----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:27:03]------------------------- 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: [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.483728890054852 0.000000000000000 0.000000000000000 b 0.000000000000000 7.585403719999999 0.000000000000000 c -0.391511069137651 0.000000000000000 13.098947330542154 Atomic positions (fractional): *1 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 2 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 *3 Hg 0.99436550983474 0.70448709112485 0.23744597883266 200.590 *4 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 5 Hg 0.00563449016526 0.20448709112485 0.26255402116734 200.590 6 Hg 0.00563449016526 0.29551290887515 0.76255402116734 200.590 7 Hg 0.99436550983474 0.79551290887515 0.73744597883266 200.590 8 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 *9 Se 0.80945462315370 0.03614706854493 0.83020107847357 78.960 10 Se 0.19054537684630 0.96385293145507 0.16979892152643 78.960 11 Se 0.80945462315370 0.46385293145507 0.33020107847357 78.960 12 Se 0.19054537684630 0.53614706854493 0.66979892152643 78.960 *13 Cl 0.18980208683617 0.84527907597074 0.44113675836609 35.453 14 Cl 0.81019791316383 0.34527907597074 0.05886324163392 35.453 *15 Cl 0.64410072115424 0.72669033744451 0.56988866137587 35.453 16 Cl 0.64410072115424 0.77330966255549 0.06988866137587 35.453 *17 Cl 0.34313930159702 0.44833579049549 0.16407855294949 35.453 18 Cl 0.34313930159702 0.05166420950451 0.66407855294949 35.453 19 Cl 0.65686069840298 0.55166420950451 0.83592144705051 35.453 20 Cl 0.35589927884576 0.27330966255549 0.43011133862413 35.453 21 Cl 0.18980208683617 0.65472092402926 0.94113675836609 35.453 22 Cl 0.65686069840298 0.94833579049549 0.33592144705052 35.453 23 Cl 0.81019791316383 0.15472092402926 0.55886324163391 35.453 24 Cl 0.35589927884576 0.22669033744451 0.93011133862413 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.483728890054852 0.000000000000000 0.000000000000000 b 0.000000000000000 7.585403719999999 0.000000000000000 c -0.391511069137651 0.000000000000000 13.098947330542154 Atomic positions (fractional): *1 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 1 2 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 > 2 *3 Hg 0.99436550983474 0.70448709112485 0.23744597883266 200.590 > 3 *4 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 4 5 Hg 0.00563449016526 0.20448709112485 0.26255402116734 200.590 > 5 6 Hg 0.00563449016526 0.29551290887515 0.76255402116734 200.590 > 6 7 Hg 0.99436550983474 0.79551290887515 0.73744597883266 200.590 > 7 8 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 8 *9 Se 0.80945462315370 0.03614706854493 0.83020107847357 78.960 > 9 10 Se 0.19054537684630 0.96385293145507 0.16979892152643 78.960 > 10 11 Se 0.80945462315370 0.46385293145507 0.33020107847357 78.960 > 11 12 Se 0.19054537684630 0.53614706854493 0.66979892152643 78.960 > 12 *13 Cl 0.18980208683617 0.84527907597074 0.44113675836609 35.453 > 13 14 Cl 0.81019791316383 0.34527907597074 0.05886324163392 35.453 > 14 *15 Cl 0.64410072115424 0.72669033744451 0.56988866137587 35.453 > 15 16 Cl 0.64410072115424 0.77330966255549 0.06988866137587 35.453 > 16 *17 Cl 0.34313930159702 0.44833579049549 0.16407855294949 35.453 > 17 18 Cl 0.34313930159702 0.05166420950451 0.66407855294949 35.453 > 18 19 Cl 0.65686069840298 0.55166420950451 0.83592144705051 35.453 > 19 20 Cl 0.35589927884576 0.27330966255549 0.43011133862413 35.453 > 20 21 Cl 0.18980208683617 0.65472092402926 0.94113675836609 35.453 > 21 22 Cl 0.65686069840298 0.94833579049549 0.33592144705052 35.453 > 22 23 Cl 0.81019791316383 0.15472092402926 0.55886324163391 35.453 > 23 24 Cl 0.35589927884576 0.22669033744451 0.93011133862413 35.453 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.451186670164557 0.000000000000000 0.000000000000000 b 0.000000000000000 15.170807439999997 0.000000000000000 c -0.391511069137651 0.000000000000000 13.098947330542154 Atomic positions (fractional): *1 Hf 0.16666666666667 0.00000000000000 0.50000000000000 178.490 > 1 2 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 1 3 Hf 0.83333333333333 0.00000000000000 0.50000000000000 178.490 > 1 4 Hf 0.16666666666667 0.50000000000000 0.50000000000000 178.490 > 1 5 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 1 6 Hf 0.83333333333333 0.50000000000000 0.50000000000000 178.490 > 1 7 Hf 0.16666666666667 0.25000000000000 0.00000000000000 178.490 > 2 8 Hf 0.50000000000000 0.25000000000000 0.00000000000000 178.490 > 2 9 Hf 0.83333333333333 0.25000000000000 0.00000000000000 178.490 > 2 10 Hf 0.16666666666667 0.75000000000000 0.00000000000000 178.490 > 2 11 Hf 0.50000000000000 0.75000000000000 0.00000000000000 178.490 > 2 12 Hf 0.83333333333333 0.75000000000000 0.00000000000000 178.490 > 2 *13 Hg 0.33145516994491 0.35224354556243 0.23744597883266 200.590 > 3 14 Hg 0.66478850327825 0.35224354556243 0.23744597883266 200.590 > 3 15 Hg 0.99812183661158 0.35224354556243 0.23744597883266 200.590 > 3 16 Hg 0.33145516994491 0.85224354556243 0.23744597883266 200.590 > 3 17 Hg 0.66478850327825 0.85224354556243 0.23744597883266 200.590 > 3 18 Hg 0.99812183661158 0.85224354556243 0.23744597883266 200.590 > 3 *19 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 4 20 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 4 21 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 4 22 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 4 23 Hg 0.33333333333333 0.50000000000000 0.00000000000000 200.590 > 4 24 Hg 0.66666666666667 0.50000000000000 0.00000000000000 200.590 > 4 25 Hg 0.00187816338842 0.10224354556243 0.26255402116734 200.590 > 5 26 Hg 0.33521149672175 0.10224354556243 0.26255402116734 200.590 > 5 27 Hg 0.66854483005509 0.10224354556243 0.26255402116734 200.590 > 5 28 Hg 0.00187816338842 0.60224354556243 0.26255402116734 200.590 > 5 29 Hg 0.33521149672175 0.60224354556243 0.26255402116734 200.590 > 5 30 Hg 0.66854483005509 0.60224354556243 0.26255402116734 200.590 > 5 31 Hg 0.00187816338842 0.14775645443757 0.76255402116734 200.590 > 6 32 Hg 0.33521149672175 0.14775645443757 0.76255402116734 200.590 > 6 33 Hg 0.66854483005509 0.14775645443757 0.76255402116734 200.590 > 6 34 Hg 0.00187816338842 0.64775645443757 0.76255402116734 200.590 > 6 35 Hg 0.33521149672175 0.64775645443757 0.76255402116734 200.590 > 6 36 Hg 0.66854483005509 0.64775645443757 0.76255402116734 200.590 > 6 37 Hg 0.33145516994491 0.39775645443757 0.73744597883266 200.590 > 7 38 Hg 0.66478850327825 0.39775645443757 0.73744597883266 200.590 > 7 39 Hg 0.99812183661158 0.39775645443757 0.73744597883266 200.590 > 7 40 Hg 0.33145516994491 0.89775645443757 0.73744597883266 200.590 > 7 41 Hg 0.66478850327825 0.89775645443757 0.73744597883266 200.590 > 7 42 Hg 0.99812183661158 0.89775645443757 0.73744597883266 200.590 > 7 43 Hg 0.00000000000000 0.25000000000000 0.50000000000000 200.590 > 8 44 Hg 0.33333333333333 0.25000000000000 0.50000000000000 200.590 > 8 45 Hg 0.66666666666667 0.25000000000000 0.50000000000000 200.590 > 8 46 Hg 0.00000000000000 0.75000000000000 0.50000000000000 200.590 > 8 47 Hg 0.33333333333333 0.75000000000000 0.50000000000000 200.590 > 8 48 Hg 0.66666666666667 0.75000000000000 0.50000000000000 200.590 > 8 *49 Se 0.26981820771790 0.01807353427247 0.83020107847357 78.960 > 9 50 Se 0.60315154105123 0.01807353427247 0.83020107847357 78.960 > 9 51 Se 0.93648487438457 0.01807353427247 0.83020107847357 78.960 > 9 52 Se 0.26981820771790 0.51807353427247 0.83020107847357 78.960 > 9 53 Se 0.60315154105123 0.51807353427247 0.83020107847357 78.960 > 9 54 Se 0.93648487438457 0.51807353427247 0.83020107847357 78.960 > 9 55 Se 0.06351512561543 0.48192646572753 0.16979892152643 78.960 > 10 56 Se 0.39684845894877 0.48192646572753 0.16979892152643 78.960 > 10 57 Se 0.73018179228210 0.48192646572753 0.16979892152643 78.960 > 10 58 Se 0.06351512561543 0.98192646572753 0.16979892152643 78.960 > 10 59 Se 0.39684845894877 0.98192646572753 0.16979892152643 78.960 > 10 60 Se 0.73018179228210 0.98192646572753 0.16979892152643 78.960 > 10 61 Se 0.26981820771790 0.23192646572753 0.33020107847357 78.960 > 11 62 Se 0.60315154105123 0.23192646572753 0.33020107847357 78.960 > 11 63 Se 0.93648487438457 0.23192646572753 0.33020107847357 78.960 > 11 64 Se 0.26981820771790 0.73192646572753 0.33020107847357 78.960 > 11 65 Se 0.60315154105123 0.73192646572753 0.33020107847357 78.960 > 11 66 Se 0.93648487438457 0.73192646572753 0.33020107847357 78.960 > 11 67 Se 0.06351512561543 0.26807353427247 0.66979892152643 78.960 > 12 68 Se 0.39684845894877 0.26807353427247 0.66979892152643 78.960 > 12 69 Se 0.73018179228210 0.26807353427247 0.66979892152643 78.960 > 12 70 Se 0.06351512561543 0.76807353427247 0.66979892152643 78.960 > 12 71 Se 0.39684845894877 0.76807353427247 0.66979892152643 78.960 > 12 72 Se 0.73018179228210 0.76807353427247 0.66979892152643 78.960 > 12 *73 Cl 0.06326736227872 0.42263953798537 0.44113675836609 35.453 > 13 74 Cl 0.39660069561206 0.42263953798537 0.44113675836609 35.453 > 13 75 Cl 0.72993402894539 0.42263953798537 0.44113675836609 35.453 > 13 76 Cl 0.06326736227872 0.92263953798537 0.44113675836609 35.453 > 13 77 Cl 0.39660069561206 0.92263953798537 0.44113675836609 35.453 > 13 78 Cl 0.72993402894539 0.92263953798537 0.44113675836609 35.453 > 13 79 Cl 0.27006597105461 0.17263953798537 0.05886324163392 35.453 > 14 80 Cl 0.60339930438794 0.17263953798537 0.05886324163392 35.453 > 14 81 Cl 0.93673263772128 0.17263953798537 0.05886324163392 35.453 > 14 82 Cl 0.27006597105461 0.67263953798537 0.05886324163392 35.453 > 14 83 Cl 0.60339930438794 0.67263953798537 0.05886324163392 35.453 > 14 84 Cl 0.93673263772128 0.67263953798537 0.05886324163392 35.453 > 14 *85 Cl 0.21470024038475 0.36334516872225 0.56988866137587 35.453 > 15 86 Cl 0.54803357371808 0.36334516872225 0.56988866137587 35.453 > 15 87 Cl 0.88136690705141 0.36334516872225 0.56988866137587 35.453 > 15 88 Cl 0.21470024038475 0.86334516872225 0.56988866137587 35.453 > 15 89 Cl 0.54803357371808 0.86334516872225 0.56988866137587 35.453 > 15 90 Cl 0.88136690705141 0.86334516872225 0.56988866137587 35.453 > 15 91 Cl 0.21470024038475 0.38665483127775 0.06988866137587 35.453 > 16 92 Cl 0.54803357371808 0.38665483127775 0.06988866137587 35.453 > 16 93 Cl 0.88136690705141 0.38665483127775 0.06988866137587 35.453 > 16 94 Cl 0.21470024038475 0.88665483127775 0.06988866137587 35.453 > 16 95 Cl 0.54803357371808 0.88665483127775 0.06988866137587 35.453 > 16 96 Cl 0.88136690705141 0.88665483127775 0.06988866137587 35.453 > 16 *97 Cl 0.11437976719901 0.22416789524774 0.16407855294949 35.453 > 17 98 Cl 0.44771310053234 0.22416789524774 0.16407855294949 35.453 > 17 99 Cl 0.78104643386567 0.22416789524774 0.16407855294949 35.453 > 17 100 Cl 0.11437976719901 0.72416789524774 0.16407855294949 35.453 > 17 101 Cl 0.44771310053234 0.72416789524774 0.16407855294949 35.453 > 17 102 Cl 0.78104643386567 0.72416789524774 0.16407855294949 35.453 > 17 103 Cl 0.11437976719901 0.02583210475226 0.66407855294949 35.453 > 18 104 Cl 0.44771310053234 0.02583210475226 0.66407855294949 35.453 > 18 105 Cl 0.78104643386567 0.02583210475226 0.66407855294949 35.453 > 18 106 Cl 0.11437976719901 0.52583210475226 0.66407855294949 35.453 > 18 107 Cl 0.44771310053234 0.52583210475226 0.66407855294949 35.453 > 18 108 Cl 0.78104643386567 0.52583210475226 0.66407855294949 35.453 > 18 109 Cl 0.21895356613433 0.27583210475226 0.83592144705051 35.453 > 19 110 Cl 0.55228689946766 0.27583210475226 0.83592144705051 35.453 > 19 111 Cl 0.88562023280099 0.27583210475226 0.83592144705051 35.453 > 19 112 Cl 0.21895356613433 0.77583210475226 0.83592144705051 35.453 > 19 113 Cl 0.55228689946766 0.77583210475226 0.83592144705051 35.453 > 19 114 Cl 0.88562023280099 0.77583210475226 0.83592144705051 35.453 > 19 115 Cl 0.11863309294859 0.13665483127775 0.43011133862413 35.453 > 20 116 Cl 0.45196642628192 0.13665483127775 0.43011133862413 35.453 > 20 117 Cl 0.78529975961525 0.13665483127775 0.43011133862413 35.453 > 20 118 Cl 0.11863309294859 0.63665483127775 0.43011133862413 35.453 > 20 119 Cl 0.45196642628192 0.63665483127775 0.43011133862413 35.453 > 20 120 Cl 0.78529975961525 0.63665483127775 0.43011133862413 35.453 > 20 121 Cl 0.06326736227872 0.32736046201463 0.94113675836609 35.453 > 21 122 Cl 0.39660069561206 0.32736046201463 0.94113675836609 35.453 > 21 123 Cl 0.72993402894539 0.32736046201463 0.94113675836609 35.453 > 21 124 Cl 0.06326736227872 0.82736046201463 0.94113675836609 35.453 > 21 125 Cl 0.39660069561206 0.82736046201463 0.94113675836609 35.453 > 21 126 Cl 0.72993402894539 0.82736046201463 0.94113675836609 35.453 > 21 127 Cl 0.21895356613433 0.47416789524774 0.33592144705052 35.453 > 22 128 Cl 0.55228689946766 0.47416789524774 0.33592144705052 35.453 > 22 129 Cl 0.88562023280099 0.47416789524774 0.33592144705052 35.453 > 22 130 Cl 0.21895356613433 0.97416789524774 0.33592144705052 35.453 > 22 131 Cl 0.55228689946766 0.97416789524774 0.33592144705052 35.453 > 22 132 Cl 0.88562023280099 0.97416789524774 0.33592144705052 35.453 > 22 133 Cl 0.27006597105461 0.07736046201463 0.55886324163391 35.453 > 23 134 Cl 0.60339930438794 0.07736046201463 0.55886324163391 35.453 > 23 135 Cl 0.93673263772128 0.07736046201463 0.55886324163391 35.453 > 23 136 Cl 0.27006597105461 0.57736046201463 0.55886324163391 35.453 > 23 137 Cl 0.60339930438794 0.57736046201463 0.55886324163391 35.453 > 23 138 Cl 0.93673263772128 0.57736046201463 0.55886324163391 35.453 > 23 139 Cl 0.11863309294859 0.11334516872225 0.93011133862413 35.453 > 24 140 Cl 0.45196642628192 0.11334516872225 0.93011133862413 35.453 > 24 141 Cl 0.78529975961525 0.11334516872225 0.93011133862413 35.453 > 24 142 Cl 0.11863309294859 0.61334516872225 0.93011133862413 35.453 > 24 143 Cl 0.45196642628192 0.61334516872225 0.93011133862413 35.453 > 24 144 Cl 0.78529975961525 0.61334516872225 0.93011133862413 35.453 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3904394 0.0000000 -0.0639337 0.0000000 5.4685459 0.0000000 -0.0639333 0.0000000 5.3780599 -------------------------- Born effective charges -------------------------- 1 Hf 5.7937337 -0.4454593 -0.1784402 0.4410108 5.2096157 -0.0666017 0.2637841 -0.1240073 5.3025806 2 Hf 5.7937337 0.4454593 -0.1784402 -0.4410108 5.2096157 0.0666017 0.2637841 0.1240073 5.3025806 3 Hg 1.5221416 -0.2089223 0.1432255 0.5505060 2.2769148 -0.3247800 -0.4034550 -0.3037507 1.7543286 4 Hg 1.5752339 -0.0820569 -0.3284728 0.1456725 1.9898862 -0.1259667 0.5358288 -0.1187312 2.4757707 5 Hg 1.5221416 0.2089223 0.1432255 -0.5505060 2.2769148 0.3247800 -0.4034550 0.3037507 1.7543286 6 Hg 1.5221416 -0.2089223 0.1432255 0.5505060 2.2769148 -0.3247800 -0.4034550 -0.3037507 1.7543286 7 Hg 1.5221416 0.2089223 0.1432255 -0.5505060 2.2769148 0.3247800 -0.4034550 0.3037507 1.7543286 8 Hg 1.5752339 0.0820569 -0.3284728 -0.1456725 1.9898862 0.1259667 0.5358288 0.1187312 2.4757707 9 Se -0.1009710 -0.0751278 0.0315267 -0.1606045 -1.1831477 0.0010528 0.0552962 0.0804591 -1.0141808 10 Se -0.1009710 -0.0751278 0.0315267 -0.1606045 -1.1831477 0.0010528 0.0552962 0.0804591 -1.0141808 11 Se -0.1009710 0.0751278 0.0315267 0.1606045 -1.1831477 -0.0010528 0.0552962 -0.0804591 -1.0141808 12 Se -0.1009710 0.0751278 0.0315267 0.1606045 -1.1831477 -0.0010528 0.0552962 -0.0804591 -1.0141808 13 Cl -2.0017952 -1.0366267 -0.6034793 -1.1089868 -1.5310932 -0.1531784 -0.6284904 -0.1571931 -1.3325284 14 Cl -2.0017952 1.0366267 -0.6034793 1.1089868 -1.5310932 0.1531784 -0.6284904 0.1571931 -1.3325284 15 Cl -1.5378168 0.8526411 -0.3480696 0.7815427 -2.0870596 0.4609006 -0.3558572 0.4394490 -1.1620124 16 Cl -1.5378168 -0.8526411 -0.3480696 -0.7815427 -2.0870596 -0.4609006 -0.3558572 -0.4394490 -1.1620124 17 Cl -1.5660424 -0.1729885 1.0302531 -0.0861681 -1.0753653 0.2637605 0.9327001 0.2492959 -2.1347827 18 Cl -1.5660424 0.1729885 1.0302531 0.0861681 -1.0753653 -0.2637605 0.9327001 -0.2492959 -2.1347827 19 Cl -1.5660424 -0.1729885 1.0302531 -0.0861681 -1.0753653 0.2637605 0.9327001 0.2492959 -2.1347827 20 Cl -1.5378168 0.8526411 -0.3480696 0.7815427 -2.0870596 0.4609006 -0.3558572 0.4394490 -1.1620124 21 Cl -2.0017952 1.0366267 -0.6034793 1.1089868 -1.5310932 0.1531784 -0.6284904 0.1571931 -1.3325284 22 Cl -1.5660424 0.1729885 1.0302531 0.0861681 -1.0753653 -0.2637605 0.9327001 -0.2492959 -2.1347827 23 Cl -2.0017952 -1.0366267 -0.6034793 -1.1089868 -1.5310932 -0.1531784 -0.6284904 -0.1571931 -1.3325284 24 Cl -1.5378168 -0.8526411 -0.3480696 -0.7815427 -2.0870596 -0.4609006 -0.3558572 -0.4394490 -1.1620124 ---------------------------------------------------------------------------- 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: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3996 Number of blocks in projector: 3996 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: 868 Use submatrix version of eigh solver. (1) Block: 500 / 868 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 868 / 868 (1) 356 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 868 Use submatrix version of eigh solver. (1) Block: 500 / 868 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 868 / 868 (1) 356 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 868 Use submatrix version of eigh solver. (1) Block: 500 / 868 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 868 / 868 (1) 361 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 464 Use standard eigh solver. Tree of FC basis block matrices: - (3996, 3934), data: False |-- (464, 457), data: True |-- (464, 457), data: True |-- (464, 457), data: True |-- (868, 855), data: False |-- (868, 7), data: (868, 20) @ (20, 7) |-- (368, 361), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (868, 854), data: False |-- (868, 12), data: (868, 26) @ (26, 12) |-- (368, 356), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (868, 854), data: False |-- (868, 12), data: (868, 26) @ (26, 12) |-- (368, 356), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.372 Solver_block: 200 / 720 - Time: 1.225 Solver_block: 300 / 720 - Time: 1.232 Solver_block: 400 / 720 - Time: 1.228 Solver_block: 500 / 720 - Time: 1.229 Solver_block: 600 / 720 - Time: 1.233 Solver_block: 700 / 720 - Time: 1.228 Solver_block: 720 / 720 - Time: 0.387 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.346 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3996 Number of blocks in projector: 3996 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: 868 Use submatrix version of eigh solver. (1) Block: 500 / 868 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 868 / 868 (1) 356 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 868 Use submatrix version of eigh solver. (1) Block: 500 / 868 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 868 / 868 (1) 356 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 868 Use submatrix version of eigh solver. (1) Block: 500 / 868 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 868 / 868 (1) 361 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 464 Use standard eigh solver. Tree of FC basis block matrices: - (3996, 3934), data: False |-- (464, 457), data: True |-- (464, 457), data: True |-- (464, 457), data: True |-- (868, 855), data: False |-- (868, 7), data: (868, 20) @ (20, 7) |-- (368, 361), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (868, 854), data: False |-- (868, 12), data: (868, 26) @ (26, 12) |-- (368, 356), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (868, 854), data: False |-- (868, 12), data: (868, 26) @ (26, 12) |-- (368, 356), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), 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 19:27:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:27:54]------------------------- 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): [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.483728890054852 0.000000000000000 0.000000000000000 b 0.000000000000000 7.585403719999999 0.000000000000000 c -0.391511069137651 0.000000000000000 13.098947330542154 Atomic positions (fractional): 1 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 2 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 3 Hg 0.99436550983474 0.70448709112485 0.23744597883266 200.590 4 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 5 Hg 0.00563449016526 0.20448709112485 0.26255402116734 200.590 6 Hg 0.00563449016526 0.29551290887515 0.76255402116734 200.590 7 Hg 0.99436550983474 0.79551290887515 0.73744597883266 200.590 8 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 9 Se 0.80945462315370 0.03614706854493 0.83020107847357 78.960 10 Se 0.19054537684630 0.96385293145507 0.16979892152643 78.960 11 Se 0.80945462315370 0.46385293145507 0.33020107847357 78.960 12 Se 0.19054537684630 0.53614706854493 0.66979892152643 78.960 13 Cl 0.18980208683617 0.84527907597074 0.44113675836609 35.453 14 Cl 0.81019791316383 0.34527907597074 0.05886324163392 35.453 15 Cl 0.64410072115424 0.72669033744451 0.56988866137587 35.453 16 Cl 0.64410072115424 0.77330966255549 0.06988866137587 35.453 17 Cl 0.34313930159702 0.44833579049549 0.16407855294949 35.453 18 Cl 0.34313930159702 0.05166420950451 0.66407855294949 35.453 19 Cl 0.65686069840298 0.55166420950451 0.83592144705051 35.453 20 Cl 0.35589927884576 0.27330966255549 0.43011133862413 35.453 21 Cl 0.18980208683617 0.65472092402926 0.94113675836609 35.453 22 Cl 0.65686069840298 0.94833579049549 0.33592144705052 35.453 23 Cl 0.81019791316383 0.15472092402926 0.55886324163391 35.453 24 Cl 0.35589927884576 0.22669033744451 0.93011133862413 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.451186670164557 0.000000000000000 0.000000000000000 b 0.000000000000000 15.170807439999997 0.000000000000000 c -0.391511069137651 0.000000000000000 13.098947330542154 Atomic positions (fractional): 1 Hf 0.16666666666667 0.00000000000000 0.50000000000000 178.490 > 1 2 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 1 3 Hf 0.83333333333333 0.00000000000000 0.50000000000000 178.490 > 1 4 Hf 0.16666666666667 0.50000000000000 0.50000000000000 178.490 > 1 5 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 1 6 Hf 0.83333333333333 0.50000000000000 0.50000000000000 178.490 > 1 7 Hf 0.16666666666667 0.25000000000000 0.00000000000000 178.490 > 7 8 Hf 0.50000000000000 0.25000000000000 0.00000000000000 178.490 > 7 9 Hf 0.83333333333333 0.25000000000000 0.00000000000000 178.490 > 7 10 Hf 0.16666666666667 0.75000000000000 0.00000000000000 178.490 > 7 11 Hf 0.50000000000000 0.75000000000000 0.00000000000000 178.490 > 7 12 Hf 0.83333333333333 0.75000000000000 0.00000000000000 178.490 > 7 13 Hg 0.33145516994491 0.35224354556243 0.23744597883266 200.590 > 13 14 Hg 0.66478850327825 0.35224354556243 0.23744597883266 200.590 > 13 15 Hg 0.99812183661158 0.35224354556243 0.23744597883266 200.590 > 13 16 Hg 0.33145516994491 0.85224354556243 0.23744597883266 200.590 > 13 17 Hg 0.66478850327825 0.85224354556243 0.23744597883266 200.590 > 13 18 Hg 0.99812183661158 0.85224354556243 0.23744597883266 200.590 > 13 19 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 19 20 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 19 21 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 19 22 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 19 23 Hg 0.33333333333333 0.50000000000000 0.00000000000000 200.590 > 19 24 Hg 0.66666666666667 0.50000000000000 0.00000000000000 200.590 > 19 25 Hg 0.00187816338842 0.10224354556243 0.26255402116734 200.590 > 25 26 Hg 0.33521149672175 0.10224354556243 0.26255402116734 200.590 > 25 27 Hg 0.66854483005509 0.10224354556243 0.26255402116734 200.590 > 25 28 Hg 0.00187816338842 0.60224354556243 0.26255402116734 200.590 > 25 29 Hg 0.33521149672175 0.60224354556243 0.26255402116734 200.590 > 25 30 Hg 0.66854483005509 0.60224354556243 0.26255402116734 200.590 > 25 31 Hg 0.00187816338842 0.14775645443757 0.76255402116734 200.590 > 31 32 Hg 0.33521149672175 0.14775645443757 0.76255402116734 200.590 > 31 33 Hg 0.66854483005509 0.14775645443757 0.76255402116734 200.590 > 31 34 Hg 0.00187816338842 0.64775645443757 0.76255402116734 200.590 > 31 35 Hg 0.33521149672175 0.64775645443757 0.76255402116734 200.590 > 31 36 Hg 0.66854483005509 0.64775645443757 0.76255402116734 200.590 > 31 37 Hg 0.33145516994491 0.39775645443757 0.73744597883266 200.590 > 37 38 Hg 0.66478850327825 0.39775645443757 0.73744597883266 200.590 > 37 39 Hg 0.99812183661158 0.39775645443757 0.73744597883266 200.590 > 37 40 Hg 0.33145516994491 0.89775645443757 0.73744597883266 200.590 > 37 41 Hg 0.66478850327825 0.89775645443757 0.73744597883266 200.590 > 37 42 Hg 0.99812183661158 0.89775645443757 0.73744597883266 200.590 > 37 43 Hg 0.00000000000000 0.25000000000000 0.50000000000000 200.590 > 43 44 Hg 0.33333333333333 0.25000000000000 0.50000000000000 200.590 > 43 45 Hg 0.66666666666667 0.25000000000000 0.50000000000000 200.590 > 43 46 Hg 0.00000000000000 0.75000000000000 0.50000000000000 200.590 > 43 47 Hg 0.33333333333333 0.75000000000000 0.50000000000000 200.590 > 43 48 Hg 0.66666666666667 0.75000000000000 0.50000000000000 200.590 > 43 49 Se 0.26981820771790 0.01807353427247 0.83020107847357 78.960 > 49 50 Se 0.60315154105123 0.01807353427247 0.83020107847357 78.960 > 49 51 Se 0.93648487438457 0.01807353427247 0.83020107847357 78.960 > 49 52 Se 0.26981820771790 0.51807353427247 0.83020107847357 78.960 > 49 53 Se 0.60315154105123 0.51807353427247 0.83020107847357 78.960 > 49 54 Se 0.93648487438457 0.51807353427247 0.83020107847357 78.960 > 49 55 Se 0.06351512561543 0.48192646572753 0.16979892152643 78.960 > 55 56 Se 0.39684845894877 0.48192646572753 0.16979892152643 78.960 > 55 57 Se 0.73018179228210 0.48192646572753 0.16979892152643 78.960 > 55 58 Se 0.06351512561543 0.98192646572753 0.16979892152643 78.960 > 55 59 Se 0.39684845894877 0.98192646572753 0.16979892152643 78.960 > 55 60 Se 0.73018179228210 0.98192646572753 0.16979892152643 78.960 > 55 61 Se 0.26981820771790 0.23192646572753 0.33020107847357 78.960 > 61 62 Se 0.60315154105123 0.23192646572753 0.33020107847357 78.960 > 61 63 Se 0.93648487438457 0.23192646572753 0.33020107847357 78.960 > 61 64 Se 0.26981820771790 0.73192646572753 0.33020107847357 78.960 > 61 65 Se 0.60315154105123 0.73192646572753 0.33020107847357 78.960 > 61 66 Se 0.93648487438457 0.73192646572753 0.33020107847357 78.960 > 61 67 Se 0.06351512561543 0.26807353427247 0.66979892152643 78.960 > 67 68 Se 0.39684845894877 0.26807353427247 0.66979892152643 78.960 > 67 69 Se 0.73018179228210 0.26807353427247 0.66979892152643 78.960 > 67 70 Se 0.06351512561543 0.76807353427247 0.66979892152643 78.960 > 67 71 Se 0.39684845894877 0.76807353427247 0.66979892152643 78.960 > 67 72 Se 0.73018179228210 0.76807353427247 0.66979892152643 78.960 > 67 73 Cl 0.06326736227872 0.42263953798537 0.44113675836609 35.453 > 73 74 Cl 0.39660069561206 0.42263953798537 0.44113675836609 35.453 > 73 75 Cl 0.72993402894539 0.42263953798537 0.44113675836609 35.453 > 73 76 Cl 0.06326736227872 0.92263953798537 0.44113675836609 35.453 > 73 77 Cl 0.39660069561206 0.92263953798537 0.44113675836609 35.453 > 73 78 Cl 0.72993402894539 0.92263953798537 0.44113675836609 35.453 > 73 79 Cl 0.27006597105461 0.17263953798537 0.05886324163392 35.453 > 79 80 Cl 0.60339930438794 0.17263953798537 0.05886324163392 35.453 > 79 81 Cl 0.93673263772128 0.17263953798537 0.05886324163392 35.453 > 79 82 Cl 0.27006597105461 0.67263953798537 0.05886324163392 35.453 > 79 83 Cl 0.60339930438794 0.67263953798537 0.05886324163392 35.453 > 79 84 Cl 0.93673263772128 0.67263953798537 0.05886324163392 35.453 > 79 85 Cl 0.21470024038475 0.36334516872225 0.56988866137587 35.453 > 85 86 Cl 0.54803357371808 0.36334516872225 0.56988866137587 35.453 > 85 87 Cl 0.88136690705141 0.36334516872225 0.56988866137587 35.453 > 85 88 Cl 0.21470024038475 0.86334516872225 0.56988866137587 35.453 > 85 89 Cl 0.54803357371808 0.86334516872225 0.56988866137587 35.453 > 85 90 Cl 0.88136690705141 0.86334516872225 0.56988866137587 35.453 > 85 91 Cl 0.21470024038475 0.38665483127775 0.06988866137587 35.453 > 91 92 Cl 0.54803357371808 0.38665483127775 0.06988866137587 35.453 > 91 93 Cl 0.88136690705141 0.38665483127775 0.06988866137587 35.453 > 91 94 Cl 0.21470024038475 0.88665483127775 0.06988866137587 35.453 > 91 95 Cl 0.54803357371808 0.88665483127775 0.06988866137587 35.453 > 91 96 Cl 0.88136690705141 0.88665483127775 0.06988866137587 35.453 > 91 97 Cl 0.11437976719901 0.22416789524774 0.16407855294949 35.453 > 97 98 Cl 0.44771310053234 0.22416789524774 0.16407855294949 35.453 > 97 99 Cl 0.78104643386567 0.22416789524774 0.16407855294949 35.453 > 97 100 Cl 0.11437976719901 0.72416789524774 0.16407855294949 35.453 > 97 101 Cl 0.44771310053234 0.72416789524774 0.16407855294949 35.453 > 97 102 Cl 0.78104643386567 0.72416789524774 0.16407855294949 35.453 > 97 103 Cl 0.11437976719901 0.02583210475226 0.66407855294949 35.453 > 103 104 Cl 0.44771310053234 0.02583210475226 0.66407855294949 35.453 > 103 105 Cl 0.78104643386567 0.02583210475226 0.66407855294949 35.453 > 103 106 Cl 0.11437976719901 0.52583210475226 0.66407855294949 35.453 > 103 107 Cl 0.44771310053234 0.52583210475226 0.66407855294949 35.453 > 103 108 Cl 0.78104643386567 0.52583210475226 0.66407855294949 35.453 > 103 109 Cl 0.21895356613433 0.27583210475226 0.83592144705051 35.453 > 109 110 Cl 0.55228689946766 0.27583210475226 0.83592144705051 35.453 > 109 111 Cl 0.88562023280099 0.27583210475226 0.83592144705051 35.453 > 109 112 Cl 0.21895356613433 0.77583210475226 0.83592144705051 35.453 > 109 113 Cl 0.55228689946766 0.77583210475226 0.83592144705051 35.453 > 109 114 Cl 0.88562023280099 0.77583210475226 0.83592144705051 35.453 > 109 115 Cl 0.11863309294859 0.13665483127775 0.43011133862413 35.453 > 115 116 Cl 0.45196642628192 0.13665483127775 0.43011133862413 35.453 > 115 117 Cl 0.78529975961525 0.13665483127775 0.43011133862413 35.453 > 115 118 Cl 0.11863309294859 0.63665483127775 0.43011133862413 35.453 > 115 119 Cl 0.45196642628192 0.63665483127775 0.43011133862413 35.453 > 115 120 Cl 0.78529975961525 0.63665483127775 0.43011133862413 35.453 > 115 121 Cl 0.06326736227872 0.32736046201463 0.94113675836609 35.453 > 121 122 Cl 0.39660069561206 0.32736046201463 0.94113675836609 35.453 > 121 123 Cl 0.72993402894539 0.32736046201463 0.94113675836609 35.453 > 121 124 Cl 0.06326736227872 0.82736046201463 0.94113675836609 35.453 > 121 125 Cl 0.39660069561206 0.82736046201463 0.94113675836609 35.453 > 121 126 Cl 0.72993402894539 0.82736046201463 0.94113675836609 35.453 > 121 127 Cl 0.21895356613433 0.47416789524774 0.33592144705052 35.453 > 127 128 Cl 0.55228689946766 0.47416789524774 0.33592144705052 35.453 > 127 129 Cl 0.88562023280099 0.47416789524774 0.33592144705052 35.453 > 127 130 Cl 0.21895356613433 0.97416789524774 0.33592144705052 35.453 > 127 131 Cl 0.55228689946766 0.97416789524774 0.33592144705052 35.453 > 127 132 Cl 0.88562023280099 0.97416789524774 0.33592144705052 35.453 > 127 133 Cl 0.27006597105461 0.07736046201463 0.55886324163391 35.453 > 133 134 Cl 0.60339930438794 0.07736046201463 0.55886324163391 35.453 > 133 135 Cl 0.93673263772128 0.07736046201463 0.55886324163391 35.453 > 133 136 Cl 0.27006597105461 0.57736046201463 0.55886324163391 35.453 > 133 137 Cl 0.60339930438794 0.57736046201463 0.55886324163391 35.453 > 133 138 Cl 0.93673263772128 0.57736046201463 0.55886324163391 35.453 > 133 139 Cl 0.11863309294859 0.11334516872225 0.93011133862413 35.453 > 139 140 Cl 0.45196642628192 0.11334516872225 0.93011133862413 35.453 > 139 141 Cl 0.78529975961525 0.11334516872225 0.93011133862413 35.453 > 139 142 Cl 0.11863309294859 0.61334516872225 0.93011133862413 35.453 > 139 143 Cl 0.45196642628192 0.61334516872225 0.93011133862413 35.453 > 139 144 Cl 0.78529975961525 0.61334516872225 0.93011133862413 35.453 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3904394 0.0000000 -0.0639337 0.0000000 5.4685459 0.0000000 -0.0639333 0.0000000 5.3780599 -------------------------- Born effective charges -------------------------- 1 Hf 5.7937337 -0.4454593 -0.1784402 0.4410108 5.2096157 -0.0666017 0.2637841 -0.1240073 5.3025806 2 Hf 5.7937337 0.4454593 -0.1784402 -0.4410108 5.2096157 0.0666017 0.2637841 0.1240073 5.3025806 3 Hg 1.5221416 -0.2089223 0.1432255 0.5505060 2.2769148 -0.3247800 -0.4034550 -0.3037507 1.7543286 4 Hg 1.5752339 -0.0820569 -0.3284728 0.1456725 1.9898862 -0.1259667 0.5358288 -0.1187312 2.4757707 5 Hg 1.5221416 0.2089223 0.1432255 -0.5505060 2.2769148 0.3247800 -0.4034550 0.3037507 1.7543286 6 Hg 1.5221416 -0.2089223 0.1432255 0.5505060 2.2769148 -0.3247800 -0.4034550 -0.3037507 1.7543286 7 Hg 1.5221416 0.2089223 0.1432255 -0.5505060 2.2769148 0.3247800 -0.4034550 0.3037507 1.7543286 8 Hg 1.5752339 0.0820569 -0.3284728 -0.1456725 1.9898862 0.1259667 0.5358288 0.1187312 2.4757707 9 Se -0.1009710 -0.0751278 0.0315267 -0.1606045 -1.1831477 0.0010528 0.0552962 0.0804591 -1.0141808 10 Se -0.1009710 -0.0751278 0.0315267 -0.1606045 -1.1831477 0.0010528 0.0552962 0.0804591 -1.0141808 11 Se -0.1009710 0.0751278 0.0315267 0.1606045 -1.1831477 -0.0010528 0.0552962 -0.0804591 -1.0141808 12 Se -0.1009710 0.0751278 0.0315267 0.1606045 -1.1831477 -0.0010528 0.0552962 -0.0804591 -1.0141808 13 Cl -2.0017952 -1.0366267 -0.6034793 -1.1089868 -1.5310932 -0.1531784 -0.6284904 -0.1571931 -1.3325284 14 Cl -2.0017952 1.0366267 -0.6034793 1.1089868 -1.5310932 0.1531784 -0.6284904 0.1571931 -1.3325284 15 Cl -1.5378168 0.8526411 -0.3480696 0.7815427 -2.0870596 0.4609006 -0.3558572 0.4394490 -1.1620124 16 Cl -1.5378168 -0.8526411 -0.3480696 -0.7815427 -2.0870596 -0.4609006 -0.3558572 -0.4394490 -1.1620124 17 Cl -1.5660424 -0.1729885 1.0302531 -0.0861681 -1.0753653 0.2637605 0.9327001 0.2492959 -2.1347827 18 Cl -1.5660424 0.1729885 1.0302531 0.0861681 -1.0753653 -0.2637605 0.9327001 -0.2492959 -2.1347827 19 Cl -1.5660424 -0.1729885 1.0302531 -0.0861681 -1.0753653 0.2637605 0.9327001 0.2492959 -2.1347827 20 Cl -1.5378168 0.8526411 -0.3480696 0.7815427 -2.0870596 0.4609006 -0.3558572 0.4394490 -1.1620124 21 Cl -2.0017952 1.0366267 -0.6034793 1.1089868 -1.5310932 0.1531784 -0.6284904 0.1571931 -1.3325284 22 Cl -1.5660424 0.1729885 1.0302531 0.0861681 -1.0753653 -0.2637605 0.9327001 -0.2492959 -2.1347827 23 Cl -2.0017952 -1.0366267 -0.6034793 -1.1089868 -1.5310932 -0.1531784 -0.6284904 -0.1571931 -1.3325284 24 Cl -1.5378168 -0.8526411 -0.3480696 -0.7815427 -2.0870596 -0.4609006 -0.3558572 -0.4394490 -1.1620124 ---------------------------------------------------------------------------- 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] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 13, 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] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 19, 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] [-0.0003 0.0000 0.0100] [ 0.0003 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] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 85, 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] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 19:28:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:28:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.483728890054852 0.000000000000000 0.000000000000000 b 0.000000000000000 7.585403719999999 0.000000000000000 c -0.391511069137651 0.000000000000000 13.098947330542154 Atomic positions (fractional): 1 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 2 Hf 0.50000000000000 0.50000000000000 0.00000000000000 178.490 3 Hg 0.99436550983474 0.70448709112485 0.23744597883266 200.590 4 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 5 Hg 0.00563449016526 0.20448709112485 0.26255402116734 200.590 6 Hg 0.00563449016526 0.29551290887515 0.76255402116734 200.590 7 Hg 0.99436550983474 0.79551290887515 0.73744597883266 200.590 8 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 9 Se 0.80945462315370 0.03614706854493 0.83020107847357 78.960 10 Se 0.19054537684630 0.96385293145507 0.16979892152643 78.960 11 Se 0.80945462315370 0.46385293145507 0.33020107847357 78.960 12 Se 0.19054537684630 0.53614706854493 0.66979892152643 78.960 13 Cl 0.18980208683617 0.84527907597074 0.44113675836609 35.453 14 Cl 0.81019791316383 0.34527907597074 0.05886324163392 35.453 15 Cl 0.64410072115424 0.72669033744451 0.56988866137587 35.453 16 Cl 0.64410072115424 0.77330966255549 0.06988866137587 35.453 17 Cl 0.34313930159702 0.44833579049549 0.16407855294949 35.453 18 Cl 0.34313930159702 0.05166420950451 0.66407855294949 35.453 19 Cl 0.65686069840298 0.55166420950451 0.83592144705051 35.453 20 Cl 0.35589927884576 0.27330966255549 0.43011133862413 35.453 21 Cl 0.18980208683617 0.65472092402926 0.94113675836609 35.453 22 Cl 0.65686069840298 0.94833579049549 0.33592144705052 35.453 23 Cl 0.81019791316383 0.15472092402926 0.55886324163391 35.453 24 Cl 0.35589927884576 0.22669033744451 0.93011133862413 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.451186670164557 0.000000000000000 0.000000000000000 b 0.000000000000000 15.170807439999997 0.000000000000000 c -0.391511069137651 0.000000000000000 13.098947330542154 Atomic positions (fractional): 1 Hf 0.16666666666667 0.00000000000000 0.50000000000000 178.490 > 1 2 Hf 0.50000000000000 0.00000000000000 0.50000000000000 178.490 > 1 3 Hf 0.83333333333333 0.00000000000000 0.50000000000000 178.490 > 1 4 Hf 0.16666666666667 0.50000000000000 0.50000000000000 178.490 > 1 5 Hf 0.50000000000000 0.50000000000000 0.50000000000000 178.490 > 1 6 Hf 0.83333333333333 0.50000000000000 0.50000000000000 178.490 > 1 7 Hf 0.16666666666667 0.25000000000000 0.00000000000000 178.490 > 7 8 Hf 0.50000000000000 0.25000000000000 0.00000000000000 178.490 > 7 9 Hf 0.83333333333333 0.25000000000000 0.00000000000000 178.490 > 7 10 Hf 0.16666666666667 0.75000000000000 0.00000000000000 178.490 > 7 11 Hf 0.50000000000000 0.75000000000000 0.00000000000000 178.490 > 7 12 Hf 0.83333333333333 0.75000000000000 0.00000000000000 178.490 > 7 13 Hg 0.33145516994491 0.35224354556243 0.23744597883266 200.590 > 13 14 Hg 0.66478850327825 0.35224354556243 0.23744597883266 200.590 > 13 15 Hg 0.99812183661158 0.35224354556243 0.23744597883266 200.590 > 13 16 Hg 0.33145516994491 0.85224354556243 0.23744597883266 200.590 > 13 17 Hg 0.66478850327825 0.85224354556243 0.23744597883266 200.590 > 13 18 Hg 0.99812183661158 0.85224354556243 0.23744597883266 200.590 > 13 19 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 19 20 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 19 21 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 19 22 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 19 23 Hg 0.33333333333333 0.50000000000000 0.00000000000000 200.590 > 19 24 Hg 0.66666666666667 0.50000000000000 0.00000000000000 200.590 > 19 25 Hg 0.00187816338842 0.10224354556243 0.26255402116734 200.590 > 25 26 Hg 0.33521149672175 0.10224354556243 0.26255402116734 200.590 > 25 27 Hg 0.66854483005509 0.10224354556243 0.26255402116734 200.590 > 25 28 Hg 0.00187816338842 0.60224354556243 0.26255402116734 200.590 > 25 29 Hg 0.33521149672175 0.60224354556243 0.26255402116734 200.590 > 25 30 Hg 0.66854483005509 0.60224354556243 0.26255402116734 200.590 > 25 31 Hg 0.00187816338842 0.14775645443757 0.76255402116734 200.590 > 31 32 Hg 0.33521149672175 0.14775645443757 0.76255402116734 200.590 > 31 33 Hg 0.66854483005509 0.14775645443757 0.76255402116734 200.590 > 31 34 Hg 0.00187816338842 0.64775645443757 0.76255402116734 200.590 > 31 35 Hg 0.33521149672175 0.64775645443757 0.76255402116734 200.590 > 31 36 Hg 0.66854483005509 0.64775645443757 0.76255402116734 200.590 > 31 37 Hg 0.33145516994491 0.39775645443757 0.73744597883266 200.590 > 37 38 Hg 0.66478850327825 0.39775645443757 0.73744597883266 200.590 > 37 39 Hg 0.99812183661158 0.39775645443757 0.73744597883266 200.590 > 37 40 Hg 0.33145516994491 0.89775645443757 0.73744597883266 200.590 > 37 41 Hg 0.66478850327825 0.89775645443757 0.73744597883266 200.590 > 37 42 Hg 0.99812183661158 0.89775645443757 0.73744597883266 200.590 > 37 43 Hg 0.00000000000000 0.25000000000000 0.50000000000000 200.590 > 43 44 Hg 0.33333333333333 0.25000000000000 0.50000000000000 200.590 > 43 45 Hg 0.66666666666667 0.25000000000000 0.50000000000000 200.590 > 43 46 Hg 0.00000000000000 0.75000000000000 0.50000000000000 200.590 > 43 47 Hg 0.33333333333333 0.75000000000000 0.50000000000000 200.590 > 43 48 Hg 0.66666666666667 0.75000000000000 0.50000000000000 200.590 > 43 49 Se 0.26981820771790 0.01807353427247 0.83020107847357 78.960 > 49 50 Se 0.60315154105123 0.01807353427247 0.83020107847357 78.960 > 49 51 Se 0.93648487438457 0.01807353427247 0.83020107847357 78.960 > 49 52 Se 0.26981820771790 0.51807353427247 0.83020107847357 78.960 > 49 53 Se 0.60315154105123 0.51807353427247 0.83020107847357 78.960 > 49 54 Se 0.93648487438457 0.51807353427247 0.83020107847357 78.960 > 49 55 Se 0.06351512561543 0.48192646572753 0.16979892152643 78.960 > 55 56 Se 0.39684845894877 0.48192646572753 0.16979892152643 78.960 > 55 57 Se 0.73018179228210 0.48192646572753 0.16979892152643 78.960 > 55 58 Se 0.06351512561543 0.98192646572753 0.16979892152643 78.960 > 55 59 Se 0.39684845894877 0.98192646572753 0.16979892152643 78.960 > 55 60 Se 0.73018179228210 0.98192646572753 0.16979892152643 78.960 > 55 61 Se 0.26981820771790 0.23192646572753 0.33020107847357 78.960 > 61 62 Se 0.60315154105123 0.23192646572753 0.33020107847357 78.960 > 61 63 Se 0.93648487438457 0.23192646572753 0.33020107847357 78.960 > 61 64 Se 0.26981820771790 0.73192646572753 0.33020107847357 78.960 > 61 65 Se 0.60315154105123 0.73192646572753 0.33020107847357 78.960 > 61 66 Se 0.93648487438457 0.73192646572753 0.33020107847357 78.960 > 61 67 Se 0.06351512561543 0.26807353427247 0.66979892152643 78.960 > 67 68 Se 0.39684845894877 0.26807353427247 0.66979892152643 78.960 > 67 69 Se 0.73018179228210 0.26807353427247 0.66979892152643 78.960 > 67 70 Se 0.06351512561543 0.76807353427247 0.66979892152643 78.960 > 67 71 Se 0.39684845894877 0.76807353427247 0.66979892152643 78.960 > 67 72 Se 0.73018179228210 0.76807353427247 0.66979892152643 78.960 > 67 73 Cl 0.06326736227872 0.42263953798537 0.44113675836609 35.453 > 73 74 Cl 0.39660069561206 0.42263953798537 0.44113675836609 35.453 > 73 75 Cl 0.72993402894539 0.42263953798537 0.44113675836609 35.453 > 73 76 Cl 0.06326736227872 0.92263953798537 0.44113675836609 35.453 > 73 77 Cl 0.39660069561206 0.92263953798537 0.44113675836609 35.453 > 73 78 Cl 0.72993402894539 0.92263953798537 0.44113675836609 35.453 > 73 79 Cl 0.27006597105461 0.17263953798537 0.05886324163392 35.453 > 79 80 Cl 0.60339930438794 0.17263953798537 0.05886324163392 35.453 > 79 81 Cl 0.93673263772128 0.17263953798537 0.05886324163392 35.453 > 79 82 Cl 0.27006597105461 0.67263953798537 0.05886324163392 35.453 > 79 83 Cl 0.60339930438794 0.67263953798537 0.05886324163392 35.453 > 79 84 Cl 0.93673263772128 0.67263953798537 0.05886324163392 35.453 > 79 85 Cl 0.21470024038475 0.36334516872225 0.56988866137587 35.453 > 85 86 Cl 0.54803357371808 0.36334516872225 0.56988866137587 35.453 > 85 87 Cl 0.88136690705141 0.36334516872225 0.56988866137587 35.453 > 85 88 Cl 0.21470024038475 0.86334516872225 0.56988866137587 35.453 > 85 89 Cl 0.54803357371808 0.86334516872225 0.56988866137587 35.453 > 85 90 Cl 0.88136690705141 0.86334516872225 0.56988866137587 35.453 > 85 91 Cl 0.21470024038475 0.38665483127775 0.06988866137587 35.453 > 91 92 Cl 0.54803357371808 0.38665483127775 0.06988866137587 35.453 > 91 93 Cl 0.88136690705141 0.38665483127775 0.06988866137587 35.453 > 91 94 Cl 0.21470024038475 0.88665483127775 0.06988866137587 35.453 > 91 95 Cl 0.54803357371808 0.88665483127775 0.06988866137587 35.453 > 91 96 Cl 0.88136690705141 0.88665483127775 0.06988866137587 35.453 > 91 97 Cl 0.11437976719901 0.22416789524774 0.16407855294949 35.453 > 97 98 Cl 0.44771310053234 0.22416789524774 0.16407855294949 35.453 > 97 99 Cl 0.78104643386567 0.22416789524774 0.16407855294949 35.453 > 97 100 Cl 0.11437976719901 0.72416789524774 0.16407855294949 35.453 > 97 101 Cl 0.44771310053234 0.72416789524774 0.16407855294949 35.453 > 97 102 Cl 0.78104643386567 0.72416789524774 0.16407855294949 35.453 > 97 103 Cl 0.11437976719901 0.02583210475226 0.66407855294949 35.453 > 103 104 Cl 0.44771310053234 0.02583210475226 0.66407855294949 35.453 > 103 105 Cl 0.78104643386567 0.02583210475226 0.66407855294949 35.453 > 103 106 Cl 0.11437976719901 0.52583210475226 0.66407855294949 35.453 > 103 107 Cl 0.44771310053234 0.52583210475226 0.66407855294949 35.453 > 103 108 Cl 0.78104643386567 0.52583210475226 0.66407855294949 35.453 > 103 109 Cl 0.21895356613433 0.27583210475226 0.83592144705051 35.453 > 109 110 Cl 0.55228689946766 0.27583210475226 0.83592144705051 35.453 > 109 111 Cl 0.88562023280099 0.27583210475226 0.83592144705051 35.453 > 109 112 Cl 0.21895356613433 0.77583210475226 0.83592144705051 35.453 > 109 113 Cl 0.55228689946766 0.77583210475226 0.83592144705051 35.453 > 109 114 Cl 0.88562023280099 0.77583210475226 0.83592144705051 35.453 > 109 115 Cl 0.11863309294859 0.13665483127775 0.43011133862413 35.453 > 115 116 Cl 0.45196642628192 0.13665483127775 0.43011133862413 35.453 > 115 117 Cl 0.78529975961525 0.13665483127775 0.43011133862413 35.453 > 115 118 Cl 0.11863309294859 0.63665483127775 0.43011133862413 35.453 > 115 119 Cl 0.45196642628192 0.63665483127775 0.43011133862413 35.453 > 115 120 Cl 0.78529975961525 0.63665483127775 0.43011133862413 35.453 > 115 121 Cl 0.06326736227872 0.32736046201463 0.94113675836609 35.453 > 121 122 Cl 0.39660069561206 0.32736046201463 0.94113675836609 35.453 > 121 123 Cl 0.72993402894539 0.32736046201463 0.94113675836609 35.453 > 121 124 Cl 0.06326736227872 0.82736046201463 0.94113675836609 35.453 > 121 125 Cl 0.39660069561206 0.82736046201463 0.94113675836609 35.453 > 121 126 Cl 0.72993402894539 0.82736046201463 0.94113675836609 35.453 > 121 127 Cl 0.21895356613433 0.47416789524774 0.33592144705052 35.453 > 127 128 Cl 0.55228689946766 0.47416789524774 0.33592144705052 35.453 > 127 129 Cl 0.88562023280099 0.47416789524774 0.33592144705052 35.453 > 127 130 Cl 0.21895356613433 0.97416789524774 0.33592144705052 35.453 > 127 131 Cl 0.55228689946766 0.97416789524774 0.33592144705052 35.453 > 127 132 Cl 0.88562023280099 0.97416789524774 0.33592144705052 35.453 > 127 133 Cl 0.27006597105461 0.07736046201463 0.55886324163391 35.453 > 133 134 Cl 0.60339930438794 0.07736046201463 0.55886324163391 35.453 > 133 135 Cl 0.93673263772128 0.07736046201463 0.55886324163391 35.453 > 133 136 Cl 0.27006597105461 0.57736046201463 0.55886324163391 35.453 > 133 137 Cl 0.60339930438794 0.57736046201463 0.55886324163391 35.453 > 133 138 Cl 0.93673263772128 0.57736046201463 0.55886324163391 35.453 > 133 139 Cl 0.11863309294859 0.11334516872225 0.93011133862413 35.453 > 139 140 Cl 0.45196642628192 0.11334516872225 0.93011133862413 35.453 > 139 141 Cl 0.78529975961525 0.11334516872225 0.93011133862413 35.453 > 139 142 Cl 0.11863309294859 0.61334516872225 0.93011133862413 35.453 > 139 143 Cl 0.45196642628192 0.61334516872225 0.93011133862413 35.453 > 139 144 Cl 0.78529975961525 0.61334516872225 0.93011133862413 35.453 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3904394 0.0000000 -0.0639337 0.0000000 5.4685459 0.0000000 -0.0639333 0.0000000 5.3780599 -------------------------- Born effective charges -------------------------- 1 Hf 5.7937337 -0.4454593 -0.1784402 0.4410108 5.2096157 -0.0666017 0.2637841 -0.1240073 5.3025806 2 Hf 5.7937337 0.4454593 -0.1784402 -0.4410108 5.2096157 0.0666017 0.2637841 0.1240073 5.3025806 3 Hg 1.5221416 -0.2089223 0.1432255 0.5505060 2.2769148 -0.3247800 -0.4034550 -0.3037507 1.7543286 4 Hg 1.5752339 -0.0820569 -0.3284728 0.1456725 1.9898862 -0.1259667 0.5358288 -0.1187312 2.4757707 5 Hg 1.5221416 0.2089223 0.1432255 -0.5505060 2.2769148 0.3247800 -0.4034550 0.3037507 1.7543286 6 Hg 1.5221416 -0.2089223 0.1432255 0.5505060 2.2769148 -0.3247800 -0.4034550 -0.3037507 1.7543286 7 Hg 1.5221416 0.2089223 0.1432255 -0.5505060 2.2769148 0.3247800 -0.4034550 0.3037507 1.7543286 8 Hg 1.5752339 0.0820569 -0.3284728 -0.1456725 1.9898862 0.1259667 0.5358288 0.1187312 2.4757707 9 Se -0.1009710 -0.0751278 0.0315267 -0.1606045 -1.1831477 0.0010528 0.0552962 0.0804591 -1.0141808 10 Se -0.1009710 -0.0751278 0.0315267 -0.1606045 -1.1831477 0.0010528 0.0552962 0.0804591 -1.0141808 11 Se -0.1009710 0.0751278 0.0315267 0.1606045 -1.1831477 -0.0010528 0.0552962 -0.0804591 -1.0141808 12 Se -0.1009710 0.0751278 0.0315267 0.1606045 -1.1831477 -0.0010528 0.0552962 -0.0804591 -1.0141808 13 Cl -2.0017952 -1.0366267 -0.6034793 -1.1089868 -1.5310932 -0.1531784 -0.6284904 -0.1571931 -1.3325284 14 Cl -2.0017952 1.0366267 -0.6034793 1.1089868 -1.5310932 0.1531784 -0.6284904 0.1571931 -1.3325284 15 Cl -1.5378168 0.8526411 -0.3480696 0.7815427 -2.0870596 0.4609006 -0.3558572 0.4394490 -1.1620124 16 Cl -1.5378168 -0.8526411 -0.3480696 -0.7815427 -2.0870596 -0.4609006 -0.3558572 -0.4394490 -1.1620124 17 Cl -1.5660424 -0.1729885 1.0302531 -0.0861681 -1.0753653 0.2637605 0.9327001 0.2492959 -2.1347827 18 Cl -1.5660424 0.1729885 1.0302531 0.0861681 -1.0753653 -0.2637605 0.9327001 -0.2492959 -2.1347827 19 Cl -1.5660424 -0.1729885 1.0302531 -0.0861681 -1.0753653 0.2637605 0.9327001 0.2492959 -2.1347827 20 Cl -1.5378168 0.8526411 -0.3480696 0.7815427 -2.0870596 0.4609006 -0.3558572 0.4394490 -1.1620124 21 Cl -2.0017952 1.0366267 -0.6034793 1.1089868 -1.5310932 0.1531784 -0.6284904 0.1571931 -1.3325284 22 Cl -1.5660424 0.1729885 1.0302531 0.0861681 -1.0753653 -0.2637605 0.9327001 -0.2492959 -2.1347827 23 Cl -2.0017952 -1.0366267 -0.6034793 -1.1089868 -1.5310932 -0.1531784 -0.6284904 -0.1571931 -1.3325284 24 Cl -1.5378168 -0.8526411 -0.3480696 -0.7815427 -2.0870596 -0.4609006 -0.3558572 -0.4394490 -1.1620124 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (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 ... [ 8 7 4 ] 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: 0.48, Number of G-points: 291, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.644 ( 0.000 0.000 0.000) 0.000 0.665 ( 0.000 0.000 0.000) 0.000 0.725 ( 0.000 0.000 0.000) 0.000 0.726 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.869 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.531 ( 0.000 0.000 0.000) 0.000 6.527 ( 0.000 0.000 0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 6.745 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.796 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 7.505 ( 0.000 0.000 0.000) 0.000 7.517 ( 0.000 0.000 0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 7.694 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.772 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 0.000) 0.000 7.847 ( 0.000 0.000 0.000) 0.000 8.513 ( 0.000 0.000 0.000) 0.000 9.801 ( 0.000 0.000 0.000) 0.000 9.822 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 11.465 0.000 14.113) 18.183 0.273 ( 13.272 0.000 -2.696) 13.543 0.373 ( 17.563 0.000 -4.722) 18.187 0.641 ( -0.316 0.000 2.780) 2.798 0.656 ( -1.222 0.000 3.575) 3.778 0.695 ( -1.554 0.000 0.403) 1.605 0.741 ( 0.316 0.000 -1.168) 1.210 0.801 ( 0.180 0.000 0.018) 0.181 0.855 ( -1.036 0.000 -0.518) 1.159 0.895 ( -0.098 0.000 0.092) 0.134 1.057 ( 2.483 0.000 -0.291) 2.500 1.140 ( 1.043 0.000 1.540) 1.859 1.339 ( 5.722 0.000 -0.464) 5.741 1.399 ( -1.655 0.000 -2.949) 3.382 1.404 ( -0.413 0.000 4.448) 4.467 1.511 ( 1.733 0.000 -6.960) 7.172 1.538 ( -0.634 0.000 -0.885) 1.089 1.551 ( -0.251 0.000 0.843) 0.880 1.704 ( 1.021 0.000 1.175) 1.556 1.720 ( -3.326 0.000 3.772) 5.029 1.800 ( 1.134 0.000 -3.126) 3.325 1.812 ( -0.166 0.000 -5.731) 5.734 1.939 ( 0.014 0.000 3.557) 3.557 1.964 ( 1.806 0.000 0.503) 1.875 2.032 ( -0.815 0.000 -1.823) 1.997 2.033 ( 3.151 0.000 2.285) 3.892 2.334 ( -1.814 0.000 0.648) 1.926 2.341 ( -2.374 0.000 0.614) 2.452 2.388 ( -2.335 0.000 0.625) 2.418 2.596 ( 0.658 0.000 -0.033) 0.659 2.609 ( 2.611 0.000 -2.113) 3.359 2.691 ( 0.211 0.000 0.682) 0.714 2.703 ( -0.100 0.000 3.129) 3.131 2.871 ( -1.198 0.000 -2.183) 2.490 3.448 ( -0.788 0.000 -1.716) 1.888 3.462 ( -0.922 0.000 0.312) 0.974 3.629 ( 2.056 0.000 0.019) 2.056 3.686 ( -0.242 0.000 -0.764) 0.802 3.951 ( 0.070 0.000 -0.666) 0.669 4.174 ( -0.968 0.000 13.965) 13.999 4.282 ( -0.560 0.000 -0.373) 0.673 4.304 ( -1.481 0.000 -0.011) 1.481 4.371 ( -0.540 0.000 -13.910) 13.921 4.454 ( -1.153 0.000 1.164) 1.638 4.490 ( 0.290 0.000 0.549) 0.621 4.528 ( -0.802 0.000 -0.517) 0.954 4.650 ( -0.559 0.000 0.245) 0.610 4.671 ( 1.832 0.000 0.357) 1.866 4.719 ( 0.248 0.000 0.181) 0.307 5.029 ( 0.063 0.000 -0.354) 0.360 5.250 ( 0.197 0.000 -0.380) 0.428 5.385 ( -0.412 0.000 -0.629) 0.752 5.490 ( -0.456 0.000 -0.002) 0.456 5.536 ( 0.257 0.000 0.058) 0.264 6.582 ( 0.068 0.000 0.230) 0.240 6.582 ( 0.188 0.000 0.878) 0.898 6.731 ( -1.292 0.000 0.228) 1.312 6.782 ( -0.017 0.000 0.052) 0.055 6.797 ( 0.064 0.000 0.015) 0.066 6.849 ( 0.091 0.000 -0.038) 0.099 7.486 ( -1.630 0.000 2.598) 3.067 7.517 ( 0.315 0.000 -2.874) 2.891 7.636 ( 2.388 0.000 -3.044) 3.869 7.660 ( 0.417 0.000 1.706) 1.756 7.697 ( 0.307 0.000 -1.021) 1.066 7.738 ( 0.777 0.000 3.099) 3.195 7.821 ( -1.011 0.000 1.406) 1.732 7.822 ( 4.491 0.000 -2.161) 4.984 8.442 ( -6.878 0.000 -1.828) 7.117 9.066 ( -1.416 0.000 1.063) 1.770 9.794 ( -0.637 0.000 -0.384) 0.744 9.820 ( -0.207 0.000 0.500) 0.541 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 8.284 0.000 10.236) 13.168 0.479 ( 7.042 0.000 -0.218) 7.045 0.622 ( 4.712 0.000 -1.693) 5.007 0.628 ( -1.272 0.000 2.572) 2.869 0.644 ( 3.392 0.000 2.105) 3.992 0.690 ( 1.496 0.000 0.569) 1.600 0.735 ( -0.693 0.000 -0.140) 0.707 0.817 ( 1.814 0.000 0.211) 1.826 0.844 ( 0.246 0.000 -2.099) 2.113 0.877 ( -1.699 0.000 0.545) 1.784 1.142 ( 6.308 0.000 1.890) 6.585 1.192 ( 3.642 0.000 0.480) 3.673 1.380 ( -0.698 0.000 -3.849) 3.912 1.410 ( 1.240 0.000 1.865) 2.239 1.446 ( 3.798 0.000 0.621) 3.849 1.506 ( -1.305 0.000 0.571) 1.424 1.532 ( 1.495 0.000 -4.884) 5.108 1.543 ( -1.458 0.000 2.665) 3.038 1.648 ( -3.414 0.000 -1.725) 3.825 1.724 ( 0.991 0.000 0.883) 1.327 1.814 ( 0.519 0.000 -4.508) 4.538 1.828 ( 1.523 0.000 -3.596) 3.906 1.957 ( 1.518 0.000 0.954) 1.793 1.978 ( -0.727 0.000 1.102) 1.321 2.038 ( 1.894 0.000 -1.478) 2.403 2.093 ( 2.707 0.000 1.109) 2.925 2.284 ( -3.296 0.000 0.912) 3.420 2.290 ( -2.497 0.000 1.103) 2.730 2.337 ( -2.795 0.000 -0.140) 2.799 2.614 ( 1.049 0.000 0.783) 1.309 2.664 ( 2.555 0.000 -1.857) 3.159 2.693 ( 0.198 0.000 -0.006) 0.198 2.701 ( -0.329 0.000 2.317) 2.340 2.835 ( -2.354 0.000 -1.265) 2.672 3.429 ( -1.008 0.000 -0.898) 1.350 3.438 ( -1.301 0.000 -0.095) 1.305 3.672 ( 1.897 0.000 -0.030) 1.898 3.682 ( -0.080 0.000 0.253) 0.265 3.961 ( 1.176 0.000 -0.433) 1.253 4.162 ( -0.800 0.000 6.912) 6.958 4.263 ( -1.319 0.000 -0.720) 1.503 4.264 ( -2.589 0.000 -0.233) 2.599 4.348 ( -1.087 0.000 -5.894) 5.993 4.430 ( -1.242 0.000 1.276) 1.781 4.497 ( 0.396 0.000 0.581) 0.703 4.508 ( -1.106 0.000 -0.509) 1.218 4.634 ( -1.002 0.000 1.023) 1.432 4.710 ( 2.002 0.000 0.828) 2.166 4.728 ( 0.630 0.000 -0.181) 0.655 5.031 ( 0.079 0.000 -0.503) 0.509 5.254 ( 0.203 0.000 -0.594) 0.628 5.374 ( -0.569 0.000 -0.883) 1.051 5.479 ( -0.631 0.000 0.003) 0.631 5.542 ( 0.340 0.000 -0.098) 0.354 6.585 ( 0.170 0.000 0.360) 0.398 6.588 ( 0.295 0.000 0.342) 0.452 6.704 ( -1.339 0.000 0.098) 1.343 6.781 ( -0.018 0.000 0.061) 0.064 6.798 ( 0.087 0.000 0.360) 0.370 6.851 ( 0.151 0.000 -0.052) 0.160 7.458 ( -1.271 0.000 2.521) 2.823 7.528 ( 1.019 0.000 -3.123) 3.284 7.653 ( -0.785 0.000 0.268) 0.830 7.675 ( 1.314 0.000 0.634) 1.459 7.708 ( 1.056 0.000 -3.606) 3.757 7.770 ( 1.844 0.000 5.503) 5.804 7.799 ( -1.153 0.000 1.418) 1.827 7.927 ( 5.766 0.000 -2.405) 6.248 8.269 ( -10.143 0.000 -3.025) 10.584 9.033 ( -1.913 0.000 1.123) 2.218 9.779 ( -0.699 0.000 -0.537) 0.882 9.815 ( -0.363 0.000 0.641) 0.736 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 1.821 0.000 4.187) 4.566 0.566 ( 3.996 0.000 3.232) 5.140 0.609 ( -0.999 0.000 -1.244) 1.595 0.626 ( -0.534 0.000 4.125) 4.159 0.716 ( 1.634 0.000 -1.742) 2.389 0.722 ( -0.291 0.000 -0.022) 0.292 0.736 ( 1.554 0.000 0.352) 1.593 0.817 ( -2.569 0.000 -0.444) 2.607 0.888 ( 5.104 0.000 0.076) 5.105 0.890 ( 2.414 0.000 0.094) 2.416 1.251 ( 1.849 0.000 -0.659) 1.963 1.263 ( 4.827 0.000 4.741) 6.766 1.364 ( -0.546 0.000 -2.904) 2.955 1.420 ( -3.249 0.000 0.606) 3.305 1.427 ( -0.134 0.000 -5.999) 6.000 1.500 ( -2.037 0.000 4.583) 5.015 1.549 ( 1.903 0.000 -0.424) 1.949 1.598 ( 5.436 0.000 1.291) 5.587 1.606 ( -0.366 0.000 -3.505) 3.524 1.745 ( 1.301 0.000 -0.354) 1.348 1.822 ( 0.341 0.000 -2.137) 2.164 1.836 ( -0.770 0.000 -2.316) 2.440 1.960 ( -0.782 0.000 0.538) 0.949 1.989 ( 1.493 0.000 0.200) 1.507 2.080 ( 2.031 0.000 -0.074) 2.032 2.129 ( 0.693 0.000 0.331) 0.768 2.226 ( -2.477 0.000 0.480) 2.523 2.251 ( -1.326 0.000 0.998) 1.660 2.287 ( -2.074 0.000 -0.578) 2.153 2.635 ( 1.074 0.000 1.185) 1.599 2.673 ( -0.573 0.000 0.678) 0.887 2.693 ( -0.534 0.000 1.081) 1.205 2.723 ( 1.927 0.000 -2.003) 2.779 2.786 ( -2.361 0.000 -0.737) 2.473 3.412 ( -0.608 0.000 -0.475) 0.772 3.418 ( -0.678 0.000 -0.196) 0.706 3.684 ( 0.177 0.000 0.411) 0.448 3.694 ( 0.523 0.000 -0.261) 0.584 3.994 ( 1.985 0.000 0.158) 1.991 4.155 ( -0.155 0.000 3.442) 3.446 4.211 ( -2.566 0.000 -0.415) 2.599 4.234 ( -1.526 0.000 -0.780) 1.714 4.327 ( -0.768 0.000 -2.474) 2.591 4.410 ( -0.819 0.000 0.759) 1.117 4.489 ( -0.740 0.000 -0.264) 0.786 4.503 ( 0.155 0.000 0.255) 0.298 4.618 ( -0.590 0.000 1.127) 1.272 4.740 ( 0.481 0.000 -0.309) 0.572 4.743 ( 1.215 0.000 0.771) 1.439 5.032 ( 0.049 0.000 -0.365) 0.368 5.256 ( 0.080 0.000 -0.470) 0.477 5.364 ( -0.396 0.000 -0.625) 0.740 5.468 ( -0.438 0.000 0.009) 0.439 5.547 ( 0.225 0.000 -0.099) 0.246 6.589 ( 0.194 0.000 0.294) 0.352 6.593 ( 0.214 0.000 0.131) 0.251 6.683 ( -0.764 0.000 -0.056) 0.766 6.781 ( -0.010 0.000 0.037) 0.038 6.800 ( 0.066 0.000 0.289) 0.296 6.854 ( 0.123 0.000 -0.035) 0.128 7.441 ( -0.616 0.000 1.434) 1.561 7.550 ( 1.220 0.000 -2.416) 2.707 7.637 ( -0.857 0.000 0.578) 1.033 7.687 ( 0.161 0.000 1.019) 1.031 7.724 ( 0.440 0.000 -2.649) 2.685 7.786 ( -0.096 0.000 0.994) 0.998 7.816 ( 2.779 0.000 4.783) 5.532 8.018 ( 3.497 0.000 -1.603) 3.847 8.078 ( -8.826 0.000 -3.264) 9.410 9.001 ( -1.301 0.000 0.785) 1.520 9.769 ( -0.346 0.000 -0.368) 0.505 9.808 ( -0.302 0.000 0.409) 0.509 ======================= Grid point 4 (5/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -0.000 0.000 -0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 0.613 ( 1.256 0.000 -2.493) 2.791 0.613 ( -1.256 0.000 2.493) 2.791 0.719 ( 0.000 0.000 0.000) 0.000 0.731 ( 0.000 0.000 0.000) 0.000 0.749 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 -0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 -0.000) 0.000 1.262 ( 0.000 0.000 -0.000) 0.000 1.311 ( 0.000 0.000 -0.000) 0.000 1.363 ( 0.000 0.000 -0.000) 0.000 1.383 ( 0.000 0.000 -0.000) 0.000 1.414 ( -0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 -0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 -0.000) 0.000 1.774 ( -0.000 0.000 -0.000) 0.000 1.806 ( 0.000 0.000 -0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 -0.000) 0.000 2.103 ( 0.000 0.000 -0.000) 0.000 2.130 ( 0.000 0.000 -0.000) 0.000 2.200 ( 0.000 0.000 -0.000) 0.000 2.241 ( 0.000 0.000 -0.000) 0.000 2.266 ( 0.000 0.000 -0.000) 0.000 2.649 ( 0.000 0.000 -0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 -0.000) 0.000 2.759 ( 0.000 0.000 -0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 -0.000) 0.000 3.686 ( 0.000 0.000 -0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 -0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 -0.000) 0.000 4.482 ( 0.000 0.000 -0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.613 ( 0.000 0.000 -0.000) 0.000 4.745 ( 0.000 0.000 -0.000) 0.000 4.755 ( 0.000 0.000 -0.000) 0.000 5.032 ( 0.000 0.000 -0.000) 0.000 5.257 ( 0.000 0.000 -0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.550 ( 0.000 0.000 0.000) 0.000 6.591 ( 0.000 0.000 0.000) 0.000 6.595 ( 0.000 0.000 -0.000) 0.000 6.675 ( 0.000 0.000 -0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 -0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 7.436 ( 0.000 0.000 -0.000) 0.000 7.564 ( 0.000 0.000 -0.000) 0.000 7.626 ( 0.000 0.000 -0.000) 0.000 7.688 ( 0.000 0.000 0.000) 0.000 7.725 ( 0.000 0.000 -0.000) 0.000 7.788 ( 0.000 0.000 0.000) 0.000 7.867 ( 0.000 0.000 0.000) 0.000 7.966 ( -0.000 0.000 -0.000) 0.000 8.052 ( 0.000 0.000 -0.000) 0.000 8.988 ( 0.000 0.000 0.000) 0.000 9.766 ( 0.000 0.000 -0.000) 0.000 9.805 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 9 (6/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 0.000 10.999 0.000) 10.999 0.297 ( 0.000 14.850 0.000) 14.850 0.420 ( 0.000 20.018 0.000) 20.018 0.678 ( 0.000 -4.018 0.000) 4.018 0.679 ( 0.000 3.266 0.000) 3.266 0.732 ( 0.000 5.702 0.000) 5.702 0.758 ( 0.000 1.584 0.000) 1.584 0.830 ( 0.000 3.703 0.000) 3.703 0.854 ( 0.000 -0.884 0.000) 0.884 0.874 ( 0.000 0.193 0.000) 0.193 1.032 ( 0.000 -0.919 0.000) 0.919 1.166 ( 0.000 -1.459 0.000) 1.459 1.246 ( 0.000 -1.509 0.000) 1.509 1.269 ( 0.000 -0.057 0.000) 0.057 1.404 ( 0.000 -3.822 0.000) 3.822 1.409 ( 0.000 -1.131 0.000) 1.131 1.479 ( 0.000 -4.911 0.000) 4.911 1.537 ( 0.000 -1.221 0.000) 1.221 1.628 ( 0.000 -1.766 0.000) 1.766 1.691 ( 0.000 -3.699 0.000) 3.699 1.872 ( 0.000 3.062 0.000) 3.062 1.885 ( 0.000 7.901 0.000) 7.901 1.900 ( 0.000 -2.352 0.000) 2.352 1.991 ( 0.000 0.367 0.000) 0.367 2.055 ( 0.000 1.293 0.000) 1.293 2.130 ( 0.000 0.358 0.000) 0.358 2.309 ( 0.000 -5.968 0.000) 5.968 2.366 ( 0.000 1.361 0.000) 1.361 2.398 ( 0.000 -1.010 0.000) 1.010 2.490 ( 0.000 -1.793 0.000) 1.793 2.628 ( 0.000 2.142 0.000) 2.142 2.672 ( 0.000 1.012 0.000) 1.012 2.695 ( 0.000 0.382 0.000) 0.382 2.725 ( 0.000 -0.448 0.000) 0.448 3.455 ( 0.000 0.368 0.000) 0.368 3.465 ( 0.000 -0.445 0.000) 0.445 3.682 ( 0.000 1.536 0.000) 1.536 3.765 ( 0.000 -1.083 0.000) 1.083 3.915 ( 0.000 -0.606 0.000) 0.606 4.025 ( 0.000 -2.128 0.000) 2.128 4.222 ( 0.000 0.727 0.000) 0.727 4.299 ( 0.000 1.017 0.000) 1.017 4.323 ( 0.000 0.345 0.000) 0.345 4.490 ( 0.000 0.199 0.000) 0.199 4.519 ( 0.000 -2.112 0.000) 2.112 4.532 ( 0.000 -0.452 0.000) 0.452 4.640 ( 0.000 -1.501 0.000) 1.501 4.646 ( 0.000 -0.438 0.000) 0.438 4.758 ( 0.000 4.577 0.000) 4.577 5.091 ( 0.000 4.814 0.000) 4.814 5.230 ( 0.000 -1.805 0.000) 1.805 5.401 ( 0.000 1.326 0.000) 1.326 5.463 ( 0.000 -2.047 0.000) 2.047 5.571 ( 0.000 2.514 0.000) 2.514 6.541 ( 0.000 1.484 0.000) 1.484 6.604 ( 0.000 0.449 0.000) 0.449 6.723 ( 0.000 -1.728 0.000) 1.728 6.774 ( 0.000 -0.811 0.000) 0.811 6.789 ( 0.000 -0.836 0.000) 0.836 6.958 ( 0.000 -2.362 0.000) 2.362 7.504 ( 0.000 -0.225 0.000) 0.225 7.550 ( 0.000 -3.369 0.000) 3.369 7.608 ( 0.000 -0.522 0.000) 0.522 7.618 ( 0.000 -2.332 0.000) 2.332 7.701 ( 0.000 0.671 0.000) 0.671 7.774 ( 0.000 1.454 0.000) 1.454 7.835 ( 0.000 1.092 0.000) 1.092 7.931 ( 0.000 8.859 0.000) 8.859 8.440 ( 0.000 -6.647 0.000) 6.647 8.550 ( 0.000 -1.916 0.000) 1.916 9.799 ( 0.000 -0.109 0.000) 0.109 9.821 ( 0.000 -0.100 0.000) 0.100 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.12 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 4.806 6.827 5.841) 10.190 0.328 ( 8.299 7.448 10.817) 15.536 0.603 ( 8.890 13.347 -5.282) 16.884 0.645 ( -1.677 -0.697 3.743) 4.160 0.697 ( 0.444 0.990 -1.944) 2.227 0.742 ( 1.884 6.848 0.648) 7.132 0.760 ( 0.400 1.602 -1.035) 1.949 0.827 ( -0.105 4.025 0.353) 4.042 0.834 ( -0.894 -0.809 0.176) 1.219 0.897 ( 0.342 0.061 0.041) 0.350 1.048 ( 1.818 -1.245 0.252) 2.218 1.147 ( 0.429 0.233 1.296) 1.385 1.322 ( 4.487 -2.808 -0.084) 5.294 1.350 ( 3.318 -3.440 -0.482) 4.804 1.401 ( -0.235 -0.079 -2.815) 2.826 1.431 ( 2.843 -5.102 -0.619) 5.873 1.505 ( 1.955 -3.393 -1.187) 4.092 1.528 ( -1.026 -1.533 0.528) 1.918 1.642 ( -0.035 -1.784 -1.527) 2.348 1.701 ( 2.232 -5.756 0.493) 6.193 1.838 ( -3.279 3.930 2.095) 5.530 1.874 ( -0.706 6.123 -2.739) 6.745 1.910 ( 0.938 -1.780 0.716) 2.135 2.005 ( -0.316 0.825 -0.803) 1.194 2.030 ( 0.042 0.447 -0.288) 0.533 2.075 ( -1.615 2.823 0.075) 3.253 2.286 ( -2.323 -5.550 0.619) 6.048 2.343 ( -2.154 0.616 0.398) 2.275 2.379 ( -1.921 -0.768 0.156) 2.075 2.538 ( 1.977 -4.426 1.073) 4.964 2.634 ( 1.476 1.614 -1.586) 2.702 2.687 ( 0.131 -0.349 1.543) 1.587 2.707 ( 0.150 0.640 1.733) 1.854 2.770 ( 2.930 -4.354 -2.746) 5.923 3.440 ( -1.195 -0.430 -0.507) 1.368 3.469 ( -0.434 0.206 -0.303) 0.568 3.655 ( -0.305 1.295 -0.055) 1.331 3.727 ( -1.234 2.819 -0.943) 3.218 3.958 ( 0.647 0.322 -0.541) 0.903 4.106 ( 4.267 -7.614 8.147) 11.940 4.233 ( 1.200 -1.200 -5.116) 5.390 4.297 ( -0.216 0.168 -0.826) 0.871 4.307 ( -1.535 0.242 -0.333) 1.590 4.476 ( -2.611 -0.915 0.238) 2.776 4.493 ( 0.142 0.311 0.848) 0.915 4.525 ( -0.666 -0.395 -0.450) 0.895 4.639 ( -0.163 -1.167 0.443) 1.259 4.680 ( 1.993 -0.101 0.889) 2.185 4.764 ( 0.629 4.533 -0.808) 4.648 5.085 ( -0.468 4.921 -0.345) 4.956 5.233 ( 0.217 -1.805 -0.318) 1.845 5.398 ( -0.303 1.414 -0.551) 1.548 5.461 ( -0.178 -1.875 -0.151) 1.889 5.571 ( -0.047 2.251 -0.216) 2.261 6.559 ( 1.237 0.337 0.727) 1.474 6.602 ( -0.181 0.632 0.269) 0.711 6.715 ( -0.683 -1.207 0.111) 1.392 6.773 ( -0.056 -0.838 0.086) 0.844 6.789 ( 0.001 -0.871 0.143) 0.882 6.898 ( -3.348 1.031 0.077) 3.504 7.469 ( -1.648 -0.028 1.923) 2.532 7.555 ( -1.152 0.984 -1.324) 2.012 7.578 ( 1.822 -3.725 -1.073) 4.283 7.648 ( 0.587 -1.236 -0.695) 1.535 7.717 ( 2.233 0.074 3.601) 4.238 7.780 ( -1.342 3.900 -3.666) 5.518 7.837 ( 1.924 1.723 0.555) 2.641 7.917 ( -1.100 7.739 0.758) 7.854 8.380 ( -6.145 -6.273 -1.717) 8.947 8.765 ( 10.597 -17.207 1.135) 20.240 9.792 ( -0.624 -0.099 -0.361) 0.728 9.818 ( -0.245 -0.141 0.415) 0.502 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 11.920 -3.260 1.206) 12.416 0.491 ( 7.101 4.251 8.464) 11.838 0.606 ( -1.281 1.659 4.361) 4.838 0.671 ( -0.077 2.339 -0.345) 2.365 0.700 ( 0.166 4.042 -1.313) 4.253 0.767 ( 0.257 2.444 -0.741) 2.567 0.793 ( 0.367 8.247 1.193) 8.341 0.823 ( -0.112 -0.905 -1.375) 1.650 0.860 ( 2.956 4.300 -1.404) 5.404 0.887 ( -0.454 1.006 0.643) 1.277 1.118 ( 5.374 -2.319 1.754) 6.110 1.191 ( 3.471 -0.012 0.383) 3.492 1.371 ( -0.951 -1.340 -2.395) 2.904 1.372 ( 1.491 -4.275 0.403) 4.545 1.441 ( 4.383 -1.068 -1.037) 4.629 1.470 ( -0.564 -2.290 0.663) 2.450 1.511 ( -1.085 -1.501 0.814) 2.023 1.538 ( 3.334 -0.406 -1.587) 3.715 1.612 ( -1.938 -1.796 -3.052) 4.037 1.752 ( -1.031 -0.902 0.002) 1.370 1.779 ( 0.319 -2.014 -0.925) 2.239 1.864 ( -0.082 4.204 -1.879) 4.605 1.938 ( 1.918 -1.845 0.006) 2.662 1.987 ( -0.686 0.678 0.404) 1.046 2.049 ( 0.770 0.931 -1.488) 1.916 2.081 ( 1.757 -1.157 0.722) 2.225 2.232 ( -3.062 -4.955 0.577) 5.853 2.291 ( -3.091 -0.382 0.497) 3.154 2.332 ( -2.786 -0.596 -0.112) 2.852 2.564 ( 0.918 -4.647 1.217) 4.891 2.672 ( 1.276 0.379 -0.750) 1.528 2.686 ( 0.426 -0.728 0.369) 0.921 2.705 ( -0.374 0.362 1.484) 1.573 2.789 ( -0.426 -3.270 -1.713) 3.716 3.416 ( -1.089 -0.798 -0.448) 1.423 3.444 ( -1.684 0.141 -0.565) 1.782 3.677 ( 1.577 0.759 0.087) 1.752 3.711 ( -0.471 2.240 -0.099) 2.291 3.967 ( 0.907 0.492 -0.127) 1.040 4.147 ( 0.494 -2.610 5.900) 6.471 4.245 ( -0.157 -1.449 -2.891) 3.238 4.265 ( -2.679 0.105 -0.014) 2.681 4.294 ( 0.120 -2.146 -2.746) 3.487 4.435 ( -1.736 -0.434 0.873) 1.991 4.499 ( 0.363 0.186 0.581) 0.710 4.509 ( -0.920 0.074 -0.051) 0.924 4.633 ( -0.444 -0.166 1.071) 1.171 4.712 ( 1.290 0.323 1.271) 1.840 4.778 ( 0.811 4.207 -1.099) 4.423 5.077 ( -0.305 4.520 -0.353) 4.544 5.237 ( 0.197 -1.863 -0.536) 1.949 5.391 ( -0.333 1.718 -0.672) 1.874 5.457 ( -0.276 -1.488 -0.135) 1.520 5.569 ( -0.094 1.796 -0.251) 1.816 6.579 ( 0.756 0.181 0.627) 0.999 6.599 ( -0.070 0.695 0.236) 0.737 6.701 ( -0.710 -0.154 0.046) 0.728 6.772 ( -0.053 -0.907 0.086) 0.913 6.790 ( 0.024 -0.954 0.249) 0.986 6.859 ( -1.022 0.167 -0.029) 1.036 7.453 ( -0.419 0.157 1.803) 1.858 7.550 ( 0.433 1.167 -1.534) 1.976 7.615 ( 1.566 -3.561 -0.452) 3.916 7.656 ( 0.348 -0.553 0.353) 0.742 7.736 ( -0.321 2.420 -0.780) 2.563 7.771 ( 0.491 -0.186 1.844) 1.917 7.850 ( -1.234 4.228 0.534) 4.436 7.935 ( 3.479 0.924 -0.783) 3.684 8.224 ( -9.167 -4.580 -2.689) 10.594 8.867 ( 1.565 -14.846 1.190) 14.975 9.779 ( -0.609 0.001 -0.498) 0.786 9.813 ( -0.283 -0.148 0.552) 0.638 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.38 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 1.310 2.111 2.341) 3.413 0.619 ( 2.583 2.886 3.948) 5.531 0.628 ( 6.580 0.156 0.026) 6.582 0.665 ( 0.273 0.211 0.926) 0.988 0.708 ( 0.886 3.777 -1.294) 4.090 0.767 ( -0.142 3.702 0.612) 3.755 0.793 ( 0.151 7.910 1.442) 8.042 0.815 ( -1.527 -0.595 -1.340) 2.117 0.854 ( 0.549 0.220 0.086) 0.597 0.922 ( 1.073 1.079 0.715) 1.682 1.216 ( 3.387 -3.476 2.619) 5.515 1.262 ( 3.520 -0.395 0.233) 3.550 1.346 ( -1.054 -1.626 -1.307) 2.337 1.386 ( 0.115 -4.021 -5.033) 6.443 1.429 ( -1.843 0.010 -0.075) 1.844 1.471 ( -2.349 -1.885 4.048) 5.046 1.549 ( 2.203 -0.514 -2.247) 3.188 1.593 ( 2.577 -0.958 -1.940) 3.365 1.604 ( 2.897 0.738 0.260) 3.001 1.705 ( -1.478 -2.602 0.157) 2.996 1.796 ( -0.708 -3.338 -1.745) 3.833 1.869 ( 0.525 2.598 -0.975) 2.824 1.975 ( 1.078 -0.442 0.801) 1.414 1.981 ( 0.480 0.513 -0.452) 0.835 2.068 ( 1.093 -1.024 -0.374) 1.544 2.109 ( 0.784 -1.882 0.222) 2.051 2.179 ( -2.184 -4.621 0.295) 5.120 2.237 ( -2.181 -1.408 0.289) 2.613 2.280 ( -2.248 -0.745 -0.254) 2.381 2.579 ( 0.600 -5.415 1.031) 5.545 2.661 ( -0.961 -1.095 0.717) 1.624 2.693 ( -0.613 0.052 1.071) 1.235 2.722 ( 1.805 -0.528 -1.159) 2.209 2.769 ( -1.230 -1.392 -1.058) 2.138 3.400 ( -0.510 -0.987 -0.312) 1.154 3.415 ( -1.114 -0.512 -0.367) 1.279 3.693 ( 0.156 0.911 0.289) 0.969 3.711 ( 0.202 1.431 -0.234) 1.464 3.998 ( 2.090 0.437 0.414) 2.175 4.150 ( -0.462 -0.989 2.151) 2.412 4.214 ( -2.138 0.119 0.590) 2.221 4.226 ( -1.377 -0.352 -1.262) 1.901 4.298 ( 0.299 -2.152 -2.215) 3.103 4.409 ( -0.960 -0.314 0.740) 1.252 4.493 ( -0.579 0.574 0.109) 0.822 4.506 ( 0.218 0.237 0.263) 0.416 4.625 ( -0.330 0.705 1.143) 1.383 4.732 ( 0.752 0.071 0.795) 1.096 4.791 ( 0.514 3.671 -0.674) 3.768 5.072 ( -0.152 4.164 -0.231) 4.173 5.239 ( 0.058 -1.961 -0.436) 2.010 5.385 ( -0.195 2.147 -0.459) 2.204 5.452 ( -0.200 -1.121 -0.063) 1.141 5.568 ( -0.048 1.371 -0.163) 1.381 6.590 ( 0.424 0.331 0.446) 0.698 6.599 ( -0.011 0.542 0.032) 0.543 6.690 ( -0.398 0.701 -0.030) 0.807 6.772 ( -0.027 -0.964 0.047) 0.965 6.790 ( 0.026 -1.034 0.191) 1.052 6.849 ( -0.232 -0.681 -0.050) 0.721 7.450 ( -0.099 0.990 1.260) 1.605 7.562 ( 0.682 0.917 -1.626) 1.988 7.624 ( -0.311 -1.334 -0.712) 1.544 7.669 ( 0.897 -1.145 1.484) 2.078 7.733 ( -0.217 1.041 -0.867) 1.372 7.776 ( 0.183 -0.693 0.471) 0.858 7.835 ( 0.326 1.595 3.202) 3.592 8.002 ( 2.756 -1.844 -2.408) 4.098 8.051 ( -7.876 -2.686 -1.896) 8.535 8.872 ( -0.473 -12.761 0.819) 12.796 9.771 ( -0.223 0.210 -0.343) 0.460 9.809 ( -0.227 -0.023 0.364) 0.430 ======================= Grid point 13 (10/72) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 1.123 -0.000) 1.123 0.651 ( -0.126 3.821 -2.172) 4.397 0.651 ( 0.126 4.327 2.172) 4.843 0.698 ( -0.000 3.548 -0.000) 3.548 0.732 ( 0.000 0.009 0.000) 0.009 0.760 ( 0.000 3.762 -0.000) 3.762 0.789 ( 0.000 0.061 -0.000) 0.061 0.798 ( 0.000 8.535 0.000) 8.535 0.883 ( 0.000 -3.176 -0.000) 3.176 0.919 ( 0.000 -1.148 0.000) 1.148 1.241 ( 0.000 -2.560 -0.000) 2.560 1.306 ( 0.000 -0.796 0.000) 0.796 1.342 ( -0.000 -4.115 -0.000) 4.115 1.375 ( 0.000 0.700 0.000) 0.700 1.407 ( 0.000 0.197 -0.000) 0.197 1.450 ( 0.000 -3.073 0.000) 3.073 1.545 ( 0.000 -0.887 -0.000) 0.887 1.626 ( 0.000 0.653 0.000) 0.653 1.646 ( 0.000 -1.913 -0.000) 1.913 1.740 ( -0.000 -3.521 -0.000) 3.521 1.744 ( 0.000 -3.305 0.000) 3.305 1.875 ( 0.000 2.174 -0.000) 2.174 1.977 ( 0.000 2.300 0.000) 2.300 1.996 ( 0.000 -1.339 -0.000) 1.339 2.081 ( 0.000 -1.934 -0.000) 1.934 2.113 ( 0.000 -1.627 -0.000) 1.627 2.157 ( 0.000 -4.519 0.000) 4.519 2.216 ( 0.000 -2.148 -0.000) 2.148 2.256 ( 0.000 -0.854 -0.000) 0.854 2.586 ( 0.000 -5.987 -0.000) 5.987 2.650 ( 0.000 -1.407 0.000) 1.407 2.686 ( 0.000 0.046 0.000) 0.046 2.745 ( 0.000 -0.091 0.000) 0.091 2.750 ( -0.000 -1.118 -0.000) 1.118 3.395 ( 0.000 -1.090 0.000) 1.090 3.404 ( 0.000 -0.807 0.000) 0.807 3.694 ( 0.000 0.805 -0.000) 0.805 3.712 ( 0.000 1.233 0.000) 1.233 4.026 ( 0.000 0.828 0.000) 0.828 4.138 ( 0.000 -1.497 -0.000) 1.497 4.198 ( 0.000 1.237 0.000) 1.237 4.206 ( 0.000 -0.898 -0.000) 0.898 4.300 ( 0.000 -1.546 0.000) 1.546 4.400 ( 0.000 -0.298 -0.000) 0.298 4.488 ( 0.000 0.765 0.000) 0.765 4.508 ( 0.000 0.303 0.000) 0.303 4.623 ( 0.000 1.004 -0.000) 1.004 4.740 ( 0.000 -0.046 -0.000) 0.046 4.796 ( 0.000 3.392 -0.000) 3.392 5.071 ( 0.000 4.034 -0.000) 4.034 5.239 ( 0.000 -2.005 0.000) 2.005 5.383 ( 0.000 2.351 -0.000) 2.351 5.450 ( 0.000 -0.972 -0.000) 0.972 5.567 ( 0.000 1.202 0.000) 1.202 6.596 ( -0.000 0.498 -0.000) 0.498 6.598 ( 0.000 0.335 0.000) 0.335 6.686 ( 0.000 1.024 -0.000) 1.024 6.771 ( 0.000 -0.983 0.000) 0.983 6.791 ( 0.000 -1.068 -0.000) 1.068 6.847 ( 0.000 -0.924 0.000) 0.924 7.449 ( 0.000 1.416 -0.000) 1.416 7.569 ( 0.000 0.484 -0.000) 0.484 7.619 ( 0.000 -0.723 0.000) 0.723 7.680 ( 0.000 -0.827 0.000) 0.827 7.726 ( 0.000 0.624 -0.000) 0.624 7.781 ( 0.000 -0.596 0.000) 0.596 7.857 ( 0.000 -0.954 0.000) 0.954 7.952 ( -0.000 -1.493 -0.000) 1.493 8.030 ( 0.000 -2.303 -0.000) 2.303 8.866 ( 0.000 -12.302 0.000) 12.302 9.769 ( 0.000 0.332 -0.000) 0.332 9.806 ( 0.000 0.043 -0.000) 0.043 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.000 9.836 0.000) 9.836 0.539 ( 0.000 9.679 0.000) 9.679 0.625 ( 0.000 0.175 0.000) 0.175 0.667 ( 0.000 4.019 0.000) 4.019 0.723 ( 0.000 1.385 0.000) 1.385 0.777 ( 0.000 -0.001 0.000) 0.001 0.815 ( 0.000 2.999 0.000) 2.999 0.879 ( 0.000 0.423 0.000) 0.423 0.923 ( 0.000 10.198 0.000) 10.198 0.986 ( 0.000 10.577 0.000) 10.577 0.990 ( 0.000 -3.315 0.000) 3.315 1.119 ( 0.000 -3.986 0.000) 3.986 1.206 ( 0.000 -2.468 0.000) 2.468 1.259 ( 0.000 -1.251 0.000) 1.251 1.307 ( 0.000 -4.102 0.000) 4.102 1.392 ( 0.000 -0.309 0.000) 0.309 1.419 ( 0.000 -1.708 0.000) 1.708 1.525 ( 0.000 -0.664 0.000) 0.664 1.606 ( 0.000 -2.410 0.000) 2.410 1.634 ( 0.000 0.728 0.000) 0.728 1.799 ( 0.000 -7.102 0.000) 7.102 1.928 ( 0.000 1.527 0.000) 1.527 1.963 ( 0.000 0.339 0.000) 0.339 2.061 ( 0.000 6.628 0.000) 6.628 2.086 ( 0.000 1.038 0.000) 1.038 2.142 ( 0.000 1.035 0.000) 1.035 2.158 ( 0.000 -9.003 0.000) 9.003 2.379 ( 0.000 -1.660 0.000) 1.660 2.396 ( 0.000 1.528 0.000) 1.528 2.440 ( 0.000 -2.605 0.000) 2.605 2.672 ( 0.000 2.085 0.000) 2.085 2.690 ( 0.000 0.687 0.000) 0.687 2.705 ( 0.000 0.810 0.000) 0.810 2.726 ( 0.000 0.544 0.000) 0.544 3.457 ( 0.000 -0.396 0.000) 0.396 3.458 ( 0.000 -0.072 0.000) 0.072 3.712 ( 0.000 1.299 0.000) 1.299 3.743 ( 0.000 -1.026 0.000) 1.026 3.907 ( 0.000 -0.043 0.000) 0.043 3.981 ( 0.000 -2.328 0.000) 2.328 4.248 ( 0.000 2.144 0.000) 2.144 4.316 ( 0.000 0.728 0.000) 0.728 4.329 ( 0.000 0.225 0.000) 0.225 4.456 ( 0.000 -3.815 0.000) 3.815 4.499 ( 0.000 0.190 0.000) 0.190 4.520 ( 0.000 -0.703 0.000) 0.703 4.617 ( 0.000 -0.664 0.000) 0.664 4.636 ( 0.000 -0.529 0.000) 0.529 4.872 ( 0.000 6.947 0.000) 6.947 5.182 ( 0.000 -3.309 0.000) 3.309 5.196 ( 0.000 5.811 0.000) 5.811 5.424 ( 0.000 -2.227 0.000) 2.227 5.440 ( 0.000 2.818 0.000) 2.818 5.599 ( 0.000 0.118 0.000) 0.118 6.578 ( 0.000 2.280 0.000) 2.280 6.616 ( 0.000 0.820 0.000) 0.820 6.705 ( 0.000 0.295 0.000) 0.295 6.753 ( 0.000 -1.327 0.000) 1.327 6.765 ( 0.000 -1.654 0.000) 1.654 6.896 ( 0.000 -4.034 0.000) 4.034 7.496 ( 0.000 -0.615 0.000) 0.615 7.501 ( 0.000 -1.784 0.000) 1.784 7.580 ( 0.000 -1.417 0.000) 1.417 7.595 ( 0.000 -0.871 0.000) 0.871 7.719 ( 0.000 1.207 0.000) 1.207 7.776 ( 0.000 -0.692 0.000) 0.692 7.877 ( 0.000 3.169 0.000) 3.169 8.118 ( 0.000 10.083 0.000) 10.083 8.276 ( 0.000 -9.997 0.000) 9.997 8.500 ( 0.000 -3.442 0.000) 3.442 9.798 ( 0.000 0.004 0.000) 0.004 9.817 ( 0.000 -0.345 0.000) 0.345 ======================= Grid point 19 (12/72) ======================= q-point: ( 0.12 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( -1.141 9.588 2.202) 9.903 0.511 ( 1.912 11.330 11.457) 16.227 0.606 ( -0.080 -2.042 -0.328) 2.069 0.698 ( -0.249 -1.510 -1.424) 2.091 0.751 ( 1.871 2.817 -5.984) 6.873 0.774 ( -0.091 -0.491 1.484) 1.566 0.807 ( -0.191 2.306 0.527) 2.373 0.892 ( 0.534 -0.399 -0.614) 0.907 0.956 ( 2.282 10.308 -0.277) 10.561 0.988 ( 0.781 9.799 -0.524) 9.844 1.005 ( 1.958 -2.375 0.312) 3.093 1.133 ( 1.815 -2.186 1.977) 3.462 1.234 ( 0.483 -5.051 0.152) 5.077 1.305 ( 5.545 -0.333 -2.675) 6.165 1.374 ( 4.816 -1.245 2.224) 5.449 1.398 ( 0.621 -0.502 -2.902) 3.010 1.439 ( 2.683 -2.963 -1.165) 4.164 1.508 ( -1.365 -0.977 -0.366) 1.719 1.610 ( -0.129 -3.328 0.627) 3.389 1.635 ( 0.604 1.327 -0.022) 1.458 1.806 ( 0.423 -6.591 0.429) 6.619 1.911 ( -1.556 2.190 -2.425) 3.619 1.975 ( 0.630 1.245 1.703) 2.201 2.027 ( -4.394 0.968 0.127) 4.501 2.056 ( -0.547 3.921 1.854) 4.372 2.113 ( -2.421 1.267 -1.928) 3.344 2.146 ( -1.208 -7.972 -1.608) 8.222 2.348 ( -2.800 -0.712 -0.822) 3.004 2.369 ( -2.357 0.052 0.084) 2.359 2.453 ( 0.615 -4.301 2.212) 4.875 2.663 ( -0.252 1.170 -0.274) 1.227 2.683 ( -0.413 -0.009 1.195) 1.265 2.724 ( -0.229 0.855 0.542) 1.038 2.734 ( 1.613 -0.139 -1.813) 2.430 3.435 ( -1.395 0.045 -0.165) 1.406 3.466 ( -0.273 -0.417 -0.375) 0.624 3.681 ( -0.387 1.608 -0.333) 1.688 3.764 ( -0.108 0.972 -0.616) 1.156 3.953 ( 2.417 -0.836 -0.185) 2.564 3.991 ( 2.449 -4.073 1.624) 5.022 4.250 ( 0.222 2.110 -0.636) 2.215 4.304 ( -1.217 0.388 0.080) 1.279 4.312 ( -1.693 0.183 0.176) 1.712 4.436 ( -1.521 -3.028 -0.021) 3.389 4.500 ( 0.134 0.353 0.611) 0.718 4.519 ( -0.210 -0.295 0.083) 0.371 4.620 ( 0.493 -0.452 0.350) 0.755 4.668 ( 2.264 -1.057 1.042) 2.708 4.874 ( 0.137 6.635 -0.601) 6.663 5.181 ( 0.026 -2.153 -3.991) 4.534 5.193 ( -0.386 4.676 3.520) 5.865 5.425 ( 0.023 -1.771 0.948) 2.009 5.440 ( 0.035 2.617 -1.657) 3.098 5.596 ( -0.366 0.024 -0.178) 0.407 6.584 ( 0.498 1.915 0.686) 2.094 6.615 ( -0.068 0.846 0.094) 0.854 6.705 ( 0.025 0.495 -0.051) 0.499 6.752 ( -0.094 -1.332 0.051) 1.336 6.764 ( -0.039 -1.668 0.092) 1.671 6.874 ( -1.842 -2.960 0.056) 3.487 7.474 ( -1.014 0.327 1.893) 2.172 7.523 ( 1.486 -2.038 -1.104) 2.754 7.560 ( -0.503 -0.016 -0.442) 0.670 7.617 ( 1.129 -1.824 -1.180) 2.448 7.727 ( 1.656 1.322 2.035) 2.938 7.833 ( 3.193 -0.221 0.975) 3.346 7.861 ( -1.438 2.810 -2.028) 3.752 8.080 ( -3.720 8.892 -0.001) 9.639 8.229 ( -4.622 -9.065 -1.068) 10.231 8.531 ( 2.532 -9.090 0.701) 9.462 9.792 ( -0.558 0.055 -0.271) 0.623 9.814 ( -0.308 -0.373 0.304) 0.571 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 4.351 5.078 5.164) 8.449 0.595 ( 3.359 4.526 7.934) 9.732 0.621 ( 2.245 0.046 -0.224) 2.256 0.691 ( 0.191 -0.213 1.243) 1.276 0.755 ( -0.157 2.444 -5.095) 5.653 0.777 ( 0.196 -1.691 1.131) 2.044 0.804 ( -0.232 1.071 -1.914) 2.205 0.891 ( -0.689 -0.276 0.461) 0.874 0.983 ( 1.225 8.733 0.772) 8.852 1.011 ( 1.052 7.436 0.710) 7.543 1.069 ( 3.622 -0.526 -0.891) 3.767 1.191 ( 3.713 -0.246 0.945) 3.839 1.244 ( 0.627 -6.791 1.115) 6.911 1.348 ( -0.876 -0.399 -1.981) 2.202 1.427 ( 2.486 -0.554 -1.233) 2.829 1.462 ( 2.271 0.693 -0.350) 2.400 1.482 ( 0.503 -1.529 -1.093) 1.946 1.527 ( 5.140 -0.674 -0.035) 5.185 1.589 ( -1.439 -0.612 -1.085) 1.903 1.675 ( 2.885 -3.121 -0.459) 4.275 1.780 ( -4.210 -2.073 0.053) 4.693 1.885 ( 0.158 -2.266 -2.397) 3.302 1.944 ( -2.654 2.550 2.046) 4.211 1.992 ( -0.147 -0.575 0.857) 1.043 2.055 ( 0.461 -1.088 -0.214) 1.201 2.075 ( -1.180 0.827 1.405) 2.012 2.113 ( -1.910 -5.450 -4.111) 7.089 2.281 ( -3.773 -0.558 -0.397) 3.835 2.315 ( -3.003 -1.005 0.141) 3.170 2.458 ( -0.184 -6.157 2.017) 6.481 2.666 ( -0.672 -0.939 1.341) 1.770 2.673 ( 0.447 -0.448 -0.406) 0.752 2.713 ( -0.882 0.625 0.802) 1.346 2.752 ( 0.287 -0.729 -1.802) 1.965 3.406 ( -1.500 -0.148 -0.312) 1.539 3.440 ( -2.152 -0.574 -0.594) 2.305 3.700 ( 1.552 1.668 -0.128) 2.282 3.748 ( -0.993 1.486 -0.271) 1.808 3.972 ( 1.119 -0.023 0.157) 1.130 4.068 ( 3.628 -4.381 1.190) 5.811 4.250 ( -0.860 1.314 -0.892) 1.806 4.269 ( -2.349 0.415 0.949) 2.567 4.277 ( -0.928 -0.048 -1.185) 1.506 4.411 ( -1.065 -1.982 0.340) 2.276 4.505 ( 0.331 0.393 0.434) 0.673 4.514 ( -0.296 0.362 0.412) 0.624 4.633 ( 0.652 0.341 0.838) 1.115 4.706 ( 1.487 -1.015 1.408) 2.286 4.876 ( 0.098 5.922 -0.885) 5.988 5.178 ( -0.002 1.293 -6.045) 6.181 5.187 ( -0.457 1.156 5.399) 5.540 5.426 ( 0.083 -0.889 1.472) 1.722 5.440 ( 0.105 2.308 -2.346) 3.293 5.587 ( -0.441 -0.148 -0.222) 0.516 6.595 ( 0.511 1.372 0.849) 1.692 6.614 ( -0.080 0.872 0.054) 0.877 6.706 ( 0.097 0.901 -0.064) 0.909 6.750 ( -0.116 -1.354 0.104) 1.362 6.764 ( -0.027 -1.699 0.067) 1.701 6.842 ( -1.296 -2.027 -0.049) 2.407 7.468 ( 0.185 1.226 1.393) 1.864 7.555 ( 1.496 -1.555 0.270) 2.175 7.566 ( 1.148 -0.291 -0.799) 1.429 7.637 ( 1.085 -1.570 -1.453) 2.399 7.761 ( 1.023 1.510 4.625) 4.972 7.812 ( -2.579 3.334 -3.629) 5.562 7.888 ( 2.069 -0.492 -0.470) 2.178 7.991 ( -4.869 5.278 0.466) 7.196 8.112 ( -6.893 -6.813 -1.733) 9.846 8.569 ( 0.968 -15.449 1.059) 15.516 9.781 ( -0.429 0.198 -0.364) 0.596 9.808 ( -0.247 -0.430 0.386) 0.628 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.38 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 5.901 -1.922 3.056) 6.918 0.617 ( 0.146 1.253 1.150) 1.707 0.667 ( 0.721 -1.901 0.405) 2.073 0.726 ( 1.988 2.931 9.687) 10.314 0.751 ( 0.482 1.720 -9.126) 9.299 0.780 ( 0.474 -1.622 1.593) 2.322 0.811 ( 0.976 2.736 -1.736) 3.384 0.866 ( -1.798 0.134 -0.002) 1.803 1.008 ( 1.057 10.055 0.930) 10.153 1.023 ( 0.180 9.940 1.387) 10.038 1.123 ( 1.887 -5.348 -0.212) 5.675 1.245 ( 0.918 -4.119 -2.353) 4.832 1.272 ( 2.432 -2.904 2.060) 4.312 1.328 ( 0.071 -0.243 -0.739) 0.781 1.436 ( -0.402 1.207 -0.062) 1.274 1.467 ( -1.016 0.198 0.194) 1.053 1.528 ( 0.916 -1.134 -2.863) 3.213 1.580 ( 2.939 -0.142 0.491) 2.983 1.611 ( 2.586 -0.181 0.241) 2.603 1.669 ( -4.757 -1.329 -0.765) 4.998 1.716 ( -0.367 -4.564 -1.180) 4.729 1.903 ( 0.533 -2.615 -1.777) 3.206 1.915 ( -0.060 -1.947 2.165) 2.912 1.993 ( 0.331 -1.348 1.265) 1.879 2.057 ( -0.661 -3.793 2.050) 4.362 2.072 ( -0.436 -2.691 -3.760) 4.644 2.078 ( -0.136 0.451 -0.942) 1.054 2.215 ( -2.773 -0.603 -0.182) 2.844 2.263 ( -2.205 -0.968 0.219) 2.418 2.452 ( -0.398 -7.523 1.182) 7.626 2.642 ( -1.337 -0.697 0.956) 1.785 2.693 ( 0.303 -1.260 -0.178) 1.308 2.698 ( 0.279 -0.517 0.689) 0.906 2.746 ( -0.654 -1.018 -1.377) 1.833 3.381 ( -1.008 -0.879 -0.267) 1.364 3.400 ( -1.648 -1.061 -0.378) 1.996 3.716 ( 0.073 1.404 0.047) 1.407 3.736 ( -0.243 1.114 -0.198) 1.157 4.011 ( 2.617 0.870 0.531) 2.809 4.114 ( 0.950 -2.426 0.160) 2.611 4.207 ( -2.264 -0.277 -0.159) 2.287 4.231 ( -1.819 -0.197 0.602) 1.926 4.281 ( 0.675 0.975 -1.470) 1.889 4.395 ( -0.605 -1.208 0.490) 1.437 4.509 ( -0.135 0.841 0.239) 0.885 4.512 ( 0.221 0.397 0.338) 0.566 4.644 ( 0.417 1.262 0.778) 1.540 4.727 ( 0.659 -0.817 0.989) 1.443 4.876 ( 0.005 5.275 -0.662) 5.316 5.175 ( 0.004 4.711 -4.609) 6.591 5.182 ( -0.343 -2.392 4.148) 4.801 5.430 ( 0.137 -0.826 1.278) 1.528 5.440 ( 0.046 2.781 -1.837) 3.333 5.580 ( -0.257 -0.270 -0.142) 0.399 6.604 ( 0.351 1.040 0.686) 1.295 6.612 ( -0.102 0.858 -0.145) 0.876 6.708 ( 0.094 1.234 -0.040) 1.238 6.748 ( -0.073 -1.391 0.083) 1.396 6.763 ( 0.003 -1.705 0.015) 1.706 6.825 ( -0.505 -1.872 -0.077) 1.940 7.478 ( 0.592 1.889 0.921) 2.184 7.574 ( 0.685 0.415 -0.178) 0.820 7.594 ( 1.141 -1.548 -0.633) 2.025 7.654 ( 0.627 -1.039 -0.342) 1.261 7.767 ( -0.298 2.374 0.610) 2.469 7.777 ( -0.511 1.479 1.127) 1.928 7.877 ( -3.170 3.327 0.398) 4.613 7.949 ( 0.308 -3.574 -3.580) 5.068 7.985 ( -5.147 -4.087 0.728) 6.613 8.572 ( -0.375 -17.650 0.780) 17.671 9.776 ( -0.040 0.362 -0.254) 0.444 9.805 ( -0.114 -0.383 0.258) 0.475 ======================= Grid point 22 (15/72) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.000 1.373 0.000) 1.373 0.639 ( -0.000 -3.710 -0.000) 3.710 0.652 ( 0.000 -3.886 0.000) 3.886 0.732 ( -0.000 -1.803 0.000) 1.803 0.771 ( 0.000 4.965 -0.000) 4.965 0.794 ( 0.000 0.858 0.000) 0.858 0.822 ( 0.000 3.353 0.000) 3.353 0.839 ( 0.000 -0.672 0.000) 0.672 1.016 ( 0.000 10.619 -0.000) 10.619 1.027 ( 0.000 11.951 0.000) 11.951 1.140 ( 0.000 -7.768 0.000) 7.768 1.251 ( 0.000 -5.701 -0.000) 5.701 1.289 ( 0.000 -0.917 -0.000) 0.917 1.355 ( 0.000 -0.049 0.000) 0.049 1.421 ( 0.000 0.966 0.000) 0.966 1.458 ( 0.000 3.878 -0.000) 3.878 1.519 ( 0.000 -1.888 0.000) 1.888 1.614 ( 0.000 -1.822 0.000) 1.822 1.634 ( 0.000 -0.083 -0.000) 0.083 1.651 ( -0.000 -5.160 -0.000) 5.160 1.687 ( 0.000 -2.597 0.000) 2.597 1.900 ( 0.000 0.209 -0.000) 0.209 1.925 ( 0.000 -6.636 0.000) 6.636 2.003 ( 0.000 -0.183 0.000) 0.183 2.036 ( 0.000 -7.660 -0.000) 7.660 2.071 ( 0.000 2.157 -0.000) 2.157 2.083 ( 0.000 -1.428 0.000) 1.428 2.186 ( 0.000 -0.747 -0.000) 0.747 2.240 ( 0.000 -0.743 -0.000) 0.743 2.448 ( 0.000 -8.067 -0.000) 8.067 2.627 ( 0.000 -0.703 0.000) 0.703 2.688 ( 0.000 0.134 0.000) 0.134 2.714 ( 0.000 -2.521 0.000) 2.521 2.734 ( -0.000 -0.998 -0.000) 0.998 3.370 ( 0.000 -1.338 -0.000) 1.338 3.383 ( 0.000 -1.313 0.000) 1.313 3.715 ( 0.000 1.308 -0.000) 1.308 3.734 ( 0.000 0.927 -0.000) 0.927 4.049 ( 0.000 1.409 0.000) 1.409 4.111 ( 0.000 -1.222 -0.000) 1.222 4.188 ( 0.000 -0.807 0.000) 0.807 4.209 ( 0.000 -0.558 -0.000) 0.558 4.288 ( 0.000 0.946 0.000) 0.946 4.389 ( 0.000 -0.912 0.000) 0.912 4.507 ( 0.000 1.050 0.000) 1.050 4.514 ( 0.000 0.382 0.000) 0.382 4.648 ( 0.000 1.648 -0.000) 1.648 4.733 ( 0.000 -0.773 -0.000) 0.773 4.876 ( 0.000 5.020 -0.000) 5.020 5.174 ( 0.000 6.450 -0.000) 6.450 5.180 ( 0.000 -4.188 0.000) 4.188 5.432 ( 0.000 -1.284 -0.000) 1.284 5.440 ( 0.000 3.451 0.000) 3.451 5.578 ( 0.000 -0.308 0.000) 0.308 6.609 ( -0.000 0.907 -0.000) 0.907 6.609 ( 0.000 0.863 0.000) 0.863 6.709 ( 0.000 1.354 -0.000) 1.354 6.747 ( 0.000 -1.412 -0.000) 1.412 6.764 ( 0.000 -1.693 0.000) 1.693 6.820 ( 0.000 -1.882 -0.000) 1.882 7.485 ( 0.000 2.258 -0.000) 2.258 7.581 ( 0.000 0.817 -0.000) 0.817 7.602 ( 0.000 -1.032 0.000) 1.032 7.660 ( 0.000 -1.218 0.000) 1.218 7.769 ( 0.000 -0.587 -0.000) 0.587 7.776 ( 0.000 5.305 0.000) 5.305 7.841 ( 0.000 -0.339 0.000) 0.339 7.910 ( 0.000 -2.975 -0.000) 2.975 7.970 ( 0.000 -3.805 -0.000) 3.805 8.567 ( 0.000 -18.119 0.000) 18.119 9.777 ( 0.000 0.432 0.000) 0.432 9.804 ( 0.000 -0.325 -0.000) 0.325 ======================= Grid point 27 (16/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.000 5.963 0.000) 5.963 0.640 ( 0.000 5.209 0.000) 5.209 0.648 ( 0.000 -3.216 0.000) 3.216 0.718 ( 0.000 5.058 0.000) 5.058 0.728 ( 0.000 -3.010 0.000) 3.010 0.765 ( 0.000 -0.444 0.000) 0.444 0.866 ( 0.000 2.438 0.000) 2.438 0.903 ( 0.000 1.949 0.000) 1.949 0.925 ( 0.000 -2.305 0.000) 2.305 1.006 ( 0.000 -6.616 0.000) 6.616 1.092 ( 0.000 5.669 0.000) 5.669 1.153 ( 0.000 5.379 0.000) 5.379 1.159 ( 0.000 -2.572 0.000) 2.572 1.222 ( 0.000 -2.629 0.000) 2.629 1.335 ( 0.000 7.309 0.000) 7.309 1.393 ( 0.000 0.152 0.000) 0.152 1.401 ( 0.000 -0.204 0.000) 0.204 1.482 ( 0.000 -4.848 0.000) 4.848 1.581 ( 0.000 0.579 0.000) 0.579 1.650 ( 0.000 -7.170 0.000) 7.170 1.728 ( 0.000 8.849 0.000) 8.849 1.922 ( 0.000 -7.673 0.000) 7.673 1.960 ( 0.000 -0.337 0.000) 0.337 1.962 ( 0.000 -3.450 0.000) 3.450 2.126 ( 0.000 0.893 0.000) 0.893 2.132 ( 0.000 0.527 0.000) 0.527 2.208 ( 0.000 5.828 0.000) 5.828 2.312 ( 0.000 -4.908 0.000) 4.908 2.417 ( 0.000 0.673 0.000) 0.673 2.422 ( 0.000 -0.006 0.000) 0.006 2.693 ( 0.000 0.357 0.000) 0.357 2.696 ( 0.000 0.018 0.000) 0.018 2.727 ( 0.000 1.168 0.000) 1.168 2.736 ( 0.000 0.237 0.000) 0.237 3.452 ( 0.000 -0.048 0.000) 0.048 3.454 ( 0.000 -0.214 0.000) 0.214 3.725 ( 0.000 0.259 0.000) 0.259 3.730 ( 0.000 -0.376 0.000) 0.376 3.916 ( 0.000 0.981 0.000) 0.981 3.942 ( 0.000 -1.743 0.000) 1.743 4.303 ( 0.000 3.550 0.000) 3.550 4.326 ( 0.000 0.329 0.000) 0.329 4.330 ( 0.000 -0.020 0.000) 0.020 4.378 ( 0.000 -4.231 0.000) 4.231 4.503 ( 0.000 0.217 0.000) 0.217 4.509 ( 0.000 -0.470 0.000) 0.470 4.615 ( 0.000 0.348 0.000) 0.348 4.625 ( 0.000 -0.618 0.000) 0.618 5.001 ( 0.000 6.354 0.000) 6.354 5.106 ( 0.000 -4.799 0.000) 4.799 5.298 ( 0.000 4.796 0.000) 4.796 5.374 ( 0.000 -3.265 0.000) 3.265 5.505 ( 0.000 3.831 0.000) 3.831 5.572 ( 0.000 -2.868 0.000) 2.868 6.618 ( 0.000 1.656 0.000) 1.656 6.630 ( 0.000 0.384 0.000) 0.384 6.730 ( 0.000 -0.815 0.000) 0.815 6.732 ( 0.000 -0.281 0.000) 0.281 6.741 ( 0.000 2.211 0.000) 2.211 6.814 ( 0.000 -4.446 0.000) 4.446 7.482 ( 0.000 -0.384 0.000) 0.384 7.484 ( 0.000 -0.511 0.000) 0.511 7.568 ( 0.000 0.107 0.000) 0.107 7.578 ( 0.000 -0.824 0.000) 0.824 7.742 ( 0.000 1.179 0.000) 1.179 7.761 ( 0.000 -0.867 0.000) 0.867 7.956 ( 0.000 5.526 0.000) 5.526 8.092 ( 0.000 -8.881 0.000) 8.881 8.291 ( 0.000 8.008 0.000) 8.008 8.417 ( 0.000 -5.454 0.000) 5.454 9.801 ( 0.000 0.313 0.000) 0.313 9.809 ( 0.000 -0.491 0.000) 0.491 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.12 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -0.249 4.721 -0.633) 4.769 0.618 ( -2.045 4.577 1.031) 5.118 0.634 ( -1.109 -2.914 1.237) 3.354 0.710 ( -0.591 -1.628 2.465) 3.012 0.733 ( 0.768 4.671 4.245) 6.359 0.787 ( 1.764 0.628 -4.665) 5.027 0.862 ( -0.154 3.018 3.268) 4.451 0.890 ( -0.700 1.071 -3.236) 3.480 0.931 ( 0.631 -3.371 0.427) 3.456 1.004 ( -0.040 -7.955 0.903) 8.006 1.098 ( 0.706 3.628 -0.051) 3.696 1.120 ( 1.840 0.791 0.141) 2.008 1.279 ( 3.656 7.172 0.520) 8.067 1.316 ( 8.874 0.734 -0.921) 8.952 1.363 ( 3.260 0.773 0.260) 3.360 1.391 ( -0.159 -0.407 -2.478) 2.517 1.409 ( 1.509 0.283 -0.600) 1.648 1.473 ( -0.739 -3.446 -0.115) 3.526 1.581 ( 0.058 0.543 -0.332) 0.639 1.657 ( 0.677 -7.594 0.050) 7.625 1.722 ( -0.726 8.048 1.191) 8.168 1.910 ( -1.723 -10.191 1.310) 10.419 1.949 ( -1.014 0.986 -0.833) 1.642 1.970 ( 0.728 -0.991 0.461) 1.314 2.083 ( -3.335 0.821 -3.424) 4.850 2.099 ( -3.407 -0.314 -0.834) 3.522 2.198 ( -1.002 6.241 -0.035) 6.321 2.302 ( -1.201 -4.327 -0.303) 4.501 2.376 ( -3.639 0.505 0.313) 3.687 2.393 ( -2.532 -1.732 1.610) 3.465 2.676 ( -1.343 0.406 0.530) 1.500 2.682 ( -1.007 -0.216 0.910) 1.374 2.737 ( 0.175 0.677 -0.524) 0.873 2.742 ( 0.521 0.252 -0.595) 0.830 3.442 ( -1.029 0.585 -0.145) 1.193 3.455 ( -0.537 -0.735 -0.293) 0.956 3.719 ( 0.625 2.346 -0.318) 2.449 3.759 ( 1.055 -1.515 -0.337) 1.876 3.936 ( 2.311 -0.379 0.190) 2.349 3.946 ( 0.618 -1.267 0.141) 1.417 4.302 ( -0.182 3.160 -0.022) 3.166 4.310 ( -1.426 0.457 -0.263) 1.521 4.313 ( -1.673 -0.052 0.554) 1.763 4.371 ( -0.499 -3.693 -0.363) 3.744 4.506 ( 0.280 0.319 0.414) 0.593 4.512 ( 0.268 -0.385 0.257) 0.535 4.625 ( 0.984 0.812 0.491) 1.367 4.645 ( 1.656 -1.237 0.796) 2.215 4.998 ( -0.270 6.263 -0.211) 6.272 5.104 ( -0.213 -4.925 -0.372) 4.943 5.297 ( -0.052 5.026 -0.005) 5.027 5.376 ( 0.241 -3.327 -0.163) 3.340 5.504 ( -0.067 3.754 -0.420) 3.778 5.569 ( -0.306 -2.744 -0.177) 2.767 6.619 ( 0.088 1.497 0.506) 1.583 6.630 ( -0.051 0.403 0.141) 0.430 6.729 ( -0.062 -0.753 -0.175) 0.775 6.733 ( 0.032 -0.551 -0.031) 0.552 6.740 ( -0.122 2.202 0.147) 2.211 6.806 ( -0.730 -3.916 -0.039) 3.983 7.482 ( 0.259 0.532 0.842) 1.029 7.496 ( 1.083 -1.031 -0.605) 1.613 7.565 ( 0.115 0.677 -0.352) 0.772 7.585 ( 0.652 -1.411 -0.695) 1.703 7.762 ( 2.095 2.179 1.663) 3.450 7.804 ( 3.118 -2.113 2.046) 4.287 7.936 ( -1.908 5.158 -2.215) 5.928 8.061 ( -3.014 -8.058 -2.222) 8.886 8.240 ( -4.967 7.907 0.928) 9.384 8.382 ( -3.320 -7.349 0.509) 8.080 9.796 ( -0.455 0.377 -0.092) 0.598 9.805 ( -0.370 -0.536 0.127) 0.664 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 1.294 1.924 -0.931) 2.498 0.584 ( -1.083 5.323 2.765) 6.095 0.617 ( -0.766 -3.746 0.464) 3.852 0.696 ( -0.886 -4.806 1.372) 5.076 0.763 ( 1.623 5.550 7.296) 9.309 0.815 ( 1.348 2.369 -4.451) 5.219 0.868 ( 0.545 3.962 2.243) 4.585 0.882 ( 0.000 1.696 -1.791) 2.467 0.951 ( 1.415 -4.916 1.176) 5.249 1.015 ( 1.139 -8.503 0.020) 8.579 1.135 ( 2.775 4.454 0.151) 5.250 1.181 ( 3.917 -0.956 0.310) 4.044 1.305 ( 0.146 9.199 -0.056) 9.201 1.364 ( -1.021 1.521 -2.691) 3.255 1.411 ( 1.149 -0.788 -0.212) 1.409 1.448 ( 0.206 -1.855 -0.985) 2.110 1.484 ( 5.842 0.756 -1.512) 6.082 1.507 ( 5.642 -1.495 0.094) 5.837 1.589 ( 1.182 0.952 -0.528) 1.607 1.666 ( -0.194 -6.858 -0.155) 6.862 1.698 ( -1.904 5.137 1.945) 5.814 1.841 ( -4.889 -6.737 0.945) 8.378 1.928 ( -1.134 0.138 -1.332) 1.755 1.964 ( -2.363 -2.178 -0.160) 3.218 2.031 ( -1.424 -0.210 -1.864) 2.355 2.039 ( -1.060 -0.796 -1.608) 2.084 2.173 ( -1.475 5.951 -0.184) 6.134 2.262 ( -2.777 -2.316 -0.548) 3.657 2.303 ( -3.449 0.186 0.497) 3.490 2.346 ( -2.199 -4.939 1.856) 5.716 2.656 ( -0.827 -0.085 0.783) 1.142 2.662 ( -0.928 -0.605 0.651) 1.285 2.729 ( -0.934 0.941 -0.015) 1.325 2.743 ( -0.456 -0.520 -0.948) 1.174 3.411 ( -2.038 0.589 -0.324) 2.146 3.425 ( -2.312 -0.866 -0.451) 2.510 3.736 ( 0.716 1.908 -0.210) 2.049 3.760 ( -0.588 -0.353 -0.279) 0.740 3.974 ( 2.513 0.561 0.129) 2.578 4.003 ( 3.915 -2.526 0.196) 4.663 4.264 ( -2.829 0.317 -0.089) 2.848 4.269 ( -2.627 -0.211 0.359) 2.660 4.310 ( 0.452 2.802 -0.365) 2.862 4.365 ( -0.142 -2.804 -0.079) 2.808 4.512 ( 0.338 0.366 0.337) 0.602 4.517 ( 0.174 -0.073 0.288) 0.345 4.649 ( 1.340 1.351 0.920) 2.113 4.679 ( 1.579 -1.662 1.166) 2.572 4.991 ( -0.412 6.060 -0.346) 6.084 5.098 ( -0.363 -5.175 -0.512) 5.213 5.296 ( -0.037 5.492 -0.039) 5.492 5.382 ( 0.292 -3.453 -0.223) 3.473 5.503 ( 0.014 3.531 -0.553) 3.574 5.562 ( -0.342 -2.448 -0.223) 2.482 6.622 ( 0.108 1.167 0.686) 1.358 6.628 ( -0.066 0.453 0.156) 0.484 6.728 ( -0.082 -0.678 -0.167) 0.703 6.733 ( -0.041 -1.238 -0.022) 1.239 6.738 ( 0.009 2.378 0.105) 2.381 6.791 ( -0.647 -3.030 -0.087) 3.099 7.495 ( 1.028 1.555 0.674) 1.982 7.524 ( 1.731 -1.512 0.118) 2.302 7.576 ( 0.880 0.987 -0.410) 1.385 7.603 ( 1.123 -1.814 -1.006) 2.358 7.806 ( 1.774 2.776 3.458) 4.777 7.852 ( 0.861 -1.533 1.007) 2.026 7.888 ( -2.215 3.506 -2.803) 5.006 7.983 ( -4.555 -6.186 -3.184) 8.316 8.120 ( -6.968 8.180 1.205) 10.812 8.309 ( -3.820 -11.975 0.773) 12.593 9.787 ( -0.316 0.480 -0.124) 0.588 9.798 ( -0.274 -0.609 0.155) 0.686 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.38 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 0.517 2.849 2.627) 3.910 0.598 ( 1.439 -0.542 -0.641) 1.666 0.606 ( -0.077 -2.837 -1.041) 3.023 0.676 ( -1.490 -4.145 1.697) 4.720 0.794 ( 1.123 2.300 4.387) 5.079 0.828 ( -0.088 0.265 0.181) 0.333 0.884 ( 0.980 4.140 -0.804) 4.330 0.890 ( 0.863 5.546 -0.277) 5.620 0.981 ( 1.347 -5.870 1.951) 6.331 1.039 ( 1.102 -7.950 -1.583) 8.180 1.190 ( 2.448 6.485 0.577) 6.955 1.254 ( 3.072 -1.023 -0.207) 3.244 1.299 ( -0.579 8.741 0.031) 8.760 1.356 ( 1.000 2.414 -2.506) 3.621 1.429 ( 0.634 -1.854 0.553) 2.036 1.454 ( 0.634 -2.706 -0.507) 2.825 1.535 ( 0.998 2.228 -1.735) 2.994 1.592 ( 1.581 -0.659 0.302) 1.739 1.624 ( -2.373 -1.773 -1.142) 3.175 1.632 ( 0.398 1.708 0.835) 1.942 1.649 ( -1.944 -0.143 0.337) 1.979 1.776 ( -1.371 -7.828 0.603) 7.970 1.897 ( -1.790 -1.424 -1.354) 2.658 1.917 ( -1.499 -4.159 0.000) 4.421 2.018 ( -0.013 1.309 -0.499) 1.401 2.047 ( 0.902 -1.409 -0.721) 1.822 2.147 ( -1.025 4.893 -0.132) 5.000 2.208 ( -2.465 -0.838 -0.245) 2.615 2.252 ( -1.856 0.281 0.276) 1.897 2.314 ( -1.217 -6.491 1.031) 6.685 2.638 ( -0.849 0.393 0.749) 1.199 2.657 ( 0.263 -1.612 0.155) 1.641 2.707 ( -1.044 0.827 0.144) 1.340 2.726 ( -1.058 -1.097 -0.683) 1.670 3.372 ( -1.726 -0.034 -0.271) 1.747 3.380 ( -1.951 -0.852 -0.305) 2.151 3.740 ( -0.200 0.985 -0.084) 1.009 3.748 ( -0.448 0.100 -0.150) 0.483 4.033 ( 3.161 1.557 0.250) 3.533 4.069 ( 2.650 -2.232 -0.038) 3.464 4.208 ( -2.661 0.355 -0.096) 2.687 4.219 ( -2.411 -0.714 0.178) 2.521 4.320 ( 0.474 2.502 -0.379) 2.575 4.364 ( 0.006 -2.064 0.121) 2.068 4.518 ( 0.236 0.287 0.125) 0.392 4.520 ( 0.091 0.209 0.230) 0.324 4.672 ( 0.889 1.668 0.723) 2.024 4.703 ( 0.855 -1.556 0.862) 1.973 4.983 ( -0.326 5.879 -0.284) 5.895 5.091 ( -0.293 -5.387 -0.367) 5.407 5.296 ( -0.031 5.872 -0.041) 5.872 5.386 ( 0.170 -3.560 -0.164) 3.568 5.504 ( 0.079 3.287 -0.360) 3.308 5.556 ( -0.177 -2.156 -0.139) 2.168 6.624 ( 0.090 0.868 0.553) 1.033 6.627 ( -0.065 0.530 -0.004) 0.534 6.726 ( -0.064 -0.645 -0.054) 0.651 6.731 ( -0.098 -0.786 0.025) 0.793 6.740 ( 0.138 1.527 -0.025) 1.533 6.782 ( -0.286 -2.459 -0.073) 2.477 7.518 ( 1.196 2.309 0.513) 2.651 7.558 ( 1.618 -1.796 0.330) 2.440 7.593 ( 0.749 1.093 -0.273) 1.353 7.622 ( 0.844 -1.943 -0.687) 2.227 7.807 ( -2.449 2.663 -2.185) 4.227 7.834 ( 0.493 2.914 3.700) 4.736 7.876 ( -1.532 -3.335 -3.644) 5.172 7.907 ( -1.994 -3.877 1.677) 4.671 8.000 ( -4.824 10.039 -0.043) 11.138 8.249 ( -2.247 -15.860 0.471) 16.026 9.785 ( 0.006 0.505 -0.090) 0.513 9.795 ( -0.043 -0.596 0.101) 0.607 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.000 -0.414 -0.000) 0.414 0.604 ( 0.000 0.527 -0.000) 0.527 0.629 ( -0.000 -0.909 0.000) 0.909 0.647 ( 0.000 -5.441 -0.000) 5.441 0.809 ( 0.000 0.742 0.000) 0.742 0.820 ( 0.000 -0.221 -0.000) 0.221 0.895 ( 0.000 4.034 0.000) 4.034 0.902 ( 0.000 6.634 -0.000) 6.634 0.996 ( 0.000 -6.266 -0.000) 6.266 1.049 ( 0.000 -7.354 0.000) 7.354 1.215 ( 0.000 7.707 -0.000) 7.707 1.283 ( 0.000 -0.700 -0.000) 0.700 1.291 ( 0.000 9.443 0.000) 9.443 1.390 ( 0.000 3.076 -0.000) 3.076 1.424 ( -0.000 -1.795 0.000) 1.795 1.461 ( 0.000 -4.774 0.000) 4.774 1.561 ( 0.000 -2.664 -0.000) 2.664 1.563 ( -0.000 1.210 0.000) 1.210 1.578 ( -0.000 4.137 0.000) 4.137 1.636 ( 0.000 -0.279 -0.000) 0.279 1.657 ( 0.000 -0.154 0.000) 0.154 1.767 ( 0.000 -9.303 -0.000) 9.303 1.879 ( 0.000 -1.423 -0.000) 1.423 1.903 ( 0.000 -4.920 0.000) 4.920 2.020 ( 0.000 2.009 0.000) 2.009 2.057 ( 0.000 -1.641 -0.000) 1.641 2.137 ( 0.000 4.088 0.000) 4.088 2.181 ( 0.000 -0.365 -0.000) 0.365 2.234 ( 0.000 0.519 -0.000) 0.519 2.302 ( 0.000 -6.762 -0.000) 6.762 2.629 ( 0.000 0.966 0.000) 0.966 2.662 ( 0.000 -2.405 -0.000) 2.405 2.697 ( 0.000 0.574 0.000) 0.574 2.713 ( -0.000 -1.103 -0.000) 1.103 3.353 ( 0.000 -0.301 -0.000) 0.301 3.360 ( 0.000 -0.952 0.000) 0.952 3.737 ( 0.000 0.847 -0.000) 0.847 3.744 ( 0.000 0.099 0.000) 0.099 4.075 ( 0.000 1.237 0.000) 1.237 4.093 ( 0.000 -0.798 -0.000) 0.798 4.179 ( 0.000 -0.050 0.000) 0.050 4.189 ( -0.000 -1.037 -0.000) 1.037 4.325 ( 0.000 2.318 -0.000) 2.318 4.364 ( 0.000 -1.745 0.000) 1.745 4.520 ( 0.000 0.325 -0.000) 0.325 4.521 ( 0.000 0.232 0.000) 0.232 4.681 ( 0.000 1.762 -0.000) 1.762 4.712 ( 0.000 -1.436 -0.000) 1.436 4.980 ( 0.000 5.809 0.000) 5.809 5.087 ( 0.000 -5.472 0.000) 5.472 5.295 ( 0.000 6.015 0.000) 6.015 5.388 ( 0.000 -3.602 -0.000) 3.602 5.505 ( 0.000 3.185 0.000) 3.185 5.555 ( 0.000 -2.036 0.000) 2.036 6.626 ( -0.074 0.659 -0.277) 0.718 6.626 ( 0.074 0.659 0.277) 0.718 6.726 ( 0.000 -0.636 0.000) 0.636 6.730 ( 0.000 -0.657 -0.000) 0.657 6.741 ( 0.000 1.245 -0.000) 1.245 6.780 ( 0.000 -2.273 -0.000) 2.273 7.532 ( 0.000 2.653 0.000) 2.653 7.576 ( 0.000 -1.843 0.000) 1.843 7.600 ( 0.000 1.238 -0.000) 1.238 7.631 ( 0.000 -1.913 -0.000) 1.913 7.779 ( 0.000 2.128 -0.000) 2.128 7.841 ( 0.000 -3.845 0.000) 3.845 7.852 ( 0.000 1.419 -0.000) 1.419 7.888 ( 0.000 -1.153 0.000) 1.153 7.955 ( 0.000 9.997 -0.000) 9.997 8.227 ( 0.000 -17.084 0.000) 17.084 9.785 ( 0.000 0.486 0.000) 0.486 9.795 ( 0.000 -0.553 -0.000) 0.553 ======================= Grid point 63 (21/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( -3.545 0.000 12.321) 12.821 0.251 ( -3.951 0.000 12.438) 13.051 0.455 ( 3.674 0.000 20.633) 20.957 0.620 ( 3.523 0.000 -1.303) 3.756 0.624 ( 2.565 0.000 -5.412) 5.989 0.717 ( 0.160 0.000 1.217) 1.228 0.779 ( -0.290 0.000 3.896) 3.907 0.817 ( 0.529 0.000 -4.021) 4.056 0.846 ( -0.104 0.000 4.368) 4.369 0.879 ( -0.714 0.000 0.321) 0.783 1.024 ( -0.270 0.000 -2.012) 2.030 1.147 ( 4.648 0.000 -1.672) 4.940 1.191 ( -3.613 0.000 -6.362) 7.316 1.239 ( 0.217 0.000 -1.971) 1.983 1.459 ( -3.178 0.000 1.671) 3.591 1.505 ( 0.564 0.000 0.006) 0.564 1.519 ( -1.265 0.000 -1.816) 2.213 1.548 ( 0.656 0.000 -0.161) 0.675 1.653 ( 0.659 0.000 -5.842) 5.879 1.665 ( 0.924 0.000 -4.557) 4.650 1.754 ( -0.524 0.000 4.844) 4.872 1.894 ( 0.820 0.000 1.132) 1.397 1.932 ( -1.701 0.000 1.333) 2.161 1.995 ( -1.256 0.000 0.092) 1.259 2.064 ( -2.550 0.000 1.531) 2.975 2.073 ( 8.087 0.000 0.846) 8.131 2.357 ( 0.396 0.000 0.499) 0.638 2.370 ( 0.094 0.000 0.301) 0.316 2.416 ( 1.389 0.000 0.595) 1.511 2.490 ( -2.419 0.000 -1.630) 2.917 2.590 ( -2.347 0.000 0.932) 2.525 2.652 ( 3.957 0.000 -1.688) 4.302 2.699 ( 0.782 0.000 1.165) 1.403 2.757 ( -3.046 0.000 -1.262) 3.297 3.470 ( 0.620 0.000 0.014) 0.620 3.478 ( -1.884 0.000 -0.506) 1.951 3.614 ( -0.012 0.000 0.736) 0.736 3.660 ( -1.417 0.000 -1.072) 1.777 3.935 ( 4.291 0.000 0.056) 4.292 3.947 ( -0.856 0.000 -0.422) 0.954 4.294 ( -0.177 0.000 0.659) 0.683 4.316 ( 0.070 0.000 -0.270) 0.278 4.465 ( 1.469 0.000 -0.105) 1.472 4.475 ( -3.194 0.000 -0.796) 3.291 4.538 ( -0.633 0.000 0.238) 0.677 4.548 ( -1.105 0.000 -0.045) 1.106 4.655 ( 0.110 0.000 0.341) 0.358 4.658 ( 0.500 0.000 0.223) 0.547 4.772 ( 0.660 0.000 5.178) 5.220 4.990 ( -0.456 0.000 -3.963) 3.989 5.270 ( -0.209 0.000 2.110) 2.120 5.368 ( -0.394 0.000 -2.064) 2.101 5.491 ( 0.055 0.000 -0.174) 0.183 5.520 ( 0.059 0.000 -1.160) 1.162 6.541 ( 0.460 0.000 1.219) 1.303 6.581 ( 0.181 0.000 -0.262) 0.318 6.765 ( 0.246 0.000 1.991) 2.006 6.790 ( -0.057 0.000 0.741) 0.743 6.840 ( -0.034 0.000 -0.704) 0.705 6.880 ( -0.215 0.000 -1.997) 2.008 7.502 ( 2.248 0.000 -0.273) 2.264 7.508 ( -3.137 0.000 -0.649) 3.203 7.655 ( 3.640 0.000 0.783) 3.724 7.678 ( -4.962 0.000 -0.612) 5.000 7.723 ( -0.220 0.000 1.598) 1.613 7.756 ( 1.772 0.000 1.314) 2.206 7.768 ( -2.552 0.000 -0.311) 2.571 7.825 ( 1.544 0.000 -1.278) 2.004 8.515 ( -1.844 0.000 0.269) 1.863 8.548 ( 3.589 0.000 -1.074) 3.746 9.805 ( -0.398 0.000 0.434) 0.589 9.820 ( 0.426 0.000 -0.188) 0.466 ======================= Grid point 64 (22/72) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 8.059 0.000 6.010) 10.053 0.354 ( 11.251 0.000 2.926) 11.625 0.558 ( 4.410 0.000 11.298) 12.128 0.666 ( 1.590 0.000 -3.673) 4.003 0.699 ( 3.644 0.000 6.448) 7.406 0.725 ( 0.680 0.000 0.845) 1.085 0.767 ( -1.170 0.000 5.682) 5.801 0.823 ( 0.658 0.000 -2.284) 2.377 0.846 ( -0.027 0.000 4.308) 4.308 0.883 ( 0.244 0.000 -1.446) 1.467 1.030 ( 1.652 0.000 -2.698) 3.164 1.144 ( -0.628 0.000 -4.338) 4.383 1.274 ( 7.744 0.000 -3.981) 8.708 1.320 ( 4.909 0.000 -5.477) 7.355 1.400 ( -2.704 0.000 0.065) 2.705 1.488 ( -1.123 0.000 -2.403) 2.653 1.533 ( -0.875 0.000 5.442) 5.512 1.547 ( -0.748 0.000 -0.978) 1.231 1.656 ( 1.181 0.000 -7.029) 7.128 1.685 ( 2.587 0.000 -4.975) 5.607 1.763 ( 0.643 0.000 3.100) 3.166 1.838 ( -5.712 0.000 6.096) 8.353 1.946 ( 2.672 0.000 -2.446) 3.623 1.970 ( -1.148 0.000 0.033) 1.149 2.031 ( -0.942 0.000 0.866) 1.279 2.113 ( -0.683 0.000 3.491) 3.557 2.347 ( -2.253 0.000 -0.250) 2.267 2.347 ( -1.349 0.000 0.707) 1.523 2.416 ( -1.602 0.000 2.486) 2.957 2.535 ( 3.396 0.000 -5.718) 6.650 2.576 ( 0.958 0.000 -1.091) 1.451 2.715 ( 0.106 0.000 -1.714) 1.717 2.716 ( 0.645 0.000 1.849) 1.958 2.760 ( 3.405 0.000 -3.638) 4.982 3.435 ( -1.399 0.000 0.049) 1.400 3.464 ( -1.217 0.000 -0.033) 1.218 3.639 ( 2.031 0.000 0.986) 2.258 3.670 ( 1.101 0.000 -0.914) 1.431 3.940 ( 0.345 0.000 -0.478) 0.590 4.077 ( 7.363 0.000 -7.720) 10.668 4.286 ( -0.675 0.000 0.356) 0.763 4.303 ( -1.503 0.000 -0.139) 1.510 4.373 ( -5.508 0.000 3.076) 6.309 4.476 ( -0.523 0.000 1.232) 1.338 4.517 ( -1.260 0.000 -0.648) 1.417 4.527 ( -0.832 0.000 1.567) 1.774 4.663 ( -0.281 0.000 0.428) 0.511 4.675 ( 1.776 0.000 -0.048) 1.777 4.788 ( 0.581 0.000 6.258) 6.285 4.980 ( -0.267 0.000 -4.660) 4.668 5.272 ( 0.228 0.000 2.481) 2.492 5.359 ( -0.438 0.000 -1.949) 1.998 5.488 ( -0.299 0.000 0.035) 0.301 5.521 ( 0.111 0.000 -1.392) 1.396 6.567 ( 1.385 0.000 -0.455) 1.458 6.586 ( 0.297 0.000 -0.099) 0.313 6.754 ( -1.385 0.000 2.062) 2.484 6.788 ( -0.077 0.000 0.567) 0.572 6.831 ( -2.455 0.000 0.507) 2.507 6.839 ( -0.011 0.000 -0.925) 0.925 7.464 ( -1.046 0.000 -2.273) 2.502 7.525 ( 0.271 0.000 1.499) 1.523 7.587 ( -0.915 0.000 -0.772) 1.197 7.671 ( -1.259 0.000 -0.316) 1.298 7.711 ( -0.841 0.000 0.658) 1.068 7.784 ( 1.542 0.000 -1.077) 1.881 7.828 ( 6.495 0.000 4.680) 8.006 7.887 ( 1.115 0.000 3.008) 3.208 8.426 ( -6.845 0.000 0.455) 6.860 8.780 ( 11.118 0.000 -15.663) 19.207 9.792 ( -0.886 0.000 0.186) 0.905 9.824 ( 0.021 0.000 -0.017) 0.027 ======================= Grid point 65 (23/72) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 7.247 0.000 0.390) 7.258 0.554 ( 7.466 0.000 -3.313) 8.168 0.629 ( 2.882 0.000 6.451) 7.066 0.673 ( -0.499 0.000 -1.194) 1.295 0.735 ( 0.185 0.000 4.654) 4.658 0.744 ( 1.048 0.000 2.183) 2.422 0.752 ( -0.217 0.000 5.408) 5.412 0.841 ( 0.281 0.000 3.231) 3.243 0.851 ( 0.425 0.000 3.070) 3.099 0.876 ( -0.779 0.000 -1.035) 1.295 1.108 ( 6.449 0.000 -5.750) 8.640 1.149 ( 1.000 0.000 -5.894) 5.978 1.347 ( -1.796 0.000 0.975) 2.044 1.421 ( 7.079 0.000 -2.723) 7.585 1.426 ( 3.152 0.000 -4.022) 5.110 1.469 ( -0.996 0.000 2.568) 2.754 1.478 ( -0.453 0.000 -1.757) 1.815 1.520 ( -1.672 0.000 -1.199) 2.058 1.696 ( -3.244 0.000 0.763) 3.332 1.718 ( 3.730 0.000 -5.622) 6.747 1.774 ( 1.217 0.000 3.586) 3.787 1.780 ( 0.922 0.000 3.924) 4.031 1.965 ( 0.569 0.000 -0.195) 0.601 2.001 ( 2.878 0.000 -2.935) 4.111 2.018 ( -0.647 0.000 2.672) 2.749 2.115 ( 0.351 0.000 0.707) 0.789 2.297 ( -2.504 0.000 -0.414) 2.538 2.311 ( -2.261 0.000 0.929) 2.445 2.365 ( -3.584 0.000 3.746) 5.184 2.576 ( 1.400 0.000 -5.017) 5.209 2.618 ( 3.183 0.000 -2.126) 3.828 2.712 ( -0.242 0.000 -0.998) 1.027 2.719 ( -0.469 0.000 2.174) 2.224 2.789 ( 0.085 0.000 -2.028) 2.030 3.418 ( -0.572 0.000 -0.060) 0.575 3.436 ( -1.317 0.000 0.002) 1.317 3.672 ( 1.190 0.000 0.092) 1.194 3.685 ( 0.541 0.000 -0.024) 0.542 3.965 ( 2.138 0.000 0.701) 2.250 4.170 ( 2.965 0.000 -7.391) 7.963 4.260 ( -2.838 0.000 -0.145) 2.842 4.269 ( -1.335 0.000 -0.691) 1.503 4.289 ( -3.147 0.000 4.652) 5.616 4.450 ( -1.864 0.000 0.664) 1.979 4.497 ( -0.826 0.000 -0.560) 0.998 4.513 ( -0.705 0.000 0.513) 0.872 4.650 ( -0.996 0.000 0.520) 1.124 4.710 ( 1.555 0.000 -0.944) 1.819 4.802 ( 0.447 0.000 6.559) 6.574 4.976 ( 0.162 0.000 -4.819) 4.822 5.280 ( 0.441 0.000 2.965) 2.998 5.351 ( -0.186 0.000 -1.365) 1.377 5.481 ( -0.463 0.000 0.345) 0.578 5.524 ( 0.226 0.000 -1.646) 1.662 6.585 ( 0.618 0.000 -0.337) 0.704 6.591 ( 0.269 0.000 0.142) 0.304 6.724 ( -1.554 0.000 1.877) 2.436 6.788 ( -0.023 0.000 0.105) 0.107 6.804 ( -0.713 0.000 0.184) 0.736 6.840 ( 0.119 0.000 -1.108) 1.114 7.463 ( 0.935 0.000 -3.203) 3.337 7.509 ( -1.615 0.000 2.660) 3.112 7.612 ( 2.398 0.000 -2.925) 3.783 7.652 ( -0.542 0.000 -0.586) 0.798 7.698 ( -0.530 0.000 -0.401) 0.664 7.801 ( 0.408 0.000 -1.517) 1.571 7.884 ( -1.087 0.000 5.574) 5.679 7.948 ( 4.257 0.000 2.708) 5.045 8.287 ( -6.361 0.000 6.016) 8.755 8.886 ( 2.177 0.000 -13.579) 13.752 9.776 ( -0.626 0.000 0.202) 0.657 9.821 ( -0.372 0.000 -0.038) 0.373 ======================= Grid point 66 (24/72) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.928 0.000 -2.263) 2.446 0.615 ( 0.354 0.000 -0.047) 0.357 0.663 ( -0.328 0.000 2.675) 2.695 0.681 ( 1.571 0.000 0.470) 1.640 0.734 ( -0.717 0.000 3.753) 3.821 0.737 ( -0.804 0.000 1.798) 1.970 0.790 ( 1.564 0.000 6.050) 6.248 0.827 ( -1.758 0.000 3.539) 3.952 0.870 ( 0.809 0.000 -2.152) 2.299 0.877 ( 2.728 0.000 -1.421) 3.076 1.163 ( 0.724 0.000 -7.422) 7.458 1.224 ( 4.082 0.000 -10.171) 10.959 1.331 ( 0.943 0.000 1.945) 2.161 1.380 ( -1.661 0.000 0.844) 1.863 1.432 ( -3.492 0.000 0.842) 3.592 1.494 ( -1.443 0.000 -3.062) 3.385 1.534 ( 4.484 0.000 -0.500) 4.512 1.602 ( 8.462 0.000 -0.743) 8.494 1.650 ( -0.871 0.000 5.689) 5.755 1.757 ( 0.124 0.000 -3.671) 3.673 1.803 ( 1.297 0.000 3.984) 4.190 1.819 ( 2.256 0.000 2.059) 3.055 1.983 ( 1.011 0.000 -0.638) 1.195 2.002 ( -0.888 0.000 3.193) 3.314 2.050 ( 1.969 0.000 -3.110) 3.681 2.117 ( -0.158 0.000 -1.557) 1.565 2.262 ( -0.966 0.000 -0.056) 0.967 2.269 ( -1.969 0.000 0.797) 2.125 2.297 ( -3.297 0.000 4.614) 5.671 2.585 ( -0.151 0.000 -6.140) 6.142 2.684 ( 3.455 0.000 -1.775) 3.884 2.703 ( -1.125 0.000 2.210) 2.480 2.706 ( -0.167 0.000 0.113) 0.202 2.775 ( -1.212 0.000 -0.118) 1.218 3.411 ( -0.117 0.000 0.385) 0.402 3.419 ( -0.471 0.000 0.268) 0.542 3.687 ( 0.513 0.000 -0.421) 0.664 3.692 ( 0.105 0.000 0.336) 0.352 4.013 ( 2.417 0.000 1.688) 2.948 4.195 ( 0.192 0.000 -3.740) 3.745 4.203 ( -2.637 0.000 -0.345) 2.659 4.219 ( -2.773 0.000 0.171) 2.779 4.275 ( 0.646 0.000 1.186) 1.351 4.415 ( -1.619 0.000 -0.409) 1.670 4.484 ( -0.448 0.000 -0.172) 0.480 4.502 ( -0.417 0.000 -0.327) 0.530 4.628 ( -1.151 0.000 0.572) 1.285 4.727 ( 0.295 0.000 -2.327) 2.345 4.812 ( 0.167 0.000 6.088) 6.091 4.980 ( 0.575 0.000 -4.317) 4.355 5.290 ( 0.383 0.000 3.277) 3.299 5.351 ( 0.238 0.000 -0.645) 0.687 5.473 ( -0.375 0.000 0.565) 0.678 5.528 ( 0.269 0.000 -1.822) 1.842 6.593 ( 0.275 0.000 -0.099) 0.292 6.595 ( 0.049 0.000 0.231) 0.237 6.702 ( -0.774 0.000 1.888) 2.040 6.787 ( -0.078 0.000 -0.661) 0.665 6.795 ( -0.291 0.000 0.308) 0.424 6.842 ( 0.151 0.000 -1.177) 1.187 7.477 ( -1.759 0.000 2.245) 2.852 7.491 ( 1.985 0.000 -3.249) 3.807 7.646 ( -0.134 0.000 -0.043) 0.141 7.650 ( 1.324 0.000 -2.764) 3.065 7.693 ( 0.238 0.000 -0.744) 0.781 7.795 ( -1.056 0.000 -3.905) 4.046 7.864 ( -1.091 0.000 5.064) 5.181 7.967 ( -1.330 0.000 -1.782) 2.223 8.233 ( 0.007 0.000 14.485) 14.485 8.890 ( -0.421 0.000 -11.504) 11.512 9.770 ( -0.042 0.000 0.465) 0.467 9.811 ( -0.537 0.000 -0.131) 0.553 ======================= Grid point 67 (25/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -2.102 0.000 -2.135) 2.997 0.598 ( -2.079 0.000 -0.718) 2.200 0.659 ( -4.260 0.000 -0.929) 4.360 0.660 ( -0.277 0.000 4.332) 4.341 0.724 ( -0.451 0.000 0.056) 0.455 0.742 ( 2.579 0.000 3.495) 4.344 0.792 ( -1.794 0.000 2.418) 3.010 0.800 ( -0.246 0.000 5.777) 5.782 0.897 ( 1.619 0.000 -0.951) 1.878 0.928 ( 0.990 0.000 -1.623) 1.901 1.171 ( 0.683 0.000 -8.312) 8.340 1.211 ( -2.964 0.000 -8.810) 9.295 1.378 ( -1.280 0.000 0.289) 1.313 1.381 ( 1.348 0.000 1.551) 2.056 1.412 ( 5.249 0.000 -0.626) 5.287 1.459 ( -1.683 0.000 -2.261) 2.818 1.607 ( 3.295 0.000 2.500) 4.136 1.632 ( -2.307 0.000 3.268) 4.000 1.688 ( -3.566 0.000 -0.614) 3.619 1.761 ( 3.875 0.000 -1.217) 4.062 1.829 ( 0.902 0.000 3.212) 3.337 1.856 ( 1.346 0.000 2.664) 2.984 1.988 ( -0.706 0.000 3.089) 3.169 1.992 ( -0.250 0.000 -1.060) 1.089 2.069 ( 0.174 0.000 -3.250) 3.254 2.110 ( -0.185 0.000 -1.999) 2.008 2.241 ( -0.921 0.000 0.074) 0.924 2.254 ( -0.433 0.000 1.303) 1.373 2.268 ( 0.861 0.000 4.438) 4.520 2.570 ( -0.652 0.000 -6.798) 6.829 2.685 ( -0.755 0.000 1.652) 1.816 2.701 ( -0.915 0.000 0.678) 1.139 2.739 ( 2.037 0.000 -0.218) 2.049 2.758 ( 0.165 0.000 -0.354) 0.390 3.414 ( 0.302 0.000 0.611) 0.682 3.417 ( 0.140 0.000 0.392) 0.416 3.688 ( -0.456 0.000 0.152) 0.480 3.696 ( 0.370 0.000 -0.203) 0.422 4.039 ( -0.341 0.000 2.187) 2.214 4.158 ( -2.878 0.000 -0.091) 2.880 4.179 ( 0.639 0.000 -0.259) 0.689 4.206 ( 0.863 0.000 -2.754) 2.886 4.301 ( 1.877 0.000 0.702) 2.004 4.392 ( -0.720 0.000 -1.252) 1.444 4.481 ( 0.211 0.000 0.026) 0.213 4.496 ( -0.133 0.000 -0.655) 0.669 4.612 ( -0.426 0.000 0.964) 1.054 4.721 ( -0.587 0.000 -3.176) 3.230 4.813 ( -0.420 0.000 5.313) 5.329 4.991 ( 0.662 0.000 -3.610) 3.670 5.297 ( 0.098 0.000 3.202) 3.204 5.359 ( 0.537 0.000 -0.175) 0.565 5.468 ( -0.085 0.000 0.550) 0.556 5.531 ( 0.165 0.000 -1.814) 1.822 6.593 ( -0.249 0.000 0.180) 0.307 6.596 ( -0.043 0.000 0.033) 0.054 6.696 ( 0.033 0.000 2.010) 2.011 6.784 ( -0.144 0.000 -1.446) 1.453 6.792 ( -0.115 0.000 0.792) 0.800 6.843 ( 0.080 0.000 -1.164) 1.166 7.446 ( -1.436 0.000 1.146) 1.837 7.531 ( 2.198 0.000 -2.664) 3.454 7.643 ( -0.221 0.000 0.870) 0.898 7.656 ( -0.261 0.000 -2.081) 2.097 7.710 ( 1.395 0.000 -0.506) 1.484 7.751 ( -2.894 0.000 -5.719) 6.410 7.851 ( -0.571 0.000 4.233) 4.272 7.960 ( 1.320 0.000 -1.285) 1.842 8.261 ( 1.253 0.000 16.076) 16.125 8.872 ( -0.529 0.000 -11.540) 11.553 9.774 ( 0.337 0.000 0.784) 0.854 9.802 ( -0.371 0.000 -0.354) 0.513 ======================= Grid point 68 (26/72) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -1.259 0.000 0.021) 1.259 0.506 ( -7.221 0.000 -2.523) 7.649 0.592 ( -2.012 0.000 0.465) 2.065 0.656 ( -0.273 0.000 3.313) 3.324 0.719 ( -0.167 0.000 -0.146) 0.222 0.761 ( -1.696 0.000 2.553) 3.065 0.799 ( -0.286 0.000 6.092) 6.098 0.811 ( 3.773 0.000 0.634) 3.826 0.887 ( -4.536 0.000 0.488) 4.562 0.919 ( 0.354 0.000 2.664) 2.687 1.137 ( -3.998 0.000 -8.011) 8.953 1.175 ( -0.247 0.000 -7.675) 7.679 1.396 ( 2.792 0.000 -1.819) 3.332 1.410 ( 1.278 0.000 1.675) 2.107 1.436 ( -0.307 0.000 -1.880) 1.905 1.492 ( 1.636 0.000 0.290) 1.661 1.554 ( -5.442 0.000 0.459) 5.461 1.570 ( -5.947 0.000 -1.210) 6.068 1.666 ( 2.473 0.000 2.014) 3.190 1.809 ( -0.094 0.000 4.874) 4.875 1.835 ( -0.052 0.000 -2.192) 2.193 1.872 ( 0.187 0.000 2.495) 2.502 1.970 ( -1.748 0.000 -1.613) 2.379 1.978 ( -0.614 0.000 1.082) 1.245 2.065 ( 0.073 0.000 -0.977) 0.979 2.108 ( -0.324 0.000 -1.679) 1.709 2.238 ( 0.876 0.000 -0.166) 0.891 2.266 ( 1.385 0.000 3.122) 3.415 2.305 ( 2.247 0.000 2.802) 3.592 2.560 ( 0.048 0.000 -6.004) 6.004 2.670 ( -1.883 0.000 -1.130) 2.196 2.677 ( -0.199 0.000 0.923) 0.944 2.756 ( -0.428 0.000 1.326) 1.393 2.783 ( 1.956 0.000 -1.111) 2.249 3.423 ( 0.511 0.000 0.176) 0.540 3.423 ( 0.692 0.000 0.474) 0.839 3.678 ( -0.378 0.000 -0.105) 0.392 3.697 ( -0.425 0.000 0.033) 0.426 4.014 ( -1.779 0.000 2.350) 2.947 4.103 ( -2.812 0.000 -2.328) 3.651 4.217 ( 2.642 0.000 0.135) 2.645 4.232 ( 1.858 0.000 -1.411) 2.333 4.347 ( 2.707 0.000 1.267) 2.989 4.388 ( 0.369 0.000 -1.744) 1.783 4.493 ( 0.940 0.000 0.121) 0.948 4.496 ( 0.117 0.000 -0.472) 0.486 4.616 ( 0.804 0.000 1.583) 1.775 4.705 ( -0.854 0.000 -2.761) 2.890 4.801 ( -1.035 0.000 4.608) 4.723 5.000 ( 0.439 0.000 -3.116) 3.146 5.297 ( -0.330 0.000 2.781) 2.801 5.370 ( 0.536 0.000 -0.222) 0.580 5.470 ( 0.266 0.000 0.315) 0.413 5.531 ( -0.039 0.000 -1.653) 1.653 6.587 ( -0.335 0.000 0.110) 0.352 6.591 ( -0.427 0.000 0.046) 0.429 6.704 ( 0.591 0.000 1.979) 2.066 6.782 ( 0.119 0.000 -1.368) 1.373 6.791 ( -0.040 0.000 0.817) 0.818 6.843 ( -0.014 0.000 -1.074) 1.074 7.425 ( -0.741 0.000 -0.141) 0.754 7.562 ( 0.880 0.000 -1.115) 1.420 7.643 ( 0.327 0.000 1.092) 1.140 7.646 ( -0.543 0.000 -1.868) 1.945 7.696 ( -2.220 0.000 -5.354) 5.796 7.739 ( 1.462 0.000 0.353) 1.504 7.847 ( -0.035 0.000 4.512) 4.512 7.997 ( 1.443 0.000 -1.797) 2.305 8.300 ( 2.388 0.000 15.283) 15.468 8.859 ( -0.195 0.000 -13.188) 13.190 9.783 ( 0.543 0.000 1.006) 1.144 9.798 ( -0.047 0.000 -0.668) 0.670 ======================= Grid point 69 (27/72) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -6.506 0.000 4.081) 7.680 0.482 ( -1.643 0.000 0.501) 1.718 0.567 ( -0.517 0.000 -2.509) 2.561 0.640 ( -2.930 0.000 2.601) 3.918 0.708 ( -0.665 0.000 2.635) 2.717 0.711 ( -4.788 0.000 4.290) 6.429 0.779 ( -1.355 0.000 4.521) 4.719 0.831 ( -0.204 0.000 1.528) 1.541 0.862 ( 0.366 0.000 -0.320) 0.486 0.903 ( -1.666 0.000 3.225) 3.630 1.062 ( -2.573 0.000 -5.958) 6.490 1.140 ( -2.648 0.000 -5.041) 5.694 1.397 ( -3.927 0.000 0.343) 3.942 1.408 ( -4.650 0.000 -2.725) 5.389 1.450 ( 0.021 0.000 2.243) 2.243 1.467 ( 3.478 0.000 -3.639) 5.034 1.478 ( 0.548 0.000 -1.178) 1.299 1.556 ( 0.684 0.000 -1.616) 1.755 1.692 ( -0.037 0.000 0.558) 0.560 1.764 ( -3.994 0.000 1.226) 4.177 1.827 ( -1.344 0.000 -0.027) 1.344 1.874 ( 0.151 0.000 1.588) 1.596 1.938 ( -0.948 0.000 -1.444) 1.727 1.960 ( -1.057 0.000 -1.317) 1.689 2.082 ( -2.294 0.000 -0.383) 2.326 2.082 ( 1.468 0.000 2.653) 3.033 2.275 ( 2.700 0.000 -0.287) 2.716 2.303 ( 2.043 0.000 2.823) 3.485 2.347 ( 1.881 0.000 1.422) 2.357 2.560 ( 0.067 0.000 -4.512) 4.513 2.639 ( -1.125 0.000 -3.363) 3.546 2.674 ( -0.323 0.000 0.327) 0.460 2.727 ( -2.412 0.000 2.232) 3.286 2.816 ( 1.239 0.000 -2.421) 2.719 3.436 ( 0.791 0.000 -0.383) 0.879 3.442 ( 1.184 0.000 0.256) 1.211 3.675 ( -1.812 0.000 0.310) 1.838 3.678 ( 0.335 0.000 -0.191) 0.385 3.985 ( -1.229 0.000 2.201) 2.521 4.045 ( -3.111 0.000 -4.555) 5.516 4.266 ( 2.331 0.000 0.005) 2.331 4.267 ( 1.652 0.000 -0.259) 1.672 4.402 ( 1.235 0.000 -1.709) 2.109 4.407 ( 3.489 0.000 1.842) 3.945 4.501 ( 0.495 0.000 0.112) 0.507 4.515 ( 1.276 0.000 0.229) 1.296 4.641 ( 1.374 0.000 1.636) 2.136 4.686 ( -0.984 0.000 -1.441) 1.744 4.781 ( -1.214 0.000 4.206) 4.378 5.003 ( 0.086 0.000 -2.957) 2.958 5.288 ( -0.646 0.000 2.295) 2.385 5.377 ( 0.225 0.000 -0.787) 0.818 5.478 ( 0.471 0.000 0.014) 0.471 5.528 ( -0.211 0.000 -1.410) 1.426 6.579 ( -0.882 0.000 -0.114) 0.890 6.581 ( -0.206 0.000 -0.008) 0.207 6.721 ( 1.077 0.000 1.808) 2.104 6.788 ( 0.291 0.000 0.286) 0.408 6.794 ( 0.728 0.000 -0.016) 0.728 6.842 ( -0.045 0.000 -0.937) 0.938 7.421 ( 0.453 0.000 -1.156) 1.241 7.565 ( -0.251 0.000 0.510) 0.568 7.636 ( -0.284 0.000 -1.321) 1.351 7.640 ( -1.421 0.000 -2.323) 2.723 7.679 ( 1.224 0.000 -1.685) 2.083 7.758 ( 0.253 0.000 1.089) 1.118 7.858 ( 0.853 0.000 5.465) 5.531 7.975 ( -3.945 0.000 1.444) 4.201 8.387 ( 5.551 0.000 9.228) 10.769 8.836 ( -1.975 0.000 -16.684) 16.801 9.795 ( 0.617 0.000 1.004) 1.179 9.800 ( 0.322 0.000 -0.821) 0.881 ======================= Grid point 70 (28/72) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( -0.689 0.000 14.253) 14.270 0.386 ( -8.457 0.000 7.003) 10.980 0.540 ( -11.000 0.000 10.424) 15.155 0.576 ( 0.623 0.000 -2.076) 2.168 0.594 ( 0.100 0.000 -3.194) 3.196 0.712 ( 0.339 0.000 2.430) 2.453 0.777 ( 0.224 0.000 2.766) 2.775 0.829 ( -1.447 0.000 -2.545) 2.927 0.840 ( 0.484 0.000 3.740) 3.771 0.897 ( -0.380 0.000 0.192) 0.426 1.034 ( -0.643 0.000 -2.991) 3.059 1.102 ( -0.090 0.000 -3.145) 3.147 1.292 ( -5.970 0.000 -4.617) 7.547 1.327 ( -4.259 0.000 -2.563) 4.971 1.469 ( 1.183 0.000 2.610) 2.865 1.513 ( 1.780 0.000 -1.792) 2.526 1.523 ( 2.168 0.000 -1.894) 2.878 1.546 ( -1.901 0.000 -2.787) 3.373 1.670 ( -1.682 0.000 -2.255) 2.813 1.674 ( -3.971 0.000 -3.771) 5.477 1.786 ( -2.472 0.000 3.337) 4.153 1.880 ( 0.356 0.000 0.523) 0.633 1.947 ( -0.294 0.000 -0.405) 0.501 1.949 ( 2.612 0.000 1.300) 2.918 2.033 ( -2.405 0.000 0.754) 2.521 2.100 ( -0.553 0.000 4.055) 4.093 2.328 ( 2.411 0.000 0.095) 2.413 2.344 ( 2.110 0.000 1.369) 2.515 2.381 ( 1.788 0.000 -0.086) 1.790 2.551 ( -1.228 0.000 -3.861) 4.052 2.623 ( -0.159 0.000 -3.687) 3.691 2.647 ( -2.906 0.000 1.714) 3.374 2.692 ( -0.461 0.000 0.898) 1.010 2.815 ( -1.540 0.000 -3.679) 3.988 3.452 ( 0.956 0.000 -0.606) 1.132 3.469 ( 1.574 0.000 0.097) 1.577 3.636 ( -1.927 0.000 0.647) 2.033 3.686 ( 0.146 0.000 -0.859) 0.871 3.966 ( -0.989 0.000 0.954) 1.374 3.969 ( -4.575 0.000 -4.435) 6.372 4.290 ( 0.632 0.000 0.492) 0.801 4.302 ( 1.354 0.000 -0.238) 1.375 4.431 ( 1.795 0.000 -1.176) 2.146 4.476 ( 2.695 0.000 1.433) 3.053 4.520 ( 1.985 0.000 0.152) 1.991 4.536 ( 0.746 0.000 0.348) 0.823 4.660 ( 0.199 0.000 0.506) 0.544 4.666 ( -0.997 0.000 -0.103) 1.003 4.766 ( -0.449 0.000 4.373) 4.396 4.999 ( -0.283 0.000 -3.246) 3.258 5.277 ( -0.597 0.000 2.032) 2.118 5.376 ( -0.247 0.000 -1.604) 1.623 5.487 ( 0.386 0.000 -0.180) 0.426 5.523 ( -0.213 0.000 -1.170) 1.189 6.557 ( -1.381 0.000 0.075) 1.383 6.579 ( -0.010 0.000 -0.186) 0.186 6.746 ( 1.305 0.000 1.769) 2.198 6.790 ( -0.011 0.000 0.784) 0.784 6.830 ( 3.045 0.000 0.532) 3.091 6.841 ( -0.012 0.000 -0.780) 0.780 7.446 ( 2.447 0.000 -1.275) 2.759 7.558 ( -1.140 0.000 1.122) 1.599 7.612 ( -0.221 0.000 -2.560) 2.569 7.642 ( 1.426 0.000 0.189) 1.438 7.715 ( 2.173 0.000 -0.001) 2.173 7.750 ( -1.000 0.000 1.427) 1.742 7.867 ( -6.433 0.000 2.353) 6.850 7.871 ( -0.664 0.000 4.038) 4.092 8.491 ( 3.898 0.000 3.351) 5.141 8.719 ( -10.256 0.000 -18.957) 21.554 9.805 ( 0.308 0.000 0.763) 0.823 9.809 ( 0.639 0.000 -0.559) 0.849 ======================= Grid point 71 (29/72) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 9.398 8.911 4.273) 13.637 0.386 ( 1.746 4.759 12.718) 13.691 0.575 ( -0.283 0.940 -3.471) 3.607 0.609 ( -3.043 12.752 8.200) 15.463 0.737 ( 1.390 7.650 0.145) 7.777 0.752 ( 0.057 2.575 3.001) 3.954 0.769 ( -1.054 -1.668 2.015) 2.820 0.811 ( 1.001 0.169 -3.480) 3.625 0.854 ( 0.309 0.825 2.568) 2.715 0.894 ( -0.943 2.369 2.291) 3.427 0.979 ( 0.105 -3.993 -4.732) 6.193 1.156 ( 3.218 -0.042 -0.192) 3.224 1.214 ( -1.829 1.650 -5.395) 5.931 1.228 ( -2.021 -0.648 -2.025) 2.933 1.398 ( -1.032 -3.485 1.423) 3.903 1.462 ( -0.492 -2.772 -0.415) 2.846 1.495 ( 0.264 -1.968 2.857) 3.479 1.555 ( -1.218 -0.561 0.781) 1.552 1.648 ( 1.866 -3.156 -3.161) 4.841 1.680 ( -1.289 -4.384 5.010) 6.781 1.728 ( -0.078 5.829 -7.792) 9.731 1.871 ( 0.642 -2.513 -2.635) 3.697 1.969 ( 0.484 1.799 2.351) 3.000 1.999 ( -0.606 0.551 0.518) 0.969 2.083 ( -3.173 2.263 2.047) 4.402 2.112 ( 2.851 1.743 -0.690) 3.412 2.326 ( 0.384 -4.800 1.812) 5.145 2.364 ( 0.366 0.743 0.015) 0.828 2.399 ( 0.358 -0.901 0.103) 0.975 2.468 ( 0.474 -1.689 -2.241) 2.846 2.624 ( -2.033 2.573 0.355) 3.299 2.662 ( 2.329 1.064 -0.984) 2.743 2.704 ( 0.555 0.446 0.963) 1.198 2.739 ( -1.990 -1.113 0.077) 2.281 3.458 ( -1.193 -0.615 0.175) 1.354 3.464 ( 0.595 -0.604 -0.117) 0.856 3.672 ( 1.564 1.998 -0.887) 2.688 3.693 ( -2.991 2.976 -3.321) 5.369 3.921 ( 2.194 -0.912 0.433) 2.415 3.957 ( 0.656 0.186 -2.206) 2.310 4.286 ( -0.061 -0.992 0.957) 1.380 4.308 ( -0.291 -0.542 -0.209) 0.650 4.389 ( -1.014 -3.047 4.822) 5.793 4.482 ( -0.350 -0.587 -1.246) 1.421 4.522 ( 1.109 -1.083 0.781) 1.736 4.539 ( -0.622 -0.698 0.246) 0.967 4.643 ( 0.597 -1.131 0.502) 1.374 4.653 ( 0.331 -0.340 0.355) 0.592 4.802 ( -0.331 3.473 4.618) 5.787 5.034 ( -0.350 3.560 -5.158) 6.277 5.263 ( -0.166 -0.424 2.733) 2.771 5.371 ( -0.380 0.533 -2.524) 2.608 5.481 ( -0.120 -0.505 1.483) 1.571 5.554 ( -0.126 2.311 -1.709) 2.877 6.554 ( 0.542 1.345 1.073) 1.804 6.593 ( 0.169 0.933 -0.742) 1.204 6.739 ( 0.081 -1.863 1.541) 2.419 6.777 ( 0.027 -1.410 0.269) 1.436 6.805 ( 0.041 -1.180 1.159) 1.654 6.906 ( 0.161 -0.420 -3.717) 3.744 7.459 ( 1.520 -1.071 -0.746) 2.004 7.530 ( -2.059 -1.582 -3.683) 4.506 7.634 ( 3.471 -0.161 2.122) 4.072 7.655 ( -2.960 -0.702 1.737) 3.503 7.697 ( -1.764 -1.021 1.618) 2.602 7.788 ( 3.273 -0.055 -0.197) 3.279 7.842 ( -2.802 2.209 0.760) 3.648 7.903 ( 0.975 8.796 -2.141) 9.105 8.451 ( -1.858 -5.813 1.133) 6.207 8.523 ( 2.031 -1.927 -2.088) 3.492 9.804 ( -0.382 -0.121 0.429) 0.588 9.819 ( 0.410 -0.115 -0.207) 0.473 ======================= Grid point 72 (30/72) ======================= q-point: ( 0.12 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 1.467 6.965 8.989) 11.466 0.506 ( 9.336 6.141 1.783) 11.316 0.604 ( 3.479 5.849 4.072) 7.930 0.630 ( 2.217 -0.459 -2.278) 3.212 0.738 ( -0.499 3.698 3.257) 4.953 0.750 ( -0.886 -1.860 3.037) 3.670 0.782 ( 1.971 4.341 1.938) 5.146 0.824 ( 0.667 1.044 -2.063) 2.406 0.868 ( 0.734 2.530 3.761) 4.592 0.890 ( 0.198 1.260 0.251) 1.300 0.983 ( 0.847 -3.712 -5.279) 6.509 1.160 ( 0.077 0.389 -0.665) 0.774 1.273 ( 5.036 -1.424 -4.261) 6.749 1.303 ( 7.621 0.028 -2.514) 8.025 1.378 ( -1.167 -0.860 1.458) 2.056 1.460 ( 0.237 -2.613 -2.025) 3.314 1.493 ( -1.035 -2.047 2.427) 3.340 1.551 ( 0.612 -1.294 1.930) 2.403 1.652 ( 0.205 -1.525 -1.905) 2.449 1.673 ( -1.114 -4.523 1.715) 4.964 1.723 ( 0.384 3.469 -6.191) 7.108 1.886 ( 0.797 -3.128 -1.732) 3.663 1.951 ( -3.172 6.252 3.295) 7.747 1.993 ( 0.430 0.580 -0.543) 0.903 2.032 ( -0.857 -0.002 0.482) 0.984 2.105 ( -1.687 -0.808 1.844) 2.626 2.313 ( -1.819 -4.186 1.738) 4.884 2.350 ( -1.826 0.026 0.301) 1.850 2.387 ( -1.648 -1.943 0.984) 2.731 2.515 ( 2.623 -1.852 -3.586) 4.814 2.605 ( 0.417 2.659 -1.112) 2.912 2.699 ( 0.485 -1.236 -1.487) 1.994 2.716 ( 0.770 -0.299 0.423) 0.928 2.738 ( 1.744 -0.589 0.501) 1.907 3.429 ( -1.350 -0.399 -0.314) 1.442 3.465 ( -0.907 -0.031 -0.092) 0.912 3.649 ( 0.418 0.765 -0.351) 0.940 3.709 ( 0.693 2.988 -0.604) 3.126 3.944 ( 0.478 0.219 -0.890) 1.033 4.041 ( 6.155 -3.493 -5.311) 8.849 4.278 ( -1.063 -1.603 1.514) 2.448 4.291 ( -1.217 0.081 -0.140) 1.227 4.352 ( -2.755 -0.475 4.378) 5.195 4.468 ( -1.130 -1.214 -0.630) 1.775 4.517 ( -0.921 0.170 -0.464) 1.045 4.521 ( -0.777 -0.499 1.189) 1.506 4.659 ( 0.319 -0.556 0.777) 1.007 4.685 ( 2.342 0.152 -0.315) 2.368 4.804 ( 0.221 2.589 5.183) 5.798 5.022 ( -0.490 3.489 -5.388) 6.438 5.266 ( 0.274 -0.295 3.100) 3.126 5.365 ( -0.143 0.775 -2.356) 2.484 5.477 ( -0.328 -0.606 1.531) 1.679 5.550 ( -0.118 2.091 -1.801) 2.762 6.573 ( 1.035 0.907 0.536) 1.477 6.597 ( 0.208 0.801 -0.607) 1.027 6.733 ( -0.708 -1.540 1.623) 2.347 6.777 ( -0.008 -1.219 0.136) 1.226 6.802 ( -0.408 -1.082 0.846) 1.432 6.874 ( -2.183 0.550 -2.249) 3.182 7.463 ( -0.778 0.110 -1.761) 1.928 7.519 ( 1.315 -1.129 -1.379) 2.215 7.589 ( -1.815 0.271 0.429) 1.884 7.661 ( -0.672 -2.263 1.142) 2.622 7.709 ( 1.141 2.167 0.606) 2.523 7.800 ( 0.774 1.116 1.379) 1.936 7.880 ( 2.236 -0.213 2.233) 3.167 7.915 ( 0.767 6.303 -0.102) 6.350 8.372 ( -6.060 -5.039 1.253) 7.981 8.661 ( 8.611 -9.214 -8.241) 15.065 9.791 ( -0.861 -0.079 0.186) 0.884 9.823 ( -0.034 -0.177 -0.001) 0.180 ======================= Grid point 73 (31/72) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 7.068 1.801 3.857) 8.251 0.615 ( 2.136 -3.038 4.354) 5.723 0.642 ( -0.584 1.645 -2.003) 2.657 0.684 ( 3.774 4.788 -2.216) 6.487 0.722 ( -1.031 0.419 4.984) 5.107 0.758 ( 1.261 2.417 1.095) 2.938 0.806 ( 0.106 2.148 1.257) 2.491 0.842 ( 0.308 2.932 -0.220) 2.956 0.882 ( 0.414 0.801 -1.447) 1.705 0.901 ( 1.530 4.675 6.083) 7.823 1.019 ( 3.263 -5.747 -8.993) 11.160 1.184 ( 2.526 0.791 -1.426) 3.007 1.347 ( -1.061 -1.011 -0.461) 1.537 1.378 ( 2.783 -0.617 0.201) 2.857 1.424 ( 4.766 -1.367 0.338) 4.970 1.470 ( 0.598 -0.570 -2.678) 2.802 1.497 ( 2.294 2.315 -0.124) 3.262 1.534 ( -0.953 -0.040 0.715) 1.192 1.628 ( -2.686 -4.481 2.520) 5.800 1.694 ( 3.060 -2.360 -2.913) 4.839 1.738 ( 1.084 -0.706 -1.371) 1.885 1.872 ( -1.740 3.461 1.937) 4.331 1.928 ( 1.307 -1.333 -1.359) 2.309 2.011 ( 0.781 -0.358 0.611) 1.054 2.027 ( 0.163 1.062 0.093) 1.079 2.092 ( 0.051 -2.502 0.186) 2.509 2.270 ( -2.394 -3.502 2.123) 4.743 2.301 ( -2.971 -0.956 0.538) 3.167 2.341 ( -3.109 -1.689 1.848) 3.992 2.543 ( 0.662 -3.177 -3.653) 4.887 2.636 ( 2.584 1.483 -2.002) 3.590 2.698 ( -0.325 -0.970 -0.541) 1.157 2.717 ( -0.608 -0.576 0.377) 0.918 2.766 ( 0.586 -1.605 0.211) 1.722 3.408 ( -0.751 -0.704 -0.174) 1.044 3.438 ( -1.519 -0.028 0.024) 1.520 3.676 ( 1.625 0.532 -0.159) 1.718 3.710 ( -0.371 2.045 0.009) 2.078 3.965 ( 1.886 -0.039 -0.069) 1.887 4.130 ( 3.144 -3.898 -5.493) 7.434 4.241 ( -2.546 -0.753 0.944) 2.817 4.271 ( -0.901 -0.112 -0.091) 0.913 4.298 ( -2.820 0.865 3.742) 4.765 4.441 ( -1.505 -1.049 -0.293) 1.858 4.501 ( -0.645 0.463 -0.112) 0.802 4.511 ( -0.456 -0.085 -0.068) 0.469 4.657 ( -0.520 0.388 0.676) 0.936 4.719 ( 1.127 0.490 -0.880) 1.511 4.815 ( 0.619 2.065 5.203) 5.632 5.012 ( -0.173 3.131 -5.333) 6.187 5.275 ( 0.431 -0.300 3.576) 3.614 5.363 ( 0.125 1.227 -1.808) 2.189 5.472 ( -0.311 -0.430 1.542) 1.631 5.548 ( -0.002 1.769 -1.852) 2.561 6.589 ( 0.619 0.631 0.244) 0.917 6.600 ( 0.086 0.625 -0.204) 0.663 6.718 ( -0.864 -0.481 1.590) 1.872 6.777 ( 0.005 -1.106 -0.207) 1.125 6.793 ( -0.465 -0.944 0.476) 1.155 6.844 ( -0.815 -0.048 -1.424) 1.641 7.462 ( 0.736 0.254 -1.582) 1.763 7.526 ( -0.744 1.109 0.188) 1.348 7.594 ( 1.608 -1.602 -1.350) 2.641 7.655 ( 0.182 -1.015 -1.437) 1.769 7.705 ( -0.679 2.405 1.005) 2.694 7.812 ( -0.628 0.649 -0.474) 1.020 7.889 ( -0.776 0.295 2.626) 2.754 7.950 ( 1.916 0.296 1.922) 2.730 8.249 ( -5.784 -3.739 5.982) 9.123 8.765 ( 2.783 -11.300 -10.217) 15.486 9.776 ( -0.547 0.025 0.188) 0.579 9.819 ( -0.319 -0.200 -0.014) 0.377 ======================= Grid point 74 (32/72) ======================= q-point: ( 0.38 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 2.291 1.769 -1.989) 3.512 0.615 ( -0.655 -0.976 0.405) 1.243 0.652 ( 2.440 -2.131 1.225) 3.463 0.704 ( -1.019 -0.295 4.035) 4.172 0.732 ( 1.087 4.676 0.602) 4.838 0.782 ( 0.846 2.810 -0.994) 3.098 0.790 ( -1.551 2.840 -1.210) 3.455 0.832 ( 0.200 -0.840 -0.077) 0.867 0.897 ( 0.451 4.499 5.990) 7.505 0.926 ( 0.186 3.829 0.831) 3.922 1.074 ( 2.408 -6.831 -10.794) 12.999 1.250 ( 3.700 0.135 -4.364) 5.723 1.331 ( -0.376 -0.417 0.712) 0.906 1.369 ( -0.503 0.728 0.918) 1.275 1.427 ( -3.009 -0.424 0.160) 3.043 1.491 ( -1.955 -0.245 -2.174) 2.934 1.546 ( 2.212 -0.248 0.913) 2.406 1.592 ( 7.262 -0.753 0.078) 7.302 1.630 ( 2.385 -1.102 4.714) 5.397 1.724 ( -0.191 -3.375 -0.603) 3.433 1.757 ( 0.679 -2.652 0.765) 2.843 1.865 ( 0.699 2.117 0.871) 2.394 1.959 ( 1.556 -1.763 -1.591) 2.839 2.009 ( -0.575 0.105 2.186) 2.263 2.041 ( 0.801 -1.193 -2.073) 2.522 2.095 ( 0.146 -2.223 -1.583) 2.733 2.236 ( -1.029 -3.201 3.597) 4.924 2.247 ( -2.325 -1.888 0.680) 3.071 2.279 ( -3.009 -1.048 1.589) 3.560 2.541 ( -0.495 -4.337 -4.913) 6.572 2.682 ( 0.093 -0.789 0.488) 0.933 2.692 ( 1.028 0.055 -0.787) 1.296 2.706 ( 0.381 -0.585 -0.025) 0.699 2.761 ( -0.898 -1.319 0.497) 1.671 3.400 ( -0.073 -0.950 0.317) 1.004 3.415 ( -0.837 -0.592 0.299) 1.068 3.697 ( 0.426 0.704 0.071) 0.826 3.703 ( -0.109 1.349 -0.352) 1.398 4.012 ( 2.608 -0.077 0.981) 2.787 4.153 ( -0.632 -3.144 -2.656) 4.164 4.197 ( -1.313 -0.122 -0.885) 1.588 4.238 ( -2.451 0.557 -0.241) 2.525 4.275 ( 0.400 0.336 2.518) 2.571 4.413 ( -1.293 -0.271 -0.568) 1.438 4.492 ( -0.404 0.729 -0.130) 0.844 4.503 ( -0.270 0.137 -0.494) 0.580 4.642 ( -0.970 1.085 0.592) 1.571 4.728 ( -0.042 0.089 -1.823) 1.826 4.830 ( 0.559 2.119 4.729) 5.212 5.010 ( 0.258 2.708 -4.930) 5.631 5.285 ( 0.321 -0.419 3.878) 3.913 5.367 ( 0.356 1.551 -1.191) 1.988 5.468 ( -0.205 -0.099 1.587) 1.603 5.548 ( 0.133 1.525 -1.804) 2.366 6.598 ( 0.301 0.540 0.142) 0.635 6.600 ( -0.096 0.413 0.055) 0.428 6.705 ( -0.457 0.344 1.534) 1.637 6.776 ( -0.043 -1.070 -0.789) 1.330 6.786 ( -0.293 -0.920 0.556) 1.114 6.836 ( -0.109 -0.692 -1.209) 1.397 7.475 ( -0.018 0.361 0.758) 0.840 7.513 ( 0.197 1.687 -2.193) 2.774 7.618 ( 0.837 -1.538 -0.380) 1.792 7.671 ( 1.430 -0.523 -1.598) 2.208 7.691 ( -0.912 1.380 -0.882) 1.875 7.789 ( -1.431 -0.271 -2.057) 2.521 7.864 ( -1.660 -0.114 2.622) 3.105 7.955 ( -1.035 -1.239 -0.911) 1.854 8.195 ( -0.429 -3.955 12.824) 13.427 8.779 ( -0.213 -11.059 -9.857) 14.815 9.772 ( 0.054 0.186 0.419) 0.462 9.811 ( -0.451 -0.068 -0.130) 0.474 ======================= Grid point 75 (33/72) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -2.049 2.053 -2.557) 3.867 0.596 ( -3.169 -1.888 -3.037) 4.778 0.680 ( -1.433 -0.317 1.861) 2.370 0.719 ( 2.086 3.715 0.881) 4.351 0.733 ( 0.350 1.623 2.346) 2.873 0.774 ( -0.736 5.400 -0.231) 5.454 0.787 ( 0.387 1.753 -0.593) 1.891 0.850 ( 0.799 0.250 0.678) 1.077 0.899 ( -1.098 3.683 4.180) 5.678 0.911 ( -0.838 -0.075 1.705) 1.902 1.089 ( -0.036 -5.956 -9.836) 11.499 1.264 ( -1.437 2.476 -5.467) 6.171 1.358 ( 1.134 -1.943 1.171) 2.536 1.373 ( 1.557 -0.124 -0.910) 1.808 1.413 ( 1.491 0.711 -0.199) 1.664 1.443 ( -1.148 -1.771 -0.854) 2.276 1.599 ( 2.986 -1.045 3.176) 4.483 1.638 ( -1.795 0.478 2.070) 2.781 1.673 ( -2.833 -1.534 0.708) 3.299 1.737 ( 3.164 -2.600 0.120) 4.097 1.764 ( 1.030 -4.241 3.017) 5.305 1.880 ( 0.419 0.392 0.170) 0.599 1.973 ( -0.153 -1.010 -0.592) 1.180 2.001 ( -0.332 0.056 1.056) 1.108 2.047 ( 0.110 -2.328 -2.853) 3.684 2.095 ( 0.030 -1.450 -1.814) 2.323 2.219 ( -0.604 -1.839 1.346) 2.358 2.235 ( -0.189 -2.613 5.694) 6.268 2.249 ( 0.771 -1.231 -0.362) 1.497 2.524 ( -0.701 -4.695 -5.828) 7.517 2.666 ( -0.786 -1.545 1.469) 2.272 2.696 ( -0.381 -0.409 0.524) 0.766 2.736 ( -0.020 -0.631 -0.449) 0.775 2.752 ( 1.429 -0.780 -0.286) 1.653 3.403 ( 0.150 -1.082 0.617) 1.255 3.408 ( 0.288 -0.869 0.335) 0.975 3.695 ( -0.337 0.768 0.130) 0.849 3.707 ( 0.310 1.068 -0.398) 1.182 4.039 ( -0.763 0.162 1.491) 1.683 4.135 ( -0.036 -1.934 -0.902) 2.134 4.182 ( -0.700 0.253 -0.600) 0.956 4.209 ( 0.226 0.026 -1.449) 1.467 4.298 ( 1.618 -0.060 1.585) 2.266 4.393 ( -0.631 0.148 -1.043) 1.228 4.486 ( -0.175 0.435 -0.102) 0.480 4.500 ( -0.049 0.345 -0.636) 0.725 4.627 ( -0.520 1.329 0.962) 1.721 4.719 ( -0.668 -0.146 -2.493) 2.586 4.839 ( 0.069 2.541 4.138) 4.857 5.015 ( 0.525 2.399 -4.439) 5.073 5.291 ( 0.039 -0.573 3.809) 3.852 5.374 ( 0.396 1.463 -0.841) 1.733 5.466 ( -0.017 0.228 1.599) 1.615 5.550 ( 0.181 1.431 -1.741) 2.261 6.595 ( -0.327 0.261 0.132) 0.438 6.601 ( 0.013 0.546 0.108) 0.557 6.702 ( -0.006 0.555 1.549) 1.645 6.774 ( -0.072 -0.959 -1.289) 1.608 6.783 ( -0.105 -0.918 0.836) 1.246 6.835 ( 0.089 -0.855 -1.131) 1.421 7.458 ( -1.304 1.202 0.930) 2.002 7.536 ( 1.724 0.501 -2.653) 3.204 7.632 ( 0.760 -0.702 0.596) 1.194 7.667 ( -1.389 -0.035 -1.281) 1.890 7.694 ( 0.291 -0.024 -1.078) 1.116 7.755 ( -1.018 -0.087 -4.646) 4.757 7.845 ( -0.401 -0.334 3.874) 3.909 7.950 ( 1.050 -1.143 -1.168) 1.943 8.215 ( 1.068 -4.737 14.477) 15.270 8.763 ( -0.575 -10.991 -10.239) 15.032 9.777 ( 0.318 0.255 0.717) 0.825 9.803 ( -0.338 0.043 -0.356) 0.493 ======================= Grid point 76 (34/72) ======================= q-point: (-0.38 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -6.060 -1.234 -3.731) 7.222 0.546 ( -0.191 3.788 -0.939) 3.907 0.648 ( -3.202 -3.628 0.996) 4.940 0.699 ( -2.134 2.384 4.155) 5.245 0.718 ( -2.656 5.136 -0.164) 5.784 0.777 ( 0.464 5.001 0.586) 5.056 0.824 ( 2.920 0.991 -0.032) 3.084 0.845 ( -0.990 4.097 4.717) 6.326 0.857 ( -1.701 0.517 -0.144) 1.784 0.926 ( 1.290 -0.632 1.628) 2.171 1.067 ( -1.831 -4.363 -7.783) 9.109 1.220 ( -2.963 1.991 -4.900) 6.062 1.369 ( 1.336 -1.807 0.664) 2.343 1.401 ( -0.725 -2.815 -1.796) 3.417 1.433 ( 3.073 1.107 -0.588) 3.319 1.473 ( 0.707 -1.437 1.430) 2.147 1.571 ( -5.942 0.822 0.337) 6.008 1.585 ( -2.894 1.602 -1.415) 3.597 1.654 ( 2.189 -1.412 3.107) 4.054 1.752 ( -0.684 -4.418 4.957) 6.675 1.797 ( 0.340 -3.282 -1.775) 3.747 1.875 ( -0.720 -0.569 -0.717) 1.165 1.962 ( -0.659 -0.721 -0.800) 1.263 1.991 ( -0.802 0.367 0.751) 1.158 2.050 ( 0.560 -1.839 -1.572) 2.483 2.095 ( -0.209 -1.166 -1.245) 1.718 2.225 ( 1.292 -1.169 2.009) 2.660 2.250 ( 1.593 -1.469 2.666) 3.436 2.288 ( 2.641 -1.658 2.070) 3.743 2.513 ( -0.156 -4.798 -5.437) 7.253 2.657 ( -0.439 -1.229 0.097) 1.309 2.678 ( -0.986 0.211 -0.187) 1.025 2.735 ( -0.056 -1.774 0.107) 1.778 2.781 ( 1.216 -0.497 0.045) 1.314 3.407 ( 0.371 -1.066 0.275) 1.161 3.424 ( 1.196 -0.478 0.339) 1.332 3.688 ( -0.303 1.037 -0.073) 1.083 3.710 ( -0.068 1.243 -0.215) 1.263 4.001 ( -2.309 -0.751 0.914) 2.595 4.113 ( -2.319 0.403 -1.539) 2.812 4.209 ( 2.884 -0.591 -0.476) 2.982 4.231 ( 1.660 -0.280 -0.617) 1.793 4.332 ( 1.618 -1.029 2.056) 2.811 4.391 ( 0.582 0.256 -1.330) 1.474 4.487 ( 0.345 -0.325 -0.230) 0.527 4.499 ( 0.019 0.330 -0.349) 0.480 4.627 ( 0.473 1.010 1.562) 1.919 4.703 ( -0.825 -0.127 -2.207) 2.359 4.837 ( -0.504 3.173 3.656) 4.867 5.024 ( 0.573 2.395 -4.163) 4.836 5.290 ( -0.368 -0.660 3.407) 3.489 5.380 ( 0.253 1.003 -0.905) 1.375 5.469 ( 0.181 0.394 1.524) 1.584 5.552 ( 0.166 1.534 -1.727) 2.316 6.587 ( -0.545 0.149 0.186) 0.595 6.599 ( -0.209 0.694 0.036) 0.726 6.706 ( 0.324 0.257 1.553) 1.607 6.773 ( 0.048 -0.900 -1.105) 1.426 6.783 ( 0.056 -0.838 0.757) 1.131 6.838 ( 0.239 -0.669 -1.121) 1.327 7.435 ( -0.999 1.078 -0.147) 1.477 7.562 ( 0.856 0.027 -1.241) 1.508 7.633 ( -1.518 -1.903 -1.146) 2.691 7.656 ( 0.899 0.973 1.342) 1.886 7.669 ( -1.366 -0.257 -3.581) 3.841 7.777 ( 2.659 2.212 -1.832) 3.914 7.845 ( 0.090 0.149 4.218) 4.222 7.980 ( 1.097 -1.783 -1.783) 2.750 8.252 ( 2.397 -4.889 13.897) 14.925 8.748 ( -0.462 -11.016 -11.414) 15.870 9.784 ( 0.357 0.062 0.838) 0.913 9.799 ( -0.013 0.091 -0.547) 0.555 ======================= Grid point 77 (35/72) ======================= q-point: (-0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( -6.207 -0.565 2.817) 6.839 0.495 ( -10.250 -4.658 4.531) 12.136 0.563 ( 0.787 2.075 -0.141) 2.224 0.686 ( -0.622 7.419 -0.010) 7.445 0.696 ( 1.043 4.770 0.389) 4.898 0.782 ( 0.148 2.302 0.579) 2.378 0.822 ( -1.131 1.229 1.277) 2.103 0.840 ( -0.034 3.735 1.877) 4.180 0.875 ( 1.056 0.642 -0.262) 1.263 0.939 ( -1.129 1.909 4.691) 5.189 1.007 ( -3.233 -3.082 -6.448) 7.845 1.149 ( -3.540 0.608 -3.554) 5.053 1.362 ( -2.298 -3.004 -0.374) 3.801 1.424 ( -4.655 0.271 -0.858) 4.741 1.427 ( 2.845 -1.344 0.861) 3.262 1.458 ( -2.335 -0.422 -0.428) 2.411 1.496 ( 1.048 1.265 -1.142) 2.001 1.574 ( 0.215 0.569 -0.013) 0.609 1.671 ( -1.241 -3.307 1.377) 3.791 1.730 ( -0.996 -0.336 -1.349) 1.710 1.767 ( -2.753 -4.877 0.168) 5.603 1.867 ( 0.027 -1.087 -2.050) 2.321 1.950 ( -0.631 0.622 0.856) 1.232 1.984 ( 0.639 1.348 -0.294) 1.520 2.060 ( -0.703 -1.916 -0.292) 2.061 2.089 ( 0.733 -0.074 0.787) 1.078 2.266 ( 2.329 -1.600 2.644) 3.870 2.291 ( 2.378 -0.389 1.328) 2.751 2.340 ( 2.384 -0.805 1.416) 2.887 2.508 ( -0.208 -4.912 -4.244) 6.495 2.643 ( -0.656 0.257 -2.466) 2.564 2.671 ( -0.032 -0.014 -0.193) 0.196 2.721 ( -1.382 -0.745 1.430) 2.124 2.797 ( 0.347 -1.468 -0.714) 1.669 3.418 ( 0.814 -0.944 -0.211) 1.264 3.452 ( 1.514 0.210 0.013) 1.529 3.674 ( -1.446 0.737 -0.173) 1.632 3.712 ( 0.641 2.364 0.026) 2.450 3.968 ( -1.123 -1.200 -0.146) 1.651 4.054 ( -3.710 0.145 -2.670) 4.573 4.259 ( 1.756 -0.676 -0.348) 1.914 4.267 ( 2.200 -0.037 0.103) 2.203 4.360 ( 1.270 -2.640 2.843) 4.082 4.416 ( 2.045 -0.033 -0.881) 2.227 4.491 ( -0.028 -0.437 -0.033) 0.439 4.510 ( 1.175 -0.364 -0.073) 1.232 4.641 ( 0.697 0.026 1.702) 1.839 4.685 ( -0.949 -0.099 -1.291) 1.605 4.826 ( -0.860 3.808 3.486) 5.234 5.032 ( 0.526 2.760 -4.166) 5.025 5.281 ( -0.693 -0.656 2.930) 3.081 5.383 ( 0.033 0.531 -1.372) 1.472 5.474 ( 0.259 0.291 1.402) 1.455 5.555 ( 0.144 1.829 -1.744) 2.532 6.574 ( -0.828 0.113 0.285) 0.882 6.594 ( -0.196 0.915 -0.155) 0.949 6.716 ( 0.603 -0.372 1.544) 1.699 6.775 ( 0.087 -1.179 -0.308) 1.222 6.787 ( 0.447 -0.682 0.528) 0.972 6.846 ( 0.811 -0.101 -1.299) 1.535 7.423 ( -0.139 0.454 -0.944) 1.057 7.566 ( -0.143 0.039 0.234) 0.277 7.597 ( -1.800 -2.949 -1.717) 3.858 7.649 ( -0.103 0.342 -3.076) 3.097 7.687 ( 1.388 1.732 2.016) 2.999 7.831 ( 2.535 5.168 -1.352) 5.912 7.856 ( 0.769 0.256 4.692) 4.762 7.957 ( -3.453 -1.875 0.920) 4.035 8.335 ( 5.185 -5.112 8.604) 11.272 8.718 ( -2.511 -10.963 -12.801) 17.040 9.792 ( 0.510 -0.197 0.493) 0.736 9.802 ( 0.312 0.089 -0.315) 0.452 ======================= Grid point 78 (36/72) ======================= q-point: (-0.12 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( -6.552 -5.848 11.391) 14.384 0.354 ( -1.705 4.959 9.644) 10.977 0.575 ( 0.232 2.334 -3.216) 3.980 0.685 ( -0.205 9.543 -0.194) 9.547 0.720 ( 0.515 6.139 1.063) 6.252 0.779 ( -1.889 0.601 1.516) 2.496 0.792 ( -2.727 7.374 4.507) 9.063 0.817 ( -2.742 -0.323 -1.177) 3.002 0.852 ( -0.410 1.347 3.184) 3.481 0.907 ( -0.481 1.761 1.932) 2.658 0.982 ( -0.104 -4.596 -5.172) 6.920 1.109 ( 0.240 0.518 -2.492) 2.557 1.308 ( -6.107 0.589 -3.149) 6.896 1.314 ( -3.318 -0.681 -1.256) 3.613 1.434 ( -1.926 -4.557 -1.012) 5.050 1.462 ( 0.352 -0.964 2.395) 2.606 1.504 ( -0.573 -1.295 -0.955) 1.708 1.568 ( -0.294 -1.648 2.448) 2.966 1.625 ( -1.052 -3.081 -3.957) 5.124 1.715 ( -2.092 -3.303 3.329) 5.135 1.730 ( 0.091 3.501 -4.947) 6.061 1.867 ( 0.059 -1.952 -3.016) 3.593 1.951 ( 0.796 1.291 2.293) 2.749 2.019 ( 1.259 1.767 0.170) 2.176 2.030 ( 0.345 1.090 0.139) 1.152 2.114 ( 0.541 1.000 2.231) 2.504 2.304 ( 1.505 -3.529 2.688) 4.685 2.338 ( 2.206 0.795 -0.029) 2.345 2.379 ( 1.606 -0.156 0.315) 1.643 2.493 ( -1.328 -4.664 -3.118) 5.765 2.637 ( 0.374 1.301 -2.469) 2.816 2.661 ( -1.367 0.770 0.705) 1.720 2.699 ( -0.453 0.648 0.696) 1.053 2.785 ( -1.772 -2.127 -0.876) 2.904 3.439 ( 1.332 -0.785 -0.425) 1.603 3.473 ( 0.332 0.029 -0.082) 0.343 3.649 ( -0.368 1.250 -0.462) 1.383 3.729 ( 0.461 2.993 -0.864) 3.150 3.950 ( -1.814 -1.080 -3.498) 4.085 3.969 ( -3.503 -0.434 -0.103) 3.532 4.281 ( 0.605 -0.886 0.463) 1.168 4.300 ( 1.089 -0.095 -0.228) 1.117 4.385 ( 0.909 -3.444 3.786) 5.199 4.467 ( 3.033 -1.632 -0.421) 3.470 4.490 ( 0.069 0.118 0.237) 0.274 4.534 ( 1.049 -0.817 0.298) 1.363 4.648 ( -0.156 -1.007 0.957) 1.398 4.663 ( -1.182 -0.316 -0.379) 1.281 4.811 ( -0.815 4.025 3.850) 5.629 5.038 ( 0.269 3.288 -4.545) 5.617 5.269 ( -0.618 -0.586 2.663) 2.796 5.380 ( -0.250 0.392 -2.090) 2.141 5.479 ( 0.181 -0.070 1.380) 1.394 5.556 ( 0.043 2.173 -1.737) 2.782 6.557 ( -0.794 0.626 0.688) 1.223 6.592 ( -0.014 0.997 -0.482) 1.108 6.730 ( 0.652 -1.237 1.543) 2.082 6.776 ( 0.048 -1.409 0.172) 1.420 6.799 ( 0.545 -1.003 0.891) 1.448 6.874 ( 2.235 0.357 -2.132) 3.109 7.431 ( 1.100 -0.516 -1.086) 1.630 7.563 ( -1.027 -2.022 -2.192) 3.154 7.579 ( 1.229 -0.696 0.315) 1.447 7.656 ( 1.129 1.204 -0.915) 1.888 7.703 ( -0.046 0.444 3.933) 3.958 7.837 ( -4.598 -1.402 0.256) 4.814 7.867 ( 1.222 6.130 1.128) 6.352 7.897 ( -0.923 2.601 0.996) 2.934 8.431 ( 3.558 -5.798 3.568) 7.682 8.615 ( -7.295 -7.983 -10.624) 15.159 9.803 ( 0.452 -0.207 0.495) 0.702 9.810 ( 0.478 -0.009 -0.305) 0.567 ======================= Grid point 79 (37/72) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 6.109 5.085 -0.640) 7.974 0.497 ( 1.392 6.589 2.016) 7.029 0.588 ( 0.276 2.154 -1.561) 2.674 0.713 ( -2.078 -3.048 0.863) 3.788 0.757 ( 1.338 -1.595 -0.467) 2.134 0.791 ( 0.530 -0.922 -3.945) 4.086 0.849 ( 0.166 2.820 4.057) 4.944 0.873 ( 0.157 1.336 -1.194) 1.798 0.919 ( -3.177 9.342 2.336) 10.140 0.943 ( 0.550 5.964 1.713) 6.230 1.000 ( -0.368 8.072 2.450) 8.443 1.147 ( 1.581 -0.565 1.093) 2.003 1.202 ( -1.016 -1.662 -1.335) 2.362 1.238 ( -1.309 -0.098 -2.359) 2.700 1.348 ( 0.741 -1.640 2.625) 3.183 1.417 ( -1.655 -1.570 -0.205) 2.291 1.459 ( -0.470 -1.659 5.174) 5.454 1.542 ( -1.200 -1.134 2.157) 2.717 1.576 ( 1.574 -3.451 -2.012) 4.294 1.630 ( 0.098 0.341 0.563) 0.665 1.792 ( 0.699 -5.928 -1.571) 6.172 1.832 ( -1.196 4.159 -8.134) 9.213 1.967 ( 0.431 -1.112 0.414) 1.262 2.011 ( 0.696 -0.235 -1.899) 2.036 2.104 ( 0.291 -2.649 0.231) 2.675 2.126 ( -1.234 0.076 -1.286) 1.784 2.242 ( -1.196 -1.424 5.533) 5.837 2.360 ( -0.514 -1.996 -1.613) 2.618 2.399 ( 0.032 1.315 0.822) 1.551 2.447 ( 1.999 -0.259 -0.220) 2.027 2.667 ( -0.173 1.671 -0.188) 1.690 2.683 ( 0.975 0.843 -0.573) 1.411 2.715 ( -0.933 0.849 0.742) 1.463 2.730 ( -0.298 0.170 0.202) 0.398 3.451 ( -1.049 -0.255 -0.486) 1.184 3.453 ( 0.748 -0.550 -0.371) 1.000 3.704 ( -0.226 1.272 -0.618) 1.432 3.720 ( -0.706 0.327 -1.737) 1.903 3.908 ( 1.019 -0.367 0.159) 1.095 3.947 ( 0.182 -1.064 -2.227) 2.475 4.277 ( -0.237 0.671 1.545) 1.701 4.310 ( -0.125 0.569 -0.565) 0.812 4.361 ( 0.225 -0.791 2.979) 3.090 4.446 ( -0.237 -3.068 -1.103) 3.269 4.511 ( 0.648 -0.124 0.979) 1.181 4.526 ( -0.052 -0.692 0.353) 0.778 4.627 ( 0.056 -0.347 1.016) 1.075 4.647 ( 0.910 -0.307 0.726) 1.203 4.889 ( -0.451 5.216 2.143) 5.658 5.082 ( -0.336 0.610 -6.135) 6.174 5.275 ( 0.039 2.194 3.942) 4.511 5.388 ( -0.131 1.011 -2.314) 2.528 5.478 ( -0.459 0.297 2.571) 2.628 5.580 ( -0.056 0.171 -1.941) 1.949 6.588 ( 0.530 2.106 0.828) 2.324 6.614 ( 0.002 1.285 -0.274) 1.314 6.715 ( -0.046 -0.425 1.039) 1.124 6.749 ( 0.045 -1.395 -0.290) 1.425 6.781 ( 0.019 -1.454 1.483) 2.077 6.870 ( 0.149 -2.987 -2.422) 3.848 7.452 ( 1.264 0.210 -1.048) 1.656 7.502 ( -1.020 -0.979 -2.081) 2.516 7.618 ( 1.117 -1.095 1.940) 2.492 7.643 ( -2.591 -1.462 5.141) 5.940 7.696 ( -0.279 1.035 -1.661) 1.976 7.771 ( 3.518 -1.147 -0.784) 3.783 7.878 ( -1.924 1.751 0.579) 2.665 8.035 ( 0.039 3.359 -6.413) 7.240 8.343 ( -0.974 -3.628 4.948) 6.212 8.485 ( 0.728 -2.262 -1.732) 2.941 9.802 ( -0.298 -0.063 0.366) 0.476 9.815 ( 0.322 -0.310 -0.194) 0.487 ======================= Grid point 80 (38/72) ======================= q-point: ( 0.12 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 1.241 2.172 2.351) 3.433 0.529 ( 1.579 -0.172 -3.322) 3.683 0.599 ( 0.485 2.221 -2.207) 3.168 0.679 ( -1.301 -3.459 0.504) 3.730 0.777 ( -0.009 -0.344 -0.960) 1.020 0.810 ( 0.960 -0.825 -0.757) 1.475 0.851 ( 0.106 9.261 6.659) 11.407 0.883 ( 0.909 -0.229 -0.482) 1.054 0.902 ( 0.648 1.375 -3.445) 3.765 0.967 ( 2.145 7.889 1.542) 8.320 0.994 ( 0.173 7.666 1.778) 7.871 1.159 ( 1.060 0.130 0.663) 1.257 1.255 ( 5.863 0.468 -1.980) 6.206 1.307 ( 4.679 -0.524 1.562) 4.960 1.365 ( 0.227 -0.656 1.193) 1.380 1.411 ( 2.728 -2.090 -0.393) 3.459 1.458 ( 0.343 -1.757 3.805) 4.205 1.513 ( -1.485 -1.968 2.028) 3.193 1.598 ( 0.185 -3.608 -0.713) 3.682 1.644 ( 0.990 1.734 1.140) 2.299 1.791 ( -1.984 1.570 -6.071) 6.577 1.811 ( 0.832 -3.391 -3.156) 4.707 1.981 ( 0.895 -1.209 -0.273) 1.529 2.021 ( -0.017 -1.465 -1.628) 2.190 2.046 ( -3.560 1.308 -0.475) 3.822 2.083 ( -3.694 -1.876 -0.284) 4.153 2.217 ( -1.698 -2.977 5.316) 6.326 2.336 ( -2.019 -1.446 -0.398) 2.515 2.372 ( -2.440 0.270 0.372) 2.483 2.474 ( 0.434 -2.390 -0.550) 2.491 2.660 ( -0.574 2.785 -0.229) 2.853 2.684 ( 0.152 -0.107 -1.174) 1.189 2.712 ( 0.179 -0.131 0.168) 0.279 2.738 ( 0.596 0.174 0.820) 1.028 3.426 ( -1.371 0.138 -0.590) 1.499 3.459 ( -0.505 -0.548 -0.241) 0.783 3.670 ( 0.042 1.609 -0.495) 1.684 3.751 ( 0.616 1.169 -0.510) 1.417 3.941 ( 0.715 -0.518 -1.260) 1.538 3.972 ( 3.998 -3.269 -1.904) 5.504 4.266 ( -0.959 0.544 0.991) 1.483 4.298 ( -1.151 0.537 -0.243) 1.293 4.350 ( -1.449 -0.026 3.147) 3.465 4.429 ( -1.025 -2.677 -0.842) 2.988 4.515 ( -0.207 -0.105 0.602) 0.645 4.520 ( -0.431 -0.001 0.018) 0.431 4.643 ( 1.098 -0.611 1.494) 1.952 4.681 ( 2.177 -0.585 -0.032) 2.255 4.884 ( -0.161 5.251 2.302) 5.736 5.070 ( -0.473 0.792 -6.172) 6.240 5.279 ( 0.142 2.087 4.165) 4.661 5.386 ( 0.124 1.191 -2.449) 2.726 5.473 ( -0.237 0.300 2.715) 2.742 5.576 ( -0.253 0.256 -1.782) 1.818 6.600 ( 0.579 1.804 0.743) 2.035 6.614 ( -0.004 1.052 -0.368) 1.115 6.714 ( -0.103 -0.291 0.991) 1.038 6.750 ( 0.040 -1.471 -0.330) 1.508 6.778 ( -0.352 -1.401 1.285) 1.933 6.853 ( -1.394 -2.379 -1.969) 3.389 7.468 ( 0.001 0.401 -1.306) 1.366 7.497 ( 1.550 -0.865 -1.630) 2.410 7.590 ( -1.847 -0.183 1.894) 2.652 7.628 ( -0.179 -1.334 2.265) 2.635 7.739 ( 3.433 1.293 -0.564) 3.712 7.830 ( -0.838 1.782 1.211) 2.312 7.867 ( 2.499 -1.078 0.169) 2.726 8.005 ( -2.405 1.537 -5.283) 6.005 8.283 ( -5.182 -2.600 4.783) 7.516 8.506 ( 1.408 -6.941 -3.027) 7.702 9.791 ( -0.739 0.105 0.168) 0.765 9.817 ( -0.134 -0.445 -0.006) 0.465 ======================= Grid point 81 (39/72) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 3.480 2.827 4.294) 6.209 0.549 ( 1.957 -4.367 -4.653) 6.675 0.617 ( 1.423 -1.249 -2.557) 3.181 0.662 ( -0.461 -2.553 -0.284) 2.610 0.753 ( -1.996 -0.317 -4.796) 5.205 0.814 ( -0.339 -1.266 1.220) 1.791 0.861 ( -0.565 2.966 0.542) 3.068 0.894 ( 1.160 4.925 4.236) 6.599 0.919 ( 1.423 -3.261 -6.313) 7.247 1.003 ( 1.343 9.288 0.853) 9.424 1.035 ( 2.980 8.506 1.971) 9.226 1.189 ( 2.064 0.640 0.073) 2.162 1.314 ( -0.592 -1.623 -1.391) 2.217 1.374 ( 2.761 -0.387 5.478) 6.146 1.420 ( 4.191 -0.490 0.834) 4.302 1.460 ( 1.981 0.367 -0.062) 2.016 1.491 ( -0.189 -2.416 3.533) 4.284 1.532 ( 5.745 0.057 0.204) 5.749 1.576 ( -1.825 -1.337 -0.355) 2.290 1.663 ( 0.773 0.048 -0.106) 0.782 1.736 ( -2.919 0.414 -3.935) 4.917 1.836 ( 1.632 -4.101 -2.586) 5.116 1.970 ( -2.385 1.224 -0.213) 2.689 1.988 ( -1.641 -2.864 -0.729) 3.381 2.026 ( -0.493 -2.425 -0.204) 2.483 2.033 ( 0.039 -1.848 -1.879) 2.636 2.185 ( -1.663 -2.960 5.468) 6.436 2.281 ( -3.452 -0.964 0.338) 3.600 2.318 ( -2.986 -0.892 0.288) 3.130 2.465 ( -1.106 -4.849 -1.595) 5.223 2.661 ( 0.851 0.762 -0.263) 1.172 2.685 ( -0.296 -0.005 -1.092) 1.132 2.706 ( -0.728 -0.313 -0.367) 0.873 2.744 ( -0.130 -0.793 1.198) 1.442 3.400 ( -1.216 -0.078 -0.207) 1.236 3.432 ( -1.938 -0.555 -0.026) 2.016 3.696 ( 1.698 1.545 -0.257) 2.310 3.744 ( -0.897 1.295 -0.105) 1.579 3.961 ( 1.885 -0.318 -1.162) 2.238 4.054 ( 3.774 -3.690 -1.807) 5.579 4.239 ( -2.027 0.402 -0.225) 2.079 4.269 ( -1.686 -0.156 -0.167) 1.702 4.317 ( -1.832 1.135 3.549) 4.152 4.414 ( -0.541 -1.685 -0.311) 1.796 4.508 ( -0.319 0.206 -0.102) 0.393 4.514 ( -0.310 0.298 -0.358) 0.559 4.659 ( 0.413 0.052 1.136) 1.210 4.715 ( 1.198 -0.843 -0.687) 1.618 4.886 ( 0.177 4.892 2.493) 5.493 5.059 ( -0.207 1.083 -6.082) 6.181 5.285 ( 0.123 1.694 4.618) 4.921 5.390 ( 0.372 1.169 -2.271) 2.581 5.472 ( 0.040 0.687 2.789) 2.873 5.570 ( -0.183 0.303 -1.464) 1.506 6.609 ( 0.290 1.328 0.331) 1.399 6.613 ( -0.081 0.826 -0.166) 0.846 6.713 ( -0.036 0.115 0.822) 0.831 6.750 ( 0.015 -1.538 -0.571) 1.641 6.771 ( -0.448 -1.309 1.072) 1.750 6.827 ( -1.024 -1.715 -1.345) 2.408 7.474 ( 0.832 0.926 -0.873) 1.520 7.535 ( 1.811 -0.487 -1.512) 2.409 7.571 ( -0.179 -0.109 0.936) 0.959 7.633 ( 0.584 -1.071 0.436) 1.295 7.760 ( -1.376 2.658 -0.870) 3.117 7.833 ( 0.767 1.888 2.139) 2.954 7.880 ( -0.909 -1.316 -1.764) 2.382 7.958 ( -1.950 0.185 -0.533) 2.030 8.171 ( -5.934 -3.486 6.017) 9.142 8.524 ( 0.384 -13.126 -5.340) 14.176 9.779 ( -0.395 0.274 0.152) 0.504 9.812 ( -0.281 -0.519 0.012) 0.591 ======================= Grid point 82 (40/72) ======================= q-point: ( 0.38 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.847 -1.658 -1.345) 2.297 0.605 ( 1.211 -2.013 -1.932) 3.042 0.643 ( 1.794 -1.119 -0.288) 2.134 0.666 ( 0.469 -2.423 0.345) 2.492 0.713 ( -0.716 -2.753 -9.155) 9.586 0.806 ( -0.619 -1.219 1.431) 1.979 0.836 ( -0.858 0.431 -2.767) 2.929 0.919 ( 0.275 2.661 1.046) 2.872 0.956 ( 2.623 0.471 -2.101) 3.393 1.026 ( 0.744 10.173 0.122) 10.201 1.060 ( -0.489 8.387 3.051) 8.938 1.242 ( 3.229 -0.300 -0.800) 3.340 1.309 ( 0.379 -1.237 -0.194) 1.308 1.400 ( 0.663 -0.408 4.040) 4.114 1.423 ( -1.922 1.493 -0.714) 2.536 1.483 ( -2.618 -1.284 0.657) 2.989 1.517 ( 2.486 -0.697 2.804) 3.812 1.593 ( 4.878 1.091 0.484) 5.022 1.626 ( 2.973 -0.067 1.534) 3.346 1.654 ( -1.499 -3.169 -0.481) 3.539 1.699 ( -0.831 -3.325 0.569) 3.474 1.859 ( 0.698 -2.969 -2.905) 4.212 1.938 ( -0.762 -2.265 0.290) 2.408 1.973 ( 0.262 -4.315 -3.353) 5.471 2.009 ( -1.095 -1.043 0.142) 1.519 2.048 ( 0.989 -2.381 -1.092) 2.800 2.167 ( -0.423 -2.277 5.475) 5.945 2.220 ( -2.550 -0.778 0.780) 2.778 2.263 ( -2.554 -0.837 0.069) 2.688 2.436 ( -1.527 -6.364 -2.893) 7.156 2.665 ( -1.588 -0.768 1.214) 2.142 2.685 ( 0.883 -1.461 -0.688) 1.841 2.700 ( 0.744 0.476 -1.202) 1.492 2.734 ( -0.968 -1.355 0.873) 1.880 3.382 ( -0.593 -0.858 0.319) 1.090 3.398 ( -1.380 -1.050 0.253) 1.752 3.716 ( 0.329 1.195 -0.023) 1.240 3.729 ( -0.406 1.182 -0.423) 1.320 4.013 ( 3.196 0.283 -0.257) 3.219 4.100 ( 0.880 -2.386 -1.344) 2.876 4.195 ( -1.812 0.023 -0.630) 1.918 4.232 ( -2.132 -0.880 -0.589) 2.381 4.300 ( -0.018 2.098 3.145) 3.781 4.404 ( -0.528 -0.723 0.045) 0.896 4.505 ( -0.189 0.438 -0.518) 0.705 4.506 ( -0.299 0.228 -0.801) 0.885 4.661 ( -0.220 0.966 0.640) 1.179 4.724 ( -0.116 -0.596 -1.309) 1.442 4.893 ( 0.377 4.287 2.602) 5.029 5.055 ( 0.199 1.297 -5.850) 5.995 5.289 ( -0.018 1.279 4.995) 5.157 5.397 ( 0.370 0.996 -1.963) 2.232 5.477 ( 0.222 1.220 2.789) 3.052 5.568 ( -0.006 0.307 -1.158) 1.198 6.609 ( -0.227 0.633 -0.141) 0.687 6.613 ( 0.089 0.957 0.124) 0.969 6.714 ( 0.011 0.486 0.633) 0.798 6.750 ( 0.039 -1.514 -0.896) 1.760 6.764 ( -0.295 -1.225 1.096) 1.670 6.814 ( -0.320 -1.597 -1.002) 1.913 7.492 ( 0.662 1.314 0.246) 1.492 7.546 ( -0.085 1.742 -1.956) 2.621 7.590 ( 1.568 -1.431 0.096) 2.125 7.648 ( 0.750 -1.453 -0.162) 1.643 7.729 ( -1.042 2.046 -1.969) 3.025 7.815 ( -1.936 3.806 0.065) 4.271 7.856 ( -1.773 -0.699 -0.683) 2.025 7.928 ( -1.198 -1.278 1.132) 2.085 8.096 ( -1.860 -6.090 8.918) 10.958 8.514 ( -0.849 -15.886 -6.532) 17.197 9.777 ( 0.154 0.349 0.298) 0.484 9.807 ( -0.289 -0.419 -0.090) 0.517 ======================= Grid point 83 (41/72) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -3.651 -3.204 -5.871) 7.620 0.603 ( -0.648 0.723 -4.733) 4.832 0.634 ( -2.106 -3.998 -0.119) 4.521 0.681 ( 0.546 -3.105 0.632) 3.215 0.747 ( 2.637 -2.205 -4.431) 5.608 0.787 ( -0.324 -1.617 -0.416) 1.701 0.842 ( 0.856 0.607 -0.012) 1.049 0.907 ( -1.165 -0.609 -3.652) 3.881 0.999 ( 1.827 3.811 0.800) 4.301 1.014 ( -1.799 9.704 0.169) 9.871 1.051 ( -0.538 9.704 3.568) 10.353 1.279 ( 0.449 -0.243 -1.516) 1.600 1.343 ( 2.069 -0.454 1.529) 2.612 1.364 ( -2.764 -1.717 -0.866) 3.367 1.417 ( -0.946 0.661 0.327) 1.199 1.448 ( 1.113 3.179 -0.268) 3.379 1.564 ( 2.070 -2.503 3.701) 4.924 1.630 ( -0.579 -2.063 0.292) 2.162 1.653 ( -1.398 -0.165 1.732) 2.232 1.666 ( 0.018 -4.260 3.516) 5.524 1.694 ( 2.837 -2.955 0.607) 4.141 1.863 ( -0.044 -2.297 -3.275) 4.001 1.926 ( -0.657 -5.049 -0.647) 5.133 1.977 ( -0.307 -4.700 -2.366) 5.271 1.999 ( 0.393 -0.031 -0.204) 0.443 2.063 ( 0.565 -1.712 -1.340) 2.246 2.179 ( 1.182 -1.925 6.515) 6.896 2.193 ( -0.054 -0.815 0.878) 1.199 2.231 ( -0.440 -0.610 -0.731) 1.049 2.410 ( -0.903 -6.859 -3.832) 7.908 2.640 ( -0.812 -0.966 1.235) 1.766 2.688 ( 0.047 -0.622 -0.420) 0.752 2.711 ( -1.095 -1.622 0.104) 1.960 2.732 ( 1.769 -1.122 -0.304) 2.117 3.378 ( 0.146 -1.340 0.650) 1.497 3.387 ( 0.274 -1.321 0.244) 1.371 3.715 ( -0.114 1.261 0.067) 1.268 3.728 ( 0.221 0.996 -0.487) 1.130 4.049 ( -1.137 0.893 0.360) 1.490 4.103 ( 1.186 -1.307 -1.136) 2.099 4.181 ( -0.368 -0.372 -0.293) 0.600 4.200 ( -0.164 -0.929 -1.014) 1.385 4.313 ( 0.884 1.661 2.598) 3.208 4.394 ( -0.423 -0.173 0.015) 0.458 4.495 ( -0.521 0.471 -0.926) 1.162 4.506 ( 0.050 0.207 -0.809) 0.836 4.654 ( -0.400 1.498 0.750) 1.722 4.714 ( -0.718 -0.421 -1.767) 1.954 4.901 ( 0.286 3.899 2.491) 4.636 5.060 ( 0.553 1.409 -5.672) 5.871 5.289 ( -0.222 0.981 5.059) 5.158 5.401 ( 0.154 0.843 -1.658) 1.867 5.483 ( 0.259 1.568 2.730) 3.158 5.568 ( 0.120 0.270 -1.054) 1.094 6.603 ( -0.367 0.597 -0.058) 0.703 6.614 ( 0.012 0.733 -0.048) 0.735 6.714 ( -0.019 0.616 0.517) 0.805 6.751 ( 0.058 -1.384 -0.976) 1.694 6.761 ( -0.105 -1.209 1.112) 1.646 6.812 ( 0.098 -1.614 -0.882) 1.842 7.489 ( -0.924 2.080 0.555) 2.343 7.551 ( 0.847 1.141 -2.314) 2.716 7.614 ( 0.335 -1.420 0.719) 1.626 7.648 ( -0.121 -1.244 -1.136) 1.689 7.740 ( 1.362 3.473 -1.185) 3.914 7.757 ( -2.555 1.882 -2.384) 3.969 7.847 ( 0.576 0.671 2.517) 2.667 7.919 ( 0.587 -1.962 -0.609) 2.137 8.095 ( 0.615 -7.541 10.532) 12.968 8.494 ( -0.590 -16.426 -7.323) 17.994 9.782 ( 0.239 0.288 0.515) 0.636 9.801 ( -0.247 -0.253 -0.277) 0.449 ======================= Grid point 84 (42/72) ======================= q-point: (-0.38 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -6.080 -4.016 -6.352) 9.667 0.557 ( -3.745 -1.434 -2.169) 4.559 0.618 ( 0.751 1.492 -1.417) 2.190 0.675 ( -0.680 -3.429 0.142) 3.499 0.751 ( -0.517 -2.270 -1.748) 2.912 0.819 ( 1.166 -1.086 0.146) 1.600 0.849 ( 0.252 -0.596 -1.589) 1.716 0.889 ( -0.013 -1.814 -3.940) 4.337 0.974 ( -2.262 8.177 1.603) 8.634 1.030 ( -1.400 8.074 4.762) 9.478 1.036 ( 1.521 8.573 -0.983) 8.763 1.244 ( -3.855 0.738 -2.544) 4.677 1.323 ( -1.770 -3.504 -0.163) 3.929 1.358 ( 1.153 -0.743 2.852) 3.165 1.443 ( 2.158 0.691 0.224) 2.277 1.477 ( 1.085 1.782 0.836) 2.247 1.571 ( -4.572 -0.555 0.607) 4.645 1.593 ( 0.581 -2.165 0.976) 2.445 1.625 ( -1.841 -0.890 2.685) 3.375 1.689 ( 2.307 -1.845 1.793) 3.455 1.723 ( -0.541 -4.109 -0.449) 4.168 1.856 ( -0.286 -1.423 -4.093) 4.342 1.920 ( 0.372 -4.206 -0.257) 4.230 1.968 ( -0.312 -3.546 -0.050) 3.560 2.010 ( 0.798 -1.135 -1.727) 2.215 2.067 ( -0.089 -1.570 -1.063) 1.898 2.202 ( 1.367 -1.086 5.771) 6.030 2.228 ( 2.650 -0.494 1.723) 3.199 2.253 ( 2.724 -1.683 -0.305) 3.216 2.399 ( 0.008 -6.612 -4.076) 7.768 2.636 ( 0.188 -0.714 0.435) 0.857 2.686 ( -0.387 0.670 -0.308) 0.833 2.697 ( -0.057 -2.143 -0.091) 2.145 2.762 ( 1.196 -1.388 0.195) 1.842 3.388 ( 0.819 -0.858 0.287) 1.220 3.408 ( 1.772 -1.128 0.287) 2.120 3.714 ( -0.157 1.497 -0.095) 1.509 3.734 ( 0.448 1.102 -0.364) 1.244 3.999 ( -2.959 0.561 -0.370) 3.035 4.101 ( -2.160 -1.636 -0.990) 2.885 4.201 ( 2.784 -0.169 -0.643) 2.862 4.222 ( 1.752 -0.589 -0.299) 1.872 4.328 ( 0.372 0.779 3.000) 3.121 4.393 ( 0.390 -0.197 -0.111) 0.451 4.487 ( -0.092 0.387 -1.267) 1.328 4.506 ( -0.024 0.278 -0.381) 0.472 4.648 ( -0.315 1.097 1.283) 1.717 4.697 ( -0.899 -0.489 -1.695) 1.980 4.906 ( 0.010 3.956 2.238) 4.545 5.069 ( 0.734 1.420 -5.685) 5.906 5.286 ( -0.404 0.946 4.787) 4.896 5.400 ( -0.082 0.789 -1.460) 1.661 5.489 ( 0.124 1.552 2.614) 3.043 5.571 ( 0.215 0.199 -1.217) 1.251 6.595 ( -0.450 0.750 0.005) 0.874 6.614 ( -0.013 0.778 -0.019) 0.779 6.713 ( -0.042 0.499 0.523) 0.724 6.751 ( -0.000 -1.310 -0.726) 1.498 6.762 ( 0.140 -1.225 0.970) 1.569 6.816 ( 0.442 -1.588 -0.939) 1.897 7.465 ( -1.364 2.102 -0.147) 2.511 7.566 ( 0.311 0.282 -1.089) 1.167 7.591 ( -1.775 -1.852 -0.567) 2.627 7.666 ( 1.073 -0.458 0.702) 1.362 7.696 ( -1.427 2.995 -2.508) 4.159 7.810 ( 3.906 1.962 0.564) 4.408 7.868 ( 1.818 1.986 0.156) 2.697 7.938 ( 0.387 -1.980 -0.597) 2.104 8.131 ( 2.873 -7.528 10.380) 13.141 8.486 ( 0.196 -15.522 -7.743) 17.347 9.785 ( 0.106 0.115 0.542) 0.564 9.799 ( 0.003 -0.183 -0.333) 0.380 ======================= Grid point 85 (43/72) ======================= q-point: (-0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -5.670 -0.275 -4.584) 7.296 0.490 ( -2.669 3.119 0.390) 4.124 0.628 ( -0.646 1.455 0.204) 1.605 0.684 ( 2.193 -2.788 0.070) 3.548 0.742 ( -0.255 -2.768 -1.778) 3.300 0.813 ( -0.560 0.137 1.330) 1.450 0.858 ( -0.030 -3.831 -4.867) 6.194 0.896 ( 0.287 -1.633 -3.404) 3.786 0.933 ( -1.648 9.493 2.522) 9.960 1.004 ( -0.973 8.626 2.814) 9.125 1.052 ( -0.807 7.273 2.227) 7.649 1.162 ( -3.911 0.828 -1.838) 4.400 1.295 ( -0.847 -3.539 1.112) 3.805 1.390 ( 0.449 -0.960 2.401) 2.625 1.447 ( -1.641 0.533 0.421) 1.776 1.469 ( -2.797 1.963 0.469) 3.449 1.504 ( -1.446 -0.164 0.392) 1.507 1.554 ( -3.544 -1.733 2.945) 4.923 1.604 ( -1.000 -2.820 -0.371) 3.015 1.679 ( -2.820 -3.804 1.018) 4.843 1.745 ( 2.679 -1.176 -3.330) 4.433 1.855 ( 0.405 1.296 -5.313) 5.484 1.941 ( 1.382 -1.736 1.423) 2.636 1.971 ( 1.310 -3.935 -0.339) 4.162 2.024 ( 0.119 -0.993 -1.096) 1.484 2.070 ( 1.316 -1.312 -0.671) 1.975 2.235 ( 1.353 -0.937 5.957) 6.180 2.290 ( 3.629 0.073 0.025) 3.630 2.317 ( 3.420 -1.533 1.211) 3.939 2.402 ( 0.433 -5.689 -3.453) 6.669 2.643 ( 0.529 -0.053 -0.596) 0.799 2.679 ( -0.267 0.273 -0.358) 0.524 2.703 ( 0.537 -0.432 0.142) 0.704 2.774 ( -0.079 -1.032 0.351) 1.093 3.407 ( 1.146 -0.147 -0.205) 1.174 3.447 ( 1.948 -0.667 -0.035) 2.060 3.698 ( -1.454 1.754 -0.284) 2.296 3.751 ( 1.241 1.414 -0.074) 1.883 3.953 ( -1.538 -0.302 -1.482) 2.157 4.036 ( -4.338 -2.018 -1.152) 4.921 4.249 ( 1.666 -0.236 -0.563) 1.774 4.266 ( 2.768 -0.143 -0.011) 2.772 4.332 ( 0.068 -0.097 3.614) 3.616 4.408 ( 1.114 -0.845 -0.227) 1.416 4.490 ( 0.353 0.305 -0.645) 0.796 4.508 ( 0.418 0.131 -0.076) 0.445 4.642 ( -0.495 0.065 1.624) 1.699 4.678 ( -1.095 -0.657 -1.158) 1.724 4.904 ( -0.290 4.342 2.046) 4.809 5.080 ( 0.690 1.219 -5.827) 5.993 5.280 ( -0.473 1.283 4.382) 4.591 5.397 ( -0.172 0.778 -1.515) 1.712 5.490 ( -0.157 1.204 2.486) 2.767 5.575 ( 0.299 0.134 -1.554) 1.589 6.587 ( -0.410 1.180 0.180) 1.262 6.614 ( 0.011 1.023 0.042) 1.024 6.713 ( 0.011 0.197 0.684) 0.712 6.750 ( -0.052 -1.317 -0.431) 1.387 6.768 ( 0.391 -1.284 0.973) 1.658 6.829 ( 0.977 -1.667 -1.275) 2.315 7.443 ( -0.816 1.658 -0.718) 1.983 7.545 ( -1.698 -2.011 -1.047) 2.833 7.575 ( -0.198 0.622 0.550) 0.854 7.669 ( 0.173 1.006 -1.306) 1.657 7.699 ( 0.284 -0.053 1.469) 1.497 7.862 ( 0.254 0.168 0.626) 0.696 7.913 ( -0.738 -1.799 0.428) 1.991 7.935 ( 3.548 4.978 -1.940) 6.413 8.219 ( 5.177 -6.332 7.479) 11.083 8.487 ( 0.112 -12.385 -6.915) 14.185 9.790 ( 0.379 -0.047 0.289) 0.479 9.801 ( 0.260 -0.193 -0.127) 0.348 ======================= Grid point 86 (44/72) ======================= q-point: (-0.12 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 5.007 9.004 -4.410) 11.207 0.467 ( 0.367 6.521 5.367) 8.453 0.605 ( -1.305 -0.232 -0.822) 1.560 0.729 ( 1.347 -1.191 1.728) 2.494 0.741 ( 0.288 -3.164 -2.009) 3.759 0.803 ( -1.111 -0.071 0.299) 1.153 0.846 ( -0.118 -2.875 -4.420) 5.274 0.879 ( -1.037 1.588 -1.508) 2.423 0.931 ( 0.609 6.239 1.577) 6.464 0.992 ( -1.997 10.377 0.096) 10.567 1.006 ( -2.206 7.037 6.151) 9.603 1.115 ( -0.282 0.158 -1.084) 1.131 1.275 ( -2.866 -2.308 1.029) 3.821 1.331 ( -4.918 1.048 -0.456) 5.049 1.367 ( -5.273 -2.219 0.869) 5.787 1.439 ( -0.458 -1.236 0.804) 1.544 1.477 ( -1.553 -1.411 2.510) 3.272 1.533 ( 1.004 -1.061 2.086) 2.547 1.575 ( -1.221 -1.921 -1.208) 2.577 1.642 ( -1.223 -1.982 1.185) 2.613 1.778 ( 1.031 -4.482 -3.053) 5.520 1.853 ( -0.454 3.858 -7.149) 8.136 1.958 ( 0.590 -0.553 1.088) 1.356 2.007 ( -0.126 -1.798 -1.646) 2.441 2.044 ( 4.191 -1.820 0.486) 4.595 2.115 ( 2.370 -0.472 -0.789) 2.543 2.252 ( -0.034 -0.837 5.872) 5.932 2.353 ( 2.144 -0.153 -1.629) 2.697 2.371 ( 2.017 -0.771 1.457) 2.605 2.414 ( 1.249 -2.599 -1.392) 3.202 2.659 ( 1.195 0.754 -0.892) 1.671 2.673 ( -0.406 0.475 0.379) 0.731 2.714 ( 0.487 0.940 -0.333) 1.110 2.759 ( -1.523 -0.589 0.472) 1.699 3.431 ( 1.254 -0.059 -0.535) 1.365 3.468 ( -0.034 -0.550 -0.291) 0.623 3.678 ( 0.093 1.786 -0.556) 1.873 3.766 ( -0.474 0.755 -0.537) 1.040 3.929 ( -2.026 -0.995 -2.718) 3.533 3.954 ( -2.155 -1.111 -0.149) 2.430 4.271 ( 0.735 0.284 0.420) 0.893 4.305 ( 0.947 0.553 -0.119) 1.103 4.343 ( 1.017 -1.141 3.335) 3.669 4.433 ( 1.336 -2.102 -0.601) 2.562 4.497 ( 0.469 0.415 0.446) 0.769 4.520 ( 0.626 -0.527 0.232) 0.850 4.632 ( -0.456 -0.514 1.390) 1.551 4.654 ( -1.247 -0.603 -0.215) 1.402 4.897 ( -0.497 4.843 2.034) 5.276 5.086 ( 0.258 0.813 -6.009) 6.069 5.275 ( -0.263 1.844 4.060) 4.467 5.393 ( -0.172 0.823 -1.884) 2.063 5.486 ( -0.424 0.686 2.456) 2.585 5.580 ( 0.224 0.113 -1.858) 1.875 6.582 ( -0.026 1.823 0.532) 1.899 6.614 ( 0.016 1.267 -0.052) 1.268 6.715 ( 0.041 -0.191 0.920) 0.941 6.749 ( -0.009 -1.342 -0.329) 1.382 6.776 ( 0.372 -1.395 1.299) 1.942 6.852 ( 1.425 -2.276 -1.943) 3.314 7.437 ( 0.274 0.993 -1.064) 1.481 7.519 ( -0.862 -1.716 -1.506) 2.441 7.583 ( 1.280 0.568 1.443) 2.011 7.682 ( 0.895 -0.355 1.114) 1.472 7.687 ( -1.345 -0.155 2.402) 2.757 7.803 ( -4.558 -2.278 -1.766) 5.393 7.906 ( -0.748 1.325 1.840) 2.388 8.007 ( 3.100 4.555 -5.602) 7.857 8.312 ( 3.540 -5.143 5.661) 8.428 8.482 ( -0.111 -5.988 -4.023) 7.214 9.799 ( 0.482 -0.128 0.357) 0.613 9.808 ( 0.395 -0.206 -0.195) 0.487 ======================= Grid point 87 (45/72) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 1.434 4.679 -5.158) 7.111 0.567 ( -0.361 0.824 -4.843) 4.925 0.623 ( 1.012 0.792 -2.549) 2.855 0.684 ( -1.056 -4.846 -6.696) 8.333 0.709 ( -0.100 2.034 3.059) 3.675 0.750 ( 1.581 -1.795 -0.200) 2.400 0.871 ( 1.383 0.909 2.022) 2.613 0.880 ( 0.770 -0.004 2.143) 2.277 1.039 ( -1.067 4.619 6.636) 8.156 1.084 ( -2.017 2.693 0.741) 3.445 1.121 ( 2.147 1.881 2.669) 3.908 1.156 ( 0.804 3.390 0.664) 3.547 1.164 ( -1.376 -2.094 0.490) 2.554 1.214 ( -0.235 -2.200 -0.887) 2.383 1.378 ( 0.270 5.840 3.527) 6.828 1.413 ( -1.317 0.860 1.651) 2.280 1.433 ( -0.981 -1.184 4.152) 4.428 1.496 ( -0.079 -4.622 1.985) 5.030 1.549 ( -0.528 1.727 -2.440) 3.036 1.648 ( 0.410 -8.051 -0.457) 8.074 1.713 ( 1.272 7.996 -1.252) 8.193 1.875 ( 0.263 -3.769 -5.947) 7.046 1.922 ( -0.014 -2.729 -2.265) 3.546 1.947 ( 0.042 -2.479 -2.239) 3.341 2.077 ( -0.712 1.314 -0.886) 1.738 2.110 ( -1.683 -1.638 -2.215) 3.229 2.269 ( -0.484 2.526 3.449) 4.303 2.315 ( 0.093 -2.383 0.178) 2.392 2.429 ( 0.132 1.474 1.403) 2.039 2.446 ( 0.962 -0.319 1.445) 1.765 2.685 ( 0.575 0.451 -0.576) 0.931 2.689 ( 0.793 -0.058 -0.536) 0.959 2.733 ( -1.089 0.760 0.356) 1.375 2.737 ( -0.035 0.290 0.068) 0.300 3.446 ( 0.247 -0.140 -0.542) 0.612 3.447 ( -0.463 -0.186 -0.624) 0.799 3.717 ( -0.998 0.264 -0.644) 1.216 3.720 ( 0.484 -0.111 -0.767) 0.914 3.910 ( 0.271 0.523 -0.468) 0.752 3.925 ( 0.037 -1.068 -1.303) 1.686 4.308 ( 0.088 2.144 0.390) 2.180 4.323 ( -0.274 0.649 -0.421) 0.821 4.348 ( 0.520 -0.297 1.740) 1.840 4.382 ( -0.482 -3.304 0.171) 3.343 4.511 ( 0.330 0.105 0.705) 0.786 4.516 ( 0.174 -0.371 0.533) 0.673 4.629 ( 0.195 0.495 1.339) 1.441 4.640 ( 0.666 -0.517 1.225) 1.487 4.983 ( -0.139 4.562 -1.182) 4.715 5.055 ( -0.183 -2.942 -4.154) 5.094 5.336 ( -0.066 3.564 3.006) 4.663 5.388 ( -0.147 -1.515 0.925) 1.781 5.504 ( -0.331 2.580 0.193) 2.608 5.557 ( -0.073 -2.428 -1.465) 2.836 6.625 ( 0.379 1.574 0.619) 1.733 6.635 ( 0.049 0.602 0.393) 0.721 6.716 ( -0.026 0.212 -0.483) 0.528 6.728 ( -0.014 -0.902 -0.471) 1.018 6.765 ( -0.019 0.646 1.577) 1.705 6.808 ( 0.003 -3.220 -0.582) 3.272 7.465 ( 0.417 1.127 -0.318) 1.243 7.487 ( -0.334 -0.932 -0.548) 1.131 7.604 ( -0.433 -0.235 2.832) 2.874 7.614 ( -1.309 -1.241 3.740) 4.152 7.723 ( 1.206 1.594 -2.026) 2.846 7.750 ( 2.764 -1.219 -1.305) 3.291 7.921 ( -1.546 3.211 -2.485) 4.344 8.002 ( -1.182 -4.828 -6.603) 8.265 8.359 ( 0.096 3.815 4.662) 6.025 8.432 ( 0.290 -3.449 0.858) 3.566 9.803 ( -0.108 0.189 0.185) 0.285 9.808 ( 0.134 -0.381 -0.049) 0.406 ======================= Grid point 88 (46/72) ======================= q-point: ( 0.12 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -2.440 2.505 -5.289) 6.341 0.549 ( -0.453 0.257 -7.685) 7.703 0.630 ( -0.712 -0.019 -1.966) 2.091 0.645 ( 0.351 0.864 -1.823) 2.048 0.734 ( 0.957 -2.296 -2.603) 3.601 0.762 ( 0.150 -3.651 0.111) 3.656 0.879 ( -0.442 0.682 1.420) 1.636 0.889 ( -0.322 -0.092 1.141) 1.189 1.014 ( -1.101 5.714 6.052) 8.396 1.072 ( 0.823 0.656 0.231) 1.078 1.119 ( 0.792 3.891 2.493) 4.688 1.159 ( 2.081 -0.969 2.367) 3.297 1.290 ( 7.958 2.456 -0.524) 8.345 1.312 ( 6.662 0.973 1.140) 6.828 1.381 ( -1.565 2.371 2.772) 3.969 1.397 ( 2.233 1.270 2.921) 3.890 1.427 ( 0.204 -0.720 3.042) 3.132 1.485 ( -1.062 -2.384 1.567) 3.044 1.553 ( 0.814 0.724 -1.990) 2.269 1.660 ( 0.742 -8.227 0.323) 8.267 1.733 ( 0.688 7.044 -0.092) 7.078 1.864 ( -1.071 1.356 -7.924) 8.110 1.917 ( -1.022 -7.057 -0.804) 7.176 1.943 ( -0.584 -2.943 -3.674) 4.743 2.033 ( -2.892 0.312 0.060) 2.910 2.053 ( -3.343 -1.410 -1.172) 3.813 2.249 ( -1.736 3.591 2.980) 4.979 2.303 ( -1.432 -2.129 0.306) 2.584 2.389 ( -3.680 1.489 0.955) 4.083 2.428 ( -2.537 -2.454 1.207) 3.730 2.685 ( -0.815 0.562 0.094) 0.994 2.694 ( -0.080 -0.083 -0.035) 0.121 2.720 ( -0.233 1.255 -0.533) 1.383 2.737 ( -0.039 -0.416 0.080) 0.425 3.433 ( -0.999 0.602 -0.556) 1.292 3.446 ( -0.566 -0.746 -0.413) 1.024 3.709 ( 0.795 2.364 -0.464) 2.536 3.748 ( 1.169 -1.408 -0.527) 1.904 3.929 ( 0.784 -0.526 -1.229) 1.550 3.931 ( 2.226 -0.943 -0.690) 2.514 4.290 ( -1.561 1.610 -0.455) 2.288 4.307 ( -1.717 0.048 -0.299) 1.744 4.350 ( -0.331 0.331 2.266) 2.314 4.378 ( -0.039 -2.475 0.638) 2.556 4.515 ( -0.025 0.091 0.357) 0.369 4.518 ( -0.018 -0.197 0.231) 0.304 4.645 ( 1.195 0.724 1.223) 1.856 4.664 ( 1.555 -1.101 0.766) 2.054 4.980 ( -0.123 4.570 -0.976) 4.675 5.049 ( -0.192 -2.628 -4.100) 4.874 5.336 ( -0.102 3.348 3.065) 4.540 5.386 ( -0.059 -1.557 0.735) 1.723 5.501 ( 0.030 2.732 0.424) 2.765 5.555 ( -0.075 -2.349 -1.175) 2.627 6.631 ( 0.144 1.145 0.536) 1.272 6.634 ( -0.207 0.809 0.130) 0.845 6.716 ( 0.013 0.173 -0.416) 0.451 6.727 ( -0.056 -0.961 -0.540) 1.104 6.763 ( -0.277 0.540 1.469) 1.589 6.801 ( -0.644 -2.847 -0.474) 2.957 7.476 ( 0.595 0.469 -0.609) 0.972 7.486 ( 0.770 -0.507 -0.606) 1.104 7.591 ( -0.538 0.465 2.407) 2.510 7.606 ( 0.075 -1.016 2.501) 2.701 7.773 ( 3.377 2.459 -1.184) 4.342 7.824 ( 3.862 -2.502 -0.702) 4.655 7.883 ( -1.990 3.151 -1.571) 4.045 7.960 ( -2.383 -4.582 -5.517) 7.557 8.306 ( -5.595 3.882 3.963) 7.879 8.394 ( -3.952 -5.241 0.223) 6.568 9.796 ( -0.520 0.450 0.108) 0.696 9.807 ( -0.295 -0.616 0.030) 0.683 ======================= Grid point 89 (47/72) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.064 -0.731 -7.956) 7.989 0.529 ( -0.945 -4.541 -8.010) 9.256 0.633 ( 0.710 3.449 0.434) 3.548 0.663 ( 1.147 0.939 -0.935) 1.753 0.733 ( -0.849 -0.671 -5.826) 5.926 0.766 ( 0.246 -3.417 -1.102) 3.599 0.866 ( -1.587 -0.190 -1.780) 2.392 0.872 ( -0.240 -1.288 -0.964) 1.626 1.023 ( 1.644 6.556 6.644) 9.477 1.109 ( 2.628 -1.505 1.973) 3.614 1.162 ( 2.849 5.661 2.073) 6.668 1.215 ( 3.250 -0.010 2.434) 4.061 1.321 ( -1.772 2.753 -0.537) 3.317 1.368 ( -0.463 -0.778 6.733) 6.794 1.432 ( 1.481 2.845 2.326) 3.962 1.453 ( 0.044 -1.214 1.353) 1.819 1.466 ( 5.927 0.815 0.002) 5.983 1.522 ( 6.043 -1.369 1.300) 6.331 1.572 ( 1.472 1.507 -1.061) 2.359 1.668 ( -0.369 -6.970 0.777) 7.023 1.725 ( -2.248 5.441 0.190) 5.890 1.820 ( -2.486 3.202 -5.463) 6.803 1.871 ( -3.167 -8.316 -2.387) 9.213 1.907 ( -2.060 -5.431 -3.678) 6.875 2.011 ( 0.340 -0.074 -0.228) 0.416 2.012 ( -0.648 -0.311 0.102) 0.726 2.211 ( -2.180 3.678 2.454) 4.929 2.262 ( -2.706 -1.469 0.378) 3.102 2.313 ( -3.744 0.940 0.569) 3.902 2.371 ( -3.041 -4.752 0.268) 5.648 2.668 ( -0.701 0.509 0.571) 1.038 2.682 ( -1.182 -0.717 0.698) 1.548 2.715 ( -0.317 1.007 -1.201) 1.599 2.731 ( -0.653 -0.698 0.027) 0.956 3.405 ( -1.786 0.588 -0.149) 1.886 3.419 ( -2.070 -0.806 -0.085) 2.223 3.730 ( 0.852 1.824 -0.325) 2.039 3.753 ( -0.446 -0.406 -0.311) 0.678 3.963 ( 2.879 0.804 -1.037) 3.164 3.995 ( 3.862 -2.515 -0.742) 4.669 4.251 ( -2.459 0.761 -0.734) 2.677 4.263 ( -2.507 -0.471 -0.480) 2.595 4.344 ( -0.344 1.726 2.705) 3.227 4.379 ( 0.145 -1.946 1.087) 2.233 4.512 ( -0.204 0.198 -0.406) 0.495 4.515 ( -0.217 -0.107 -0.353) 0.428 4.668 ( 1.026 0.978 0.628) 1.550 4.692 ( 1.201 -1.421 -0.074) 1.862 4.978 ( -0.056 4.467 -0.411) 4.487 5.044 ( -0.041 -2.411 -3.751) 4.459 5.336 ( -0.103 3.231 3.094) 4.475 5.386 ( 0.045 -1.706 0.387) 1.750 5.506 ( 0.352 2.657 0.954) 2.845 5.554 ( 0.035 -1.984 -0.584) 2.068 6.629 ( -0.309 0.746 -0.224) 0.838 6.631 ( -0.146 0.666 0.152) 0.699 6.717 ( 0.091 0.080 -0.323) 0.345 6.726 ( -0.001 -0.952 -0.604) 1.127 6.758 ( -0.301 0.518 1.276) 1.410 6.788 ( -0.558 -2.182 -0.301) 2.272 7.493 ( 1.312 1.054 -0.618) 1.792 7.515 ( 1.997 -1.248 -0.805) 2.489 7.588 ( 0.012 1.445 1.500) 2.083 7.613 ( 0.436 -1.095 1.684) 2.055 7.801 ( -1.248 1.963 -3.004) 3.799 7.842 ( -1.340 -2.204 -3.156) 4.076 7.885 ( 1.983 2.940 2.105) 4.124 7.937 ( 0.435 -2.362 0.338) 2.425 8.166 ( -8.438 3.679 2.819) 9.627 8.301 ( -5.054 -10.017 -1.638) 11.338 9.787 ( -0.310 0.601 0.098) 0.684 9.800 ( -0.289 -0.732 0.047) 0.788 ======================= Grid point 90 (48/72) ======================= q-point: ( 0.38 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 1.924 -4.074 -7.833) 9.037 0.513 ( 0.401 -5.317 -6.944) 8.755 0.632 ( -1.231 2.257 -1.098) 2.795 0.666 ( -1.775 -0.933 -4.346) 4.786 0.711 ( 0.138 2.514 -4.845) 5.460 0.767 ( -0.388 -2.902 -1.821) 3.448 0.843 ( -0.134 0.912 -2.217) 2.401 0.874 ( 0.254 -2.302 -2.055) 3.096 1.071 ( 2.334 6.352 8.400) 10.787 1.159 ( 2.095 -1.143 3.378) 4.136 1.207 ( 1.154 6.801 0.748) 6.939 1.272 ( 2.144 3.063 1.541) 4.044 1.295 ( -0.279 0.827 -1.294) 1.561 1.359 ( -0.372 -2.586 3.973) 4.755 1.457 ( 0.601 0.006 2.519) 2.590 1.466 ( 2.112 0.734 0.436) 2.278 1.527 ( 0.624 1.959 1.674) 2.651 1.607 ( -2.699 -1.025 -0.700) 2.971 1.613 ( 2.154 -2.326 1.800) 3.646 1.625 ( 0.978 -0.841 -0.688) 1.462 1.670 ( -2.123 3.515 1.439) 4.351 1.784 ( -1.180 -5.729 -0.025) 5.849 1.835 ( -0.188 -2.980 -4.528) 5.424 1.879 ( -0.711 -5.722 -2.959) 6.481 2.011 ( 0.292 1.000 0.083) 1.046 2.026 ( 0.964 -0.623 -0.900) 1.459 2.177 ( -1.250 2.390 1.971) 3.340 2.211 ( -2.250 -0.728 0.627) 2.446 2.255 ( -2.159 0.797 0.261) 2.316 2.319 ( -2.186 -5.565 -0.711) 6.020 2.655 ( -1.443 -0.197 0.730) 1.629 2.661 ( -0.191 -0.850 -0.021) 0.871 2.708 ( -0.290 0.339 -0.502) 0.671 2.715 ( -0.824 -0.607 0.181) 1.039 3.372 ( -1.365 -0.063 0.324) 1.405 3.380 ( -1.663 -0.773 0.265) 1.853 3.737 ( -0.000 0.853 -0.156) 0.867 3.743 ( -0.364 0.225 -0.308) 0.528 4.028 ( 3.450 1.342 -0.630) 3.755 4.060 ( 2.579 -1.957 -0.692) 3.311 4.200 ( -2.423 0.525 -0.482) 2.526 4.214 ( -2.443 -0.904 -0.447) 2.643 4.344 ( 0.179 2.357 2.394) 3.364 4.383 ( 0.047 -1.638 1.343) 2.119 4.508 ( -0.114 0.108 -1.150) 1.161 4.509 ( -0.332 0.018 -1.032) 1.084 4.682 ( 0.326 1.261 0.092) 1.306 4.706 ( 0.230 -1.232 -0.645) 1.410 4.977 ( 0.051 4.317 0.103) 4.319 5.043 ( 0.179 -2.392 -3.323) 4.098 5.336 ( -0.107 3.234 3.088) 4.473 5.388 ( 0.126 -1.886 0.127) 1.894 5.514 ( 0.406 2.461 1.375) 2.848 5.555 ( 0.119 -1.593 -0.076) 1.599 6.622 ( -0.307 0.648 -0.431) 0.836 6.627 ( -0.221 0.320 -0.296) 0.489 6.719 ( 0.083 0.010 -0.235) 0.249 6.727 ( 0.086 -0.914 -0.527) 1.059 6.754 ( -0.174 0.591 1.080) 1.243 6.780 ( -0.223 -1.829 -0.222) 1.856 7.521 ( 1.396 1.774 -0.197) 2.266 7.555 ( 1.954 -1.554 -0.672) 2.585 7.586 ( -0.333 1.687 -0.277) 1.741 7.619 ( -0.112 -1.621 0.345) 1.661 7.771 ( -0.664 2.527 -1.327) 2.930 7.820 ( 0.112 -2.416 -1.285) 2.738 7.913 ( -0.394 2.210 3.492) 4.151 7.947 ( 0.603 2.752 0.848) 2.942 8.008 ( -7.408 1.751 2.251) 7.938 8.218 ( -3.038 -14.753 -3.570) 15.480 9.785 ( 0.069 0.527 0.145) 0.551 9.796 ( -0.117 -0.632 0.009) 0.643 ======================= Grid point 91 (49/72) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -1.539 -0.566 -8.817) 8.969 0.563 ( 2.847 -6.854 -5.675) 9.343 0.593 ( -1.988 0.108 -3.113) 3.695 0.613 ( -2.395 -1.716 -7.889) 8.421 0.719 ( 0.215 0.453 -1.349) 1.439 0.746 ( -1.472 -2.085 -1.741) 3.089 0.853 ( 0.853 0.774 -1.133) 1.616 0.872 ( -0.439 -1.274 -2.566) 2.899 1.101 ( -0.045 5.930 9.845) 11.493 1.187 ( 0.525 0.256 3.321) 3.372 1.212 ( -0.283 7.003 -0.104) 7.009 1.285 ( -0.643 1.680 0.668) 1.919 1.301 ( 0.140 1.040 0.785) 1.311 1.373 ( 1.452 -0.072 -1.280) 1.937 1.443 ( -2.728 1.876 1.345) 3.574 1.504 ( 1.047 -3.161 2.310) 4.052 1.529 ( 1.283 2.728 -1.183) 3.238 1.577 ( 1.921 -3.177 0.264) 3.722 1.608 ( -1.450 0.815 3.351) 3.741 1.645 ( -0.214 -1.028 1.024) 1.467 1.671 ( 0.719 0.849 1.114) 1.574 1.771 ( -0.469 -7.841 0.667) 7.883 1.839 ( 0.762 -1.415 -3.734) 4.065 1.874 ( 0.392 -4.770 -2.776) 5.533 2.015 ( 0.088 1.448 -0.196) 1.464 2.040 ( 0.450 -1.033 -1.169) 1.624 2.173 ( 0.706 0.937 2.469) 2.733 2.186 ( -0.055 -0.234 0.743) 0.781 2.231 ( -0.418 0.924 -0.143) 1.024 2.289 ( -0.759 -5.328 -1.350) 5.548 2.635 ( -0.542 0.493 0.547) 0.914 2.658 ( -0.068 -1.873 -0.408) 1.918 2.701 ( -0.294 0.277 0.418) 0.581 2.713 ( 0.642 -0.885 -0.066) 1.096 3.360 ( 0.177 -0.398 0.571) 0.719 3.365 ( 0.202 -0.825 0.355) 0.920 3.736 ( 0.037 0.767 -0.053) 0.769 3.741 ( 0.127 0.246 -0.265) 0.383 4.069 ( -0.678 1.080 -0.314) 1.314 4.086 ( 0.624 -0.717 -0.749) 1.210 4.175 ( -0.100 -0.102 -0.282) 0.316 4.182 ( 0.048 -0.832 -0.569) 1.010 4.350 ( 0.268 2.053 2.306) 3.099 4.382 ( -0.160 -1.187 1.424) 1.860 4.502 ( -0.291 0.320 -1.608) 1.665 4.507 ( -0.000 -0.125 -1.358) 1.364 4.681 ( -0.421 1.272 0.054) 1.341 4.702 ( -0.600 -0.914 -0.879) 1.403 4.980 ( 0.171 4.197 0.239) 4.207 5.047 ( 0.376 -2.555 -3.104) 4.038 5.336 ( -0.100 3.404 3.018) 4.550 5.391 ( 0.135 -1.968 0.084) 1.975 5.521 ( 0.214 2.236 1.545) 2.726 5.557 ( 0.087 -1.379 0.102) 1.385 6.617 ( -0.242 0.700 -0.486) 0.886 6.623 ( -0.103 0.124 -0.489) 0.514 6.719 ( 0.006 0.000 -0.194) 0.194 6.728 ( 0.060 -0.970 -0.425) 1.061 6.753 ( -0.042 0.699 0.942) 1.174 6.779 ( 0.060 -1.761 -0.205) 1.774 7.533 ( -0.515 2.488 0.275) 2.555 7.572 ( -0.118 -0.249 -0.775) 0.822 7.586 ( 0.012 -0.210 -0.694) 0.725 7.616 ( 0.660 -2.034 -1.303) 2.504 7.793 ( 2.723 3.760 1.403) 4.850 7.829 ( -1.561 1.347 0.151) 2.068 7.884 ( -1.573 -0.531 0.824) 1.853 7.910 ( 0.203 3.454 0.640) 3.518 7.969 ( 0.541 -0.738 3.524) 3.641 8.184 ( -0.258 -15.548 -4.273) 16.127 9.787 ( 0.087 0.322 0.223) 0.402 9.795 ( -0.097 -0.417 -0.066) 0.433 ======================= Grid point 92 (50/72) ======================= q-point: (-0.38 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -1.805 5.362 -10.698) 12.102 0.558 ( -0.840 1.243 -3.386) 3.703 0.578 ( -0.594 -5.627 -6.948) 8.961 0.612 ( 2.023 -4.220 -3.120) 5.625 0.704 ( -1.544 -1.156 -0.062) 1.930 0.731 ( 0.321 -4.433 -3.945) 5.943 0.852 ( -0.931 0.972 -1.336) 1.896 0.869 ( 0.425 -0.730 -1.808) 1.996 1.086 ( -1.761 5.580 9.868) 11.472 1.173 ( -3.448 0.215 3.280) 4.764 1.189 ( -0.880 4.527 1.097) 4.741 1.261 ( -3.118 -2.161 0.400) 3.815 1.295 ( 0.739 7.934 -0.585) 7.990 1.393 ( 0.676 3.590 0.964) 3.778 1.420 ( 0.533 -3.022 0.388) 3.093 1.503 ( -0.531 -4.771 3.089) 5.708 1.570 ( -1.004 1.177 0.719) 1.706 1.586 ( 1.276 6.398 -0.756) 6.567 1.607 ( -1.803 -1.431 0.231) 2.313 1.650 ( 1.971 -1.431 0.883) 2.591 1.664 ( -1.278 -1.913 1.739) 2.884 1.770 ( 0.894 -8.763 0.200) 8.811 1.863 ( 2.034 0.032 -4.641) 5.067 1.894 ( 1.757 -3.025 -2.024) 4.042 2.015 ( 0.103 1.294 -0.475) 1.382 2.042 ( -0.126 -1.297 -0.869) 1.566 2.194 ( 1.583 0.663 3.289) 3.710 2.220 ( 2.857 -1.187 0.867) 3.213 2.241 ( 1.633 0.899 -0.422) 1.912 2.288 ( 0.767 -4.482 -1.391) 4.755 2.635 ( 0.384 0.626 0.418) 0.845 2.658 ( 0.103 -1.781 0.221) 1.798 2.705 ( 0.678 1.269 -0.156) 1.447 2.733 ( 1.253 -1.634 -0.045) 2.060 3.379 ( 1.585 -0.030 0.313) 1.616 3.387 ( 1.974 -0.871 0.285) 2.176 3.738 ( 0.161 0.974 -0.170) 1.002 3.747 ( 0.516 0.135 -0.291) 0.608 4.022 ( -3.304 1.783 -0.642) 3.809 4.061 ( -2.889 -2.297 -0.670) 3.751 4.202 ( 2.624 0.319 -0.502) 2.690 4.211 ( 2.253 -0.537 -0.374) 2.346 4.353 ( -0.147 1.627 2.545) 3.024 4.381 ( -0.015 -1.119 1.398) 1.791 4.498 ( -0.018 0.607 -1.620) 1.730 4.506 ( 0.056 -0.221 -1.013) 1.038 4.667 ( -0.942 0.954 0.403) 1.401 4.684 ( -1.061 -0.843 -0.778) 1.563 4.984 ( 0.194 4.193 -0.006) 4.198 5.053 ( 0.424 -2.798 -3.194) 4.267 5.335 ( -0.086 3.654 2.916) 4.676 5.393 ( 0.032 -1.881 0.239) 1.897 5.524 ( -0.075 2.055 1.454) 2.519 5.559 ( 0.032 -1.421 -0.118) 1.426 6.613 ( -0.106 0.942 -0.383) 1.022 6.623 ( 0.083 0.036 -0.354) 0.365 6.719 ( -0.039 0.043 -0.276) 0.282 6.728 ( 0.029 -1.035 -0.450) 1.129 6.753 ( 0.066 0.798 1.024) 1.300 6.782 ( 0.297 -1.895 -0.203) 1.928 7.509 ( -1.624 2.330 -0.216) 2.848 7.548 ( -1.877 -1.786 -0.529) 2.645 7.594 ( 0.559 1.667 -0.276) 1.780 7.635 ( 0.812 -2.409 0.362) 2.568 7.771 ( -2.353 4.380 -1.988) 5.354 7.843 ( -0.571 -2.370 -0.832) 2.575 7.880 ( 3.265 3.507 1.846) 5.135 7.977 ( 0.270 -0.937 2.745) 2.913 8.003 ( 7.060 1.760 2.608) 7.729 8.202 ( 2.483 -13.786 -4.113) 14.600 9.788 ( 0.011 0.209 0.225) 0.307 9.793 ( 0.008 -0.324 -0.071) 0.332 ======================= Grid point 93 (51/72) ======================= q-point: (-0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 1.292 9.478 -11.424) 14.900 0.553 ( 0.351 1.534 -1.066) 1.901 0.572 ( 0.250 -2.776 -4.239) 5.073 0.651 ( 1.911 -4.062 -2.131) 4.969 0.682 ( -0.246 -0.624 -0.409) 0.785 0.738 ( 0.506 -6.690 -5.264) 8.528 0.838 ( -0.284 1.949 -0.317) 1.995 0.872 ( -0.018 -1.476 -1.215) 1.911 1.058 ( -1.401 4.767 8.979) 10.262 1.108 ( -2.529 1.542 1.503) 3.322 1.159 ( -2.297 1.477 1.900) 3.327 1.190 ( -3.633 -0.739 1.744) 4.098 1.316 ( 0.793 8.749 0.694) 8.812 1.401 ( -0.572 2.059 1.849) 2.826 1.430 ( 0.042 -2.261 1.363) 2.640 1.480 ( -3.650 -3.865 1.238) 5.458 1.510 ( -5.132 1.047 1.334) 5.405 1.526 ( -2.846 -1.467 1.851) 3.699 1.597 ( -1.634 2.477 0.823) 3.080 1.660 ( 1.145 3.792 -2.368) 4.615 1.666 ( -0.335 -4.912 -0.108) 4.925 1.816 ( 3.104 -9.626 -1.806) 10.274 1.906 ( 2.319 2.235 -4.631) 5.641 1.931 ( 1.616 -0.777 -1.578) 2.389 2.025 ( 0.938 1.132 -0.958) 1.755 2.052 ( 1.965 -1.092 -0.629) 2.334 2.233 ( 1.891 0.860 3.896) 4.415 2.273 ( 2.292 -2.871 -0.656) 3.731 2.298 ( 3.947 0.501 1.091) 4.125 2.321 ( 2.935 -2.328 -0.320) 3.760 2.647 ( 0.878 0.576 0.213) 1.072 2.664 ( 0.444 -1.127 0.640) 1.370 2.722 ( 0.975 1.659 -0.629) 2.024 2.752 ( 0.588 -1.386 -0.070) 1.507 3.413 ( 1.700 0.689 -0.142) 1.840 3.430 ( 2.057 -1.004 -0.081) 2.291 3.735 ( -0.663 1.904 -0.332) 2.043 3.760 ( 0.671 -0.502 -0.303) 0.891 3.959 ( -2.778 1.010 -1.121) 3.162 3.991 ( -3.979 -2.319 -0.679) 4.655 4.251 ( 2.220 0.406 -0.726) 2.371 4.260 ( 2.732 -0.424 -0.370) 2.789 4.350 ( -0.301 1.645 2.680) 3.159 4.383 ( 0.212 -1.705 1.291) 2.149 4.500 ( 0.230 0.573 -0.753) 0.974 4.508 ( 0.167 -0.231 -0.398) 0.490 4.647 ( -1.066 0.594 0.814) 1.467 4.662 ( -1.140 -0.890 -0.291) 1.476 4.986 ( 0.079 4.299 -0.462) 4.324 5.058 ( 0.280 -3.025 -3.522) 4.651 5.335 ( -0.087 3.816 2.881) 4.782 5.392 ( -0.090 -1.707 0.523) 1.787 5.520 ( -0.350 2.046 1.068) 2.334 5.559 ( 0.029 -1.718 -0.658) 1.840 6.613 ( 0.114 1.324 -0.081) 1.331 6.626 ( 0.260 0.077 0.000) 0.271 6.718 ( -0.027 0.116 -0.415) 0.432 6.729 ( 0.007 -1.008 -0.494) 1.122 6.757 ( 0.215 0.804 1.250) 1.502 6.790 ( 0.543 -2.232 -0.287) 2.315 7.480 ( -1.253 2.024 -0.501) 2.433 7.513 ( -1.493 -1.547 -0.689) 2.258 7.598 ( -0.043 1.863 1.471) 2.374 7.642 ( -0.092 -2.592 2.451) 3.569 7.740 ( -1.070 3.526 -2.707) 4.572 7.813 ( -2.249 -4.027 -2.365) 5.183 7.936 ( 1.531 3.069 1.398) 3.704 7.989 ( 1.111 -0.809 -1.749) 2.225 8.157 ( 8.147 1.979 4.100) 9.333 8.278 ( 5.323 -9.384 -2.181) 11.007 9.791 ( 0.300 0.179 0.140) 0.376 9.796 ( 0.267 -0.322 0.006) 0.418 ======================= Grid point 94 (52/72) ======================= q-point: (-0.12 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 3.509 8.134 -9.421) 12.931 0.564 ( 0.635 -0.908 -2.768) 2.982 0.592 ( 1.982 3.791 -0.125) 4.280 0.664 ( 0.603 -3.932 -1.964) 4.436 0.710 ( 2.197 -1.292 -1.747) 3.090 0.740 ( -0.462 -4.187 -2.738) 5.024 0.843 ( 0.916 1.483 0.969) 1.994 0.870 ( 0.014 -1.118 0.556) 1.249 1.047 ( -0.407 4.500 7.246) 8.539 1.090 ( 0.452 1.112 1.589) 1.992 1.122 ( -0.902 0.722 1.421) 1.832 1.130 ( -2.711 1.043 2.005) 3.529 1.283 ( -5.359 3.844 0.754) 6.638 1.327 ( -9.065 -1.313 0.364) 9.167 1.376 ( -0.627 3.772 1.113) 3.983 1.428 ( -0.508 -0.204 1.606) 1.697 1.455 ( -1.604 -0.453 3.593) 3.961 1.500 ( -0.685 -3.587 3.214) 4.865 1.569 ( -1.223 1.415 -0.890) 2.071 1.649 ( -0.549 -7.053 -1.160) 7.169 1.688 ( 1.407 7.122 -2.087) 7.554 1.860 ( 1.617 -8.641 -4.166) 9.729 1.927 ( 0.015 0.580 -3.471) 3.519 1.945 ( 0.300 -0.956 -1.436) 1.751 2.059 ( 2.218 2.739 -1.674) 3.902 2.104 ( 2.318 -1.408 -1.295) 3.006 2.263 ( 0.867 1.458 3.793) 4.155 2.304 ( 1.056 -2.952 -0.438) 3.165 2.380 ( 4.079 0.838 1.284) 4.358 2.394 ( 3.872 -0.628 1.223) 4.109 2.668 ( 1.216 0.373 -0.234) 1.293 2.674 ( 0.546 -0.244 0.199) 0.631 2.735 ( 0.342 1.193 -0.438) 1.316 2.752 ( -0.627 -0.476 0.107) 0.795 3.437 ( 0.773 0.697 -0.523) 1.165 3.453 ( 0.238 -0.899 -0.434) 1.026 3.717 ( -0.783 2.296 -0.482) 2.473 3.757 ( -1.382 -1.608 -0.536) 2.188 3.920 ( -1.399 0.131 -1.187) 1.839 3.932 ( -1.264 -1.035 -0.746) 1.796 4.288 ( 1.614 1.174 -0.463) 2.048 4.307 ( 2.017 -0.677 -0.285) 2.146 4.345 ( -0.338 1.571 2.175) 2.704 4.388 ( 0.028 -2.572 0.809) 2.697 4.505 ( 0.289 0.360 0.354) 0.582 4.512 ( 0.192 -0.423 0.267) 0.536 4.632 ( -0.495 0.401 1.167) 1.329 4.642 ( -0.835 -0.607 0.537) 1.164 4.986 ( -0.068 4.445 -0.937) 4.543 5.059 ( 0.025 -3.116 -3.914) 5.003 5.336 ( -0.066 3.783 2.931) 4.786 5.390 ( -0.157 -1.574 0.816) 1.780 5.512 ( -0.471 2.272 0.508) 2.375 5.559 ( 0.002 -2.147 -1.236) 2.477 6.617 ( 0.344 1.633 0.342) 1.704 6.632 ( 0.274 0.285 0.339) 0.521 6.717 ( -0.016 0.181 -0.491) 0.524 6.728 ( 0.007 -0.921 -0.475) 1.036 6.762 ( 0.231 0.734 1.474) 1.663 6.801 ( 0.604 -2.807 -0.474) 2.910 7.464 ( -0.320 1.721 -0.510) 1.823 7.494 ( -0.508 -1.320 -0.654) 1.558 7.601 ( 0.270 1.339 2.750) 3.071 7.636 ( -0.852 -2.416 4.240) 4.954 7.719 ( -0.568 1.899 -2.537) 3.219 7.758 ( -2.782 -2.288 -2.590) 4.437 7.943 ( -0.544 2.779 -1.246) 3.094 8.009 ( 0.768 -3.458 -5.305) 6.379 8.298 ( 5.619 3.211 4.665) 7.978 8.381 ( 4.645 -4.960 0.092) 6.796 9.799 ( 0.434 0.100 0.177) 0.480 9.803 ( 0.392 -0.272 -0.039) 0.478 ======================= Grid point 119 (53/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( -0.769 0.000 -0.975) 1.242 0.435 ( 0.769 0.000 0.975) 1.242 0.497 ( -0.607 0.000 -1.709) 1.813 0.497 ( 0.607 0.000 1.709) 1.813 0.748 ( 0.614 0.000 -1.717) 1.823 0.748 ( -0.614 0.000 1.717) 1.823 0.835 ( -0.547 0.000 -2.111) 2.181 0.835 ( 0.547 0.000 2.111) 2.181 0.910 ( 0.740 0.000 -9.246) 9.275 0.910 ( -0.740 0.000 9.246) 9.275 0.956 ( 1.310 0.000 -1.603) 2.070 0.956 ( -1.310 0.000 1.603) 2.070 1.197 ( -0.986 0.000 -2.089) 2.310 1.197 ( 0.986 0.000 2.089) 2.310 1.483 ( 0.817 0.000 -1.493) 1.702 1.483 ( -0.817 0.000 1.493) 1.702 1.555 ( -1.672 0.000 -4.032) 4.365 1.555 ( 1.672 0.000 4.032) 4.365 1.580 ( -0.769 0.000 -3.246) 3.336 1.580 ( 0.769 0.000 3.246) 3.336 1.844 ( 1.230 0.000 -4.181) 4.358 1.844 ( -1.230 0.000 4.181) 4.358 1.982 ( -0.522 0.000 -1.801) 1.875 1.982 ( 0.522 0.000 1.801) 1.875 2.082 ( -5.465 0.000 0.198) 5.469 2.082 ( 5.465 0.000 -0.198) 5.469 2.368 ( -0.545 0.000 -0.479) 0.726 2.368 ( 0.545 0.000 0.479) 0.726 2.447 ( -2.419 0.000 -2.431) 3.430 2.447 ( 2.419 0.000 2.431) 3.430 2.616 ( 3.591 0.000 -1.754) 3.996 2.616 ( -3.591 0.000 1.754) 3.996 2.728 ( -1.560 0.000 -1.686) 2.297 2.728 ( 1.560 0.000 1.686) 2.297 3.471 ( -1.041 0.000 -0.181) 1.057 3.471 ( 1.041 0.000 0.181) 1.057 3.635 ( -0.511 0.000 -1.359) 1.452 3.635 ( 0.511 0.000 1.359) 1.452 3.939 ( -1.883 0.000 -0.377) 1.920 3.939 ( 1.883 0.000 0.377) 1.920 4.308 ( 0.175 0.000 -0.649) 0.673 4.308 ( -0.175 0.000 0.649) 0.673 4.465 ( -2.671 0.000 -0.226) 2.681 4.465 ( 2.671 0.000 0.226) 2.681 4.544 ( 0.748 0.000 -0.305) 0.808 4.544 ( -0.748 0.000 0.305) 0.808 4.659 ( 0.192 0.000 -0.088) 0.211 4.659 ( -0.192 0.000 0.088) 0.211 4.888 ( -1.047 0.000 -6.286) 6.373 4.888 ( 1.047 0.000 6.286) 6.373 5.319 ( -0.219 0.000 -2.805) 2.814 5.319 ( 0.219 0.000 2.805) 2.814 5.498 ( -0.088 0.000 -0.935) 0.939 5.498 ( 0.088 0.000 0.935) 0.939 6.566 ( 0.073 0.000 -1.221) 1.223 6.566 ( -0.073 0.000 1.221) 1.223 6.800 ( -0.282 0.000 -0.423) 0.509 6.800 ( 0.282 0.000 0.423) 0.509 6.837 ( 0.025 0.000 -1.508) 1.509 6.837 ( -0.025 0.000 1.508) 1.509 7.500 ( -3.492 0.000 -0.145) 3.495 7.500 ( 3.492 0.000 0.145) 3.495 7.668 ( -4.567 0.000 -0.564) 4.601 7.668 ( 4.567 0.000 0.564) 4.601 7.750 ( -0.773 0.000 -1.185) 1.415 7.750 ( 0.773 0.000 1.185) 1.415 7.793 ( 0.203 0.000 -1.947) 1.957 7.793 ( -0.203 0.000 1.947) 1.957 8.526 ( -3.061 0.000 0.971) 3.211 8.526 ( 3.061 0.000 -0.971) 3.211 9.814 ( 0.582 0.000 -0.440) 0.730 9.814 ( -0.582 0.000 0.440) 0.730 ======================= Grid point 121 (54/72) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 2.079 0.000 3.355) 3.947 0.442 ( 1.334 0.000 5.418) 5.579 0.546 ( 2.715 0.000 -7.725) 8.188 0.585 ( 6.165 0.000 -2.776) 6.761 0.750 ( 0.790 0.000 -0.129) 0.801 0.766 ( 1.098 0.000 -2.746) 2.957 0.836 ( 0.692 0.000 -2.400) 2.498 0.839 ( -0.462 0.000 -2.983) 3.018 0.904 ( 0.075 0.000 2.244) 2.246 0.923 ( 1.441 0.000 -8.221) 8.347 0.950 ( 0.662 0.000 4.044) 4.098 0.988 ( 1.564 0.000 4.527) 4.790 1.245 ( 5.533 0.000 -1.186) 5.659 1.282 ( 6.477 0.000 2.314) 6.878 1.449 ( -2.668 0.000 3.806) 4.648 1.476 ( -1.219 0.000 0.807) 1.462 1.530 ( -0.193 0.000 -0.742) 0.766 1.544 ( -2.386 0.000 -3.667) 4.375 1.618 ( 3.278 0.000 3.331) 4.673 1.627 ( 3.633 0.000 -0.401) 3.655 1.837 ( 0.257 0.000 3.875) 3.884 1.877 ( 2.267 0.000 -4.648) 5.171 1.932 ( -4.623 0.000 3.134) 5.585 1.960 ( -1.026 0.000 -0.987) 1.424 2.042 ( 0.984 0.000 -0.014) 0.984 2.144 ( -0.117 0.000 -0.242) 0.269 2.336 ( -2.582 0.000 -0.678) 2.669 2.359 ( -1.321 0.000 0.430) 1.389 2.426 ( 0.936 0.000 -5.021) 5.107 2.478 ( 0.065 0.000 3.705) 3.706 2.576 ( -0.378 0.000 1.211) 1.268 2.677 ( 1.492 0.000 -1.662) 2.233 2.720 ( 1.719 0.000 -1.704) 2.421 2.758 ( 1.117 0.000 2.537) 2.772 3.441 ( -1.379 0.000 0.521) 1.474 3.465 ( -1.287 0.000 0.231) 1.308 3.651 ( 1.676 0.000 -0.948) 1.926 3.663 ( 1.272 0.000 1.387) 1.882 3.936 ( 1.610 0.000 0.243) 1.629 3.994 ( 3.339 0.000 -2.273) 4.039 4.295 ( -1.125 0.000 0.505) 1.233 4.298 ( -1.180 0.000 -0.345) 1.229 4.408 ( -2.938 0.000 1.316) 3.219 4.497 ( 0.359 0.000 -0.015) 0.359 4.506 ( -2.839 0.000 0.323) 2.857 4.540 ( -0.917 0.000 0.079) 0.920 4.666 ( 0.157 0.000 -0.014) 0.158 4.669 ( 0.948 0.000 -0.485) 1.065 4.870 ( -0.258 0.000 -6.178) 6.183 4.911 ( 0.802 0.000 5.897) 5.951 5.318 ( 0.232 0.000 -2.191) 2.203 5.329 ( 0.568 0.000 3.087) 3.139 5.494 ( -0.180 0.000 -1.099) 1.113 5.499 ( -0.031 0.000 1.067) 1.068 6.572 ( 0.477 0.000 0.559) 0.734 6.573 ( 0.648 0.000 -1.093) 1.270 6.785 ( -1.157 0.000 -1.620) 1.991 6.796 ( -1.095 0.000 1.463) 1.827 6.821 ( -0.997 0.000 -0.344) 1.055 6.826 ( -0.596 0.000 0.328) 0.680 7.438 ( -2.242 0.000 -0.437) 2.284 7.552 ( 1.743 0.000 1.367) 2.215 7.586 ( -2.217 0.000 0.337) 2.242 7.656 ( -2.006 0.000 -0.994) 2.238 7.717 ( -2.069 0.000 0.014) 2.069 7.767 ( 1.325 0.000 -0.687) 1.492 7.896 ( 5.800 0.000 1.551) 6.004 7.903 ( 5.982 0.000 -0.984) 6.063 8.486 ( -0.762 0.000 6.703) 6.746 8.581 ( 2.544 0.000 -6.615) 7.087 9.799 ( -0.904 0.000 0.488) 1.027 9.819 ( -0.054 0.000 -0.552) 0.554 ======================= Grid point 122 (55/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 1.677 0.000 -1.995) 2.606 0.504 ( 4.198 0.000 -1.835) 4.582 0.580 ( 2.314 0.000 -5.956) 6.390 0.676 ( 2.822 0.000 -0.507) 2.867 0.765 ( -1.725 0.000 -1.611) 2.360 0.775 ( 1.705 0.000 -1.345) 2.171 0.832 ( 0.599 0.000 -1.688) 1.791 0.835 ( -0.801 0.000 2.938) 3.045 0.926 ( 2.511 0.000 -5.249) 5.819 0.937 ( 0.063 0.000 6.046) 6.046 0.998 ( 3.160 0.000 -7.156) 7.823 1.016 ( 1.020 0.000 5.119) 5.220 1.381 ( 6.940 0.000 -0.363) 6.950 1.398 ( -2.427 0.000 3.506) 4.264 1.407 ( 6.276 0.000 -0.059) 6.276 1.461 ( -0.417 0.000 0.084) 0.425 1.480 ( -2.379 0.000 -1.032) 2.593 1.521 ( -1.458 0.000 1.335) 1.977 1.677 ( 2.273 0.000 0.994) 2.480 1.709 ( 4.130 0.000 2.442) 4.798 1.856 ( 1.323 0.000 3.379) 3.629 1.868 ( -1.764 0.000 3.377) 3.810 1.925 ( 2.771 0.000 -4.090) 4.941 1.953 ( 0.485 0.000 -0.728) 0.875 2.063 ( 0.718 0.000 1.755) 1.896 2.114 ( -2.002 0.000 -0.769) 2.145 2.282 ( -2.608 0.000 -0.826) 2.735 2.323 ( -2.249 0.000 0.290) 2.268 2.445 ( 0.647 0.000 -7.500) 7.528 2.459 ( -1.886 0.000 5.563) 5.875 2.599 ( 2.497 0.000 0.462) 2.539 2.688 ( 0.425 0.000 -1.121) 1.199 2.762 ( 1.699 0.000 -1.406) 2.205 2.766 ( -0.443 0.000 2.630) 2.667 3.425 ( -0.438 0.000 0.636) 0.772 3.440 ( -1.113 0.000 0.286) 1.149 3.675 ( 0.199 0.000 0.141) 0.244 3.681 ( 1.259 0.000 -0.311) 1.297 3.988 ( 3.282 0.000 1.830) 3.758 4.050 ( 2.562 0.000 -4.761) 5.406 4.261 ( -2.655 0.000 0.273) 2.669 4.265 ( -1.995 0.000 0.052) 1.996 4.361 ( -2.012 0.000 2.825) 3.469 4.443 ( -3.096 0.000 -1.525) 3.451 4.495 ( -0.511 0.000 0.412) 0.656 4.517 ( -1.275 0.000 0.032) 1.276 4.663 ( -0.426 0.000 0.921) 1.015 4.679 ( -0.030 0.000 -2.056) 2.056 4.873 ( 0.825 0.000 -5.372) 5.435 4.923 ( 0.111 0.000 5.478) 5.479 5.325 ( 0.575 0.000 -1.491) 1.598 5.341 ( 0.461 0.000 2.867) 2.903 5.491 ( -0.108 0.000 -1.434) 1.438 5.498 ( -0.148 0.000 1.432) 1.440 6.582 ( 0.508 0.000 -0.037) 0.509 6.586 ( 0.636 0.000 -0.592) 0.870 6.763 ( -0.867 0.000 -2.245) 2.406 6.765 ( -1.615 0.000 2.054) 2.613 6.814 ( 0.009 0.000 -1.423) 1.423 6.820 ( -0.199 0.000 1.232) 1.248 7.420 ( 0.273 0.000 -1.159) 1.190 7.554 ( -1.078 0.000 1.693) 2.007 7.592 ( 1.774 0.000 1.018) 2.046 7.635 ( -0.334 0.000 -0.833) 0.898 7.685 ( -1.154 0.000 -0.836) 1.425 7.775 ( -0.414 0.000 -0.971) 1.056 7.943 ( -0.377 0.000 -2.916) 2.940 7.965 ( 0.521 0.000 2.514) 2.568 8.507 ( 1.749 0.000 15.820) 15.917 8.611 ( 1.170 0.000 -13.828) 13.878 9.785 ( -0.447 0.000 0.670) 0.805 9.813 ( -0.463 0.000 -0.753) 0.884 ======================= Grid point 123 (56/72) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 1.545 0.000 -2.416) 2.867 0.552 ( 0.485 0.000 -4.499) 4.525 0.632 ( 2.749 0.000 -3.155) 4.185 0.702 ( -0.420 0.000 0.003) 0.420 0.734 ( 0.261 0.000 -2.085) 2.101 0.782 ( -1.381 0.000 0.011) 1.381 0.845 ( 0.864 0.000 0.273) 0.906 0.847 ( 2.564 0.000 -0.650) 2.645 0.934 ( -0.961 0.000 5.641) 5.723 0.957 ( -0.481 0.000 2.217) 2.268 1.032 ( 1.044 0.000 -3.064) 3.237 1.044 ( 1.854 0.000 -2.728) 3.298 1.364 ( -0.666 0.000 1.555) 1.691 1.404 ( -0.572 0.000 1.495) 1.601 1.436 ( -1.380 0.000 -1.272) 1.877 1.470 ( -3.458 0.000 1.367) 3.718 1.545 ( 6.642 0.000 1.363) 6.780 1.576 ( 7.923 0.000 -1.687) 8.100 1.698 ( -0.142 0.000 -1.955) 1.960 1.754 ( -0.211 0.000 5.131) 5.135 1.868 ( 1.239 0.000 1.311) 1.804 1.882 ( 0.940 0.000 2.483) 2.655 1.973 ( 2.160 0.000 -3.569) 4.172 1.974 ( 1.399 0.000 0.201) 1.413 2.065 ( -0.538 0.000 2.869) 2.919 2.078 ( -1.521 0.000 -2.045) 2.549 2.246 ( -0.949 0.000 -0.849) 1.273 2.280 ( -2.158 0.000 0.288) 2.177 2.426 ( -1.619 0.000 7.596) 7.767 2.436 ( -0.909 0.000 -8.569) 8.617 2.661 ( 3.541 0.000 -0.402) 3.563 2.697 ( 0.636 0.000 -0.941) 1.136 2.749 ( -1.244 0.000 2.293) 2.608 2.772 ( -0.616 0.000 -0.414) 0.743 3.421 ( -0.079 0.000 0.421) 0.428 3.425 ( -0.420 0.000 0.248) 0.488 3.680 ( 0.479 0.000 -0.259) 0.545 3.696 ( 0.220 0.000 0.122) 0.252 4.055 ( 3.426 0.000 2.579) 4.289 4.088 ( 1.742 0.000 -5.329) 5.607 4.205 ( -2.846 0.000 0.761) 2.946 4.218 ( -2.813 0.000 -0.072) 2.814 4.339 ( -0.375 0.000 3.404) 3.425 4.388 ( -2.425 0.000 -2.333) 3.365 4.486 ( -0.322 0.000 0.404) 0.516 4.496 ( -0.848 0.000 -0.240) 0.881 4.655 ( -0.376 0.000 2.169) 2.202 4.668 ( -0.726 0.000 -3.350) 3.428 4.891 ( 1.234 0.000 -4.744) 4.902 4.922 ( -0.483 0.000 5.025) 5.048 5.336 ( 0.633 0.000 -1.194) 1.351 5.348 ( 0.051 0.000 2.205) 2.205 5.489 ( 0.083 0.000 -1.777) 1.779 5.495 ( -0.233 0.000 1.786) 1.801 6.590 ( 0.383 0.000 -0.196) 0.430 6.595 ( 0.256 0.000 -0.205) 0.328 6.745 ( -0.589 0.000 2.326) 2.399 6.750 ( -0.458 0.000 -2.521) 2.563 6.815 ( 0.125 0.000 -1.490) 1.495 6.818 ( -0.125 0.000 1.448) 1.453 7.440 ( 1.748 0.000 -1.806) 2.514 7.524 ( -2.118 0.000 2.542) 3.308 7.629 ( 1.574 0.000 0.784) 1.759 7.635 ( 0.307 0.000 -0.554) 0.633 7.675 ( 0.326 0.000 -1.126) 1.173 7.750 ( -2.085 0.000 -1.009) 2.317 7.922 ( -0.843 0.000 -3.153) 3.263 7.948 ( -1.797 0.000 3.475) 3.912 8.551 ( 1.593 0.000 17.605) 17.677 8.611 ( -0.239 0.000 -16.444) 16.446 9.783 ( 0.162 0.000 0.802) 0.818 9.802 ( -0.596 0.000 -0.840) 1.030 ======================= Grid point 124 (57/72) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -1.372 0.000 -2.775) 3.096 0.536 ( 1.372 0.000 2.775) 3.096 0.675 ( 1.889 0.000 -1.657) 2.512 0.675 ( -1.889 0.000 1.657) 2.512 0.755 ( 1.214 0.000 -1.139) 1.665 0.755 ( -1.214 0.000 1.139) 1.665 0.874 ( 1.378 0.000 -1.231) 1.848 0.874 ( -1.378 0.000 1.231) 1.848 0.927 ( 1.704 0.000 -4.709) 5.008 0.927 ( -1.704 0.000 4.709) 5.008 1.052 ( -0.850 0.000 -3.453) 3.556 1.052 ( 0.850 0.000 3.453) 3.556 1.391 ( -3.103 0.000 0.812) 3.208 1.391 ( 3.103 0.000 -0.812) 3.208 1.416 ( -1.435 0.000 -1.808) 2.308 1.416 ( 1.435 0.000 1.808) 2.308 1.647 ( -2.973 0.000 -2.595) 3.946 1.647 ( 2.973 0.000 2.595) 3.946 1.713 ( 3.851 0.000 -3.762) 5.384 1.713 ( -3.851 0.000 3.762) 5.384 1.888 ( 0.448 0.000 -0.598) 0.747 1.888 ( -0.448 0.000 0.598) 0.747 1.993 ( -0.081 0.000 -2.367) 2.369 1.993 ( 0.081 0.000 2.367) 2.369 2.059 ( -0.137 0.000 -3.098) 3.101 2.059 ( 0.137 0.000 3.098) 3.101 2.247 ( 1.075 0.000 -0.511) 1.190 2.247 ( -1.075 0.000 0.511) 1.190 2.416 ( -0.191 0.000 -8.705) 8.707 2.416 ( 0.191 0.000 8.705) 8.707 2.707 ( -0.139 0.000 -0.261) 0.295 2.707 ( 0.138 0.000 0.261) 0.295 2.744 ( -1.549 0.000 -0.872) 1.778 2.744 ( 1.549 0.000 0.872) 1.778 3.421 ( -0.080 0.000 -0.053) 0.096 3.421 ( 0.080 0.000 0.053) 0.096 3.691 ( 0.571 0.000 -0.203) 0.606 3.691 ( -0.571 0.000 0.203) 0.606 4.105 ( -0.531 0.000 -4.608) 4.638 4.105 ( 0.531 0.000 4.608) 4.638 4.174 ( -0.633 0.000 0.150) 0.650 4.174 ( 0.633 0.000 -0.150) 0.650 4.350 ( -1.294 0.000 -3.005) 3.272 4.350 ( 1.294 0.000 3.005) 3.272 4.485 ( -0.213 0.000 -0.420) 0.470 4.485 ( 0.213 0.000 0.420) 0.470 4.655 ( -0.291 0.000 -3.239) 3.252 4.655 ( 0.291 0.000 3.239) 3.252 4.911 ( 0.981 0.000 -4.699) 4.800 4.911 ( -0.981 0.000 4.699) 4.800 5.346 ( 0.377 0.000 -1.504) 1.550 5.346 ( -0.377 0.000 1.504) 1.550 5.491 ( 0.223 0.000 -1.926) 1.939 5.491 ( -0.223 0.000 1.926) 1.939 6.596 ( 0.145 0.000 -0.069) 0.160 6.596 ( -0.145 0.000 0.069) 0.160 6.742 ( -0.104 0.000 -2.550) 2.553 6.742 ( 0.104 0.000 2.550) 2.553 6.816 ( 0.133 0.000 -1.510) 1.516 6.816 ( -0.133 0.000 1.510) 1.516 7.480 ( 2.394 0.000 -2.387) 3.380 7.480 ( -2.394 0.000 2.387) 3.380 7.641 ( 0.131 0.000 -0.468) 0.486 7.641 ( -0.131 0.000 0.468) 0.486 7.704 ( -2.354 0.000 -0.072) 2.355 7.704 ( 2.354 0.000 0.072) 2.355 7.921 ( 0.919 0.000 -2.903) 3.045 7.921 ( -0.919 0.000 2.903) 3.045 8.587 ( -1.111 0.000 -17.084) 17.120 8.587 ( 1.111 0.000 17.084) 17.120 9.791 ( -0.498 0.000 -0.834) 0.972 9.791 ( 0.498 0.000 0.834) 0.972 ======================= Grid point 129 (58/72) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( -2.049 1.706 -8.648) 9.050 0.429 ( 2.049 1.706 8.648) 9.050 0.607 ( 1.009 5.705 -9.305) 10.961 0.607 ( -1.009 5.705 9.305) 10.961 0.758 ( -0.050 3.371 -1.312) 3.618 0.758 ( 0.050 3.371 1.312) 3.618 0.811 ( -1.004 -2.233 -2.718) 3.658 0.811 ( 1.004 -2.233 2.718) 3.658 0.890 ( -0.141 -0.357 -3.304) 3.326 0.890 ( 0.141 -0.357 3.304) 3.326 1.037 ( 0.685 5.918 -10.704) 12.251 1.037 ( -0.685 5.918 10.704) 12.251 1.187 ( -1.443 -0.745 -1.889) 2.491 1.187 ( 1.443 -0.745 1.889) 2.491 1.433 ( -0.716 -3.039 -2.055) 3.738 1.433 ( 0.716 -3.039 2.055) 3.738 1.551 ( -2.089 -0.846 -2.459) 3.336 1.551 ( 2.089 -0.846 2.459) 3.336 1.618 ( -0.878 1.704 -2.594) 3.226 1.618 ( 0.878 1.704 2.594) 3.226 1.792 ( 1.050 -3.515 -5.493) 6.606 1.792 ( -1.050 -3.515 5.493) 6.606 1.997 ( -0.837 0.313 -0.738) 1.159 1.997 ( 0.837 0.313 0.738) 1.159 2.107 ( -3.907 1.701 0.423) 4.283 2.107 ( 3.907 1.701 -0.423) 4.283 2.360 ( 0.343 -1.289 -0.890) 1.604 2.360 ( -0.343 -1.289 0.890) 1.604 2.418 ( -0.577 -1.573 -2.321) 2.863 2.418 ( 0.577 -1.573 2.321) 2.863 2.640 ( 2.038 1.913 -0.999) 2.968 2.640 ( -2.038 1.913 0.999) 2.968 2.726 ( -1.443 -0.119 -1.155) 1.852 2.726 ( 1.443 -0.119 1.155) 1.852 3.461 ( -1.177 -0.824 0.057) 1.438 3.461 ( 1.177 -0.824 -0.057) 1.438 3.664 ( -2.691 2.289 -0.399) 3.555 3.664 ( 2.691 2.289 0.399) 3.555 3.932 ( -1.426 -0.696 -0.753) 1.757 3.932 ( 1.426 -0.696 0.753) 1.757 4.299 ( -0.150 -0.589 -0.586) 0.844 4.299 ( 0.150 -0.589 0.586) 0.844 4.449 ( -0.272 -1.528 -2.096) 2.608 4.449 ( 0.272 -1.528 2.096) 2.608 4.536 ( -1.110 -0.634 -0.496) 1.371 4.536 ( 1.110 -0.634 0.496) 1.371 4.653 ( -0.446 -0.530 -0.381) 0.791 4.653 ( 0.446 -0.530 0.381) 0.791 4.917 ( -0.407 2.634 -6.692) 7.203 4.917 ( 0.407 2.634 6.692) 7.203 5.319 ( -0.203 0.259 -2.912) 2.931 5.319 ( 0.203 0.259 2.912) 2.931 5.515 ( -0.026 1.354 -2.053) 2.460 5.515 ( 0.026 1.354 2.053) 2.460 6.576 ( -0.107 1.036 -1.111) 1.522 6.576 ( 0.107 1.036 1.111) 1.522 6.769 ( -0.011 -2.072 -1.217) 2.403 6.769 ( 0.011 -2.072 1.217) 2.403 6.842 ( 0.033 -0.424 -2.819) 2.851 6.842 ( -0.033 -0.424 2.819) 2.851 7.474 ( -1.993 -1.606 -1.941) 3.212 7.474 ( 1.993 -1.606 1.941) 3.212 7.656 ( -4.687 -0.348 -0.705) 4.753 7.656 ( 4.687 -0.348 0.705) 4.753 7.757 ( 2.357 -0.573 -2.449) 3.447 7.757 ( -2.357 -0.573 2.449) 3.447 7.864 ( 2.201 5.461 -1.629) 6.109 7.864 ( -2.201 5.461 1.629) 6.109 8.482 ( 2.548 -3.659 -2.020) 4.895 8.482 ( -2.548 -3.659 2.020) 4.895 9.813 ( 0.519 -0.132 -0.442) 0.695 9.813 ( -0.519 -0.132 0.442) 0.695 ======================= Grid point 131 (59/72) ======================= q-point: ( 0.12 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 6.123 -4.560 -9.755) 12.387 0.505 ( 3.201 4.613 3.334) 6.530 0.580 ( -1.387 7.763 -1.258) 7.985 0.615 ( 1.764 2.413 -2.992) 4.229 0.751 ( -0.147 4.202 -0.235) 4.211 0.767 ( -0.018 -2.118 0.884) 2.296 0.805 ( 0.497 -0.313 0.002) 0.588 0.841 ( 0.910 -1.531 3.622) 4.037 0.854 ( -1.528 1.089 -1.472) 2.385 0.928 ( 1.387 -1.009 -0.300) 1.741 1.027 ( -0.025 3.167 7.229) 7.892 1.049 ( 1.975 6.242 -9.708) 11.709 1.248 ( 6.526 0.567 1.246) 6.668 1.286 ( 6.438 0.323 1.550) 6.630 1.415 ( -0.441 -2.622 1.299) 2.959 1.454 ( 0.249 -1.367 1.450) 2.008 1.501 ( -1.715 -1.120 -0.143) 2.053 1.586 ( 0.834 -1.728 0.131) 1.923 1.600 ( -1.007 1.152 -1.875) 2.420 1.647 ( 2.259 1.705 1.731) 3.318 1.782 ( -0.150 -3.604 5.451) 6.536 1.815 ( 1.579 -4.367 -5.012) 6.833 1.980 ( -0.793 1.305 -0.884) 1.764 2.004 ( -2.758 3.750 1.748) 4.972 2.036 ( 0.039 -0.451 -0.164) 0.481 2.128 ( -1.348 -1.823 0.464) 2.314 2.332 ( -2.321 -0.735 0.144) 2.438 2.352 ( -1.442 -0.849 -0.371) 1.714 2.423 ( 1.078 -0.383 -3.614) 3.791 2.431 ( 0.138 -3.495 1.970) 4.014 2.603 ( -0.773 2.498 0.917) 2.771 2.674 ( 0.383 -0.200 -0.848) 0.952 2.718 ( 1.077 -0.208 -0.835) 1.378 2.757 ( 1.402 -0.110 1.579) 2.115 3.430 ( -1.481 -0.767 0.388) 1.713 3.467 ( -0.712 -0.035 0.319) 0.781 3.645 ( 0.847 0.539 -0.056) 1.005 3.710 ( 1.149 3.028 0.685) 3.311 3.928 ( 1.072 -0.761 -0.456) 1.391 3.983 ( 3.614 -1.134 -1.403) 4.039 4.286 ( -1.185 -1.016 -0.149) 1.568 4.294 ( -0.843 0.012 0.415) 0.939 4.408 ( -2.410 -0.009 1.180) 2.683 4.459 ( -0.973 -3.406 -0.067) 3.543 4.504 ( -1.056 0.437 -0.900) 1.454 4.534 ( -1.185 -0.652 0.293) 1.384 4.659 ( 0.587 -0.213 -0.416) 0.750 4.674 ( 1.269 -0.289 -0.829) 1.543 4.906 ( -0.180 3.072 -5.104) 5.960 4.929 ( 0.303 1.881 5.813) 6.117 5.319 ( 0.359 0.288 -2.434) 2.477 5.329 ( 0.591 0.257 3.113) 3.179 5.511 ( -0.189 1.436 -1.779) 2.293 5.515 ( -0.202 1.250 2.058) 2.417 6.578 ( 0.372 0.692 -0.897) 1.192 6.584 ( 0.531 1.089 0.188) 1.226 6.763 ( -0.465 -1.629 -0.998) 1.966 6.766 ( -0.460 -1.932 0.774) 2.132 6.826 ( -1.147 -0.173 -0.568) 1.292 6.832 ( -0.874 -0.313 0.499) 1.054 7.432 ( -1.339 -0.192 -1.046) 1.710 7.520 ( 2.132 -2.264 1.406) 3.413 7.587 ( -1.956 0.371 -0.332) 2.019 7.658 ( -2.521 0.260 -0.629) 2.611 7.744 ( 0.334 1.602 0.647) 1.760 7.832 ( -1.034 4.946 2.140) 5.487 7.858 ( 4.694 -2.529 -2.079) 5.723 7.932 ( 3.622 1.317 -0.300) 3.866 8.441 ( -1.431 -3.934 5.936) 7.264 8.526 ( 1.939 -4.996 -5.438) 7.635 9.798 ( -0.890 -0.099 0.472) 1.013 9.818 ( -0.055 -0.152 -0.520) 0.545 ======================= Grid point 132 (60/72) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -1.338 3.158 -7.060) 7.849 0.543 ( 2.024 3.346 -0.304) 3.922 0.616 ( 6.761 -6.533 -5.124) 10.707 0.689 ( 3.530 5.235 -3.321) 7.134 0.751 ( 0.664 4.359 -2.711) 5.177 0.759 ( -0.316 -6.372 4.840) 8.008 0.812 ( -0.873 2.259 0.552) 2.484 0.830 ( 0.343 -0.877 0.326) 0.997 0.849 ( 0.003 0.109 2.377) 2.379 0.932 ( -0.806 -0.550 -1.319) 1.641 1.052 ( 1.837 2.807 6.872) 7.647 1.094 ( 2.297 4.706 -7.423) 9.084 1.351 ( 0.963 -2.946 0.678) 3.173 1.400 ( 5.046 1.184 1.272) 5.337 1.426 ( 2.102 0.271 0.398) 2.156 1.456 ( 2.325 0.218 0.554) 2.400 1.479 ( -1.172 1.218 -0.483) 1.758 1.546 ( -2.693 1.528 1.182) 3.315 1.651 ( 3.958 -3.370 1.645) 5.453 1.691 ( 2.060 -0.504 1.576) 2.642 1.794 ( 1.134 -3.690 4.914) 6.249 1.842 ( 1.331 -4.544 -4.728) 6.691 1.939 ( -1.641 2.847 1.965) 3.829 1.993 ( 0.762 1.574 -1.153) 2.095 2.051 ( 0.362 -1.533 0.864) 1.797 2.093 ( -1.715 -2.310 0.045) 2.877 2.282 ( -2.542 -0.183 -0.275) 2.564 2.310 ( -2.674 -1.225 0.155) 2.945 2.416 ( -1.560 -4.154 5.026) 6.705 2.434 ( -0.170 -1.281 -6.813) 6.934 2.615 ( 1.845 1.573 0.170) 2.430 2.677 ( 0.301 -0.895 -0.826) 1.254 2.734 ( 0.094 -1.569 0.332) 1.606 2.778 ( 0.548 0.003 0.935) 1.084 3.411 ( -0.537 -0.879 0.411) 1.109 3.445 ( -1.321 0.080 0.554) 1.435 3.673 ( 1.496 0.488 -0.101) 1.577 3.711 ( -0.504 2.166 0.116) 2.227 3.965 ( 2.623 -1.743 0.050) 3.150 4.052 ( 3.267 -0.293 -2.212) 3.956 4.250 ( -2.609 -0.746 0.462) 2.753 4.269 ( -1.719 0.034 -0.120) 1.724 4.365 ( -1.991 0.521 2.434) 3.187 4.423 ( -2.089 -1.823 -1.450) 3.129 4.497 ( -0.134 0.129 -0.442) 0.480 4.508 ( -1.258 -0.443 -0.003) 1.334 4.664 ( -0.048 0.205 0.244) 0.323 4.687 ( 0.039 0.306 -2.051) 2.074 4.906 ( 0.454 2.883 -4.357) 5.244 4.934 ( -0.066 1.328 5.366) 5.529 5.328 ( 0.692 0.384 -1.946) 2.101 5.342 ( 0.510 0.270 2.903) 2.960 5.507 ( -0.075 1.523 -2.033) 2.541 5.511 ( -0.238 1.178 2.392) 2.677 6.586 ( 0.512 0.432 -0.655) 0.937 6.594 ( 0.433 0.850 -0.119) 0.961 6.752 ( -0.617 -1.007 -0.048) 1.182 6.753 ( -0.714 -1.021 -0.168) 1.257 6.810 ( -0.403 -0.430 -0.809) 1.001 6.819 ( -0.526 -0.489 0.704) 1.006 7.426 ( 0.644 0.702 -1.306) 1.617 7.549 ( -0.121 -0.772 1.730) 1.899 7.577 ( 1.316 -0.749 -0.144) 1.521 7.632 ( -0.201 0.073 -0.691) 0.723 7.717 ( -2.202 2.527 -0.485) 3.386 7.809 ( -1.741 2.922 0.548) 3.446 7.910 ( 0.505 -2.882 -0.614) 2.989 7.966 ( -0.051 -0.315 -0.148) 0.352 8.442 ( 0.745 -6.366 11.841) 13.465 8.547 ( 0.677 -6.336 -10.303) 12.114 9.785 ( -0.404 -0.040 0.614) 0.737 9.812 ( -0.400 -0.109 -0.665) 0.784 ======================= Grid point 133 (61/72) ======================= q-point: ( 0.38 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.310 0.049 -4.963) 4.973 0.572 ( -0.137 1.725 -2.886) 3.365 0.695 ( 1.309 -3.376 -4.195) 5.541 0.710 ( 1.834 3.382 0.693) 3.909 0.761 ( 0.079 0.690 0.980) 1.202 0.786 ( -1.364 6.778 0.710) 6.950 0.805 ( 2.287 -5.553 5.911) 8.427 0.854 ( 1.581 -1.062 -3.984) 4.416 0.867 ( 1.523 -0.980 2.018) 2.711 0.903 ( -1.479 -0.734 -3.417) 3.795 1.090 ( 1.460 4.440 8.185) 9.426 1.117 ( 0.782 3.896 -8.236) 9.145 1.356 ( 0.070 -2.696 1.452) 3.063 1.385 ( -0.770 0.847 0.623) 1.304 1.427 ( -2.810 -0.800 -0.273) 2.934 1.473 ( -2.791 0.233 0.399) 2.829 1.558 ( 5.070 1.040 1.038) 5.278 1.580 ( 7.214 0.283 -0.820) 7.266 1.689 ( 0.013 -1.077 -0.841) 1.367 1.733 ( 1.066 -2.026 4.240) 4.818 1.826 ( 1.673 -3.483 3.870) 5.469 1.855 ( 0.302 -3.434 -3.668) 5.034 1.942 ( 1.594 -0.443 0.921) 1.893 2.003 ( -0.145 0.150 -0.873) 0.898 2.047 ( -0.278 -1.895 -0.297) 1.938 2.068 ( -1.044 -1.223 0.539) 1.696 2.243 ( -1.354 -0.413 -0.712) 1.584 2.260 ( -2.240 -1.659 0.477) 2.828 2.388 ( -1.262 -3.744 6.716) 7.792 2.412 ( -1.388 -2.511 -7.481) 8.012 2.662 ( 2.458 0.020 -0.737) 2.566 2.688 ( 1.098 -0.680 -0.851) 1.547 2.723 ( -0.907 -1.933 1.301) 2.501 2.774 ( -1.058 -0.413 0.607) 1.288 3.407 ( 0.039 -1.030 0.270) 1.066 3.423 ( -0.889 -0.548 0.406) 1.120 3.691 ( 0.469 1.028 -0.356) 1.185 3.705 ( -0.147 0.959 0.295) 1.014 4.024 ( 3.405 -1.945 -0.483) 3.951 4.099 ( 1.514 0.120 -1.139) 1.898 4.195 ( -2.626 -0.477 0.463) 2.708 4.227 ( -2.467 0.275 -0.289) 2.499 4.342 ( -0.388 0.565 3.117) 3.191 4.384 ( -1.843 -0.256 -2.231) 2.905 4.491 ( -0.419 -0.250 -0.424) 0.646 4.493 ( -0.268 0.426 0.091) 0.512 4.661 ( -0.150 0.596 1.189) 1.338 4.677 ( -0.712 0.711 -2.616) 2.803 4.916 ( 0.739 2.262 -4.038) 4.687 4.933 ( -0.331 1.257 4.756) 4.931 5.340 ( 0.643 0.427 -1.737) 1.901 5.350 ( 0.126 0.339 2.409) 2.436 5.506 ( 0.068 1.548 -2.294) 2.768 5.509 ( -0.184 1.259 2.537) 2.838 6.595 ( 0.370 0.368 -0.430) 0.676 6.599 ( 0.162 0.545 -0.024) 0.569 6.741 ( -0.415 -0.397 1.961) 2.043 6.743 ( -0.301 -0.630 -2.097) 2.210 6.807 ( 0.043 -0.758 -0.941) 1.209 6.812 ( -0.266 -0.724 0.910) 1.193 7.449 ( 1.747 0.984 -1.691) 2.623 7.526 ( -1.877 0.352 2.072) 2.818 7.613 ( 1.741 -1.253 0.361) 2.175 7.646 ( 1.456 0.801 -0.665) 1.790 7.678 ( -1.417 0.385 -0.739) 1.644 7.762 ( -3.031 1.339 -0.286) 3.326 7.903 ( -0.282 -1.690 -0.805) 1.893 7.944 ( -1.857 -0.458 1.123) 2.218 8.472 ( 1.464 -7.933 12.976) 15.279 8.539 ( -0.764 -7.316 -12.088) 14.150 9.784 ( 0.232 0.053 0.696) 0.736 9.803 ( -0.525 0.032 -0.716) 0.888 ======================= Grid point 134 (62/72) ======================= q-point: ( 0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -1.899 -0.352 -1.110) 2.228 0.540 ( 1.899 -0.352 1.110) 2.228 0.729 ( 1.202 -0.113 -2.730) 2.985 0.729 ( -1.202 -0.113 2.730) 2.985 0.758 ( -0.657 4.213 -1.556) 4.539 0.758 ( 0.657 4.213 1.556) 4.539 0.841 ( -1.547 -2.817 -6.506) 7.256 0.841 ( 1.547 -2.817 6.506) 7.256 0.894 ( 0.846 -0.728 -2.540) 2.774 0.894 ( -0.846 -0.728 2.540) 2.775 1.116 ( -0.527 4.756 -9.006) 10.199 1.116 ( 0.527 4.756 9.006) 10.199 1.368 ( -1.579 -1.770 -0.018) 2.372 1.368 ( 1.579 -1.770 0.018) 2.372 1.417 ( -0.630 0.188 -1.063) 1.250 1.417 ( 0.630 0.188 1.063) 1.250 1.640 ( -2.540 -0.801 -1.884) 3.262 1.640 ( 2.540 -0.801 1.884) 3.262 1.710 ( 3.236 -0.522 -2.754) 4.281 1.710 ( -3.236 -0.522 2.754) 4.281 1.852 ( -0.528 -3.495 -3.873) 5.243 1.852 ( 0.528 -3.495 3.873) 5.243 1.980 ( -0.803 -1.419 -1.969) 2.556 1.980 ( 0.803 -1.419 1.969) 2.556 2.051 ( 0.287 -0.975 -2.479) 2.679 2.051 ( -0.287 -0.975 2.479) 2.679 2.233 ( 0.460 -1.260 -0.746) 1.535 2.233 ( -0.460 -1.260 0.746) 1.535 2.385 ( -0.532 -3.160 -8.215) 8.818 2.385 ( 0.532 -3.160 8.215) 8.818 2.692 ( 1.042 -1.261 -0.956) 1.895 2.692 ( -1.042 -1.261 0.956) 1.895 2.739 ( -1.119 -0.641 -0.344) 1.334 2.739 ( 1.119 -0.641 0.344) 1.334 3.411 ( -0.158 -1.001 -0.091) 1.017 3.411 ( 0.158 -1.001 0.091) 1.017 3.700 ( 0.425 0.824 -0.363) 0.996 3.700 ( -0.425 0.824 0.363) 0.996 4.087 ( 0.032 -1.333 -3.207) 3.473 4.087 ( -0.032 -1.333 3.207) 3.473 4.183 ( -0.571 0.514 -0.486) 0.909 4.183 ( 0.571 0.514 0.486) 0.909 4.353 ( -1.061 0.426 -3.063) 3.269 4.353 ( 1.061 0.426 3.063) 3.269 4.489 ( 0.102 0.259 -0.451) 0.530 4.489 ( -0.102 0.259 0.451) 0.530 4.664 ( -0.289 0.795 -2.740) 2.867 4.664 ( 0.289 0.795 2.740) 2.867 4.927 ( 0.566 1.630 -4.697) 5.004 4.927 ( -0.566 1.630 4.697) 5.004 5.349 ( 0.306 0.402 -2.040) 2.102 5.349 ( -0.306 0.402 2.040) 2.102 5.507 ( 0.141 1.435 -2.498) 2.884 5.507 ( -0.141 1.435 2.498) 2.884 6.600 ( 0.136 0.389 -0.213) 0.464 6.600 ( -0.136 0.389 0.213) 0.464 6.739 ( -0.017 -0.380 -2.109) 2.143 6.739 ( 0.017 -0.380 2.109) 2.143 6.808 ( 0.132 -0.822 -1.554) 1.763 6.808 ( -0.132 -0.822 1.554) 1.763 7.487 ( 1.878 0.771 -2.130) 2.943 7.487 ( -1.878 0.771 2.130) 2.943 7.641 ( -1.222 -0.073 -0.918) 1.530 7.641 ( 1.221 -0.073 0.918) 1.530 7.702 ( -1.676 0.129 -1.279) 2.112 7.702 ( 1.676 0.129 1.279) 2.112 7.912 ( 0.276 -0.856 -2.787) 2.928 7.912 ( -0.276 -0.856 2.787) 2.928 8.509 ( -1.107 -7.982 -15.333) 17.322 8.509 ( 1.107 -7.982 15.333) 17.322 9.792 ( -0.481 0.111 -0.778) 0.921 9.792 ( 0.481 0.111 0.778) 0.921 ======================= Grid point 139 (63/72) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -6.176 1.237 -4.499) 7.740 0.469 ( 6.176 1.237 4.499) 7.740 0.644 ( -0.727 0.510 -6.661) 6.720 0.644 ( 0.727 0.510 6.661) 6.720 0.740 ( 1.927 -2.870 -0.810) 3.551 0.740 ( -1.927 -2.870 0.810) 3.551 0.885 ( -0.237 1.895 -0.973) 2.144 0.885 ( 0.237 1.895 0.973) 2.144 0.950 ( 0.805 9.941 -0.542) 9.989 0.950 ( -0.805 9.941 0.542) 9.989 1.128 ( 1.134 2.901 -7.017) 7.677 1.128 ( -1.134 2.901 7.017) 7.677 1.180 ( -3.360 0.179 -2.633) 4.273 1.180 ( 3.360 0.179 2.633) 4.273 1.393 ( -1.721 -0.825 -2.091) 2.830 1.393 ( 1.721 -0.825 2.091) 2.830 1.525 ( -0.766 -1.852 -2.187) 2.967 1.525 ( 0.766 -1.852 2.187) 2.967 1.634 ( -1.205 0.766 -4.109) 4.350 1.634 ( 1.205 0.766 4.109) 4.350 1.736 ( 0.823 -2.597 -2.386) 3.621 1.736 ( -0.823 -2.597 2.386) 3.621 1.982 ( 0.224 -2.277 -1.199) 2.584 1.982 ( -0.224 -2.277 1.199) 2.584 2.108 ( -1.576 -1.546 -0.348) 2.234 2.108 ( 1.576 -1.546 0.348) 2.234 2.322 ( 0.758 -1.618 -2.739) 3.271 2.322 ( -0.758 -1.618 2.739) 3.271 2.425 ( 1.008 1.655 -1.698) 2.577 2.425 ( -1.008 1.655 1.698) 2.577 2.671 ( 1.006 1.107 -0.551) 1.594 2.671 ( -1.006 1.107 0.551) 1.594 2.727 ( -1.049 0.401 -0.316) 1.167 2.727 ( 1.049 0.401 0.316) 1.167 3.447 ( -1.218 -0.605 0.069) 1.362 3.447 ( 1.218 -0.605 -0.069) 1.362 3.699 ( -3.060 1.209 -0.085) 3.291 3.699 ( 3.060 1.209 0.085) 3.291 3.917 ( -0.781 -0.741 -0.916) 1.413 3.917 ( 0.781 -0.741 0.916) 1.413 4.297 ( -0.403 0.508 -0.731) 0.977 4.297 ( 0.403 0.508 0.731) 0.977 4.414 ( -0.204 -2.071 -2.251) 3.066 4.414 ( 0.204 -2.071 2.251) 3.066 4.526 ( -0.505 -0.420 -0.424) 0.782 4.526 ( 0.505 -0.420 0.424) 0.782 4.648 ( 0.162 0.046 -0.795) 0.813 4.648 ( -0.162 0.046 0.795) 0.813 4.965 ( -0.052 2.024 -5.594) 5.949 4.965 ( 0.052 2.024 5.594) 5.949 5.340 ( -0.203 2.060 -2.871) 3.539 5.340 ( 0.203 2.060 2.871) 3.539 5.532 ( 0.183 0.182 -2.899) 2.911 5.532 ( -0.183 0.182 2.899) 2.911 6.604 ( -0.333 1.824 -0.758) 2.003 6.604 ( 0.333 1.824 0.758) 2.003 6.738 ( 0.050 -1.295 -1.025) 1.653 6.738 ( -0.050 -1.295 1.025) 1.653 6.819 ( 0.085 -1.678 -2.497) 3.009 6.819 ( -0.085 -1.678 2.497) 3.009 7.460 ( -1.256 0.182 -1.687) 2.111 7.460 ( 1.256 0.182 1.687) 2.111 7.655 ( -2.858 0.091 -1.562) 3.258 7.655 ( 2.858 0.091 1.562) 3.258 7.737 ( 4.057 -1.521 -3.129) 5.344 7.737 ( -4.057 -1.521 3.129) 5.344 7.922 ( 0.599 0.434 -4.488) 4.549 7.922 ( -0.599 0.434 4.488) 4.549 8.431 ( 0.995 -1.298 -3.879) 4.210 8.431 ( -0.995 -1.298 3.879) 4.210 9.810 ( 0.368 -0.202 -0.382) 0.568 9.810 ( -0.368 -0.202 0.382) 0.568 ======================= Grid point 141 (64/72) ======================= q-point: ( 0.12 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( -1.764 -2.366 -8.833) 9.313 0.564 ( 3.148 -2.827 2.964) 5.166 0.604 ( -2.028 1.150 -5.256) 5.749 0.653 ( -0.763 0.897 2.831) 3.067 0.721 ( -0.466 -4.723 1.540) 4.990 0.790 ( 2.283 -0.859 -1.676) 2.960 0.862 ( -1.978 1.603 -2.341) 3.459 0.885 ( -0.040 1.319 0.061) 1.321 0.922 ( -0.407 10.235 1.412) 10.340 0.990 ( 1.914 9.450 0.412) 9.651 1.076 ( -0.748 1.899 3.757) 4.276 1.133 ( 0.987 3.014 -4.607) 5.593 1.256 ( 6.780 0.149 1.896) 7.042 1.310 ( 5.235 2.132 1.214) 5.782 1.379 ( 2.688 -1.174 -0.728) 3.022 1.430 ( 1.464 -0.769 1.791) 2.438 1.487 ( -0.507 -0.231 0.828) 0.998 1.551 ( 0.062 -1.480 -0.421) 1.540 1.605 ( -1.012 0.049 -1.813) 2.077 1.681 ( 2.379 0.777 1.949) 3.172 1.711 ( -1.463 -3.586 1.456) 4.138 1.753 ( 0.790 -1.894 -1.151) 2.353 1.978 ( -0.009 -1.672 -0.099) 1.675 1.991 ( 0.126 -4.233 -0.844) 4.319 2.046 ( -3.528 -0.721 0.202) 3.607 2.095 ( -2.711 -0.760 1.048) 3.005 2.300 ( -1.481 -2.063 3.021) 3.947 2.325 ( -0.847 -1.626 -1.079) 2.127 2.386 ( -2.480 -0.118 0.918) 2.647 2.430 ( -0.768 0.245 -3.372) 3.467 2.651 ( -0.707 2.076 -0.227) 2.205 2.676 ( -0.534 0.659 0.025) 0.849 2.713 ( -0.073 -0.213 -0.133) 0.262 2.754 ( 1.169 -0.215 0.723) 1.391 3.422 ( -1.251 -0.033 0.221) 1.270 3.460 ( -0.186 -0.659 0.323) 0.757 3.668 ( 0.292 1.741 0.273) 1.786 3.751 ( 1.202 1.027 0.589) 1.687 3.914 ( 0.516 -0.575 -0.841) 1.142 3.954 ( 3.336 -1.762 -0.257) 3.781 4.274 ( -1.461 -0.056 0.046) 1.463 4.300 ( -0.855 0.569 0.287) 1.066 4.400 ( -0.696 -2.281 -2.103) 3.180 4.405 ( -1.194 -0.735 2.116) 2.539 4.511 ( -0.691 0.231 -0.684) 0.999 4.524 ( -0.757 -0.352 0.038) 0.836 4.656 ( 0.713 -0.289 -0.131) 0.780 4.663 ( 1.291 -0.305 -1.540) 2.033 4.961 ( -0.027 2.303 -4.225) 4.812 4.969 ( -0.056 1.913 5.427) 5.754 5.336 ( 0.131 1.769 -1.817) 2.539 5.350 ( 0.544 1.988 2.008) 2.878 5.530 ( -0.160 0.266 3.070) 3.085 5.533 ( 0.137 0.502 -2.489) 2.543 6.599 ( -0.094 1.508 -0.965) 1.793 6.611 ( 0.294 1.645 0.291) 1.696 6.736 ( -0.160 -1.215 0.020) 1.226 6.737 ( -0.128 -1.251 -0.082) 1.260 6.810 ( -0.789 -1.335 -0.417) 1.606 6.812 ( -0.666 -1.527 0.303) 1.693 7.440 ( -0.351 1.087 -1.274) 1.711 7.491 ( 1.673 -0.833 0.986) 2.113 7.600 ( -1.622 1.059 -0.250) 1.953 7.664 ( -2.311 0.302 0.700) 2.434 7.751 ( 3.672 -0.942 1.604) 4.116 7.806 ( 2.496 -2.847 -4.749) 6.073 7.896 ( -1.590 1.305 4.168) 4.648 7.942 ( 1.258 -0.159 -1.156) 1.716 8.375 ( -3.981 -2.399 3.472) 5.802 8.433 ( -0.988 -4.070 -3.297) 5.330 9.796 ( -0.781 -0.006 0.373) 0.866 9.813 ( -0.103 -0.351 -0.406) 0.547 ======================= Grid point 142 (65/72) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 5.027 -10.190 -10.578) 15.524 0.560 ( -1.893 0.991 -5.965) 6.337 0.611 ( 1.830 -5.187 2.804) 6.173 0.636 ( -1.009 0.923 3.213) 3.491 0.712 ( -0.505 -3.725 2.196) 4.353 0.792 ( -1.541 -0.940 -2.865) 3.386 0.832 ( -0.441 -0.174 0.026) 0.475 0.885 ( -0.184 -0.125 -0.296) 0.371 0.943 ( 2.252 10.881 0.443) 11.121 1.017 ( 0.869 9.903 0.598) 9.959 1.107 ( 2.892 2.935 3.642) 5.499 1.158 ( 1.292 3.330 -4.346) 5.625 1.298 ( -0.346 -2.069 -0.157) 2.104 1.422 ( 3.816 0.166 -0.840) 3.910 1.433 ( 1.794 1.589 1.803) 2.999 1.479 ( 2.960 1.406 1.269) 3.514 1.505 ( 1.065 1.541 -1.822) 2.613 1.565 ( 0.009 -0.119 2.578) 2.581 1.589 ( 2.630 -1.887 0.320) 3.253 1.676 ( -1.155 -2.425 2.437) 3.627 1.734 ( 2.047 -1.592 1.477) 2.985 1.766 ( 0.746 -2.811 -1.857) 3.450 1.950 ( -2.297 -3.988 -0.353) 4.616 1.989 ( -0.990 -4.219 -0.970) 4.441 2.009 ( -0.496 0.470 0.264) 0.732 2.048 ( -1.182 -1.569 1.436) 2.433 2.265 ( -2.296 -1.680 2.381) 3.710 2.287 ( -2.675 -0.995 -0.105) 2.856 2.339 ( -2.234 -2.791 2.387) 4.299 2.397 ( -2.242 -2.544 -5.117) 6.139 2.649 ( 0.402 1.394 -1.161) 1.858 2.668 ( -0.027 0.512 0.432) 0.670 2.708 ( -0.611 -1.096 -0.081) 1.258 2.767 ( 0.006 -1.002 0.938) 1.372 3.401 ( -0.882 -0.096 0.315) 0.942 3.439 ( -1.730 -0.641 0.585) 1.935 3.694 ( 1.618 1.611 0.101) 2.286 3.746 ( -1.125 1.231 0.301) 1.695 3.941 ( 2.457 -0.536 -0.467) 2.558 4.030 ( 3.868 -2.009 -0.493) 4.387 4.239 ( -2.249 -0.189 0.309) 2.278 4.266 ( -2.250 -0.284 -0.086) 2.270 4.378 ( -1.411 0.739 1.864) 2.452 4.393 ( -0.167 -1.046 -1.399) 1.755 4.495 ( -0.865 -0.043 -0.929) 1.270 4.509 ( -0.527 0.211 -0.158) 0.589 4.667 ( 0.344 -0.013 0.059) 0.350 4.683 ( 0.708 -0.479 -2.295) 2.449 4.960 ( 0.160 2.431 -3.597) 4.344 4.969 ( -0.199 2.037 5.138) 5.531 5.342 ( 0.534 1.313 -1.632) 2.162 5.361 ( 0.388 1.633 1.858) 2.504 5.530 ( -0.027 0.627 2.977) 3.043 5.535 ( 0.136 0.969 -2.175) 2.385 6.599 ( 0.169 0.943 -0.875) 1.298 6.614 ( 0.020 1.161 0.030) 1.162 6.732 ( -0.183 -1.073 -1.061) 1.520 6.734 ( -0.188 -0.938 1.041) 1.413 6.795 ( -0.547 -1.046 -1.049) 1.579 6.800 ( -0.572 -1.293 0.983) 1.722 7.448 ( 1.130 1.630 -1.213) 2.325 7.527 ( 1.902 -1.221 0.501) 2.315 7.580 ( -0.705 0.915 0.102) 1.160 7.642 ( -0.070 0.842 0.654) 1.068 7.752 ( -2.667 0.640 -1.919) 3.347 7.844 ( 0.834 -2.816 0.961) 3.090 7.871 ( -1.276 2.460 1.522) 3.161 7.959 ( 0.042 -0.077 -0.749) 0.754 8.304 ( -2.975 -7.196 5.540) 9.557 8.400 ( -1.971 -8.519 -5.137) 10.142 9.785 ( -0.322 0.119 0.441) 0.559 9.808 ( -0.318 -0.375 -0.465) 0.677 ======================= Grid point 143 (66/72) ======================= q-point: ( 0.38 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 1.542 -5.893 -10.235) 11.911 0.561 ( 1.811 -3.554 -2.205) 4.558 0.595 ( -1.733 -5.836 2.340) 6.522 0.651 ( 1.557 -3.849 1.717) 4.493 0.710 ( 0.377 -1.373 2.491) 2.869 0.779 ( -0.125 -2.736 -0.612) 2.806 0.826 ( -0.123 -0.262 0.300) 0.417 0.872 ( -1.122 -0.038 -0.722) 1.335 0.986 ( 1.754 11.803 0.072) 11.933 1.026 ( -0.017 11.032 0.007) 11.032 1.162 ( 2.292 3.143 4.682) 6.087 1.180 ( 1.644 3.247 -5.415) 6.525 1.308 ( 1.229 -1.758 0.430) 2.188 1.403 ( -1.032 0.390 -1.765) 2.082 1.429 ( -3.230 1.433 1.082) 3.695 1.484 ( -2.754 1.027 -0.275) 2.952 1.573 ( 2.302 0.302 2.200) 3.198 1.585 ( 5.267 0.381 -0.916) 5.360 1.655 ( 0.639 -2.548 0.293) 2.643 1.684 ( 2.308 -2.889 2.836) 4.660 1.762 ( 0.791 -2.588 4.657) 5.386 1.779 ( 0.464 -3.932 -4.922) 6.317 1.922 ( -0.391 -3.912 -1.127) 4.090 1.952 ( -1.778 -4.781 1.266) 5.256 2.016 ( 0.628 -0.946 -1.341) 1.757 2.039 ( -0.445 -1.320 1.464) 2.021 2.221 ( -1.897 -1.482 0.867) 2.559 2.239 ( -2.156 -0.713 0.025) 2.271 2.308 ( -1.003 -3.831 4.843) 6.256 2.348 ( -2.259 -3.946 -6.015) 7.540 2.656 ( 0.403 -0.577 -1.518) 1.673 2.684 ( 1.463 -0.195 0.041) 1.476 2.690 ( -1.042 -0.956 0.508) 1.502 2.755 ( -1.322 -1.487 0.915) 2.190 3.389 ( -0.423 -0.835 0.235) 0.965 3.406 ( -1.483 -1.114 0.412) 1.900 3.714 ( 0.485 1.306 -0.122) 1.398 3.727 ( -0.667 1.135 0.260) 1.342 4.003 ( 3.697 -0.156 -0.648) 3.757 4.086 ( 1.545 -1.384 0.202) 2.084 4.191 ( -2.251 0.037 0.186) 2.259 4.222 ( -2.256 -0.656 -0.305) 2.369 4.362 ( -0.278 1.380 2.432) 2.810 4.385 ( -0.646 0.370 -1.821) 1.967 4.485 ( -0.058 -0.223 -0.948) 0.976 4.500 ( -0.492 0.059 0.056) 0.498 4.672 ( 0.229 0.462 0.687) 0.859 4.686 ( -0.182 0.188 -2.197) 2.212 4.962 ( 0.272 2.325 -3.504) 4.214 4.968 ( -0.226 2.137 4.508) 4.994 5.353 ( 0.621 1.004 -1.562) 1.958 5.366 ( -0.005 1.227 1.692) 2.091 5.532 ( 0.069 1.028 2.723) 2.911 5.536 ( 0.080 1.243 -2.167) 2.500 6.603 ( 0.258 0.533 -0.585) 0.832 6.612 ( -0.190 0.669 0.047) 0.697 6.729 ( -0.023 -0.774 -1.057) 1.310 6.731 ( -0.143 -0.636 1.087) 1.268 6.788 ( -0.120 -1.094 -1.191) 1.622 6.792 ( -0.335 -1.227 1.176) 1.732 7.477 ( 1.743 1.843 -1.243) 2.825 7.540 ( -1.046 1.051 1.118) 1.857 7.587 ( 1.762 -1.414 -0.177) 2.266 7.657 ( 0.842 -0.160 0.980) 1.302 7.696 ( -1.787 1.946 -1.386) 2.984 7.809 ( -3.773 4.031 -0.103) 5.522 7.866 ( 0.685 -2.092 0.782) 2.336 7.937 ( -2.098 0.065 -0.141) 2.104 8.282 ( 0.276 -11.332 6.595) 13.114 8.356 ( -2.227 -11.475 -6.258) 13.259 9.785 ( 0.268 0.114 0.465) 0.549 9.801 ( -0.358 -0.231 -0.470) 0.634 ======================= Grid point 144 (67/72) ======================= q-point: ( 0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 2.905 -2.982 -3.183) 5.240 0.511 ( -2.905 -2.982 3.183) 5.240 0.646 ( 1.728 -7.622 -2.169) 8.111 0.646 ( -1.729 -7.622 2.169) 8.111 0.745 ( -2.205 -1.983 -2.936) 4.173 0.745 ( 2.205 -1.983 2.936) 4.173 0.844 ( -1.547 0.489 -0.740) 1.783 0.844 ( 1.547 0.489 0.740) 1.783 1.013 ( -0.558 11.381 -0.277) 11.398 1.013 ( 0.558 11.381 0.277) 11.398 1.194 ( -0.142 3.281 -7.352) 8.052 1.194 ( 0.142 3.281 7.352) 8.052 1.350 ( -3.407 -0.035 0.042) 3.407 1.350 ( 3.407 -0.035 -0.042) 3.407 1.428 ( 2.482 1.164 -1.305) 3.036 1.428 ( -2.482 1.164 1.305) 3.036 1.616 ( -1.472 -1.827 -1.558) 2.816 1.616 ( 1.472 -1.827 1.558) 2.816 1.689 ( 2.273 -1.601 -1.263) 3.053 1.689 ( -2.273 -1.601 1.263) 3.053 1.775 ( -0.420 -4.003 -5.926) 7.163 1.775 ( 0.420 -4.003 5.926) 7.163 1.928 ( 0.873 -4.647 -1.506) 4.963 1.928 ( -0.873 -4.647 1.506) 4.963 2.028 ( 0.417 -0.980 -2.078) 2.335 2.028 ( -0.417 -0.980 2.078) 2.335 2.209 ( -0.413 -1.089 -0.955) 1.506 2.209 ( 0.413 -1.089 0.955) 1.506 2.311 ( -0.934 -4.074 -6.222) 7.496 2.311 ( 0.934 -4.074 6.222) 7.496 2.668 ( 0.879 -1.295 -1.465) 2.144 2.668 ( -0.879 -1.295 1.465) 2.144 2.722 ( 1.241 -0.973 -0.514) 1.658 2.722 ( -1.241 -0.973 0.514) 1.658 3.388 ( -0.118 -1.333 -0.187) 1.351 3.388 ( 0.118 -1.333 0.187) 1.351 3.719 ( 0.213 1.133 -0.374) 1.212 3.719 ( -0.213 1.133 0.374) 1.212 4.070 ( -0.056 -0.338 -1.505) 1.544 4.070 ( 0.056 -0.338 1.505) 1.544 4.184 ( -0.828 -0.438 -0.396) 1.017 4.184 ( 0.828 -0.438 0.396) 1.017 4.369 ( -0.618 1.235 -2.652) 2.990 4.369 ( 0.618 1.235 2.652) 2.990 4.490 ( 0.490 -0.184 -0.555) 0.763 4.490 ( -0.491 -0.184 0.555) 0.763 4.678 ( -0.340 0.651 -1.711) 1.862 4.678 ( 0.340 0.651 1.711) 1.862 4.965 ( 0.260 2.192 -4.169) 4.717 4.965 ( -0.260 2.192 4.169) 4.717 5.362 ( 0.284 0.982 -2.674) 2.863 5.362 ( -0.284 0.982 2.674) 2.863 5.535 ( -0.028 1.257 -2.419) 2.727 5.535 ( 0.028 1.257 2.419) 2.727 6.608 ( 0.135 0.431 -0.424) 0.620 6.608 ( -0.135 0.431 0.424) 0.620 6.729 ( 0.095 -0.571 -1.063) 1.210 6.729 ( -0.095 -0.571 1.063) 1.210 6.788 ( 0.132 -1.193 -1.484) 1.908 6.788 ( -0.132 -1.193 1.484) 1.908 7.510 ( 0.831 1.686 -1.624) 2.485 7.510 ( -0.831 1.686 1.624) 2.485 7.628 ( -1.512 -1.479 -0.584) 2.194 7.628 ( 1.512 -1.479 0.584) 2.194 7.731 ( -3.722 3.496 -0.389) 5.121 7.731 ( 3.722 3.496 0.389) 5.121 7.893 ( -1.010 -0.887 -1.945) 2.364 7.893 ( 1.010 -0.887 1.945) 2.364 8.310 ( -1.016 -12.317 -11.193) 16.674 8.310 ( 1.016 -12.317 11.193) 16.674 9.793 ( -0.376 -0.018 -0.566) 0.680 9.793 ( 0.376 -0.018 0.566) 0.680 ======================= Grid point 149 (68/72) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -1.974 0.172 -2.456) 3.156 0.476 ( 1.974 0.172 2.456) 3.156 0.610 ( -0.851 -2.712 -0.994) 3.011 0.610 ( 0.851 -2.712 0.994) 3.011 0.748 ( -1.021 1.944 -0.443) 2.240 0.748 ( 1.021 1.944 0.443) 2.240 0.908 ( -0.182 0.821 -0.555) 1.008 0.908 ( 0.182 0.821 0.555) 1.008 1.084 ( -0.316 2.590 -0.965) 2.782 1.084 ( 0.316 2.590 0.965) 2.782 1.163 ( -2.958 1.720 -0.911) 3.541 1.163 ( 2.958 1.720 0.911) 3.541 1.182 ( -3.076 -0.324 -2.087) 3.731 1.182 ( 3.076 -0.324 2.087) 3.731 1.425 ( -1.063 3.671 -1.197) 4.004 1.425 ( 1.063 3.671 1.197) 4.004 1.502 ( -0.420 0.399 -2.247) 2.321 1.502 ( 0.420 0.399 2.247) 2.321 1.598 ( 1.643 -5.250 -5.807) 7.999 1.598 ( -1.643 -5.250 5.807) 7.999 1.737 ( -1.161 2.874 -5.691) 6.480 1.737 ( 1.161 2.874 5.691) 6.480 1.907 ( -0.788 -4.547 -0.907) 4.703 1.907 ( 0.788 -4.547 0.907) 4.703 2.082 ( -0.880 -0.726 -0.837) 1.415 2.082 ( 0.880 -0.726 0.837) 1.415 2.310 ( 0.458 -0.029 -0.970) 1.073 2.310 ( -0.458 -0.029 0.970) 1.073 2.454 ( 0.380 1.024 -0.693) 1.293 2.454 ( -0.380 1.024 0.693) 1.293 2.680 ( 0.237 0.086 -0.204) 0.324 2.680 ( -0.237 0.086 0.204) 0.324 2.737 ( -0.540 0.412 0.042) 0.680 2.737 ( 0.540 0.412 -0.042) 0.680 3.439 ( -0.500 -0.204 -0.008) 0.540 3.439 ( 0.500 -0.204 0.008) 0.540 3.710 ( -1.397 0.195 0.054) 1.412 3.710 ( 1.397 0.195 -0.054) 1.412 3.907 ( -0.220 -0.248 -0.388) 0.510 3.907 ( 0.220 -0.248 0.388) 0.510 4.315 ( -0.691 1.116 -0.339) 1.356 4.315 ( 0.691 1.116 0.339) 1.356 4.376 ( -0.632 -1.644 -0.901) 1.979 4.376 ( 0.632 -1.644 0.901) 1.979 4.521 ( -0.117 -0.117 -0.123) 0.206 4.521 ( 0.117 -0.117 0.123) 0.206 4.652 ( 0.205 0.224 -0.443) 0.537 4.652 ( -0.205 0.224 0.443) 0.537 4.987 ( -0.033 0.473 -2.147) 2.199 4.987 ( 0.033 0.473 2.147) 2.199 5.384 ( -0.089 1.927 -1.566) 2.485 5.384 ( 0.089 1.927 1.566) 2.485 5.523 ( 0.148 -0.733 -1.746) 1.899 5.523 ( -0.148 -0.733 1.746) 1.899 6.636 ( -0.229 1.268 -0.384) 1.344 6.636 ( 0.229 1.268 0.384) 1.344 6.717 ( -0.018 -0.790 -0.497) 0.933 6.717 ( 0.018 -0.790 0.497) 0.933 6.792 ( 0.020 -0.917 -1.120) 1.448 6.792 ( -0.020 -0.917 1.120) 1.448 7.472 ( -0.399 0.643 -0.795) 1.098 7.472 ( 0.399 0.643 0.795) 1.098 7.661 ( 0.077 0.563 -2.430) 2.495 7.661 ( -0.077 0.563 2.430) 2.495 7.704 ( 2.385 -1.642 -3.194) 4.311 7.704 ( -2.385 -1.642 3.194) 4.311 7.909 ( -0.109 -0.848 -2.113) 2.279 7.909 ( 0.109 -0.848 2.113) 2.279 8.425 ( 0.149 0.166 -1.920) 1.933 8.425 ( -0.149 0.166 1.920) 1.933 9.806 ( 0.137 -0.103 -0.159) 0.234 9.806 ( -0.137 -0.103 0.159) 0.234 ======================= Grid point 151 (69/72) ======================= q-point: ( 0.12 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -5.009 4.055 -2.759) 7.010 0.482 ( -1.115 -4.399 1.971) 4.948 0.604 ( 0.235 -0.491 -0.801) 0.968 0.632 ( 1.034 -3.533 0.730) 3.753 0.699 ( -2.085 3.217 -1.536) 4.130 0.762 ( -0.908 -2.615 -1.091) 2.976 0.878 ( -2.217 0.575 -2.039) 3.066 0.887 ( -1.698 -0.089 -0.728) 1.850 1.069 ( -0.268 3.620 1.426) 3.900 1.095 ( 0.878 0.508 1.686) 1.967 1.143 ( 1.373 4.366 -0.158) 4.580 1.174 ( 2.325 0.615 -1.399) 2.782 1.287 ( 7.428 3.126 0.214) 8.062 1.328 ( 8.833 -1.062 0.454) 8.908 1.400 ( -0.986 4.756 -0.799) 4.923 1.443 ( 0.783 1.767 0.542) 2.007 1.488 ( 0.216 -0.207 0.845) 0.896 1.535 ( 1.088 -1.436 0.343) 1.834 1.572 ( -0.710 -2.267 5.916) 6.376 1.636 ( 2.313 -4.258 -5.044) 6.994 1.705 ( -1.692 3.012 -5.216) 6.257 1.756 ( 0.291 0.290 4.250) 4.270 1.887 ( -1.523 -3.622 -0.188) 3.934 1.919 ( 0.192 -4.437 0.801) 4.512 2.041 ( -2.503 0.789 0.574) 2.686 2.069 ( -2.126 -1.879 1.808) 3.365 2.288 ( -1.793 0.568 1.237) 2.251 2.303 ( -1.161 -0.864 -0.647) 1.586 2.401 ( -4.101 1.318 -0.089) 4.309 2.424 ( -3.388 -0.926 -1.493) 3.816 2.673 ( -0.417 0.740 -0.766) 1.144 2.685 ( 0.042 -0.341 -0.758) 0.832 2.724 ( -0.802 1.387 0.648) 1.728 2.746 ( 0.191 -0.785 0.583) 0.996 3.429 ( -0.740 0.695 0.178) 1.031 3.445 ( -0.264 -0.908 0.272) 0.984 3.707 ( 0.935 2.314 0.301) 2.514 3.746 ( 1.476 -1.468 0.327) 2.108 3.910 ( 0.791 0.272 -0.343) 0.904 3.924 ( 1.937 -1.228 -0.003) 2.293 4.285 ( -1.937 1.091 -0.072) 2.224 4.304 ( -1.956 -0.509 0.033) 2.021 4.374 ( 0.547 -0.099 -0.442) 0.711 4.388 ( 0.201 -1.157 0.662) 1.348 4.514 ( -0.530 0.177 -0.412) 0.694 4.518 ( -0.403 -0.245 -0.226) 0.523 4.654 ( 0.494 0.243 -0.452) 0.712 4.660 ( 0.662 -0.240 -1.121) 1.324 4.988 ( 0.178 0.733 -1.560) 1.733 4.991 ( 0.201 0.426 2.366) 2.412 5.379 ( -0.237 2.099 -0.596) 2.194 5.388 ( 0.082 1.320 0.719) 1.506 5.525 ( 0.283 -0.380 1.521) 1.593 5.530 ( 0.511 -0.659 -0.906) 1.231 6.629 ( -0.486 1.380 -0.629) 1.593 6.637 ( -0.223 0.719 -0.001) 0.753 6.716 ( -0.035 -0.673 -0.392) 0.780 6.718 ( 0.010 -0.726 0.493) 0.877 6.787 ( -0.434 -0.778 -0.993) 1.334 6.787 ( -0.439 -0.835 0.985) 1.364 7.466 ( 0.125 1.311 -0.562) 1.432 7.482 ( 0.714 -0.406 0.376) 0.903 7.630 ( -1.021 2.103 0.974) 2.532 7.663 ( -1.288 -0.802 2.497) 2.922 7.727 ( 3.359 -0.630 -1.688) 3.812 7.751 ( 1.876 -2.783 -5.401) 6.359 7.905 ( 0.319 0.618 2.679) 2.768 7.927 ( 1.337 -1.346 1.877) 2.669 8.358 ( -6.125 0.372 0.390) 6.148 8.379 ( -4.924 -1.862 -1.040) 5.366 9.799 ( -0.542 0.243 0.135) 0.609 9.805 ( -0.274 -0.420 -0.170) 0.529 ======================= Grid point 152 (70/72) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -1.061 2.962 -3.641) 4.812 0.458 ( -1.166 -8.330 2.530) 8.784 0.596 ( -1.787 1.960 -3.871) 4.693 0.636 ( -0.692 -2.120 -0.489) 2.283 0.684 ( 0.658 0.920 -0.207) 1.149 0.730 ( -1.337 -4.084 -2.427) 4.935 0.840 ( -1.248 0.981 -0.466) 1.655 0.864 ( -0.633 -1.418 -0.130) 1.558 1.095 ( 2.949 4.493 1.843) 5.682 1.135 ( 3.105 -0.018 0.864) 3.223 1.176 ( 1.733 5.721 -0.544) 6.003 1.231 ( 3.061 0.200 -1.234) 3.306 1.326 ( -2.286 7.612 -0.208) 7.951 1.432 ( 1.528 0.720 -0.261) 1.710 1.450 ( -0.569 -0.955 -0.351) 1.166 1.479 ( 4.980 -2.152 1.129) 5.541 1.523 ( 4.229 -0.285 1.198) 4.405 1.545 ( 1.730 -2.651 0.299) 3.179 1.588 ( 1.258 3.954 4.493) 6.116 1.660 ( -2.038 3.449 -5.017) 6.420 1.684 ( 2.100 -4.299 -2.381) 5.345 1.760 ( 0.139 -2.580 2.968) 3.935 1.834 ( -3.737 -2.153 0.877) 4.401 1.902 ( -2.200 -5.323 1.286) 5.901 2.013 ( -0.432 0.399 0.400) 0.712 2.029 ( -1.291 -1.046 1.298) 2.109 2.247 ( -2.412 0.381 1.511) 2.872 2.268 ( -2.343 -1.268 -0.116) 2.666 2.320 ( -3.793 0.440 -0.034) 3.819 2.348 ( -3.887 -2.307 -2.515) 5.172 2.663 ( -0.627 0.736 -1.125) 1.483 2.679 ( -0.648 -0.685 -0.670) 1.157 2.709 ( -0.677 1.651 0.545) 1.866 2.742 ( -0.635 -1.616 0.839) 1.928 3.407 ( -1.447 0.677 0.331) 1.631 3.423 ( -1.812 -0.940 0.455) 2.091 3.728 ( 0.807 1.823 0.203) 2.004 3.752 ( -0.523 -0.547 0.287) 0.809 3.948 ( 3.135 1.267 -0.214) 3.388 3.985 ( 3.865 -2.466 -0.131) 4.587 4.244 ( -2.327 0.607 0.023) 2.405 4.257 ( -2.619 -0.661 -0.098) 2.703 4.385 ( 0.478 0.101 0.171) 0.517 4.387 ( -0.133 0.089 0.381) 0.413 4.499 ( -0.919 0.384 -0.687) 1.210 4.507 ( -0.674 -0.393 -0.339) 0.851 4.667 ( 0.712 0.185 -0.583) 0.938 4.674 ( 0.768 -0.497 -1.532) 1.784 4.991 ( 0.255 0.998 -1.357) 1.704 4.996 ( 0.138 0.589 2.388) 2.463 5.375 ( -0.038 1.775 -0.575) 1.866 5.388 ( -0.124 0.704 0.765) 1.047 5.534 ( 0.514 0.100 1.530) 1.617 5.540 ( 0.537 -0.293 -0.715) 0.941 6.619 ( -0.393 1.024 -0.620) 1.260 6.629 ( -0.499 0.184 -0.232) 0.580 6.716 ( 0.063 -0.412 -0.242) 0.482 6.719 ( 0.063 -0.577 0.400) 0.705 6.777 ( -0.414 -0.583 -0.830) 1.096 6.779 ( -0.436 -0.733 0.850) 1.204 7.481 ( 1.376 1.601 -0.527) 2.176 7.506 ( 1.733 -1.124 -0.017) 2.066 7.612 ( -1.106 2.390 0.414) 2.666 7.650 ( -0.487 -0.756 1.695) 1.919 7.748 ( -0.489 0.259 -3.188) 3.236 7.784 ( 1.790 -2.993 -0.301) 3.500 7.927 ( 1.386 2.899 1.944) 3.755 7.961 ( 1.575 -0.412 1.242) 2.048 8.211 ( -8.374 -1.672 0.807) 8.577 8.256 ( -7.068 -5.926 -1.899) 9.417 9.790 ( -0.287 0.386 0.151) 0.504 9.799 ( -0.289 -0.530 -0.181) 0.630 ======================= Grid point 153 (71/72) ======================= q-point: ( 0.38 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 2.774 -2.514 -4.691) 6.001 0.437 ( -1.464 -8.889 2.888) 9.461 0.551 ( -1.648 1.331 -2.827) 3.533 0.596 ( -2.876 -3.046 -1.501) 4.450 0.709 ( 1.705 0.723 0.140) 1.857 0.731 ( 0.835 -1.766 -1.555) 2.497 0.833 ( 0.411 0.946 0.518) 1.154 0.856 ( -0.318 -1.304 -0.139) 1.350 1.170 ( 3.813 5.402 1.963) 6.897 1.189 ( 1.396 3.718 1.043) 4.106 1.211 ( 2.144 3.097 -1.690) 4.129 1.278 ( 0.621 -0.473 -0.261) 0.823 1.283 ( -0.056 6.712 -0.495) 6.731 1.403 ( -2.849 -2.694 0.262) 3.930 1.443 ( 0.181 1.925 -1.519) 2.459 1.520 ( 0.208 -2.811 2.274) 3.622 1.557 ( -1.940 2.879 -0.481) 3.505 1.600 ( 0.218 1.403 -0.309) 1.453 1.612 ( 2.172 -0.970 0.228) 2.390 1.643 ( 1.711 -1.867 1.083) 2.754 1.719 ( 1.295 -1.732 -1.779) 2.800 1.762 ( -1.453 2.782 3.279) 4.538 1.783 ( 0.505 -8.018 -0.850) 8.078 1.853 ( -2.364 -5.886 0.958) 6.415 2.013 ( 0.364 0.387 -0.277) 0.599 2.023 ( 0.031 -0.573 0.898) 1.066 2.206 ( -1.594 0.172 1.270) 2.046 2.223 ( -2.044 -1.122 0.101) 2.334 2.266 ( -1.788 -0.608 0.902) 2.093 2.283 ( -2.543 -2.428 -2.950) 4.590 2.650 ( -0.493 0.116 -0.957) 1.083 2.662 ( -0.969 -1.060 -0.010) 1.436 2.702 ( 0.001 1.060 0.041) 1.061 2.726 ( -0.998 -1.441 0.610) 1.856 3.380 ( -1.227 -0.056 0.260) 1.256 3.387 ( -1.678 -0.795 0.324) 1.885 3.736 ( 0.078 0.827 0.068) 0.833 3.741 ( -0.460 0.274 0.168) 0.561 4.017 ( 3.624 1.532 -0.262) 3.943 4.053 ( 2.743 -1.998 0.061) 3.395 4.196 ( -2.414 0.509 0.080) 2.468 4.208 ( -2.385 -0.756 -0.101) 2.504 4.386 ( 0.103 0.937 1.237) 1.555 4.392 ( 0.159 0.206 -0.739) 0.784 4.484 ( -0.412 0.232 -0.723) 0.864 4.494 ( -0.674 -0.611 -0.124) 0.918 4.679 ( 0.557 0.351 -0.135) 0.673 4.685 ( 0.387 -0.250 -1.270) 1.351 4.995 ( 0.211 1.085 -1.467) 1.837 4.999 ( -0.037 0.812 2.135) 2.285 5.376 ( 0.158 1.191 -0.654) 1.368 5.385 ( -0.245 0.455 0.802) 0.954 5.544 ( 0.393 0.361 1.319) 1.423 5.548 ( 0.300 0.096 -0.783) 0.844 6.614 ( -0.128 0.536 -0.407) 0.686 6.620 ( -0.413 0.024 -0.151) 0.441 6.718 ( 0.141 -0.254 -0.169) 0.336 6.720 ( 0.059 -0.411 0.266) 0.493 6.771 ( -0.185 -0.543 -0.742) 0.938 6.772 ( -0.280 -0.679 0.772) 1.066 7.513 ( 1.858 1.867 -0.530) 2.687 7.544 ( 2.041 -1.265 -0.204) 2.410 7.585 ( -1.491 1.959 0.305) 2.481 7.631 ( -1.734 -2.328 0.687) 2.983 7.755 ( 2.012 3.922 -0.188) 4.412 7.821 ( 2.301 -2.741 0.876) 3.684 7.924 ( -2.641 7.446 -1.944) 8.136 7.965 ( -2.050 3.558 1.587) 4.403 8.082 ( -3.409 -8.767 1.787) 9.575 8.135 ( -4.651 -11.147 -2.234) 12.284 9.789 ( 0.110 0.252 0.159) 0.318 9.795 ( -0.139 -0.382 -0.170) 0.441 ======================= Grid point 154 (72/72) ======================= q-point: ( 0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.25e-05 5.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 2.328 -6.562 -4.050) 8.055 0.401 ( -2.328 -6.562 4.050) 8.055 0.550 ( -1.334 -1.674 -0.273) 2.158 0.550 ( 1.334 -1.674 0.273) 2.158 0.735 ( -0.617 0.160 -0.825) 1.043 0.735 ( 0.617 0.160 0.825) 1.043 0.846 ( -0.685 -0.067 -0.457) 0.826 0.846 ( 0.685 -0.067 0.457) 0.826 1.200 ( 0.501 5.041 -0.715) 5.116 1.200 ( -0.501 5.041 0.715) 5.116 1.252 ( -0.270 4.893 -4.764) 6.835 1.252 ( 0.270 4.893 4.764) 6.835 1.340 ( -1.109 -2.135 -2.046) 3.158 1.340 ( 1.109 -2.135 2.046) 3.158 1.474 ( 1.908 3.916 -1.871) 4.741 1.474 ( -1.908 3.916 1.871) 4.741 1.565 ( 1.315 -3.914 -1.516) 4.399 1.565 ( -1.315 -3.914 1.516) 4.399 1.653 ( 0.284 -1.634 -0.968) 1.920 1.653 ( -0.285 -1.634 0.968) 1.920 1.738 ( 0.180 0.985 -5.503) 5.594 1.738 ( -0.180 0.985 5.503) 5.594 1.814 ( -0.219 -6.304 -2.727) 6.873 1.814 ( 0.219 -6.304 2.727) 6.873 2.021 ( 0.255 -0.012 -0.765) 0.806 2.021 ( -0.255 -0.012 0.765) 0.806 2.196 ( -0.543 -0.212 -0.562) 0.810 2.196 ( 0.543 -0.212 0.562) 0.810 2.252 ( -0.350 -1.825 -2.271) 2.934 2.252 ( 0.350 -1.825 2.271) 2.934 2.648 ( 0.360 -0.659 -0.680) 1.013 2.648 ( -0.360 -0.659 0.680) 1.013 2.709 ( 0.375 -0.324 -0.265) 0.562 2.709 ( -0.375 -0.324 0.265) 0.562 3.368 ( -0.047 -0.597 -0.109) 0.608 3.368 ( 0.047 -0.597 0.109) 0.608 3.736 ( 0.049 0.538 -0.141) 0.558 3.736 ( -0.049 0.538 0.141) 0.558 4.071 ( -0.304 0.195 -0.356) 0.507 4.071 ( 0.304 0.195 0.356) 0.507 4.174 ( -0.446 -0.414 -0.110) 0.618 4.174 ( 0.446 -0.414 0.110) 0.618 4.391 ( -0.210 0.792 -1.167) 1.425 4.391 ( 0.210 0.792 1.167) 1.425 4.484 ( 0.246 -0.342 -0.372) 0.562 4.484 ( -0.246 -0.342 0.372) 0.562 4.687 ( -0.165 0.207 -0.576) 0.634 4.687 ( 0.165 0.207 0.576) 0.634 4.998 ( 0.152 0.995 -1.791) 2.055 4.998 ( -0.152 0.995 1.791) 2.055 5.380 ( 0.162 0.659 -1.413) 1.568 5.380 ( -0.162 0.659 1.413) 1.568 5.550 ( -0.056 0.342 -1.061) 1.116 5.550 ( 0.056 0.342 1.061) 1.116 6.614 ( 0.043 0.178 -0.270) 0.326 6.614 ( -0.043 0.178 0.270) 0.326 6.720 ( 0.040 -0.277 -0.277) 0.394 6.720 ( -0.040 -0.277 0.277) 0.394 6.769 ( 0.067 -0.610 -0.733) 0.956 6.769 ( -0.067 -0.610 0.733) 0.956 7.547 ( -0.115 2.106 -1.087) 2.373 7.547 ( 0.115 2.106 1.087) 2.373 7.592 ( -0.657 -2.124 -0.736) 2.342 7.592 ( 0.657 -2.124 0.736) 2.342 7.823 ( -4.099 4.274 -1.166) 6.036 7.823 ( 4.099 4.274 1.166) 6.036 7.898 ( -3.302 2.966 0.760) 4.503 7.898 ( 3.302 2.966 -0.760) 4.503 8.078 ( -0.368 -11.282 -6.349) 12.951 8.078 ( 0.368 -11.282 6.349) 12.951 9.792 ( -0.146 -0.061 -0.205) 0.259 9.792 ( 0.146 -0.061 0.205) 0.259 =================== 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 3/16128 10.0 6.340 8.917 11.282 0.000 0.645 0.000 3/16128 20.0 1.844 3.364 3.596 0.000 0.162 0.000 3/16128 30.0 1.046 2.062 2.085 0.000 0.086 0.000 3/16128 40.0 0.737 1.498 1.484 0.000 0.058 0.000 3/16128 50.0 0.573 1.183 1.162 0.000 0.043 0.000 3/16128 60.0 0.472 0.982 0.961 0.000 0.035 0.000 3/16128 70.0 0.402 0.844 0.823 0.000 0.029 0.000 3/16128 80.0 0.352 0.742 0.723 0.000 0.025 0.000 3/16128 90.0 0.313 0.664 0.646 0.000 0.022 0.000 3/16128 100.0 0.283 0.602 0.585 0.000 0.020 0.000 3/16128 110.0 0.258 0.552 0.536 0.000 0.018 0.000 3/16128 120.0 0.237 0.510 0.494 0.000 0.016 0.000 3/16128 130.0 0.220 0.474 0.459 0.000 0.015 0.000 3/16128 140.0 0.205 0.443 0.428 0.000 0.014 0.000 3/16128 150.0 0.192 0.416 0.402 0.000 0.013 0.000 3/16128 160.0 0.180 0.392 0.378 0.000 0.012 0.000 3/16128 170.0 0.170 0.371 0.358 0.000 0.012 0.000 3/16128 180.0 0.161 0.352 0.339 0.000 0.011 0.000 3/16128 190.0 0.153 0.335 0.322 0.000 0.010 0.000 3/16128 200.0 0.146 0.319 0.307 0.000 0.010 0.000 3/16128 210.0 0.139 0.305 0.293 0.000 0.009 0.000 3/16128 220.0 0.133 0.292 0.281 0.000 0.009 0.000 3/16128 230.0 0.127 0.280 0.269 0.000 0.009 0.000 3/16128 240.0 0.122 0.269 0.259 0.000 0.008 0.000 3/16128 250.0 0.117 0.259 0.249 0.000 0.008 0.000 3/16128 260.0 0.113 0.249 0.240 0.000 0.008 0.000 3/16128 270.0 0.109 0.241 0.231 0.000 0.007 0.000 3/16128 280.0 0.105 0.233 0.223 0.000 0.007 0.000 3/16128 290.0 0.102 0.225 0.216 0.000 0.007 0.000 3/16128 300.0 0.098 0.218 0.209 0.000 0.007 0.000 3/16128 310.0 0.095 0.211 0.202 0.000 0.006 0.000 3/16128 320.0 0.092 0.205 0.196 0.000 0.006 0.000 3/16128 330.0 0.090 0.199 0.191 0.000 0.006 0.000 3/16128 340.0 0.087 0.193 0.185 0.000 0.006 0.000 3/16128 350.0 0.085 0.188 0.180 0.000 0.006 0.000 3/16128 360.0 0.082 0.183 0.175 0.000 0.006 0.000 3/16128 370.0 0.080 0.178 0.171 0.000 0.005 0.000 3/16128 380.0 0.078 0.174 0.166 0.000 0.005 0.000 3/16128 390.0 0.076 0.169 0.162 0.000 0.005 0.000 3/16128 400.0 0.074 0.165 0.158 0.000 0.005 0.000 3/16128 410.0 0.073 0.161 0.154 0.000 0.005 0.000 3/16128 420.0 0.071 0.157 0.151 0.000 0.005 0.000 3/16128 430.0 0.069 0.154 0.147 0.000 0.005 0.000 3/16128 440.0 0.068 0.151 0.144 0.000 0.005 0.000 3/16128 450.0 0.066 0.147 0.141 0.000 0.004 0.000 3/16128 460.0 0.065 0.144 0.138 0.000 0.004 0.000 3/16128 470.0 0.063 0.141 0.135 0.000 0.004 0.000 3/16128 480.0 0.062 0.138 0.132 0.000 0.004 0.000 3/16128 490.0 0.061 0.136 0.130 0.000 0.004 0.000 3/16128 500.0 0.060 0.133 0.127 0.000 0.004 0.000 3/16128 510.0 0.059 0.130 0.125 0.000 0.004 0.000 3/16128 520.0 0.057 0.128 0.122 0.000 0.004 0.000 3/16128 530.0 0.056 0.126 0.120 0.000 0.004 0.000 3/16128 540.0 0.055 0.123 0.118 0.000 0.004 0.000 3/16128 550.0 0.054 0.121 0.116 0.000 0.004 0.000 3/16128 560.0 0.053 0.119 0.114 0.000 0.004 0.000 3/16128 570.0 0.052 0.117 0.112 0.000 0.004 0.000 3/16128 580.0 0.052 0.115 0.110 0.000 0.003 0.000 3/16128 590.0 0.051 0.113 0.108 0.000 0.003 0.000 3/16128 600.0 0.050 0.111 0.106 0.000 0.003 0.000 3/16128 610.0 0.049 0.109 0.105 0.000 0.003 0.000 3/16128 620.0 0.048 0.108 0.103 0.000 0.003 0.000 3/16128 630.0 0.048 0.106 0.101 0.000 0.003 0.000 3/16128 640.0 0.047 0.104 0.100 0.000 0.003 0.000 3/16128 650.0 0.046 0.103 0.098 0.000 0.003 0.000 3/16128 660.0 0.045 0.101 0.097 0.000 0.003 0.000 3/16128 670.0 0.045 0.100 0.095 0.000 0.003 0.000 3/16128 680.0 0.044 0.098 0.094 0.000 0.003 0.000 3/16128 690.0 0.043 0.097 0.093 0.000 0.003 0.000 3/16128 700.0 0.043 0.096 0.091 0.000 0.003 0.000 3/16128 710.0 0.042 0.094 0.090 0.000 0.003 0.000 3/16128 720.0 0.042 0.093 0.089 0.000 0.003 0.000 3/16128 730.0 0.041 0.092 0.088 0.000 0.003 0.000 3/16128 740.0 0.041 0.090 0.087 0.000 0.003 0.000 3/16128 750.0 0.040 0.089 0.085 0.000 0.003 0.000 3/16128 760.0 0.039 0.088 0.084 0.000 0.003 0.000 3/16128 770.0 0.039 0.087 0.083 0.000 0.003 0.000 3/16128 780.0 0.038 0.086 0.082 0.000 0.003 0.000 3/16128 790.0 0.038 0.085 0.081 0.000 0.003 0.000 3/16128 800.0 0.038 0.084 0.080 0.000 0.002 0.000 3/16128 810.0 0.037 0.083 0.079 0.000 0.002 0.000 3/16128 820.0 0.037 0.082 0.078 0.000 0.002 0.000 3/16128 830.0 0.036 0.081 0.077 0.000 0.002 0.000 3/16128 840.0 0.036 0.080 0.076 0.000 0.002 0.000 3/16128 850.0 0.035 0.079 0.075 0.000 0.002 0.000 3/16128 860.0 0.035 0.078 0.075 0.000 0.002 0.000 3/16128 870.0 0.035 0.077 0.074 0.000 0.002 0.000 3/16128 880.0 0.034 0.076 0.073 0.000 0.002 0.000 3/16128 890.0 0.034 0.075 0.072 0.000 0.002 0.000 3/16128 900.0 0.033 0.075 0.071 0.000 0.002 0.000 3/16128 910.0 0.033 0.074 0.071 0.000 0.002 0.000 3/16128 920.0 0.033 0.073 0.070 0.000 0.002 0.000 3/16128 930.0 0.032 0.072 0.069 0.000 0.002 0.000 3/16128 940.0 0.032 0.071 0.068 0.000 0.002 0.000 3/16128 950.0 0.032 0.071 0.068 0.000 0.002 0.000 3/16128 960.0 0.031 0.070 0.067 0.000 0.002 0.000 3/16128 970.0 0.031 0.069 0.066 0.000 0.002 0.000 3/16128 980.0 0.031 0.069 0.066 0.000 0.002 0.000 3/16128 990.0 0.030 0.068 0.065 0.000 0.002 0.000 3/16128 1000.0 0.030 0.067 0.064 0.000 0.002 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m874.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:32:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|