3.502 0.533 0.000) 3.542 2.478 ( 5.006 -1.634 0.000) 5.266 2.507 ( 3.502 -1.948 0.000) 4.007 2.614 ( 0.272 2.988 0.000) 3.001 2.614 ( 2.680 -0.560 0.000) 2.738 2.697 ( -1.104 0.492 0.000) 1.208 2.733 ( -1.459 -5.070 0.000) 5.276 2.740 ( -0.111 -0.994 0.000) 1.000 2.750 ( -0.843 3.600 0.000) 3.697 2.809 ( -3.982 -1.065 0.000) 4.122 2.833 ( -0.827 -1.637 0.000) 1.834 2.899 ( 0.825 0.928 0.000) 1.242 2.932 ( -0.247 1.289 0.000) 1.312 2.979 ( -2.180 3.198 0.000) 3.871 3.005 ( -2.636 -0.084 0.000) 2.637 3.011 ( 3.098 -2.897 0.000) 4.241 3.021 ( 0.499 -2.852 0.000) 2.895 3.056 ( -1.361 -1.775 0.000) 2.236 3.099 ( 0.319 -0.540 0.000) 0.627 3.137 ( 1.420 -1.626 0.000) 2.159 3.141 ( -0.939 -0.775 0.000) 1.217 3.217 ( 1.472 1.495 0.000) 2.098 3.222 ( 2.527 0.499 0.000) 2.576 3.291 ( -0.720 2.166 0.000) 2.283 3.315 ( -1.931 -0.247 0.000) 1.947 3.344 ( 1.324 -1.010 0.000) 1.665 3.400 ( -1.038 -2.087 0.000) 2.331 3.435 ( 0.075 -3.948 0.000) 3.949 3.441 ( 0.136 -1.930 0.000) 1.935 3.503 ( -0.157 0.914 0.000) 0.927 3.539 ( -1.374 1.443 0.000) 1.992 3.605 ( 0.039 0.139 0.000) 0.144 3.621 ( -0.162 1.618 0.000) 1.626 3.653 ( 1.470 0.695 0.000) 1.626 3.709 ( -1.582 0.904 0.000) 1.822 3.758 ( 0.598 -1.082 0.000) 1.236 3.819 ( -1.762 -0.968 0.000) 2.010 3.839 ( 0.739 0.992 0.000) 1.237 3.873 ( -0.174 1.585 0.000) 1.594 3.952 ( 0.505 0.036 0.000) 0.507 3.978 ( 0.160 -1.728 0.000) 1.736 4.030 ( 2.202 0.418 0.000) 2.241 4.068 ( 0.671 0.213 0.000) 0.704 4.175 ( 0.688 -0.402 0.000) 0.797 4.183 ( 0.311 0.983 0.000) 1.031 4.265 ( 1.083 0.546 0.000) 1.213 4.414 ( -7.729 7.583 0.000) 10.828 4.501 ( 1.239 -1.370 0.000) 1.847 4.567 ( -1.385 3.365 0.000) 3.639 4.848 ( 1.009 1.087 0.000) 1.483 4.908 ( -1.319 0.575 0.000) 1.438 4.923 ( 0.210 -1.011 0.000) 1.032 4.944 ( -0.643 -0.146 0.000) 0.660 5.788 ( -0.050 0.392 0.000) 0.395 5.797 ( -0.518 0.278 0.000) 0.588 5.850 ( 0.203 -0.525 0.000) 0.563 5.854 ( -0.033 -0.625 0.000) 0.626 6.566 ( 0.882 -0.779 0.000) 1.177 6.581 ( 0.194 -0.586 0.000) 0.618 6.661 ( 1.624 -2.546 0.000) 3.020 6.685 ( 3.974 -6.842 0.000) 7.912 7.793 ( 0.123 1.370 0.000) 1.375 7.826 ( -2.707 3.290 0.000) 4.261 7.987 ( -0.065 -1.296 0.000) 1.298 7.999 ( -0.359 -3.261 0.000) 3.281 8.055 ( 2.716 1.281 0.000) 3.003 8.169 ( -1.984 2.177 0.000) 2.946 8.208 ( 5.892 -4.900 0.000) 7.663 8.349 ( -1.870 -2.194 0.000) 2.883 8.613 ( -0.041 0.427 0.000) 0.429 8.614 ( -0.054 0.394 0.000) 0.398 8.636 ( 0.580 -0.707 0.000) 0.914 8.639 ( 0.045 -0.035 0.000) 0.056 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -4.903 6.962 0.000) 8.515 0.735 ( 4.903 6.962 0.000) 8.515 0.783 ( -3.081 9.761 0.000) 10.236 0.783 ( 3.081 9.761 0.000) 10.236 1.077 ( -4.860 3.752 0.000) 6.140 1.077 ( 4.860 3.752 0.000) 6.140 1.316 ( -21.489 6.229 0.000) 22.374 1.316 ( 21.489 6.229 0.000) 22.374 1.398 ( -4.570 -0.839 0.000) 4.646 1.398 ( 4.570 -0.839 0.000) 4.646 1.474 ( -2.994 -1.548 0.000) 3.371 1.474 ( 2.994 -1.548 0.000) 3.371 1.566 ( -5.463 0.849 0.000) 5.529 1.566 ( 5.463 0.849 0.000) 5.529 1.611 ( -0.519 -0.895 0.000) 1.035 1.611 ( 0.519 -0.895 0.000) 1.035 1.715 ( -2.173 -0.761 0.000) 2.303 1.715 ( 2.173 -0.761 0.000) 2.303 1.806 ( -0.080 1.424 0.000) 1.426 1.806 ( 0.080 1.424 0.000) 1.426 1.881 ( -4.662 -3.812 0.000) 6.022 1.881 ( 4.662 -3.812 0.000) 6.022 1.971 ( -3.825 -1.630 0.000) 4.158 1.971 ( 3.825 -1.630 0.000) 4.158 1.999 ( -4.729 -1.989 0.000) 5.131 1.999 ( 4.729 -1.989 0.000) 5.131 2.116 ( -0.722 0.610 0.000) 0.945 2.116 ( 0.722 0.610 0.000) 0.945 2.177 ( -2.939 0.922 0.000) 3.080 2.177 ( 2.939 0.922 0.000) 3.080 2.229 ( -4.277 -1.012 0.000) 4.395 2.229 ( 4.277 -1.012 0.000) 4.395 2.270 ( -0.892 -3.898 0.000) 3.998 2.270 ( 0.892 -3.898 0.000) 3.998 2.356 ( -1.028 4.951 0.000) 5.057 2.356 ( 1.028 4.951 0.000) 5.057 2.587 ( -2.213 -0.805 0.000) 2.355 2.587 ( 2.213 -0.805 0.000) 2.355 2.607 ( -5.660 -3.816 0.000) 6.826 2.607 ( 5.660 -3.816 0.000) 6.826 2.665 ( -1.581 2.047 0.000) 2.586 2.665 ( 1.581 2.047 0.000) 2.586 2.754 ( -1.536 -0.210 0.000) 1.550 2.754 ( 1.536 -0.210 0.000) 1.550 2.797 ( -2.654 -1.044 0.000) 2.852 2.797 ( 2.654 -1.044 0.000) 2.852 2.919 ( -1.011 1.091 0.000) 1.487 2.919 ( 1.011 1.091 0.000) 1.487 2.966 ( -0.899 1.768 0.000) 1.983 2.966 ( 0.899 1.768 0.000) 1.983 3.030 ( -0.572 -2.904 0.000) 2.960 3.030 ( 0.572 -2.904 0.000) 2.960 3.073 ( -2.428 -1.100 0.000) 2.666 3.073 ( 2.428 -1.100 0.000) 2.666 3.145 ( -0.538 -2.043 0.000) 2.113 3.145 ( 0.538 -2.043 0.000) 2.113 3.249 ( -0.839 0.255 0.000) 0.877 3.249 ( 0.839 0.255 0.000) 0.877 3.283 ( -0.153 1.542 0.000) 1.549 3.283 ( 0.153 1.542 0.000) 1.549 3.373 ( -1.481 -1.480 0.000) 2.093 3.373 ( 1.481 -1.480 0.000) 2.093 3.438 ( -0.212 -2.684 0.000) 2.692 3.438 ( 0.212 -2.684 0.000) 2.692 3.511 ( -1.095 1.775 0.000) 2.086 3.511 ( 1.095 1.775 0.000) 2.086 3.610 ( -0.473 0.576 0.000) 0.745 3.610 ( 0.473 0.576 0.000) 0.745 3.684 ( -1.431 0.496 0.000) 1.515 3.684 ( 1.431 0.496 0.000) 1.515 3.782 ( -1.695 -1.153 0.000) 2.050 3.782 ( 1.695 -1.153 0.000) 2.050 3.861 ( -1.048 1.390 0.000) 1.741 3.861 ( 1.048 1.390 0.000) 1.741 3.966 ( -0.841 -0.440 0.000) 0.949 3.966 ( 0.841 -0.440 0.000) 0.949 4.067 ( -1.070 -0.445 0.000) 1.159 4.067 ( 1.070 -0.445 0.000) 1.159 4.185 ( -0.235 0.317 0.000) 0.395 4.185 ( 0.235 0.317 0.000) 0.395 4.308 ( -3.418 3.995 0.000) 5.258 4.308 ( 3.418 3.995 0.000) 5.258 4.533 ( -1.824 1.031 0.000) 2.095 4.533 ( 1.824 1.031 0.000) 2.095 4.876 ( -1.689 0.777 0.000) 1.859 4.876 ( 1.689 0.777 0.000) 1.859 4.931 ( -0.551 -0.558 0.000) 0.784 4.931 ( 0.551 -0.558 0.000) 0.784 5.789 ( -0.246 0.382 0.000) 0.454 5.789 ( 0.246 0.382 0.000) 0.454 5.853 ( -0.104 -0.619 0.000) 0.628 5.853 ( 0.104 -0.619 0.000) 0.628 6.580 ( -0.382 -0.652 0.000) 0.756 6.580 ( 0.382 -0.652 0.000) 0.756 6.698 ( -1.462 -3.930 0.000) 4.193 6.698 ( 1.462 -3.930 0.000) 4.193 7.799 ( -0.583 1.942 0.000) 2.028 7.799 ( 0.583 1.942 0.000) 2.028 7.991 ( -0.394 -2.434 0.000) 2.465 7.991 ( 0.394 -2.434 0.000) 2.465 8.116 ( -3.107 1.866 0.000) 3.624 8.116 ( 3.107 1.866 0.000) 3.624 8.296 ( -3.371 -2.960 0.000) 4.486 8.296 ( 3.371 -2.960 0.000) 4.486 8.613 ( -0.019 0.420 0.000) 0.420 8.613 ( 0.019 0.420 0.000) 0.420 8.640 ( -0.031 -0.357 0.000) 0.358 8.640 ( 0.031 -0.357 0.000) 0.358 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 15.597 0.000) 15.597 0.803 ( 0.000 19.495 0.000) 19.495 0.994 ( 0.000 19.004 0.000) 19.004 1.093 ( 0.000 6.837 0.000) 6.837 1.108 ( 0.000 -11.075 0.000) 11.075 1.156 ( 0.000 -3.476 0.000) 3.476 1.256 ( 0.000 1.464 0.000) 1.464 1.270 ( 0.000 3.714 0.000) 3.714 1.301 ( 0.000 5.412 0.000) 5.412 1.404 ( 0.000 2.221 0.000) 2.221 1.467 ( 0.000 4.791 0.000) 4.791 1.479 ( 0.000 -11.352 0.000) 11.352 1.545 ( 0.000 8.783 0.000) 8.783 1.598 ( 0.000 -4.219 0.000) 4.219 1.621 ( 0.000 -3.283 0.000) 3.283 1.636 ( 0.000 -6.024 0.000) 6.024 1.701 ( 0.000 4.183 0.000) 4.183 1.754 ( 0.000 3.503 0.000) 3.503 1.776 ( 0.000 -1.697 0.000) 1.697 1.837 ( 0.000 3.297 0.000) 3.297 1.877 ( 0.000 -6.720 0.000) 6.720 1.916 ( 0.000 -9.263 0.000) 9.263 1.932 ( 0.000 -1.846 0.000) 1.846 1.935 ( 0.000 -5.758 0.000) 5.758 1.973 ( 0.000 5.875 0.000) 5.875 2.089 ( 0.000 3.244 0.000) 3.244 2.126 ( 0.000 0.824 0.000) 0.824 2.153 ( 0.000 1.616 0.000) 1.616 2.194 ( 0.000 -0.561 0.000) 0.561 2.197 ( 0.000 -2.091 0.000) 2.091 2.208 ( 0.000 -4.633 0.000) 4.633 2.209 ( 0.000 -3.745 0.000) 3.745 2.214 ( 0.000 4.069 0.000) 4.069 2.224 ( 0.000 3.728 0.000) 3.728 2.360 ( 0.000 -2.843 0.000) 2.843 2.407 ( 0.000 -4.783 0.000) 4.783 2.487 ( 0.000 3.521 0.000) 3.521 2.536 ( 0.000 -0.935 0.000) 0.935 2.544 ( 0.000 7.201 0.000) 7.201 2.641 ( 0.000 -5.144 0.000) 5.144 2.669 ( 0.000 2.380 0.000) 2.380 2.700 ( 0.000 -0.349 0.000) 0.349 2.733 ( 0.000 -3.464 0.000) 3.464 2.791 ( 0.000 -3.284 0.000) 3.284 2.832 ( 0.000 0.876 0.000) 0.876 2.856 ( 0.000 3.566 0.000) 3.566 2.911 ( 0.000 -1.751 0.000) 1.751 2.945 ( 0.000 5.294 0.000) 5.294 2.949 ( 0.000 -3.989 0.000) 3.989 2.964 ( 0.000 1.105 0.000) 1.105 3.028 ( 0.000 -0.597 0.000) 0.597 3.032 ( 0.000 -0.804 0.000) 0.804 3.051 ( 0.000 -2.243 0.000) 2.243 3.069 ( 0.000 -1.638 0.000) 1.638 3.075 ( 0.000 -0.129 0.000) 0.129 3.138 ( 0.000 -2.903 0.000) 2.903 3.228 ( 0.000 3.406 0.000) 3.406 3.246 ( 0.000 2.554 0.000) 2.554 3.293 ( 0.000 -1.746 0.000) 1.746 3.319 ( 0.000 -0.643 0.000) 0.643 3.325 ( 0.000 -1.316 0.000) 1.316 3.337 ( 0.000 -4.646 0.000) 4.646 3.391 ( 0.000 -0.155 0.000) 0.155 3.416 ( 0.000 -0.985 0.000) 0.985 3.526 ( 0.000 1.455 0.000) 1.455 3.589 ( 0.000 -1.580 0.000) 1.580 3.591 ( 0.000 2.376 0.000) 2.376 3.646 ( 0.000 1.085 0.000) 1.085 3.679 ( 0.000 3.457 0.000) 3.457 3.730 ( 0.000 -1.270 0.000) 1.270 3.731 ( 0.000 -0.739 0.000) 0.739 3.806 ( 0.000 -2.630 0.000) 2.630 3.867 ( 0.000 1.446 0.000) 1.446 3.902 ( 0.000 1.282 0.000) 1.282 3.926 ( 0.000 -1.698 0.000) 1.698 3.939 ( 0.000 -0.865 0.000) 0.865 4.045 ( 0.000 3.142 0.000) 3.142 4.086 ( 0.000 1.655 0.000) 1.655 4.146 ( 0.000 -1.317 0.000) 1.317 4.166 ( 0.000 -2.495 0.000) 2.495 4.279 ( 0.000 3.175 0.000) 3.175 4.428 ( 0.000 -3.934 0.000) 3.934 4.615 ( 0.000 2.164 0.000) 2.164 4.616 ( 0.000 1.323 0.000) 1.323 4.870 ( 0.000 1.706 0.000) 1.706 4.904 ( 0.000 -0.658 0.000) 0.658 4.935 ( 0.000 0.703 0.000) 0.703 4.950 ( 0.000 -0.116 0.000) 0.116 5.800 ( 0.000 0.900 0.000) 0.900 5.810 ( 0.000 0.496 0.000) 0.496 5.836 ( 0.000 -0.730 0.000) 0.730 5.840 ( 0.000 -1.015 0.000) 1.015 6.543 ( 0.000 -0.266 0.000) 0.266 6.559 ( 0.000 -0.304 0.000) 0.304 6.566 ( 0.000 -0.650 0.000) 0.650 6.594 ( 0.000 -2.802 0.000) 2.802 7.824 ( 0.000 2.221 0.000) 2.221 7.922 ( 0.000 1.149 0.000) 1.149 7.934 ( 0.000 -3.670 0.000) 3.670 7.973 ( 0.000 -1.198 0.000) 1.198 8.037 ( 0.000 0.938 0.000) 0.938 8.069 ( 0.000 -0.685 0.000) 0.685 8.230 ( 0.000 2.142 0.000) 2.142 8.321 ( 0.000 -2.812 0.000) 2.812 8.623 ( 0.000 0.455 0.000) 0.455 8.624 ( 0.000 0.621 0.000) 0.621 8.628 ( 0.000 0.211 0.000) 0.211 8.639 ( 0.000 -0.090 0.000) 0.090 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 8.101 12.342 0.000) 14.764 0.858 ( 5.049 17.276 0.000) 17.999 1.063 ( -7.326 1.849 0.000) 7.555 1.109 ( 0.875 5.209 0.000) 5.282 1.127 ( 2.220 -4.252 0.000) 4.797 1.135 ( 9.490 11.299 0.000) 14.755 1.157 ( -4.939 6.616 0.000) 8.256 1.267 ( 1.712 1.905 0.000) 2.561 1.379 ( -3.667 -3.410 0.000) 5.008 1.399 ( 5.261 -0.374 0.000) 5.274 1.470 ( -0.119 -4.044 0.000) 4.045 1.503 ( 3.936 5.758 0.000) 6.975 1.513 ( -0.822 -1.950 0.000) 2.116 1.597 ( -1.465 -2.665 0.000) 3.041 1.643 ( 3.718 -3.950 0.000) 5.424 1.664 ( -0.991 1.418 0.000) 1.730 1.715 ( -0.599 1.743 0.000) 1.843 1.741 ( 2.011 0.247 0.000) 2.026 1.828 ( -2.727 0.203 0.000) 2.734 1.837 ( 1.141 -0.985 0.000) 1.507 1.855 ( 0.065 1.256 0.000) 1.258 1.903 ( -2.075 0.105 0.000) 2.077 1.914 ( 0.724 -2.192 0.000) 2.309 1.930 ( -0.943 -4.101 0.000) 4.208 1.975 ( -6.206 3.028 0.000) 6.906 2.036 ( -3.701 -0.598 0.000) 3.749 2.082 ( 5.038 1.364 0.000) 5.219 2.130 ( -0.263 -0.097 0.000) 0.280 2.148 ( -1.869 -0.635 0.000) 1.974 2.169 ( -1.589 1.529 0.000) 2.205 2.193 ( -0.876 -3.113 0.000) 3.234 2.204 ( -0.393 -1.936 0.000) 1.975 2.254 ( 0.080 1.787 0.000) 1.789 2.306 ( 0.708 -1.442 0.000) 1.607 2.364 ( -0.498 -4.433 0.000) 4.461 2.387 ( 2.220 -4.201 0.000) 4.752 2.497 ( 1.293 1.185 0.000) 1.754 2.527 ( -1.512 5.956 0.000) 6.145 2.569 ( 0.264 -4.512 0.000) 4.520 2.644 ( 2.285 -0.459 0.000) 2.331 2.649 ( -2.259 0.287 0.000) 2.277 2.694 ( -0.503 0.392 0.000) 0.637 2.719 ( -1.007 -2.792 0.000) 2.968 2.791 ( 0.137 -2.061 0.000) 2.066 2.830 ( -0.078 2.869 0.000) 2.870 2.838 ( -2.109 3.664 0.000) 4.228 2.931 ( -0.459 1.067 0.000) 1.161 2.936 ( 0.743 -1.123 0.000) 1.346 2.959 ( 0.388 -1.370 0.000) 1.424 2.966 ( 1.561 -1.278 0.000) 2.018 3.006 ( -1.234 0.259 0.000) 1.261 3.014 ( -1.484 -1.813 0.000) 2.343 3.025 ( -1.869 1.448 0.000) 2.365 3.066 ( 0.937 -2.740 0.000) 2.896 3.099 ( 0.415 -2.293 0.000) 2.331 3.112 ( -2.502 -2.743 0.000) 3.713 3.250 ( 1.682 2.323 0.000) 2.868 3.253 ( 0.632 2.226 0.000) 2.314 3.302 ( 0.287 -0.551 0.000) 0.622 3.315 ( -0.300 0.054 0.000) 0.305 3.326 ( 0.733 -1.204 0.000) 1.410 3.359 ( 1.700 -3.518 0.000) 3.908 3.378 ( -1.052 -0.139 0.000) 1.061 3.413 ( -0.546 -1.334 0.000) 1.441 3.530 ( 0.522 1.768 0.000) 1.843 3.573 ( -1.314 2.304 0.000) 2.653 3.594 ( 0.553 -1.295 0.000) 1.408 3.638 ( -1.122 -0.009 0.000) 1.122 3.683 ( 0.432 2.584 0.000) 2.620 3.716 ( -1.043 0.134 0.000) 1.051 3.735 ( 0.643 -1.149 0.000) 1.317 3.788 ( -1.546 -2.315 0.000) 2.783 3.867 ( 0.646 1.856 0.000) 1.965 3.901 ( -0.213 1.303 0.000) 1.321 3.942 ( 0.290 -1.000 0.000) 1.041 3.943 ( 0.788 -2.057 0.000) 2.203 4.059 ( 1.137 2.536 0.000) 2.779 4.087 ( 0.016 1.598 0.000) 1.598 4.154 ( 0.605 -1.598 0.000) 1.709 4.166 ( -0.003 -2.414 0.000) 2.414 4.312 ( 3.207 4.006 0.000) 5.131 4.460 ( 2.950 -3.119 0.000) 4.293 4.523 ( -6.182 4.577 0.000) 7.692 4.606 ( -2.613 0.479 0.000) 2.657 4.874 ( 0.614 1.563 0.000) 1.679 4.908 ( 0.424 -0.535 0.000) 0.683 4.922 ( -1.165 0.818 0.000) 1.423 4.941 ( -0.828 -0.182 0.000) 0.848 5.799 ( -0.059 0.861 0.000) 0.863 5.806 ( -0.361 0.633 0.000) 0.729 5.837 ( 0.058 -0.860 0.000) 0.862 5.839 ( -0.089 -1.030 0.000) 1.034 6.554 ( 0.953 -0.258 0.000) 0.987 6.570 ( 0.309 -0.417 0.000) 0.519 6.601 ( 2.587 -2.730 0.000) 3.761 6.607 ( 1.102 -2.960 0.000) 3.159 7.827 ( 0.393 2.335 0.000) 2.368 7.878 ( -2.546 2.472 0.000) 3.549 7.936 ( 0.179 -3.418 0.000) 3.423 7.959 ( -1.012 -1.804 0.000) 2.069 8.079 ( 3.322 1.308 0.000) 3.570 8.141 ( 5.193 -2.574 0.000) 5.797 8.208 ( -2.141 2.084 0.000) 2.988 8.299 ( -2.156 -2.914 0.000) 3.625 8.623 ( -0.021 0.483 0.000) 0.484 8.623 ( -0.052 0.603 0.000) 0.605 8.631 ( 0.245 -0.042 0.000) 0.248 8.638 ( -0.090 -0.127 0.000) 0.155 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -8.753 8.176 0.000) 11.978 0.878 ( 8.753 8.176 0.000) 11.978 0.998 ( -7.011 11.925 0.000) 13.833 0.998 ( 7.011 11.925 0.000) 13.833 1.138 ( -1.406 1.163 0.000) 1.825 1.138 ( 1.406 1.163 0.000) 1.825 1.289 ( -4.550 -4.004 0.000) 6.061 1.289 ( 4.550 -4.004 0.000) 6.061 1.428 ( -6.762 -0.461 0.000) 6.777 1.428 ( 6.762 -0.461 0.000) 6.777 1.492 ( -4.226 -0.397 0.000) 4.245 1.492 ( 4.226 -0.397 0.000) 4.245 1.584 ( -4.042 0.517 0.000) 4.075 1.584 ( 4.042 0.517 0.000) 4.075 1.633 ( -7.427 5.203 0.000) 9.068 1.633 ( 7.427 5.203 0.000) 9.068 1.716 ( -1.500 1.047 0.000) 1.830 1.716 ( 1.500 1.047 0.000) 1.830 1.806 ( -2.850 -0.462 0.000) 2.887 1.806 ( 2.850 -0.462 0.000) 2.887 1.841 ( -1.446 0.616 0.000) 1.572 1.841 ( 1.446 0.616 0.000) 1.572 1.940 ( -1.129 -1.718 0.000) 2.056 1.940 ( 1.129 -1.718 0.000) 2.056 1.972 ( -2.436 -0.140 0.000) 2.440 1.972 ( 2.436 -0.140 0.000) 2.440 2.136 ( -1.389 1.111 0.000) 1.779 2.136 ( 1.389 1.111 0.000) 1.779 2.161 ( -0.664 -3.090 0.000) 3.161 2.161 ( 0.664 -3.090 0.000) 3.161 2.210 ( -4.886 -2.587 0.000) 5.528 2.210 ( 4.886 -2.587 0.000) 5.528 2.219 ( -2.483 1.069 0.000) 2.703 2.219 ( 2.483 1.069 0.000) 2.703 2.413 ( -1.000 -4.162 0.000) 4.280 2.413 ( 1.000 -4.162 0.000) 4.280 2.508 ( -0.456 0.270 0.000) 0.530 2.508 ( 0.456 0.270 0.000) 0.530 2.583 ( -3.327 -1.391 0.000) 3.606 2.583 ( 3.327 -1.391 0.000) 3.606 2.691 ( -0.017 0.522 0.000) 0.522 2.691 ( 0.017 0.522 0.000) 0.522 2.745 ( -4.525 -0.825 0.000) 4.600 2.745 ( 4.525 -0.825 0.000) 4.600 2.822 ( -0.715 3.560 0.000) 3.631 2.822 ( 0.715 3.560 0.000) 3.631 2.932 ( -0.411 0.148 0.000) 0.437 2.932 ( 0.411 0.148 0.000) 0.437 2.972 ( -0.980 -2.488 0.000) 2.674 2.972 ( 0.980 -2.488 0.000) 2.674 2.999 ( -0.592 1.619 0.000) 1.724 2.999 ( 0.592 1.619 0.000) 1.724 3.043 ( -3.602 -2.312 0.000) 4.280 3.043 ( 3.602 -2.312 0.000) 4.280 3.092 ( -0.919 -3.392 0.000) 3.514 3.092 ( 0.919 -3.392 0.000) 3.514 3.266 ( -0.345 1.489 0.000) 1.528 3.266 ( 0.345 1.489 0.000) 1.528 3.307 ( -0.512 0.867 0.000) 1.006 3.307 ( 0.512 0.867 0.000) 1.006 3.353 ( -1.468 -0.684 0.000) 1.620 3.353 ( 1.468 -0.684 0.000) 1.620 3.392 ( -1.444 -2.115 0.000) 2.561 3.392 ( 1.444 -2.115 0.000) 2.561 3.548 ( -1.162 2.113 0.000) 2.411 3.548 ( 1.162 2.113 0.000) 2.411 3.612 ( -1.192 -0.603 0.000) 1.335 3.612 ( 1.192 -0.603 0.000) 1.335 3.697 ( -0.873 1.088 0.000) 1.395 3.697 ( 0.873 1.088 0.000) 1.395 3.756 ( -1.408 -1.657 0.000) 2.174 3.756 ( 1.408 -1.657 0.000) 2.174 3.888 ( -1.067 1.529 0.000) 1.865 3.888 ( 1.067 1.529 0.000) 1.865 3.948 ( -0.190 -1.480 0.000) 1.493 3.948 ( 0.190 -1.480 0.000) 1.493 4.080 ( -0.795 1.732 0.000) 1.906 4.080 ( 0.795 1.732 0.000) 1.906 4.163 ( -0.305 -2.054 0.000) 2.077 4.163 ( 0.305 -2.054 0.000) 2.077 4.402 ( -5.521 5.262 0.000) 7.627 4.402 ( 5.521 5.262 0.000) 7.627 4.534 ( -4.101 -1.274 0.000) 4.295 4.534 ( 4.101 -1.274 0.000) 4.295 4.895 ( -1.353 1.150 0.000) 1.775 4.895 ( 1.353 1.150 0.000) 1.775 4.922 ( -0.899 -0.358 0.000) 0.968 4.922 ( 0.899 -0.358 0.000) 0.968 5.800 ( -0.165 0.805 0.000) 0.821 5.800 ( 0.165 0.805 0.000) 0.821 5.838 ( -0.035 -1.020 0.000) 1.021 5.838 ( 0.035 -1.020 0.000) 1.021 6.570 ( -0.448 -0.222 0.000) 0.500 6.570 ( 0.448 -0.222 0.000) 0.500 6.625 ( -0.226 -3.445 0.000) 3.452 6.625 ( 0.226 -3.445 0.000) 3.452 7.842 ( -1.144 2.606 0.000) 2.846 7.842 ( 1.144 2.606 0.000) 2.846 7.943 ( -0.533 -2.724 0.000) 2.776 7.943 ( 0.533 -2.724 0.000) 2.776 8.150 ( -3.489 1.834 0.000) 3.942 8.150 ( 3.489 1.834 0.000) 3.942 8.237 ( -4.048 -3.124 0.000) 5.113 8.237 ( 4.048 -3.124 0.000) 5.113 8.622 ( -0.023 0.547 0.000) 0.548 8.622 ( 0.023 0.547 0.000) 0.548 8.635 ( -0.155 -0.187 0.000) 0.243 8.635 ( 0.155 -0.187 0.000) 0.243 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.000 -13.909 0.000) 13.909 0.874 ( 0.000 13.909 0.000) 13.909 1.075 ( 0.000 -7.567 0.000) 7.567 1.075 ( 0.000 7.567 0.000) 7.567 1.221 ( 0.000 -6.034 0.000) 6.034 1.221 ( 0.000 6.034 0.000) 6.034 1.239 ( 0.000 -12.116 0.000) 12.116 1.239 ( 0.000 12.116 0.000) 12.116 1.328 ( 0.000 -1.450 0.000) 1.450 1.328 ( 0.000 1.450 0.000) 1.450 1.504 ( 0.000 -7.553 0.000) 7.553 1.504 ( 0.000 7.553 0.000) 7.553 1.565 ( 0.000 -1.167 0.000) 1.167 1.565 ( 0.000 1.167 0.000) 1.167 1.677 ( 0.000 -13.822 0.000) 13.822 1.677 ( 0.000 13.822 0.000) 13.822 1.713 ( 0.000 -8.327 0.000) 8.327 1.713 ( 0.000 8.327 0.000) 8.327 1.768 ( 0.000 -3.635 0.000) 3.635 1.768 ( 0.000 3.635 0.000) 3.635 1.834 ( 0.000 -5.271 0.000) 5.271 1.834 ( 0.000 5.271 0.000) 5.271 1.890 ( 0.000 -2.531 0.000) 2.531 1.890 ( 0.000 2.531 0.000) 2.531 2.092 ( 0.000 -6.819 0.000) 6.819 2.092 ( 0.000 6.819 0.000) 6.819 2.150 ( 0.000 -2.836 0.000) 2.836 2.150 ( 0.000 2.836 0.000) 2.836 2.156 ( 0.000 -2.453 0.000) 2.453 2.156 ( 0.000 2.453 0.000) 2.453 2.180 ( 0.000 -0.868 0.000) 0.868 2.180 ( 0.000 0.868 0.000) 0.868 2.296 ( 0.000 -3.970 0.000) 3.970 2.296 ( 0.000 3.970 0.000) 3.970 2.306 ( 0.000 -5.575 0.000) 5.575 2.306 ( 0.000 5.575 0.000) 5.575 2.528 ( 0.000 -0.300 0.000) 0.300 2.528 ( 0.000 0.300 0.000) 0.300 2.639 ( 0.000 -4.652 0.000) 4.652 2.639 ( 0.000 4.652 0.000) 4.652 2.661 ( 0.000 -4.179 0.000) 4.179 2.661 ( 0.000 4.179 0.000) 4.179 2.726 ( 0.000 -3.319 0.000) 3.319 2.726 ( 0.000 3.319 0.000) 3.319 2.874 ( 0.000 -2.443 0.000) 2.443 2.874 ( 0.000 2.443 0.000) 2.443 2.893 ( 0.000 -1.758 0.000) 1.758 2.893 ( 0.000 1.758 0.000) 1.758 2.995 ( 0.000 -2.229 0.000) 2.229 2.995 ( 0.000 2.229 0.000) 2.229 3.022 ( 0.000 -0.172 0.000) 0.172 3.022 ( 0.000 0.172 0.000) 0.172 3.059 ( 0.000 -5.383 0.000) 5.383 3.059 ( 0.000 5.383 0.000) 5.383 3.066 ( 0.000 -0.638 0.000) 0.638 3.066 ( 0.000 0.638 0.000) 0.638 3.281 ( 0.000 -0.316 0.000) 0.316 3.281 ( 0.000 0.316 0.000) 0.316 3.290 ( 0.000 -1.393 0.000) 1.393 3.290 ( 0.000 1.393 0.000) 1.393 3.291 ( 0.000 -2.210 0.000) 2.210 3.291 ( 0.000 2.210 0.000) 2.210 3.399 ( 0.000 -0.833 0.000) 0.833 3.399 ( 0.000 0.833 0.000) 0.833 3.557 ( 0.000 -1.809 0.000) 1.809 3.557 ( 0.000 1.809 0.000) 1.809 3.636 ( 0.000 -2.007 0.000) 2.007 3.636 ( 0.000 2.007 0.000) 2.007 3.721 ( 0.000 -0.269 0.000) 0.269 3.721 ( 0.000 0.269 0.000) 0.269 3.747 ( 0.000 -3.628 0.000) 3.628 3.747 ( 0.000 3.628 0.000) 3.628 3.895 ( 0.000 -1.618 0.000) 1.618 3.895 ( 0.000 1.618 0.000) 1.618 3.922 ( 0.000 -0.936 0.000) 0.936 3.922 ( 0.000 0.936 0.000) 0.936 4.108 ( 0.000 -3.462 0.000) 3.462 4.108 ( 0.000 3.462 0.000) 3.462 4.118 ( 0.000 -1.677 0.000) 1.677 4.118 ( 0.000 1.677 0.000) 1.677 4.351 ( 0.000 -4.265 0.000) 4.265 4.351 ( 0.000 4.265 0.000) 4.265 4.632 ( 0.000 -0.186 0.000) 0.186 4.632 ( 0.000 0.186 0.000) 0.186 4.893 ( 0.000 -0.783 0.000) 0.783 4.893 ( 0.000 0.783 0.000) 0.783 4.945 ( 0.000 -0.412 0.000) 0.412 4.945 ( 0.000 0.412 0.000) 0.412 5.820 ( 0.000 -1.159 0.000) 1.159 5.820 ( 0.000 1.159 0.000) 1.159 5.822 ( 0.000 -0.736 0.000) 0.736 5.822 ( 0.000 0.736 0.000) 0.736 6.553 ( 0.000 -1.480 0.000) 1.480 6.553 ( 0.000 1.480 0.000) 1.480 6.558 ( 0.000 -0.204 0.000) 0.204 6.558 ( 0.000 0.204 0.000) 0.204 7.872 ( 0.000 -3.038 0.000) 3.038 7.872 ( 0.000 3.038 0.000) 3.038 7.948 ( 0.000 -1.499 0.000) 1.499 7.948 ( 0.000 1.499 0.000) 1.499 8.054 ( 0.000 -0.915 0.000) 0.915 8.054 ( 0.000 0.915 0.000) 0.915 8.272 ( 0.000 -2.452 0.000) 2.452 8.272 ( 0.000 2.452 0.000) 2.452 8.629 ( 0.000 -0.155 0.000) 0.155 8.629 ( 0.000 0.155 0.000) 0.155 8.634 ( 0.000 -0.429 0.000) 0.429 8.634 ( 0.000 0.429 0.000) 0.429 ======================= Grid point 17 (11/36) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 4.712 -12.086 0.000) 12.972 0.930 ( 4.712 12.086 0.000) 12.972 1.074 ( -0.539 -2.806 0.000) 2.857 1.074 ( -0.539 2.806 0.000) 2.857 1.225 ( -1.178 -11.080 0.000) 11.143 1.225 ( -1.178 11.080 0.000) 11.143 1.252 ( -0.129 -0.088 0.000) 0.156 1.252 ( -0.129 0.088 0.000) 0.156 1.345 ( 4.304 -5.726 0.000) 7.163 1.345 ( 4.304 5.726 0.000) 7.163 1.466 ( -2.318 -3.982 0.000) 4.608 1.466 ( -2.318 3.982 0.000) 4.608 1.558 ( 0.304 -1.250 0.000) 1.287 1.558 ( 0.304 1.250 0.000) 1.287 1.701 ( -1.401 -2.082 0.000) 2.509 1.701 ( -1.401 2.082 0.000) 2.509 1.730 ( 4.152 -10.426 0.000) 11.222 1.730 ( 4.152 10.426 0.000) 11.222 1.795 ( -0.085 -3.743 0.000) 3.744 1.795 ( -0.085 3.743 0.000) 3.744 1.874 ( -0.924 -1.291 0.000) 1.588 1.874 ( -0.924 1.291 0.000) 1.588 1.878 ( 4.538 -1.138 0.000) 4.679 1.878 ( 4.538 1.138 0.000) 4.679 2.072 ( -1.717 -3.054 0.000) 3.504 2.072 ( -1.717 3.054 0.000) 3.504 2.105 ( -4.879 -6.751 0.000) 8.329 2.105 ( -4.879 6.751 0.000) 8.329 2.136 ( -1.607 -0.707 0.000) 1.756 2.136 ( -1.607 0.707 0.000) 1.756 2.191 ( 2.528 -2.357 0.000) 3.456 2.191 ( 2.528 2.357 0.000) 3.456 2.284 ( -2.134 -2.074 0.000) 2.976 2.284 ( -2.134 2.074 0.000) 2.976 2.305 ( 0.155 -3.928 0.000) 3.931 2.305 ( 0.155 3.928 0.000) 3.931 2.523 ( 0.244 -1.222 0.000) 1.246 2.523 ( 0.244 1.222 0.000) 1.246 2.615 ( -3.349 -3.467 0.000) 4.820 2.615 ( -3.349 3.467 0.000) 4.820 2.666 ( 2.278 -2.458 0.000) 3.351 2.666 ( 2.278 2.458 0.000) 3.351 2.739 ( 0.154 -3.617 0.000) 3.621 2.739 ( 0.154 3.617 0.000) 3.621 2.886 ( -0.350 -2.472 0.000) 2.496 2.886 ( -0.350 2.472 0.000) 2.496 2.889 ( 1.224 -3.235 0.000) 3.459 2.889 ( 1.224 3.235 0.000) 3.459 2.976 ( -1.230 -1.702 0.000) 2.100 2.976 ( -1.230 1.702 0.000) 2.100 3.017 ( -0.172 -2.541 0.000) 2.546 3.017 ( -0.172 2.541 0.000) 2.546 3.040 ( -1.718 -4.379 0.000) 4.704 3.040 ( -1.718 4.379 0.000) 4.704 3.059 ( -0.782 -1.994 0.000) 2.141 3.059 ( -0.782 1.994 0.000) 2.141 3.293 ( 0.489 -2.022 0.000) 2.080 3.293 ( 0.489 2.022 0.000) 2.080 3.294 ( 0.239 -2.032 0.000) 2.046 3.294 ( 0.239 2.032 0.000) 2.046 3.313 ( 2.357 -1.590 0.000) 2.843 3.313 ( 2.357 1.590 0.000) 2.843 3.390 ( -0.926 -1.122 0.000) 1.455 3.390 ( -0.926 1.122 0.000) 1.455 3.564 ( 0.769 -1.841 0.000) 1.995 3.564 ( 0.769 1.841 0.000) 1.995 3.617 ( -1.507 -2.113 0.000) 2.595 3.617 ( -1.507 2.113 0.000) 2.595 3.721 ( -0.001 -0.435 0.000) 0.435 3.721 ( -0.001 0.435 0.000) 0.435 3.737 ( -0.789 -3.023 0.000) 3.124 3.737 ( -0.789 3.023 0.000) 3.124 3.904 ( 0.748 -2.122 0.000) 2.250 3.904 ( 0.748 2.122 0.000) 2.250 3.922 ( -0.015 -1.087 0.000) 1.087 3.922 ( -0.015 1.087 0.000) 1.087 4.113 ( 0.432 -3.106 0.000) 3.135 4.113 ( 0.432 3.106 0.000) 3.135 4.121 ( 0.190 -1.900 0.000) 1.909 4.121 ( 0.190 1.900 0.000) 1.909 4.391 ( 3.739 -4.204 0.000) 5.626 4.391 ( 3.739 4.204 0.000) 5.626 4.587 ( -4.151 -2.364 0.000) 4.777 4.587 ( -4.151 2.364 0.000) 4.777 4.898 ( 0.470 -0.881 0.000) 0.998 4.898 ( 0.470 0.881 0.000) 0.998 4.935 ( -0.956 -0.518 0.000) 1.087 4.935 ( -0.956 0.518 0.000) 1.087 5.818 ( -0.093 -1.139 0.000) 1.143 5.818 ( -0.093 1.139 0.000) 1.143 5.820 ( -0.149 -0.892 0.000) 0.905 5.820 ( -0.149 0.892 0.000) 0.905 6.564 ( 0.960 -1.478 0.000) 1.762 6.564 ( 0.960 1.478 0.000) 1.762 6.572 ( 0.948 -0.684 0.000) 1.169 6.572 ( 0.948 0.684 0.000) 1.169 7.877 ( 0.459 -2.990 0.000) 3.025 7.877 ( 0.459 2.990 0.000) 3.025 7.921 ( -1.774 -2.224 0.000) 2.845 7.921 ( -1.774 2.224 0.000) 2.845 8.105 ( 3.990 -1.588 0.000) 4.294 8.105 ( 3.990 1.588 0.000) 4.294 8.249 ( -2.220 -2.450 0.000) 3.306 8.249 ( -2.220 2.450 0.000) 3.306 8.629 ( 0.055 -0.232 0.000) 0.238 8.629 ( 0.055 0.232 0.000) 0.238 8.633 ( -0.095 -0.410 0.000) 0.421 8.633 ( -0.095 0.410 0.000) 0.421 ======================= Grid point 19 (12/36) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -4.220 -7.423 0.000) 8.538 1.027 ( 4.220 -7.423 0.000) 8.538 1.027 ( -4.220 7.423 0.000) 8.538 1.027 ( 4.220 7.423 0.000) 8.538 1.221 ( -1.266 -6.889 0.000) 7.004 1.221 ( 1.266 -6.889 0.000) 7.004 1.221 ( -1.266 6.889 0.000) 7.004 1.221 ( 1.266 6.889 0.000) 7.004 1.431 ( -2.086 -2.678 0.000) 3.395 1.431 ( 2.086 -2.678 0.000) 3.395 1.431 ( -2.086 2.678 0.000) 3.395 1.431 ( 2.086 2.678 0.000) 3.395 1.625 ( -5.846 -3.021 0.000) 6.580 1.625 ( 5.846 -3.021 0.000) 6.580 1.625 ( -5.846 3.021 0.000) 6.580 1.625 ( 5.846 3.021 0.000) 6.580 1.783 ( -0.644 -2.658 0.000) 2.735 1.783 ( 0.644 -2.658 0.000) 2.735 1.783 ( -0.644 2.658 0.000) 2.735 1.783 ( 0.644 2.658 0.000) 2.735 1.900 ( -3.255 -2.743 0.000) 4.256 1.900 ( 3.255 -2.743 0.000) 4.256 1.900 ( -3.255 2.743 0.000) 4.256 1.900 ( 3.255 2.743 0.000) 4.256 2.042 ( -0.493 -8.033 0.000) 8.048 2.042 ( 0.493 -8.033 0.000) 8.048 2.042 ( -0.493 8.033 0.000) 8.048 2.042 ( 0.493 8.033 0.000) 8.048 2.168 ( -4.080 -1.628 0.000) 4.393 2.168 ( -4.080 1.628 0.000) 4.393 2.168 ( 4.080 -1.628 0.000) 4.393 2.168 ( 4.080 1.628 0.000) 4.393 2.285 ( -1.997 -5.993 0.000) 6.317 2.285 ( 1.997 -5.993 0.000) 6.317 2.285 ( -1.997 5.993 0.000) 6.317 2.285 ( 1.997 5.993 0.000) 6.317 2.552 ( -2.544 -1.979 0.000) 3.223 2.552 ( 2.544 -1.979 0.000) 3.223 2.552 ( -2.544 1.979 0.000) 3.223 2.552 ( 2.544 1.979 0.000) 3.223 2.715 ( -2.286 -2.117 0.000) 3.116 2.715 ( 2.286 -2.117 0.000) 3.116 2.715 ( -2.286 2.117 0.000) 3.116 2.715 ( 2.286 2.117 0.000) 3.116 2.893 ( -0.831 -3.511 0.000) 3.608 2.893 ( 0.831 -3.511 0.000) 3.608 2.893 ( -0.831 3.511 0.000) 3.608 2.893 ( 0.831 3.511 0.000) 3.608 2.985 ( -2.186 -2.830 0.000) 3.576 2.985 ( 2.186 -2.830 0.000) 3.576 2.985 ( -2.186 2.830 0.000) 3.576 2.985 ( 2.186 2.830 0.000) 3.576 3.038 ( -1.090 -2.265 0.000) 2.514 3.038 ( 1.090 -2.265 0.000) 2.514 3.038 ( -1.090 2.265 0.000) 2.514 3.038 ( 1.090 2.265 0.000) 2.514 3.298 ( -0.031 -1.684 0.000) 1.684 3.298 ( 0.031 -1.684 0.000) 1.684 3.298 ( -0.031 1.684 0.000) 1.684 3.298 ( 0.031 1.684 0.000) 1.684 3.360 ( -2.043 -1.378 0.000) 2.464 3.360 ( 2.043 -1.378 0.000) 2.464 3.360 ( -2.043 1.378 0.000) 2.464 3.360 ( 2.043 1.378 0.000) 2.464 3.587 ( -1.407 -1.943 0.000) 2.399 3.587 ( 1.407 -1.943 0.000) 2.399 3.587 ( -1.407 1.943 0.000) 2.399 3.587 ( 1.407 1.943 0.000) 2.399 3.724 ( -0.420 -1.734 0.000) 1.785 3.724 ( 0.420 -1.734 0.000) 1.785 3.724 ( -0.420 1.734 0.000) 1.785 3.724 ( 0.420 1.734 0.000) 1.785 3.918 ( -0.481 -1.670 0.000) 1.738 3.918 ( 0.481 -1.670 0.000) 1.738 3.918 ( -0.481 1.670 0.000) 1.738 3.918 ( 0.481 1.670 0.000) 1.738 4.121 ( -0.239 -2.421 0.000) 2.432 4.121 ( 0.239 -2.421 0.000) 2.432 4.121 ( -0.239 2.421 0.000) 2.432 4.121 ( 0.239 2.421 0.000) 2.432 4.486 ( -5.384 -3.760 0.000) 6.567 4.486 ( 5.384 -3.760 0.000) 6.567 4.486 ( -5.384 3.760 0.000) 6.567 4.486 ( 5.384 3.760 0.000) 6.567 4.913 ( -1.043 -0.730 0.000) 1.274 4.913 ( 1.043 -0.730 0.000) 1.274 4.913 ( -1.043 0.730 0.000) 1.274 4.913 ( 1.043 0.730 0.000) 1.274 5.818 ( -0.060 -1.085 0.000) 1.086 5.818 ( 0.060 -1.085 0.000) 1.086 5.818 ( -0.060 1.085 0.000) 1.086 5.818 ( 0.060 1.085 0.000) 1.086 6.580 ( -0.290 -1.425 0.000) 1.454 6.580 ( 0.290 -1.425 0.000) 1.454 6.580 ( -0.290 1.425 0.000) 1.454 6.580 ( 0.290 1.425 0.000) 1.454 7.892 ( -1.090 -2.787 0.000) 2.992 7.892 ( 1.090 -2.787 0.000) 2.992 7.892 ( -1.090 2.787 0.000) 2.992 7.892 ( 1.090 2.787 0.000) 2.992 8.187 ( -3.849 -2.281 0.000) 4.474 8.187 ( 3.849 -2.281 0.000) 4.474 8.187 ( -3.849 2.281 0.000) 4.474 8.187 ( 3.849 2.281 0.000) 4.474 8.631 ( -0.100 -0.347 0.000) 0.361 8.631 ( 0.100 -0.347 0.000) 0.361 8.631 ( -0.100 0.347 0.000) 0.361 8.631 ( 0.100 0.347 0.000) 0.361 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.000 0.000 16.315) 16.315 0.483 ( 0.000 0.000 21.319) 21.319 0.595 ( 0.000 0.000 25.614) 25.614 0.998 ( 0.000 0.000 8.639) 8.639 1.176 ( 0.000 0.000 0.062) 0.062 1.188 ( 0.000 0.000 1.068) 1.068 1.213 ( 0.000 0.000 4.773) 4.773 1.300 ( 0.000 0.000 -7.940) 7.940 1.301 ( 0.000 0.000 3.001) 3.001 1.383 ( 0.000 0.000 3.612) 3.612 1.410 ( 0.000 0.000 2.292) 2.292 1.443 ( 0.000 0.000 0.013) 0.013 1.577 ( 0.000 0.000 -7.771) 7.771 1.582 ( 0.000 0.000 -6.273) 6.273 1.633 ( 0.000 0.000 -3.198) 3.198 1.670 ( 0.000 0.000 -1.929) 1.929 1.715 ( 0.000 0.000 2.722) 2.722 1.782 ( 0.000 0.000 -0.767) 0.767 1.786 ( 0.000 0.000 -7.123) 7.123 1.808 ( 0.000 0.000 1.720) 1.720 1.849 ( 0.000 0.000 3.771) 3.771 1.878 ( 0.000 0.000 -7.080) 7.080 1.945 ( 0.000 0.000 -1.453) 1.453 1.955 ( 0.000 0.000 -3.279) 3.279 2.029 ( 0.000 0.000 -1.371) 1.371 2.041 ( 0.000 0.000 3.185) 3.185 2.083 ( 0.000 0.000 -8.552) 8.552 2.108 ( 0.000 0.000 -0.054) 0.054 2.144 ( 0.000 0.000 3.667) 3.667 2.226 ( 0.000 0.000 -2.221) 2.221 2.257 ( 0.000 0.000 2.812) 2.812 2.266 ( 0.000 0.000 -5.816) 5.816 2.329 ( 0.000 0.000 9.064) 9.064 2.373 ( 0.000 0.000 3.811) 3.811 2.411 ( 0.000 0.000 -4.390) 4.390 2.455 ( 0.000 0.000 2.225) 2.225 2.456 ( 0.000 0.000 1.479) 1.479 2.472 ( 0.000 0.000 6.807) 6.807 2.497 ( 0.000 0.000 -4.403) 4.403 2.600 ( 0.000 0.000 0.390) 0.390 2.634 ( 0.000 0.000 -0.073) 0.073 2.748 ( 0.000 0.000 2.503) 2.503 2.775 ( 0.000 0.000 0.126) 0.126 2.778 ( 0.000 0.000 -5.516) 5.516 2.822 ( 0.000 0.000 0.097) 0.097 2.893 ( 0.000 0.000 1.657) 1.657 2.910 ( 0.000 0.000 0.682) 0.682 2.919 ( 0.000 0.000 0.281) 0.281 2.919 ( 0.000 0.000 0.028) 0.028 3.005 ( 0.000 0.000 -2.171) 2.171 3.030 ( 0.000 0.000 -1.888) 1.888 3.041 ( 0.000 0.000 -1.049) 1.049 3.063 ( 0.000 0.000 1.916) 1.916 3.116 ( 0.000 0.000 2.181) 2.181 3.117 ( 0.000 0.000 -1.057) 1.057 3.129 ( 0.000 0.000 -3.743) 3.743 3.149 ( 0.000 0.000 1.818) 1.818 3.183 ( 0.000 0.000 0.215) 0.215 3.290 ( 0.000 0.000 0.518) 0.518 3.349 ( 0.000 0.000 -1.788) 1.788 3.374 ( 0.000 0.000 -3.669) 3.669 3.398 ( 0.000 0.000 -2.854) 2.854 3.425 ( 0.000 0.000 -2.053) 2.053 3.468 ( 0.000 0.000 0.442) 0.442 3.483 ( 0.000 0.000 -2.587) 2.587 3.532 ( 0.000 0.000 0.075) 0.075 3.600 ( 0.000 0.000 -0.384) 0.384 3.620 ( 0.000 0.000 2.409) 2.409 3.664 ( 0.000 0.000 2.279) 2.279 3.700 ( 0.000 0.000 1.239) 1.239 3.735 ( 0.000 0.000 -1.956) 1.956 3.841 ( 0.000 0.000 -0.161) 0.161 3.860 ( 0.000 0.000 0.320) 0.320 3.871 ( 0.000 0.000 2.901) 2.901 3.994 ( 0.000 0.000 1.745) 1.745 4.021 ( 0.000 0.000 1.202) 1.202 4.045 ( 0.000 0.000 0.476) 0.476 4.143 ( 0.000 0.000 -0.526) 0.526 4.154 ( 0.000 0.000 -0.790) 0.790 4.162 ( 0.000 0.000 -0.868) 0.868 4.199 ( 0.000 0.000 -0.017) 0.017 4.244 ( 0.000 0.000 -1.608) 1.608 4.537 ( 0.000 0.000 2.043) 2.043 4.547 ( 0.000 0.000 1.577) 1.577 4.828 ( 0.000 0.000 0.263) 0.263 4.884 ( 0.000 0.000 -1.517) 1.517 5.067 ( 0.000 0.000 7.051) 7.051 5.343 ( 0.000 0.000 -0.300) 0.300 5.787 ( 0.000 0.000 0.183) 0.183 5.802 ( 0.000 0.000 -0.452) 0.452 5.853 ( 0.000 0.000 0.205) 0.205 5.863 ( 0.000 0.000 0.199) 0.199 6.561 ( 0.000 0.000 -0.832) 0.832 6.565 ( 0.000 0.000 -0.430) 0.430 6.614 ( 0.000 0.000 1.291) 1.291 6.664 ( 0.000 0.000 -0.220) 0.220 7.761 ( 0.000 0.000 -1.408) 1.408 7.761 ( 0.000 0.000 -1.300) 1.300 8.019 ( 0.000 0.000 1.836) 1.836 8.024 ( 0.000 0.000 0.755) 0.755 8.058 ( 0.000 0.000 0.922) 0.922 8.078 ( 0.000 0.000 -0.395) 0.395 8.188 ( 0.000 0.000 0.322) 0.322 8.345 ( 0.000 0.000 -3.335) 3.335 8.594 ( 0.000 0.000 -0.012) 0.012 8.613 ( 0.000 0.000 0.141) 0.141 8.685 ( 0.000 0.000 3.867) 3.867 8.871 ( 0.000 0.000 -0.975) 0.975 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 11.568 0.000 12.374) 16.939 0.585 ( 9.291 0.000 16.862) 19.252 0.843 ( 20.420 0.000 15.039) 25.360 1.009 ( -9.748 0.000 5.789) 11.337 1.017 ( 1.276 0.000 6.570) 6.693 1.073 ( -10.543 0.000 6.120) 12.190 1.174 ( -4.443 0.000 1.858) 4.816 1.351 ( 5.204 0.000 -9.182) 10.554 1.360 ( 6.278 0.000 1.219) 6.395 1.409 ( 0.218 0.000 0.410) 0.464 1.418 ( -0.201 0.000 1.402) 1.416 1.516 ( 4.051 0.000 -0.752) 4.120 1.561 ( -1.782 0.000 -5.295) 5.587 1.591 ( -4.098 0.000 -1.095) 4.241 1.630 ( -3.317 0.000 -2.783) 4.330 1.650 ( 6.538 0.000 -5.315) 8.426 1.669 ( -4.305 0.000 0.170) 4.308 1.724 ( -3.998 0.000 -2.991) 4.993 1.760 ( 0.404 0.000 1.026) 1.103 1.831 ( -10.370 0.000 3.531) 10.955 1.850 ( 4.640 0.000 -1.169) 4.785 1.905 ( 1.861 0.000 0.623) 1.963 1.925 ( -1.211 0.000 -3.540) 3.741 1.982 ( 1.476 0.000 -2.198) 2.648 1.994 ( 5.458 0.000 -4.116) 6.836 2.039 ( -4.266 0.000 -5.656) 7.084 2.079 ( -1.939 0.000 -1.179) 2.269 2.100 ( 1.966 0.000 1.888) 2.726 2.170 ( 1.186 0.000 3.537) 3.731 2.206 ( -2.223 0.000 -2.009) 2.996 2.245 ( 0.164 0.000 2.954) 2.958 2.276 ( -1.166 0.000 2.708) 2.948 2.301 ( 0.183 0.000 -1.793) 1.803 2.358 ( -2.938 0.000 -0.666) 3.013 2.376 ( 0.435 0.000 4.228) 4.250 2.435 ( -2.421 0.000 6.504) 6.940 2.458 ( 0.913 0.000 -4.006) 4.108 2.508 ( -1.254 0.000 -0.078) 1.257 2.526 ( 3.686 0.000 -1.445) 3.959 2.634 ( 4.183 0.000 0.963) 4.292 2.678 ( 2.924 0.000 -1.628) 3.347 2.751 ( 0.526 0.000 0.063) 0.530 2.759 ( -2.719 0.000 0.199) 2.727 2.795 ( 1.109 0.000 -2.708) 2.926 2.819 ( -5.609 0.000 -1.031) 5.703 2.842 ( 1.097 0.000 0.077) 1.100 2.848 ( -2.914 0.000 0.874) 3.042 2.903 ( -1.187 0.000 0.667) 1.362 2.924 ( -0.024 0.000 -0.093) 0.096 2.982 ( -2.843 0.000 -1.675) 3.299 3.029 ( 1.101 0.000 -1.168) 1.605 3.071 ( -0.663 0.000 0.612) 0.902 3.074 ( 1.576 0.000 0.338) 1.612 3.106 ( 0.016 0.000 0.738) 0.738 3.134 ( 1.899 0.000 -1.262) 2.280 3.154 ( 0.882 0.000 0.958) 1.302 3.179 ( 3.083 0.000 -2.114) 3.738 3.203 ( 1.756 0.000 -0.054) 1.757 3.275 ( -1.434 0.000 -0.274) 1.460 3.322 ( -2.949 0.000 0.180) 2.955 3.341 ( -0.065 0.000 -2.641) 2.642 3.386 ( -1.133 0.000 -3.144) 3.342 3.451 ( 0.697 0.000 -2.422) 2.520 3.476 ( 0.828 0.000 1.493) 1.707 3.477 ( -0.722 0.000 -2.584) 2.683 3.530 ( -0.655 0.000 0.942) 1.148 3.587 ( -1.011 0.000 0.758) 1.264 3.599 ( -0.763 0.000 -0.418) 0.870 3.677 ( 0.509 0.000 1.324) 1.418 3.696 ( -0.428 0.000 0.247) 0.494 3.758 ( 2.048 0.000 -0.154) 2.053 3.831 ( -1.011 0.000 0.037) 1.012 3.862 ( 0.231 0.000 0.944) 0.971 3.875 ( 0.083 0.000 2.625) 2.626 3.962 ( -0.945 0.000 1.204) 1.531 4.012 ( -1.679 0.000 -0.008) 1.679 4.071 ( 2.643 0.000 2.220) 3.452 4.142 ( -0.028 0.000 3.176) 3.176 4.147 ( 0.313 0.000 -0.530) 0.616 4.155 ( 0.014 0.000 -0.716) 0.716 4.226 ( 0.732 0.000 -3.095) 3.180 4.262 ( 0.426 0.000 -1.685) 1.738 4.538 ( 0.108 0.000 1.969) 1.972 4.546 ( -0.181 0.000 1.639) 1.649 4.840 ( 1.181 0.000 0.359) 1.234 4.889 ( 0.094 0.000 -1.185) 1.189 5.046 ( -1.740 0.000 6.871) 7.088 5.133 ( -9.882 0.000 9.177) 13.487 5.787 ( 0.038 0.000 0.234) 0.237 5.799 ( -0.332 0.000 0.179) 0.378 5.853 ( 0.038 0.000 -0.104) 0.111 5.860 ( -0.152 0.000 0.049) 0.160 6.569 ( 1.338 0.000 -0.132) 1.344 6.603 ( -0.078 0.000 1.027) 1.030 6.669 ( 2.484 0.000 -2.342) 3.414 6.702 ( 2.824 0.000 -3.603) 4.578 7.761 ( 0.001 0.000 -1.366) 1.366 7.761 ( -0.015 0.000 -1.312) 1.312 8.025 ( 0.529 0.000 1.687) 1.768 8.044 ( 2.169 0.000 0.620) 2.256 8.052 ( -0.536 0.000 1.042) 1.172 8.138 ( 1.101 0.000 -0.689) 1.299 8.185 ( 2.129 0.000 -2.730) 3.462 8.323 ( -2.126 0.000 -3.552) 4.140 8.602 ( 0.582 0.000 0.009) 0.582 8.613 ( -0.014 0.000 0.215) 0.215 8.685 ( 0.194 0.000 3.656) 3.662 8.779 ( -5.461 0.000 3.693) 6.593 ======================= Grid point 37 (15/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -12.369 0.000 8.397) 14.950 0.765 ( 12.369 0.000 8.397) 14.950 0.814 ( -12.746 0.000 10.479) 16.500 0.814 ( 12.746 0.000 10.479) 16.500 1.089 ( -4.086 0.000 4.193) 5.854 1.089 ( 4.086 0.000 4.193) 5.854 1.289 ( -17.781 0.000 2.199) 17.917 1.289 ( 17.781 0.000 2.199) 17.917 1.413 ( -0.241 0.000 0.051) 0.246 1.413 ( 0.241 0.000 0.051) 0.246 1.483 ( -4.385 0.000 -1.486) 4.630 1.483 ( 4.385 0.000 -1.486) 4.630 1.529 ( -0.611 0.000 -2.184) 2.268 1.529 ( 0.611 0.000 -2.184) 2.268 1.586 ( -3.597 0.000 -0.809) 3.687 1.586 ( 3.597 0.000 -0.809) 3.687 1.706 ( -2.826 0.000 -1.976) 3.448 1.706 ( 2.826 0.000 -1.976) 3.448 1.758 ( -2.631 0.000 -1.669) 3.116 1.758 ( 2.631 0.000 -1.669) 3.116 1.925 ( -1.833 0.000 -5.073) 5.394 1.925 ( 1.833 0.000 -5.073) 5.394 1.954 ( -3.078 0.000 0.306) 3.093 1.954 ( 3.078 0.000 0.306) 3.093 1.979 ( -3.064 0.000 -0.780) 3.162 1.979 ( 3.064 0.000 -0.780) 3.162 2.135 ( -4.758 0.000 -2.007) 5.164 2.135 ( 4.758 0.000 -2.007) 5.164 2.169 ( -3.063 0.000 2.859) 4.189 2.169 ( 3.063 0.000 2.859) 4.189 2.243 ( -2.237 0.000 1.885) 2.925 2.243 ( 2.237 0.000 1.885) 2.925 2.320 ( -2.454 0.000 -0.214) 2.464 2.320 ( 2.454 0.000 -0.214) 2.464 2.395 ( -1.518 0.000 5.214) 5.431 2.395 ( 1.518 0.000 5.214) 5.431 2.474 ( -1.252 0.000 -3.722) 3.927 2.474 ( 1.252 0.000 -3.722) 3.927 2.635 ( -6.477 0.000 -1.573) 6.665 2.635 ( 6.477 0.000 -1.573) 6.665 2.731 ( -3.926 0.000 2.339) 4.571 2.731 ( 3.926 0.000 2.339) 4.571 2.732 ( -2.549 0.000 -2.412) 3.509 2.732 ( 2.549 0.000 -2.412) 3.509 2.815 ( -0.881 0.000 0.040) 0.882 2.815 ( 0.881 0.000 0.040) 0.882 2.873 ( -1.665 0.000 -0.453) 1.726 2.873 ( 1.665 0.000 -0.453) 1.726 2.934 ( -1.513 0.000 -0.830) 1.725 2.934 ( 1.513 0.000 -0.830) 1.725 3.049 ( -1.123 0.000 -0.908) 1.444 3.049 ( 1.123 0.000 -0.908) 1.444 3.100 ( -0.849 0.000 1.075) 1.370 3.100 ( 0.849 0.000 1.075) 1.370 3.162 ( -0.798 0.000 -0.685) 1.052 3.162 ( 0.798 0.000 -0.685) 1.052 3.236 ( -2.450 0.000 -1.547) 2.898 3.236 ( 2.450 0.000 -1.547) 2.898 3.257 ( -3.369 0.000 0.245) 3.378 3.257 ( 3.369 0.000 0.245) 3.378 3.359 ( -1.428 0.000 -2.539) 2.913 3.359 ( 1.428 0.000 -2.539) 2.913 3.460 ( -0.633 0.000 -2.228) 2.316 3.460 ( 0.633 0.000 -2.228) 2.316 3.501 ( -1.675 0.000 2.474) 2.988 3.501 ( 1.675 0.000 2.474) 2.988 3.586 ( -0.587 0.000 -0.997) 1.157 3.586 ( 0.587 0.000 -0.997) 1.157 3.686 ( -0.497 0.000 0.376) 0.624 3.686 ( 0.497 0.000 0.376) 0.624 3.801 ( -1.926 0.000 0.378) 1.963 3.801 ( 1.926 0.000 0.378) 1.963 3.870 ( -0.452 0.000 1.894) 1.947 3.870 ( 0.452 0.000 1.894) 1.947 3.974 ( -1.717 0.000 0.245) 1.734 3.974 ( 1.717 0.000 0.245) 1.734 4.125 ( -2.096 0.000 2.792) 3.491 4.125 ( 2.096 0.000 2.792) 3.491 4.153 ( -0.217 0.000 -0.588) 0.627 4.153 ( 0.217 0.000 -0.588) 0.627 4.247 ( -1.367 0.000 -2.043) 2.459 4.247 ( 1.367 0.000 -2.043) 2.459 4.541 ( -0.211 0.000 1.799) 1.811 4.541 ( 0.211 0.000 1.799) 1.811 4.872 ( -1.687 0.000 0.157) 1.694 4.872 ( 1.687 0.000 0.157) 1.694 5.034 ( -1.469 0.000 6.811) 6.968 5.034 ( 1.469 0.000 6.811) 6.968 5.791 ( -0.353 0.000 0.437) 0.562 5.791 ( 0.353 0.000 0.437) 0.562 5.856 ( -0.242 0.000 -0.217) 0.325 5.856 ( 0.242 0.000 -0.217) 0.325 6.594 ( -0.902 0.000 0.597) 1.082 6.594 ( 0.902 0.000 0.597) 1.082 6.709 ( -1.464 0.000 -2.403) 2.814 6.709 ( 1.464 0.000 -2.403) 2.814 7.761 ( -0.026 0.000 -1.323) 1.324 7.761 ( 0.026 0.000 -1.323) 1.324 8.038 ( -0.754 0.000 1.350) 1.546 8.038 ( 0.754 0.000 1.350) 1.546 8.099 ( -2.982 0.000 0.686) 3.060 8.099 ( 2.982 0.000 0.686) 3.060 8.263 ( -3.790 0.000 -4.184) 5.645 8.263 ( 3.790 0.000 -4.184) 5.645 8.611 ( -0.271 0.000 0.229) 0.354 8.611 ( 0.271 0.000 0.229) 0.354 8.705 ( -2.106 0.000 3.628) 4.195 8.705 ( 2.106 0.000 3.628) 4.195 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 4.258 12.267) 12.985 0.459 ( 0.000 9.473 11.562) 14.947 0.909 ( 0.000 19.494 17.016) 25.876 1.042 ( 0.000 4.875 7.986) 9.356 1.188 ( 0.000 0.597 0.023) 0.598 1.206 ( 0.000 1.669 0.096) 1.672 1.213 ( 0.000 -1.457 -2.494) 2.889 1.264 ( 0.000 -1.482 1.752) 2.294 1.274 ( 0.000 -2.202 2.134) 3.066 1.385 ( 0.000 -1.484 0.005) 1.484 1.430 ( 0.000 -0.336 -0.398) 0.521 1.466 ( 0.000 5.986 2.790) 6.604 1.533 ( 0.000 -5.347 -9.562) 10.956 1.571 ( 0.000 -5.128 -4.055) 6.538 1.580 ( 0.000 0.413 -3.641) 3.664 1.670 ( 0.000 -0.602 -1.477) 1.595 1.704 ( 0.000 -5.590 -4.839) 7.393 1.736 ( 0.000 1.700 -1.072) 2.009 1.763 ( 0.000 0.012 3.511) 3.511 1.792 ( 0.000 -4.117 -3.871) 5.651 1.877 ( 0.000 3.761 -3.939) 5.446 1.922 ( 0.000 4.160 2.743) 4.983 1.926 ( 0.000 -0.423 -1.571) 1.627 1.983 ( 0.000 -0.606 -1.009) 1.177 2.036 ( 0.000 -0.124 1.849) 1.853 2.057 ( 0.000 -0.330 -6.070) 6.079 2.085 ( 0.000 1.010 -2.502) 2.698 2.146 ( 0.000 -4.196 -1.638) 4.504 2.148 ( 0.000 2.948 1.561) 3.336 2.194 ( 0.000 4.149 4.740) 6.300 2.248 ( 0.000 -0.639 2.846) 2.917 2.258 ( 0.000 -4.040 -4.218) 5.840 2.303 ( 0.000 0.029 8.360) 8.360 2.317 ( 0.000 -2.572 1.884) 3.188 2.420 ( 0.000 -0.272 2.373) 2.388 2.456 ( 0.000 1.556 1.947) 2.492 2.457 ( 0.000 0.954 0.002) 0.954 2.483 ( 0.000 2.761 1.094) 2.970 2.551 ( 0.000 -2.121 -0.971) 2.333 2.580 ( 0.000 3.855 -1.130) 4.017 2.717 ( 0.000 3.912 0.535) 3.949 2.726 ( 0.000 -2.167 2.148) 3.051 2.772 ( 0.000 -0.403 -0.155) 0.432 2.781 ( 0.000 -0.546 -4.905) 4.935 2.814 ( 0.000 -4.981 2.430) 5.543 2.864 ( 0.000 3.718 -0.532) 3.756 2.869 ( 0.000 -3.293 -0.500) 3.331 2.947 ( 0.000 1.581 0.387) 1.627 2.954 ( 0.000 -2.300 -0.457) 2.345 2.969 ( 0.000 2.761 -1.659) 3.221 3.020 ( 0.000 -1.313 -1.118) 1.724 3.044 ( 0.000 -1.688 1.351) 2.162 3.092 ( 0.000 1.732 0.634) 1.844 3.094 ( 0.000 -2.109 -0.878) 2.285 3.107 ( 0.000 -1.307 1.890) 2.298 3.146 ( 0.000 0.367 -1.785) 1.823 3.150 ( 0.000 1.133 -2.955) 3.164 3.195 ( 0.000 1.656 0.583) 1.756 3.277 ( 0.000 -0.880 -0.090) 0.885 3.313 ( 0.000 -2.806 -2.683) 3.882 3.351 ( 0.000 -1.688 -1.695) 2.392 3.372 ( 0.000 -1.468 -2.809) 3.169 3.418 ( 0.000 -0.536 -1.684) 1.767 3.429 ( 0.000 -4.594 -0.965) 4.694 3.493 ( 0.000 1.734 0.326) 1.764 3.563 ( 0.000 2.754 0.892) 2.895 3.613 ( 0.000 1.000 0.324) 1.051 3.655 ( 0.000 2.540 2.017) 3.243 3.677 ( 0.000 -0.696 2.302) 2.404 3.719 ( 0.000 2.337 -1.008) 2.545 3.732 ( 0.000 -0.341 -1.407) 1.447 3.836 ( 0.000 -0.950 -0.526) 1.086 3.862 ( 0.000 0.491 -0.069) 0.495 3.869 ( 0.000 -0.172 3.057) 3.062 3.981 ( 0.000 -1.279 1.661) 2.097 4.015 ( 0.000 -0.726 1.525) 1.689 4.047 ( 0.000 -1.065 1.676) 1.986 4.056 ( 0.000 -1.322 2.031) 2.424 4.152 ( 0.000 -0.733 -0.959) 1.208 4.180 ( 0.000 1.865 -0.071) 1.866 4.230 ( 0.000 -1.100 -2.086) 2.358 4.331 ( 0.000 6.575 -7.262) 9.797 4.543 ( 0.000 0.078 0.314) 0.324 4.556 ( 0.000 0.717 -0.250) 0.759 4.839 ( 0.000 1.123 0.474) 1.219 4.893 ( 0.000 0.948 -0.935) 1.331 5.045 ( 0.000 -2.265 6.139) 6.544 5.177 ( 0.000 -11.127 7.599) 13.475 5.791 ( 0.000 0.501 0.236) 0.554 5.803 ( 0.000 0.206 -0.204) 0.290 5.849 ( 0.000 -0.444 0.210) 0.491 5.857 ( 0.000 -0.548 0.199) 0.583 6.551 ( 0.000 -0.776 -0.379) 0.864 6.561 ( 0.000 -0.355 -0.416) 0.546 6.599 ( 0.000 -1.221 1.286) 1.774 6.643 ( 0.000 -2.142 -0.130) 2.146 7.775 ( 0.000 1.544 -1.187) 1.947 7.812 ( 0.000 3.708 -3.768) 5.286 8.007 ( 0.000 -1.289 1.249) 1.795 8.013 ( 0.000 -3.681 0.807) 3.769 8.027 ( 0.000 0.331 0.628) 0.710 8.076 ( 0.000 -0.269 -0.284) 0.391 8.212 ( 0.000 1.758 0.613) 1.862 8.332 ( 0.000 -1.331 -2.818) 3.116 8.600 ( 0.000 0.611 -0.007) 0.611 8.617 ( 0.000 0.338 0.123) 0.359 8.677 ( 0.000 -0.773 3.208) 3.300 8.766 ( 0.000 -6.522 4.324) 7.825 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 11.056 3.740 8.555) 14.471 0.665 ( 14.170 7.568 9.125) 18.475 1.006 ( 1.649 8.413 6.311) 10.645 1.034 ( -3.212 4.598 6.398) 8.509 1.071 ( 2.168 7.211 8.529) 11.377 1.105 ( -6.060 3.601 5.860) 9.167 1.192 ( -3.806 1.380 1.507) 4.319 1.289 ( 3.726 -5.513 -4.995) 8.320 1.346 ( 4.001 -1.171 -1.093) 4.309 1.420 ( 1.330 0.253 -0.384) 1.407 1.441 ( 1.212 1.397 -0.777) 2.005 1.496 ( 2.237 -0.622 -1.857) 2.972 1.547 ( -0.651 -3.397 -2.291) 4.149 1.568 ( 1.266 -1.815 -4.118) 4.675 1.610 ( -1.773 0.513 -5.947) 6.226 1.643 ( 0.361 -2.448 0.287) 2.491 1.689 ( -1.458 1.946 -1.955) 3.120 1.722 ( -2.403 0.582 -1.365) 2.824 1.750 ( 1.322 -0.896 -1.060) 1.917 1.830 ( 0.054 -2.581 0.200) 2.589 1.843 ( 0.957 -2.776 -4.313) 5.218 1.870 ( -7.555 2.043 1.561) 7.980 1.916 ( -1.800 -0.545 -0.580) 1.968 1.962 ( 0.497 1.365 -0.684) 1.605 2.009 ( -3.595 -2.132 -5.863) 7.200 2.064 ( 2.630 1.590 1.190) 3.295 2.088 ( -3.013 -0.758 1.156) 3.315 2.106 ( 2.350 0.078 -1.759) 2.936 2.178 ( -0.993 0.666 1.203) 1.696 2.193 ( 0.937 2.460 4.737) 5.419 2.241 ( 0.145 -2.428 0.721) 2.537 2.292 ( -0.126 -1.238 3.766) 3.966 2.299 ( 1.208 0.481 0.504) 1.394 2.324 ( 1.615 -0.327 0.278) 1.671 2.400 ( -2.761 2.092 0.970) 3.598 2.413 ( -1.143 0.509 3.188) 3.425 2.473 ( 0.649 0.113 1.595) 1.726 2.525 ( 1.986 1.595 -0.585) 2.613 2.540 ( 0.558 1.545 -2.212) 2.755 2.637 ( 3.344 -0.924 -0.193) 3.474 2.696 ( -1.446 0.136 -0.413) 1.510 2.740 ( -0.530 -1.511 -0.362) 1.642 2.752 ( -1.766 0.364 -0.567) 1.890 2.761 ( -1.909 -4.652 1.636) 5.288 2.790 ( -0.252 -1.165 -2.291) 2.583 2.832 ( -1.826 0.980 1.234) 2.412 2.874 ( 0.860 2.769 -0.471) 2.937 2.931 ( -1.505 1.660 -0.396) 2.275 2.960 ( -0.366 1.253 -0.808) 1.535 2.970 ( -0.419 -0.197 -1.769) 1.829 3.018 ( -0.689 -0.656 -0.146) 0.963 3.046 ( 0.968 -2.405 1.092) 2.813 3.058 ( -0.734 -1.967 0.442) 2.145 3.106 ( -0.024 -0.464 0.683) 0.826 3.135 ( 1.199 -0.691 -0.761) 1.579 3.141 ( 0.165 -1.246 0.025) 1.257 3.192 ( 2.838 1.069 -1.617) 3.437 3.207 ( 1.615 1.160 -0.859) 2.166 3.272 ( -0.614 0.172 -0.610) 0.882 3.306 ( -1.482 -1.728 -1.078) 2.519 3.331 ( -0.253 -0.664 -2.220) 2.331 3.371 ( -0.648 -1.204 -2.418) 2.778 3.409 ( -0.179 -2.129 -1.353) 2.529 3.429 ( -0.442 -3.942 -1.620) 4.285 3.506 ( 1.033 1.796 0.914) 2.265 3.553 ( -0.813 2.088 1.176) 2.530 3.608 ( -0.222 1.510 0.041) 1.527 3.642 ( -1.723 2.899 0.700) 3.444 3.677 ( 0.092 -0.494 1.560) 1.639 3.698 ( -0.877 0.398 -0.992) 1.383 3.756 ( 1.720 -0.264 0.388) 1.783 3.822 ( -1.252 -1.084 -0.041) 1.657 3.869 ( 0.546 0.761 0.391) 1.015 3.874 ( 0.392 0.136 2.512) 2.546 3.964 ( -0.345 0.082 1.120) 1.175 4.009 ( -1.251 -0.701 0.859) 1.672 4.054 ( 1.360 -0.787 1.415) 2.114 4.080 ( 1.099 -2.161 1.681) 2.950 4.168 ( 1.132 -0.420 -0.481) 1.299 4.190 ( 0.671 1.392 0.450) 1.609 4.233 ( 0.641 0.366 -2.662) 2.762 4.313 ( -1.781 5.427 -5.148) 7.690 4.533 ( -0.298 -0.975 1.257) 1.618 4.554 ( -0.514 0.635 -0.396) 0.908 4.850 ( 1.118 1.072 0.507) 1.629 4.894 ( -0.086 0.704 -0.676) 0.980 5.028 ( -1.419 -1.903 6.039) 6.488 5.080 ( -5.629 -4.429 8.108) 10.819 5.792 ( 0.016 0.447 0.277) 0.526 5.800 ( -0.239 0.202 0.171) 0.356 5.849 ( 0.008 -0.456 -0.040) 0.458 5.855 ( -0.164 -0.542 0.079) 0.572 6.563 ( 1.268 -0.597 -0.078) 1.404 6.594 ( 0.039 -0.927 0.810) 1.232 6.638 ( 3.156 -2.895 -2.116) 4.777 6.664 ( 1.808 -2.990 -0.876) 3.602 7.776 ( 0.111 1.634 -1.197) 2.029 7.794 ( -1.045 2.909 -2.065) 3.717 8.002 ( -0.176 -1.845 1.101) 2.155 8.010 ( -0.304 -3.495 0.846) 3.609 8.060 ( 2.827 1.063 0.544) 3.069 8.141 ( 4.127 -0.643 -1.961) 4.614 8.193 ( -1.243 1.089 -0.102) 1.656 8.309 ( -2.219 -1.412 -2.998) 3.989 8.606 ( 0.507 0.516 0.044) 0.725 8.617 ( -0.005 0.352 0.194) 0.402 8.676 ( 0.060 -0.863 3.027) 3.148 8.730 ( -2.601 -3.699 3.973) 6.019 ======================= Grid point 42 (18/36) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -13.228 2.419 5.293) 14.451 0.769 ( 13.228 2.419 5.293) 14.451 0.907 ( -10.289 7.545 8.267) 15.203 0.907 ( 10.289 7.545 8.267) 15.203 1.115 ( -3.700 2.301 3.017) 5.300 1.115 ( 3.700 2.301 3.017) 5.300 1.328 ( -4.854 -1.315 -2.169) 5.477 1.328 ( 4.854 -1.315 -2.169) 5.477 1.396 ( -8.000 3.162 0.222) 8.605 1.396 ( 8.000 3.162 0.222) 8.605 1.471 ( -1.775 -1.456 0.388) 2.329 1.471 ( 1.775 -1.456 0.388) 2.329 1.532 ( -2.919 1.671 -1.500) 3.683 1.532 ( 2.919 1.671 -1.500) 3.683 1.599 ( -2.993 0.013 -1.116) 3.194 1.599 ( 2.993 0.013 -1.116) 3.194 1.699 ( -2.863 -0.388 -1.129) 3.102 1.699 ( 2.863 -0.388 -1.129) 3.102 1.766 ( -1.447 0.912 -1.525) 2.291 1.766 ( 1.447 0.912 -1.525) 2.291 1.865 ( -1.002 -5.613 -2.402) 6.187 1.865 ( 1.002 -5.613 -2.402) 6.187 1.919 ( -2.855 -0.782 -4.053) 5.019 1.919 ( 2.855 -0.782 -4.053) 5.019 1.996 ( -2.973 -0.661 0.716) 3.128 1.996 ( 2.973 -0.661 0.716) 3.128 2.133 ( -2.383 0.741 -0.710) 2.594 2.133 ( 2.383 0.741 -0.710) 2.594 2.185 ( -2.618 0.465 2.457) 3.620 2.185 ( 2.618 0.465 2.457) 3.620 2.267 ( -2.473 1.966 3.245) 4.529 2.267 ( 2.473 1.966 3.245) 4.529 2.314 ( -2.030 -1.905 1.403) 3.118 2.314 ( 2.030 -1.905 1.403) 3.118 2.394 ( -1.955 2.481 2.758) 4.194 2.394 ( 1.955 2.481 2.758) 4.194 2.507 ( -2.355 2.485 -2.739) 4.384 2.507 ( 2.355 2.485 -2.739) 4.384 2.604 ( -4.516 -3.103 -1.003) 5.571 2.604 ( 4.516 -3.103 -1.003) 5.571 2.700 ( -1.338 -1.958 0.212) 2.380 2.700 ( 1.338 -1.958 0.212) 2.380 2.756 ( -1.746 -1.385 -1.178) 2.521 2.756 ( 1.746 -1.385 -1.178) 2.521 2.796 ( -1.690 1.217 1.543) 2.592 2.796 ( 1.690 1.217 1.543) 2.592 2.899 ( -1.483 2.161 -1.012) 2.810 2.899 ( 1.483 2.161 -1.012) 2.810 2.956 ( -0.358 1.474 -0.685) 1.664 2.956 ( 0.358 1.474 -0.685) 1.664 3.024 ( -1.165 -2.405 -0.449) 2.710 3.024 ( 1.165 -2.405 -0.449) 2.710 3.090 ( -1.607 -1.224 1.127) 2.314 3.090 ( 1.607 -1.224 1.127) 2.314 3.146 ( -0.402 -1.683 -0.360) 1.767 3.146 ( 0.402 -1.683 -0.360) 1.767 3.242 ( -1.087 0.427 -0.527) 1.281 3.242 ( 1.087 0.427 -0.527) 1.281 3.258 ( -1.781 0.620 -1.425) 2.364 3.258 ( 1.781 0.620 -1.425) 2.364 3.349 ( -1.321 -0.839 -2.178) 2.682 3.349 ( 1.321 -0.839 -2.178) 2.682 3.415 ( -0.684 -3.144 -1.600) 3.593 3.415 ( 0.684 -3.144 -1.600) 3.593 3.531 ( -1.357 1.875 1.528) 2.774 3.531 ( 1.357 1.875 1.528) 2.774 3.612 ( -0.818 2.147 -0.105) 2.300 3.612 ( 0.818 2.147 -0.105) 2.300 3.684 ( -0.577 -0.250 0.066) 0.632 3.684 ( 0.577 -0.250 0.066) 0.632 3.792 ( -1.687 -1.003 0.576) 2.045 3.792 ( 1.687 -1.003 0.576) 2.045 3.878 ( -0.156 0.800 1.372) 1.596 3.878 ( 0.156 0.800 1.372) 1.596 3.978 ( -1.480 0.168 0.587) 1.601 3.978 ( 1.480 0.168 0.587) 1.601 4.082 ( -0.868 -2.007 1.327) 2.558 4.082 ( 0.868 -2.007 1.327) 2.558 4.189 ( -0.763 0.164 0.212) 0.809 4.189 ( 0.763 0.164 0.212) 0.809 4.267 ( -2.459 3.316 -3.042) 5.128 4.267 ( 2.459 3.316 -3.042) 5.128 4.539 ( -0.777 -0.531 0.514) 1.073 4.539 ( 0.777 -0.531 0.514) 1.073 4.879 ( -1.457 0.787 0.276) 1.679 4.879 ( 1.457 0.787 0.276) 1.679 5.016 ( -1.026 -1.688 6.037) 6.353 5.016 ( 1.026 -1.688 6.037) 6.353 5.794 ( -0.276 0.347 0.411) 0.605 5.794 ( 0.276 0.347 0.411) 0.605 5.851 ( -0.219 -0.530 -0.149) 0.592 5.851 ( 0.219 -0.530 -0.149) 0.592 6.586 ( -0.826 -0.743 0.511) 1.223 6.586 ( 0.826 -0.743 0.511) 1.223 6.676 ( -0.863 -3.072 -1.676) 3.604 6.676 ( 0.863 -3.072 -1.676) 3.604 7.781 ( -0.381 2.004 -1.320) 2.430 7.781 ( 0.381 2.004 -1.320) 2.430 8.003 ( -0.295 -2.829 0.968) 3.005 8.003 ( 0.295 -2.829 0.968) 3.005 8.124 ( -3.205 1.754 0.661) 3.713 8.124 ( 3.205 1.754 0.661) 3.713 8.246 ( -3.953 -1.645 -3.395) 5.464 8.246 ( 3.953 -1.645 -3.395) 5.464 8.615 ( -0.236 0.405 0.230) 0.522 8.615 ( 0.236 0.405 0.230) 0.522 8.688 ( -1.372 -1.496 3.051) 3.665 8.688 ( 1.372 -1.496 3.051) 3.665 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 16.386 -6.566) 17.653 0.666 ( 0.000 12.297 5.579) 13.503 1.091 ( 0.000 -6.917 -1.034) 6.994 1.104 ( 0.000 2.664 0.836) 2.792 1.139 ( 0.000 -7.383 -3.728) 8.270 1.207 ( 0.000 -1.564 -3.329) 3.678 1.215 ( 0.000 6.196 7.162) 9.470 1.288 ( 0.000 3.260 1.781) 3.715 1.328 ( 0.000 5.044 3.344) 6.052 1.374 ( 0.000 1.685 -2.880) 3.336 1.400 ( 0.000 -6.671 -4.572) 8.087 1.469 ( 0.000 6.520 3.095) 7.217 1.487 ( 0.000 -3.642 -6.950) 7.846 1.540 ( 0.000 0.611 -3.073) 3.133 1.578 ( 0.000 -7.207 -5.682) 9.177 1.629 ( 0.000 6.146 5.370) 8.162 1.697 ( 0.000 5.242 -3.753) 6.446 1.740 ( 0.000 -2.584 -2.934) 3.910 1.788 ( 0.000 2.981 -0.980) 3.138 1.795 ( 0.000 3.454 2.899) 4.509 1.874 ( 0.000 -4.631 -1.295) 4.808 1.909 ( 0.000 -2.082 -2.026) 2.905 1.969 ( 0.000 -2.179 2.006) 2.961 1.977 ( 0.000 -5.535 3.321) 6.455 1.994 ( 0.000 3.397 -0.595) 3.449 2.049 ( 0.000 1.872 1.425) 2.352 2.071 ( 0.000 0.337 -4.020) 4.034 2.139 ( 0.000 -4.870 -5.273) 7.178 2.169 ( 0.000 0.862 4.239) 4.325 2.171 ( 0.000 -0.123 -0.247) 0.276 2.211 ( 0.000 -1.809 0.762) 1.963 2.284 ( 0.000 -2.231 3.752) 4.365 2.311 ( 0.000 5.859 6.418) 8.690 2.351 ( 0.000 3.651 8.129) 8.911 2.416 ( 0.000 -0.770 3.643) 3.724 2.460 ( 0.000 -0.828 2.025) 2.188 2.509 ( 0.000 2.544 -1.840) 3.140 2.524 ( 0.000 1.647 2.572) 3.054 2.539 ( 0.000 2.372 -0.463) 2.417 2.595 ( 0.000 -2.050 -2.303) 3.084 2.687 ( 0.000 -1.385 1.014) 1.716 2.710 ( 0.000 -4.974 -1.685) 5.252 2.712 ( 0.000 -2.661 0.405) 2.692 2.760 ( 0.000 -1.383 -2.279) 2.666 2.817 ( 0.000 2.961 -0.548) 3.012 2.853 ( 0.000 1.802 1.522) 2.359 2.929 ( 0.000 0.374 -0.460) 0.593 2.949 ( 0.000 3.667 0.901) 3.776 2.971 ( 0.000 -3.616 1.275) 3.834 2.974 ( 0.000 1.721 0.202) 1.733 2.999 ( 0.000 -0.066 -1.141) 1.143 3.023 ( 0.000 -0.031 -1.586) 1.587 3.054 ( 0.000 -1.998 -0.618) 2.091 3.056 ( 0.000 -3.348 -0.071) 3.349 3.088 ( 0.000 -0.715 1.511) 1.672 3.142 ( 0.000 -1.970 -0.456) 2.022 3.193 ( 0.000 3.526 -3.026) 4.646 3.237 ( 0.000 2.467 0.061) 2.468 3.255 ( 0.000 -1.863 -2.931) 3.473 3.285 ( 0.000 0.073 -1.158) 1.160 3.313 ( 0.000 -2.514 -2.297) 3.405 3.324 ( 0.000 -4.981 -2.139) 5.421 3.374 ( 0.000 0.442 -0.636) 0.774 3.407 ( 0.000 -0.705 -1.127) 1.330 3.534 ( 0.000 2.555 1.517) 2.972 3.611 ( 0.000 1.675 1.839) 2.488 3.623 ( 0.000 -0.409 1.938) 1.981 3.677 ( 0.000 2.075 -0.140) 2.079 3.677 ( 0.000 -0.454 0.705) 0.839 3.731 ( 0.000 0.370 0.830) 0.908 3.743 ( 0.000 0.319 0.414) 0.523 3.802 ( 0.000 -2.700 -0.668) 2.782 3.874 ( 0.000 0.850 1.610) 1.821 3.879 ( 0.000 1.297 -0.680) 1.465 3.951 ( 0.000 -1.823 1.449) 2.329 3.976 ( 0.000 -2.743 2.363) 3.621 4.052 ( 0.000 2.140 0.566) 2.213 4.076 ( 0.000 1.585 -0.826) 1.787 4.133 ( 0.000 -1.313 -1.051) 1.682 4.165 ( 0.000 -2.959 -0.320) 2.976 4.263 ( 0.000 4.130 -1.340) 4.342 4.398 ( 0.000 0.179 -3.161) 3.166 4.534 ( 0.000 -0.235 -4.620) 4.626 4.563 ( 0.000 -0.129 -3.866) 3.868 4.870 ( 0.000 2.235 0.908) 2.412 4.917 ( 0.000 1.357 0.635) 1.498 4.995 ( 0.000 -2.625 3.806) 4.623 5.036 ( 0.000 -4.622 5.461) 7.154 5.805 ( 0.000 0.929 0.322) 0.983 5.810 ( 0.000 0.609 -0.002) 0.609 5.838 ( 0.000 -0.728 0.209) 0.758 5.843 ( 0.000 -0.945 0.250) 0.977 6.540 ( 0.000 -0.169 -0.130) 0.213 6.555 ( 0.000 -0.314 -0.380) 0.493 6.577 ( 0.000 -1.100 0.726) 1.319 6.596 ( 0.000 -2.555 0.131) 2.558 7.815 ( 0.000 2.709 -0.636) 2.782 7.874 ( 0.000 3.034 -3.105) 4.342 7.941 ( 0.000 -3.918 0.535) 3.954 7.974 ( 0.000 -2.226 -0.003) 2.226 8.038 ( 0.000 0.754 0.322) 0.820 8.067 ( 0.000 -0.637 -0.153) 0.656 8.240 ( 0.000 1.373 0.384) 1.426 8.301 ( 0.000 -1.925 -1.631) 2.523 8.615 ( 0.000 0.848 0.024) 0.849 8.624 ( 0.000 0.389 0.078) 0.397 8.662 ( 0.000 -0.688 1.914) 2.034 8.686 ( 0.000 -2.597 2.807) 3.824 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 6.947 11.004 -1.888) 13.150 0.851 ( 12.962 12.052 2.779) 17.916 1.059 ( -9.168 1.858 0.426) 9.364 1.084 ( -0.142 -7.267 -3.354) 8.005 1.118 ( 1.360 0.781 0.620) 1.687 1.194 ( -2.131 3.373 2.306) 4.608 1.239 ( 1.291 1.965 2.229) 3.240 1.271 ( 1.494 3.073 -0.549) 3.461 1.334 ( 2.168 -0.849 -1.964) 3.046 1.394 ( 1.211 -7.612 -2.328) 8.051 1.453 ( 2.856 2.938 -0.444) 4.121 1.466 ( 0.067 2.131 -0.558) 2.203 1.518 ( 3.307 -0.346 -1.980) 3.870 1.537 ( 1.667 -2.101 -3.692) 4.564 1.606 ( 0.360 0.997 2.152) 2.399 1.666 ( -2.655 4.278 -4.880) 7.012 1.678 ( 3.236 -2.053 -4.568) 5.962 1.741 ( -0.054 -0.340 -3.265) 3.283 1.748 ( -1.617 0.186 -0.231) 1.644 1.772 ( -2.241 0.232 1.386) 2.645 1.850 ( -2.646 1.302 -0.205) 2.956 1.898 ( -3.463 1.109 -1.513) 3.939 1.932 ( -2.511 1.541 0.514) 2.991 1.961 ( -0.608 -2.381 0.691) 2.553 1.999 ( -1.232 0.680 -1.785) 2.273 2.016 ( -2.422 -0.893 0.290) 2.597 2.088 ( 1.912 0.492 0.675) 2.086 2.136 ( 1.384 -3.881 0.044) 4.121 2.155 ( 0.375 -0.716 1.305) 1.535 2.190 ( -0.427 -0.070 2.066) 2.111 2.249 ( 0.426 1.846 4.842) 5.199 2.261 ( 1.463 -1.789 2.825) 3.650 2.309 ( -2.369 1.435 5.096) 5.801 2.356 ( 3.624 2.076 3.399) 5.385 2.415 ( -3.312 -0.587 3.061) 4.548 2.440 ( 1.162 0.437 3.924) 4.116 2.509 ( -0.313 3.182 -0.719) 3.277 2.530 ( 0.247 0.320 1.768) 1.814 2.573 ( 1.834 -0.774 -0.878) 2.176 2.585 ( -0.946 -1.485 -1.837) 2.544 2.667 ( -2.594 -3.218 0.060) 4.134 2.679 ( -0.892 -0.586 -0.313) 1.112 2.701 ( -0.754 -3.389 -1.470) 3.770 2.755 ( -1.588 -1.770 -3.094) 3.902 2.813 ( 1.263 3.811 1.017) 4.142 2.870 ( 0.388 2.470 1.418) 2.875 2.929 ( -0.097 0.981 -1.645) 1.918 2.935 ( -0.551 0.363 0.440) 0.793 2.966 ( -0.610 0.951 0.195) 1.147 2.977 ( -0.810 -1.418 0.444) 1.692 3.002 ( -0.880 0.595 -0.870) 1.373 3.007 ( 1.699 -1.645 1.152) 2.630 3.026 ( -1.630 -0.835 -0.185) 1.841 3.075 ( 0.617 -3.125 0.513) 3.226 3.094 ( 0.510 -1.829 0.069) 1.899 3.123 ( -1.698 -1.816 0.234) 2.497 3.223 ( 2.008 2.253 -2.091) 3.671 3.238 ( 1.216 2.033 -1.073) 2.601 3.276 ( 0.122 -0.961 -1.903) 2.135 3.285 ( 0.450 0.552 -1.481) 1.643 3.310 ( 0.269 -1.731 -2.205) 2.816 3.337 ( 0.938 -3.524 -2.023) 4.170 3.369 ( -0.580 -0.323 -0.574) 0.878 3.390 ( -1.455 -0.760 -1.630) 2.313 3.543 ( 0.871 2.287 1.481) 2.860 3.594 ( -1.358 2.096 1.630) 2.983 3.623 ( 0.125 -0.696 1.746) 1.884 3.660 ( -1.225 -0.455 0.502) 1.400 3.683 ( 0.112 1.617 0.170) 1.630 3.711 ( -1.585 1.118 -0.400) 1.980 3.747 ( 0.636 -0.772 0.995) 1.411 3.789 ( -1.115 -2.457 -0.218) 2.707 3.884 ( 0.837 1.028 1.523) 2.019 3.890 ( 0.742 1.391 -0.190) 1.588 3.952 ( 0.299 -1.422 1.174) 1.868 3.976 ( -0.262 -2.546 1.863) 3.166 4.062 ( 0.790 1.767 0.332) 1.964 4.078 ( 0.164 1.380 -0.601) 1.514 4.145 ( 0.923 -1.718 -0.746) 2.088 4.166 ( 0.014 -2.831 -0.260) 2.843 4.289 ( 2.472 4.509 -1.963) 5.504 4.400 ( -0.482 2.804 -4.748) 5.535 4.501 ( -1.691 -1.703 -1.585) 2.877 4.552 ( -1.528 -1.086 -3.746) 4.189 4.879 ( 0.919 2.068 0.931) 2.448 4.916 ( -0.200 1.461 0.605) 1.594 4.985 ( -0.832 -2.444 3.908) 4.684 5.009 ( -2.007 -3.015 4.904) 6.096 5.804 ( -0.056 0.864 0.327) 0.926 5.808 ( -0.194 0.617 0.175) 0.670 5.837 ( -0.057 -0.763 0.080) 0.770 5.841 ( -0.174 -0.943 0.172) 0.974 6.553 ( 1.129 -0.184 0.001) 1.144 6.576 ( 0.378 -0.730 0.338) 0.889 6.590 ( 1.946 -2.039 -0.629) 2.888 6.609 ( 0.981 -2.716 -0.042) 2.888 7.818 ( 0.289 2.786 -0.709) 2.889 7.851 ( -1.499 3.156 -1.893) 3.974 7.942 ( 0.113 -3.726 0.474) 3.758 7.961 ( -0.889 -2.556 0.168) 2.711 8.079 ( 3.408 0.973 0.047) 3.544 8.120 ( 4.271 -1.294 -1.164) 4.612 8.216 ( -2.276 1.326 0.279) 2.649 8.277 ( -2.341 -1.966 -1.744) 3.520 8.619 ( 0.381 0.779 0.117) 0.875 8.625 ( 0.075 0.476 0.162) 0.508 8.659 ( -0.198 -0.825 1.748) 1.943 8.676 ( -0.841 -2.092 2.332) 3.243 ======================= Grid point 47 (21/36) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -10.668 6.095 -0.379) 12.292 0.852 ( 10.668 6.095 -0.379) 12.292 1.056 ( -5.725 6.025 3.040) 8.849 1.056 ( 5.725 6.025 3.040) 8.849 1.133 ( -1.538 -0.133 0.306) 1.573 1.133 ( 1.538 -0.133 0.306) 1.573 1.268 ( -1.794 -1.034 -2.431) 3.193 1.268 ( 1.794 -1.034 -2.431) 3.193 1.420 ( -4.742 -2.255 -0.516) 5.276 1.420 ( 4.742 -2.255 -0.516) 5.276 1.468 ( -1.173 -2.325 -1.759) 3.143 1.468 ( 1.173 -2.325 -1.759) 3.143 1.584 ( -2.337 1.032 -2.631) 3.667 1.584 ( 2.337 1.032 -2.631) 3.667 1.614 ( -4.199 5.515 -0.944) 6.995 1.614 ( 4.199 5.515 -0.944) 6.995 1.681 ( -5.447 -2.268 -1.457) 6.077 1.681 ( 5.447 -2.268 -1.457) 6.077 1.764 ( -1.099 -4.228 -3.757) 5.762 1.764 ( 1.099 -4.228 -3.757) 5.762 1.816 ( -1.162 4.952 0.939) 5.172 1.816 ( 1.162 4.952 0.939) 5.172 1.933 ( -2.499 1.034 -2.497) 3.681 1.933 ( 2.499 1.034 -2.497) 3.681 1.980 ( -2.106 0.719 1.407) 2.633 1.980 ( 2.106 0.719 1.407) 2.633 2.139 ( -1.629 -2.397 1.357) 3.200 2.139 ( 1.629 -2.397 1.357) 3.200 2.172 ( -1.804 0.420 1.971) 2.705 2.172 ( 1.804 0.420 1.971) 2.705 2.268 ( -2.070 -1.447 3.795) 4.559 2.268 ( 2.070 -1.447 3.795) 4.559 2.322 ( -4.327 2.346 5.716) 7.543 2.322 ( 4.327 2.346 5.716) 7.543 2.444 ( -2.125 -0.806 1.763) 2.876 2.444 ( 2.125 -0.806 1.763) 2.876 2.516 ( -1.680 -0.452 0.686) 1.870 2.516 ( 1.680 -0.452 0.686) 1.870 2.565 ( -0.511 0.186 -1.043) 1.176 2.565 ( 0.511 0.186 -1.043) 1.176 2.665 ( -0.833 -1.229 -1.312) 1.981 2.665 ( 0.833 -1.229 -1.312) 1.981 2.708 ( -2.134 -2.646 -2.108) 3.999 2.708 ( 2.134 -2.646 -2.108) 3.999 2.853 ( -1.954 3.671 1.676) 4.484 2.853 ( 1.954 3.671 1.676) 4.484 2.930 ( -0.151 -0.205 -0.722) 0.765 2.930 ( 0.151 -0.205 -0.722) 0.765 2.958 ( -0.282 0.219 -0.209) 0.414 2.958 ( 0.282 0.219 -0.209) 0.414 3.000 ( -0.692 0.132 -0.136) 0.718 3.000 ( 0.692 0.132 -0.136) 0.718 3.058 ( -2.604 -1.887 1.009) 3.371 3.058 ( 2.604 -1.887 1.009) 3.371 3.101 ( -0.228 -3.091 0.651) 3.167 3.101 ( 0.228 -3.091 0.651) 3.167 3.253 ( -1.121 1.046 -1.027) 1.845 3.253 ( 1.121 1.046 -1.027) 1.845 3.279 ( -1.124 1.036 -2.136) 2.627 3.279 ( 1.124 1.036 -2.136) 2.627 3.335 ( -1.502 -0.601 -1.655) 2.315 3.335 ( 1.502 -0.601 -1.655) 2.315 3.365 ( -0.824 -2.102 -1.772) 2.870 3.365 ( 0.824 -2.102 -1.772) 2.870 3.566 ( -1.339 2.047 1.498) 2.868 3.566 ( 1.339 2.047 1.498) 2.868 3.634 ( -1.039 -0.479 1.193) 1.653 3.634 ( 1.039 -0.479 1.193) 1.653 3.689 ( -0.609 1.389 -0.501) 1.597 3.689 ( 0.609 1.389 -0.501) 1.597 3.765 ( -1.124 -1.860 0.510) 2.232 3.765 ( 1.124 -1.860 0.510) 2.232 3.897 ( -0.228 1.297 0.784) 1.533 3.897 ( 0.228 1.297 0.784) 1.533 3.964 ( -0.776 -1.771 1.262) 2.309 3.964 ( 0.776 -1.771 1.262) 2.309 4.076 ( -0.459 1.334 -0.140) 1.418 4.076 ( 0.459 1.334 -0.140) 1.418 4.161 ( -0.567 -2.360 -0.335) 2.450 4.161 ( 0.567 -2.360 -0.335) 2.450 4.353 ( -3.549 5.158 -3.818) 7.333 4.353 ( 3.549 5.158 -3.818) 7.333 4.511 ( -2.076 -2.685 -1.827) 3.854 4.511 ( 2.076 -2.685 -1.827) 3.854 4.902 ( -1.143 1.768 0.795) 2.251 4.902 ( 1.143 1.768 0.795) 2.251 4.980 ( -0.657 -2.148 4.101) 4.676 4.980 ( 0.657 -2.148 4.101) 4.676 5.804 ( -0.129 0.736 0.340) 0.821 5.804 ( 0.129 0.736 0.340) 0.821 5.838 ( -0.138 -0.884 0.022) 0.895 5.838 ( 0.138 -0.884 0.022) 0.895 6.573 ( -0.639 -0.374 0.293) 0.796 6.573 ( 0.639 -0.374 0.293) 0.796 6.617 ( -0.490 -2.882 -0.630) 2.990 6.617 ( 0.490 -2.882 -0.630) 2.990 7.828 ( -0.797 3.000 -1.015) 3.266 7.828 ( 0.797 3.000 -1.015) 3.266 7.947 ( -0.444 -3.202 0.349) 3.251 7.947 ( 0.444 -3.202 0.349) 3.251 8.152 ( -3.548 1.364 0.176) 3.805 8.152 ( 3.548 1.364 0.176) 3.805 8.211 ( -4.004 -1.989 -1.874) 4.847 8.211 ( 4.004 -1.989 -1.874) 4.847 8.625 ( -0.123 0.685 0.269) 0.746 8.625 ( 0.123 0.685 0.269) 0.746 8.661 ( -0.503 -1.351 1.689) 2.220 8.661 ( 0.503 -1.351 1.689) 2.220 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.000 -10.672 1.223) 10.742 0.891 ( 0.000 10.672 1.223) 10.742 0.918 ( 0.000 -14.316 -10.919) 18.005 0.918 ( 0.000 14.316 -10.919) 18.005 1.169 ( 0.000 -2.367 0.553) 2.431 1.169 ( 0.000 2.367 0.553) 2.431 1.296 ( 0.000 -4.070 -0.945) 4.178 1.296 ( 0.000 4.070 -0.945) 4.178 1.343 ( 0.000 -0.753 -0.095) 0.759 1.343 ( 0.000 0.753 -0.095) 0.759 1.450 ( 0.000 -5.026 -3.200) 5.958 1.450 ( 0.000 5.026 -3.200) 5.958 1.480 ( 0.000 -1.527 -5.261) 5.478 1.480 ( 0.000 1.527 -5.261) 5.478 1.660 ( 0.000 -7.036 0.029) 7.037 1.660 ( 0.000 7.036 0.029) 7.037 1.759 ( 0.000 -6.789 0.712) 6.826 1.759 ( 0.000 6.789 0.712) 6.826 1.840 ( 0.000 -5.248 1.086) 5.359 1.840 ( 0.000 5.248 1.086) 5.359 1.860 ( 0.000 -8.416 1.456) 8.541 1.860 ( 0.000 8.416 1.456) 8.541 1.883 ( 0.000 -5.592 4.246) 7.021 1.883 ( 0.000 5.592 4.246) 7.021 2.038 ( 0.000 -2.138 -5.204) 5.626 2.038 ( 0.000 2.138 -5.204) 5.626 2.097 ( 0.000 -1.909 0.930) 2.124 2.097 ( 0.000 1.909 0.930) 2.124 2.170 ( 0.000 -0.860 -0.126) 0.870 2.170 ( 0.000 0.860 -0.126) 0.870 2.221 ( 0.000 -3.739 3.966) 5.451 2.221 ( 0.000 3.739 3.966) 5.451 2.389 ( 0.000 -2.388 7.315) 7.695 2.389 ( 0.000 2.388 7.315) 7.695 2.417 ( 0.000 -3.473 5.327) 6.359 2.417 ( 0.000 3.473 5.327) 6.359 2.534 ( 0.000 -1.136 -0.118) 1.142 2.534 ( 0.000 1.136 -0.118) 1.142 2.593 ( 0.000 -2.018 -2.942) 3.568 2.593 ( 0.000 2.018 -2.942) 3.568 2.644 ( 0.000 -2.326 -0.990) 2.528 2.644 ( 0.000 2.326 -0.990) 2.528 2.720 ( 0.000 -2.407 -0.609) 2.483 2.720 ( 0.000 2.407 -0.609) 2.483 2.870 ( 0.000 -1.701 1.171) 2.065 2.870 ( 0.000 1.701 1.171) 2.065 2.922 ( 0.000 -0.315 0.928) 0.980 2.922 ( 0.000 0.315 0.928) 0.980 2.990 ( 0.000 -0.276 0.085) 0.289 2.990 ( 0.000 0.276 0.085) 0.289 3.018 ( 0.000 -1.562 -2.454) 2.909 3.018 ( 0.000 1.562 -2.454) 2.909 3.028 ( 0.000 -0.892 0.011) 0.892 3.028 ( 0.000 0.892 0.011) 0.892 3.094 ( 0.000 -2.072 1.165) 2.376 3.094 ( 0.000 2.072 1.165) 2.376 3.245 ( 0.000 -0.446 -3.362) 3.392 3.245 ( 0.000 0.446 -3.362) 3.392 3.262 ( 0.000 -2.230 -2.100) 3.063 3.262 ( 0.000 2.230 -2.100) 3.063 3.278 ( 0.000 -0.967 -0.491) 1.085 3.278 ( 0.000 0.967 -0.491) 1.085 3.391 ( 0.000 -1.034 -0.839) 1.332 3.391 ( 0.000 1.034 -0.839) 1.332 3.582 ( 0.000 -2.555 2.416) 3.516 3.582 ( 0.000 2.555 2.416) 3.516 3.652 ( 0.000 -1.873 0.983) 2.115 3.652 ( 0.000 1.873 0.983) 2.115 3.731 ( 0.000 -1.771 0.186) 1.781 3.731 ( 0.000 1.771 0.186) 1.781 3.748 ( 0.000 -1.619 0.239) 1.637 3.748 ( 0.000 1.619 0.239) 1.637 3.894 ( 0.000 -0.664 0.201) 0.694 3.894 ( 0.000 0.664 0.201) 0.694 3.935 ( 0.000 -1.093 1.323) 1.716 3.935 ( 0.000 1.093 1.323) 1.716 4.104 ( 0.000 -2.935 -0.586) 2.993 4.104 ( 0.000 2.935 -0.586) 2.993 4.106 ( 0.000 -1.988 -0.836) 2.157 4.106 ( 0.000 1.988 -0.836) 2.157 4.347 ( 0.000 -4.510 -0.383) 4.526 4.347 ( 0.000 4.510 -0.383) 4.526 4.549 ( 0.000 -1.256 -6.496) 6.616 4.549 ( 0.000 1.256 -6.496) 6.616 4.914 ( 0.000 -2.075 1.922) 2.829 4.914 ( 0.000 2.075 1.922) 2.829 4.982 ( 0.000 -1.583 2.339) 2.824 4.982 ( 0.000 1.583 2.339) 2.824 5.823 ( 0.000 -0.050 0.243) 0.248 5.823 ( 0.000 0.050 0.243) 0.248 5.825 ( 0.000 -0.272 0.235) 0.359 5.825 ( 0.000 0.272 0.235) 0.359 6.547 ( 0.000 -0.706 -0.287) 0.762 6.547 ( 0.000 0.706 -0.287) 0.762 6.566 ( 0.000 -0.283 0.448) 0.530 6.566 ( 0.000 0.283 0.448) 0.530 7.872 ( 0.000 -3.461 -0.055) 3.461 7.872 ( 0.000 3.461 -0.055) 3.461 7.927 ( 0.000 -2.755 -1.428) 3.103 7.927 ( 0.000 2.755 -1.428) 3.103 8.053 ( 0.000 -0.851 0.022) 0.851 8.053 ( 0.000 0.851 0.022) 0.851 8.267 ( 0.000 -1.636 -0.451) 1.697 8.267 ( 0.000 1.636 -0.451) 1.697 8.627 ( 0.000 -0.265 0.101) 0.284 8.627 ( 0.000 0.265 0.101) 0.284 8.658 ( 0.000 -0.523 1.433) 1.525 8.658 ( 0.000 0.523 1.433) 1.525 ======================= Grid point 52 (23/36) ======================= q-point: ( 0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 2.768 -12.004 -4.663) 13.172 0.883 ( 2.768 12.004 -4.663) 13.172 1.060 ( 4.938 -6.736 -1.165) 8.433 1.060 ( 4.938 6.736 -1.165) 8.433 1.141 ( 0.513 -4.925 -1.977) 5.332 1.141 ( 0.513 4.925 -1.977) 5.332 1.288 ( -1.280 -2.766 -0.557) 3.098 1.288 ( -1.280 2.766 -0.557) 3.098 1.319 ( 0.672 -2.088 -1.766) 2.816 1.319 ( 0.672 2.088 -1.766) 2.816 1.465 ( -0.869 -2.801 -1.000) 3.099 1.465 ( -0.869 2.801 -1.000) 3.099 1.523 ( 3.739 -0.832 -2.230) 4.432 1.523 ( 3.739 0.832 -2.230) 4.432 1.653 ( 0.097 -1.786 -2.918) 3.422 1.653 ( 0.097 1.786 -2.918) 3.422 1.720 ( -1.814 -1.528 -2.989) 3.816 1.720 ( -1.814 1.528 -2.989) 3.816 1.775 ( -4.692 -2.194 1.318) 5.345 1.775 ( -4.692 2.194 1.318) 5.345 1.902 ( 1.032 -1.471 0.172) 1.805 1.902 ( 1.032 1.471 0.172) 1.805 1.925 ( 1.339 -3.594 3.349) 5.091 1.925 ( 1.339 3.594 3.349) 5.091 2.020 ( -0.168 -2.734 -2.831) 3.940 2.020 ( -0.168 2.734 -2.831) 3.940 2.096 ( -0.530 -2.781 1.689) 3.297 2.096 ( -0.530 2.781 1.689) 3.297 2.144 ( -0.510 -1.504 0.797) 1.777 2.144 ( -0.510 1.504 0.797) 1.777 2.263 ( 3.472 -1.053 4.778) 6.000 2.263 ( 3.472 1.053 4.778) 6.000 2.345 ( -3.568 -3.063 5.194) 7.007 2.345 ( -3.568 3.063 5.194) 7.007 2.421 ( -0.709 -1.496 6.509) 6.716 2.421 ( -0.709 1.496 6.509) 6.716 2.534 ( 0.304 -0.818 0.337) 0.936 2.534 ( 0.304 0.818 0.337) 0.936 2.587 ( -1.332 -2.820 -2.662) 4.100 2.587 ( -1.332 2.820 -2.662) 4.100 2.635 ( 0.383 -1.542 -0.699) 1.736 2.635 ( 0.383 1.542 -0.699) 1.736 2.713 ( -1.283 -2.635 -2.187) 3.656 2.713 ( -1.283 2.635 -2.187) 3.656 2.877 ( 0.837 -2.653 0.878) 2.917 2.877 ( 0.837 2.653 0.878) 2.917 2.922 ( -0.079 -0.514 0.688) 0.862 2.922 ( -0.079 0.514 0.688) 0.862 2.983 ( -0.431 -0.421 0.409) 0.728 2.983 ( -0.431 0.421 0.409) 0.728 3.012 ( -0.846 -0.585 -1.556) 1.865 3.012 ( -0.846 0.585 -1.556) 1.865 3.022 ( 0.362 -1.749 0.227) 1.800 3.022 ( 0.362 1.749 0.227) 1.800 3.083 ( -1.246 -1.259 1.339) 2.220 3.083 ( -1.246 1.259 1.339) 2.220 3.268 ( 0.930 -2.194 -2.542) 3.485 3.268 ( 0.930 2.194 -2.542) 3.485 3.270 ( 0.921 -0.838 -2.292) 2.608 3.270 ( 0.921 0.838 -2.292) 2.608 3.289 ( 1.589 -0.661 -0.885) 1.935 3.289 ( 1.589 0.661 -0.885) 1.935 3.377 ( -1.388 -0.670 -1.069) 1.876 3.377 ( -1.388 0.670 -1.069) 1.876 3.587 ( 0.535 -2.332 2.037) 3.142 3.587 ( 0.535 2.332 2.037) 3.142 3.634 ( -1.462 -1.938 1.111) 2.670 3.634 ( -1.462 1.938 1.111) 2.670 3.728 ( -0.297 -1.617 0.260) 1.664 3.728 ( -0.297 1.617 0.260) 1.664 3.737 ( -0.747 -2.510 -0.117) 2.621 3.737 ( -0.747 2.510 -0.117) 2.621 3.907 ( 1.058 -0.854 0.466) 1.437 3.907 ( 1.058 0.854 0.466) 1.437 3.935 ( -0.093 -1.168 1.218) 1.690 3.935 ( -0.093 1.168 1.218) 1.690 4.109 ( 0.408 -2.179 -0.613) 2.300 4.109 ( 0.408 2.179 -0.613) 2.300 4.111 ( 0.329 -1.595 -0.616) 1.741 4.111 ( 0.329 1.595 -0.616) 1.741 4.374 ( 2.634 -4.306 -1.337) 5.221 4.374 ( 2.634 4.306 -1.337) 5.221 4.517 ( -3.019 -2.419 -5.561) 6.774 4.517 ( -3.019 2.419 -5.561) 6.774 4.920 ( 0.646 -1.859 1.960) 2.777 4.920 ( 0.646 1.859 1.960) 2.777 4.967 ( -1.264 -1.391 2.240) 2.924 4.967 ( -1.264 1.391 2.240) 2.924 5.821 ( -0.107 -0.170 0.228) 0.304 5.821 ( -0.107 0.170 0.228) 0.304 5.823 ( -0.166 -0.330 0.220) 0.430 5.823 ( -0.166 0.330 0.220) 0.430 6.561 ( 1.128 -1.045 -0.205) 1.551 6.561 ( 1.128 1.045 -0.205) 1.551 6.575 ( 0.664 -0.733 0.239) 1.017 6.575 ( 0.664 0.733 0.239) 1.017 7.876 ( 0.338 -3.414 -0.131) 3.433 7.876 ( 0.338 3.414 -0.131) 3.433 7.909 ( -1.308 -3.013 -0.880) 3.400 7.909 ( -1.308 3.013 -0.880) 3.400 8.098 ( 3.718 -1.126 -0.436) 3.909 8.098 ( 3.718 1.126 -0.436) 3.909 8.243 ( -2.349 -1.632 -0.532) 2.909 8.243 ( -2.349 1.632 -0.532) 2.909 8.630 ( 0.340 -0.143 0.234) 0.437 8.630 ( 0.340 0.143 0.234) 0.437 8.652 ( -0.534 -0.411 1.168) 1.348 8.652 ( -0.534 0.411 1.168) 1.348 ======================= Grid point 54 (24/36) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -6.198 -7.579 -3.114) 10.274 0.981 ( 6.063 -7.552 -3.114) 10.173 0.981 ( -6.063 7.552 -3.114) 10.173 0.981 ( 6.198 7.579 -3.114) 10.274 1.244 ( -3.233 -5.230 0.945) 6.220 1.244 ( 2.441 -5.121 0.945) 5.752 1.244 ( -2.441 5.121 0.945) 5.752 1.244 ( 3.233 5.230 0.945) 6.220 1.395 ( -5.582 -1.632 -1.781) 6.082 1.395 ( -5.530 1.587 -1.781) 6.022 1.395 ( 5.530 -1.587 -1.781) 6.022 1.395 ( 5.582 1.632 -1.781) 6.082 1.622 ( -5.592 -2.966 -1.652) 6.542 1.622 ( -1.393 -1.209 -1.652) 2.476 1.622 ( 1.393 1.209 -1.652) 2.476 1.622 ( 5.592 2.966 -1.652) 6.542 1.703 ( -1.725 -3.412 -4.294) 5.750 1.703 ( 1.724 -3.412 -4.294) 5.750 1.703 ( -1.724 3.412 -4.294) 5.750 1.703 ( 1.725 3.412 -4.294) 5.750 1.905 ( -0.598 -3.589 -0.404) 3.661 1.905 ( 0.490 -3.585 -0.404) 3.641 1.905 ( -0.490 3.585 -0.404) 3.641 1.905 ( 0.598 3.589 -0.404) 3.661 2.060 ( -1.908 -5.545 1.776) 6.127 2.060 ( 1.241 -5.497 1.776) 5.909 2.060 ( -1.241 5.497 1.776) 5.909 2.060 ( 1.908 5.545 1.776) 6.127 2.216 ( -5.875 -3.730 4.088) 8.071 2.216 ( 1.710 -2.452 4.088) 5.064 2.216 ( -1.710 2.452 4.088) 5.064 2.216 ( 5.875 3.730 4.088) 8.071 2.371 ( -3.882 -3.483 5.493) 7.575 2.371 ( 2.829 -3.219 5.493) 6.967 2.371 ( -2.829 3.219 5.493) 6.967 2.371 ( 3.882 3.483 5.493) 7.575 2.552 ( -1.507 -1.823 -0.124) 2.369 2.552 ( 1.480 -1.817 -0.124) 2.347 2.552 ( -1.480 1.817 -0.124) 2.347 2.552 ( 1.507 1.823 -0.124) 2.369 2.669 ( -2.440 -1.417 -2.562) 3.811 2.669 ( 0.090 -0.723 -2.562) 2.663 2.669 ( -0.090 0.723 -2.562) 2.663 2.669 ( 2.440 1.417 -2.562) 3.811 2.905 ( -1.285 -1.688 0.447) 2.168 2.905 ( 0.299 -1.568 0.447) 1.658 2.905 ( -0.299 1.568 0.447) 1.658 2.905 ( 1.285 1.688 0.447) 2.168 2.988 ( -0.561 -1.756 -0.272) 1.864 2.988 ( -0.025 -1.734 -0.272) 1.755 2.988 ( 0.025 1.734 -0.272) 1.755 2.988 ( 0.561 1.756 -0.272) 1.864 3.049 ( -1.718 -1.606 1.278) 2.676 3.049 ( 0.649 -1.395 1.278) 2.000 3.049 ( -0.649 1.395 1.278) 2.000 3.049 ( 1.718 1.606 1.278) 2.676 3.277 ( -0.146 -1.165 -1.842) 2.185 3.277 ( 0.143 -1.165 -1.842) 2.184 3.277 ( -0.143 1.165 -1.842) 2.184 3.277 ( 0.146 1.165 -1.842) 2.185 3.338 ( -2.423 -0.935 -1.608) 3.055 3.338 ( -1.573 0.156 -1.608) 2.255 3.338 ( 1.573 -0.156 -1.608) 2.255 3.338 ( 2.423 0.935 -1.608) 3.055 3.605 ( -1.233 -2.094 1.412) 2.811 3.605 ( 1.160 -2.084 1.412) 2.771 3.605 ( -1.160 2.084 1.412) 2.771 3.605 ( 1.233 2.094 1.412) 2.811 3.726 ( -0.264 -2.259 0.014) 2.274 3.726 ( 0.264 -2.259 0.014) 2.274 3.726 ( -0.264 2.259 0.014) 2.274 3.726 ( 0.264 2.259 0.014) 2.274 3.927 ( -0.479 -1.946 0.889) 2.192 3.927 ( 0.275 -1.936 0.889) 2.148 3.927 ( -0.275 1.936 0.889) 2.148 3.927 ( 0.479 1.946 0.889) 2.192 4.115 ( -0.055 -2.519 -0.522) 2.573 4.115 ( 0.054 -2.519 -0.522) 2.573 4.115 ( -0.054 2.519 -0.522) 2.573 4.115 ( 0.055 2.519 -0.522) 2.573 4.443 ( -3.589 -4.402 -3.462) 6.652 4.443 ( 2.181 -4.165 -3.462) 5.839 4.443 ( -2.181 4.165 -3.462) 5.839 4.443 ( 3.589 4.402 -3.462) 6.652 4.940 ( -1.032 -2.135 2.065) 3.145 4.940 ( 0.585 -2.092 2.065) 2.997 4.940 ( -0.585 2.092 2.065) 2.997 4.940 ( 1.032 2.135 2.065) 3.145 5.820 ( -0.021 -0.967 0.208) 0.989 5.820 ( 0.017 -0.967 0.208) 0.989 5.820 ( -0.017 0.967 0.208) 0.989 5.820 ( 0.021 0.967 0.208) 0.989 6.579 ( -0.414 -1.163 -0.031) 1.235 6.579 ( 0.414 -1.163 -0.031) 1.235 6.579 ( -0.414 1.163 -0.031) 1.235 6.579 ( 0.414 1.163 -0.031) 1.235 7.887 ( -0.824 -3.315 -0.379) 3.437 7.887 ( 0.819 -3.315 -0.379) 3.436 7.887 ( -0.819 3.315 -0.379) 3.436 7.887 ( 0.824 3.315 -0.379) 3.437 8.178 ( -3.896 -1.536 -0.642) 4.237 8.178 ( -2.981 0.886 -0.642) 3.176 8.178 ( 2.981 -0.886 -0.642) 3.176 8.178 ( 3.896 1.536 -0.642) 4.237 8.640 ( -0.263 -0.890 0.636) 1.125 8.640 ( -0.107 -0.882 0.636) 1.092 8.640 ( 0.107 0.882 0.636) 1.092 8.640 ( 0.263 0.890 0.636) 1.125 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 0.000 15.244) 15.244 0.914 ( 0.000 0.000 17.201) 17.201 1.004 ( 0.000 0.000 -6.274) 6.274 1.114 ( 0.000 0.000 10.114) 10.114 1.170 ( 0.000 0.000 -3.931) 3.931 1.211 ( 0.000 0.000 9.520) 9.520 1.227 ( 0.000 0.000 1.875) 1.875 1.333 ( 0.000 0.000 0.645) 0.645 1.383 ( 0.000 0.000 -2.892) 2.892 1.387 ( 0.000 0.000 6.361) 6.361 1.390 ( 0.000 0.000 -8.003) 8.003 1.455 ( 0.000 0.000 -1.519) 1.519 1.491 ( 0.000 0.000 5.911) 5.911 1.501 ( 0.000 0.000 -8.189) 8.189 1.537 ( 0.000 0.000 7.058) 7.058 1.615 ( 0.000 0.000 -8.562) 8.562 1.665 ( 0.000 0.000 -9.231) 9.231 1.680 ( 0.000 0.000 3.379) 3.379 1.703 ( 0.000 0.000 -7.536) 7.536 1.793 ( 0.000 0.000 4.218) 4.218 1.820 ( 0.000 0.000 -8.493) 8.493 1.866 ( 0.000 0.000 3.171) 3.171 1.890 ( 0.000 0.000 -3.723) 3.723 1.934 ( 0.000 0.000 3.678) 3.678 1.936 ( 0.000 0.000 -4.165) 4.165 1.999 ( 0.000 0.000 -1.859) 1.859 2.115 ( 0.000 0.000 1.080) 1.080 2.127 ( 0.000 0.000 3.526) 3.526 2.163 ( 0.000 0.000 -3.067) 3.067 2.178 ( 0.000 0.000 -1.987) 1.987 2.254 ( 0.000 0.000 5.143) 5.143 2.304 ( 0.000 0.000 2.226) 2.226 2.338 ( 0.000 0.000 -3.037) 3.037 2.385 ( 0.000 0.000 -4.728) 4.728 2.461 ( 0.000 0.000 2.213) 2.213 2.484 ( 0.000 0.000 -0.154) 0.154 2.485 ( 0.000 0.000 6.210) 6.210 2.557 ( 0.000 0.000 6.735) 6.735 2.582 ( 0.000 0.000 3.366) 3.366 2.619 ( 0.000 0.000 -2.771) 2.771 2.640 ( 0.000 0.000 4.573) 4.573 2.642 ( 0.000 0.000 -5.226) 5.226 2.674 ( 0.000 0.000 -4.982) 4.982 2.797 ( 0.000 0.000 -7.232) 7.232 2.824 ( 0.000 0.000 3.810) 3.810 2.894 ( 0.000 0.000 -2.313) 2.313 2.933 ( 0.000 0.000 1.115) 1.115 2.937 ( 0.000 0.000 2.285) 2.285 2.944 ( 0.000 0.000 2.392) 2.392 2.985 ( 0.000 0.000 2.107) 2.107 2.986 ( 0.000 0.000 -2.062) 2.062 3.026 ( 0.000 0.000 0.040) 0.040 3.056 ( 0.000 0.000 -2.663) 2.663 3.077 ( 0.000 0.000 -3.038) 3.038 3.116 ( 0.000 0.000 1.796) 1.796 3.148 ( 0.000 0.000 -1.432) 1.432 3.180 ( 0.000 0.000 3.443) 3.443 3.241 ( 0.000 0.000 4.126) 4.126 3.255 ( 0.000 0.000 -1.551) 1.551 3.256 ( 0.000 0.000 -3.092) 3.092 3.310 ( 0.000 0.000 -4.401) 4.401 3.332 ( 0.000 0.000 -3.409) 3.409 3.407 ( 0.000 0.000 0.751) 0.751 3.434 ( 0.000 0.000 -1.627) 1.627 3.504 ( 0.000 0.000 2.557) 2.557 3.553 ( 0.000 0.000 -0.304) 0.304 3.581 ( 0.000 0.000 0.553) 0.553 3.628 ( 0.000 0.000 -1.875) 1.875 3.709 ( 0.000 0.000 0.865) 0.865 3.712 ( 0.000 0.000 0.029) 0.029 3.744 ( 0.000 0.000 3.214) 3.214 3.813 ( 0.000 0.000 -2.445) 2.445 3.889 ( 0.000 0.000 1.888) 1.888 3.914 ( 0.000 0.000 0.360) 0.360 4.014 ( 0.000 0.000 -0.224) 0.224 4.017 ( 0.000 0.000 0.166) 0.166 4.093 ( 0.000 0.000 2.332) 2.332 4.134 ( 0.000 0.000 -1.583) 1.583 4.135 ( 0.000 0.000 -0.160) 0.160 4.138 ( 0.000 0.000 -0.502) 0.502 4.201 ( 0.000 0.000 0.219) 0.219 4.213 ( 0.000 0.000 -1.014) 1.014 4.578 ( 0.000 0.000 1.236) 1.236 4.580 ( 0.000 0.000 0.987) 0.987 4.839 ( 0.000 0.000 0.701) 0.701 4.858 ( 0.000 0.000 -1.023) 1.023 5.219 ( 0.000 0.000 6.058) 6.058 5.315 ( 0.000 0.000 -2.633) 2.633 5.789 ( 0.000 0.000 0.044) 0.044 5.792 ( 0.000 0.000 -0.334) 0.334 5.861 ( 0.000 0.000 0.376) 0.376 5.866 ( 0.000 0.000 -0.032) 0.032 6.550 ( 0.000 0.000 -0.112) 0.112 6.555 ( 0.000 0.000 -0.428) 0.428 6.639 ( 0.000 0.000 0.983) 0.983 6.656 ( 0.000 0.000 -0.564) 0.564 7.735 ( 0.000 0.000 -0.669) 0.669 7.736 ( 0.000 0.000 -0.744) 0.744 8.045 ( 0.000 0.000 1.054) 1.054 8.057 ( 0.000 0.000 1.350) 1.350 8.065 ( 0.000 0.000 -0.747) 0.747 8.071 ( 0.000 0.000 0.102) 0.102 8.208 ( 0.000 0.000 1.751) 1.751 8.266 ( 0.000 0.000 -3.403) 3.403 8.602 ( 0.000 0.000 0.551) 0.551 8.612 ( 0.000 0.000 -0.271) 0.271 8.770 ( 0.000 0.000 3.633) 3.633 8.836 ( 0.000 0.000 -2.309) 2.309 ======================= Grid point 71 (26/36) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 8.156 0.000 13.482) 15.757 0.956 ( 4.130 0.000 15.350) 15.895 1.085 ( 5.292 0.000 -7.684) 9.330 1.142 ( -3.310 0.000 4.187) 5.337 1.171 ( 0.004 0.000 0.408) 0.408 1.182 ( -2.909 0.000 4.379) 5.257 1.190 ( 3.444 0.000 6.587) 7.433 1.247 ( -5.710 0.000 6.707) 8.808 1.356 ( -0.979 0.000 -5.542) 5.627 1.386 ( -1.527 0.000 -4.802) 5.039 1.392 ( 0.758 0.000 0.397) 0.855 1.469 ( 1.763 0.000 1.555) 2.351 1.511 ( 0.817 0.000 -6.641) 6.691 1.531 ( 2.508 0.000 2.652) 3.650 1.566 ( -3.102 0.000 -3.816) 4.917 1.577 ( 1.798 0.000 -0.474) 1.859 1.657 ( 0.983 0.000 -1.168) 1.526 1.702 ( 1.027 0.000 3.266) 3.424 1.727 ( 1.947 0.000 -5.476) 5.812 1.809 ( 0.872 0.000 0.712) 1.126 1.843 ( -1.303 0.000 -2.843) 3.127 1.849 ( 2.058 0.000 -7.754) 8.022 1.914 ( -7.632 0.000 3.167) 8.263 1.940 ( 2.740 0.000 -0.265) 2.752 1.947 ( -0.273 0.000 0.313) 0.415 1.959 ( 2.372 0.000 -1.984) 3.092 2.087 ( -1.969 0.000 1.568) 2.517 2.144 ( -2.012 0.000 -3.221) 3.798 2.144 ( 1.908 0.000 1.910) 2.699 2.194 ( 2.246 0.000 -2.977) 3.729 2.264 ( 0.621 0.000 4.102) 4.149 2.294 ( -0.460 0.000 2.266) 2.312 2.327 ( -1.991 0.000 -2.480) 3.180 2.357 ( -1.755 0.000 -1.377) 2.230 2.432 ( -2.321 0.000 2.217) 3.210 2.478 ( 0.558 0.000 -1.008) 1.152 2.492 ( 0.669 0.000 6.029) 6.066 2.557 ( -2.069 0.000 4.354) 4.821 2.572 ( -0.296 0.000 3.846) 3.858 2.625 ( 0.664 0.000 -3.994) 4.049 2.646 ( 0.404 0.000 -0.585) 0.711 2.653 ( 0.543 0.000 -5.011) 5.041 2.690 ( 1.218 0.000 -2.069) 2.401 2.750 ( -3.036 0.000 -4.379) 5.328 2.828 ( 0.163 0.000 2.522) 2.527 2.862 ( -2.498 0.000 -0.160) 2.503 2.919 ( -0.873 0.000 2.252) 2.415 2.920 ( -0.703 0.000 0.236) 0.742 2.929 ( -1.261 0.000 1.903) 2.283 2.944 ( -2.081 0.000 -1.641) 2.650 3.004 ( 0.962 0.000 0.004) 0.962 3.054 ( -1.788 0.000 -2.257) 2.880 3.076 ( 2.884 0.000 0.203) 2.891 3.095 ( 2.451 0.000 -1.474) 2.860 3.128 ( 0.845 0.000 0.771) 1.144 3.150 ( -0.038 0.000 -1.240) 1.241 3.186 ( 0.685 0.000 2.447) 2.541 3.237 ( 0.296 0.000 2.173) 2.193 3.244 ( -1.185 0.000 -2.337) 2.620 3.276 ( 0.617 0.000 -1.119) 1.278 3.290 ( -0.587 0.000 -2.586) 2.652 3.323 ( -0.606 0.000 -2.453) 2.527 3.422 ( 0.778 0.000 -0.121) 0.787 3.435 ( -0.102 0.000 -1.151) 1.156 3.512 ( 0.740 0.000 1.650) 1.809 3.547 ( -0.586 0.000 -0.712) 0.922 3.582 ( 0.165 0.000 1.268) 1.279 3.618 ( -1.065 0.000 -0.333) 1.116 3.685 ( -0.921 0.000 0.600) 1.100 3.701 ( -0.961 0.000 -0.191) 0.980 3.776 ( 1.849 0.000 1.482) 2.370 3.813 ( -0.088 0.000 -1.574) 1.577 3.894 ( 0.566 0.000 1.741) 1.831 3.915 ( 0.073 0.000 0.450) 0.456 3.985 ( -1.624 0.000 0.854) 1.835 4.002 ( -1.481 0.000 -0.644) 1.615 4.117 ( 2.128 0.000 1.768) 2.767 4.138 ( 0.261 0.000 -0.193) 0.325 4.141 ( 0.162 0.000 -0.438) 0.466 4.160 ( 1.748 0.000 -2.325) 2.909 4.197 ( 0.106 0.000 1.725) 1.728 4.230 ( 0.573 0.000 -1.302) 1.422 4.578 ( -0.009 0.000 1.201) 1.201 4.580 ( -0.072 0.000 1.022) 1.024 4.852 ( 1.197 0.000 0.668) 1.371 4.868 ( 0.823 0.000 -0.811) 1.155 5.183 ( -2.826 0.000 4.824) 5.591 5.233 ( -6.018 0.000 0.628) 6.051 5.792 ( 0.338 0.000 0.228) 0.408 5.798 ( 0.390 0.000 -0.239) 0.458 5.855 ( -0.426 0.000 0.279) 0.509 5.860 ( -0.459 0.000 -0.119) 0.474 6.574 ( 2.173 0.000 0.698) 2.282 6.602 ( 3.163 0.000 -1.759) 3.619 6.636 ( -0.224 0.000 1.013) 1.038 6.664 ( 0.373 0.000 -1.308) 1.360 7.735 ( 0.025 0.000 -0.672) 0.673 7.736 ( -0.002 0.000 -0.729) 0.729 8.059 ( 0.173 0.000 1.163) 1.176 8.068 ( 2.280 0.000 1.475) 2.715 8.069 ( -0.215 0.000 0.279) 0.352 8.104 ( 3.297 0.000 -1.794) 3.753 8.186 ( -2.145 0.000 1.687) 2.729 8.243 ( -2.276 0.000 -3.379) 4.074 8.608 ( 0.481 0.000 0.418) 0.638 8.615 ( 0.191 0.000 -0.132) 0.232 8.761 ( -0.627 0.000 2.940) 3.007 8.804 ( -2.586 0.000 -0.755) 2.694 ======================= Grid point 72 (27/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -8.433 0.000 10.372) 13.367 0.980 ( 8.433 0.000 10.372) 13.367 1.069 ( -6.679 0.000 10.635) 12.559 1.069 ( 6.679 0.000 10.635) 12.559 1.185 ( -1.281 0.000 3.281) 3.522 1.185 ( 1.281 0.000 3.281) 3.522 1.209 ( -3.338 0.000 -8.533) 9.163 1.209 ( 3.338 0.000 -8.533) 9.163 1.355 ( -0.985 0.000 -5.149) 5.243 1.355 ( 0.985 0.000 -5.149) 5.243 1.471 ( -4.127 0.000 1.496) 4.390 1.471 ( 4.127 0.000 1.496) 4.390 1.526 ( -1.534 0.000 -1.365) 2.053 1.526 ( 1.534 0.000 -1.365) 2.053 1.569 ( -1.432 0.000 -1.304) 1.937 1.569 ( 1.432 0.000 -1.304) 1.937 1.723 ( -3.235 0.000 -0.138) 3.238 1.723 ( 3.235 0.000 -0.138) 3.238 1.746 ( -5.647 0.000 6.734) 8.789 1.746 ( 5.647 0.000 6.734) 8.789 1.822 ( -0.833 0.000 -3.290) 3.394 1.822 ( 0.833 0.000 -3.290) 3.394 1.904 ( -3.198 0.000 -5.539) 6.396 1.904 ( 3.198 0.000 -5.539) 6.396 1.979 ( -1.239 0.000 0.341) 1.285 1.979 ( 1.239 0.000 0.341) 1.285 2.091 ( -2.618 0.000 -1.486) 3.011 2.091 ( 2.618 0.000 -1.486) 3.011 2.217 ( -4.131 0.000 1.500) 4.395 2.217 ( 4.131 0.000 1.500) 4.395 2.264 ( -2.452 0.000 -1.663) 2.963 2.264 ( 2.452 0.000 -1.663) 2.963 2.317 ( -2.127 0.000 2.450) 3.244 2.317 ( 2.127 0.000 2.450) 3.244 2.446 ( -2.828 0.000 -0.779) 2.934 2.446 ( 2.828 0.000 -0.779) 2.934 2.515 ( -1.759 0.000 5.321) 5.604 2.515 ( 1.759 0.000 5.321) 5.604 2.600 ( -3.381 0.000 -0.595) 3.433 2.600 ( 3.381 0.000 -0.595) 3.433 2.647 ( -1.141 0.000 -4.746) 4.881 2.647 ( 1.141 0.000 -4.746) 4.881 2.720 ( -1.244 0.000 -1.653) 2.069 2.720 ( 1.244 0.000 -1.653) 2.069 2.830 ( -0.474 0.000 0.772) 0.906 2.830 ( 0.474 0.000 0.772) 0.906 2.910 ( -0.284 0.000 1.999) 2.019 2.910 ( 0.284 0.000 1.999) 2.019 2.918 ( -0.587 0.000 -0.503) 0.773 2.918 ( 0.587 0.000 -0.503) 0.773 3.022 ( -1.191 0.000 -1.088) 1.614 3.022 ( 1.191 0.000 -1.088) 1.614 3.115 ( -0.709 0.000 0.236) 0.747 3.115 ( 0.709 0.000 0.236) 0.747 3.143 ( -0.650 0.000 -0.514) 0.829 3.143 ( 0.650 0.000 -0.514) 0.829 3.212 ( -1.782 0.000 -0.442) 1.836 3.212 ( 1.782 0.000 -0.442) 1.836 3.254 ( -1.211 0.000 -1.032) 1.591 3.254 ( 1.211 0.000 -1.032) 1.591 3.310 ( -0.914 0.000 -0.832) 1.236 3.310 ( 0.914 0.000 -0.832) 1.236 3.430 ( -0.242 0.000 -0.515) 0.569 3.430 ( 0.242 0.000 -0.515) 0.569 3.531 ( -1.014 0.000 -0.101) 1.019 3.531 ( 1.014 0.000 -0.101) 1.019 3.593 ( -1.062 0.000 1.567) 1.893 3.593 ( 1.062 0.000 1.567) 1.893 3.683 ( -0.606 0.000 -0.511) 0.793 3.683 ( 0.606 0.000 -0.511) 0.793 3.804 ( -0.917 0.000 -0.052) 0.918 3.804 ( 0.917 0.000 -0.052) 0.918 3.909 ( -0.738 0.000 1.267) 1.466 3.909 ( 0.738 0.000 1.267) 1.466 3.975 ( -0.752 0.000 -0.076) 0.756 3.975 ( 0.752 0.000 -0.076) 0.756 4.142 ( -0.074 0.000 -0.300) 0.309 4.142 ( 0.074 0.000 -0.300) 0.309 4.160 ( -1.653 0.000 0.142) 1.659 4.160 ( 1.653 0.000 0.142) 1.659 4.219 ( -1.508 0.000 -0.170) 1.518 4.219 ( 1.508 0.000 -0.170) 1.518 4.578 ( -0.047 0.000 1.111) 1.112 4.578 ( 0.047 0.000 1.111) 1.112 4.875 ( -0.584 0.000 0.078) 0.589 4.875 ( 0.584 0.000 0.078) 0.589 5.153 ( -1.020 0.000 3.095) 3.259 5.153 ( 1.020 0.000 3.095) 3.259 5.800 ( -0.265 0.000 0.259) 0.370 5.800 ( 0.265 0.000 0.259) 0.370 5.852 ( -0.226 0.000 -0.128) 0.260 5.852 ( 0.226 0.000 -0.128) 0.260 6.614 ( -1.437 0.000 1.294) 1.934 6.614 ( 1.437 0.000 1.294) 1.934 6.656 ( -1.345 0.000 -2.145) 2.532 6.656 ( 1.345 0.000 -2.145) 2.532 7.736 ( -0.022 0.000 -0.695) 0.696 7.736 ( 0.022 0.000 -0.695) 0.696 8.064 ( -0.275 0.000 0.716) 0.767 8.064 ( 0.275 0.000 0.716) 0.767 8.126 ( -3.084 0.000 1.790) 3.566 8.126 ( 3.084 0.000 1.790) 3.566 8.181 ( -3.566 0.000 -3.069) 4.705 8.181 ( 3.566 0.000 -3.069) 4.705 8.616 ( -0.181 0.000 0.155) 0.239 8.616 ( 0.181 0.000 0.155) 0.239 8.762 ( -1.098 0.000 1.358) 1.746 8.762 ( 1.098 0.000 1.358) 1.746 ======================= Grid point 75 (28/36) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 3.105 12.878) 13.247 0.769 ( 0.000 -9.454 17.975) 20.310 1.030 ( 0.000 -1.123 -10.005) 10.068 1.117 ( 0.000 1.982 5.673) 6.009 1.149 ( 0.000 -8.025 -10.422) 13.153 1.191 ( 0.000 -0.254 -0.555) 0.610 1.291 ( 0.000 -2.785 -0.179) 2.790 1.303 ( 0.000 0.748 3.673) 3.749 1.338 ( 0.000 2.190 3.197) 3.876 1.349 ( 0.000 -0.201 -2.042) 2.052 1.421 ( 0.000 -1.045 2.609) 2.811 1.464 ( 0.000 1.474 5.704) 5.891 1.482 ( 0.000 -4.306 -3.297) 5.423 1.494 ( 0.000 0.164 1.366) 1.376 1.558 ( 0.000 5.597 5.010) 7.512 1.576 ( 0.000 -4.692 -5.402) 7.156 1.643 ( 0.000 -1.467 -8.603) 8.727 1.726 ( 0.000 3.345 6.913) 7.680 1.753 ( 0.000 6.362 -8.427) 10.559 1.764 ( 0.000 -1.782 3.568) 3.988 1.843 ( 0.000 0.538 3.507) 3.548 1.877 ( 0.000 -0.430 -6.017) 6.033 1.899 ( 0.000 -1.573 -2.651) 3.083 1.924 ( 0.000 6.452 -8.575) 10.731 1.972 ( 0.000 1.070 1.686) 1.997 2.002 ( 0.000 -0.378 -1.522) 1.568 2.090 ( 0.000 -0.855 2.539) 2.679 2.135 ( 0.000 -2.190 -1.060) 2.433 2.186 ( 0.000 4.179 1.175) 4.341 2.199 ( 0.000 -0.259 -1.012) 1.045 2.291 ( 0.000 1.581 3.791) 4.108 2.322 ( 0.000 3.253 3.188) 4.554 2.338 ( 0.000 -0.352 0.101) 0.366 2.391 ( 0.000 2.812 -3.842) 4.761 2.431 ( 0.000 -2.059 3.019) 3.654 2.460 ( 0.000 -0.022 0.355) 0.355 2.529 ( 0.000 -0.654 2.346) 2.435 2.535 ( 0.000 -2.588 0.018) 2.588 2.567 ( 0.000 0.089 7.569) 7.570 2.577 ( 0.000 2.175 0.274) 2.193 2.658 ( 0.000 1.816 -5.691) 5.974 2.699 ( 0.000 0.702 -3.601) 3.669 2.739 ( 0.000 3.638 1.541) 3.951 2.787 ( 0.000 -0.082 -1.386) 1.389 2.855 ( 0.000 0.994 -0.151) 1.005 2.862 ( 0.000 -2.494 -0.273) 2.509 2.878 ( 0.000 -2.589 3.425) 4.294 2.935 ( 0.000 1.191 -1.844) 2.195 2.950 ( 0.000 -0.184 0.470) 0.505 2.979 ( 0.000 -0.152 3.452) 3.456 2.984 ( 0.000 -0.592 -2.002) 2.088 3.054 ( 0.000 -1.740 -1.948) 2.612 3.067 ( 0.000 3.004 -0.972) 3.158 3.085 ( 0.000 0.786 -1.295) 1.515 3.099 ( 0.000 -0.933 0.008) 0.933 3.117 ( 0.000 -3.106 -0.874) 3.226 3.174 ( 0.000 -0.966 3.417) 3.551 3.227 ( 0.000 -2.134 -1.821) 2.805 3.248 ( 0.000 0.840 3.498) 3.597 3.259 ( 0.000 -0.078 -2.162) 2.163 3.288 ( 0.000 -1.775 -4.027) 4.401 3.320 ( 0.000 -1.298 -2.381) 2.712 3.385 ( 0.000 -1.647 -0.044) 1.648 3.406 ( 0.000 -2.611 -1.176) 2.864 3.531 ( 0.000 2.595 2.709) 3.752 3.585 ( 0.000 2.868 -0.517) 2.914 3.601 ( 0.000 1.778 0.074) 1.780 3.641 ( 0.000 1.043 -2.227) 2.459 3.715 ( 0.000 -0.136 1.272) 1.279 3.726 ( 0.000 1.363 0.204) 1.378 3.742 ( 0.000 0.300 2.495) 2.513 3.802 ( 0.000 -1.243 -2.457) 2.753 3.891 ( 0.000 0.278 2.038) 2.057 3.916 ( 0.000 0.098 0.509) 0.518 4.005 ( 0.000 -1.168 0.458) 1.254 4.014 ( 0.000 -0.037 -0.727) 0.727 4.077 ( 0.000 -1.094 2.259) 2.510 4.120 ( 0.000 -2.103 2.140) 3.000 4.124 ( 0.000 -1.020 -1.770) 2.043 4.161 ( 0.000 1.497 -1.816) 2.354 4.199 ( 0.000 -0.727 0.104) 0.734 4.228 ( 0.000 3.122 -2.672) 4.109 4.554 ( 0.000 -2.752 0.351) 2.774 4.555 ( 0.000 -2.634 0.109) 2.636 4.855 ( 0.000 1.676 0.917) 1.911 4.875 ( 0.000 1.776 -0.866) 1.975 5.176 ( 0.000 -4.293 5.038) 6.619 5.241 ( 0.000 -6.869 -0.563) 6.892 5.795 ( 0.000 0.605 0.070) 0.609 5.797 ( 0.000 0.519 -0.205) 0.558 5.856 ( 0.000 -0.461 0.354) 0.581 5.861 ( 0.000 -0.520 0.000) 0.520 6.546 ( 0.000 -0.417 0.007) 0.417 6.551 ( 0.000 -0.328 -0.437) 0.546 6.623 ( 0.000 -1.560 0.860) 1.781 6.637 ( 0.000 -1.873 -0.431) 1.922 7.755 ( 0.000 2.041 -0.451) 2.090 7.762 ( 0.000 2.565 -1.180) 2.823 8.030 ( 0.000 -2.597 0.596) 2.664 8.030 ( 0.000 -3.521 0.488) 3.555 8.047 ( 0.000 -0.016 1.063) 1.063 8.066 ( 0.000 -0.132 -0.621) 0.635 8.226 ( 0.000 1.338 1.050) 1.701 8.267 ( 0.000 0.000 -2.664) 2.664 8.608 ( 0.000 0.530 0.491) 0.723 8.616 ( 0.000 0.371 -0.212) 0.427 8.747 ( 0.000 -2.269 2.903) 3.685 8.793 ( 0.000 -3.984 -0.973) 4.101 ======================= Grid point 76 (29/36) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 5.983 -3.194 13.850) 15.422 0.910 ( 10.567 -0.860 11.898) 15.936 1.073 ( 1.376 -3.745 -4.943) 6.352 1.126 ( -0.830 1.583 -0.304) 1.813 1.155 ( -0.666 -1.127 2.636) 2.943 1.171 ( 0.242 -2.898 -2.483) 3.824 1.211 ( -4.094 -0.952 0.623) 4.249 1.280 ( -2.232 -0.409 -1.317) 2.624 1.315 ( -0.141 -0.789 -0.921) 1.221 1.361 ( 0.095 2.105 -1.797) 2.770 1.428 ( 1.102 2.372 2.126) 3.370 1.486 ( 2.258 -3.339 -0.306) 4.042 1.498 ( 1.151 -2.969 1.414) 3.484 1.522 ( 1.097 -0.517 -1.040) 1.597 1.539 ( 0.328 3.549 1.365) 3.816 1.607 ( -0.360 2.141 -3.407) 4.039 1.661 ( 1.706 -3.297 -4.364) 5.729 1.695 ( -0.315 0.213 -1.997) 2.033 1.740 ( -0.150 0.688 4.470) 4.525 1.796 ( -0.229 2.875 2.411) 3.759 1.817 ( -0.811 0.439 -2.149) 2.339 1.878 ( -0.730 -1.132 -2.815) 3.121 1.912 ( 0.553 -2.304 -0.570) 2.437 1.915 ( -6.144 0.301 1.840) 6.421 1.956 ( -1.618 -0.673 -1.528) 2.325 1.989 ( 4.168 6.189 -7.138) 10.326 2.095 ( -1.904 0.292 0.590) 2.015 2.100 ( -0.297 -2.461 -0.144) 2.483 2.199 ( 1.029 3.808 1.289) 4.150 2.218 ( 1.721 0.221 -0.729) 1.882 2.290 ( 0.075 1.041 1.940) 2.203 2.325 ( 0.960 3.229 3.214) 4.656 2.337 ( -2.147 0.558 0.247) 2.232 2.373 ( 0.558 3.282 -0.666) 3.395 2.435 ( -1.690 -0.400 3.185) 3.627 2.463 ( 1.078 -0.047 0.523) 1.199 2.503 ( -1.305 -0.751 0.478) 1.579 2.520 ( -0.438 1.512 4.216) 4.500 2.556 ( -0.086 -3.110 -1.010) 3.271 2.620 ( -0.198 0.838 0.790) 1.169 2.646 ( -0.105 0.566 -4.039) 4.080 2.705 ( 0.514 0.071 -3.633) 3.670 2.729 ( -0.785 2.952 0.501) 3.096 2.738 ( -2.577 0.304 -0.452) 2.634 2.835 ( -1.418 -1.329 1.351) 2.367 2.853 ( -1.228 1.036 2.194) 2.719 2.886 ( 0.750 -1.881 -0.220) 2.037 2.923 ( -1.097 0.766 -0.979) 1.658 2.942 ( -0.370 1.054 -0.085) 1.121 2.956 ( -1.064 0.548 0.124) 1.203 3.000 ( 0.396 -0.188 -0.017) 0.438 3.041 ( -1.217 -1.288 -1.605) 2.391 3.079 ( 1.609 -0.371 1.209) 2.046 3.096 ( 1.090 -0.444 -0.277) 1.209 3.123 ( 0.871 -0.226 -1.103) 1.423 3.127 ( 0.413 -2.203 -1.280) 2.581 3.189 ( 1.482 0.081 2.204) 2.657 3.227 ( 0.881 -0.654 1.090) 1.547 3.247 ( -0.942 0.169 -1.749) 1.994 3.267 ( 0.201 -0.859 -0.740) 1.151 3.284 ( 0.443 -0.543 -1.913) 2.037 3.312 ( -0.678 -0.863 -2.298) 2.546 3.386 ( -0.012 -2.775 -0.158) 2.780 3.401 ( -0.559 -2.952 -1.057) 3.185 3.537 ( 0.600 2.439 1.850) 3.119 3.575 ( -0.930 2.478 -0.657) 2.727 3.603 ( 0.332 1.850 0.829) 2.054 3.640 ( -0.461 1.510 -1.396) 2.107 3.688 ( -1.615 0.209 0.877) 1.850 3.701 ( -1.262 0.117 0.303) 1.303 3.774 ( 1.581 -0.245 1.050) 1.913 3.803 ( 0.029 -1.111 -1.442) 1.820 3.897 ( 0.534 0.284 1.773) 1.873 3.917 ( -0.017 0.138 0.564) 0.580 3.985 ( -1.041 -0.065 0.756) 1.288 4.002 ( -1.134 0.083 -0.864) 1.428 4.093 ( 1.382 -1.504 2.162) 2.974 4.123 ( 0.197 -1.833 1.832) 2.600 4.146 ( 1.589 -1.206 -1.965) 2.800 4.167 ( 0.512 1.034 -2.380) 2.645 4.205 ( 0.544 0.471 0.762) 1.048 4.233 ( 0.097 1.791 -2.139) 2.791 4.551 ( -0.146 -2.944 0.467) 2.984 4.554 ( -0.162 -2.716 0.140) 2.725 4.866 ( 1.004 1.490 0.808) 1.970 4.882 ( 0.545 1.482 -0.623) 1.698 5.148 ( -2.218 -3.562 4.140) 5.895 5.184 ( -4.366 -4.805 1.269) 6.615 5.797 ( 0.237 0.486 0.212) 0.581 5.801 ( 0.283 0.348 -0.123) 0.465 5.851 ( -0.376 -0.405 0.260) 0.610 5.856 ( -0.416 -0.474 -0.086) 0.637 6.568 ( 1.934 -0.638 0.590) 2.120 6.589 ( 2.681 -1.163 -1.320) 3.207 6.622 ( -0.115 -1.405 0.896) 1.670 6.644 ( 0.344 -1.923 -0.993) 2.191 7.755 ( 0.033 2.042 -0.512) 2.105 7.759 ( -0.184 2.370 -0.951) 2.560 8.025 ( -0.170 -2.881 0.778) 2.989 8.028 ( -0.178 -3.574 0.520) 3.616 8.078 ( 2.741 0.408 1.018) 2.953 8.105 ( 3.305 -0.126 -1.410) 3.596 8.203 ( -2.263 1.266 1.052) 2.798 8.243 ( -2.332 -0.047 -2.637) 3.520 8.613 ( 0.440 0.488 0.380) 0.759 8.619 ( 0.189 0.372 -0.086) 0.426 8.738 ( -0.581 -2.189 2.378) 3.284 8.769 ( -1.910 -3.244 -0.149) 3.767 ======================= Grid point 77 (30/36) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -8.744 -2.985 9.824) 13.487 0.949 ( 8.744 -2.985 9.824) 13.487 1.092 ( -6.530 2.333 6.797) 9.709 1.092 ( 6.530 2.333 6.797) 9.709 1.161 ( -2.390 -2.535 -2.479) 4.276 1.161 ( 2.390 -2.535 -2.479) 4.276 1.212 ( -3.853 -1.246 -3.766) 5.530 1.212 ( 3.853 -1.246 -3.766) 5.530 1.346 ( -1.587 2.085 -3.680) 4.518 1.346 ( 1.587 2.085 -3.680) 4.518 1.492 ( -1.505 -1.877 -0.626) 2.486 1.492 ( 1.505 -1.877 -0.626) 2.486 1.530 ( -2.342 1.798 1.310) 3.230 1.530 ( 2.342 1.798 1.310) 3.230 1.578 ( -2.333 1.120 -0.692) 2.679 1.578 ( 2.333 1.120 -0.692) 2.679 1.669 ( -2.779 -2.287 -0.666) 3.660 1.669 ( 2.779 -2.287 -0.666) 3.660 1.763 ( -3.327 -5.122 -4.165) 7.392 1.763 ( 3.327 -5.122 -4.165) 7.392 1.818 ( -2.664 4.395 5.049) 7.204 1.818 ( 2.664 4.395 5.049) 7.204 1.885 ( -1.581 -1.672 -0.673) 2.397 1.885 ( 1.581 -1.672 -0.673) 2.397 1.985 ( -3.263 0.925 -1.590) 3.746 1.985 ( 3.263 0.925 -1.590) 3.746 2.099 ( -1.217 1.690 -2.029) 2.908 2.099 ( 1.217 1.690 -2.029) 2.908 2.232 ( -1.855 0.552 1.361) 2.366 2.232 ( 1.855 0.552 1.361) 2.366 2.292 ( -0.632 2.022 -0.964) 2.328 2.292 ( 0.632 2.022 -0.964) 2.328 2.355 ( -1.561 3.605 2.675) 4.753 2.355 ( 1.561 3.605 2.675) 4.753 2.451 ( -1.755 -0.539 2.670) 3.241 2.451 ( 1.755 -0.539 2.670) 3.241 2.508 ( -1.118 1.007 0.160) 1.513 2.508 ( 1.118 1.007 0.160) 1.513 2.564 ( -2.048 -1.453 -1.581) 2.967 2.564 ( 2.048 -1.453 -1.581) 2.967 2.687 ( -2.423 0.317 -0.273) 2.459 2.687 ( 2.423 0.317 -0.273) 2.459 2.716 ( -0.781 0.101 -2.141) 2.282 2.716 ( 0.781 0.101 -2.141) 2.282 2.832 ( -0.962 0.861 1.643) 2.090 2.832 ( 0.962 0.861 1.643) 2.090 2.899 ( -0.965 -0.142 -0.185) 0.993 2.899 ( 0.965 -0.142 -0.185) 0.993 2.941 ( -0.318 1.416 -0.383) 1.501 2.941 ( 0.318 1.416 -0.383) 1.501 3.015 ( -1.170 -0.764 -0.169) 1.408 3.015 ( 1.170 -0.764 -0.169) 1.408 3.107 ( -0.573 -1.155 0.597) 1.421 3.107 ( 0.573 -1.155 0.597) 1.421 3.128 ( -0.092 -1.299 -0.930) 1.600 3.128 ( 0.092 -1.299 -0.930) 1.600 3.222 ( -1.559 0.949 -0.525) 1.899 3.222 ( 1.559 0.949 -0.525) 1.899 3.253 ( -1.096 -0.334 -0.245) 1.172 3.253 ( 1.096 -0.334 -0.245) 1.172 3.300 ( -0.565 -0.756 -1.231) 1.551 3.300 ( 0.565 -0.756 -1.231) 1.551 3.388 ( -0.450 -3.475 -0.683) 3.570 3.388 ( 0.450 -3.475 -0.683) 3.570 3.554 ( -1.024 2.265 0.251) 2.498 3.554 ( 1.024 2.265 0.251) 2.498 3.618 ( -1.200 1.898 0.860) 2.404 3.618 ( 1.200 1.898 0.860) 2.404 3.680 ( -0.602 -0.271 -0.434) 0.789 3.680 ( 0.602 -0.271 -0.434) 0.789 3.798 ( -0.708 -0.863 -0.006) 1.116 3.798 ( 0.708 -0.863 -0.006) 1.116 3.910 ( -0.630 0.142 1.131) 1.303 3.910 ( 0.630 0.142 1.131) 1.303 3.982 ( -0.664 0.576 -0.130) 0.888 3.982 ( 0.664 0.576 -0.130) 0.888 4.118 ( -0.815 -1.826 1.896) 2.756 4.118 ( 0.815 -1.826 1.896) 2.756 4.170 ( -0.527 -0.427 -2.376) 2.471 4.170 ( 0.527 -0.427 -2.376) 2.471 4.222 ( -1.034 1.261 -0.321) 1.662 4.222 ( 1.034 1.261 -0.321) 1.662 4.551 ( -0.092 -2.970 0.371) 2.994 4.551 ( 0.092 -2.970 0.371) 2.994 4.885 ( -0.532 1.170 0.197) 1.301 4.885 ( 0.532 1.170 0.197) 1.301 5.124 ( -0.756 -2.936 2.853) 4.163 5.124 ( 0.756 -2.936 2.853) 4.163 5.802 ( -0.197 0.291 0.240) 0.426 5.802 ( 0.197 0.291 0.240) 0.426 5.848 ( -0.189 -0.380 -0.082) 0.432 5.848 ( 0.189 -0.380 -0.082) 0.432 6.603 ( -1.222 -1.102 1.026) 1.939 6.603 ( 1.222 -1.102 1.026) 1.939 6.638 ( -1.170 -1.780 -1.610) 2.670 6.638 ( 1.170 -1.780 -1.610) 2.670 7.756 ( -0.110 2.122 -0.670) 2.228 7.756 ( 0.110 2.122 -0.670) 2.228 8.025 ( -0.117 -3.382 0.706) 3.457 8.025 ( 0.117 -3.382 0.706) 3.457 8.143 ( -3.415 1.065 1.108) 3.745 8.143 ( 3.415 1.065 1.108) 3.745 8.180 ( -3.752 -0.174 -2.396) 4.455 8.180 ( 3.752 -0.174 -2.396) 4.455 8.620 ( -0.149 0.412 0.164) 0.468 8.620 ( 0.149 0.412 0.164) 0.468 8.738 ( -0.811 -2.359 1.195) 2.766 8.738 ( 0.811 -2.359 1.195) 2.766 ======================= Grid point 80 (31/36) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 -2.227 9.090) 9.359 0.817 ( 0.000 4.777 6.149) 7.787 0.931 ( 0.000 -12.444 -10.986) 16.600 1.004 ( 0.000 -2.002 -6.476) 6.778 1.147 ( 0.000 1.760 2.935) 3.422 1.191 ( 0.000 -0.385 0.037) 0.387 1.252 ( 0.000 -2.999 -1.542) 3.372 1.271 ( 0.000 -0.389 -4.182) 4.200 1.320 ( 0.000 -4.534 0.532) 4.565 1.365 ( 0.000 -6.828 -1.094) 6.915 1.380 ( 0.000 2.519 0.547) 2.578 1.432 ( 0.000 3.281 1.953) 3.819 1.488 ( 0.000 -3.245 -0.894) 3.366 1.497 ( 0.000 -0.386 2.221) 2.254 1.510 ( 0.000 1.681 -2.970) 3.413 1.626 ( 0.000 -1.239 -6.830) 6.941 1.714 ( 0.000 6.337 5.111) 8.142 1.762 ( 0.000 4.125 4.391) 6.025 1.780 ( 0.000 2.874 4.999) 5.766 1.802 ( 0.000 -2.458 -4.639) 5.250 1.847 ( 0.000 -2.065 -3.332) 3.920 1.913 ( 0.000 6.384 6.086) 8.820 1.940 ( 0.000 5.650 -6.173) 8.368 1.968 ( 0.000 -0.547 -0.299) 0.624 1.976 ( 0.000 -0.294 -0.886) 0.934 2.036 ( 0.000 1.186 -4.198) 4.362 2.097 ( 0.000 -1.940 3.505) 4.006 2.109 ( 0.000 2.489 2.156) 3.293 2.161 ( 0.000 -0.602 -0.181) 0.628 2.196 ( 0.000 -2.699 -2.116) 3.429 2.300 ( 0.000 -0.281 6.589) 6.595 2.353 ( 0.000 0.448 1.880) 1.933 2.406 ( 0.000 4.535 0.825) 4.610 2.450 ( 0.000 -0.133 0.130) 0.186 2.452 ( 0.000 4.179 0.010) 4.179 2.460 ( 0.000 2.083 -2.807) 3.495 2.515 ( 0.000 0.445 0.841) 0.952 2.518 ( 0.000 0.998 -2.161) 2.380 2.567 ( 0.000 -0.810 5.831) 5.887 2.605 ( 0.000 -0.189 4.003) 4.008 2.678 ( 0.000 -0.144 -1.991) 1.996 2.688 ( 0.000 -1.662 -3.210) 3.615 2.727 ( 0.000 -2.449 0.796) 2.575 2.746 ( 0.000 -3.828 1.746) 4.207 2.853 ( 0.000 2.280 2.899) 3.688 2.883 ( 0.000 3.262 0.630) 3.323 2.908 ( 0.000 2.140 0.351) 2.168 2.950 ( 0.000 -0.251 -2.183) 2.197 2.954 ( 0.000 0.802 -0.949) 1.243 2.971 ( 0.000 -0.324 -2.155) 2.179 2.984 ( 0.000 0.712 1.408) 1.578 3.008 ( 0.000 -2.524 -0.256) 2.536 3.048 ( 0.000 -3.811 -0.015) 3.811 3.051 ( 0.000 -2.654 -0.004) 2.654 3.112 ( 0.000 0.486 -1.590) 1.663 3.121 ( 0.000 2.608 -2.556) 3.652 3.147 ( 0.000 -1.428 3.292) 3.589 3.192 ( 0.000 -1.641 -1.367) 2.135 3.241 ( 0.000 -2.121 -3.113) 3.766 3.242 ( 0.000 -2.646 -2.646) 3.742 3.276 ( 0.000 1.217 1.536) 1.959 3.297 ( 0.000 -0.509 0.751) 0.907 3.365 ( 0.000 -1.094 -0.677) 1.286 3.368 ( 0.000 -0.301 -1.767) 1.793 3.587 ( 0.000 3.212 2.806) 4.265 3.635 ( 0.000 2.125 -1.055) 2.373 3.642 ( 0.000 2.430 0.451) 2.472 3.658 ( 0.000 0.815 -1.299) 1.534 3.696 ( 0.000 -1.273 2.302) 2.630 3.748 ( 0.000 -0.005 -1.043) 1.043 3.756 ( 0.000 0.772 0.902) 1.187 3.771 ( 0.000 -1.443 -1.017) 1.765 3.900 ( 0.000 0.662 1.865) 1.979 3.915 ( 0.000 -0.166 1.043) 1.056 3.979 ( 0.000 -1.492 1.095) 1.851 4.002 ( 0.000 -1.685 -0.553) 1.773 4.068 ( 0.000 0.310 0.780) 0.840 4.079 ( 0.000 -1.230 2.147) 2.474 4.102 ( 0.000 -1.241 -1.740) 2.137 4.135 ( 0.000 -2.832 -2.452) 3.746 4.246 ( 0.000 4.660 0.602) 4.698 4.302 ( 0.000 4.449 -4.295) 6.184 4.476 ( 0.000 -5.503 -0.903) 5.576 4.489 ( 0.000 -4.349 -2.206) 4.876 4.899 ( 0.000 3.100 1.395) 3.400 4.920 ( 0.000 3.014 -0.416) 3.043 5.082 ( 0.000 -5.346 3.208) 6.234 5.110 ( 0.000 -6.548 0.964) 6.619 5.810 ( 0.000 1.001 0.109) 1.007 5.810 ( 0.000 0.893 0.010) 0.893 5.844 ( 0.000 -0.791 0.301) 0.846 5.848 ( 0.000 -0.870 0.049) 0.872 6.540 ( 0.000 -0.104 0.108) 0.150 6.546 ( 0.000 -0.210 -0.389) 0.442 6.591 ( 0.000 -1.659 0.500) 1.733 6.597 ( 0.000 -2.113 -0.096) 2.115 7.806 ( 0.000 3.356 -0.016) 3.356 7.821 ( 0.000 3.642 -1.520) 3.947 7.957 ( 0.000 -4.136 0.765) 4.206 7.970 ( 0.000 -3.674 -0.400) 3.695 8.050 ( 0.000 0.255 0.643) 0.692 8.062 ( 0.000 -0.315 -0.392) 0.503 8.246 ( 0.000 0.728 0.346) 0.806 8.264 ( 0.000 -0.341 -1.398) 1.439 8.620 ( 0.000 0.732 0.305) 0.793 8.624 ( 0.000 0.468 -0.081) 0.475 8.702 ( 0.000 -2.200 1.527) 2.678 8.720 ( 0.000 -3.380 0.146) 3.383 ======================= Grid point 81 (32/36) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 7.141 -1.739 7.542) 10.530 0.925 ( 5.278 -5.941 -6.650) 10.362 0.979 ( 8.722 0.492 4.003) 9.610 1.085 ( -4.008 -1.291 0.432) 4.233 1.140 ( -1.624 -1.918 -0.026) 2.513 1.155 ( 4.674 0.461 -4.167) 6.279 1.220 ( -0.706 0.487 -1.402) 1.643 1.240 ( -1.085 -0.804 -1.403) 1.947 1.335 ( -0.414 -1.884 1.851) 2.674 1.375 ( 1.562 -5.043 0.226) 5.284 1.385 ( 1.772 -1.272 -2.660) 3.439 1.440 ( 0.325 2.767 -3.467) 4.448 1.484 ( -0.086 -0.244 1.566) 1.587 1.539 ( 2.020 0.994 -2.127) 3.097 1.554 ( 3.728 -1.269 -0.055) 3.938 1.622 ( -1.105 -0.531 -3.609) 3.812 1.664 ( -2.895 1.319 0.756) 3.270 1.676 ( -4.002 -2.254 0.862) 4.673 1.764 ( -2.006 2.627 1.971) 3.848 1.809 ( -4.991 0.580 0.369) 5.038 1.860 ( 1.201 -0.079 -1.762) 2.134 1.882 ( -3.831 0.971 -2.967) 4.942 1.907 ( -2.480 2.351 2.349) 4.146 1.947 ( -2.542 1.300 -0.614) 2.921 1.981 ( 2.658 6.860 3.794) 8.278 2.058 ( -1.272 -1.017 1.587) 2.274 2.095 ( 0.255 2.924 -1.673) 3.378 2.109 ( 4.476 0.518 -3.422) 5.658 2.183 ( 1.835 -1.599 1.776) 3.013 2.212 ( 1.052 -2.341 -0.237) 2.578 2.329 ( -1.714 2.816 3.484) 4.796 2.349 ( 4.100 0.626 4.854) 6.385 2.399 ( -1.946 2.479 -0.964) 3.295 2.417 ( -0.908 3.413 1.342) 3.779 2.459 ( -0.530 1.135 2.367) 2.678 2.477 ( 0.102 -0.769 -0.889) 1.180 2.502 ( 0.219 1.461 -1.310) 1.974 2.516 ( -0.501 1.222 -2.362) 2.706 2.566 ( 0.000 1.641 3.200) 3.596 2.604 ( -1.462 -2.817 2.399) 3.978 2.653 ( -1.012 0.288 -1.562) 1.884 2.682 ( -0.864 -1.946 -1.039) 2.369 2.711 ( -0.975 -2.063 1.219) 2.587 2.733 ( -1.389 -2.717 1.891) 3.590 2.847 ( 0.440 3.016 2.108) 3.706 2.889 ( -0.727 2.136 -1.172) 2.543 2.893 ( 0.201 2.017 0.536) 2.097 2.933 ( -1.166 0.209 -1.572) 1.968 2.958 ( -0.031 0.572 -1.089) 1.231 2.961 ( -0.222 0.032 -0.308) 0.381 2.998 ( -0.504 -0.758 -0.091) 0.915 3.010 ( -0.057 -1.471 -0.893) 1.722 3.045 ( 1.117 -2.049 1.581) 2.818 3.067 ( 1.079 -3.275 -0.368) 3.468 3.104 ( -0.105 0.387 -0.199) 0.448 3.120 ( -0.737 -0.384 -0.442) 0.941 3.188 ( 3.053 0.114 0.193) 3.061 3.215 ( 1.710 -0.926 -0.450) 1.996 3.238 ( 0.015 -1.499 -2.814) 3.188 3.245 ( 0.187 -1.565 -1.909) 2.476 3.282 ( 0.506 0.619 0.588) 0.993 3.300 ( 0.236 -0.504 -0.284) 0.625 3.349 ( -1.601 -0.908 -1.037) 2.113 3.359 ( -0.943 -1.061 -1.151) 1.828 3.589 ( 0.260 2.905 2.321) 3.727 3.622 ( -1.129 2.349 0.037) 2.607 3.639 ( -0.038 1.712 0.093) 1.715 3.656 ( -0.418 0.153 -0.839) 0.950 3.686 ( -0.728 0.098 1.141) 1.357 3.713 ( -2.204 0.954 -0.347) 2.427 3.763 ( 0.210 -1.059 0.372) 1.142 3.772 ( 0.032 -2.300 -0.840) 2.449 3.907 ( 0.638 0.937 1.561) 1.929 3.921 ( 0.338 0.472 0.815) 1.001 3.977 ( 0.034 -0.980 0.988) 1.392 3.996 ( -0.526 -1.225 -0.412) 1.396 4.077 ( 0.731 0.032 1.228) 1.430 4.088 ( 0.562 -1.184 1.856) 2.272 4.118 ( 1.226 -1.655 -1.753) 2.705 4.141 ( 0.314 -2.695 -2.172) 3.476 4.255 ( 0.858 4.464 -0.177) 4.549 4.296 ( -0.629 4.356 -3.808) 5.820 4.472 ( -0.220 -5.496 -0.703) 5.545 4.484 ( -0.509 -4.663 -1.953) 5.081 4.906 ( 0.674 2.913 1.200) 3.222 4.922 ( 0.137 2.843 -0.168) 2.851 5.067 ( -1.120 -4.736 2.823) 5.626 5.085 ( -1.973 -5.294 1.440) 5.830 5.810 ( 0.020 0.850 0.176) 0.869 5.811 ( 0.049 0.735 0.050) 0.739 5.841 ( -0.271 -0.712 0.226) 0.795 5.844 ( -0.324 -0.808 0.001) 0.870 6.557 ( 1.455 -0.359 0.344) 1.537 6.569 ( 1.767 -0.898 -0.683) 2.096 6.593 ( 0.119 -1.455 0.566) 1.566 6.604 ( 0.388 -2.077 -0.404) 2.152 7.806 ( 0.070 3.393 -0.156) 3.398 7.816 ( -0.390 3.597 -1.094) 3.780 7.954 ( -0.116 -4.151 0.552) 4.189 7.962 ( -0.530 -3.783 -0.125) 3.822 8.084 ( 3.133 0.367 0.513) 3.196 8.099 ( 3.279 -0.390 -0.801) 3.397 8.221 ( -2.375 0.693 0.353) 2.499 8.239 ( -2.397 -0.367 -1.381) 2.791 8.624 ( 0.405 0.746 0.252) 0.885 8.627 ( 0.257 0.553 0.011) 0.610 8.694 ( -0.584 -2.241 1.274) 2.643 8.707 ( -1.071 -3.024 0.298) 3.221 ======================= Grid point 82 (33/36) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -9.550 -1.262 4.736) 10.734 0.902 ( 9.550 -1.262 4.736) 10.734 1.033 ( -5.262 -6.979 -4.858) 10.000 1.033 ( 5.262 -6.979 -4.858) 10.000 1.192 ( -6.219 4.685 3.465) 8.522 1.192 ( 6.219 4.685 3.465) 8.522 1.218 ( -0.878 2.315 -0.936) 2.647 1.218 ( 0.878 2.315 -0.936) 2.647 1.390 ( -3.424 0.487 -2.782) 4.439 1.390 ( 3.424 0.487 -2.782) 4.439 1.421 ( -2.393 -4.421 -1.431) 5.227 1.421 ( 2.393 -4.421 -1.431) 5.227 1.536 ( -6.165 -0.688 0.921) 6.271 1.536 ( 6.165 -0.688 0.921) 6.271 1.599 ( -3.325 -0.370 -2.656) 4.271 1.599 ( 3.325 -0.370 -2.656) 4.271 1.653 ( -1.196 -0.687 -0.609) 1.508 1.653 ( 1.196 -0.687 -0.609) 1.508 1.678 ( -1.731 -1.638 -1.956) 3.083 1.678 ( 1.731 -1.638 -1.956) 3.083 1.861 ( -1.751 1.121 0.774) 2.219 1.861 ( 1.751 1.121 0.774) 2.219 1.898 ( -1.724 1.110 -0.176) 2.058 1.898 ( 1.724 1.110 -0.176) 2.058 2.021 ( -1.607 3.869 2.592) 4.927 2.021 ( 1.607 3.869 2.592) 4.927 2.150 ( -1.678 1.500 -1.338) 2.618 2.150 ( 1.678 1.500 -1.338) 2.618 2.220 ( -1.948 0.427 1.971) 2.804 2.220 ( 1.948 0.427 1.971) 2.804 2.323 ( -3.443 1.073 1.265) 3.822 2.323 ( 3.443 1.073 1.265) 3.822 2.418 ( -1.418 2.498 1.597) 3.287 2.418 ( 1.418 2.498 1.597) 3.287 2.462 ( -3.712 1.731 1.546) 4.378 2.462 ( 3.712 1.731 1.546) 4.378 2.508 ( -1.821 -0.837 -2.188) 2.967 2.508 ( 1.821 -0.837 -2.188) 2.967 2.561 ( -0.465 -0.721 0.565) 1.027 2.561 ( 0.465 -0.721 0.565) 1.027 2.663 ( -0.942 -0.790 0.714) 1.422 2.663 ( 0.942 -0.790 0.714) 1.422 2.706 ( -0.717 -1.499 1.681) 2.363 2.706 ( 0.717 -1.499 1.681) 2.363 2.871 ( -1.337 2.686 0.348) 3.020 2.871 ( 1.337 2.686 0.348) 3.020 2.906 ( -1.250 0.857 -1.207) 1.938 2.906 ( 1.250 0.857 -1.207) 1.938 2.958 ( -0.146 0.171 -0.742) 0.775 2.958 ( 0.146 0.171 -0.742) 0.775 2.996 ( -0.493 -1.273 0.338) 1.406 2.996 ( 0.493 -1.273 0.338) 1.406 3.074 ( -0.810 -1.591 0.538) 1.865 3.074 ( 0.810 -1.591 0.538) 1.865 3.106 ( -0.507 -1.332 -0.383) 1.476 3.106 ( 0.507 -1.332 -0.383) 1.476 3.234 ( -0.682 -0.293 -0.394) 0.841 3.234 ( 0.682 -0.293 -0.394) 0.841 3.242 ( -0.405 -0.124 -0.958) 1.048 3.242 ( 0.405 -0.124 -0.958) 1.048 3.297 ( -1.271 0.415 -1.059) 1.706 3.297 ( 1.271 0.415 -1.059) 1.706 3.333 ( -1.183 -2.145 -1.045) 2.663 3.333 ( 1.183 -2.145 -1.045) 2.663 3.601 ( -0.889 2.408 1.232) 2.847 3.601 ( 0.889 2.408 1.232) 2.847 3.643 ( -0.559 0.485 -0.064) 0.742 3.643 ( 0.559 0.485 -0.064) 0.742 3.683 ( -0.641 1.023 -0.180) 1.220 3.683 ( 0.641 1.023 -0.180) 1.220 3.769 ( -0.305 -2.231 -0.064) 2.253 3.769 ( 0.305 -2.231 -0.064) 2.253 3.920 ( -0.471 1.072 0.945) 1.504 3.920 ( 0.471 1.072 0.945) 1.504 3.984 ( -0.561 -0.803 0.287) 1.021 3.984 ( 0.561 -0.803 0.287) 1.021 4.090 ( -0.387 -0.648 1.670) 1.833 4.090 ( 0.387 -0.648 1.670) 1.833 4.138 ( -0.627 -2.275 -1.907) 3.034 4.138 ( 0.627 -2.275 -1.907) 3.034 4.277 ( -1.154 4.271 -2.109) 4.901 4.277 ( 1.154 4.271 -2.109) 4.901 4.473 ( -0.390 -5.224 -1.138) 5.361 4.473 ( 0.390 -5.224 -1.138) 5.361 4.920 ( -0.485 2.678 0.555) 2.777 4.920 ( 0.485 2.678 0.555) 2.777 5.056 ( -0.446 -4.140 2.125) 4.675 5.056 ( 0.446 -4.140 2.125) 4.675 5.811 ( -0.083 0.632 0.196) 0.667 5.811 ( 0.083 0.632 0.196) 0.667 5.838 ( -0.112 -0.674 0.023) 0.684 5.838 ( 0.112 -0.674 0.023) 0.684 6.583 ( -0.771 -0.857 0.491) 1.254 6.583 ( 0.771 -0.857 0.491) 1.254 6.602 ( -0.743 -1.820 -0.678) 2.079 6.602 ( 0.743 -1.820 -0.678) 2.079 7.809 ( -0.248 3.489 -0.517) 3.536 7.809 ( 0.248 3.489 -0.517) 3.536 7.955 ( -0.193 -4.041 0.240) 4.053 7.955 ( 0.193 -4.041 0.240) 4.053 8.157 ( -3.642 0.546 0.257) 3.691 8.157 ( 3.642 0.546 0.257) 3.691 8.175 ( -3.726 -0.386 -1.127) 3.912 8.175 ( 3.726 -0.386 -1.127) 3.912 8.631 ( -0.061 0.770 0.164) 0.790 8.631 ( 0.061 0.770 0.164) 0.790 8.689 ( -0.369 -2.558 0.717) 2.682 8.689 ( 0.369 -2.558 0.717) 2.682 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 -8.468 -5.832) 10.282 0.710 ( 0.000 8.468 -5.832) 10.282 0.934 ( 0.000 -5.421 1.627) 5.660 0.934 ( 0.000 5.421 1.627) 5.660 1.187 ( 0.000 -0.769 0.407) 0.871 1.187 ( 0.000 0.769 0.407) 0.871 1.232 ( 0.000 -2.726 -2.436) 3.655 1.232 ( 0.000 2.726 -2.436) 3.655 1.282 ( 0.000 -0.703 -3.747) 3.812 1.282 ( 0.000 0.703 -3.747) 3.812 1.432 ( 0.000 -2.324 2.085) 3.122 1.432 ( 0.000 2.324 2.085) 3.122 1.476 ( 0.000 -1.230 2.594) 2.871 1.476 ( 0.000 1.230 2.594) 2.871 1.580 ( 0.000 -4.144 -5.253) 6.691 1.580 ( 0.000 4.144 -5.253) 6.691 1.745 ( 0.000 -2.142 -2.491) 3.286 1.745 ( 0.000 2.142 -2.491) 3.286 1.810 ( 0.000 -1.801 -0.868) 1.999 1.810 ( 0.000 1.801 -0.868) 1.999 1.936 ( 0.000 -8.378 5.169) 9.844 1.936 ( 0.000 8.378 5.169) 9.844 1.967 ( 0.000 -0.581 -0.732) 0.935 1.967 ( 0.000 0.581 -0.732) 0.935 2.006 ( 0.000 -1.441 1.243) 1.903 2.006 ( 0.000 1.441 1.243) 1.903 2.122 ( 0.000 -3.288 1.449) 3.593 2.122 ( 0.000 3.288 1.449) 3.593 2.161 ( 0.000 -1.122 -0.773) 1.363 2.161 ( 0.000 1.122 -0.773) 1.363 2.324 ( 0.000 -2.902 4.839) 5.643 2.324 ( 0.000 2.902 4.839) 5.643 2.437 ( 0.000 -0.514 -3.232) 3.272 2.437 ( 0.000 0.514 -3.232) 3.272 2.516 ( 0.000 -0.366 -0.168) 0.403 2.516 ( 0.000 0.366 -0.168) 0.403 2.526 ( 0.000 -0.146 -0.746) 0.760 2.526 ( 0.000 0.146 -0.746) 0.760 2.565 ( 0.000 -2.979 5.420) 6.185 2.565 ( 0.000 2.979 5.420) 6.185 2.666 ( 0.000 -0.178 0.005) 0.178 2.666 ( 0.000 0.178 0.005) 0.178 2.706 ( 0.000 -0.370 0.337) 0.500 2.706 ( 0.000 0.370 0.337) 0.500 2.912 ( 0.000 -3.358 1.427) 3.648 2.912 ( 0.000 3.358 1.427) 3.648 2.924 ( 0.000 -0.669 0.313) 0.738 2.924 ( 0.000 0.669 0.313) 0.738 2.971 ( 0.000 -0.270 -1.010) 1.045 2.971 ( 0.000 0.270 -1.010) 1.045 2.992 ( 0.000 -0.138 0.173) 0.221 2.992 ( 0.000 0.138 0.173) 0.221 3.011 ( 0.000 -0.735 -2.244) 2.361 3.011 ( 0.000 0.735 -2.244) 2.361 3.119 ( 0.000 -0.692 1.343) 1.511 3.119 ( 0.000 0.692 1.343) 1.511 3.168 ( 0.000 -1.391 -2.275) 2.666 3.168 ( 0.000 1.391 -2.275) 2.666 3.206 ( 0.000 -0.266 -2.590) 2.603 3.206 ( 0.000 0.266 -2.590) 2.603 3.293 ( 0.000 -0.419 1.547) 1.603 3.293 ( 0.000 0.419 1.547) 1.603 3.363 ( 0.000 -0.345 -1.481) 1.520 3.363 ( 0.000 0.345 -1.481) 1.520 3.640 ( 0.000 -2.169 2.118) 3.032 3.640 ( 0.000 2.169 2.118) 3.032 3.665 ( 0.000 -0.460 -0.004) 0.460 3.665 ( 0.000 0.460 -0.004) 0.460 3.709 ( 0.000 -2.563 -1.196) 2.828 3.709 ( 0.000 2.563 -1.196) 2.828 3.765 ( 0.000 -0.245 0.760) 0.798 3.765 ( 0.000 0.245 0.760) 0.798 3.912 ( 0.000 -0.333 1.131) 1.179 3.912 ( 0.000 0.333 1.131) 1.179 3.968 ( 0.000 -0.919 1.059) 1.402 3.968 ( 0.000 0.919 1.059) 1.402 4.081 ( 0.000 -0.984 -0.846) 1.298 4.081 ( 0.000 0.984 -0.846) 1.298 4.089 ( 0.000 -1.837 -0.831) 2.016 4.089 ( 0.000 1.837 -0.831) 2.016 4.342 ( 0.000 -4.234 0.234) 4.241 4.342 ( 0.000 4.234 0.234) 4.241 4.410 ( 0.000 -2.859 -4.727) 5.524 4.410 ( 0.000 2.859 -4.727) 5.524 4.957 ( 0.000 -1.662 1.410) 2.180 4.957 ( 0.000 1.662 1.410) 2.180 5.021 ( 0.000 -1.660 0.985) 1.930 5.021 ( 0.000 1.660 0.985) 1.930 5.828 ( 0.000 -0.942 0.177) 0.959 5.828 ( 0.000 0.942 0.177) 0.959 5.829 ( 0.000 -1.053 0.114) 1.059 5.829 ( 0.000 1.053 0.114) 1.059 6.543 ( 0.000 -0.242 -0.125) 0.272 6.543 ( 0.000 0.242 -0.125) 0.272 6.574 ( 0.000 -0.116 0.204) 0.235 6.574 ( 0.000 0.116 0.204) 0.235 7.868 ( 0.000 -2.014 -0.286) 2.035 7.868 ( 0.000 2.014 -0.286) 2.035 7.905 ( 0.000 -1.985 -0.415) 2.028 7.905 ( 0.000 1.985 -0.415) 2.028 8.055 ( 0.000 -0.346 0.110) 0.363 8.055 ( 0.000 0.346 0.110) 0.363 8.256 ( 0.000 -0.490 -0.369) 0.613 8.256 ( 0.000 0.490 -0.369) 0.613 8.630 ( 0.000 -0.101 0.112) 0.151 8.630 ( 0.000 0.101 0.112) 0.151 8.681 ( 0.000 -0.456 0.560) 0.722 8.681 ( 0.000 0.456 0.560) 0.722 ======================= Grid point 87 (35/36) ======================= q-point: ( 0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 5.914 -6.561 -3.662) 9.562 0.770 ( 5.914 6.561 -3.662) 9.562 1.050 ( 3.856 -3.612 0.117) 5.285 1.050 ( 3.856 3.612 0.117) 5.285 1.138 ( 0.903 -2.766 0.659) 2.983 1.138 ( 0.903 2.766 0.659) 2.983 1.245 ( 1.588 -4.154 -1.189) 4.603 1.245 ( 1.588 4.154 -1.189) 4.603 1.278 ( 0.185 -2.989 -2.777) 4.084 1.278 ( 0.185 2.989 -2.777) 4.084 1.438 ( 0.553 -3.231 1.100) 3.458 1.438 ( 0.553 3.231 1.100) 3.458 1.513 ( 1.413 -2.462 -1.393) 3.162 1.513 ( 1.413 2.462 -1.393) 3.162 1.589 ( 0.654 -3.713 -1.748) 4.156 1.589 ( 0.654 3.713 -1.748) 4.156 1.647 ( -5.106 -0.524 -1.696) 5.405 1.647 ( -5.106 0.524 -1.696) 5.405 1.812 ( -2.290 -1.915 -0.642) 3.053 1.812 ( -2.290 1.915 -0.642) 3.053 1.870 ( -5.278 -1.438 0.156) 5.473 1.870 ( -5.278 1.438 0.156) 5.473 1.960 ( -2.131 -1.247 0.186) 2.476 1.960 ( -2.131 1.247 0.186) 2.476 2.053 ( 3.852 -2.798 2.644) 5.446 2.053 ( 3.852 2.798 2.644) 5.446 2.123 ( -0.780 -3.928 0.305) 4.017 2.123 ( -0.780 3.928 0.305) 4.017 2.172 ( 3.850 -2.672 1.259) 4.853 2.172 ( 3.850 2.672 1.259) 4.853 2.356 ( 2.182 -0.125 3.589) 4.202 2.356 ( 2.182 0.125 3.589) 4.202 2.432 ( -1.263 -1.392 -0.324) 1.908 2.432 ( -1.263 1.392 -0.324) 1.908 2.484 ( -1.667 -2.312 0.089) 2.852 2.484 ( -1.667 2.312 0.089) 2.852 2.521 ( -0.718 -2.356 -0.096) 2.465 2.521 ( -0.718 2.356 -0.096) 2.465 2.569 ( -0.750 -1.676 1.262) 2.228 2.569 ( -0.750 1.676 1.262) 2.228 2.662 ( -0.054 -0.364 0.597) 0.701 2.662 ( -0.054 0.364 0.597) 0.701 2.692 ( -0.953 -0.841 1.595) 2.039 2.692 ( -0.953 0.841 1.595) 2.039 2.902 ( -0.305 -2.358 1.224) 2.674 2.902 ( -0.305 2.358 1.224) 2.674 2.920 ( -0.251 -0.893 -0.328) 0.984 2.920 ( -0.251 0.893 -0.328) 0.984 2.966 ( -0.281 -1.343 -1.149) 1.789 2.966 ( -0.281 1.343 -1.149) 1.789 2.986 ( -1.165 -2.126 -1.787) 3.012 2.986 ( -1.165 2.126 -1.787) 3.012 3.031 ( 2.245 -0.421 0.738) 2.400 3.031 ( 2.245 0.421 0.738) 2.400 3.109 ( -1.181 -0.727 0.990) 1.704 3.109 ( -1.181 0.727 0.990) 1.704 3.203 ( 2.581 -0.924 -2.034) 3.414 3.203 ( 2.581 0.924 -2.034) 3.414 3.216 ( 1.141 -0.550 -2.315) 2.639 3.216 ( 1.141 0.550 -2.315) 2.639 3.293 ( -0.013 -0.396 1.140) 1.207 3.293 ( -0.013 0.396 1.140) 1.207 3.349 ( -1.493 -0.379 -1.418) 2.094 3.349 ( -1.493 0.379 -1.418) 2.094 3.635 ( -0.339 -1.900 1.780) 2.625 3.635 ( -0.339 1.900 1.780) 2.625 3.652 ( -1.052 -0.604 0.239) 1.236 3.652 ( -1.052 0.604 0.239) 1.236 3.715 ( 0.321 -2.199 -0.838) 2.375 3.715 ( 0.321 2.199 -0.838) 2.375 3.741 ( -1.607 -0.785 0.216) 1.801 3.741 ( -1.607 0.785 0.216) 1.801 3.928 ( 1.235 -0.684 1.102) 1.791 3.928 ( 1.235 0.684 1.102) 1.791 3.964 ( -0.375 -0.978 0.950) 1.414 3.964 ( -0.375 0.978 0.950) 1.414 4.090 ( 0.732 -0.914 -0.554) 1.295 4.090 ( 0.732 0.914 -0.554) 1.295 4.096 ( 0.535 -1.630 -0.786) 1.887 4.096 ( 0.535 1.630 -0.786) 1.887 4.349 ( 0.721 -4.093 -0.491) 4.185 4.349 ( 0.721 4.093 -0.491) 4.185 4.397 ( -1.162 -3.158 -4.004) 5.230 4.397 ( -1.162 3.158 -4.004) 5.230 4.963 ( 0.581 -1.534 1.355) 2.128 4.963 ( 0.581 1.534 1.355) 2.128 5.007 ( -1.210 -1.477 1.065) 2.186 5.007 ( -1.210 1.477 1.065) 2.186 5.826 ( -0.144 -0.853 0.159) 0.880 5.826 ( -0.144 0.853 0.159) 0.880 5.827 ( -0.180 -0.936 0.112) 0.960 5.827 ( -0.180 0.936 0.112) 0.960 6.558 ( 1.242 -0.375 -0.104) 1.302 6.558 ( 1.242 0.375 -0.104) 1.302 6.580 ( 0.385 -0.312 0.117) 0.509 6.580 ( 0.385 0.312 0.117) 0.509 7.870 ( 0.290 -1.962 -0.251) 1.999 7.870 ( 0.290 1.962 -0.251) 1.999 7.895 ( -0.824 -1.929 -0.285) 2.117 7.895 ( -0.824 1.929 -0.285) 2.117 8.092 ( 3.226 -0.427 -0.101) 3.256 8.092 ( 3.226 0.427 -0.101) 3.256 8.231 ( -2.411 -0.485 -0.373) 2.488 8.231 ( -2.411 0.485 -0.373) 2.488 8.635 ( 0.542 -0.036 0.155) 0.565 8.635 ( 0.542 0.036 0.155) 0.565 8.672 ( -0.900 -0.359 0.470) 1.077 8.672 ( -0.900 0.359 0.470) 1.077 ======================= Grid point 89 (36/36) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -8.685 -3.908 -1.600) 9.657 0.925 ( -5.440 1.952 -1.600) 5.997 0.925 ( 5.440 -1.952 -1.600) 5.997 0.925 ( 8.685 3.908 -1.600) 9.657 1.254 ( -1.581 -1.348 0.376) 2.112 1.254 ( 0.751 -1.155 0.376) 1.428 1.254 ( -0.751 1.155 0.376) 1.428 1.254 ( 1.581 1.348 0.376) 2.112 1.371 ( -8.166 -0.627 -0.842) 8.234 1.371 ( -8.091 -0.295 -0.842) 8.140 1.371 ( 8.091 0.295 -0.842) 8.140 1.371 ( 8.166 0.627 -0.842) 8.234 1.550 ( -4.910 -2.506 -2.780) 6.174 1.550 ( 2.088 -1.158 -2.780) 3.665 1.550 ( -2.088 1.158 -2.780) 3.665 1.550 ( 4.910 2.506 -2.780) 6.174 1.667 ( -6.109 -1.050 0.094) 6.200 1.667 ( -6.104 1.042 0.094) 6.193 1.667 ( 6.104 -1.042 0.094) 6.193 1.667 ( 6.109 1.050 0.094) 6.200 1.889 ( -3.476 -1.329 -0.789) 3.804 1.889 ( -2.269 -0.182 -0.789) 2.409 1.889 ( 2.269 0.182 -0.789) 2.409 1.889 ( 3.476 1.329 -0.789) 3.804 2.102 ( -1.454 -4.242 1.460) 4.716 2.102 ( 1.368 -4.234 1.460) 4.683 2.102 ( -1.368 4.234 1.460) 4.683 2.102 ( 1.454 4.242 1.460) 4.716 2.299 ( -6.403 -4.211 2.467) 8.051 2.299 ( -0.715 -2.759 2.467) 3.769 2.299 ( 0.715 2.759 2.467) 3.769 2.299 ( 6.403 4.211 2.467) 8.051 2.450 ( -2.758 -1.815 1.523) 3.636 2.450 ( 0.988 -1.280 1.523) 2.222 2.450 ( -0.988 1.280 1.523) 2.222 2.450 ( 2.758 1.815 1.523) 3.636 2.528 ( -2.003 -2.119 -1.682) 3.367 2.528 ( 1.909 -2.098 -1.682) 3.298 2.528 ( -1.909 2.098 -1.682) 3.298 2.528 ( 2.003 2.119 -1.682) 3.367 2.675 ( -0.285 -1.416 2.325) 2.737 2.675 ( -0.263 -1.415 2.325) 2.734 2.675 ( 0.263 1.415 2.325) 2.734 2.675 ( 0.285 1.416 2.325) 2.737 2.909 ( -0.715 -1.269 0.206) 1.471 2.909 ( 0.688 -1.265 0.206) 1.455 2.909 ( -0.688 1.265 0.206) 1.455 2.909 ( 0.715 1.269 0.206) 1.471 2.967 ( -0.504 -1.585 -1.264) 2.089 2.967 ( 0.504 -1.585 -1.264) 2.088 2.967 ( -0.504 1.585 -1.264) 2.088 2.967 ( 0.504 1.585 -1.264) 2.089 3.075 ( -1.376 -1.347 0.501) 1.990 3.075 ( -0.831 -1.230 0.501) 1.567 3.075 ( 0.831 1.230 0.501) 1.567 3.075 ( 1.376 1.347 0.501) 1.990 3.235 ( -0.438 -0.574 -1.186) 1.388 3.235 ( 0.265 -0.547 -1.186) 1.333 3.235 ( -0.265 0.547 -1.186) 1.333 3.235 ( 0.438 0.574 -1.186) 1.388 3.309 ( -1.922 -0.778 -0.839) 2.237 3.309 ( -1.197 0.200 -0.839) 1.476 3.309 ( 1.197 -0.200 -0.839) 1.476 3.309 ( 1.922 0.778 -0.839) 2.237 3.634 ( -0.435 -1.223 0.927) 1.595 3.634 ( 0.426 -1.222 0.927) 1.592 3.634 ( -0.426 1.222 0.927) 1.592 3.634 ( 0.435 1.223 0.927) 1.595 3.721 ( -0.284 -2.713 -0.330) 2.748 3.721 ( 0.234 -2.712 -0.330) 2.742 3.721 ( -0.234 2.712 -0.330) 2.742 3.721 ( 0.284 2.713 -0.330) 2.748 3.951 ( -0.552 -2.180 0.944) 2.439 3.951 ( 0.220 -2.165 0.944) 2.372 3.951 ( -0.220 2.165 0.944) 2.372 3.951 ( 0.552 2.180 0.944) 2.439 4.101 ( -0.122 -1.560 -0.531) 1.652 4.101 ( 0.110 -1.560 -0.531) 1.651 4.101 ( -0.110 1.560 -0.531) 1.651 4.101 ( 0.122 1.560 -0.531) 1.652 4.370 ( -0.976 -5.607 -2.254) 6.121 4.370 ( 0.788 -5.599 -2.254) 6.087 4.370 ( -0.788 5.599 -2.254) 6.087 4.370 ( 0.976 5.607 -2.254) 6.121 4.981 ( -0.586 -3.813 1.219) 4.046 4.981 ( 0.248 -3.803 1.219) 4.002 4.981 ( -0.248 3.803 1.219) 4.002 4.981 ( 0.586 3.813 1.219) 4.046 5.825 ( -0.039 -0.795 0.125) 0.805 5.825 ( 0.039 -0.795 0.125) 0.805 5.825 ( -0.039 0.795 0.125) 0.805 5.825 ( 0.039 0.795 0.125) 0.805 6.579 ( -0.566 -0.529 -0.019) 0.775 6.579 ( 0.270 -0.467 -0.019) 0.540 6.579 ( -0.270 0.467 -0.019) 0.540 6.579 ( 0.566 0.529 -0.019) 0.775 7.880 ( -0.330 -4.044 -0.209) 4.063 7.880 ( 0.254 -4.043 -0.209) 4.056 7.880 ( -0.254 4.043 -0.209) 4.056 7.880 ( 0.330 4.044 -0.209) 4.063 8.166 ( -3.806 -0.477 -0.319) 3.849 8.166 ( -3.788 0.439 -0.319) 3.826 8.166 ( 3.788 -0.439 -0.319) 3.826 8.166 ( 3.806 0.477 -0.319) 3.849 8.651 ( -0.391 -1.474 0.289) 1.552 8.651 ( -0.220 -1.465 0.289) 1.510 8.651 ( 0.220 1.465 0.289) 1.510 8.651 ( 0.391 1.474 0.289) 1.552 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12960 10.0 76.411 78.612 70.521 0.000 0.000 0.000 3/12960 20.0 19.189 17.309 16.289 0.000 0.000 0.000 3/12960 30.0 8.749 7.805 7.482 0.000 0.000 0.000 3/12960 40.0 5.332 4.776 4.629 0.000 0.000 0.000 3/12960 50.0 3.789 3.417 3.330 0.000 0.000 0.000 3/12960 60.0 2.939 2.668 2.607 0.000 0.000 0.000 3/12960 70.0 2.406 2.198 2.149 0.000 0.000 0.000 3/12960 80.0 2.042 1.874 1.833 0.000 0.000 0.000 3/12960 90.0 1.777 1.638 1.601 0.000 0.000 0.000 3/12960 100.0 1.575 1.457 1.424 0.000 0.000 0.000 3/12960 110.0 1.416 1.314 1.283 0.000 0.000 0.000 3/12960 120.0 1.287 1.198 1.169 0.000 0.000 0.000 3/12960 130.0 1.181 1.101 1.074 0.000 0.000 0.000 3/12960 140.0 1.091 1.019 0.993 0.000 0.000 0.000 3/12960 150.0 1.015 0.949 0.925 0.000 0.000 0.000 3/12960 160.0 0.949 0.889 0.865 0.000 0.000 0.000 3/12960 170.0 0.891 0.836 0.813 0.000 0.000 0.000 3/12960 180.0 0.840 0.789 0.767 0.000 0.000 0.000 3/12960 190.0 0.795 0.747 0.726 0.000 0.000 0.000 3/12960 200.0 0.754 0.709 0.689 0.000 0.000 0.000 3/12960 210.0 0.717 0.675 0.656 0.000 0.000 0.000 3/12960 220.0 0.684 0.645 0.625 0.000 0.000 0.000 3/12960 230.0 0.654 0.617 0.598 0.000 0.000 0.000 3/12960 240.0 0.627 0.591 0.573 0.000 0.000 0.000 3/12960 250.0 0.601 0.567 0.550 0.000 0.000 0.000 3/12960 260.0 0.578 0.546 0.529 0.000 0.000 0.000 3/12960 270.0 0.556 0.526 0.509 0.000 0.000 0.000 3/12960 280.0 0.536 0.507 0.491 0.000 0.000 0.000 3/12960 290.0 0.518 0.490 0.474 0.000 0.000 0.000 3/12960 300.0 0.501 0.474 0.458 0.000 0.000 0.000 3/12960 310.0 0.484 0.458 0.443 0.000 0.000 0.000 3/12960 320.0 0.469 0.444 0.429 0.000 0.000 0.000 3/12960 330.0 0.455 0.431 0.416 0.000 0.000 0.000 3/12960 340.0 0.442 0.418 0.404 0.000 0.000 0.000 3/12960 350.0 0.429 0.407 0.393 0.000 0.000 0.000 3/12960 360.0 0.417 0.395 0.382 0.000 0.000 0.000 3/12960 370.0 0.406 0.385 0.372 0.000 0.000 0.000 3/12960 380.0 0.395 0.375 0.362 0.000 0.000 0.000 3/12960 390.0 0.385 0.365 0.353 0.000 0.000 0.000 3/12960 400.0 0.376 0.356 0.344 0.000 0.000 0.000 3/12960 410.0 0.367 0.348 0.335 0.000 0.000 0.000 3/12960 420.0 0.358 0.340 0.327 0.000 0.000 0.000 3/12960 430.0 0.350 0.332 0.320 0.000 0.000 0.000 3/12960 440.0 0.342 0.324 0.313 0.000 0.000 0.000 3/12960 450.0 0.334 0.317 0.306 0.000 0.000 0.000 3/12960 460.0 0.327 0.310 0.299 0.000 0.000 0.000 3/12960 470.0 0.320 0.304 0.293 0.000 0.000 0.000 3/12960 480.0 0.313 0.298 0.287 0.000 0.000 0.000 3/12960 490.0 0.307 0.292 0.281 0.000 0.000 0.000 3/12960 500.0 0.301 0.286 0.275 0.000 0.000 0.000 3/12960 510.0 0.295 0.280 0.270 0.000 0.000 0.000 3/12960 520.0 0.289 0.275 0.265 0.000 0.000 0.000 3/12960 530.0 0.284 0.270 0.260 0.000 0.000 0.000 3/12960 540.0 0.279 0.265 0.255 0.000 0.000 0.000 3/12960 550.0 0.274 0.260 0.250 0.000 0.000 0.000 3/12960 560.0 0.269 0.256 0.246 0.000 0.000 0.000 3/12960 570.0 0.264 0.251 0.242 0.000 0.000 0.000 3/12960 580.0 0.260 0.247 0.238 0.000 0.000 0.000 3/12960 590.0 0.255 0.243 0.234 0.000 0.000 0.000 3/12960 600.0 0.251 0.239 0.230 0.000 0.000 0.000 3/12960 610.0 0.247 0.235 0.226 0.000 0.000 0.000 3/12960 620.0 0.243 0.231 0.222 0.000 0.000 0.000 3/12960 630.0 0.239 0.228 0.219 0.000 0.000 0.000 3/12960 640.0 0.236 0.224 0.215 0.000 0.000 0.000 3/12960 650.0 0.232 0.221 0.212 0.000 0.000 0.000 3/12960 660.0 0.228 0.217 0.209 0.000 0.000 0.000 3/12960 670.0 0.225 0.214 0.206 0.000 0.000 0.000 3/12960 680.0 0.222 0.211 0.203 0.000 0.000 0.000 3/12960 690.0 0.219 0.208 0.200 0.000 0.000 0.000 3/12960 700.0 0.216 0.205 0.197 0.000 0.000 0.000 3/12960 710.0 0.213 0.202 0.194 0.000 0.000 0.000 3/12960 720.0 0.210 0.199 0.192 0.000 0.000 0.000 3/12960 730.0 0.207 0.197 0.189 0.000 0.000 0.000 3/12960 740.0 0.204 0.194 0.186 0.000 0.000 0.000 3/12960 750.0 0.201 0.192 0.184 0.000 0.000 0.000 3/12960 760.0 0.199 0.189 0.182 0.000 0.000 0.000 3/12960 770.0 0.196 0.187 0.179 0.000 0.000 0.000 3/12960 780.0 0.194 0.184 0.177 0.000 0.000 0.000 3/12960 790.0 0.191 0.182 0.175 0.000 0.000 0.000 3/12960 800.0 0.189 0.180 0.173 0.000 0.000 0.000 3/12960 810.0 0.187 0.178 0.170 0.000 0.000 0.000 3/12960 820.0 0.184 0.175 0.168 0.000 0.000 0.000 3/12960 830.0 0.182 0.173 0.166 0.000 0.000 0.000 3/12960 840.0 0.180 0.171 0.164 0.000 0.000 0.000 3/12960 850.0 0.178 0.169 0.162 0.000 0.000 0.000 3/12960 860.0 0.176 0.167 0.161 0.000 0.000 0.000 3/12960 870.0 0.174 0.165 0.159 0.000 0.000 0.000 3/12960 880.0 0.172 0.164 0.157 0.000 0.000 0.000 3/12960 890.0 0.170 0.162 0.155 0.000 0.000 0.000 3/12960 900.0 0.168 0.160 0.154 0.000 0.000 0.000 3/12960 910.0 0.166 0.158 0.152 0.000 0.000 0.000 3/12960 920.0 0.164 0.157 0.150 0.000 0.000 0.000 3/12960 930.0 0.163 0.155 0.149 0.000 0.000 0.000 3/12960 940.0 0.161 0.153 0.147 0.000 0.000 0.000 3/12960 950.0 0.159 0.152 0.145 0.000 0.000 0.000 3/12960 960.0 0.158 0.150 0.144 0.000 0.000 0.000 3/12960 970.0 0.156 0.149 0.142 0.000 0.000 0.000 3/12960 980.0 0.154 0.147 0.141 0.000 0.000 0.000 3/12960 990.0 0.153 0.146 0.140 0.000 0.000 0.000 3/12960 1000.0 0.151 0.144 0.138 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m465.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:31:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|