----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:47:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.951889720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.915212810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.315164270000000 Atomic positions (fractional): *1 Pb 0.94313984007564 0.25000000000000 0.35808318981652 207.200 2 Pb 0.05686015992436 0.75000000000000 0.64191681018348 207.200 3 Pb 0.44313984007564 0.25000000000000 0.14191681018348 207.200 4 Pb 0.55686015992436 0.75000000000000 0.85808318981652 207.200 *5 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 6 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 7 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 *9 O 0.18026545247393 0.75000000000000 0.09044343240672 15.999 10 O 0.81973454752607 0.25000000000000 0.90955656759328 15.999 11 O 0.68026545247393 0.75000000000000 0.40955656759328 15.999 12 O 0.31973454752607 0.25000000000000 0.59044343240672 15.999 *13 O 0.89553727201188 0.75000000000000 0.88697235095158 15.999 14 O 0.10446272798812 0.25000000000000 0.11302764904842 15.999 15 O 0.39553727201188 0.75000000000000 0.61302764904842 15.999 16 O 0.60446272798812 0.25000000000000 0.38697235095158 15.999 *17 O 0.82863706760918 0.54652905285404 0.19320015305473 15.999 18 O 0.17136293239081 0.04652905285404 0.80679984694527 15.999 19 O 0.32863706760918 0.95347094714596 0.30679984694527 15.999 20 O 0.67136293239082 0.45347094714596 0.69320015305473 15.999 21 O 0.17136293239081 0.45347094714596 0.80679984694527 15.999 22 O 0.82863706760918 0.95347094714596 0.19320015305473 15.999 23 O 0.67136293239082 0.04652905285404 0.69320015305473 15.999 24 O 0.32863706760918 0.54652905285404 0.30679984694527 15.999 *25 B 0.22181460065882 0.25000000000000 0.73542861175379 10.811 26 B 0.77818539934118 0.75000000000000 0.26457138824621 10.811 27 B 0.72181460065882 0.25000000000000 0.76457138824621 10.811 28 B 0.27818539934118 0.75000000000000 0.23542861175379 10.811 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.951889720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.915212810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.315164270000000 Atomic positions (fractional): *1 Pb 0.94313984007564 0.25000000000000 0.35808318981652 207.200 > 1 2 Pb 0.05686015992436 0.75000000000000 0.64191681018348 207.200 > 2 3 Pb 0.44313984007564 0.25000000000000 0.14191681018348 207.200 > 3 4 Pb 0.55686015992436 0.75000000000000 0.85808318981652 207.200 > 4 *5 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 5 6 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 6 7 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 7 8 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 > 8 *9 O 0.18026545247393 0.75000000000000 0.09044343240672 15.999 > 9 10 O 0.81973454752607 0.25000000000000 0.90955656759328 15.999 > 10 11 O 0.68026545247393 0.75000000000000 0.40955656759328 15.999 > 11 12 O 0.31973454752607 0.25000000000000 0.59044343240672 15.999 > 12 *13 O 0.89553727201188 0.75000000000000 0.88697235095158 15.999 > 13 14 O 0.10446272798812 0.25000000000000 0.11302764904842 15.999 > 14 15 O 0.39553727201188 0.75000000000000 0.61302764904842 15.999 > 15 16 O 0.60446272798812 0.25000000000000 0.38697235095158 15.999 > 16 *17 O 0.82863706760918 0.54652905285404 0.19320015305473 15.999 > 17 18 O 0.17136293239081 0.04652905285404 0.80679984694527 15.999 > 18 19 O 0.32863706760918 0.95347094714596 0.30679984694527 15.999 > 19 20 O 0.67136293239082 0.45347094714596 0.69320015305473 15.999 > 20 21 O 0.17136293239081 0.45347094714596 0.80679984694527 15.999 > 21 22 O 0.82863706760918 0.95347094714596 0.19320015305473 15.999 > 22 23 O 0.67136293239082 0.04652905285404 0.69320015305473 15.999 > 23 24 O 0.32863706760918 0.54652905285404 0.30679984694527 15.999 > 24 *25 B 0.22181460065882 0.25000000000000 0.73542861175379 10.811 > 25 26 B 0.77818539934118 0.75000000000000 0.26457138824621 10.811 > 26 27 B 0.72181460065882 0.25000000000000 0.76457138824621 10.811 > 27 28 B 0.27818539934118 0.75000000000000 0.23542861175379 10.811 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.903779439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.830425620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.315164270000000 Atomic positions (fractional): *1 Pb 0.47156992003782 0.12500000000000 0.35808318981652 207.200 > 1 2 Pb 0.97156992003782 0.12500000000000 0.35808318981652 207.200 > 1 3 Pb 0.47156992003782 0.62500000000000 0.35808318981652 207.200 > 1 4 Pb 0.97156992003782 0.62500000000000 0.35808318981652 207.200 > 1 5 Pb 0.02843007996218 0.37500000000000 0.64191681018348 207.200 > 2 6 Pb 0.52843007996218 0.37500000000000 0.64191681018348 207.200 > 2 7 Pb 0.02843007996218 0.87500000000000 0.64191681018348 207.200 > 2 8 Pb 0.52843007996218 0.87500000000000 0.64191681018348 207.200 > 2 9 Pb 0.22156992003782 0.12500000000000 0.14191681018348 207.200 > 3 10 Pb 0.72156992003782 0.12500000000000 0.14191681018348 207.200 > 3 11 Pb 0.22156992003782 0.62500000000000 0.14191681018348 207.200 > 3 12 Pb 0.72156992003782 0.62500000000000 0.14191681018348 207.200 > 3 13 Pb 0.27843007996218 0.37500000000000 0.85808318981652 207.200 > 4 14 Pb 0.77843007996218 0.37500000000000 0.85808318981652 207.200 > 4 15 Pb 0.27843007996218 0.87500000000000 0.85808318981652 207.200 > 4 16 Pb 0.77843007996218 0.87500000000000 0.85808318981652 207.200 > 4 *17 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 5 18 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 5 19 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 5 20 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 5 21 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 6 22 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 6 23 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 6 24 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 6 25 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 7 26 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 7 27 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 7 28 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 7 29 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 8 30 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 8 31 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 8 32 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 8 *33 O 0.09013272623696 0.37500000000000 0.09044343240672 15.999 > 9 34 O 0.59013272623696 0.37500000000000 0.09044343240672 15.999 > 9 35 O 0.09013272623696 0.87500000000000 0.09044343240672 15.999 > 9 36 O 0.59013272623696 0.87500000000000 0.09044343240672 15.999 > 9 37 O 0.40986727376303 0.12500000000000 0.90955656759328 15.999 > 10 38 O 0.90986727376303 0.12500000000000 0.90955656759328 15.999 > 10 39 O 0.40986727376303 0.62500000000000 0.90955656759328 15.999 > 10 40 O 0.90986727376303 0.62500000000000 0.90955656759328 15.999 > 10 41 O 0.34013272623697 0.37500000000000 0.40955656759328 15.999 > 11 42 O 0.84013272623697 0.37500000000000 0.40955656759328 15.999 > 11 43 O 0.34013272623697 0.87500000000000 0.40955656759328 15.999 > 11 44 O 0.84013272623697 0.87500000000000 0.40955656759328 15.999 > 11 45 O 0.15986727376304 0.12500000000000 0.59044343240672 15.999 > 12 46 O 0.65986727376304 0.12500000000000 0.59044343240672 15.999 > 12 47 O 0.15986727376304 0.62500000000000 0.59044343240672 15.999 > 12 48 O 0.65986727376304 0.62500000000000 0.59044343240672 15.999 > 12 *49 O 0.44776863600594 0.37500000000000 0.88697235095158 15.999 > 13 50 O 0.94776863600594 0.37500000000000 0.88697235095158 15.999 > 13 51 O 0.44776863600594 0.87500000000000 0.88697235095158 15.999 > 13 52 O 0.94776863600594 0.87500000000000 0.88697235095158 15.999 > 13 53 O 0.05223136399406 0.12500000000000 0.11302764904842 15.999 > 14 54 O 0.55223136399406 0.12500000000000 0.11302764904842 15.999 > 14 55 O 0.05223136399406 0.62500000000000 0.11302764904842 15.999 > 14 56 O 0.55223136399406 0.62500000000000 0.11302764904842 15.999 > 14 57 O 0.19776863600594 0.37500000000000 0.61302764904842 15.999 > 15 58 O 0.69776863600594 0.37500000000000 0.61302764904842 15.999 > 15 59 O 0.19776863600594 0.87500000000000 0.61302764904842 15.999 > 15 60 O 0.69776863600594 0.87500000000000 0.61302764904842 15.999 > 15 61 O 0.30223136399406 0.12500000000000 0.38697235095158 15.999 > 16 62 O 0.80223136399406 0.12500000000000 0.38697235095158 15.999 > 16 63 O 0.30223136399406 0.62500000000000 0.38697235095158 15.999 > 16 64 O 0.80223136399406 0.62500000000000 0.38697235095158 15.999 > 16 *65 O 0.41431853380459 0.27326452642702 0.19320015305473 15.999 > 17 66 O 0.91431853380459 0.27326452642702 0.19320015305473 15.999 > 17 67 O 0.41431853380459 0.77326452642702 0.19320015305473 15.999 > 17 68 O 0.91431853380459 0.77326452642702 0.19320015305473 15.999 > 17 69 O 0.08568146619541 0.02326452642702 0.80679984694527 15.999 > 18 70 O 0.58568146619541 0.02326452642702 0.80679984694527 15.999 > 18 71 O 0.08568146619541 0.52326452642702 0.80679984694527 15.999 > 18 72 O 0.58568146619541 0.52326452642702 0.80679984694527 15.999 > 18 73 O 0.16431853380459 0.47673547357298 0.30679984694527 15.999 > 19 74 O 0.66431853380459 0.47673547357298 0.30679984694527 15.999 > 19 75 O 0.16431853380459 0.97673547357298 0.30679984694527 15.999 > 19 76 O 0.66431853380459 0.97673547357298 0.30679984694527 15.999 > 19 77 O 0.33568146619541 0.22673547357298 0.69320015305473 15.999 > 20 78 O 0.83568146619541 0.22673547357298 0.69320015305473 15.999 > 20 79 O 0.33568146619541 0.72673547357298 0.69320015305473 15.999 > 20 80 O 0.83568146619541 0.72673547357298 0.69320015305473 15.999 > 20 81 O 0.08568146619541 0.22673547357298 0.80679984694527 15.999 > 21 82 O 0.58568146619541 0.22673547357298 0.80679984694527 15.999 > 21 83 O 0.08568146619541 0.72673547357298 0.80679984694527 15.999 > 21 84 O 0.58568146619541 0.72673547357298 0.80679984694527 15.999 > 21 85 O 0.41431853380459 0.47673547357298 0.19320015305473 15.999 > 22 86 O 0.91431853380459 0.47673547357298 0.19320015305473 15.999 > 22 87 O 0.41431853380459 0.97673547357298 0.19320015305473 15.999 > 22 88 O 0.91431853380459 0.97673547357298 0.19320015305473 15.999 > 22 89 O 0.33568146619541 0.02326452642702 0.69320015305473 15.999 > 23 90 O 0.83568146619541 0.02326452642702 0.69320015305473 15.999 > 23 91 O 0.33568146619541 0.52326452642702 0.69320015305473 15.999 > 23 92 O 0.83568146619541 0.52326452642702 0.69320015305473 15.999 > 23 93 O 0.16431853380459 0.27326452642702 0.30679984694527 15.999 > 24 94 O 0.66431853380459 0.27326452642702 0.30679984694527 15.999 > 24 95 O 0.16431853380459 0.77326452642702 0.30679984694527 15.999 > 24 96 O 0.66431853380459 0.77326452642702 0.30679984694527 15.999 > 24 *97 B 0.11090730032941 0.12500000000000 0.73542861175379 10.811 > 25 98 B 0.61090730032941 0.12500000000000 0.73542861175379 10.811 > 25 99 B 0.11090730032941 0.62500000000000 0.73542861175379 10.811 > 25 100 B 0.61090730032941 0.62500000000000 0.73542861175379 10.811 > 25 101 B 0.38909269967059 0.37500000000000 0.26457138824621 10.811 > 26 102 B 0.88909269967059 0.37500000000000 0.26457138824621 10.811 > 26 103 B 0.38909269967059 0.87500000000000 0.26457138824621 10.811 > 26 104 B 0.88909269967059 0.87500000000000 0.26457138824621 10.811 > 26 105 B 0.36090730032941 0.12500000000000 0.76457138824621 10.811 > 27 106 B 0.86090730032941 0.12500000000000 0.76457138824621 10.811 > 27 107 B 0.36090730032941 0.62500000000000 0.76457138824621 10.811 > 27 108 B 0.86090730032941 0.62500000000000 0.76457138824621 10.811 > 27 109 B 0.13909269967059 0.37500000000000 0.23542861175379 10.811 > 28 110 B 0.63909269967059 0.37500000000000 0.23542861175379 10.811 > 28 111 B 0.13909269967059 0.87500000000000 0.23542861175379 10.811 > 28 112 B 0.63909269967059 0.87500000000000 0.23542861175379 10.811 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1112364 0.0000000 0.0000000 0.0000000 4.7199864 0.0000000 0.0000000 0.0000000 4.4526243 -------------------------- Born effective charges -------------------------- 1 Pb 3.5693160 0.0000000 -0.4312192 0.0000000 2.5897995 0.0000000 -0.1894932 0.0000000 2.7594676 2 Pb 3.5693160 0.0000000 -0.4312192 0.0000000 2.5897995 0.0000000 -0.1894932 0.0000000 2.7594676 3 Pb 3.5693160 0.0000000 0.4312192 0.0000000 2.5897995 0.0000000 0.1894932 0.0000000 2.7594676 4 Pb 3.5693160 0.0000000 0.4312192 0.0000000 2.5897995 0.0000000 0.1894932 0.0000000 2.7594676 5 Ga 2.9329230 0.1578525 0.0898484 0.1370772 3.3517074 -0.0896721 0.0685662 -0.1021253 3.6376199 6 Ga 2.9329230 -0.1578525 0.0898484 -0.1370772 3.3517074 0.0896721 0.0685662 0.1021253 3.6376199 7 Ga 2.9329230 -0.1578525 -0.0898484 -0.1370772 3.3517074 -0.0896721 -0.0685662 -0.1021253 3.6376199 8 Ga 2.9329230 0.1578525 -0.0898484 0.1370772 3.3517074 0.0896721 -0.0685662 0.1021253 3.6376199 9 O -2.0148420 0.0000000 -0.9201337 0.0000000 -1.7747277 0.0000000 -0.6782234 0.0000000 -2.2270242 10 O -2.0148420 0.0000000 -0.9201337 0.0000000 -1.7747277 0.0000000 -0.6782234 0.0000000 -2.2270242 11 O -2.0148420 0.0000000 0.9201337 0.0000000 -1.7747277 0.0000000 0.6782234 0.0000000 -2.2270242 12 O -2.0148420 0.0000000 0.9201337 0.0000000 -1.7747277 0.0000000 0.6782234 0.0000000 -2.2270242 13 O -2.5332637 0.0000000 0.3480123 0.0000000 -1.8044989 0.0000000 0.0864726 0.0000000 -2.3495189 14 O -2.5332637 0.0000000 0.3480123 0.0000000 -1.8044989 0.0000000 0.0864726 0.0000000 -2.3495189 15 O -2.5332637 0.0000000 -0.3480123 0.0000000 -1.8044989 0.0000000 -0.0864726 0.0000000 -2.3495189 16 O -2.5332637 0.0000000 -0.3480123 0.0000000 -1.8044989 0.0000000 -0.0864726 0.0000000 -2.3495189 17 O -1.5394940 0.4864151 0.3860300 0.6472671 -2.9292298 0.0245026 0.2185619 -0.0898088 -1.9294031 18 O -1.5394940 -0.4864151 0.3860300 -0.6472671 -2.9292298 -0.0245026 0.2185619 0.0898088 -1.9294031 19 O -1.5394940 -0.4864151 -0.3860300 -0.6472671 -2.9292298 0.0245026 -0.2185619 -0.0898088 -1.9294031 20 O -1.5394940 0.4864151 -0.3860300 0.6472671 -2.9292298 -0.0245026 -0.2185619 0.0898088 -1.9294031 21 O -1.5394940 0.4864151 0.3860300 0.6472671 -2.9292298 0.0245026 0.2185619 -0.0898088 -1.9294031 22 O -1.5394940 -0.4864151 0.3860300 -0.6472671 -2.9292298 -0.0245026 0.2185619 0.0898088 -1.9294031 23 O -1.5394940 -0.4864151 -0.3860300 -0.6472671 -2.9292298 0.0245026 -0.2185619 -0.0898088 -1.9294031 24 O -1.5394940 0.4864151 -0.3860300 0.6472671 -2.9292298 -0.0245026 -0.2185619 0.0898088 -1.9294031 25 B 1.1248547 0.0000000 -1.2867212 0.0000000 3.4961794 0.0000000 -0.8864118 0.0000000 2.0382617 26 B 1.1248547 0.0000000 -1.2867212 0.0000000 3.4961794 0.0000000 -0.8864118 0.0000000 2.0382617 27 B 1.1248547 0.0000000 1.2867212 0.0000000 3.4961794 0.0000000 0.8864118 0.0000000 2.0382617 28 B 1.1248547 0.0000000 1.2867212 0.0000000 3.4961794 0.0000000 0.8864118 0.0000000 2.0382617 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1889 Number of blocks in projector: 1889 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 257 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 257 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 257 Use standard eigh solver. Tree of FC basis block matrices: - (1889, 1851), data: False |-- (257, 251), data: True |-- (257, 251), data: True |-- (257, 251), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.086 Solver_block: 200 / 480 - Time: 3.087 Solver_block: 300 / 480 - Time: 3.117 Solver_block: 400 / 480 - Time: 3.065 Solver_block: 480 / 480 - Time: 2.484 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.961 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1889 Number of blocks in projector: 1889 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 257 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 257 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 257 Use standard eigh solver. Tree of FC basis block matrices: - (1889, 1851), data: False |-- (257, 251), data: True |-- (257, 251), data: True |-- (257, 251), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:48:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:48:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.951889720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.915212810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.315164270000000 Atomic positions (fractional): 1 Pb 0.94313984007564 0.25000000000000 0.35808318981652 207.200 2 Pb 0.05686015992436 0.75000000000000 0.64191681018348 207.200 3 Pb 0.44313984007564 0.25000000000000 0.14191681018348 207.200 4 Pb 0.55686015992436 0.75000000000000 0.85808318981652 207.200 5 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 6 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 7 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 9 O 0.18026545247393 0.75000000000000 0.09044343240672 15.999 10 O 0.81973454752607 0.25000000000000 0.90955656759328 15.999 11 O 0.68026545247393 0.75000000000000 0.40955656759328 15.999 12 O 0.31973454752607 0.25000000000000 0.59044343240672 15.999 13 O 0.89553727201188 0.75000000000000 0.88697235095158 15.999 14 O 0.10446272798812 0.25000000000000 0.11302764904842 15.999 15 O 0.39553727201188 0.75000000000000 0.61302764904842 15.999 16 O 0.60446272798812 0.25000000000000 0.38697235095158 15.999 17 O 0.82863706760918 0.54652905285404 0.19320015305473 15.999 18 O 0.17136293239081 0.04652905285404 0.80679984694527 15.999 19 O 0.32863706760918 0.95347094714596 0.30679984694527 15.999 20 O 0.67136293239082 0.45347094714596 0.69320015305473 15.999 21 O 0.17136293239081 0.45347094714596 0.80679984694527 15.999 22 O 0.82863706760918 0.95347094714596 0.19320015305473 15.999 23 O 0.67136293239082 0.04652905285404 0.69320015305473 15.999 24 O 0.32863706760918 0.54652905285404 0.30679984694527 15.999 25 B 0.22181460065882 0.25000000000000 0.73542861175379 10.811 26 B 0.77818539934118 0.75000000000000 0.26457138824621 10.811 27 B 0.72181460065882 0.25000000000000 0.76457138824621 10.811 28 B 0.27818539934118 0.75000000000000 0.23542861175379 10.811 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.903779439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.830425620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.315164270000000 Atomic positions (fractional): 1 Pb 0.47156992003782 0.12500000000000 0.35808318981652 207.200 > 1 2 Pb 0.97156992003782 0.12500000000000 0.35808318981652 207.200 > 1 3 Pb 0.47156992003782 0.62500000000000 0.35808318981652 207.200 > 1 4 Pb 0.97156992003782 0.62500000000000 0.35808318981652 207.200 > 1 5 Pb 0.02843007996218 0.37500000000000 0.64191681018348 207.200 > 5 6 Pb 0.52843007996218 0.37500000000000 0.64191681018348 207.200 > 5 7 Pb 0.02843007996218 0.87500000000000 0.64191681018348 207.200 > 5 8 Pb 0.52843007996218 0.87500000000000 0.64191681018348 207.200 > 5 9 Pb 0.22156992003782 0.12500000000000 0.14191681018348 207.200 > 9 10 Pb 0.72156992003782 0.12500000000000 0.14191681018348 207.200 > 9 11 Pb 0.22156992003782 0.62500000000000 0.14191681018348 207.200 > 9 12 Pb 0.72156992003782 0.62500000000000 0.14191681018348 207.200 > 9 13 Pb 0.27843007996218 0.37500000000000 0.85808318981652 207.200 > 13 14 Pb 0.77843007996218 0.37500000000000 0.85808318981652 207.200 > 13 15 Pb 0.27843007996218 0.87500000000000 0.85808318981652 207.200 > 13 16 Pb 0.77843007996218 0.87500000000000 0.85808318981652 207.200 > 13 17 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 17 18 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 17 19 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 17 20 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 17 21 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 21 22 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 21 23 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 21 24 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 21 25 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 25 26 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 25 27 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 25 28 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 25 29 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 29 30 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 29 31 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 29 32 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 29 33 O 0.09013272623696 0.37500000000000 0.09044343240672 15.999 > 33 34 O 0.59013272623696 0.37500000000000 0.09044343240672 15.999 > 33 35 O 0.09013272623696 0.87500000000000 0.09044343240672 15.999 > 33 36 O 0.59013272623696 0.87500000000000 0.09044343240672 15.999 > 33 37 O 0.40986727376303 0.12500000000000 0.90955656759328 15.999 > 37 38 O 0.90986727376303 0.12500000000000 0.90955656759328 15.999 > 37 39 O 0.40986727376303 0.62500000000000 0.90955656759328 15.999 > 37 40 O 0.90986727376303 0.62500000000000 0.90955656759328 15.999 > 37 41 O 0.34013272623697 0.37500000000000 0.40955656759328 15.999 > 41 42 O 0.84013272623697 0.37500000000000 0.40955656759328 15.999 > 41 43 O 0.34013272623697 0.87500000000000 0.40955656759328 15.999 > 41 44 O 0.84013272623697 0.87500000000000 0.40955656759328 15.999 > 41 45 O 0.15986727376304 0.12500000000000 0.59044343240672 15.999 > 45 46 O 0.65986727376304 0.12500000000000 0.59044343240672 15.999 > 45 47 O 0.15986727376304 0.62500000000000 0.59044343240672 15.999 > 45 48 O 0.65986727376304 0.62500000000000 0.59044343240672 15.999 > 45 49 O 0.44776863600594 0.37500000000000 0.88697235095158 15.999 > 49 50 O 0.94776863600594 0.37500000000000 0.88697235095158 15.999 > 49 51 O 0.44776863600594 0.87500000000000 0.88697235095158 15.999 > 49 52 O 0.94776863600594 0.87500000000000 0.88697235095158 15.999 > 49 53 O 0.05223136399406 0.12500000000000 0.11302764904842 15.999 > 53 54 O 0.55223136399406 0.12500000000000 0.11302764904842 15.999 > 53 55 O 0.05223136399406 0.62500000000000 0.11302764904842 15.999 > 53 56 O 0.55223136399406 0.62500000000000 0.11302764904842 15.999 > 53 57 O 0.19776863600594 0.37500000000000 0.61302764904842 15.999 > 57 58 O 0.69776863600594 0.37500000000000 0.61302764904842 15.999 > 57 59 O 0.19776863600594 0.87500000000000 0.61302764904842 15.999 > 57 60 O 0.69776863600594 0.87500000000000 0.61302764904842 15.999 > 57 61 O 0.30223136399406 0.12500000000000 0.38697235095158 15.999 > 61 62 O 0.80223136399406 0.12500000000000 0.38697235095158 15.999 > 61 63 O 0.30223136399406 0.62500000000000 0.38697235095158 15.999 > 61 64 O 0.80223136399406 0.62500000000000 0.38697235095158 15.999 > 61 65 O 0.41431853380459 0.27326452642702 0.19320015305473 15.999 > 65 66 O 0.91431853380459 0.27326452642702 0.19320015305473 15.999 > 65 67 O 0.41431853380459 0.77326452642702 0.19320015305473 15.999 > 65 68 O 0.91431853380459 0.77326452642702 0.19320015305473 15.999 > 65 69 O 0.08568146619541 0.02326452642702 0.80679984694527 15.999 > 69 70 O 0.58568146619541 0.02326452642702 0.80679984694527 15.999 > 69 71 O 0.08568146619541 0.52326452642702 0.80679984694527 15.999 > 69 72 O 0.58568146619541 0.52326452642702 0.80679984694527 15.999 > 69 73 O 0.16431853380459 0.47673547357298 0.30679984694527 15.999 > 73 74 O 0.66431853380459 0.47673547357298 0.30679984694527 15.999 > 73 75 O 0.16431853380459 0.97673547357298 0.30679984694527 15.999 > 73 76 O 0.66431853380459 0.97673547357298 0.30679984694527 15.999 > 73 77 O 0.33568146619541 0.22673547357298 0.69320015305473 15.999 > 77 78 O 0.83568146619541 0.22673547357298 0.69320015305473 15.999 > 77 79 O 0.33568146619541 0.72673547357298 0.69320015305473 15.999 > 77 80 O 0.83568146619541 0.72673547357298 0.69320015305473 15.999 > 77 81 O 0.08568146619541 0.22673547357298 0.80679984694527 15.999 > 81 82 O 0.58568146619541 0.22673547357298 0.80679984694527 15.999 > 81 83 O 0.08568146619541 0.72673547357298 0.80679984694527 15.999 > 81 84 O 0.58568146619541 0.72673547357298 0.80679984694527 15.999 > 81 85 O 0.41431853380459 0.47673547357298 0.19320015305473 15.999 > 85 86 O 0.91431853380459 0.47673547357298 0.19320015305473 15.999 > 85 87 O 0.41431853380459 0.97673547357298 0.19320015305473 15.999 > 85 88 O 0.91431853380459 0.97673547357298 0.19320015305473 15.999 > 85 89 O 0.33568146619541 0.02326452642702 0.69320015305473 15.999 > 89 90 O 0.83568146619541 0.02326452642702 0.69320015305473 15.999 > 89 91 O 0.33568146619541 0.52326452642702 0.69320015305473 15.999 > 89 92 O 0.83568146619541 0.52326452642702 0.69320015305473 15.999 > 89 93 O 0.16431853380459 0.27326452642702 0.30679984694527 15.999 > 93 94 O 0.66431853380459 0.27326452642702 0.30679984694527 15.999 > 93 95 O 0.16431853380459 0.77326452642702 0.30679984694527 15.999 > 93 96 O 0.66431853380459 0.77326452642702 0.30679984694527 15.999 > 93 97 B 0.11090730032941 0.12500000000000 0.73542861175379 10.811 > 97 98 B 0.61090730032941 0.12500000000000 0.73542861175379 10.811 > 97 99 B 0.11090730032941 0.62500000000000 0.73542861175379 10.811 > 97 100 B 0.61090730032941 0.62500000000000 0.73542861175379 10.811 > 97 101 B 0.38909269967059 0.37500000000000 0.26457138824621 10.811 > 101 102 B 0.88909269967059 0.37500000000000 0.26457138824621 10.811 > 101 103 B 0.38909269967059 0.87500000000000 0.26457138824621 10.811 > 101 104 B 0.88909269967059 0.87500000000000 0.26457138824621 10.811 > 101 105 B 0.36090730032941 0.12500000000000 0.76457138824621 10.811 > 105 106 B 0.86090730032941 0.12500000000000 0.76457138824621 10.811 > 105 107 B 0.36090730032941 0.62500000000000 0.76457138824621 10.811 > 105 108 B 0.86090730032941 0.62500000000000 0.76457138824621 10.811 > 105 109 B 0.13909269967059 0.37500000000000 0.23542861175379 10.811 > 109 110 B 0.63909269967059 0.37500000000000 0.23542861175379 10.811 > 109 111 B 0.13909269967059 0.87500000000000 0.23542861175379 10.811 > 109 112 B 0.63909269967059 0.87500000000000 0.23542861175379 10.811 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1112364 0.0000000 0.0000000 0.0000000 4.7199864 0.0000000 0.0000000 0.0000000 4.4526243 -------------------------- Born effective charges -------------------------- 1 Pb 3.5693160 0.0000000 -0.4312192 0.0000000 2.5897995 0.0000000 -0.1894932 0.0000000 2.7594676 2 Pb 3.5693160 0.0000000 -0.4312192 0.0000000 2.5897995 0.0000000 -0.1894932 0.0000000 2.7594676 3 Pb 3.5693160 0.0000000 0.4312192 0.0000000 2.5897995 0.0000000 0.1894932 0.0000000 2.7594676 4 Pb 3.5693160 0.0000000 0.4312192 0.0000000 2.5897995 0.0000000 0.1894932 0.0000000 2.7594676 5 Ga 2.9329230 0.1578525 0.0898484 0.1370772 3.3517074 -0.0896721 0.0685662 -0.1021253 3.6376199 6 Ga 2.9329230 -0.1578525 0.0898484 -0.1370772 3.3517074 0.0896721 0.0685662 0.1021253 3.6376199 7 Ga 2.9329230 -0.1578525 -0.0898484 -0.1370772 3.3517074 -0.0896721 -0.0685662 -0.1021253 3.6376199 8 Ga 2.9329230 0.1578525 -0.0898484 0.1370772 3.3517074 0.0896721 -0.0685662 0.1021253 3.6376199 9 O -2.0148420 0.0000000 -0.9201337 0.0000000 -1.7747277 0.0000000 -0.6782234 0.0000000 -2.2270242 10 O -2.0148420 0.0000000 -0.9201337 0.0000000 -1.7747277 0.0000000 -0.6782234 0.0000000 -2.2270242 11 O -2.0148420 0.0000000 0.9201337 0.0000000 -1.7747277 0.0000000 0.6782234 0.0000000 -2.2270242 12 O -2.0148420 0.0000000 0.9201337 0.0000000 -1.7747277 0.0000000 0.6782234 0.0000000 -2.2270242 13 O -2.5332637 0.0000000 0.3480123 0.0000000 -1.8044989 0.0000000 0.0864726 0.0000000 -2.3495189 14 O -2.5332637 0.0000000 0.3480123 0.0000000 -1.8044989 0.0000000 0.0864726 0.0000000 -2.3495189 15 O -2.5332637 0.0000000 -0.3480123 0.0000000 -1.8044989 0.0000000 -0.0864726 0.0000000 -2.3495189 16 O -2.5332637 0.0000000 -0.3480123 0.0000000 -1.8044989 0.0000000 -0.0864726 0.0000000 -2.3495189 17 O -1.5394940 0.4864151 0.3860300 0.6472671 -2.9292298 0.0245026 0.2185619 -0.0898088 -1.9294031 18 O -1.5394940 -0.4864151 0.3860300 -0.6472671 -2.9292298 -0.0245026 0.2185619 0.0898088 -1.9294031 19 O -1.5394940 -0.4864151 -0.3860300 -0.6472671 -2.9292298 0.0245026 -0.2185619 -0.0898088 -1.9294031 20 O -1.5394940 0.4864151 -0.3860300 0.6472671 -2.9292298 -0.0245026 -0.2185619 0.0898088 -1.9294031 21 O -1.5394940 0.4864151 0.3860300 0.6472671 -2.9292298 0.0245026 0.2185619 -0.0898088 -1.9294031 22 O -1.5394940 -0.4864151 0.3860300 -0.6472671 -2.9292298 -0.0245026 0.2185619 0.0898088 -1.9294031 23 O -1.5394940 -0.4864151 -0.3860300 -0.6472671 -2.9292298 0.0245026 -0.2185619 -0.0898088 -1.9294031 24 O -1.5394940 0.4864151 -0.3860300 0.6472671 -2.9292298 -0.0245026 -0.2185619 0.0898088 -1.9294031 25 B 1.1248547 0.0000000 -1.2867212 0.0000000 3.4961794 0.0000000 -0.8864118 0.0000000 2.0382617 26 B 1.1248547 0.0000000 -1.2867212 0.0000000 3.4961794 0.0000000 -0.8864118 0.0000000 2.0382617 27 B 1.1248547 0.0000000 1.2867212 0.0000000 3.4961794 0.0000000 0.8864118 0.0000000 2.0382617 28 B 1.1248547 0.0000000 1.2867212 0.0000000 3.4961794 0.0000000 0.8864118 0.0000000 2.0382617 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (yxy) -0.00000007 (yxy) -0.00000007 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (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 09:48:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:48:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.951889720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.915212810000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.315164270000000 Atomic positions (fractional): 1 Pb 0.94313984007564 0.25000000000000 0.35808318981652 207.200 2 Pb 0.05686015992436 0.75000000000000 0.64191681018348 207.200 3 Pb 0.44313984007564 0.25000000000000 0.14191681018348 207.200 4 Pb 0.55686015992436 0.75000000000000 0.85808318981652 207.200 5 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 6 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 7 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 8 Ga 0.50000000000000 0.50000000000000 0.50000000000000 69.723 9 O 0.18026545247393 0.75000000000000 0.09044343240672 15.999 10 O 0.81973454752607 0.25000000000000 0.90955656759328 15.999 11 O 0.68026545247393 0.75000000000000 0.40955656759328 15.999 12 O 0.31973454752607 0.25000000000000 0.59044343240672 15.999 13 O 0.89553727201188 0.75000000000000 0.88697235095158 15.999 14 O 0.10446272798812 0.25000000000000 0.11302764904842 15.999 15 O 0.39553727201188 0.75000000000000 0.61302764904842 15.999 16 O 0.60446272798812 0.25000000000000 0.38697235095158 15.999 17 O 0.82863706760918 0.54652905285404 0.19320015305473 15.999 18 O 0.17136293239081 0.04652905285404 0.80679984694527 15.999 19 O 0.32863706760918 0.95347094714596 0.30679984694527 15.999 20 O 0.67136293239082 0.45347094714596 0.69320015305473 15.999 21 O 0.17136293239081 0.45347094714596 0.80679984694527 15.999 22 O 0.82863706760918 0.95347094714596 0.19320015305473 15.999 23 O 0.67136293239082 0.04652905285404 0.69320015305473 15.999 24 O 0.32863706760918 0.54652905285404 0.30679984694527 15.999 25 B 0.22181460065882 0.25000000000000 0.73542861175379 10.811 26 B 0.77818539934118 0.75000000000000 0.26457138824621 10.811 27 B 0.72181460065882 0.25000000000000 0.76457138824621 10.811 28 B 0.27818539934118 0.75000000000000 0.23542861175379 10.811 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.903779439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.830425620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.315164270000000 Atomic positions (fractional): 1 Pb 0.47156992003782 0.12500000000000 0.35808318981652 207.200 > 1 2 Pb 0.97156992003782 0.12500000000000 0.35808318981652 207.200 > 1 3 Pb 0.47156992003782 0.62500000000000 0.35808318981652 207.200 > 1 4 Pb 0.97156992003782 0.62500000000000 0.35808318981652 207.200 > 1 5 Pb 0.02843007996218 0.37500000000000 0.64191681018348 207.200 > 5 6 Pb 0.52843007996218 0.37500000000000 0.64191681018348 207.200 > 5 7 Pb 0.02843007996218 0.87500000000000 0.64191681018348 207.200 > 5 8 Pb 0.52843007996218 0.87500000000000 0.64191681018348 207.200 > 5 9 Pb 0.22156992003782 0.12500000000000 0.14191681018348 207.200 > 9 10 Pb 0.72156992003782 0.12500000000000 0.14191681018348 207.200 > 9 11 Pb 0.22156992003782 0.62500000000000 0.14191681018348 207.200 > 9 12 Pb 0.72156992003782 0.62500000000000 0.14191681018348 207.200 > 9 13 Pb 0.27843007996218 0.37500000000000 0.85808318981652 207.200 > 13 14 Pb 0.77843007996218 0.37500000000000 0.85808318981652 207.200 > 13 15 Pb 0.27843007996218 0.87500000000000 0.85808318981652 207.200 > 13 16 Pb 0.77843007996218 0.87500000000000 0.85808318981652 207.200 > 13 17 Ga 0.00000000000000 0.25000000000000 0.00000000000000 69.723 > 17 18 Ga 0.50000000000000 0.25000000000000 0.00000000000000 69.723 > 17 19 Ga 0.00000000000000 0.75000000000000 0.00000000000000 69.723 > 17 20 Ga 0.50000000000000 0.75000000000000 0.00000000000000 69.723 > 17 21 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 21 22 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 21 23 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 21 24 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 21 25 Ga 0.25000000000000 0.00000000000000 0.50000000000000 69.723 > 25 26 Ga 0.75000000000000 0.00000000000000 0.50000000000000 69.723 > 25 27 Ga 0.25000000000000 0.50000000000000 0.50000000000000 69.723 > 25 28 Ga 0.75000000000000 0.50000000000000 0.50000000000000 69.723 > 25 29 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 29 30 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 29 31 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 29 32 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 29 33 O 0.09013272623696 0.37500000000000 0.09044343240672 15.999 > 33 34 O 0.59013272623696 0.37500000000000 0.09044343240672 15.999 > 33 35 O 0.09013272623696 0.87500000000000 0.09044343240672 15.999 > 33 36 O 0.59013272623696 0.87500000000000 0.09044343240672 15.999 > 33 37 O 0.40986727376303 0.12500000000000 0.90955656759328 15.999 > 37 38 O 0.90986727376303 0.12500000000000 0.90955656759328 15.999 > 37 39 O 0.40986727376303 0.62500000000000 0.90955656759328 15.999 > 37 40 O 0.90986727376303 0.62500000000000 0.90955656759328 15.999 > 37 41 O 0.34013272623697 0.37500000000000 0.40955656759328 15.999 > 41 42 O 0.84013272623697 0.37500000000000 0.40955656759328 15.999 > 41 43 O 0.34013272623697 0.87500000000000 0.40955656759328 15.999 > 41 44 O 0.84013272623697 0.87500000000000 0.40955656759328 15.999 > 41 45 O 0.15986727376304 0.12500000000000 0.59044343240672 15.999 > 45 46 O 0.65986727376304 0.12500000000000 0.59044343240672 15.999 > 45 47 O 0.15986727376304 0.62500000000000 0.59044343240672 15.999 > 45 48 O 0.65986727376304 0.62500000000000 0.59044343240672 15.999 > 45 49 O 0.44776863600594 0.37500000000000 0.88697235095158 15.999 > 49 50 O 0.94776863600594 0.37500000000000 0.88697235095158 15.999 > 49 51 O 0.44776863600594 0.87500000000000 0.88697235095158 15.999 > 49 52 O 0.94776863600594 0.87500000000000 0.88697235095158 15.999 > 49 53 O 0.05223136399406 0.12500000000000 0.11302764904842 15.999 > 53 54 O 0.55223136399406 0.12500000000000 0.11302764904842 15.999 > 53 55 O 0.05223136399406 0.62500000000000 0.11302764904842 15.999 > 53 56 O 0.55223136399406 0.62500000000000 0.11302764904842 15.999 > 53 57 O 0.19776863600594 0.37500000000000 0.61302764904842 15.999 > 57 58 O 0.69776863600594 0.37500000000000 0.61302764904842 15.999 > 57 59 O 0.19776863600594 0.87500000000000 0.61302764904842 15.999 > 57 60 O 0.69776863600594 0.87500000000000 0.61302764904842 15.999 > 57 61 O 0.30223136399406 0.12500000000000 0.38697235095158 15.999 > 61 62 O 0.80223136399406 0.12500000000000 0.38697235095158 15.999 > 61 63 O 0.30223136399406 0.62500000000000 0.38697235095158 15.999 > 61 64 O 0.80223136399406 0.62500000000000 0.38697235095158 15.999 > 61 65 O 0.41431853380459 0.27326452642702 0.19320015305473 15.999 > 65 66 O 0.91431853380459 0.27326452642702 0.19320015305473 15.999 > 65 67 O 0.41431853380459 0.77326452642702 0.19320015305473 15.999 > 65 68 O 0.91431853380459 0.77326452642702 0.19320015305473 15.999 > 65 69 O 0.08568146619541 0.02326452642702 0.80679984694527 15.999 > 69 70 O 0.58568146619541 0.02326452642702 0.80679984694527 15.999 > 69 71 O 0.08568146619541 0.52326452642702 0.80679984694527 15.999 > 69 72 O 0.58568146619541 0.52326452642702 0.80679984694527 15.999 > 69 73 O 0.16431853380459 0.47673547357298 0.30679984694527 15.999 > 73 74 O 0.66431853380459 0.47673547357298 0.30679984694527 15.999 > 73 75 O 0.16431853380459 0.97673547357298 0.30679984694527 15.999 > 73 76 O 0.66431853380459 0.97673547357298 0.30679984694527 15.999 > 73 77 O 0.33568146619541 0.22673547357298 0.69320015305473 15.999 > 77 78 O 0.83568146619541 0.22673547357298 0.69320015305473 15.999 > 77 79 O 0.33568146619541 0.72673547357298 0.69320015305473 15.999 > 77 80 O 0.83568146619541 0.72673547357298 0.69320015305473 15.999 > 77 81 O 0.08568146619541 0.22673547357298 0.80679984694527 15.999 > 81 82 O 0.58568146619541 0.22673547357298 0.80679984694527 15.999 > 81 83 O 0.08568146619541 0.72673547357298 0.80679984694527 15.999 > 81 84 O 0.58568146619541 0.72673547357298 0.80679984694527 15.999 > 81 85 O 0.41431853380459 0.47673547357298 0.19320015305473 15.999 > 85 86 O 0.91431853380459 0.47673547357298 0.19320015305473 15.999 > 85 87 O 0.41431853380459 0.97673547357298 0.19320015305473 15.999 > 85 88 O 0.91431853380459 0.97673547357298 0.19320015305473 15.999 > 85 89 O 0.33568146619541 0.02326452642702 0.69320015305473 15.999 > 89 90 O 0.83568146619541 0.02326452642702 0.69320015305473 15.999 > 89 91 O 0.33568146619541 0.52326452642702 0.69320015305473 15.999 > 89 92 O 0.83568146619541 0.52326452642702 0.69320015305473 15.999 > 89 93 O 0.16431853380459 0.27326452642702 0.30679984694527 15.999 > 93 94 O 0.66431853380459 0.27326452642702 0.30679984694527 15.999 > 93 95 O 0.16431853380459 0.77326452642702 0.30679984694527 15.999 > 93 96 O 0.66431853380459 0.77326452642702 0.30679984694527 15.999 > 93 97 B 0.11090730032941 0.12500000000000 0.73542861175379 10.811 > 97 98 B 0.61090730032941 0.12500000000000 0.73542861175379 10.811 > 97 99 B 0.11090730032941 0.62500000000000 0.73542861175379 10.811 > 97 100 B 0.61090730032941 0.62500000000000 0.73542861175379 10.811 > 97 101 B 0.38909269967059 0.37500000000000 0.26457138824621 10.811 > 101 102 B 0.88909269967059 0.37500000000000 0.26457138824621 10.811 > 101 103 B 0.38909269967059 0.87500000000000 0.26457138824621 10.811 > 101 104 B 0.88909269967059 0.87500000000000 0.26457138824621 10.811 > 101 105 B 0.36090730032941 0.12500000000000 0.76457138824621 10.811 > 105 106 B 0.86090730032941 0.12500000000000 0.76457138824621 10.811 > 105 107 B 0.36090730032941 0.62500000000000 0.76457138824621 10.811 > 105 108 B 0.86090730032941 0.62500000000000 0.76457138824621 10.811 > 105 109 B 0.13909269967059 0.37500000000000 0.23542861175379 10.811 > 109 110 B 0.63909269967059 0.37500000000000 0.23542861175379 10.811 > 109 111 B 0.13909269967059 0.87500000000000 0.23542861175379 10.811 > 109 112 B 0.63909269967059 0.87500000000000 0.23542861175379 10.811 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1112364 0.0000000 0.0000000 0.0000000 4.7199864 0.0000000 0.0000000 0.0000000 4.4526243 -------------------------- Born effective charges -------------------------- 1 Pb 3.5693160 0.0000000 -0.4312192 0.0000000 2.5897995 0.0000000 -0.1894932 0.0000000 2.7594676 2 Pb 3.5693160 0.0000000 -0.4312192 0.0000000 2.5897995 0.0000000 -0.1894932 0.0000000 2.7594676 3 Pb 3.5693160 0.0000000 0.4312192 0.0000000 2.5897995 0.0000000 0.1894932 0.0000000 2.7594676 4 Pb 3.5693160 0.0000000 0.4312192 0.0000000 2.5897995 0.0000000 0.1894932 0.0000000 2.7594676 5 Ga 2.9329230 0.1578525 0.0898484 0.1370772 3.3517074 -0.0896721 0.0685662 -0.1021253 3.6376199 6 Ga 2.9329230 -0.1578525 0.0898484 -0.1370772 3.3517074 0.0896721 0.0685662 0.1021253 3.6376199 7 Ga 2.9329230 -0.1578525 -0.0898484 -0.1370772 3.3517074 -0.0896721 -0.0685662 -0.1021253 3.6376199 8 Ga 2.9329230 0.1578525 -0.0898484 0.1370772 3.3517074 0.0896721 -0.0685662 0.1021253 3.6376199 9 O -2.0148420 0.0000000 -0.9201337 0.0000000 -1.7747277 0.0000000 -0.6782234 0.0000000 -2.2270242 10 O -2.0148420 0.0000000 -0.9201337 0.0000000 -1.7747277 0.0000000 -0.6782234 0.0000000 -2.2270242 11 O -2.0148420 0.0000000 0.9201337 0.0000000 -1.7747277 0.0000000 0.6782234 0.0000000 -2.2270242 12 O -2.0148420 0.0000000 0.9201337 0.0000000 -1.7747277 0.0000000 0.6782234 0.0000000 -2.2270242 13 O -2.5332637 0.0000000 0.3480123 0.0000000 -1.8044989 0.0000000 0.0864726 0.0000000 -2.3495189 14 O -2.5332637 0.0000000 0.3480123 0.0000000 -1.8044989 0.0000000 0.0864726 0.0000000 -2.3495189 15 O -2.5332637 0.0000000 -0.3480123 0.0000000 -1.8044989 0.0000000 -0.0864726 0.0000000 -2.3495189 16 O -2.5332637 0.0000000 -0.3480123 0.0000000 -1.8044989 0.0000000 -0.0864726 0.0000000 -2.3495189 17 O -1.5394940 0.4864151 0.3860300 0.6472671 -2.9292298 0.0245026 0.2185619 -0.0898088 -1.9294031 18 O -1.5394940 -0.4864151 0.3860300 -0.6472671 -2.9292298 -0.0245026 0.2185619 0.0898088 -1.9294031 19 O -1.5394940 -0.4864151 -0.3860300 -0.6472671 -2.9292298 0.0245026 -0.2185619 -0.0898088 -1.9294031 20 O -1.5394940 0.4864151 -0.3860300 0.6472671 -2.9292298 -0.0245026 -0.2185619 0.0898088 -1.9294031 21 O -1.5394940 0.4864151 0.3860300 0.6472671 -2.9292298 0.0245026 0.2185619 -0.0898088 -1.9294031 22 O -1.5394940 -0.4864151 0.3860300 -0.6472671 -2.9292298 -0.0245026 0.2185619 0.0898088 -1.9294031 23 O -1.5394940 -0.4864151 -0.3860300 -0.6472671 -2.9292298 0.0245026 -0.2185619 -0.0898088 -1.9294031 24 O -1.5394940 0.4864151 -0.3860300 0.6472671 -2.9292298 -0.0245026 -0.2185619 0.0898088 -1.9294031 25 B 1.1248547 0.0000000 -1.2867212 0.0000000 3.4961794 0.0000000 -0.8864118 0.0000000 2.0382617 26 B 1.1248547 0.0000000 -1.2867212 0.0000000 3.4961794 0.0000000 -0.8864118 0.0000000 2.0382617 27 B 1.1248547 0.0000000 1.2867212 0.0000000 3.4961794 0.0000000 0.8864118 0.0000000 2.0382617 28 B 1.1248547 0.0000000 1.2867212 0.0000000 3.4961794 0.0000000 0.8864118 0.0000000 2.0382617 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (yxy) -0.00000007 (yxy) -0.00000007 (yyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 8 6 ] 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: 0.59, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 80 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 1.584 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 5.929 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 8.114 ( 0.000 0.000 0.000) 0.000 8.238 ( 0.000 0.000 0.000) 0.000 8.250 ( 0.000 0.000 0.000) 0.000 8.658 ( 0.000 0.000 0.000) 0.000 8.714 ( 0.000 0.000 0.000) 0.000 8.765 ( 0.000 0.000 0.000) 0.000 8.927 ( 0.000 0.000 0.000) 0.000 8.995 ( 0.000 0.000 0.000) 0.000 9.033 ( 0.000 0.000 0.000) 0.000 9.162 ( 0.000 0.000 0.000) 0.000 9.288 ( 0.000 0.000 0.000) 0.000 9.790 ( 0.000 0.000 0.000) 0.000 10.051 ( 0.000 0.000 0.000) 0.000 10.105 ( 0.000 0.000 0.000) 0.000 10.505 ( 0.000 0.000 0.000) 0.000 10.635 ( 0.000 0.000 0.000) 0.000 10.983 ( 0.000 0.000 0.000) 0.000 11.002 ( 0.000 0.000 0.000) 0.000 11.435 ( 0.000 0.000 0.000) 0.000 12.673 ( 0.000 0.000 0.000) 0.000 13.350 ( 0.000 0.000 0.000) 0.000 13.659 ( 0.000 0.000 0.000) 0.000 14.947 ( 0.000 0.000 0.000) 0.000 15.006 ( 0.000 0.000 0.000) 0.000 15.921 ( 0.000 0.000 0.000) 0.000 16.499 ( 0.000 0.000 0.000) 0.000 16.673 ( 0.000 0.000 0.000) 0.000 16.822 ( 0.000 0.000 0.000) 0.000 17.393 ( 0.000 0.000 0.000) 0.000 17.457 ( 0.000 0.000 0.000) 0.000 18.223 ( 0.000 0.000 0.000) 0.000 18.467 ( 0.000 0.000 0.000) 0.000 18.595 ( 0.000 0.000 0.000) 0.000 18.640 ( 0.000 0.000 0.000) 0.000 18.714 ( 0.000 0.000 0.000) 0.000 18.744 ( 0.000 0.000 0.000) 0.000 19.275 ( 0.000 0.000 0.000) 0.000 19.547 ( 0.000 0.000 0.000) 0.000 20.123 ( 0.000 0.000 0.000) 0.000 20.146 ( 0.000 0.000 0.000) 0.000 20.635 ( 0.000 0.000 0.000) 0.000 20.830 ( 0.000 0.000 0.000) 0.000 27.469 ( 0.000 0.000 0.000) 0.000 27.639 ( 0.000 0.000 0.000) 0.000 27.839 ( 0.000 0.000 0.000) 0.000 27.853 ( 0.000 0.000 0.000) 0.000 36.203 ( 0.000 0.000 0.000) 0.000 36.343 ( 0.000 0.000 0.000) 0.000 36.475 ( 0.000 0.000 0.000) 0.000 36.581 ( 0.000 0.000 0.000) 0.000 36.654 ( 0.000 0.000 0.000) 0.000 37.147 ( 0.000 0.000 0.000) 0.000 37.204 ( 0.000 0.000 0.000) 0.000 38.567 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 23.778 0.000 0.000) 23.778 0.588 ( 27.617 0.000 0.000) 27.617 0.595 ( 26.592 0.000 0.000) 26.592 1.582 ( -0.479 0.000 0.000) 0.479 1.665 ( 7.495 0.000 0.000) 7.495 1.974 ( -0.521 0.000 0.000) 0.521 2.027 ( -0.997 0.000 0.000) 0.997 2.134 ( 5.299 0.000 0.000) 5.299 2.350 ( -3.142 0.000 0.000) 3.142 2.372 ( -8.087 0.000 0.000) 8.087 2.733 ( -6.041 0.000 0.000) 6.041 2.849 ( -1.107 0.000 0.000) 1.107 3.089 ( 1.865 0.000 0.000) 1.865 3.375 ( 1.875 0.000 0.000) 1.875 3.709 ( 3.714 0.000 0.000) 3.714 3.942 ( -0.502 0.000 0.000) 0.502 4.037 ( -1.972 0.000 0.000) 1.972 4.071 ( 2.177 0.000 0.000) 2.177 4.823 ( 3.865 0.000 0.000) 3.865 4.825 ( 3.865 0.000 0.000) 3.865 5.008 ( 1.973 0.000 0.000) 1.973 5.586 ( -4.089 0.000 0.000) 4.089 5.618 ( -2.452 0.000 0.000) 2.452 5.732 ( -1.686 0.000 0.000) 1.686 5.892 ( -3.164 0.000 0.000) 3.164 6.030 ( 6.354 0.000 0.000) 6.354 6.654 ( -3.914 0.000 0.000) 3.914 6.821 ( -4.931 0.000 0.000) 4.931 7.173 ( -6.985 0.000 0.000) 6.985 7.418 ( 6.852 0.000 0.000) 6.852 8.068 ( -4.582 0.000 0.000) 4.582 8.261 ( 1.050 0.000 0.000) 1.050 8.311 ( 6.519 0.000 0.000) 6.519 8.724 ( -3.850 0.000 0.000) 3.850 8.746 ( 0.284 0.000 0.000) 0.284 8.912 ( -1.531 0.000 0.000) 1.531 8.959 ( -2.245 0.000 0.000) 2.245 9.008 ( -1.808 0.000 0.000) 1.808 9.173 ( 0.022 0.000 0.000) 0.022 9.218 ( -5.992 0.000 0.000) 5.992 9.493 ( 5.336 0.000 0.000) 5.336 10.091 ( 3.899 0.000 0.000) 3.899 10.214 ( 9.432 0.000 0.000) 9.432 10.536 ( 2.951 0.000 0.000) 2.951 10.598 ( -3.520 0.000 0.000) 3.520 10.922 ( -5.038 0.000 0.000) 5.038 10.996 ( -1.384 0.000 0.000) 1.384 11.373 ( -6.202 0.000 0.000) 6.202 11.691 ( 5.226 0.000 0.000) 5.226 13.187 ( -13.223 0.000 0.000) 13.223 13.626 ( 0.687 0.000 0.000) 0.687 13.735 ( 4.702 0.000 0.000) 4.702 15.021 ( 7.073 0.000 0.000) 7.073 15.087 ( 7.350 0.000 0.000) 7.350 15.892 ( -2.834 0.000 0.000) 2.834 16.550 ( 5.084 0.000 0.000) 5.084 16.556 ( -10.774 0.000 0.000) 10.774 16.842 ( 1.953 0.000 0.000) 1.953 17.353 ( -3.806 0.000 0.000) 3.806 17.785 ( -6.414 0.000 0.000) 6.414 18.271 ( 4.443 0.000 0.000) 4.443 18.528 ( 5.581 0.000 0.000) 5.581 18.644 ( 0.363 0.000 0.000) 0.363 18.653 ( -2.657 0.000 0.000) 2.657 18.761 ( 1.241 0.000 0.000) 1.241 18.808 ( 5.828 0.000 0.000) 5.828 19.245 ( -2.874 0.000 0.000) 2.874 19.519 ( -2.704 0.000 0.000) 2.704 20.144 ( 2.059 0.000 0.000) 2.059 20.589 ( 0.939 0.000 0.000) 0.939 20.609 ( -2.501 0.000 0.000) 2.501 20.815 ( -1.485 0.000 0.000) 1.485 27.476 ( 0.725 0.000 0.000) 0.725 27.631 ( -0.907 0.000 0.000) 0.907 27.842 ( 0.278 0.000 0.000) 0.278 27.853 ( 0.040 0.000 0.000) 0.040 36.259 ( 5.306 0.000 0.000) 5.306 36.348 ( 0.468 0.000 0.000) 0.468 36.466 ( -0.838 0.000 0.000) 0.838 36.586 ( 0.468 0.000 0.000) 0.468 36.652 ( -0.184 0.000 0.000) 0.184 37.159 ( -4.330 0.000 0.000) 4.330 38.041 ( 1.090 0.000 0.000) 1.090 38.522 ( -4.191 0.000 0.000) 4.191 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 18.872 0.000 0.000) 18.872 1.067 ( 19.390 0.000 0.000) 19.390 1.114 ( 22.903 0.000 0.000) 22.903 1.556 ( -2.408 0.000 0.000) 2.408 1.855 ( 9.419 0.000 0.000) 9.419 1.966 ( -0.217 0.000 0.000) 0.217 2.001 ( -1.359 0.000 0.000) 1.359 2.152 ( -12.464 0.000 0.000) 12.464 2.264 ( -4.718 0.000 0.000) 4.718 2.285 ( 9.128 0.000 0.000) 9.128 2.576 ( -8.689 0.000 0.000) 8.689 2.803 ( -3.735 0.000 0.000) 3.735 3.151 ( 4.257 0.000 0.000) 4.257 3.400 ( -0.033 0.000 0.000) 0.033 3.820 ( 6.717 0.000 0.000) 6.717 3.929 ( -0.680 0.000 0.000) 0.680 3.985 ( -2.748 0.000 0.000) 2.748 4.107 ( 0.616 0.000 0.000) 0.616 4.927 ( 5.566 0.000 0.000) 5.566 4.938 ( 6.786 0.000 0.000) 6.786 5.071 ( 4.153 0.000 0.000) 4.153 5.473 ( -6.643 0.000 0.000) 6.643 5.579 ( -1.129 0.000 0.000) 1.129 5.678 ( -3.254 0.000 0.000) 3.254 5.832 ( -1.518 0.000 0.000) 1.518 6.182 ( 7.815 0.000 0.000) 7.815 6.562 ( -18.391 0.000 0.000) 18.391 6.563 ( -4.687 0.000 0.000) 4.687 7.162 ( 5.536 0.000 0.000) 5.536 7.594 ( 8.262 0.000 0.000) 8.262 7.942 ( -5.777 0.000 0.000) 5.777 8.297 ( 2.599 0.000 0.000) 2.599 8.473 ( 8.530 0.000 0.000) 8.530 8.618 ( -6.172 0.000 0.000) 6.172 8.630 ( -11.095 0.000 0.000) 11.095 8.863 ( -3.302 0.000 0.000) 3.302 8.931 ( -1.171 0.000 0.000) 1.171 8.986 ( -0.241 0.000 0.000) 0.241 9.080 ( -6.396 0.000 0.000) 6.396 9.146 ( -2.283 0.000 0.000) 2.283 9.694 ( 13.315 0.000 0.000) 13.315 10.209 ( 7.461 0.000 0.000) 7.461 10.402 ( 2.385 0.000 0.000) 2.385 10.530 ( 2.453 0.000 0.000) 2.453 10.621 ( 5.051 0.000 0.000) 5.051 10.784 ( -8.193 0.000 0.000) 8.193 10.944 ( -3.660 0.000 0.000) 3.660 11.198 ( -10.135 0.000 0.000) 10.135 11.863 ( 11.373 0.000 0.000) 11.373 12.866 ( -17.255 0.000 0.000) 17.255 13.658 ( 2.502 0.000 0.000) 2.502 13.800 ( 1.280 0.000 0.000) 1.280 15.229 ( 12.918 0.000 0.000) 12.918 15.276 ( 10.342 0.000 0.000) 10.342 15.806 ( -5.461 0.000 0.000) 5.461 16.266 ( -16.607 0.000 0.000) 16.607 16.713 ( 10.815 0.000 0.000) 10.815 16.901 ( 3.790 0.000 0.000) 3.790 17.247 ( -6.064 0.000 0.000) 6.064 17.592 ( -12.129 0.000 0.000) 12.129 18.392 ( 6.882 0.000 0.000) 6.882 18.614 ( -1.076 0.000 0.000) 1.076 18.650 ( 0.038 0.000 0.000) 0.038 18.677 ( 8.417 0.000 0.000) 8.417 18.756 ( -1.783 0.000 0.000) 1.783 18.962 ( 8.546 0.000 0.000) 8.546 19.159 ( -5.463 0.000 0.000) 5.463 19.437 ( -5.217 0.000 0.000) 5.217 20.208 ( 4.146 0.000 0.000) 4.146 20.535 ( -4.558 0.000 0.000) 4.558 20.617 ( 1.802 0.000 0.000) 1.802 20.773 ( -2.498 0.000 0.000) 2.498 27.498 ( 1.380 0.000 0.000) 1.380 27.605 ( -1.546 0.000 0.000) 1.546 27.849 ( 0.300 0.000 0.000) 0.300 27.854 ( 0.040 0.000 0.000) 0.040 36.362 ( 0.911 0.000 0.000) 0.911 36.411 ( 9.145 0.000 0.000) 9.145 36.443 ( -1.353 0.000 0.000) 1.353 36.600 ( 0.786 0.000 0.000) 0.786 36.646 ( -0.452 0.000 0.000) 0.452 37.031 ( -7.984 0.000 0.000) 7.984 38.079 ( 2.690 0.000 0.000) 2.690 38.408 ( -6.515 0.000 0.000) 6.515 ======================= Grid point 3 (4/80) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 12.370 0.000 0.000) 12.370 1.403 ( 13.036 0.000 0.000) 13.036 1.468 ( -6.499 0.000 0.000) 6.499 1.480 ( 9.764 0.000 0.000) 9.764 1.918 ( -7.323 0.000 0.000) 7.323 1.940 ( -3.283 0.000 0.000) 3.283 1.966 ( 0.224 0.000 0.000) 0.224 1.977 ( -0.891 0.000 0.000) 0.891 2.237 ( 4.633 0.000 0.000) 4.633 2.393 ( -8.810 0.000 0.000) 8.810 2.492 ( 10.414 0.000 0.000) 10.414 2.685 ( -7.824 0.000 0.000) 7.824 3.258 ( 5.703 0.000 0.000) 5.703 3.361 ( -3.749 0.000 0.000) 3.749 3.920 ( 0.038 0.000 0.000) 0.038 3.937 ( -1.687 0.000 0.000) 1.687 3.965 ( 6.842 0.000 0.000) 6.842 4.077 ( -3.638 0.000 0.000) 3.638 5.031 ( 3.882 0.000 0.000) 3.882 5.051 ( 2.667 0.000 0.000) 2.667 5.179 ( 6.311 0.000 0.000) 6.311 5.324 ( -7.519 0.000 0.000) 7.519 5.577 ( 0.928 0.000 0.000) 0.928 5.614 ( -2.665 0.000 0.000) 2.665 5.889 ( 8.257 0.000 0.000) 8.257 6.170 ( -17.910 0.000 0.000) 17.910 6.335 ( 6.917 0.000 0.000) 6.917 6.461 ( -5.365 0.000 0.000) 5.365 7.341 ( 10.955 0.000 0.000) 10.955 7.572 ( -9.861 0.000 0.000) 9.861 8.022 ( 13.282 0.000 0.000) 13.282 8.340 ( -15.988 0.000 0.000) 15.988 8.371 ( 4.638 0.000 0.000) 4.638 8.485 ( -6.258 0.000 0.000) 6.258 8.642 ( 7.438 0.000 0.000) 7.438 8.774 ( -5.371 0.000 0.000) 5.371 8.910 ( -0.184 0.000 0.000) 0.184 8.943 ( -3.388 0.000 0.000) 3.388 9.037 ( 1.929 0.000 0.000) 1.929 9.091 ( -2.880 0.000 0.000) 2.880 9.988 ( 14.287 0.000 0.000) 14.287 10.255 ( -11.273 0.000 0.000) 11.273 10.389 ( 9.736 0.000 0.000) 9.736 10.595 ( -9.970 0.000 0.000) 9.970 10.735 ( 5.823 0.000 0.000) 5.823 10.736 ( 11.937 0.000 0.000) 11.937 10.851 ( -5.254 0.000 0.000) 5.254 10.975 ( -11.301 0.000 0.000) 11.301 12.147 ( 15.880 0.000 0.000) 15.880 12.499 ( -17.974 0.000 0.000) 17.974 13.723 ( 3.562 0.000 0.000) 3.562 13.787 ( -2.248 0.000 0.000) 2.248 15.487 ( 9.789 0.000 0.000) 9.789 15.538 ( 16.768 0.000 0.000) 16.768 15.669 ( -7.810 0.000 0.000) 7.810 15.902 ( -18.193 0.000 0.000) 18.193 16.984 ( 14.978 0.000 0.000) 14.978 16.996 ( 5.350 0.000 0.000) 5.350 17.117 ( -6.316 0.000 0.000) 6.316 17.303 ( -15.429 0.000 0.000) 15.429 18.533 ( 6.219 0.000 0.000) 6.219 18.602 ( -0.649 0.000 0.000) 0.649 18.648 ( 0.131 0.000 0.000) 0.131 18.692 ( -3.971 0.000 0.000) 3.971 18.856 ( 8.693 0.000 0.000) 8.693 19.024 ( -7.506 0.000 0.000) 7.506 19.142 ( 8.657 0.000 0.000) 8.657 19.308 ( -7.318 0.000 0.000) 7.318 20.310 ( 5.578 0.000 0.000) 5.578 20.428 ( -5.714 0.000 0.000) 5.714 20.662 ( 2.490 0.000 0.000) 2.490 20.717 ( -2.804 0.000 0.000) 2.804 27.531 ( 1.803 0.000 0.000) 1.803 27.569 ( -1.858 0.000 0.000) 1.858 27.853 ( 0.133 0.000 0.000) 0.133 27.854 ( 0.002 0.000 0.000) 0.002 36.385 ( 1.276 0.000 0.000) 1.276 36.413 ( -1.467 0.000 0.000) 1.467 36.617 ( 0.870 0.000 0.000) 0.870 36.620 ( 10.809 0.000 0.000) 10.809 36.634 ( -0.727 0.000 0.000) 0.727 36.840 ( -10.312 0.000 0.000) 10.312 38.155 ( 4.745 0.000 0.000) 4.745 38.272 ( -6.432 0.000 0.000) 6.432 ======================= Grid point 7 (5/80) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 23.413 0.000) 23.413 0.593 ( 0.000 27.570 0.000) 27.570 1.057 ( 0.000 38.140 0.000) 38.140 1.566 ( 0.000 -1.268 0.000) 1.268 1.629 ( 0.000 3.746 0.000) 3.746 1.935 ( 0.000 -3.372 0.000) 3.372 2.053 ( 0.000 1.720 0.000) 1.720 2.348 ( 0.000 27.550 0.000) 27.550 2.350 ( 0.000 6.369 0.000) 6.369 2.481 ( 0.000 1.754 0.000) 1.754 2.778 ( 0.000 -1.929 0.000) 1.929 2.980 ( 0.000 4.747 0.000) 4.747 2.982 ( 0.000 9.999 0.000) 9.999 3.056 ( 0.000 -1.542 0.000) 1.542 3.234 ( 0.000 -8.078 0.000) 8.078 3.976 ( 0.000 -6.153 0.000) 6.153 4.214 ( 0.000 0.006 0.000) 0.006 4.265 ( 0.000 15.965 0.000) 15.965 4.715 ( 0.000 -4.856 0.000) 4.856 4.778 ( 0.000 0.866 0.000) 0.866 5.354 ( 0.000 10.018 0.000) 10.018 5.632 ( 0.000 -2.187 0.000) 2.187 5.650 ( 0.000 2.680 0.000) 2.680 5.830 ( 0.000 6.303 0.000) 6.303 6.002 ( 0.000 6.482 0.000) 6.482 6.117 ( 0.000 7.706 0.000) 7.706 6.664 ( 0.000 -8.590 0.000) 8.590 6.761 ( 0.000 5.451 0.000) 5.451 7.060 ( 0.000 -3.800 0.000) 3.800 7.311 ( 0.000 -3.215 0.000) 3.215 8.114 ( 0.000 0.013 0.000) 0.013 8.171 ( 0.000 -6.014 0.000) 6.014 8.307 ( 0.000 2.940 0.000) 2.940 8.616 ( 0.000 -12.656 0.000) 12.656 8.662 ( 0.000 0.720 0.000) 0.720 8.689 ( 0.000 -2.193 0.000) 2.193 8.957 ( 0.000 -7.059 0.000) 7.059 9.024 ( 0.000 3.238 0.000) 3.238 9.192 ( 0.000 2.762 0.000) 2.762 9.237 ( 0.000 -5.045 0.000) 5.045 9.662 ( 0.000 -10.881 0.000) 10.881 9.971 ( 0.000 -7.674 0.000) 7.674 10.048 ( 0.000 -5.515 0.000) 5.515 10.535 ( 0.000 2.847 0.000) 2.847 10.655 ( 0.000 2.472 0.000) 2.472 10.972 ( 0.000 -17.113 0.000) 17.113 11.020 ( 0.000 4.196 0.000) 4.196 11.026 ( 0.000 2.175 0.000) 2.175 11.602 ( 0.000 8.731 0.000) 8.731 12.607 ( 0.000 -6.046 0.000) 6.046 13.382 ( 0.000 3.034 0.000) 3.034 13.644 ( 0.000 -1.054 0.000) 1.054 15.063 ( 0.000 5.397 0.000) 5.397 15.164 ( 0.000 19.223 0.000) 19.223 15.927 ( 0.000 0.986 0.000) 0.986 16.489 ( 0.000 -0.973 0.000) 0.973 16.750 ( 0.000 6.519 0.000) 6.519 16.967 ( 0.000 12.075 0.000) 12.075 17.275 ( 0.000 -14.813 0.000) 14.813 18.147 ( 0.000 -3.713 0.000) 3.713 18.215 ( 0.000 -0.604 0.000) 0.604 18.571 ( 0.000 4.871 0.000) 4.871 18.604 ( 0.000 4.068 0.000) 4.068 18.608 ( 0.000 -2.780 0.000) 2.780 18.676 ( 0.000 -2.165 0.000) 2.165 18.868 ( 0.000 4.496 0.000) 4.496 19.219 ( 0.000 -5.077 0.000) 5.077 19.522 ( 0.000 -2.473 0.000) 2.473 20.123 ( 0.000 -0.032 0.000) 0.032 20.140 ( 0.000 -0.513 0.000) 0.513 20.634 ( 0.000 -0.112 0.000) 0.112 20.809 ( 0.000 -1.900 0.000) 1.900 27.478 ( 0.000 0.954 0.000) 0.954 27.646 ( 0.000 0.683 0.000) 0.683 27.823 ( 0.000 -1.511 0.000) 1.511 27.845 ( 0.000 -0.719 0.000) 0.719 36.193 ( 0.000 -0.880 0.000) 0.880 36.360 ( 0.000 1.524 0.000) 1.524 36.436 ( 0.000 -3.274 0.000) 3.274 36.573 ( 0.000 -0.741 0.000) 0.741 37.268 ( 0.000 5.741 0.000) 5.741 37.316 ( 0.000 15.020 0.000) 15.020 38.501 ( 0.000 -6.057 0.000) 6.057 39.610 ( 0.000 -5.496 0.000) 5.496 ======================= Grid point 8 (6/80) ======================= q-point: ( 0.14 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 11.935 16.827 0.000) 20.630 0.814 ( 17.811 18.028 0.000) 25.343 1.177 ( 9.671 29.165 0.000) 30.726 1.621 ( -0.881 3.407 0.000) 3.519 1.635 ( 7.205 -1.865 0.000) 7.442 1.944 ( -0.540 -3.440 0.000) 3.482 2.049 ( -0.287 2.368 0.000) 2.385 2.356 ( 1.137 8.710 0.000) 8.784 2.395 ( -7.856 1.876 0.000) 8.077 2.415 ( 3.855 21.721 0.000) 22.060 2.712 ( -6.170 -1.963 0.000) 6.475 2.978 ( -0.358 10.889 0.000) 10.894 3.072 ( 1.906 -1.357 0.000) 2.339 3.261 ( 2.103 -8.162 0.000) 8.428 3.317 ( 20.080 -10.026 0.000) 22.444 3.982 ( 0.244 -6.093 0.000) 6.098 4.149 ( -4.377 5.013 0.000) 6.655 4.261 ( -0.424 15.537 0.000) 15.543 4.757 ( 4.099 -4.459 0.000) 6.057 4.780 ( 0.942 0.580 0.000) 1.107 5.287 ( -1.824 15.385 0.000) 15.493 5.606 ( -4.018 2.564 0.000) 4.766 5.612 ( -1.584 -1.052 0.000) 1.902 5.815 ( -1.465 6.504 0.000) 6.667 5.971 ( -2.832 6.997 0.000) 7.549 6.116 ( 3.073 7.446 0.000) 8.055 6.701 ( -4.956 4.158 0.000) 6.469 6.741 ( 0.913 -7.857 0.000) 7.910 7.027 ( -5.047 -8.245 0.000) 9.667 7.378 ( 6.131 -3.886 0.000) 7.259 8.039 ( -6.162 -3.012 0.000) 6.859 8.274 ( 7.924 -3.261 0.000) 8.569 8.380 ( 3.510 5.636 0.000) 6.640 8.540 ( -0.530 -8.173 0.000) 8.190 8.565 ( -3.570 -11.957 0.000) 12.478 8.805 ( -3.151 -4.027 0.000) 5.113 8.976 ( 0.975 -4.211 0.000) 4.323 9.026 ( 3.256 3.462 0.000) 4.752 9.172 ( -5.283 -4.732 0.000) 7.092 9.263 ( 3.509 3.521 0.000) 4.971 9.495 ( -6.292 -4.075 0.000) 7.497 9.993 ( 2.311 -8.721 0.000) 9.022 10.146 ( 8.007 -6.972 0.000) 10.617 10.548 ( 0.986 2.585 0.000) 2.767 10.662 ( 1.033 4.792 0.000) 4.902 10.945 ( -5.450 1.839 0.000) 5.752 11.015 ( -0.808 0.631 0.000) 1.025 11.112 ( 1.653 -18.048 0.000) 18.124 11.720 ( 7.963 4.256 0.000) 9.029 12.970 ( 23.501 -27.046 0.000) 35.830 13.221 ( -12.962 3.351 0.000) 13.388 13.710 ( 3.793 -1.974 0.000) 4.275 15.138 ( 6.857 4.937 0.000) 8.450 15.225 ( 5.885 18.112 0.000) 19.044 15.900 ( -2.658 1.213 0.000) 2.921 16.531 ( 4.299 -1.583 0.000) 4.582 16.655 ( -9.548 7.812 0.000) 12.337 16.990 ( 2.235 12.181 0.000) 12.385 17.330 ( 3.513 -15.098 0.000) 15.501 17.818 ( -19.968 7.275 0.000) 21.252 18.259 ( 4.150 -0.848 0.000) 4.235 18.579 ( 1.014 2.608 0.000) 2.798 18.614 ( 0.458 -2.683 0.000) 2.721 18.647 ( -1.300 -0.122 0.000) 1.306 18.709 ( 4.939 0.139 0.000) 4.941 18.915 ( 3.683 4.984 0.000) 6.198 19.192 ( -2.571 -4.811 0.000) 5.455 19.496 ( -2.464 -2.240 0.000) 3.330 20.142 ( 2.079 -0.168 0.000) 2.085 20.324 ( 10.761 -10.404 0.000) 14.968 20.608 ( -2.490 -0.102 0.000) 2.492 20.792 ( -1.671 -2.054 0.000) 2.648 27.486 ( 0.723 0.953 0.000) 1.196 27.637 ( -0.849 0.676 0.000) 1.085 27.826 ( 0.282 -1.503 0.000) 1.530 27.840 ( -0.272 -0.906 0.000) 0.946 36.235 ( 4.241 -1.236 0.000) 4.417 36.368 ( 0.769 1.804 0.000) 1.961 36.460 ( 1.713 -1.109 0.000) 2.040 36.583 ( 0.970 -0.329 0.000) 1.024 37.224 ( -4.194 5.856 0.000) 7.203 37.237 ( -7.215 22.434 0.000) 23.566 38.456 ( -4.152 -6.024 0.000) 7.316 38.747 ( -44.894 34.029 0.000) 56.333 ======================= Grid point 9 (7/80) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 15.030 6.628 0.000) 16.427 1.200 ( 17.770 7.732 0.000) 19.379 1.393 ( 10.676 17.539 0.000) 20.533 1.585 ( -2.799 2.671 0.000) 3.868 1.811 ( 7.023 -2.822 0.000) 7.569 1.930 ( 1.213 -3.141 0.000) 3.367 2.049 ( 0.535 4.635 0.000) 4.665 2.185 ( -11.888 2.602 0.000) 12.170 2.322 ( -3.432 5.517 0.000) 6.498 2.547 ( -9.259 -2.268 0.000) 9.532 2.560 ( 8.821 24.354 0.000) 25.902 2.958 ( -1.945 13.046 0.000) 13.190 3.130 ( 3.776 -1.729 0.000) 4.153 3.296 ( 0.858 -7.652 0.000) 7.700 3.638 ( 11.654 -8.227 0.000) 14.265 3.969 ( -1.751 -5.071 0.000) 5.365 4.091 ( -0.808 8.421 0.000) 8.459 4.244 ( -1.415 13.394 0.000) 13.468 4.826 ( 3.389 -1.845 0.000) 3.859 4.872 ( 6.307 -3.802 0.000) 7.364 5.312 ( 3.264 13.887 0.000) 14.265 5.506 ( -5.004 2.367 0.000) 5.535 5.588 ( -0.323 1.115 0.000) 1.161 5.769 ( -3.088 8.109 0.000) 8.677 5.907 ( -2.227 6.520 0.000) 6.890 6.223 ( 6.320 4.161 0.000) 7.567 6.568 ( -16.218 0.236 0.000) 16.219 6.592 ( -5.263 2.502 0.000) 5.828 7.014 ( 5.302 -11.851 0.000) 12.983 7.517 ( 4.599 -7.521 0.000) 8.815 7.893 ( -4.979 -4.435 0.000) 6.668 8.391 ( -0.527 6.146 0.000) 6.169 8.455 ( 7.906 -2.979 0.000) 8.449 8.510 ( -0.969 -5.400 0.000) 5.486 8.596 ( -3.699 -4.723 0.000) 5.999 8.634 ( -4.704 -10.723 0.000) 11.710 8.956 ( -3.329 -4.504 0.000) 5.601 9.070 ( -1.380 7.403 0.000) 7.530 9.092 ( -1.030 0.100 0.000) 1.035 9.213 ( -4.487 3.480 0.000) 5.679 9.588 ( 11.288 -8.537 0.000) 14.153 10.049 ( 2.093 -12.399 0.000) 12.574 10.312 ( 6.888 -8.410 0.000) 10.871 10.585 ( 3.770 4.856 0.000) 6.147 10.712 ( 3.852 6.739 0.000) 7.762 10.797 ( -8.632 -0.331 0.000) 8.638 10.974 ( -3.116 2.397 0.000) 3.931 11.057 ( -5.575 -10.456 0.000) 11.850 11.907 ( 11.067 3.859 0.000) 11.721 12.905 ( -17.239 3.708 0.000) 17.633 13.337 ( 12.982 -22.941 0.000) 26.359 13.749 ( -0.379 -4.451 0.000) 4.467 15.315 ( 9.648 3.909 0.000) 10.410 15.402 ( 11.145 15.297 0.000) 18.926 15.820 ( -4.938 2.014 0.000) 5.333 16.381 ( -16.005 9.836 0.000) 18.786 16.672 ( 9.397 -3.235 0.000) 9.938 17.055 ( 4.043 12.173 0.000) 12.826 17.349 ( -2.319 -9.799 0.000) 10.070 17.472 ( -14.131 5.536 0.000) 15.177 18.371 ( 6.274 -1.558 0.000) 6.465 18.595 ( -0.754 -1.161 0.000) 1.384 18.622 ( 0.290 -2.322 0.000) 2.340 18.629 ( 1.006 -0.966 0.000) 1.395 18.803 ( 3.893 1.472 0.000) 4.162 19.013 ( 6.069 3.826 0.000) 7.174 19.116 ( -4.719 -3.912 0.000) 6.129 19.422 ( -4.758 -1.565 0.000) 5.008 20.206 ( 4.179 -0.119 0.000) 4.180 20.489 ( 5.920 -8.794 0.000) 10.601 20.534 ( -4.545 -0.081 0.000) 4.546 20.743 ( -2.959 -2.583 0.000) 3.928 27.508 ( 1.367 0.938 0.000) 1.658 27.612 ( -1.493 0.738 0.000) 1.666 27.833 ( 0.305 -1.480 0.000) 1.511 27.837 ( -0.003 -1.305 0.000) 1.305 36.359 ( 7.084 -2.072 0.000) 7.381 36.391 ( 1.409 2.556 0.000) 2.918 36.488 ( 1.031 2.703 0.000) 2.893 36.611 ( 1.572 0.710 0.000) 1.725 37.065 ( -8.233 26.828 0.000) 28.063 37.104 ( -7.073 6.749 0.000) 9.776 38.222 ( -10.794 12.126 0.000) 16.234 38.344 ( -6.304 -5.820 0.000) 8.580 ======================= Grid point 10 (8/80) ======================= q-point: ( 0.43 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 12.020 1.629 0.000) 12.130 1.415 ( -2.652 0.145 0.000) 2.656 1.572 ( 5.977 3.895 0.000) 7.134 1.592 ( 7.241 10.718 0.000) 12.935 1.827 ( -1.115 -4.688 0.000) 4.818 1.937 ( -10.865 2.653 0.000) 11.184 2.062 ( 6.754 2.183 0.000) 7.098 2.081 ( 2.117 8.067 0.000) 8.340 2.252 ( -1.538 4.116 0.000) 4.394 2.353 ( -9.035 -2.577 0.000) 9.395 2.740 ( 8.241 20.206 0.000) 21.822 2.884 ( -5.426 16.176 0.000) 17.062 3.217 ( 4.222 -3.284 0.000) 5.349 3.285 ( -2.024 -5.839 0.000) 6.179 3.817 ( 6.177 -5.859 0.000) 8.514 3.913 ( -3.582 -4.468 0.000) 5.727 4.119 ( 3.240 10.517 0.000) 11.005 4.195 ( -3.397 11.389 0.000) 11.885 4.908 ( 4.075 -3.513 0.000) 5.380 4.957 ( 0.590 -3.767 0.000) 3.813 5.385 ( 3.096 9.721 0.000) 10.202 5.431 ( -2.121 4.112 0.000) 4.627 5.608 ( 2.435 4.688 0.000) 5.283 5.685 ( -4.597 8.574 0.000) 9.729 5.944 ( 7.004 4.669 0.000) 8.418 6.194 ( -15.739 2.090 0.000) 15.877 6.370 ( 5.441 3.379 0.000) 6.405 6.486 ( -5.284 2.249 0.000) 5.742 7.188 ( 10.762 -12.826 0.000) 16.743 7.426 ( -11.078 -12.830 0.000) 16.951 7.996 ( 13.005 -2.475 0.000) 13.238 8.306 ( -15.504 -3.110 0.000) 15.813 8.403 ( 1.026 1.773 0.000) 2.049 8.447 ( -2.686 -2.195 0.000) 3.469 8.632 ( 5.909 -0.987 0.000) 5.991 8.677 ( 1.075 -7.170 0.000) 7.250 8.902 ( -0.242 -4.320 0.000) 4.326 8.971 ( -5.999 3.396 0.000) 6.893 9.110 ( 1.965 5.142 0.000) 5.505 9.155 ( -2.184 5.712 0.000) 6.115 9.836 ( 11.549 -12.035 0.000) 16.680 10.021 ( -5.580 -14.905 0.000) 15.915 10.439 ( 6.874 -3.276 0.000) 7.615 10.608 ( -9.191 -1.868 0.000) 9.379 10.721 ( 8.397 1.564 0.000) 8.541 10.808 ( 5.165 5.664 0.000) 7.665 10.883 ( -6.258 0.658 0.000) 6.292 10.922 ( -6.437 -0.489 0.000) 6.455 12.184 ( 15.692 3.520 0.000) 16.082 12.536 ( -18.064 3.585 0.000) 18.416 13.552 ( 8.498 -14.230 0.000) 16.574 13.692 ( -5.013 -8.324 0.000) 9.718 15.511 ( 8.933 2.655 0.000) 9.319 15.637 ( 3.983 5.287 0.000) 6.619 15.736 ( 4.171 10.114 0.000) 10.940 16.033 ( -17.144 11.626 0.000) 20.714 16.906 ( 12.897 -5.661 0.000) 14.085 17.154 ( 5.460 11.433 0.000) 12.670 17.179 ( -13.085 -8.908 0.000) 15.829 17.274 ( -6.042 9.927 0.000) 11.621 18.496 ( 5.331 -2.677 0.000) 5.965 18.569 ( -1.832 -2.618 0.000) 3.195 18.627 ( 0.267 -1.699 0.000) 1.720 18.639 ( -0.622 -2.255 0.000) 2.339 18.889 ( 5.009 0.983 0.000) 5.104 19.005 ( -5.860 -2.032 0.000) 6.202 19.157 ( 7.445 1.242 0.000) 7.548 19.304 ( -6.610 -0.461 0.000) 6.626 20.309 ( 5.593 -0.074 0.000) 5.593 20.427 ( -5.709 -0.064 0.000) 5.709 20.591 ( 4.327 -5.648 0.000) 7.115 20.674 ( -3.732 -3.681 0.000) 5.242 27.540 ( 1.772 0.894 0.000) 1.984 27.578 ( -1.814 0.821 0.000) 1.991 27.837 ( 0.122 -1.452 0.000) 1.457 27.838 ( 0.030 -1.426 0.000) 1.426 36.423 ( 1.581 3.319 0.000) 3.676 36.445 ( 0.070 2.193 0.000) 2.194 36.557 ( 6.062 -0.197 0.000) 6.065 36.632 ( -0.417 0.634 0.000) 0.759 36.938 ( -3.309 20.146 0.000) 20.416 36.962 ( -5.468 11.102 0.000) 12.375 38.144 ( 1.067 -0.912 0.000) 1.404 38.218 ( -5.466 -4.832 0.000) 7.296 ======================= Grid point 14 (9/80) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 0.000 17.849 0.000) 17.849 1.147 ( 0.000 24.184 0.000) 24.184 1.541 ( 0.000 1.963 0.000) 1.963 1.547 ( 0.000 9.135 0.000) 9.135 1.723 ( 0.000 4.567 0.000) 4.567 1.868 ( 0.000 -2.801 0.000) 2.801 2.124 ( 0.000 5.309 0.000) 5.309 2.500 ( 0.000 7.197 0.000) 7.197 2.515 ( 0.000 1.094 0.000) 1.094 2.718 ( 0.000 -3.698 0.000) 3.698 2.989 ( 0.000 -2.825 0.000) 2.825 3.006 ( 0.000 -8.835 0.000) 8.835 3.134 ( 0.000 9.820 0.000) 9.820 3.185 ( 0.000 41.837 0.000) 41.837 3.284 ( 0.000 12.746 0.000) 12.746 3.824 ( 0.000 -6.897 0.000) 6.897 4.236 ( 0.000 3.875 0.000) 3.875 4.580 ( 0.000 11.006 0.000) 11.006 4.637 ( 0.000 -2.069 0.000) 2.069 4.864 ( 0.000 7.820 0.000) 7.820 5.543 ( 0.000 -6.594 0.000) 6.594 5.608 ( 0.000 13.335 0.000) 13.335 5.784 ( 0.000 10.082 0.000) 10.082 5.958 ( 0.000 5.151 0.000) 5.151 6.192 ( 0.000 11.605 0.000) 11.605 6.361 ( 0.000 15.330 0.000) 15.330 6.437 ( 0.000 -12.339 0.000) 12.339 6.918 ( 0.000 9.564 0.000) 9.564 6.921 ( 0.000 -9.807 0.000) 9.807 7.207 ( 0.000 -6.569 0.000) 6.569 8.006 ( 0.000 -9.087 0.000) 9.087 8.082 ( 0.000 -5.534 0.000) 5.534 8.250 ( 0.000 -10.182 0.000) 10.182 8.353 ( 0.000 -7.544 0.000) 7.544 8.629 ( 0.000 -3.260 0.000) 3.260 8.660 ( 0.000 -2.587 0.000) 2.587 8.744 ( 0.000 -13.061 0.000) 13.061 9.057 ( 0.000 -12.183 0.000) 12.183 9.171 ( 0.000 11.191 0.000) 11.191 9.271 ( 0.000 4.364 0.000) 4.364 9.430 ( 0.000 -8.000 0.000) 8.000 9.761 ( 0.000 -10.459 0.000) 10.459 9.880 ( 0.000 -9.628 0.000) 9.628 10.584 ( 0.000 -18.959 0.000) 18.959 10.621 ( 0.000 5.068 0.000) 5.068 10.739 ( 0.000 4.755 0.000) 4.755 11.090 ( 0.000 3.738 0.000) 3.738 11.128 ( 0.000 5.344 0.000) 5.344 11.750 ( 0.000 5.575 0.000) 5.575 12.431 ( 0.000 -10.114 0.000) 10.114 13.471 ( 0.000 4.973 0.000) 4.973 13.630 ( 0.000 -0.061 0.000) 0.061 15.233 ( 0.000 10.675 0.000) 10.675 15.681 ( 0.000 27.429 0.000) 27.429 15.974 ( 0.000 3.453 0.000) 3.453 16.463 ( 0.000 -0.937 0.000) 0.937 16.755 ( 0.000 -15.176 0.000) 15.176 17.079 ( 0.000 6.052 0.000) 6.052 17.231 ( 0.000 10.207 0.000) 10.207 18.032 ( 0.000 -7.072 0.000) 7.072 18.211 ( 0.000 0.598 0.000) 0.598 18.538 ( 0.000 -3.430 0.000) 3.430 18.585 ( 0.000 0.181 0.000) 0.181 18.640 ( 0.000 -1.203 0.000) 1.203 18.791 ( 0.000 9.083 0.000) 9.083 18.962 ( 0.000 4.078 0.000) 4.078 19.082 ( 0.000 -6.927 0.000) 6.927 19.439 ( 0.000 -5.439 0.000) 5.439 20.121 ( 0.000 -0.158 0.000) 0.158 20.127 ( 0.000 -0.632 0.000) 0.632 20.632 ( 0.000 0.038 0.000) 0.038 20.758 ( 0.000 -2.744 0.000) 2.744 27.510 ( 0.000 2.040 0.000) 2.040 27.668 ( 0.000 1.358 0.000) 1.358 27.777 ( 0.000 -2.724 0.000) 2.724 27.823 ( 0.000 -1.381 0.000) 1.381 36.173 ( 0.000 -0.800 0.000) 0.800 36.353 ( 0.000 -4.294 0.000) 4.294 36.402 ( 0.000 2.319 0.000) 2.319 36.553 ( 0.000 -1.097 0.000) 1.097 37.430 ( 0.000 9.203 0.000) 9.203 37.732 ( 0.000 23.112 0.000) 23.112 38.328 ( 0.000 -9.857 0.000) 9.857 39.435 ( 0.000 -11.080 0.000) 11.080 ======================= Grid point 15 (10/80) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 5.577 16.273 0.000) 17.202 1.233 ( 7.605 19.880 0.000) 21.284 1.562 ( 2.737 7.075 0.000) 7.586 1.616 ( 6.601 2.236 0.000) 6.969 1.709 ( -1.403 4.438 0.000) 4.655 1.868 ( -0.572 -2.867 0.000) 2.923 2.139 ( 1.559 6.322 0.000) 6.512 2.433 ( -7.377 1.323 0.000) 7.495 2.496 ( -0.527 7.079 0.000) 7.099 2.652 ( -6.175 -3.692 0.000) 7.195 3.000 ( 0.959 -1.217 0.000) 1.550 3.048 ( 3.480 -8.636 0.000) 9.311 3.110 ( 1.356 22.399 0.000) 22.440 3.283 ( -0.035 13.341 0.000) 13.341 3.372 ( 12.188 18.559 0.000) 22.203 3.835 ( 0.722 -6.550 0.000) 6.590 4.238 ( 0.572 6.373 0.000) 6.398 4.548 ( -2.256 8.336 0.000) 8.636 4.703 ( 5.455 0.163 0.000) 5.457 4.873 ( 0.929 8.464 0.000) 8.515 5.510 ( -2.441 -1.877 0.000) 3.079 5.633 ( 2.554 10.774 0.000) 11.073 5.738 ( -4.278 10.200 0.000) 11.061 5.953 ( -0.359 5.956 0.000) 5.967 6.171 ( -2.203 11.847 0.000) 12.050 6.324 ( -0.203 9.613 0.000) 9.615 6.532 ( 5.154 -8.166 0.000) 9.656 6.819 ( -7.897 7.126 0.000) 10.637 6.864 ( -6.106 -8.696 0.000) 10.626 7.250 ( 3.433 -8.179 0.000) 8.870 7.907 ( -8.774 -9.774 0.000) 13.134 8.187 ( 9.355 -5.040 0.000) 10.626 8.272 ( 2.389 -12.244 0.000) 12.475 8.370 ( 2.393 -3.714 0.000) 4.419 8.549 ( -4.026 1.296 0.000) 4.230 8.681 ( -3.046 -7.376 0.000) 7.980 8.807 ( 3.715 -12.015 0.000) 12.576 9.007 ( -3.290 -10.653 0.000) 11.150 9.157 ( 2.799 8.922 0.000) 9.351 9.340 ( -2.032 1.266 0.000) 2.394 9.371 ( 0.770 -1.093 0.000) 1.337 9.769 ( 0.642 -10.867 0.000) 10.886 9.940 ( 5.239 -11.369 0.000) 12.518 10.635 ( 2.208 -21.029 0.000) 21.144 10.643 ( 2.279 5.808 0.000) 6.239 10.775 ( 3.174 5.331 0.000) 6.204 11.053 ( -4.424 5.065 0.000) 6.725 11.088 ( -1.745 3.388 0.000) 3.811 11.825 ( 6.749 5.107 0.000) 8.463 12.577 ( 12.895 -14.098 0.000) 19.106 13.323 ( -11.942 5.964 0.000) 13.348 13.666 ( 0.994 -2.022 0.000) 2.253 15.295 ( 5.728 9.938 0.000) 11.470 15.707 ( 2.505 24.572 0.000) 24.699 15.964 ( -0.936 5.615 0.000) 5.693 16.490 ( 2.815 -1.798 0.000) 3.340 16.756 ( -1.753 -9.253 0.000) 9.418 17.028 ( -3.522 -0.200 0.000) 3.528 17.252 ( 1.980 9.919 0.000) 10.115 17.884 ( -11.862 -1.772 0.000) 11.994 18.251 ( 3.690 0.420 0.000) 3.714 18.547 ( 0.839 -3.176 0.000) 3.285 18.598 ( 1.162 0.153 0.000) 1.173 18.651 ( -0.276 -0.023 0.000) 0.277 18.792 ( 0.822 6.598 0.000) 6.649 19.004 ( 3.274 3.335 0.000) 4.674 19.063 ( -1.828 -6.497 0.000) 6.749 19.420 ( -1.817 -5.065 0.000) 5.381 20.138 ( 2.099 -0.155 0.000) 2.105 20.200 ( 5.873 -3.080 0.000) 6.632 20.607 ( -2.469 0.050 0.000) 2.469 20.737 ( -2.024 -2.900 0.000) 3.536 27.517 ( 0.711 2.030 0.000) 2.151 27.659 ( -0.786 1.406 0.000) 1.610 27.781 ( 0.329 -2.685 0.000) 2.705 27.816 ( -0.539 -1.393 0.000) 1.494 36.213 ( 3.987 -0.703 0.000) 4.049 36.411 ( 4.850 -3.446 0.000) 5.949 36.418 ( 1.465 2.695 0.000) 3.067 36.572 ( 1.771 -0.745 0.000) 1.921 37.390 ( -3.731 9.402 0.000) 10.115 37.683 ( -4.639 21.843 0.000) 22.330 38.284 ( -4.020 -9.780 0.000) 10.574 39.066 ( -30.154 1.103 0.000) 30.174 ======================= Grid point 16 (11/80) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 8.592 12.624 0.000) 15.270 1.410 ( 8.183 11.245 0.000) 13.907 1.656 ( 6.035 7.332 0.000) 9.496 1.665 ( -2.639 4.672 0.000) 5.366 1.769 ( 4.074 -0.817 0.000) 4.155 1.862 ( 3.641 -2.620 0.000) 4.486 2.189 ( 2.033 7.583 0.000) 7.851 2.244 ( -9.101 3.380 0.000) 9.709 2.471 ( -2.057 7.762 0.000) 8.030 2.486 ( -9.304 -3.486 0.000) 9.936 3.029 ( 1.974 -0.053 0.000) 1.974 3.117 ( 2.511 -8.818 0.000) 9.169 3.171 ( 3.743 18.415 0.000) 18.791 3.281 ( -0.239 15.361 0.000) 15.363 3.598 ( 8.847 5.935 0.000) 10.653 3.839 ( -0.586 -5.640 0.000) 5.670 4.276 ( 3.189 10.784 0.000) 11.246 4.494 ( -2.954 7.779 0.000) 8.321 4.843 ( 7.583 0.382 0.000) 7.592 4.905 ( 2.222 9.055 0.000) 9.324 5.471 ( -1.196 -0.743 0.000) 1.408 5.620 ( -6.689 9.607 0.000) 11.706 5.712 ( 4.985 11.968 0.000) 12.964 5.953 ( 0.671 7.991 0.000) 8.019 6.098 ( -4.624 11.557 0.000) 12.448 6.356 ( 2.111 6.412 0.000) 6.751 6.548 ( -7.175 -1.538 0.000) 7.338 6.665 ( -6.214 4.920 0.000) 7.926 6.754 ( 1.097 -10.686 0.000) 10.743 7.274 ( -3.843 -14.773 0.000) 15.265 7.774 ( -0.383 -6.276 0.000) 6.288 8.322 ( 0.619 -15.517 0.000) 15.530 8.364 ( 5.219 -3.799 0.000) 6.455 8.478 ( 8.709 1.113 0.000) 8.780 8.486 ( -2.811 -0.008 0.000) 2.811 8.535 ( -7.856 -3.264 0.000) 8.507 8.782 ( -4.824 -11.952 0.000) 12.888 9.036 ( 5.786 -5.475 0.000) 7.966 9.197 ( -7.949 0.624 0.000) 7.973 9.285 ( 6.078 6.976 0.000) 9.252 9.443 ( 3.884 -2.454 0.000) 4.594 9.774 ( -0.650 -12.026 0.000) 12.044 10.071 ( 7.095 -13.456 0.000) 15.212 10.588 ( -6.737 -18.205 0.000) 19.412 10.717 ( 4.757 7.105 0.000) 8.551 10.854 ( 4.212 6.113 0.000) 7.424 10.971 ( -2.857 3.130 0.000) 4.238 11.055 ( -1.833 3.886 0.000) 4.297 12.011 ( 11.308 5.717 0.000) 12.672 12.892 ( 16.379 -18.107 0.000) 24.416 13.021 ( -16.942 7.078 0.000) 18.361 13.632 ( -4.600 -6.216 0.000) 7.733 15.445 ( 8.232 8.422 0.000) 11.777 15.767 ( 2.059 13.710 0.000) 13.864 15.957 ( 1.670 14.554 0.000) 14.650 16.586 ( 6.516 -4.354 0.000) 7.837 16.611 ( -11.687 7.434 0.000) 13.851 16.985 ( -1.691 -14.293 0.000) 14.393 17.307 ( 3.212 9.015 0.000) 9.570 17.642 ( -10.247 3.908 0.000) 10.967 18.349 ( 5.510 0.007 0.000) 5.510 18.569 ( 1.176 -2.333 0.000) 2.612 18.607 ( -2.009 1.891 0.000) 2.759 18.625 ( -0.309 0.311 0.000) 0.438 18.833 ( 2.625 2.230 0.000) 3.444 19.011 ( -3.058 -5.155 0.000) 5.993 19.079 ( 4.084 1.931 0.000) 4.517 19.365 ( -3.530 -3.988 0.000) 5.326 20.204 ( 4.259 -0.064 0.000) 4.259 20.336 ( 6.807 -5.354 0.000) 8.660 20.534 ( -4.522 0.073 0.000) 4.523 20.677 ( -3.769 -3.399 0.000) 5.075 27.538 ( 1.314 1.980 0.000) 2.376 27.637 ( -1.377 1.531 0.000) 2.059 27.789 ( 0.405 -2.558 0.000) 2.590 27.806 ( -0.368 -1.650 0.000) 1.691 36.332 ( 7.229 -0.464 0.000) 7.244 36.459 ( 2.462 3.631 0.000) 4.387 36.515 ( 4.485 -0.612 0.000) 4.526 36.618 ( 2.339 -0.055 0.000) 2.340 37.295 ( -4.655 10.640 0.000) 11.613 37.549 ( -8.146 19.781 0.000) 21.393 38.179 ( -5.639 -9.328 0.000) 10.900 38.456 ( -24.850 7.000 0.000) 25.817 ======================= Grid point 17 (12/80) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 8.397 9.059 0.000) 12.352 1.488 ( -2.548 6.353 0.000) 6.844 1.651 ( 3.012 4.029 0.000) 5.030 1.733 ( -3.673 1.039 0.000) 3.817 1.806 ( 8.326 4.144 0.000) 9.300 2.006 ( -10.879 3.134 0.000) 11.321 2.050 ( 10.778 -2.223 0.000) 11.005 2.252 ( -5.469 3.081 0.000) 6.277 2.325 ( 0.307 4.170 0.000) 4.181 2.408 ( -4.109 8.950 0.000) 9.848 3.082 ( 2.921 -2.360 0.000) 3.755 3.131 ( -1.263 -6.983 0.000) 7.096 3.239 ( 2.525 16.003 0.000) 16.201 3.271 ( -0.792 16.487 0.000) 16.506 3.733 ( 4.711 -0.979 0.000) 4.812 3.806 ( -2.554 -4.024 0.000) 4.766 4.355 ( 3.962 11.107 0.000) 11.792 4.430 ( -3.339 8.780 0.000) 9.394 4.962 ( 2.759 8.014 0.000) 8.476 4.968 ( 3.231 3.178 0.000) 4.532 5.459 ( 0.126 0.057 0.000) 0.138 5.497 ( -4.224 5.341 0.000) 6.809 5.829 ( 6.081 13.542 0.000) 14.845 5.946 ( -4.255 14.308 0.000) 14.927 6.056 ( 4.484 5.195 0.000) 6.863 6.245 ( -11.879 2.122 0.000) 12.067 6.483 ( 3.207 7.269 0.000) 7.945 6.563 ( -4.175 5.582 0.000) 6.970 6.880 ( 8.985 -14.422 0.000) 16.992 7.094 ( -11.181 -16.855 0.000) 20.226 7.914 ( 11.765 -5.562 0.000) 13.014 8.183 ( -12.882 -9.714 0.000) 16.134 8.414 ( -0.257 -1.182 0.000) 1.210 8.414 ( 0.374 -1.445 0.000) 1.492 8.522 ( 2.311 -6.531 0.000) 6.928 8.577 ( -1.889 -5.489 0.000) 5.804 8.797 ( 8.819 -3.462 0.000) 9.474 9.009 ( -10.216 0.701 0.000) 10.240 9.175 ( 6.985 0.172 0.000) 6.987 9.298 ( -4.117 6.335 0.000) 7.555 9.584 ( 8.325 -9.632 0.000) 12.731 9.722 ( -4.658 -11.843 0.000) 12.726 10.229 ( 8.341 -14.206 0.000) 16.473 10.412 ( -9.287 -15.165 0.000) 17.782 10.824 ( 5.155 6.851 0.000) 8.574 10.913 ( -3.363 4.327 0.000) 5.480 10.938 ( 3.755 5.853 0.000) 6.954 11.007 ( -2.928 4.937 0.000) 5.740 12.292 ( 15.954 6.525 0.000) 17.236 12.651 ( -18.414 7.126 0.000) 19.745 13.215 ( 14.585 -16.098 0.000) 21.723 13.476 ( -10.431 -11.273 0.000) 15.359 15.611 ( 7.447 6.878 0.000) 10.138 15.737 ( -4.494 5.864 0.000) 7.387 16.085 ( 10.266 19.566 0.000) 22.096 16.339 ( -13.628 14.989 0.000) 20.258 16.746 ( 8.470 -8.492 0.000) 11.994 16.906 ( -6.295 -13.538 0.000) 14.930 17.381 ( 4.049 7.559 0.000) 8.575 17.480 ( -5.877 6.107 0.000) 8.475 18.460 ( 4.890 -0.168 0.000) 4.893 18.545 ( -3.476 0.781 0.000) 3.563 18.594 ( 1.318 -0.979 0.000) 1.642 18.619 ( -0.844 0.096 0.000) 0.849 18.886 ( 2.567 -0.398 0.000) 2.598 18.945 ( -3.177 -2.925 0.000) 4.319 19.174 ( 5.055 -0.147 0.000) 5.057 19.278 ( -4.818 -2.303 0.000) 5.341 20.308 ( 5.640 0.029 0.000) 5.640 20.427 ( -5.712 0.075 0.000) 5.713 20.469 ( 6.101 -5.219 0.000) 8.029 20.585 ( -5.101 -4.254 0.000) 6.643 27.570 ( 1.669 1.864 0.000) 2.502 27.605 ( -1.688 1.698 0.000) 2.394 27.796 ( 0.266 -2.335 0.000) 2.350 27.800 ( -0.185 -2.024 0.000) 2.032 36.477 ( 5.396 0.918 0.000) 5.474 36.506 ( 1.530 4.063 0.000) 4.342 36.582 ( 2.588 1.576 0.000) 3.030 36.637 ( -1.344 0.030 0.000) 1.344 37.248 ( 1.420 14.366 0.000) 14.436 37.365 ( -8.787 18.356 0.000) 20.351 38.084 ( -2.651 -7.394 0.000) 7.855 38.122 ( -7.842 -1.291 0.000) 7.947 ======================= Grid point 21 (13/80) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.000 11.065 0.000) 11.065 1.514 ( 0.000 -1.994 0.000) 1.994 1.577 ( 0.000 15.562 0.000) 15.562 1.707 ( 0.000 4.713 0.000) 4.713 1.800 ( 0.000 2.212 0.000) 2.212 1.818 ( 0.000 -1.971 0.000) 1.971 2.287 ( 0.000 10.033 0.000) 10.033 2.527 ( 0.000 0.490 0.000) 0.490 2.626 ( 0.000 -4.772 0.000) 4.772 2.642 ( 0.000 6.189 0.000) 6.189 2.796 ( 0.000 -10.718 0.000) 10.718 2.888 ( 0.000 -5.624 0.000) 5.624 3.381 ( 0.000 12.908 0.000) 12.908 3.533 ( 0.000 9.563 0.000) 9.563 3.722 ( 0.000 -2.776 0.000) 2.776 3.740 ( 0.000 5.149 0.000) 5.149 4.563 ( 0.000 26.860 0.000) 26.860 4.624 ( 0.000 0.660 0.000) 0.660 4.691 ( 0.000 0.404 0.000) 0.404 5.143 ( 0.000 20.079 0.000) 20.079 5.349 ( 0.000 -11.771 0.000) 11.771 5.905 ( 0.000 14.703 0.000) 14.703 5.996 ( 0.000 7.424 0.000) 7.424 6.040 ( 0.000 2.745 0.000) 2.745 6.140 ( 0.000 -16.469 0.000) 16.469 6.494 ( 0.000 15.996 0.000) 15.996 6.633 ( 0.000 -17.270 0.000) 17.270 6.759 ( 0.000 22.088 0.000) 22.088 7.036 ( 0.000 -9.573 0.000) 9.573 7.191 ( 0.000 16.905 0.000) 16.905 7.805 ( 0.000 -9.605 0.000) 9.605 7.858 ( 0.000 -25.371 0.000) 25.371 7.907 ( 0.000 -6.265 0.000) 6.265 8.361 ( 0.000 5.363 0.000) 5.363 8.388 ( 0.000 -20.793 0.000) 20.793 8.566 ( 0.000 -2.369 0.000) 2.369 8.578 ( 0.000 -3.425 0.000) 3.425 8.764 ( 0.000 -13.623 0.000) 13.623 9.355 ( 0.000 3.080 0.000) 3.080 9.356 ( 0.000 1.330 0.000) 1.330 9.477 ( 0.000 14.981 0.000) 14.981 9.591 ( 0.000 -4.907 0.000) 4.907 9.681 ( 0.000 -8.269 0.000) 8.269 10.188 ( 0.000 -18.331 0.000) 18.331 10.735 ( 0.000 5.186 0.000) 5.186 10.820 ( 0.000 2.194 0.000) 2.194 11.174 ( 0.000 3.854 0.000) 3.854 11.219 ( 0.000 2.758 0.000) 2.758 11.859 ( 0.000 5.398 0.000) 5.398 12.204 ( 0.000 -10.745 0.000) 10.745 13.571 ( 0.000 3.996 0.000) 3.996 13.636 ( 0.000 0.309 0.000) 0.309 15.511 ( 0.000 15.508 0.000) 15.508 16.065 ( 0.000 4.829 0.000) 4.829 16.152 ( 0.000 10.073 0.000) 10.073 16.324 ( 0.000 -21.788 0.000) 21.788 16.555 ( 0.000 15.329 0.000) 15.329 17.294 ( 0.000 -5.641 0.000) 5.641 17.326 ( 0.000 13.621 0.000) 13.621 17.850 ( 0.000 -10.110 0.000) 10.110 18.251 ( 0.000 3.337 0.000) 3.337 18.464 ( 0.000 -4.288 0.000) 4.288 18.594 ( 0.000 0.602 0.000) 0.602 18.621 ( 0.000 -0.693 0.000) 0.693 18.951 ( 0.000 5.748 0.000) 5.748 18.994 ( 0.000 0.438 0.000) 0.438 19.027 ( 0.000 1.802 0.000) 1.802 19.292 ( 0.000 -8.333 0.000) 8.333 20.116 ( 0.000 -0.311 0.000) 0.311 20.116 ( 0.000 -0.275 0.000) 0.275 20.638 ( 0.000 0.594 0.000) 0.594 20.702 ( 0.000 -2.413 0.000) 2.413 27.564 ( 0.000 3.051 0.000) 3.051 27.702 ( 0.000 1.889 0.000) 1.889 27.711 ( 0.000 -3.461 0.000) 3.461 27.788 ( 0.000 -1.885 0.000) 1.885 36.168 ( 0.000 0.481 0.000) 0.481 36.265 ( 0.000 -3.876 0.000) 3.876 36.452 ( 0.000 2.253 0.000) 2.253 36.527 ( 0.000 -1.357 0.000) 1.357 37.641 ( 0.000 10.520 0.000) 10.520 38.103 ( 0.000 -11.076 0.000) 11.076 38.245 ( 0.000 24.505 0.000) 24.505 39.142 ( 0.000 -16.626 0.000) 16.626 ======================= Grid point 22 (14/80) ======================= q-point: ( 0.14 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 4.124 10.603 0.000) 11.377 1.561 ( 5.030 -2.168 0.000) 5.478 1.597 ( 1.782 13.541 0.000) 13.657 1.727 ( 1.961 4.181 0.000) 4.618 1.789 ( -1.074 2.515 0.000) 2.735 1.827 ( 0.378 -1.405 0.000) 1.455 2.314 ( 2.353 9.719 0.000) 9.999 2.456 ( -5.937 1.627 0.000) 6.156 2.560 ( -6.054 -4.724 0.000) 7.678 2.639 ( -0.243 6.335 0.000) 6.340 2.839 ( 3.405 -10.839 0.000) 11.361 2.894 ( 0.681 -5.956 0.000) 5.995 3.410 ( 2.485 11.819 0.000) 12.077 3.542 ( 0.920 9.967 0.000) 10.009 3.739 ( -0.058 3.969 0.000) 3.969 3.739 ( 1.323 -2.592 0.000) 2.910 4.584 ( 1.678 24.876 0.000) 24.933 4.625 ( -0.494 1.734 0.000) 1.803 4.714 ( 2.885 -1.008 0.000) 3.056 5.139 ( -0.393 14.222 0.000) 14.227 5.381 ( 2.816 -4.723 0.000) 5.499 5.915 ( 1.379 13.077 0.000) 13.149 5.958 ( -3.257 8.231 0.000) 8.853 6.053 ( 0.816 3.069 0.000) 3.176 6.176 ( 3.139 -14.726 0.000) 15.057 6.467 ( -2.820 15.140 0.000) 15.400 6.602 ( -2.765 -13.264 0.000) 13.549 6.775 ( 0.998 19.480 0.000) 19.506 6.980 ( -7.126 -2.267 0.000) 7.478 7.101 ( -4.576 5.983 0.000) 7.533 7.688 ( -6.963 -9.867 0.000) 12.077 7.863 ( 0.586 -25.604 0.000) 25.610 8.078 ( 11.830 -3.868 0.000) 12.447 8.404 ( 4.387 5.209 0.000) 6.810 8.464 ( 4.422 -19.403 0.000) 19.900 8.532 ( -2.864 -1.728 0.000) 3.345 8.556 ( -2.541 -3.679 0.000) 4.471 8.764 ( 1.321 -11.190 0.000) 11.268 9.330 ( -3.794 3.193 0.000) 4.958 9.340 ( 0.714 4.713 0.000) 4.766 9.517 ( 2.591 10.972 0.000) 11.274 9.594 ( 0.171 -4.904 0.000) 4.907 9.711 ( 2.815 -9.412 0.000) 9.824 10.203 ( 0.671 -19.630 0.000) 19.641 10.769 ( 3.305 5.593 0.000) 6.497 10.860 ( 3.650 2.239 0.000) 4.282 11.147 ( -3.533 3.321 0.000) 4.849 11.157 ( -3.454 2.674 0.000) 4.369 11.940 ( 7.454 6.103 0.000) 9.634 12.310 ( 9.549 -11.396 0.000) 14.867 13.454 ( -9.875 5.890 0.000) 11.498 13.623 ( -2.924 -2.282 0.000) 3.709 15.557 ( 4.304 14.779 0.000) 15.393 16.021 ( -3.025 7.012 0.000) 7.636 16.190 ( 2.740 6.301 0.000) 6.870 16.351 ( 2.264 -21.635 0.000) 21.753 16.573 ( 1.813 15.768 0.000) 15.872 17.252 ( -6.714 13.933 0.000) 15.467 17.310 ( 1.402 -5.790 0.000) 5.957 17.767 ( -7.092 -8.623 0.000) 11.165 18.287 ( 3.324 3.040 0.000) 4.504 18.479 ( 1.496 -3.905 0.000) 4.181 18.609 ( 1.471 0.840 0.000) 1.694 18.645 ( 1.242 -0.526 0.000) 1.349 18.932 ( -1.256 5.941 0.000) 6.072 18.985 ( -0.903 0.835 0.000) 1.230 19.048 ( 1.612 0.681 0.000) 1.750 19.281 ( -1.066 -8.002 0.000) 8.072 20.136 ( 2.248 0.012 0.000) 2.248 20.158 ( 3.568 -1.252 0.000) 3.781 20.613 ( -2.444 0.611 0.000) 2.519 20.678 ( -2.277 -2.500 0.000) 3.381 27.571 ( 0.666 3.021 0.000) 3.093 27.695 ( -0.684 1.933 0.000) 2.051 27.716 ( 0.441 -3.399 0.000) 3.427 27.781 ( -0.584 -1.871 0.000) 1.960 36.213 ( 4.427 0.878 0.000) 4.513 36.328 ( 5.633 -4.055 0.000) 6.940 36.474 ( 2.113 2.510 0.000) 3.281 36.551 ( 2.261 -1.197 0.000) 2.558 37.604 ( -3.376 10.567 0.000) 11.093 38.062 ( -3.768 -10.945 0.000) 11.576 38.158 ( -8.042 22.454 0.000) 23.851 38.934 ( -18.685 -11.916 0.000) 22.161 ======================= Grid point 23 (15/80) ======================= q-point: ( 0.29 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 6.876 10.594 0.000) 12.630 1.637 ( 1.780 9.466 0.000) 9.632 1.709 ( 7.588 -1.927 0.000) 7.829 1.760 ( -1.548 3.511 0.000) 3.838 1.779 ( 2.689 1.641 0.000) 3.150 1.838 ( 2.144 -0.084 0.000) 2.146 2.261 ( -8.976 1.444 0.000) 9.091 2.399 ( -9.101 -4.575 0.000) 10.186 2.422 ( 4.158 11.150 0.000) 11.900 2.629 ( -0.944 7.006 0.000) 7.070 2.908 ( 2.851 -10.783 0.000) 11.154 2.915 ( 1.228 -6.834 0.000) 6.944 3.470 ( 3.074 10.369 0.000) 10.815 3.563 ( 0.793 10.388 0.000) 10.418 3.741 ( 0.295 1.900 0.000) 1.923 3.761 ( 0.580 -2.003 0.000) 2.086 4.603 ( -1.188 4.229 0.000) 4.393 4.611 ( 0.525 19.280 0.000) 19.287 4.813 ( 6.349 -3.791 0.000) 7.395 5.123 ( -1.397 4.701 0.000) 4.904 5.454 ( 4.303 6.444 0.000) 7.749 5.864 ( -6.057 11.097 0.000) 12.642 5.972 ( 4.094 9.757 0.000) 10.581 6.075 ( 1.566 2.730 0.000) 3.147 6.251 ( 3.399 -11.408 0.000) 11.904 6.370 ( -6.434 12.677 0.000) 14.216 6.522 ( -4.367 -8.221 0.000) 9.309 6.798 ( 1.486 18.533 0.000) 18.592 6.811 ( -7.593 2.482 0.000) 7.988 6.999 ( -6.222 -1.878 0.000) 6.499 7.624 ( 1.666 -8.991 0.000) 9.144 7.877 ( 0.293 -25.847 0.000) 25.849 8.280 ( 6.509 -3.841 0.000) 7.558 8.453 ( -4.721 -1.443 0.000) 4.937 8.471 ( -3.232 -14.499 0.000) 14.855 8.485 ( -3.563 -2.205 0.000) 4.190 8.562 ( 11.179 5.297 0.000) 12.370 8.882 ( 9.732 -8.347 0.000) 12.821 9.216 ( -6.864 3.579 0.000) 7.741 9.384 ( 2.115 0.132 0.000) 2.119 9.532 ( -1.189 10.093 0.000) 10.163 9.594 ( -0.251 -4.191 0.000) 4.198 9.792 ( 5.030 -11.824 0.000) 12.849 10.176 ( -3.741 -19.420 0.000) 19.777 10.862 ( 5.325 6.070 0.000) 8.075 10.950 ( 4.618 2.590 0.000) 5.295 11.058 ( -2.953 4.163 0.000) 5.104 11.122 ( -1.262 1.900 0.000) 2.281 12.148 ( 12.586 7.382 0.000) 14.591 12.567 ( 14.933 -13.035 0.000) 19.822 13.186 ( -15.838 8.064 0.000) 17.773 13.496 ( -9.482 -6.599 0.000) 11.552 15.672 ( 6.402 13.045 0.000) 14.531 15.961 ( -2.792 8.032 0.000) 8.504 16.252 ( 3.280 1.835 0.000) 3.758 16.394 ( 1.276 -19.450 0.000) 19.492 16.633 ( 4.092 15.682 0.000) 16.207 17.080 ( -9.304 14.663 0.000) 17.366 17.347 ( 2.162 -6.174 0.000) 6.541 17.607 ( -7.560 -6.732 0.000) 10.123 18.377 ( 5.145 2.437 0.000) 5.693 18.522 ( 2.529 -2.770 0.000) 3.751 18.636 ( 0.529 0.718 0.000) 0.892 18.643 ( -1.460 0.988 0.000) 1.762 18.915 ( -0.305 5.201 0.000) 5.210 18.961 ( -1.343 1.856 0.000) 2.290 19.086 ( 2.100 -1.356 0.000) 2.499 19.248 ( -2.098 -7.017 0.000) 7.324 20.206 ( 4.437 0.278 0.000) 4.446 20.255 ( 5.694 -2.545 0.000) 6.237 20.540 ( -4.507 0.640 0.000) 4.552 20.610 ( -4.275 -2.747 0.000) 5.081 27.590 ( 1.185 2.904 0.000) 3.136 27.676 ( -1.181 2.090 0.000) 2.401 27.728 ( 0.654 -3.191 0.000) 3.257 27.767 ( -0.688 -2.001 0.000) 2.116 36.342 ( 7.654 1.424 0.000) 7.786 36.467 ( 7.117 -3.426 0.000) 7.899 36.532 ( 3.192 3.018 0.000) 4.393 36.609 ( 2.797 -0.812 0.000) 2.912 37.527 ( -3.116 10.893 0.000) 11.330 37.942 ( -12.099 17.550 0.000) 21.317 37.969 ( -4.525 -10.277 0.000) 11.229 38.474 ( -23.392 -4.964 0.000) 23.913 ======================= Grid point 24 (16/80) ======================= q-point: ( 0.43 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 6.028 10.069 0.000) 11.735 1.650 ( -1.242 7.853 0.000) 7.950 1.739 ( -0.075 3.681 0.000) 3.682 1.753 ( -0.922 1.366 0.000) 1.649 1.879 ( 6.768 1.890 0.000) 7.027 1.983 ( 10.277 -3.984 0.000) 11.022 2.056 ( -10.019 1.753 0.000) 10.171 2.199 ( -10.260 -4.352 0.000) 11.145 2.519 ( 4.518 10.231 0.000) 11.184 2.594 ( -2.621 8.421 0.000) 8.820 2.939 ( 0.953 -8.165 0.000) 8.220 2.945 ( 0.628 -9.762 0.000) 9.782 3.529 ( 2.511 9.889 0.000) 10.203 3.565 ( -0.801 10.205 0.000) 10.236 3.750 ( 0.609 0.355 0.000) 0.705 3.762 ( -0.398 -0.958 0.000) 1.038 4.590 ( 0.105 7.885 0.000) 7.886 4.604 ( -0.911 12.940 0.000) 12.972 4.954 ( 6.758 -5.428 0.000) 8.668 5.069 ( -4.131 -2.843 0.000) 5.015 5.565 ( 6.544 12.999 0.000) 14.553 5.716 ( -7.807 13.747 0.000) 15.809 6.070 ( 5.085 5.423 0.000) 7.434 6.119 ( 1.980 -0.521 0.000) 2.048 6.239 ( -4.822 12.066 0.000) 12.994 6.254 ( -3.452 -0.341 0.000) 3.469 6.509 ( 4.478 -8.303 0.000) 9.434 6.653 ( -8.124 -6.727 0.000) 10.548 6.836 ( 2.111 15.925 0.000) 16.064 6.890 ( -3.614 9.508 0.000) 10.172 7.726 ( 6.808 -13.755 0.000) 15.348 7.847 ( -3.890 -22.054 0.000) 22.394 8.360 ( 1.644 -3.460 0.000) 3.831 8.371 ( -2.142 -1.713 0.000) 2.743 8.399 ( -2.036 -8.448 0.000) 8.690 8.423 ( -2.479 -3.365 0.000) 4.180 8.818 ( 12.501 4.727 0.000) 13.365 9.048 ( -9.649 4.009 0.000) 10.449 9.111 ( 11.601 -5.921 0.000) 13.025 9.326 ( -8.254 -4.841 0.000) 9.569 9.536 ( 2.157 6.054 0.000) 6.427 9.578 ( -1.444 -1.154 0.000) 1.849 9.914 ( 6.747 -14.286 0.000) 15.799 10.059 ( -6.955 -16.759 0.000) 18.144 10.966 ( 4.242 5.870 0.000) 7.243 11.022 ( -1.433 5.059 0.000) 5.258 11.034 ( 3.375 2.923 0.000) 4.465 11.090 ( -2.090 2.497 0.000) 3.257 12.453 ( 16.896 8.550 0.000) 18.936 12.825 ( -18.613 8.981 0.000) 20.667 12.903 ( 17.093 -13.264 0.000) 21.636 13.240 ( -15.029 -10.762 0.000) 18.485 15.801 ( 5.712 11.041 0.000) 12.431 15.898 ( -3.718 9.215 0.000) 9.936 16.324 ( 3.624 -4.194 0.000) 5.543 16.387 ( -1.996 -12.744 0.000) 12.900 16.742 ( 6.425 14.713 0.000) 16.055 16.894 ( -8.375 14.694 0.000) 16.913 17.399 ( 2.959 -6.451 0.000) 7.098 17.477 ( -4.941 -6.339 0.000) 8.037 18.485 ( 5.142 2.096 0.000) 5.553 18.579 ( 2.853 -1.189 0.000) 3.091 18.581 ( -4.028 1.955 0.000) 4.477 18.628 ( -1.625 0.165 0.000) 1.633 18.918 ( 0.483 4.009 0.000) 4.038 18.934 ( -1.114 3.025 0.000) 3.224 19.137 ( 2.821 -3.455 0.000) 4.460 19.197 ( -2.836 -5.438 0.000) 6.133 20.313 ( 5.764 0.509 0.000) 5.786 20.381 ( 6.301 -3.140 0.000) 7.040 20.433 ( -5.753 0.625 0.000) 5.787 20.506 ( -5.713 -3.057 0.000) 6.480 27.618 ( 1.449 2.670 0.000) 3.038 27.648 ( -1.440 2.363 0.000) 2.767 27.741 ( 0.641 -2.826 0.000) 2.898 27.754 ( -0.612 -2.373 0.000) 2.451 36.501 ( 6.964 1.624 0.000) 7.151 36.578 ( 0.187 2.636 0.000) 2.642 36.589 ( 4.129 -1.151 0.000) 4.286 36.635 ( -0.694 -0.266 0.000) 0.743 37.527 ( 4.166 11.643 0.000) 12.365 37.695 ( -11.145 13.226 0.000) 17.295 37.920 ( 1.130 -8.004 0.000) 8.084 38.069 ( -14.161 -4.212 0.000) 14.774 ======================= Grid point 28 (17/80) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 0.000 -5.424 0.000) 5.424 1.440 ( 0.000 5.424 0.000) 5.424 1.776 ( 0.000 -2.281 0.000) 2.281 1.776 ( 0.000 2.281 0.000) 2.281 1.786 ( 0.000 -4.503 0.000) 4.503 1.786 ( 0.000 4.503 0.000) 4.503 2.512 ( 0.000 -8.387 0.000) 8.387 2.512 ( 0.000 8.387 0.000) 8.387 2.578 ( 0.000 -6.817 0.000) 6.817 2.578 ( 0.000 6.817 0.000) 6.817 2.766 ( 0.000 -5.754 0.000) 5.754 2.766 ( 0.000 5.754 0.000) 5.754 3.640 ( 0.000 -10.394 0.000) 10.394 3.640 ( 0.000 10.394 0.000) 10.394 3.669 ( 0.000 -3.568 0.000) 3.568 3.669 ( 0.000 3.568 0.000) 3.568 4.658 ( 0.000 -2.275 0.000) 2.275 4.658 ( 0.000 2.275 0.000) 2.275 5.045 ( 0.000 -17.419 0.000) 17.419 5.045 ( 0.000 17.419 0.000) 17.419 5.689 ( 0.000 -26.722 0.000) 26.722 5.689 ( 0.000 26.722 0.000) 26.722 6.070 ( 0.000 -0.319 0.000) 0.319 6.070 ( 0.000 0.319 0.000) 0.319 6.243 ( 0.000 -17.801 0.000) 17.801 6.243 ( 0.000 17.801 0.000) 17.801 6.803 ( 0.000 -12.665 0.000) 12.665 6.803 ( 0.000 12.665 0.000) 12.665 7.283 ( 0.000 -27.061 0.000) 27.061 7.283 ( 0.000 27.061 0.000) 27.061 7.572 ( 0.000 -14.948 0.000) 14.948 7.572 ( 0.000 14.948 0.000) 14.948 7.962 ( 0.000 -14.040 0.000) 14.040 7.962 ( 0.000 14.040 0.000) 14.040 8.521 ( 0.000 -9.508 0.000) 9.508 8.521 ( 0.000 9.508 0.000) 9.508 8.540 ( 0.000 -0.177 0.000) 0.177 8.540 ( 0.000 0.177 0.000) 0.177 9.384 ( 0.000 -0.437 0.000) 0.437 9.384 ( 0.000 0.437 0.000) 0.437 9.564 ( 0.000 -2.325 0.000) 2.325 9.564 ( 0.000 2.325 0.000) 2.325 9.816 ( 0.000 -16.799 0.000) 16.799 9.816 ( 0.000 16.799 0.000) 16.799 10.819 ( 0.000 -2.281 0.000) 2.281 10.819 ( 0.000 2.281 0.000) 2.281 11.234 ( 0.000 -1.340 0.000) 1.340 11.234 ( 0.000 1.340 0.000) 1.340 12.000 ( 0.000 -8.215 0.000) 8.215 12.000 ( 0.000 8.215 0.000) 8.215 13.628 ( 0.000 -1.390 0.000) 1.390 13.628 ( 0.000 1.390 0.000) 1.390 15.883 ( 0.000 -19.534 0.000) 19.534 15.883 ( 0.000 19.534 0.000) 19.534 16.162 ( 0.000 -3.842 0.000) 3.842 16.162 ( 0.000 3.842 0.000) 3.842 17.002 ( 0.000 -20.503 0.000) 20.503 17.002 ( 0.000 20.503 0.000) 20.503 17.608 ( 0.000 -12.647 0.000) 12.647 17.608 ( 0.000 12.647 0.000) 12.647 18.350 ( 0.000 -5.709 0.000) 5.709 18.350 ( 0.000 5.709 0.000) 5.709 18.608 ( 0.000 -0.662 0.000) 0.662 18.608 ( 0.000 0.662 0.000) 0.662 19.030 ( 0.000 -1.721 0.000) 1.721 19.030 ( 0.000 1.721 0.000) 1.721 19.105 ( 0.000 -8.479 0.000) 8.479 19.105 ( 0.000 8.479 0.000) 8.479 20.113 ( 0.000 -0.036 0.000) 0.036 20.113 ( 0.000 0.036 0.000) 0.036 20.660 ( 0.000 -1.496 0.000) 1.496 20.660 ( 0.000 1.496 0.000) 1.496 27.635 ( 0.000 -3.590 0.000) 3.590 27.635 ( 0.000 3.590 0.000) 3.590 27.745 ( 0.000 -2.086 0.000) 2.086 27.745 ( 0.000 2.086 0.000) 2.086 36.197 ( 0.000 -2.362 0.000) 2.362 36.197 ( 0.000 2.362 0.000) 2.362 36.495 ( 0.000 -1.774 0.000) 1.774 36.495 ( 0.000 1.774 0.000) 1.774 37.869 ( 0.000 -10.976 0.000) 10.976 37.869 ( 0.000 10.976 0.000) 10.976 38.737 ( 0.000 -21.560 0.000) 21.560 38.737 ( 0.000 21.560 0.000) 21.560 ======================= Grid point 30 (18/80) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 4.319 -5.485 0.000) 6.981 1.484 ( 4.319 5.485 0.000) 6.981 1.782 ( -0.307 -3.995 0.000) 4.007 1.782 ( -0.307 3.995 0.000) 4.007 1.792 ( 1.245 -2.200 0.000) 2.528 1.792 ( 1.245 2.200 0.000) 2.528 2.460 ( -5.361 -4.051 0.000) 6.719 2.460 ( -5.361 4.051 0.000) 6.719 2.599 ( 2.523 -11.128 0.000) 11.410 2.599 ( 2.523 11.128 0.000) 11.410 2.767 ( 0.143 -5.945 0.000) 5.947 2.767 ( 0.143 5.945 0.000) 5.947 3.646 ( 0.576 -9.474 0.000) 9.492 3.646 ( 0.576 9.474 0.000) 9.492 3.685 ( 1.354 -3.793 0.000) 4.027 3.685 ( 1.354 3.793 0.000) 4.027 4.668 ( 1.076 -2.496 0.000) 2.718 4.668 ( 1.076 2.496 0.000) 2.718 5.030 ( -1.602 -15.962 0.000) 16.042 5.030 ( -1.602 15.962 0.000) 16.042 5.723 ( 3.148 -24.012 0.000) 24.218 5.723 ( 3.148 24.012 0.000) 24.218 6.064 ( -0.597 -2.146 0.000) 2.228 6.064 ( -0.597 2.146 0.000) 2.228 6.263 ( 1.735 -16.159 0.000) 16.252 6.263 ( 1.735 16.159 0.000) 16.252 6.758 ( -4.599 -12.420 0.000) 13.244 6.758 ( -4.599 12.420 0.000) 13.244 7.286 ( 0.324 -27.062 0.000) 27.064 7.286 ( 0.324 27.062 0.000) 27.064 7.438 ( -8.239 -15.957 0.000) 17.959 7.438 ( -8.239 15.957 0.000) 17.959 8.113 ( 9.801 -9.671 0.000) 13.769 8.113 ( 9.801 9.671 0.000) 13.769 8.515 ( -2.421 -0.467 0.000) 2.465 8.515 ( -2.421 0.467 0.000) 2.465 8.554 ( 3.883 -8.578 0.000) 9.416 8.554 ( 3.883 8.578 0.000) 9.416 9.380 ( -0.871 -1.115 0.000) 1.415 9.380 ( -0.871 1.115 0.000) 1.415 9.574 ( 1.010 -3.029 0.000) 3.193 9.574 ( 1.010 3.029 0.000) 3.193 9.816 ( -0.057 -16.651 0.000) 16.651 9.816 ( -0.057 16.651 0.000) 16.651 10.858 ( 3.670 -2.411 0.000) 4.391 10.858 ( 3.670 2.411 0.000) 4.391 11.185 ( -3.692 -0.237 0.000) 3.699 11.185 ( -3.692 0.237 0.000) 3.699 12.096 ( 8.593 -8.801 0.000) 12.301 12.096 ( 8.593 8.801 0.000) 12.301 13.559 ( -6.782 -3.957 0.000) 7.852 13.559 ( -6.782 3.957 0.000) 7.852 15.916 ( 3.061 -19.056 0.000) 19.300 15.916 ( 3.061 19.056 0.000) 19.300 16.152 ( -0.802 -5.412 0.000) 5.471 16.152 ( -0.802 5.412 0.000) 5.471 17.019 ( 1.572 -20.243 0.000) 20.304 17.019 ( 1.572 20.243 0.000) 20.304 17.539 ( -6.153 -12.610 0.000) 14.031 17.539 ( -6.153 12.610 0.000) 14.031 18.376 ( 2.472 -5.163 0.000) 5.725 18.376 ( 2.472 5.163 0.000) 5.725 18.629 ( 1.596 -0.955 0.000) 1.860 18.629 ( 1.596 0.955 0.000) 1.860 19.027 ( -0.266 -2.794 0.000) 2.807 19.027 ( -0.266 2.794 0.000) 2.807 19.099 ( -0.594 -8.406 0.000) 8.427 19.099 ( -0.594 8.406 0.000) 8.427 20.140 ( 2.648 -0.450 0.000) 2.686 20.140 ( 2.648 0.450 0.000) 2.686 20.635 ( -2.396 -1.533 0.000) 2.845 20.635 ( -2.396 1.533 0.000) 2.845 27.641 ( 0.572 -3.535 0.000) 3.581 27.641 ( 0.572 3.535 0.000) 3.581 27.738 ( -0.609 -2.098 0.000) 2.185 27.738 ( -0.609 2.098 0.000) 2.185 36.253 ( 5.149 -2.839 0.000) 5.879 36.253 ( 5.149 2.839 0.000) 5.879 36.520 ( 2.391 -1.816 0.000) 3.002 36.520 ( 2.391 1.816 0.000) 3.002 37.830 ( -3.461 -10.862 0.000) 11.400 37.830 ( -3.461 10.862 0.000) 11.400 38.602 ( -12.454 -18.915 0.000) 22.647 38.602 ( -12.454 18.915 0.000) 22.647 ======================= Grid point 32 (19/80) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 7.751 -6.682 0.000) 10.234 1.614 ( 7.751 6.682 0.000) 10.234 1.775 ( -0.395 -2.868 0.000) 2.895 1.775 ( -0.395 2.868 0.000) 2.895 1.820 ( 1.736 -1.746 0.000) 2.462 1.820 ( 1.736 1.746 0.000) 2.462 2.308 ( -8.999 -3.452 0.000) 9.638 2.308 ( -8.999 3.452 0.000) 9.638 2.668 ( 3.652 -11.743 0.000) 12.298 2.668 ( 3.652 11.743 0.000) 12.298 2.771 ( 0.113 -6.661 0.000) 6.662 2.771 ( 0.113 6.661 0.000) 6.662 3.664 ( 1.214 -7.560 0.000) 7.657 3.664 ( 1.214 7.560 0.000) 7.657 3.711 ( 0.835 -3.940 0.000) 4.027 3.711 ( 0.835 3.940 0.000) 4.027 4.706 ( 2.717 -5.500 0.000) 6.135 4.706 ( 2.717 5.500 0.000) 6.135 4.975 ( -3.720 -13.952 0.000) 14.439 4.975 ( -3.720 13.952 0.000) 14.439 5.805 ( 4.565 -19.502 0.000) 20.029 5.805 ( 4.565 19.502 0.000) 20.029 6.044 ( -1.521 -5.526 0.000) 5.732 6.044 ( -1.521 5.526 0.000) 5.732 6.305 ( 2.151 -11.193 0.000) 11.397 6.305 ( 2.151 11.193 0.000) 11.397 6.614 ( -8.682 -11.402 0.000) 14.331 6.614 ( -8.682 11.402 0.000) 14.331 7.298 ( 0.838 -27.115 0.000) 27.128 7.298 ( 0.838 27.115 0.000) 27.128 7.327 ( -2.371 -19.252 0.000) 19.398 7.327 ( -2.371 19.252 0.000) 19.398 8.257 ( 3.901 -3.625 0.000) 5.325 8.257 ( 3.901 3.625 0.000) 5.325 8.448 ( -3.822 -0.936 0.000) 3.935 8.448 ( -3.822 0.936 0.000) 3.935 8.708 ( 10.891 -7.803 0.000) 13.398 8.708 ( 10.891 7.803 0.000) 13.398 9.325 ( -4.793 -5.146 0.000) 7.032 9.325 ( -4.793 5.146 0.000) 7.032 9.606 ( 2.175 -5.140 0.000) 5.581 9.606 ( 2.175 5.140 0.000) 5.581 9.803 ( -1.681 -15.405 0.000) 15.496 9.803 ( -1.681 15.405 0.000) 15.496 10.954 ( 5.144 -2.278 0.000) 5.625 10.954 ( 5.144 2.278 0.000) 5.625 11.124 ( -1.816 -1.721 0.000) 2.502 11.124 ( -1.816 1.721 0.000) 2.502 12.328 ( 13.750 -9.778 0.000) 16.872 12.328 ( 13.750 9.778 0.000) 16.872 13.350 ( -13.421 -7.329 0.000) 15.292 13.350 ( -13.421 7.329 0.000) 15.292 15.995 ( 4.224 -17.422 0.000) 17.926 15.995 ( 4.224 17.422 0.000) 17.926 16.136 ( -0.695 -8.237 0.000) 8.267 16.136 ( -0.695 8.237 0.000) 8.267 17.063 ( 2.685 -19.354 0.000) 19.539 17.063 ( 2.685 19.354 0.000) 19.539 17.388 ( -7.801 -13.284 0.000) 15.405 17.388 ( -7.801 13.284 0.000) 15.405 18.446 ( 4.102 -3.868 0.000) 5.638 18.446 ( 4.102 3.868 0.000) 5.638 18.649 ( -0.140 -0.334 0.000) 0.362 18.649 ( -0.140 0.334 0.000) 0.362 19.023 ( 0.090 -4.414 0.000) 4.414 19.023 ( 0.090 4.414 0.000) 4.414 19.081 ( -1.067 -8.063 0.000) 8.134 19.081 ( -1.067 8.063 0.000) 8.134 20.219 ( 4.865 -1.063 0.000) 4.980 20.219 ( 4.865 1.063 0.000) 4.980 20.564 ( -4.462 -1.620 0.000) 4.747 20.564 ( -4.462 1.620 0.000) 4.747 27.658 ( 0.952 -3.345 0.000) 3.478 27.658 ( 0.952 3.345 0.000) 3.478 27.722 ( -0.941 -2.231 0.000) 2.422 27.722 ( -0.941 2.231 0.000) 2.422 36.392 ( 7.852 -3.236 0.000) 8.493 36.392 ( 7.852 3.236 0.000) 8.493 36.583 ( 3.202 -1.768 0.000) 3.657 36.583 ( 3.202 1.768 0.000) 3.657 37.751 ( -3.363 -10.358 0.000) 10.890 37.751 ( -3.363 10.358 0.000) 10.890 38.274 ( -17.900 -13.253 0.000) 22.273 38.274 ( -17.900 13.253 0.000) 22.273 ======================= Grid point 34 (20/80) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 3.018 -4.389 0.000) 5.327 1.741 ( 3.018 4.389 0.000) 5.327 1.766 ( -0.467 -2.105 0.000) 2.157 1.766 ( -0.467 2.105 0.000) 2.157 1.907 ( 7.914 -2.120 0.000) 8.193 1.907 ( 7.914 2.120 0.000) 8.193 2.106 ( -10.293 -3.627 0.000) 10.913 2.106 ( -10.293 3.627 0.000) 10.913 2.733 ( 2.448 -10.077 0.000) 10.370 2.733 ( 2.448 10.077 0.000) 10.370 2.766 ( -0.780 -8.075 0.000) 8.112 2.766 ( -0.780 8.075 0.000) 8.112 3.693 ( 1.391 -5.670 0.000) 5.838 3.693 ( 1.391 5.670 0.000) 5.838 3.714 ( -0.530 -4.361 0.000) 4.393 3.714 ( -0.530 4.361 0.000) 4.393 4.781 ( 4.500 -9.631 0.000) 10.630 4.781 ( 4.500 9.631 0.000) 10.630 4.883 ( -5.037 -12.412 0.000) 13.395 4.883 ( -5.037 12.412 0.000) 13.395 5.904 ( 4.848 -15.781 0.000) 16.509 5.904 ( 4.848 15.782 0.000) 16.509 5.993 ( -3.532 -10.947 0.000) 11.503 5.993 ( -3.532 10.947 0.000) 11.503 6.354 ( 3.003 -6.702 0.000) 7.344 6.354 ( 3.003 6.702 0.000) 7.344 6.448 ( -6.541 -8.945 0.000) 11.082 6.448 ( -6.541 8.945 0.000) 11.082 7.314 ( 0.461 -26.269 0.000) 26.273 7.314 ( 0.461 26.269 0.000) 26.273 7.314 ( 0.230 -23.407 0.000) 23.408 7.314 ( 0.230 23.407 0.000) 23.408 8.310 ( 2.254 -0.561 0.000) 2.323 8.310 ( 2.254 0.561 0.000) 2.323 8.369 ( -3.555 -1.507 0.000) 3.861 8.369 ( -3.555 1.507 0.000) 3.861 8.957 ( 12.206 -7.710 0.000) 14.438 8.957 ( 12.206 7.710 0.000) 14.438 9.181 ( -9.164 -7.691 0.000) 11.964 9.181 ( -9.164 7.691 0.000) 11.964 9.665 ( 3.477 -8.658 0.000) 9.330 9.665 ( 3.477 8.658 0.000) 9.330 9.743 ( -3.806 -12.698 0.000) 13.256 9.743 ( -3.806 12.698 0.000) 13.256 11.049 ( 3.698 -1.668 0.000) 4.057 11.049 ( 3.698 1.668 0.000) 4.057 11.099 ( -1.308 -1.788 0.000) 2.215 11.099 ( -1.308 1.788 0.000) 2.215 12.653 ( 17.524 -10.507 0.000) 20.433 12.653 ( 17.524 10.507 0.000) 20.433 13.023 ( -17.727 -9.794 0.000) 20.253 13.023 ( -17.727 9.794 0.000) 20.253 16.074 ( 3.119 -14.596 0.000) 14.926 16.074 ( 3.119 14.596 0.000) 14.926 16.118 ( -1.311 -11.310 0.000) 11.386 16.118 ( -1.311 11.310 0.000) 11.386 17.132 ( 4.175 -17.562 0.000) 18.051 17.132 ( 4.175 17.562 0.000) 18.051 17.240 ( -6.328 -15.176 0.000) 16.442 17.240 ( -6.328 15.176 0.000) 16.442 18.536 ( 4.421 -2.506 0.000) 5.082 18.536 ( 4.421 2.506 0.000) 5.082 18.615 ( -3.011 -1.230 0.000) 3.252 18.615 ( -3.011 1.230 0.000) 3.252 19.034 ( 0.905 -5.930 0.000) 5.998 19.034 ( 0.905 5.930 0.000) 5.998 19.057 ( -1.251 -7.237 0.000) 7.345 19.057 ( -1.251 7.237 0.000) 7.345 20.333 ( 6.014 -1.519 0.000) 6.203 20.333 ( 6.014 1.519 0.000) 6.203 20.457 ( -5.806 -1.666 0.000) 6.041 20.457 ( -5.806 1.666 0.000) 6.041 27.679 ( 1.087 -2.998 0.000) 3.188 27.679 ( 1.087 2.998 0.000) 3.188 27.701 ( -1.062 -2.569 0.000) 2.780 27.701 ( -1.062 2.569 0.000) 2.780 36.546 ( 6.296 -2.435 0.000) 6.751 36.546 ( 6.296 2.435 0.000) 6.751 36.619 ( -0.502 -1.319 0.000) 1.411 36.619 ( -0.502 1.319 0.000) 1.411 37.742 ( 3.807 -9.015 0.000) 9.786 37.742 ( 3.807 9.015 0.000) 9.786 37.931 ( -14.069 -8.959 0.000) 16.679 37.931 ( -14.069 8.959 0.000) 16.679 ======================= Grid point 63 (21/80) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 0.000 25.833) 25.833 0.554 ( 0.000 0.000 26.440) 26.440 0.845 ( 0.000 0.000 38.468) 38.468 1.580 ( 0.000 0.000 -0.272) 0.272 1.611 ( 0.000 0.000 2.244) 2.244 1.925 ( 0.000 0.000 -5.399) 5.399 2.011 ( 0.000 0.000 -2.443) 2.443 2.153 ( 0.000 0.000 7.251) 7.251 2.260 ( 0.000 0.000 -1.223) 1.223 2.503 ( 0.000 0.000 1.487) 1.487 2.777 ( 0.000 0.000 -2.168) 2.168 2.843 ( 0.000 0.000 -1.879) 1.879 2.990 ( 0.000 0.000 5.830) 5.830 3.101 ( 0.000 0.000 2.782) 2.782 3.333 ( 0.000 0.000 -1.500) 1.500 3.943 ( 0.000 0.000 -0.400) 0.400 3.999 ( 0.000 0.000 -6.616) 6.616 4.032 ( 0.000 0.000 -2.400) 2.400 4.799 ( 0.000 0.000 2.273) 2.273 4.968 ( 0.000 0.000 9.428) 9.428 5.008 ( 0.000 0.000 1.991) 1.991 5.495 ( 0.000 0.000 -8.108) 8.108 5.678 ( 0.000 0.000 -4.256) 4.256 5.717 ( 0.000 0.000 -16.728) 16.728 5.722 ( 0.000 0.000 1.589) 1.589 6.068 ( 0.000 0.000 8.539) 8.539 6.636 ( 0.000 0.000 -5.493) 5.493 6.814 ( 0.000 0.000 -13.682) 13.682 7.075 ( 0.000 0.000 13.730) 13.730 7.855 ( 0.000 0.000 3.842) 3.842 8.156 ( 0.000 0.000 3.009) 3.009 8.265 ( 0.000 0.000 2.591) 2.591 8.314 ( 0.000 0.000 5.314) 5.314 8.588 ( 0.000 0.000 -11.957) 11.957 8.695 ( 0.000 0.000 3.472) 3.472 8.763 ( 0.000 0.000 -0.052) 0.052 8.919 ( 0.000 0.000 -0.865) 0.865 8.976 ( 0.000 0.000 -1.527) 1.527 9.037 ( 0.000 0.000 -4.805) 4.805 9.278 ( 0.000 0.000 -2.767) 2.767 9.695 ( 0.000 0.000 8.386) 8.386 9.795 ( 0.000 0.000 1.507) 1.507 10.077 ( 0.000 0.000 2.637) 2.637 10.281 ( 0.000 0.000 15.953) 15.953 10.470 ( 0.000 0.000 -3.415) 3.415 10.992 ( 0.000 0.000 0.802) 0.802 11.004 ( 0.000 0.000 0.140) 0.140 11.462 ( 0.000 0.000 2.698) 2.698 12.013 ( 0.000 0.000 -13.173) 13.173 12.442 ( 0.000 0.000 -18.171) 18.171 13.542 ( 0.000 0.000 14.383) 14.383 14.220 ( 0.000 0.000 -2.794) 2.794 15.002 ( 0.000 0.000 5.546) 5.546 15.080 ( 0.000 0.000 6.929) 6.929 15.855 ( 0.000 0.000 -6.304) 6.304 16.335 ( 0.000 0.000 -21.551) 21.551 17.056 ( 0.000 0.000 11.538) 11.538 17.387 ( 0.000 0.000 -0.560) 0.560 17.444 ( 0.000 0.000 0.339) 0.339 17.461 ( 0.000 0.000 0.375) 0.375 18.270 ( 0.000 0.000 1.532) 1.532 18.493 ( 0.000 0.000 2.444) 2.444 18.568 ( 0.000 0.000 -2.718) 2.718 18.646 ( 0.000 0.000 0.778) 0.778 18.713 ( 0.000 0.000 -0.092) 0.092 18.733 ( 0.000 0.000 -1.192) 1.192 19.305 ( 0.000 0.000 2.860) 2.860 19.539 ( 0.000 0.000 -0.867) 0.867 20.125 ( 0.000 0.000 0.212) 0.212 20.145 ( 0.000 0.000 -0.099) 0.099 20.831 ( 0.000 0.000 0.018) 0.018 20.839 ( 0.000 0.000 -0.088) 0.088 27.490 ( 0.000 0.000 2.111) 2.111 27.662 ( 0.000 0.000 2.220) 2.220 27.811 ( 0.000 0.000 -2.709) 2.709 27.847 ( 0.000 0.000 -0.647) 0.647 36.271 ( 0.000 0.000 6.629) 6.629 36.356 ( 0.000 0.000 1.254) 1.254 36.489 ( 0.000 0.000 1.320) 1.320 36.561 ( 0.000 0.000 -1.952) 1.952 36.645 ( 0.000 0.000 -0.920) 0.920 37.088 ( 0.000 0.000 -5.814) 5.814 38.565 ( 0.000 0.000 -0.202) 0.202 38.566 ( 0.000 0.000 -0.236) 0.236 ======================= Grid point 64 (22/80) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.142 ( -12.002 0.000 25.189) 27.902 0.733 ( 14.561 0.000 17.907) 23.080 1.239 ( 19.877 0.000 30.065) 36.042 1.590 ( 6.963 0.000 -5.036) 8.594 1.605 ( -0.690 0.000 2.001) 2.116 1.923 ( -0.140 0.000 -4.853) 4.855 2.005 ( -0.539 0.000 -2.122) 2.189 2.202 ( 4.623 0.000 6.587) 8.047 2.243 ( -6.598 0.000 -4.889) 8.212 2.461 ( -3.692 0.000 2.679) 4.562 2.713 ( -5.971 0.000 -1.999) 6.296 2.832 ( -1.174 0.000 -1.922) 2.252 3.113 ( 2.140 0.000 2.596) 3.364 3.356 ( 4.290 0.000 -3.441) 5.500 3.400 ( 17.860 0.000 -10.651) 20.795 3.938 ( -0.409 0.000 -0.307) 0.512 4.015 ( 1.325 0.000 -6.616) 6.747 4.017 ( -1.382 0.000 -1.816) 2.282 4.840 ( 3.746 0.000 2.512) 4.511 4.975 ( 2.030 0.000 10.808) 10.997 5.026 ( 1.811 0.000 1.838) 2.580 5.460 ( -2.865 0.000 -7.177) 7.728 5.687 ( -0.240 0.000 -2.468) 2.479 5.700 ( -1.669 0.000 1.488) 2.236 5.748 ( 0.876 0.000 -13.900) 13.927 6.098 ( 2.940 0.000 5.954) 6.641 6.599 ( -3.247 0.000 -4.822) 5.813 6.703 ( -10.723 0.000 -16.315) 19.523 7.139 ( 5.214 0.000 11.723) 12.831 7.670 ( -4.545 0.000 14.806) 15.487 8.145 ( -2.480 0.000 4.412) 5.061 8.273 ( 0.932 0.000 1.848) 2.070 8.374 ( 5.285 0.000 4.627) 7.024 8.649 ( 4.784 0.000 -10.389) 11.438 8.723 ( -3.670 0.000 0.190) 3.675 8.888 ( -0.433 0.000 -4.981) 5.000 8.904 ( -1.431 0.000 -0.778) 1.629 8.916 ( 0.336 0.000 -5.272) 5.282 9.056 ( -0.003 0.000 -5.228) 5.228 9.221 ( -4.655 0.000 -3.159) 5.625 9.646 ( 1.111 0.000 11.700) 11.752 10.119 ( 3.995 0.000 2.745) 4.847 10.145 ( 17.537 0.000 -17.781) 24.974 10.345 ( 5.551 0.000 11.748) 12.993 10.502 ( 3.032 0.000 -3.256) 4.449 10.938 ( -4.394 0.000 1.379) 4.605 10.998 ( -1.413 0.000 0.108) 1.417 11.502 ( -12.722 0.000 2.734) 13.012 11.627 ( -2.112 0.000 -6.281) 6.626 12.721 ( 8.243 0.000 -25.649) 26.941 13.610 ( 4.689 0.000 9.913) 10.966 14.054 ( -11.277 0.000 5.563) 12.575 15.065 ( 6.081 0.000 4.548) 7.594 15.109 ( 4.816 0.000 4.398) 6.522 15.835 ( -1.931 0.000 -5.875) 6.184 16.279 ( -5.666 0.000 -19.798) 20.593 16.975 ( -12.336 0.000 22.645) 25.787 17.022 ( -2.453 0.000 10.530) 10.812 17.347 ( -3.773 0.000 -0.565) 3.815 17.695 ( -1.234 0.000 -6.719) 6.832 18.284 ( 3.697 0.000 1.378) 3.946 18.553 ( 5.557 0.000 2.424) 6.063 18.568 ( -0.468 0.000 -3.899) 3.927 18.699 ( 1.044 0.000 1.091) 1.510 18.737 ( 2.215 0.000 -0.932) 2.403 18.795 ( 5.651 0.000 -1.345) 5.809 19.276 ( -2.786 0.000 2.918) 4.035 19.511 ( -2.706 0.000 -0.871) 2.843 20.147 ( 2.185 0.000 0.343) 2.211 20.313 ( 9.317 0.000 -8.904) 12.887 20.765 ( -5.216 0.000 2.938) 5.987 20.814 ( -1.677 0.000 -0.096) 1.679 27.505 ( 1.014 0.000 2.268) 2.484 27.652 ( -0.983 0.000 1.919) 2.156 27.818 ( 0.624 0.000 -2.173) 2.261 27.846 ( 0.024 0.000 -0.603) 0.604 36.328 ( 5.369 0.000 6.697) 8.583 36.361 ( 0.490 0.000 1.275) 1.366 36.480 ( -0.831 0.000 1.318) 1.559 36.566 ( 0.527 0.000 -1.887) 1.959 36.643 ( -0.263 0.000 -0.996) 1.031 37.132 ( 1.210 0.000 -4.617) 4.773 38.259 ( -15.604 0.000 11.070) 19.132 38.514 ( -4.818 0.000 -0.843) 4.891 ======================= Grid point 65 (23/80) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 28.186 0.000 -22.651) 36.159 1.052 ( 14.973 0.000 8.805) 17.370 1.541 ( 10.830 0.000 19.171) 22.019 1.574 ( -2.597 0.000 1.521) 3.010 1.812 ( 9.689 0.000 -6.564) 11.703 1.924 ( 0.400 0.000 -3.615) 3.637 1.989 ( -1.016 0.000 -1.502) 1.813 2.035 ( -10.601 0.000 -4.142) 11.382 2.335 ( 8.057 0.000 4.872) 9.416 2.359 ( -6.005 0.000 4.049) 7.243 2.558 ( -8.460 0.000 -1.590) 8.608 2.787 ( -3.457 0.000 -1.672) 3.841 3.180 ( 4.349 0.000 2.931) 5.244 3.395 ( 0.589 0.000 -0.567) 0.817 3.687 ( 10.523 0.000 -9.174) 13.961 3.928 ( -0.457 0.000 0.018) 0.457 3.980 ( -2.042 0.000 -0.515) 2.106 4.033 ( -0.142 0.000 -7.254) 7.255 4.940 ( 5.595 0.000 2.433) 6.101 5.050 ( 4.290 0.000 8.270) 9.317 5.083 ( 3.742 0.000 1.304) 3.963 5.391 ( -3.944 0.000 -5.281) 6.591 5.645 ( -2.424 0.000 3.127) 3.957 5.669 ( -2.118 0.000 -0.755) 2.249 5.757 ( 1.266 0.000 -6.980) 7.093 6.187 ( 5.547 0.000 1.003) 5.637 6.415 ( -15.930 0.000 -13.346) 20.782 6.520 ( -4.240 0.000 -3.831) 5.715 7.277 ( 8.474 0.000 12.733) 15.295 7.710 ( 5.740 0.000 10.344) 11.830 8.056 ( -5.440 0.000 8.415) 10.020 8.307 ( 2.479 0.000 1.261) 2.781 8.502 ( 6.012 0.000 1.286) 6.148 8.612 ( -10.249 0.000 -1.570) 10.369 8.628 ( -4.742 0.000 1.854) 5.092 8.823 ( -0.046 0.000 -10.728) 10.728 8.859 ( -3.037 0.000 -0.452) 3.071 8.971 ( 2.262 0.000 -1.571) 2.754 9.005 ( -4.651 0.000 -5.071) 6.881 9.133 ( -3.212 0.000 -2.178) 3.881 9.747 ( 8.783 0.000 5.560) 10.395 10.238 ( 7.439 0.000 2.834) 7.961 10.322 ( 0.614 0.000 -9.032) 9.053 10.496 ( 8.464 0.000 0.916) 8.513 10.583 ( 4.293 0.000 -3.201) 5.355 10.821 ( -6.511 0.000 2.996) 7.167 10.945 ( -3.638 0.000 0.084) 3.639 11.111 ( -16.716 0.000 -9.558) 19.255 11.847 ( 14.105 0.000 0.717) 14.123 12.712 ( -7.428 0.000 -13.022) 14.992 13.672 ( 1.709 0.000 4.398) 4.718 13.891 ( -4.561 0.000 4.295) 6.264 15.245 ( 11.149 0.000 1.782) 11.290 15.272 ( 9.923 0.000 0.820) 9.957 15.773 ( -4.251 0.000 -3.961) 5.811 16.097 ( -11.778 0.000 -14.225) 18.468 16.899 ( 2.891 0.000 14.674) 14.956 16.992 ( 0.123 0.000 6.880) 6.881 17.245 ( -5.759 0.000 -0.279) 5.766 17.552 ( -10.776 0.000 -3.519) 11.336 18.402 ( 6.778 0.000 0.904) 6.838 18.569 ( 0.730 0.000 -2.588) 2.689 18.697 ( -0.754 0.000 2.523) 2.634 18.701 ( 8.323 0.000 2.297) 8.634 18.753 ( -0.945 0.000 -0.135) 0.954 18.941 ( 7.931 0.000 -1.809) 8.135 19.195 ( -4.927 0.000 3.220) 5.886 19.429 ( -5.187 0.000 -0.850) 5.256 20.214 ( 4.273 0.000 0.636) 4.320 20.437 ( 2.839 0.000 -6.174) 6.795 20.668 ( -3.568 0.000 2.418) 4.310 20.767 ( -2.825 0.000 -0.603) 2.889 27.527 ( 1.244 0.000 2.455) 2.752 27.625 ( -1.562 0.000 1.710) 2.316 27.832 ( 0.639 0.000 -1.331) 1.477 27.848 ( 0.127 0.000 -0.555) 0.570 36.376 ( 0.941 0.000 1.326) 1.626 36.457 ( -1.336 0.000 1.348) 1.898 36.481 ( 9.223 0.000 6.790) 11.452 36.581 ( 0.869 0.000 -1.761) 1.963 36.634 ( -0.571 0.000 -1.184) 1.314 37.080 ( -6.011 0.000 2.461) 6.495 38.088 ( -2.310 0.000 1.294) 2.648 38.384 ( -7.374 0.000 -2.392) 7.752 ======================= Grid point 66 (24/80) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 23.887 0.000 -17.708) 29.735 1.318 ( 10.624 0.000 3.841) 11.297 1.488 ( -6.048 0.000 1.739) 6.293 1.542 ( -15.419 0.000 -5.925) 16.518 1.875 ( 7.794 0.000 1.024) 7.861 1.940 ( 1.068 0.000 -2.197) 2.443 1.965 ( -1.264 0.000 -1.381) 1.872 2.016 ( -1.055 0.000 5.986) 6.078 2.267 ( 0.433 0.000 1.203) 1.278 2.384 ( -8.160 0.000 -0.739) 8.194 2.516 ( 9.000 0.000 2.268) 9.282 2.683 ( -6.793 0.000 -0.307) 6.800 3.282 ( 5.171 0.000 2.325) 5.669 3.371 ( -2.979 0.000 0.858) 3.100 3.871 ( 7.561 0.000 -7.692) 10.786 3.925 ( 0.242 0.000 0.464) 0.523 3.942 ( -1.456 0.000 0.443) 1.522 3.992 ( -4.017 0.000 -7.645) 8.636 5.050 ( 4.565 0.000 2.176) 5.057 5.103 ( 0.004 0.000 3.904) 3.904 5.178 ( 5.373 0.000 0.097) 5.374 5.293 ( -5.464 0.000 -2.316) 5.935 5.612 ( -0.536 0.000 2.504) 2.561 5.625 ( -1.685 0.000 0.831) 1.879 5.849 ( 8.385 0.000 -3.491) 9.082 6.093 ( -14.576 0.000 -6.976) 16.160 6.310 ( 6.028 0.000 -2.080) 6.377 6.425 ( -5.065 0.000 -3.228) 6.006 7.488 ( 11.708 0.000 13.905) 18.177 7.716 ( -8.308 0.000 12.733) 15.204 8.070 ( 9.713 0.000 4.365) 10.649 8.340 ( -14.503 0.000 0.008) 14.503 8.378 ( 4.360 0.000 0.682) 4.413 8.482 ( -5.468 0.000 -0.500) 5.491 8.665 ( 6.007 0.000 2.253) 6.416 8.779 ( -4.772 0.000 0.363) 4.786 8.837 ( 1.416 0.000 -7.314) 7.450 8.896 ( -4.464 0.000 -4.614) 6.420 9.023 ( 2.473 0.000 -0.935) 2.644 9.076 ( -2.641 0.000 -1.446) 3.011 9.983 ( 12.929 0.000 0.096) 12.930 10.225 ( -9.303 0.000 -2.163) 9.551 10.413 ( 9.217 0.000 2.310) 9.502 10.590 ( -6.436 0.000 -0.544) 6.459 10.663 ( 7.852 0.000 -7.217) 10.665 10.756 ( 3.008 0.000 2.009) 3.617 10.839 ( -10.121 0.000 -12.365) 15.980 10.853 ( -5.064 0.000 0.246) 5.070 12.157 ( 15.698 0.000 1.333) 15.755 12.474 ( -14.491 0.000 -2.586) 14.720 13.725 ( 3.793 0.000 1.099) 3.949 13.811 ( -4.059 0.000 1.605) 4.365 15.480 ( 9.707 0.000 -0.406) 9.716 15.511 ( 14.356 0.000 -2.343) 14.546 15.656 ( -7.191 0.000 -1.660) 7.380 15.816 ( -14.885 0.000 -7.696) 16.757 17.031 ( 3.490 0.000 3.010) 4.609 17.045 ( 10.514 0.000 5.383) 11.812 17.126 ( -5.484 0.000 0.741) 5.534 17.298 ( -13.178 0.000 -0.515) 13.188 18.535 ( 5.433 0.000 0.147) 5.435 18.587 ( 0.295 0.000 -0.873) 0.922 18.679 ( -0.525 0.000 2.204) 2.265 18.707 ( -2.913 0.000 1.375) 3.221 18.877 ( 8.454 0.000 1.990) 8.686 19.027 ( -4.533 0.000 0.115) 4.534 19.153 ( 5.661 0.000 1.204) 5.787 19.301 ( -7.116 0.000 -0.651) 7.146 20.317 ( 5.448 0.000 0.690) 5.491 20.421 ( -3.980 0.000 -0.732) 4.046 20.649 ( 1.650 0.000 -0.989) 1.923 20.704 ( -3.129 0.000 -1.246) 3.367 27.556 ( 1.575 0.000 2.165) 2.677 27.591 ( -1.719 0.000 1.825) 2.507 27.843 ( 0.420 0.000 -0.761) 0.870 27.849 ( -0.109 0.000 -0.519) 0.530 36.399 ( 1.296 0.000 1.372) 1.887 36.428 ( -1.464 0.000 1.380) 2.012 36.600 ( 0.972 0.000 -1.602) 1.874 36.619 ( -0.847 0.000 -1.404) 1.640 36.691 ( 10.816 0.000 6.690) 12.718 36.909 ( -9.979 0.000 5.880) 11.583 38.114 ( 4.034 0.000 -3.597) 5.405 38.231 ( -6.981 0.000 -3.792) 7.944 ======================= Grid point 70 (25/80) ======================= q-point: ( 0.00 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 17.280 13.396) 21.864 0.729 ( 0.000 14.035 16.565) 21.712 1.314 ( 0.000 24.130 18.008) 30.108 1.549 ( 0.000 -0.600 1.037) 1.198 1.653 ( 0.000 3.547 2.309) 4.232 1.874 ( 0.000 -3.546 -5.978) 6.951 2.056 ( 0.000 3.433 -0.607) 3.487 2.345 ( 0.000 6.666 -0.628) 6.695 2.418 ( 0.000 25.006 6.601) 25.862 2.514 ( 0.000 3.156 2.754) 4.189 2.759 ( 0.000 -1.589 -1.921) 2.493 2.973 ( 0.000 10.546 -0.974) 10.591 3.030 ( 0.000 3.891 4.342) 5.830 3.082 ( 0.000 -1.700 2.573) 3.084 3.237 ( 0.000 -6.750 0.845) 6.803 3.921 ( 0.000 -5.587 -5.614) 7.920 4.112 ( 0.000 6.243 -6.082) 8.716 4.226 ( 0.000 15.187 -3.770) 15.648 4.720 ( 0.000 -2.468 3.148) 4.000 4.902 ( 0.000 -2.537 10.015) 10.332 5.268 ( 0.000 14.819 -3.921) 15.329 5.497 ( 0.000 0.537 -8.174) 8.191 5.715 ( 0.000 -0.327 1.002) 1.054 5.783 ( 0.000 8.192 -3.610) 8.952 5.791 ( 0.000 6.354 -15.936) 17.156 6.143 ( 0.000 6.828 5.294) 8.640 6.656 ( 0.000 0.776 -5.946) 5.996 6.787 ( 0.000 -1.855 -9.580) 9.758 7.021 ( 0.000 -4.287 10.986) 11.793 7.552 ( 0.000 -13.830 14.175) 19.804 8.119 ( 0.000 -1.836 -0.451) 1.891 8.190 ( 0.000 -7.173 0.836) 7.222 8.408 ( 0.000 4.398 8.726) 9.771 8.505 ( 0.000 -2.759 -9.208) 9.613 8.572 ( 0.000 -11.526 -1.472) 11.619 8.747 ( 0.000 0.126 5.491) 5.492 8.974 ( 0.000 -4.215 -0.308) 4.226 8.998 ( 0.000 2.580 -2.320) 3.470 9.110 ( 0.000 -1.150 -11.596) 11.653 9.375 ( 0.000 3.094 6.984) 7.639 9.683 ( 0.000 -9.757 2.409) 10.050 9.765 ( 0.000 0.472 -12.832) 12.841 10.175 ( 0.000 10.029 -3.718) 10.696 10.188 ( 0.000 -8.068 12.891) 15.208 10.503 ( 0.000 3.130 -3.058) 4.376 11.019 ( 0.000 3.222 -0.117) 3.224 11.043 ( 0.000 3.310 1.770) 3.753 11.464 ( 0.000 -9.877 7.411) 12.348 11.694 ( 0.000 -10.747 2.628) 11.064 12.401 ( 0.000 -3.826 -16.699) 17.132 13.549 ( 0.000 0.858 12.930) 12.958 13.875 ( 0.000 -15.890 13.215) 20.667 15.036 ( 0.000 3.480 0.572) 3.527 15.236 ( 0.000 18.098 6.897) 19.367 15.846 ( 0.000 -0.183 -7.818) 7.820 16.468 ( 0.000 11.116 -19.187) 22.175 16.753 ( 0.000 -14.019 17.517) 22.436 17.146 ( 0.000 7.109 8.751) 11.274 17.290 ( 0.000 -13.651 2.134) 13.817 17.931 ( 0.000 5.603 -13.466) 14.585 18.271 ( 0.000 -0.202 2.436) 2.445 18.543 ( 0.000 -0.748 -2.503) 2.613 18.609 ( 0.000 7.338 0.961) 7.400 18.638 ( 0.000 -0.154 2.123) 2.129 18.669 ( 0.000 -1.414 -0.277) 1.441 18.839 ( 0.000 5.593 -1.871) 5.897 19.256 ( 0.000 -4.479 3.445) 5.651 19.534 ( 0.000 -1.393 -0.010) 1.393 20.123 ( 0.000 -0.108 0.094) 0.143 20.139 ( 0.000 -0.495 -0.082) 0.502 20.715 ( 0.000 -5.024 4.697) 6.878 20.808 ( 0.000 -1.997 -0.113) 2.000 27.498 ( 0.000 0.789 1.941) 2.095 27.667 ( 0.000 0.487 2.021) 2.079 27.797 ( 0.000 -1.327 -2.532) 2.859 27.839 ( 0.000 -0.745 -0.660) 0.995 36.238 ( 0.000 -1.548 4.805) 5.048 36.372 ( 0.000 1.165 1.134) 1.626 36.459 ( 0.000 -2.275 2.221) 3.179 36.576 ( 0.000 0.189 0.389) 0.432 37.050 ( 0.000 15.944 -15.552) 22.273 37.238 ( 0.000 13.165 -7.454) 15.129 38.517 ( 0.000 -4.173 1.520) 4.441 39.073 ( 0.000 22.519 -26.918) 35.095 ======================= Grid point 71 (26/80) ======================= q-point: ( 0.14 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -0.284 24.327 3.075) 24.522 0.972 ( 12.017 13.823 12.053) 21.926 1.450 ( 9.624 15.046 18.432) 25.666 1.565 ( 4.457 -1.116 -4.178) 6.210 1.657 ( 0.694 3.792 2.608) 4.654 1.873 ( -0.670 -3.784 -5.885) 7.029 2.058 ( 0.392 4.583 0.211) 4.604 2.301 ( -5.960 5.797 -2.901) 8.806 2.455 ( -1.449 4.584 2.645) 5.488 2.485 ( 2.896 21.791 6.471) 22.916 2.696 ( -5.922 -1.523 -1.570) 6.313 2.967 ( -0.596 11.513 -1.402) 11.614 3.100 ( 1.983 -1.177 2.841) 3.659 3.240 ( 7.274 -7.369 -1.754) 10.502 3.304 ( 12.239 -3.799 0.681) 12.833 3.931 ( 0.690 -5.611 -5.217) 7.692 4.084 ( -2.039 6.946 -4.145) 8.342 4.219 ( -0.711 14.776 -3.973) 15.318 4.754 ( 3.102 -2.384 3.050) 4.961 4.922 ( 2.103 -2.561 10.231) 10.754 5.262 ( 0.641 14.536 -1.340) 14.612 5.473 ( -1.960 1.450 -7.202) 7.603 5.689 ( -2.333 -0.357 1.538) 2.817 5.777 ( 0.400 6.503 -3.419) 7.358 5.821 ( 0.400 7.100 -12.584) 14.455 6.163 ( 2.145 6.076 4.540) 7.882 6.619 ( -3.637 1.123 -6.144) 7.227 6.696 ( -8.962 -0.353 -13.460) 16.175 7.047 ( 2.866 -7.494 12.653) 14.982 7.550 ( 1.456 -8.575 12.954) 15.603 8.088 ( -2.930 -4.010 2.615) 5.613 8.240 ( 4.929 -4.260 -1.205) 6.626 8.465 ( 0.572 4.090 2.957) 5.079 8.527 ( 0.308 -7.029 -4.116) 8.152 8.562 ( 2.612 -10.322 4.326) 11.493 8.793 ( 0.950 -1.781 0.155) 2.024 8.882 ( -2.840 -1.390 -5.111) 6.010 9.033 ( -2.320 -1.253 -3.576) 4.443 9.082 ( 0.070 1.398 -5.279) 5.461 9.309 ( -6.106 4.990 -1.220) 7.980 9.571 ( -0.950 -6.591 8.906) 11.121 9.940 ( 6.576 -10.403 -5.548) 13.500 10.231 ( 4.647 -6.840 4.957) 9.641 10.325 ( 10.716 6.305 -6.509) 14.034 10.524 ( 2.069 2.328 -3.110) 4.401 10.966 ( -4.660 2.670 1.101) 5.483 11.034 ( -1.409 3.173 1.133) 3.652 11.333 ( -13.615 -14.280 5.706) 20.539 11.686 ( 6.306 5.510 -2.413) 8.715 12.632 ( 13.036 -7.615 -19.869) 24.954 13.518 ( -2.944 -6.404 15.447) 16.979 13.842 ( -2.136 -10.206 8.861) 13.683 15.112 ( 7.045 3.661 -0.018) 7.939 15.278 ( 4.280 17.371 5.285) 18.654 15.828 ( -1.735 0.099 -7.079) 7.289 16.399 ( -6.207 9.691 -16.852) 20.407 16.767 ( 1.267 -8.135 14.754) 16.895 17.123 ( -1.591 7.972 7.770) 11.245 17.337 ( 2.727 -13.621 0.980) 13.925 17.746 ( -14.505 7.611 -6.048) 17.461 18.277 ( 2.912 -0.448 1.693) 3.398 18.552 ( 0.097 -1.453 -3.568) 3.854 18.603 ( 0.204 2.769 1.772) 3.293 18.674 ( 2.030 -1.045 0.631) 2.369 18.720 ( 3.881 1.050 1.381) 4.251 18.888 ( 4.016 5.152 -2.076) 6.854 19.231 ( -2.381 -4.100 3.551) 5.924 19.500 ( -2.958 -1.360 -0.130) 3.258 20.145 ( 2.208 -0.197 0.305) 2.238 20.256 ( 8.301 -3.845 -4.022) 9.994 20.681 ( -3.027 -4.127 4.351) 6.718 20.789 ( -1.801 -2.137 -0.243) 2.805 27.508 ( 0.873 0.546 2.029) 2.275 27.656 ( -1.015 0.448 1.707) 2.035 27.804 ( 0.641 -1.310 -2.000) 2.475 27.836 ( -0.167 -0.861 -0.460) 0.990 36.285 ( 4.413 -2.070 4.911) 6.920 36.380 ( 0.804 1.544 1.182) 2.105 36.478 ( 1.430 -0.444 1.836) 2.370 36.587 ( 1.087 0.680 0.562) 1.400 37.000 ( -4.047 17.741 -12.775) 22.234 37.241 ( -0.482 10.799 -5.257) 12.020 38.462 ( -5.229 -4.168 0.601) 6.714 38.653 ( -28.296 24.569 -6.054) 37.960 ======================= Grid point 72 (27/80) ======================= q-point: ( 0.29 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 17.266 15.779 -11.403) 26.021 1.217 ( 11.398 10.428 5.390) 16.362 1.583 ( 1.150 2.557 2.990) 4.099 1.624 ( 2.368 5.395 9.671) 11.325 1.792 ( 10.389 -0.594 -4.394) 11.296 1.848 ( -1.529 -4.617 -3.765) 6.150 2.075 ( -0.521 6.909 0.782) 6.972 2.117 ( -8.032 5.206 -2.728) 9.953 2.380 ( -5.075 2.589 2.620) 6.271 2.539 ( -8.493 -1.177 -0.528) 8.591 2.607 ( 7.038 23.253 4.231) 24.660 2.945 ( -1.886 13.246 -1.468) 13.459 3.159 ( 3.698 -1.700 2.866) 4.978 3.299 ( 1.275 -7.153 0.294) 7.272 3.590 ( 11.776 -5.069 -3.695) 13.342 3.931 ( -1.068 -5.283 -4.134) 6.792 4.056 ( -0.206 8.316 -2.232) 8.613 4.195 ( -1.769 13.288 -4.329) 14.087 4.836 ( 4.622 -2.539 2.893) 6.015 4.983 ( 3.084 -3.088 7.968) 9.085 5.311 ( 3.668 13.062 0.209) 13.569 5.433 ( -1.725 2.873 -4.524) 5.630 5.636 ( -2.203 -0.331 1.697) 2.800 5.759 ( -2.989 8.793 -1.767) 9.453 5.822 ( 1.277 5.077 -6.848) 8.620 6.232 ( 4.090 4.246 1.024) 5.983 6.427 ( -14.046 1.057 -12.098) 18.568 6.547 ( -4.499 2.349 -4.251) 6.620 7.146 ( 6.945 -10.928 13.435) 18.659 7.627 ( 4.069 -7.872 9.677) 13.121 7.989 ( -5.171 -5.732 7.196) 10.554 8.343 ( 3.351 0.333 -2.473) 4.178 8.467 ( -1.465 -5.580 -3.340) 6.666 8.506 ( 2.600 -2.579 2.431) 4.396 8.627 ( -11.294 -1.993 1.341) 11.547 8.657 ( 3.272 -6.739 3.179) 8.137 8.928 ( -3.829 -1.788 -7.785) 8.858 8.981 ( 4.717 0.352 -2.209) 5.221 9.083 ( -2.821 6.416 -1.495) 7.166 9.180 ( -4.265 3.396 -3.442) 6.447 9.645 ( 7.400 -8.361 5.754) 12.561 10.033 ( 2.567 -13.181 -1.671) 13.533 10.330 ( 4.652 -6.967 1.648) 8.538 10.522 ( 7.663 5.233 -6.237) 11.180 10.585 ( 3.471 -0.855 -5.887) 6.888 10.841 ( -6.593 1.047 2.184) 7.024 10.982 ( -3.761 3.238 0.624) 5.002 11.050 ( -12.099 -3.669 -3.124) 13.023 11.902 ( 13.290 4.655 0.959) 14.114 12.735 ( -3.995 1.659 -12.959) 13.661 13.485 ( 1.574 -14.993 10.797) 18.543 13.800 ( -2.573 -6.317 3.660) 7.741 15.298 ( 10.135 3.128 -0.454) 10.617 15.416 ( 9.160 15.090 1.739) 17.738 15.772 ( -3.769 0.931 -4.999) 6.330 16.220 ( -11.163 10.181 -12.959) 19.905 16.818 ( 4.368 -5.026 10.915) 12.785 17.114 ( 1.128 9.691 4.499) 10.743 17.342 ( -2.885 -10.165 -0.661) 10.588 17.455 ( -12.788 6.599 -1.480) 14.466 18.379 ( 6.049 -1.725 0.745) 6.334 18.545 ( -0.149 -1.572 -3.013) 3.402 18.642 ( 2.323 -1.750 2.117) 3.597 18.680 ( -0.651 -1.245 2.427) 2.805 18.811 ( 4.273 2.026 0.915) 4.816 18.984 ( 5.011 2.885 -2.177) 6.178 19.165 ( -3.542 -2.531 3.999) 5.911 19.419 ( -4.890 -1.063 -0.397) 5.020 20.212 ( 4.301 -0.156 0.590) 4.344 20.400 ( 5.015 -3.459 -4.964) 7.859 20.606 ( -3.617 -3.727 3.515) 6.271 20.737 ( -3.197 -2.578 -0.618) 4.153 27.531 ( 1.300 0.450 2.027) 2.450 27.629 ( -1.542 0.451 1.411) 2.138 27.818 ( 0.648 -1.270 -1.159) 1.838 27.834 ( 0.025 -1.147 -0.320) 1.191 36.403 ( 4.719 -0.866 3.020) 5.669 36.404 ( 2.917 0.399 2.175) 3.661 36.503 ( 1.072 2.653 1.541) 3.250 36.618 ( 1.721 1.662 0.965) 2.579 36.916 ( -3.340 17.339 -7.575) 19.214 37.188 ( -5.138 10.695 1.088) 11.915 38.212 ( -12.278 10.028 -0.489) 15.861 38.335 ( -7.621 -3.947 -1.068) 8.649 ======================= Grid point 73 (28/80) ======================= q-point: ( 0.43 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 17.466 5.133 -9.207) 20.400 1.385 ( -0.238 2.463 -0.714) 2.576 1.525 ( -0.274 6.654 -1.181) 6.764 1.637 ( -5.185 4.727 -1.673) 7.212 1.839 ( 2.027 -2.666 1.403) 3.631 1.902 ( -3.429 1.350 -2.782) 4.618 2.019 ( 7.285 2.241 -1.458) 7.760 2.142 ( 0.116 8.004 4.615) 9.240 2.271 ( -2.249 1.695 0.252) 2.828 2.367 ( -7.797 0.422 1.798) 8.012 2.755 ( 6.949 19.467 1.318) 20.713 2.878 ( -4.733 16.000 -0.634) 16.698 3.240 ( 3.706 -3.410 2.091) 5.453 3.296 ( -1.573 -5.681 1.055) 5.988 3.779 ( 6.868 -4.886 -3.715) 9.211 3.883 ( -3.549 -4.829 -3.335) 6.858 4.082 ( 2.545 10.387 -2.549) 10.994 4.144 ( -3.054 11.735 -3.958) 12.756 4.934 ( 4.678 -3.009 2.984) 6.312 5.006 ( -1.508 -3.165 4.032) 5.342 5.383 ( 2.673 9.851 0.076) 10.208 5.411 ( -0.525 4.633 -1.324) 4.847 5.621 ( 1.065 2.438 0.237) 2.671 5.678 ( -4.045 7.363 -1.385) 8.515 5.902 ( 7.051 4.320 -3.164) 8.854 6.115 ( -12.963 2.065 -6.616) 14.700 6.352 ( 5.008 3.879 -1.510) 6.512 6.455 ( -4.709 2.671 -2.816) 6.102 7.333 ( 10.970 -12.973 13.420) 21.651 7.565 ( -10.014 -13.183 12.114) 20.514 8.037 ( 10.333 -2.900 3.799) 11.385 8.300 ( -12.660 -3.404 -0.675) 13.127 8.398 ( 1.230 1.157 -0.225) 1.704 8.449 ( -3.791 -1.995 0.208) 4.289 8.629 ( 6.116 -2.959 0.007) 6.794 8.695 ( -0.200 -4.432 1.343) 4.635 8.874 ( 0.062 -2.035 -3.293) 3.872 8.950 ( -6.417 3.725 -2.232) 7.748 9.080 ( 3.226 4.461 -2.321) 5.975 9.135 ( -2.014 5.781 -1.910) 6.413 9.841 ( 10.430 -11.401 1.032) 15.486 10.014 ( -5.080 -14.261 -0.381) 15.143 10.435 ( 5.926 -5.150 -0.814) 7.893 10.563 ( -5.302 -4.353 -4.604) 8.262 10.673 ( 6.459 2.350 -5.971) 9.105 10.796 ( 2.797 3.325 0.460) 4.369 10.831 ( -7.977 2.179 -5.233) 9.786 10.899 ( -5.145 3.749 -0.829) 6.420 12.204 ( 15.696 4.335 2.211) 16.433 12.523 ( -14.429 4.605 -1.493) 15.219 13.583 ( 6.693 -12.320 3.027) 14.343 13.716 ( -5.637 -8.164 1.884) 10.098 15.495 ( 8.690 2.239 -1.017) 9.031 15.618 ( 3.220 5.200 -1.727) 6.356 15.702 ( 3.710 9.244 -3.141) 10.444 15.955 ( -13.980 11.720 -7.060) 19.561 16.960 ( 9.203 -5.833 4.632) 11.839 17.158 ( -1.866 4.902 0.893) 5.321 17.192 ( -5.301 -3.732 0.594) 6.510 17.275 ( -5.641 9.398 0.009) 10.961 18.495 ( 4.539 -2.916 -0.057) 5.395 18.544 ( -0.479 -3.011 -1.484) 3.391 18.663 ( -0.389 -1.371 2.140) 2.571 18.665 ( -0.335 -1.925 2.562) 3.222 18.905 ( 5.163 0.903 1.521) 5.457 19.010 ( -4.017 -1.698 0.367) 4.376 19.170 ( 5.476 1.307 1.339) 5.787 19.302 ( -6.401 -0.092 -0.254) 6.406 20.315 ( 5.472 -0.110 0.649) 5.512 20.418 ( -3.587 -0.239 -0.871) 3.699 20.589 ( 2.578 -4.876 -0.140) 5.517 20.663 ( -3.886 -3.489 -1.042) 5.326 27.561 ( 1.608 0.482 1.769) 2.439 27.595 ( -1.710 0.483 1.481) 2.313 27.829 ( 0.398 -1.262 -0.592) 1.450 27.834 ( -0.102 -1.272 -0.338) 1.320 36.437 ( 1.652 3.232 1.349) 3.873 36.463 ( -0.453 2.465 1.631) 2.990 36.567 ( 4.741 -0.596 0.624) 4.819 36.634 ( -1.102 1.012 0.089) 1.499 36.907 ( 3.461 15.095 0.111) 15.487 37.042 ( -8.162 12.509 4.552) 15.615 38.105 ( 0.581 -0.731 -3.319) 3.448 38.186 ( -6.308 -4.040 -3.065) 8.093 ======================= Grid point 77 (29/80) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 13.878 6.783) 15.447 1.128 ( 0.000 19.305 0.454) 19.310 1.502 ( 0.000 1.018 -2.694) 2.880 1.672 ( 0.000 7.075 9.567) 11.899 1.728 ( 0.000 2.452 0.161) 2.458 1.819 ( 0.000 -0.860 -4.195) 4.282 2.164 ( 0.000 7.142 3.530) 7.967 2.496 ( 0.000 6.927 -0.376) 6.937 2.522 ( 0.000 0.596 0.586) 0.836 2.710 ( 0.000 -2.884 -0.891) 3.018 2.996 ( 0.000 -1.240 0.432) 1.313 3.015 ( 0.000 -6.429 1.520) 6.606 3.201 ( 0.000 6.349 3.264) 7.139 3.232 ( 0.000 35.403 4.165) 35.647 3.263 ( 0.000 13.779 0.509) 13.788 3.786 ( 0.000 -5.768 -3.790) 6.902 4.199 ( 0.000 4.397 -2.600) 5.108 4.530 ( 0.000 10.733 -4.845) 11.776 4.694 ( 0.000 0.008 5.607) 5.607 4.955 ( 0.000 8.454 8.951) 12.312 5.486 ( 0.000 -3.588 -5.124) 6.255 5.569 ( 0.000 13.628 -3.426) 14.052 5.756 ( 0.000 5.634 -3.977) 6.896 5.952 ( 0.000 6.876 -0.386) 6.887 5.966 ( 0.000 9.748 -13.707) 16.820 6.366 ( 0.000 14.530 1.465) 14.603 6.591 ( 0.000 -5.969 3.032) 6.695 6.815 ( 0.000 3.787 -11.210) 11.832 6.925 ( 0.000 -3.650 7.405) 8.256 7.322 ( 0.000 -9.750 9.435) 13.568 8.000 ( 0.000 -9.967 -1.295) 10.051 8.078 ( 0.000 -3.999 -1.570) 4.296 8.289 ( 0.000 -12.716 -1.639) 12.821 8.352 ( 0.000 -9.531 6.258) 11.401 8.452 ( 0.000 -2.437 -8.678) 9.014 8.751 ( 0.000 -1.798 7.533) 7.744 8.785 ( 0.000 -14.249 -2.136) 14.408 9.000 ( 0.000 -8.086 -4.792) 9.399 9.132 ( 0.000 10.441 -3.422) 10.987 9.388 ( 0.000 0.023 7.463) 7.463 9.470 ( 0.000 -7.662 3.821) 8.562 9.656 ( 0.000 -7.762 -7.831) 11.026 9.984 ( 0.000 -10.053 9.650) 13.935 10.347 ( 0.000 2.866 -6.566) 7.164 10.599 ( 0.000 5.759 -1.892) 6.062 11.046 ( 0.000 -12.611 6.176) 14.042 11.127 ( 0.000 4.354 3.486) 5.578 11.151 ( 0.000 2.408 6.946) 7.351 11.733 ( 0.000 4.760 -1.649) 5.038 12.282 ( 0.000 -7.330 -12.875) 14.815 13.584 ( 0.000 2.312 9.217) 9.502 13.690 ( 0.000 -3.674 5.461) 6.582 15.182 ( 0.000 9.731 -3.096) 10.211 15.731 ( 0.000 26.513 4.979) 26.977 15.862 ( 0.000 1.592 -10.298) 10.421 16.580 ( 0.000 -4.721 9.538) 10.642 16.673 ( 0.000 0.111 -9.106) 9.107 17.001 ( 0.000 -3.483 -3.489) 4.930 17.320 ( 0.000 5.592 5.713) 7.994 17.917 ( 0.000 -4.626 -8.979) 10.100 18.261 ( 0.000 -0.393 3.306) 3.330 18.504 ( 0.000 -2.355 -2.372) 3.342 18.627 ( 0.000 0.016 2.947) 2.947 18.651 ( 0.000 -0.415 1.042) 1.122 18.800 ( 0.000 8.632 0.799) 8.668 18.945 ( 0.000 4.325 -1.470) 4.568 19.139 ( 0.000 -5.514 5.390) 7.711 19.470 ( 0.000 -4.578 2.007) 4.999 20.121 ( 0.000 -0.093 0.026) 0.097 20.127 ( 0.000 -0.587 -0.018) 0.588 20.656 ( 0.000 -1.267 2.066) 2.423 20.755 ( 0.000 -2.769 -0.268) 2.782 27.524 ( 0.000 1.725 1.443) 2.249 27.683 ( 0.000 1.025 1.482) 1.802 27.757 ( 0.000 -2.389 -2.005) 3.119 27.816 ( 0.000 -1.347 -0.637) 1.490 36.208 ( 0.000 -1.182 3.479) 3.674 36.357 ( 0.000 -3.096 0.396) 3.122 36.447 ( 0.000 1.747 4.341) 4.679 36.575 ( 0.000 -0.300 2.432) 2.450 37.302 ( 0.000 10.146 -11.591) 15.405 37.571 ( 0.000 15.839 -13.881) 21.061 38.426 ( 0.000 -2.817 7.908) 8.395 39.261 ( 0.000 -1.407 -14.052) 14.122 ======================= Grid point 78 (30/80) ======================= q-point: ( 0.14 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 1.526 18.623 0.650) 18.697 1.250 ( 8.411 13.021 3.456) 15.882 1.552 ( 5.316 0.546 -4.269) 6.840 1.678 ( 1.027 6.105 6.797) 9.194 1.736 ( 0.848 2.276 2.370) 3.393 1.814 ( -1.024 -0.623 -3.766) 3.952 2.191 ( 2.436 7.963 4.321) 9.382 2.403 ( -8.225 2.883 -2.082) 8.961 2.512 ( -1.335 3.966 0.575) 4.225 2.653 ( -5.039 -2.022 0.100) 5.430 3.005 ( 0.845 0.112 0.404) 0.943 3.065 ( 3.771 -6.969 1.846) 8.136 3.174 ( 0.402 16.264 4.526) 16.887 3.259 ( 0.556 16.002 -1.232) 16.059 3.389 ( 9.945 15.917 1.705) 18.845 3.798 ( 0.879 -5.716 -3.674) 6.851 4.202 ( 0.528 6.084 -2.530) 6.610 4.502 ( -2.384 9.527 -4.553) 10.824 4.746 ( 4.521 0.786 4.610) 6.504 4.972 ( 1.628 8.542 9.200) 12.659 5.460 ( -1.853 -0.523 -4.470) 4.867 5.598 ( 2.862 12.391 -2.961) 13.058 5.727 ( -3.187 6.128 -2.368) 7.302 5.913 ( -0.534 6.485 -5.418) 8.467 6.025 ( 1.901 10.595 -7.558) 13.153 6.355 ( -0.397 11.732 1.907) 11.892 6.588 ( -1.954 -3.583 -2.594) 4.836 6.732 ( -6.532 4.000 -9.064) 11.867 6.882 ( -2.813 -6.696 9.914) 12.290 7.354 ( 2.648 -10.279 8.895) 13.849 7.941 ( -5.626 -10.369 1.685) 11.917 8.147 ( 6.496 -4.655 -2.387) 8.341 8.296 ( 1.081 -9.912 -2.835) 10.366 8.377 ( 2.831 -8.320 4.357) 9.810 8.526 ( 3.940 -1.970 -2.174) 4.912 8.711 ( -5.353 -8.487 0.412) 10.043 8.793 ( 3.541 -7.038 1.726) 8.065 8.936 ( -5.341 -6.453 -5.887) 10.239 9.168 ( 3.583 7.324 -0.602) 8.175 9.347 ( -6.145 -0.714 -0.175) 6.188 9.449 ( 1.450 -2.242 7.107) 7.592 9.708 ( 3.189 -10.499 -4.879) 12.009 10.020 ( 3.325 -10.854 7.349) 13.524 10.401 ( 3.874 -2.503 -8.498) 9.669 10.616 ( 1.808 6.337 -2.307) 6.982 10.969 ( -6.305 -6.317 2.651) 9.311 11.115 ( -1.485 4.112 2.832) 5.209 11.123 ( -2.391 1.076 7.554) 7.996 11.807 ( 7.140 5.322 -1.432) 9.020 12.440 ( 13.429 -9.884 -11.482) 20.245 13.457 ( -10.074 0.900 10.880) 14.855 13.710 ( -0.048 -3.745 3.868) 5.384 15.250 ( 6.279 9.147 -2.792) 11.441 15.743 ( 1.125 22.888 3.441) 23.173 15.864 ( 0.234 4.676 -8.966) 10.115 16.532 ( -3.506 -0.979 -0.925) 3.756 16.717 ( 2.249 -0.204 -0.628) 2.344 16.993 ( -0.564 -8.191 -1.749) 8.394 17.317 ( -0.054 6.155 4.834) 7.827 17.816 ( -9.015 -1.493 -5.988) 10.925 18.275 ( 2.265 0.390 2.139) 3.140 18.512 ( 0.584 -2.098 -2.609) 3.399 18.622 ( 0.503 0.143 1.878) 1.950 18.675 ( 0.393 0.039 1.672) 1.718 18.805 ( 1.142 6.271 1.284) 6.502 18.978 ( 2.431 3.133 -1.714) 4.320 19.127 ( -1.020 -4.646 5.502) 7.273 19.443 ( -2.476 -4.135 1.491) 5.045 20.140 ( 2.217 -0.167 0.249) 2.238 20.191 ( 5.287 -2.205 -0.767) 5.779 20.630 ( -2.539 -1.167 1.993) 3.432 20.733 ( -2.095 -2.896 -0.342) 3.590 27.531 ( 0.681 1.665 1.394) 2.276 27.672 ( -1.001 1.034 1.078) 1.798 27.765 ( 0.686 -2.340 -1.456) 2.840 27.812 ( -0.370 -1.396 -0.435) 1.509 36.249 ( 3.947 -1.220 3.452) 5.384 36.394 ( 2.935 -1.391 -0.323) 3.264 36.476 ( 2.761 1.198 4.372) 5.308 36.596 ( 1.923 0.026 2.616) 3.247 37.270 ( -2.817 10.386 -10.680) 15.161 37.545 ( -2.337 15.093 -12.163) 19.524 38.363 ( -5.833 -3.632 6.473) 9.440 38.968 ( -24.663 4.822 -8.148) 26.418 ======================= Grid point 79 (31/80) ======================= q-point: ( 0.29 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 8.363 16.803 -2.908) 18.993 1.412 ( 6.674 8.604 1.716) 11.024 1.649 ( 1.126 3.721 -0.917) 3.994 1.731 ( 2.976 3.332 0.406) 4.486 1.775 ( -1.243 -2.023 -2.871) 3.726 1.803 ( 7.395 1.522 2.638) 7.998 2.191 ( -10.719 3.107 -3.135) 11.592 2.265 ( 3.704 9.281 4.998) 11.173 2.430 ( -7.186 -0.077 -2.342) 7.558 2.549 ( -4.129 3.730 3.725) 6.697 3.033 ( 1.961 0.710 0.389) 2.122 3.130 ( 1.882 -8.059 0.911) 8.325 3.208 ( 2.480 14.826 3.100) 15.348 3.272 ( 0.589 16.567 -0.230) 16.579 3.586 ( 8.266 6.245 -1.143) 10.423 3.807 ( -0.214 -5.195 -3.188) 6.099 4.233 ( 2.593 9.090 -3.151) 9.964 4.442 ( -3.282 8.480 -4.764) 10.265 4.858 ( 6.006 1.881 3.161) 7.043 5.016 ( 2.350 7.670 8.587) 11.751 5.433 ( -0.549 0.497 -3.181) 3.266 5.621 ( -5.908 8.980 -0.637) 10.768 5.689 ( 4.987 10.452 -2.425) 11.832 5.929 ( 1.959 5.500 -3.835) 6.985 6.017 ( -2.693 13.551 -4.924) 14.668 6.346 ( -3.084 4.050 -2.783) 5.802 6.469 ( -5.737 4.596 -5.244) 9.030 6.619 ( -4.361 5.147 -4.001) 7.843 6.885 ( 3.653 -12.144 13.091) 18.226 7.378 ( -2.575 -15.191 8.469) 17.582 7.839 ( -1.097 -7.658 5.056) 9.242 8.296 ( 4.692 -2.700 -4.835) 7.258 8.319 ( 1.475 -13.620 -0.426) 13.707 8.432 ( 0.810 -1.519 -0.965) 1.974 8.564 ( -2.699 -2.356 2.208) 4.208 8.593 ( 0.215 -2.492 5.366) 5.920 8.775 ( -5.760 -10.786 -1.172) 12.283 8.968 ( 8.579 -2.732 -5.055) 10.325 9.190 ( -8.548 0.618 -1.268) 8.663 9.265 ( 4.571 6.841 -2.087) 8.488 9.491 ( 2.565 -4.042 4.697) 6.706 9.753 ( 0.856 -11.948 -1.755) 12.107 10.107 ( 4.789 -12.310 3.254) 13.603 10.437 ( -1.671 -12.360 -10.177) 16.098 10.680 ( 4.413 7.556 -3.481) 9.417 10.860 ( -2.468 1.759 0.071) 3.031 11.042 ( -4.984 3.220 3.327) 6.803 11.076 ( -2.890 4.370 1.849) 5.555 12.018 ( 13.130 5.960 1.377) 14.485 12.720 ( 9.967 -5.187 -10.333) 15.265 13.235 ( -8.670 -4.956 13.580) 16.857 13.661 ( -4.924 -6.631 2.331) 8.582 15.414 ( 8.883 7.792 -2.087) 11.999 15.760 ( -0.437 9.989 -1.298) 10.082 15.893 ( 3.722 15.896 -4.835) 17.026 16.433 ( -6.892 6.004 -9.557) 13.224 16.744 ( 1.434 -0.872 6.804) 7.008 16.983 ( -1.031 -14.960 -0.151) 14.996 17.327 ( 1.189 7.117 1.899) 7.461 17.612 ( -9.315 3.300 -2.810) 10.274 18.355 ( 4.977 -0.004 0.684) 5.024 18.521 ( 0.152 -0.757 -2.845) 2.948 18.635 ( 0.387 0.617 1.900) 2.035 18.663 ( -0.973 -0.180 2.337) 2.538 18.849 ( 2.712 2.359 1.624) 3.944 19.007 ( -0.483 -0.993 -0.474) 1.202 19.121 ( 1.413 -0.829 4.078) 4.395 19.376 ( -3.936 -3.226 0.727) 5.141 20.209 ( 4.362 -0.106 0.495) 4.392 20.316 ( 6.307 -3.785 -1.678) 7.545 20.557 ( -4.392 -1.140 1.929) 4.930 20.671 ( -3.871 -3.307 -0.524) 5.118 27.551 ( 1.235 1.560 1.240) 2.344 27.646 ( -1.459 1.159 0.743) 2.006 27.780 ( 0.716 -2.282 -0.741) 2.504 27.804 ( -0.284 -1.639 -0.154) 1.670 36.361 ( 6.580 -1.112 2.646) 7.178 36.457 ( 3.167 1.877 -0.093) 3.683 36.544 ( 3.106 1.230 2.794) 4.355 36.643 ( 2.070 0.581 2.569) 3.350 37.209 ( -2.194 11.658 -7.379) 13.970 37.481 ( -3.956 14.271 -6.878) 16.328 38.207 ( -8.618 -5.378 2.567) 10.478 38.437 ( -23.252 7.043 -1.808) 24.363 ======================= Grid point 80 (32/80) ======================= q-point: ( 0.43 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 9.774 11.342 -2.364) 15.158 1.475 ( -2.297 6.258 -0.653) 6.698 1.655 ( 1.626 5.285 0.544) 5.556 1.710 ( -2.765 2.204 -2.215) 4.172 1.821 ( 4.948 1.379 0.328) 5.147 1.969 ( -9.149 3.431 -3.610) 10.416 2.020 ( 10.907 -1.244 -1.172) 11.040 2.242 ( -10.112 -0.928 -1.627) 10.284 2.364 ( 5.040 8.815 4.448) 11.086 2.465 ( -4.515 7.508 4.333) 9.774 3.084 ( 2.808 -1.481 0.242) 3.184 3.132 ( -1.477 -5.576 -0.016) 5.768 3.256 ( 1.857 14.280 1.671) 14.497 3.278 ( -0.241 15.511 0.847) 15.536 3.716 ( 4.574 -0.080 -1.806) 4.918 3.783 ( -2.142 -3.517 -2.401) 4.766 4.300 ( 3.607 9.759 -4.407) 11.299 4.373 ( -3.434 8.646 -4.920) 10.524 4.978 ( 5.257 4.425 3.205) 7.582 5.044 ( -0.544 6.013 5.546) 8.198 5.438 ( 1.109 1.050 -1.837) 2.389 5.497 ( -4.973 4.039 -0.663) 6.441 5.808 ( 6.125 13.474 -2.182) 14.960 5.929 ( -5.408 14.243 -2.889) 15.506 6.003 ( 5.658 4.687 -3.265) 8.040 6.168 ( -10.063 2.261 -5.856) 11.860 6.476 ( 3.075 8.128 -0.394) 8.699 6.543 ( -3.279 6.345 -1.734) 7.350 7.017 ( 8.798 -15.377 12.205) 21.513 7.224 ( -10.448 -17.643 10.701) 23.129 7.947 ( 10.028 -5.914 3.014) 12.026 8.180 ( -10.979 -9.240 -0.510) 14.359 8.401 ( 2.000 -1.409 -0.736) 2.555 8.416 ( -0.295 -1.487 0.339) 1.554 8.541 ( 1.456 -4.757 1.525) 5.204 8.600 ( -3.374 -6.073 1.972) 7.222 8.791 ( 8.534 -3.144 -0.635) 9.117 8.995 ( -9.989 1.131 -1.528) 10.169 9.145 ( 7.760 0.687 -2.794) 8.276 9.275 ( -3.974 5.927 -2.446) 7.544 9.597 ( 7.297 -9.672 1.763) 12.243 9.724 ( -4.024 -11.496 0.462) 12.188 10.214 ( 5.720 -13.606 -1.718) 14.859 10.341 ( -6.338 -14.561 -6.803) 17.277 10.788 ( 5.872 6.903 -3.210) 9.614 10.879 ( 1.785 4.486 -1.146) 4.962 10.932 ( -3.835 5.764 -1.659) 7.119 10.996 ( -4.740 4.822 -1.154) 6.859 12.329 ( 16.530 7.128 3.689) 18.376 12.659 ( -13.780 7.812 0.382) 15.845 13.277 ( 10.690 -15.087 5.573) 19.312 13.506 ( -9.975 -10.932 2.383) 14.990 15.586 ( 7.400 6.399 -1.917) 9.969 15.708 ( -4.396 5.388 -2.647) 7.440 16.032 ( 9.250 17.794 -4.670) 20.591 16.245 ( -10.640 13.136 -7.950) 18.681 16.812 ( 5.042 -6.605 5.048) 9.723 16.922 ( -4.834 -12.574 1.542) 13.559 17.371 ( 3.176 6.744 -0.893) 7.508 17.460 ( -5.609 5.377 -1.864) 7.991 18.454 ( 4.107 -0.279 -0.301) 4.127 18.511 ( -1.403 0.212 -1.867) 2.345 18.637 ( 0.098 -0.594 2.562) 2.631 18.647 ( -0.705 -0.350 2.197) 2.334 18.905 ( 2.791 -0.027 1.904) 3.378 18.965 ( -2.894 -1.865 1.788) 3.880 19.188 ( 4.432 -0.124 1.323) 4.627 19.285 ( -4.777 -1.820 0.543) 5.141 20.313 ( 5.548 -0.018 0.557) 5.576 20.409 ( -0.922 -0.790 -1.345) 1.812 20.486 ( 1.256 -4.019 1.251) 4.393 20.578 ( -5.048 -4.039 -0.628) 6.495 27.581 ( 1.565 1.455 1.003) 2.361 27.614 ( -1.633 1.322 0.780) 2.241 27.792 ( 0.462 -2.159 -0.294) 2.228 27.799 ( -0.251 -1.946 -0.097) 1.965 36.491 ( 4.822 0.612 1.225) 5.013 36.517 ( 2.040 3.526 0.978) 4.189 36.588 ( 1.778 1.492 0.591) 2.395 36.646 ( -2.294 0.319 0.780) 2.444 37.228 ( 4.684 14.581 -1.371) 15.376 37.368 ( -7.195 15.822 -0.229) 17.383 38.058 ( -3.893 -5.317 -2.137) 6.928 38.106 ( -8.698 -1.664 -1.611) 9.001 ======================= Grid point 84 (33/80) ======================= q-point: ( 0.00 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 0.000 8.749 1.090) 8.817 1.409 ( 0.000 4.413 -5.726) 7.229 1.592 ( 0.000 9.384 -1.580) 9.516 1.743 ( 0.000 -0.029 -3.912) 3.912 1.754 ( 0.000 1.610 4.281) 4.574 1.832 ( 0.000 0.460 0.160) 0.487 2.354 ( 0.000 10.224 5.996) 11.853 2.529 ( 0.000 0.670 0.185) 0.695 2.586 ( 0.000 -0.981 -2.202) 2.411 2.681 ( 0.000 2.804 2.079) 3.490 2.840 ( 0.000 -9.384 3.898) 10.161 2.903 ( 0.000 -5.415 1.396) 5.593 3.391 ( 0.000 10.168 -0.406) 10.176 3.526 ( 0.000 10.523 0.789) 10.553 3.643 ( 0.000 -0.075 -5.767) 5.768 3.770 ( 0.000 2.909 0.802) 3.018 4.397 ( 0.000 11.889 -7.697) 14.163 4.631 ( 0.000 -0.505 -5.605) 5.627 4.784 ( 0.000 10.478 8.135) 13.265 5.274 ( 0.000 22.037 12.285) 25.230 5.331 ( 0.000 -10.319 -1.671) 10.454 5.828 ( 0.000 9.785 -6.169) 11.568 5.893 ( 0.000 5.046 -9.558) 10.808 6.081 ( 0.000 -4.266 -3.758) 5.686 6.088 ( 0.000 7.534 3.389) 8.261 6.528 ( 0.000 0.007 2.067) 2.067 6.752 ( 0.000 21.680 -0.307) 21.682 6.753 ( 0.000 -4.335 9.930) 10.835 7.073 ( 0.000 16.218 -10.233) 19.177 7.106 ( 0.000 -10.817 5.967) 12.354 7.790 ( 0.000 -9.915 -1.657) 10.053 7.836 ( 0.000 -21.799 -0.530) 21.806 7.970 ( 0.000 -11.542 3.652) 12.106 8.281 ( 0.000 3.157 -5.584) 6.415 8.319 ( 0.000 -17.913 -5.088) 18.622 8.463 ( 0.000 -7.153 -8.371) 11.011 8.686 ( 0.000 -2.757 8.423) 8.862 8.810 ( 0.000 -8.823 2.552) 9.184 9.347 ( 0.000 6.183 -4.839) 7.851 9.391 ( 0.000 0.053 0.956) 0.957 9.412 ( 0.000 2.152 0.752) 2.279 9.521 ( 0.000 -4.298 -3.820) 5.750 9.833 ( 0.000 -1.875 11.433) 11.585 10.234 ( 0.000 -12.040 3.873) 12.648 10.729 ( 0.000 6.007 -0.277) 6.013 10.875 ( 0.000 -2.633 3.380) 4.285 11.218 ( 0.000 3.966 4.029) 5.653 11.249 ( 0.000 3.553 3.143) 4.743 11.826 ( 0.000 4.424 -3.043) 5.369 12.107 ( 0.000 -8.630 -8.680) 12.239 13.635 ( 0.000 2.131 5.379) 5.785 13.661 ( 0.000 0.053 2.389) 2.390 15.430 ( 0.000 13.446 -6.071) 14.753 15.880 ( 0.000 -1.552 -13.734) 13.821 16.205 ( 0.000 11.778 4.346) 12.554 16.423 ( 0.000 -13.776 5.457) 14.817 16.602 ( 0.000 11.896 4.262) 12.636 17.215 ( 0.000 15.087 -9.241) 17.692 17.312 ( 0.000 -7.466 1.062) 7.541 17.767 ( 0.000 -9.441 -7.275) 11.918 18.274 ( 0.000 1.934 1.863) 2.685 18.442 ( 0.000 -3.903 -1.798) 4.297 18.634 ( 0.000 0.472 3.379) 3.412 18.647 ( 0.000 -0.093 2.350) 2.352 18.950 ( 0.000 5.197 0.034) 5.197 19.013 ( 0.000 1.922 -1.127) 2.228 19.082 ( 0.000 1.329 7.609) 7.724 19.345 ( 0.000 -7.109 4.161) 8.238 20.117 ( 0.000 -0.298 0.093) 0.313 20.118 ( 0.000 -0.177 0.139) 0.225 20.646 ( 0.000 0.147 0.703) 0.718 20.700 ( 0.000 -2.322 -0.198) 2.330 27.571 ( 0.000 2.629 0.673) 2.713 27.699 ( 0.000 -3.028 -1.200) 3.258 27.710 ( 0.000 1.515 0.758) 1.694 27.783 ( 0.000 -1.720 -0.429) 1.772 36.196 ( 0.000 0.231 2.722) 2.732 36.282 ( 0.000 -3.489 1.435) 3.773 36.494 ( 0.000 2.259 4.400) 4.946 36.562 ( 0.000 -0.927 3.725) 3.839 37.507 ( 0.000 9.343 -12.337) 15.475 37.775 ( 0.000 1.446 -20.531) 20.582 38.498 ( 0.000 11.015 13.386) 17.335 39.112 ( 0.000 -11.491 -2.980) 11.872 ======================= Grid point 85 (34/80) ======================= q-point: ( 0.14 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 3.451 9.470 0.198) 10.081 1.461 ( 5.117 3.897 -4.684) 7.957 1.628 ( 3.548 8.042 -1.825) 8.977 1.744 ( -0.024 0.121 -3.303) 3.306 1.754 ( 0.298 1.476 3.232) 3.565 1.836 ( 0.118 0.705 0.789) 1.065 2.376 ( 0.672 7.656 4.608) 8.961 2.450 ( -5.363 3.855 0.156) 6.607 2.531 ( -5.355 -2.739 -1.960) 6.326 2.676 ( -0.304 4.434 2.624) 5.161 2.878 ( 2.853 -9.779 3.486) 10.767 2.910 ( 0.711 -5.610 1.400) 5.825 3.407 ( 1.588 9.663 -0.953) 9.839 3.548 ( 1.769 10.537 1.240) 10.756 3.666 ( 1.916 -0.317 -4.922) 5.291 3.766 ( -0.285 2.485 0.357) 2.527 4.417 ( 1.868 11.562 -8.126) 14.255 4.623 ( -0.754 1.868 -5.194) 5.571 4.799 ( 1.340 7.118 6.779) 9.920 5.231 ( -2.414 5.943 6.155) 8.889 5.400 ( 4.456 5.905 3.690) 8.267 5.824 ( -0.221 8.011 -6.321) 10.207 5.903 ( 1.048 6.000 -8.005) 10.059 6.071 ( -0.596 9.998 1.998) 10.214 6.136 ( 3.795 -5.408 -1.830) 6.855 6.494 ( -3.590 2.141 -0.144) 4.183 6.666 ( -5.185 1.722 5.605) 7.827 6.795 ( 1.257 14.043 3.438) 14.512 6.952 ( -7.934 12.169 -4.991) 15.361 7.116 ( -1.022 -9.612 3.806) 10.388 7.708 ( -4.998 -11.130 1.332) 12.273 7.868 ( 1.399 -24.934 0.629) 24.982 8.072 ( 8.522 -5.476 -0.790) 10.160 8.336 ( 5.053 2.139 -4.520) 7.109 8.386 ( 2.778 -18.439 -6.151) 19.635 8.477 ( 3.245 -2.132 -4.576) 6.001 8.673 ( -1.426 -3.589 8.376) 9.223 8.782 ( -1.385 -7.557 1.523) 7.832 9.340 ( 0.784 6.860 -1.788) 7.133 9.352 ( -4.784 2.248 0.750) 5.339 9.454 ( 3.330 0.463 -1.721) 3.777 9.535 ( 1.201 -5.526 -4.028) 6.943 9.847 ( 1.215 -3.345 10.103) 10.712 10.207 ( -2.684 -13.448 0.781) 13.735 10.757 ( 2.575 6.216 -1.021) 6.806 10.888 ( 0.864 -1.067 1.309) 1.897 11.195 ( -2.557 3.130 3.583) 5.401 11.200 ( -3.110 3.268 4.678) 6.499 11.914 ( 8.295 5.309 -2.163) 10.083 12.231 ( 11.255 -9.559 -6.966) 16.327 13.518 ( -9.333 3.908 5.477) 11.505 13.651 ( -3.033 -2.319 2.536) 4.584 15.487 ( 5.173 12.945 -5.389) 14.946 15.893 ( 0.909 0.624 -11.505) 11.558 16.190 ( -0.911 8.979 1.810) 9.205 16.404 ( -1.622 -12.362 2.646) 12.745 16.639 ( 3.193 10.216 5.323) 11.954 17.164 ( -4.841 14.564 -7.832) 17.230 17.320 ( 0.931 -6.835 1.062) 6.979 17.705 ( -5.541 -8.537 -5.634) 11.633 18.302 ( 2.754 2.288 1.355) 3.828 18.459 ( 1.595 -3.347 -1.695) 4.077 18.633 ( 0.580 0.889 2.190) 2.433 18.668 ( 0.811 -0.590 2.117) 2.343 18.937 ( -0.756 5.514 0.503) 5.588 19.020 ( 0.075 1.462 0.175) 1.475 19.084 ( 0.438 0.853 6.103) 6.177 19.327 ( -1.724 -6.749 3.588) 7.835 20.139 ( 2.329 0.017 0.240) 2.342 20.158 ( 3.491 -1.064 0.009) 3.650 20.620 ( -2.449 0.178 0.697) 2.553 20.676 ( -2.300 -2.391 -0.222) 3.325 27.577 ( 0.636 2.628 0.639) 2.778 27.694 ( -0.539 -0.170 -0.609) 0.831 27.713 ( 0.388 -1.256 0.257) 1.340 27.778 ( -0.483 -1.758 -0.319) 1.851 36.240 ( 4.156 0.469 2.480) 4.862 36.334 ( 4.686 -3.393 0.570) 5.813 36.519 ( 2.389 2.312 4.560) 5.643 36.587 ( 2.316 -0.803 3.796) 4.519 37.479 ( -2.413 9.435 -11.422) 15.010 37.745 ( -2.604 1.613 -19.072) 19.316 38.404 ( -8.745 9.105 12.337) 17.652 38.919 ( -17.446 -8.053 -1.631) 19.284 ======================= Grid point 86 (35/80) ======================= q-point: ( 0.29 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 6.650 10.537 -0.677) 12.479 1.576 ( 4.503 5.557 -3.126) 7.806 1.731 ( 3.009 3.980 -0.374) 5.004 1.748 ( 2.855 -0.245 -3.842) 4.793 1.770 ( 1.550 0.607 -0.244) 1.683 1.843 ( 1.764 1.334 3.487) 4.129 2.242 ( -9.964 2.143 -1.897) 10.367 2.378 ( -8.298 -3.571 -1.923) 9.236 2.476 ( 3.711 10.262 5.006) 12.006 2.665 ( -1.010 5.935 2.892) 6.679 2.921 ( 1.303 -8.160 1.296) 8.365 2.940 ( 1.748 -8.379 2.064) 8.805 3.455 ( 2.954 9.058 -1.072) 9.587 3.579 ( 0.832 10.574 1.377) 10.696 3.708 ( 1.909 -0.924 -2.918) 3.607 3.761 ( -0.191 1.581 -0.377) 1.636 4.464 ( 2.415 10.469 -7.952) 13.366 4.601 ( -1.416 8.247 -4.485) 9.494 4.844 ( 3.451 -1.334 3.170) 4.873 5.178 ( -3.208 -1.574 3.299) 4.863 5.490 ( 4.353 12.723 3.919) 14.007 5.801 ( -2.832 8.499 -5.265) 10.391 5.947 ( 3.523 5.481 -4.743) 8.059 6.065 ( 0.367 10.185 1.443) 10.293 6.209 ( 2.051 -3.335 -2.988) 4.925 6.377 ( -7.246 6.897 -2.044) 10.210 6.567 ( -2.899 -3.398 6.063) 7.530 6.811 ( -1.031 10.987 2.004) 11.216 6.829 ( -2.116 15.229 0.232) 15.378 7.043 ( -6.061 -12.179 4.453) 14.314 7.662 ( 1.389 -10.588 3.217) 11.152 7.886 ( 0.036 -25.914 0.734) 25.925 8.237 ( 6.618 -3.125 -3.098) 7.947 8.356 ( -1.456 -8.869 -5.015) 10.292 8.497 ( 2.874 -2.816 -1.311) 4.231 8.545 ( 1.790 -3.437 2.559) 4.644 8.612 ( -0.188 1.149 5.909) 6.023 8.863 ( 9.596 -6.640 -1.104) 11.722 9.221 ( -7.454 3.834 -0.117) 8.383 9.402 ( 4.403 4.328 -0.184) 6.177 9.453 ( -3.449 -1.007 -3.571) 5.066 9.583 ( 2.524 -3.301 -1.674) 4.480 9.873 ( 1.252 -8.041 6.200) 10.231 10.126 ( -4.936 -15.180 -3.934) 16.440 10.828 ( 4.184 5.898 -2.992) 7.826 10.907 ( 1.482 1.865 -2.371) 3.361 11.120 ( -3.535 3.461 3.531) 6.078 11.154 ( -2.615 2.501 2.569) 4.438 12.152 ( 14.600 6.953 0.921) 16.197 12.530 ( 16.864 -10.613 -3.145) 20.172 13.266 ( -14.735 5.368 7.047) 17.193 13.526 ( -9.154 -6.152 2.468) 11.302 15.622 ( 7.360 11.726 -4.014) 14.415 15.898 ( -0.732 5.517 -6.408) 8.488 16.192 ( 1.422 2.955 -3.869) 5.072 16.364 ( -2.134 -11.124 -2.350) 11.568 16.716 ( 4.082 9.008 5.893) 11.512 17.037 ( -6.848 13.819 -3.814) 15.887 17.346 ( 1.518 -6.059 0.086) 6.247 17.570 ( -6.722 -6.837 -3.376) 10.165 18.382 ( 4.756 2.319 0.579) 5.323 18.502 ( 2.390 -1.639 -1.548) 3.286 18.646 ( 0.054 0.457 0.788) 0.912 18.662 ( -1.230 -0.191 1.725) 2.127 18.931 ( 0.227 5.098 1.546) 5.332 19.005 ( -1.350 2.118 2.846) 3.795 19.107 ( 1.734 -1.114 2.856) 3.522 19.279 ( -2.805 -5.926 2.437) 6.994 20.210 ( 4.501 0.234 0.402) 4.525 20.253 ( 5.552 -2.151 -0.212) 5.958 20.548 ( -4.490 0.218 0.701) 4.550 20.607 ( -4.294 -2.593 -0.270) 5.024 27.596 ( 1.135 2.585 0.546) 2.875 27.677 ( -1.094 1.583 -0.062) 1.926 27.725 ( 0.708 -2.705 -0.057) 2.797 27.766 ( -0.607 -1.967 -0.125) 2.062 36.358 ( 6.984 0.831 1.515) 7.194 36.451 ( 6.131 -2.218 -0.930) 6.585 36.580 ( 2.899 2.186 4.069) 5.454 36.643 ( 2.338 -0.563 3.378) 4.146 37.437 ( -0.562 9.917 -8.062) 12.793 37.689 ( -2.253 2.961 -14.167) 14.647 38.169 ( -13.181 3.927 9.011) 16.442 38.479 ( -23.055 -2.996 0.134) 23.250 ======================= Grid point 87 (36/80) ======================= q-point: ( 0.43 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 5.642 9.549 -0.923) 11.130 1.623 ( -0.039 6.905 -1.918) 7.167 1.739 ( 0.443 1.943 -0.323) 2.019 1.757 ( -1.059 2.129 0.305) 2.397 1.863 ( 5.807 2.114 -2.548) 6.685 1.977 ( 8.054 -2.052 1.294) 8.411 2.036 ( -7.975 2.528 -2.434) 8.713 2.190 ( -9.695 -3.471 -0.799) 10.329 2.559 ( 3.960 9.157 3.616) 10.612 2.628 ( -2.613 7.534 2.968) 8.509 2.945 ( 1.051 -8.356 0.706) 8.451 2.958 ( -0.008 -8.929 1.035) 8.989 3.521 ( 3.174 9.112 -0.351) 9.656 3.573 ( -1.560 10.028 0.777) 10.178 3.740 ( 1.179 -0.718 -1.408) 1.972 3.756 ( -0.409 0.692 -0.475) 0.933 4.511 ( 2.293 10.149 -6.103) 12.063 4.561 ( -2.396 11.401 -4.625) 12.535 4.950 ( 6.577 -6.731 0.118) 9.412 5.085 ( -5.871 -6.143 0.809) 8.536 5.587 ( 5.303 14.887 2.078) 15.940 5.705 ( -5.826 13.290 -1.202) 14.560 6.037 ( 4.676 0.650 -3.955) 6.159 6.089 ( 1.051 5.096 -0.699) 5.250 6.188 ( -2.296 3.839 -4.570) 6.395 6.235 ( -5.803 12.060 -0.574) 13.396 6.603 ( 5.721 -5.744 7.492) 11.039 6.734 ( -5.491 2.682 4.922) 7.846 6.849 ( 1.876 10.715 1.600) 10.995 6.913 ( -5.025 -0.994 3.001) 5.937 7.747 ( 5.691 -14.756 1.863) 15.925 7.851 ( -3.673 -21.997 0.307) 22.304 8.340 ( 3.244 -3.561 -0.649) 4.860 8.365 ( 3.238 -3.807 -0.267) 5.005 8.440 ( -5.649 -5.309 3.003) 8.313 8.457 ( -3.978 -3.226 2.492) 5.696 8.817 ( 12.113 4.854 0.110) 13.050 9.044 ( -9.576 4.338 -0.590) 10.529 9.097 ( 11.584 -5.027 -1.289) 12.694 9.318 ( -9.069 -3.668 -1.653) 9.922 9.510 ( 5.158 2.867 -0.924) 5.973 9.591 ( -2.109 -0.230 0.937) 2.320 9.917 ( 3.558 -13.474 -0.164) 13.937 10.015 ( -5.534 -15.113 -4.068) 16.601 10.925 ( 5.141 5.430 -3.403) 8.216 10.968 ( 3.980 3.331 -3.084) 6.037 11.040 ( -4.049 4.150 -0.965) 5.878 11.080 ( -4.570 2.676 -1.226) 5.436 12.496 ( 18.159 8.593 4.272) 20.539 12.814 ( -2.132 4.022 -0.069) 4.552 13.003 ( 1.707 -7.918 8.043) 11.415 13.279 ( -14.537 -10.244 3.207) 18.070 15.764 ( 5.991 10.343 -3.139) 12.358 15.858 ( -3.204 8.710 -3.561) 9.940 16.244 ( 3.295 -2.917 -6.907) 8.190 16.312 ( -3.045 -8.385 -6.140) 10.830 16.803 ( 4.396 10.359 4.497) 12.118 16.905 ( -5.711 12.598 0.828) 13.857 17.384 ( 2.330 -6.034 -1.272) 6.592 17.452 ( -4.519 -6.157 -2.276) 7.969 18.481 ( 4.493 2.369 -0.171) 5.082 18.539 ( -0.004 1.681 -1.603) 2.323 18.621 ( -0.805 -1.245 1.601) 2.182 18.640 ( -1.391 -0.684 0.978) 1.833 18.945 ( 1.076 4.206 2.575) 5.047 18.973 ( -1.581 3.249 3.269) 4.873 19.153 ( 2.764 -3.161 1.595) 4.492 19.216 ( -3.183 -4.769 1.597) 5.952 20.317 ( 5.712 0.442 0.440) 5.746 20.374 ( 5.564 -2.229 -0.595) 6.024 20.443 ( -5.095 -0.197 0.884) 5.174 20.504 ( -5.630 -2.882 -0.243) 6.329 27.622 ( 1.387 2.431 0.404) 2.828 27.651 ( -1.366 2.135 0.210) 2.543 27.740 ( 0.699 -2.714 -0.049) 2.803 27.754 ( -0.614 -2.354 -0.031) 2.433 36.506 ( 6.729 1.159 0.487) 6.845 36.567 ( 4.323 0.318 -0.706) 4.392 36.606 ( -0.796 0.955 1.319) 1.812 36.649 ( -2.002 -0.183 1.178) 2.330 37.503 ( 7.240 11.138 -2.030) 13.439 37.652 ( -3.491 10.032 -3.955) 11.334 37.937 ( -5.426 -4.711 1.501) 7.341 38.062 ( -15.401 -3.373 -0.737) 15.784 ======================= Grid point 91 (37/80) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.000 -3.134 -2.938) 4.296 1.407 ( 0.000 3.134 -2.938) 4.296 1.740 ( 0.000 -1.344 -2.736) 3.048 1.740 ( 0.000 1.344 -2.736) 3.048 1.794 ( 0.000 -3.832 0.496) 3.864 1.794 ( 0.000 3.832 0.496) 3.864 2.521 ( 0.000 -3.937 0.220) 3.944 2.521 ( 0.000 3.937 0.220) 3.944 2.624 ( 0.000 -9.592 4.664) 10.666 2.624 ( 0.000 9.592 4.664) 10.666 2.787 ( 0.000 -5.360 1.892) 5.684 2.787 ( 0.000 5.360 1.892) 5.684 3.575 ( 0.000 -6.060 -5.016) 7.866 3.575 ( 0.000 6.060 -5.016) 7.866 3.706 ( 0.000 -6.705 2.264) 7.077 3.706 ( 0.000 6.705 2.264) 7.077 4.562 ( 0.000 -5.119 -7.890) 9.405 4.562 ( 0.000 5.119 -7.890) 9.405 5.072 ( 0.000 -13.863 2.326) 14.057 5.072 ( 0.000 13.863 2.326) 14.057 5.784 ( 0.000 -21.628 8.347) 23.183 5.784 ( 0.000 21.628 8.347) 23.183 5.939 ( 0.000 -1.139 -9.269) 9.338 5.939 ( 0.000 1.139 -9.269) 9.338 6.329 ( 0.000 -14.486 4.924) 15.300 6.329 ( 0.000 14.486 4.924) 15.300 6.873 ( 0.000 -10.779 5.988) 12.330 6.873 ( 0.000 10.779 5.988) 12.330 7.264 ( 0.000 -25.439 -1.439) 25.480 7.264 ( 0.000 25.439 -1.439) 25.480 7.514 ( 0.000 -18.054 -5.648) 18.917 7.514 ( 0.000 18.054 -5.648) 18.917 7.941 ( 0.000 -9.375 -1.203) 9.452 7.941 ( 0.000 9.375 -1.203) 9.452 8.375 ( 0.000 -4.458 -8.028) 9.183 8.375 ( 0.000 4.458 -8.028) 9.183 8.678 ( 0.000 -2.773 7.163) 7.681 8.678 ( 0.000 2.773 7.163) 7.681 9.389 ( 0.000 -0.300 -1.950) 1.973 9.389 ( 0.000 0.300 -1.950) 1.973 9.466 ( 0.000 -1.648 -3.925) 4.256 9.466 ( 0.000 1.648 -3.925) 4.256 9.958 ( 0.000 -11.850 10.113) 15.578 9.958 ( 0.000 11.850 10.113) 15.578 10.830 ( 0.000 -3.161 0.968) 3.306 10.830 ( 0.000 3.161 0.968) 3.306 11.276 ( 0.000 -1.010 3.848) 3.979 11.276 ( 0.000 1.010 3.848) 3.979 11.940 ( 0.000 -6.741 -5.404) 8.640 11.940 ( 0.000 6.741 -5.404) 8.640 13.662 ( 0.000 -0.418 2.925) 2.955 13.662 ( 0.000 0.418 2.925) 2.955 15.722 ( 0.000 -12.785 -11.434) 17.152 15.722 ( 0.000 12.785 -11.434) 17.152 16.269 ( 0.000 -1.271 6.588) 6.709 16.269 ( 0.000 1.271 6.588) 6.709 17.010 ( 0.000 -19.840 0.938) 19.862 17.010 ( 0.000 19.840 0.938) 19.862 17.523 ( 0.000 -13.406 -7.569) 15.396 17.523 ( 0.000 13.406 -7.569) 15.396 18.345 ( 0.000 -4.561 -0.382) 4.577 18.345 ( 0.000 4.561 -0.382) 4.577 18.643 ( 0.000 -0.333 3.174) 3.191 18.643 ( 0.000 0.333 3.174) 3.191 19.019 ( 0.000 -1.491 -0.600) 1.608 19.019 ( 0.000 1.491 -0.600) 1.608 19.186 ( 0.000 -7.258 6.592) 9.805 19.186 ( 0.000 7.258 6.592) 9.805 20.115 ( 0.000 -0.056 0.178) 0.187 20.115 ( 0.000 0.056 0.178) 0.187 20.661 ( 0.000 -1.294 0.099) 1.298 20.661 ( 0.000 1.294 0.099) 1.298 27.632 ( 0.000 -3.127 -0.256) 3.138 27.632 ( 0.000 3.127 -0.256) 3.138 27.746 ( 0.000 -1.780 0.057) 1.781 27.746 ( 0.000 1.780 0.057) 1.781 36.221 ( 0.000 -2.108 2.133) 2.999 36.221 ( 0.000 2.108 2.133) 2.999 36.536 ( 0.000 -1.628 4.294) 4.592 36.536 ( 0.000 1.628 4.294) 4.592 37.689 ( 0.000 -7.410 -15.779) 17.433 37.689 ( 0.000 7.410 -15.779) 17.433 38.812 ( 0.000 -16.022 5.730) 17.016 38.812 ( 0.000 16.022 5.730) 17.016 ======================= Grid point 93 (38/80) ======================= q-point: ( 0.14 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 4.585 -3.383 -2.667) 6.292 1.454 ( 4.585 3.383 -2.667) 6.292 1.750 ( 0.725 -0.224 -2.507) 2.619 1.750 ( 0.725 0.224 -2.507) 2.619 1.799 ( 0.617 -4.373 0.565) 4.452 1.799 ( 0.617 4.373 0.565) 4.452 2.455 ( -5.951 -2.962 -0.581) 6.673 2.455 ( -5.951 2.962 -0.581) 6.673 2.647 ( 2.017 -10.641 4.302) 11.653 2.647 ( 2.017 10.641 4.302) 11.653 2.793 ( 0.504 -5.096 2.332) 5.627 2.793 ( 0.504 5.096 2.332) 5.627 3.588 ( 1.203 -6.389 -4.435) 7.870 3.588 ( 1.203 6.389 -4.435) 7.870 3.718 ( 0.977 -5.542 1.979) 5.965 3.718 ( 0.977 5.542 1.979) 5.965 4.575 ( 1.390 -4.757 -7.686) 9.145 4.575 ( 1.390 4.757 -7.686) 9.145 5.054 ( -1.912 -13.159 2.008) 13.448 5.054 ( -1.912 13.159 2.008) 13.448 5.804 ( 1.828 -18.602 6.503) 19.790 5.804 ( 1.828 18.602 6.503) 19.790 5.951 ( 1.065 -2.938 -7.587) 8.206 5.951 ( 1.065 2.938 -7.587) 8.206 6.338 ( 0.766 -13.484 4.369) 14.195 6.338 ( 0.766 13.484 4.369) 14.195 6.811 ( -5.865 -11.388 4.575) 13.602 6.811 ( -5.865 11.388 4.575) 13.602 7.272 ( 0.739 -23.402 -0.764) 23.427 7.272 ( 0.739 23.402 -0.764) 23.427 7.417 ( -6.185 -16.722 -2.390) 17.989 7.417 ( -6.185 16.722 -2.390) 17.989 8.066 ( 8.490 -6.891 -3.515) 11.485 8.066 ( 8.490 6.891 -3.515) 11.485 8.423 ( 4.612 -3.617 -5.878) 8.300 8.423 ( 4.612 3.617 -5.878) 8.300 8.660 ( -1.145 -2.845 6.865) 7.519 8.660 ( -1.145 2.845 6.865) 7.519 9.404 ( -0.328 -2.173 1.365) 2.587 9.404 ( -0.328 2.173 1.365) 2.587 9.460 ( 0.952 -2.263 -7.297) 7.699 9.460 ( 0.952 2.263 -7.297) 7.699 9.934 ( -2.311 -10.464 8.257) 13.528 9.934 ( -2.311 10.464 8.257) 13.528 10.856 ( 2.247 -2.906 -0.171) 3.677 10.856 ( 2.247 2.906 -0.171) 3.677 11.233 ( -3.244 -0.241 4.218) 5.327 11.233 ( -3.244 0.241 4.218) 5.327 12.048 ( 9.828 -7.555 -4.171) 13.079 12.048 ( 9.828 7.555 -4.171) 13.079 13.595 ( -6.507 -3.157 3.122) 7.878 13.595 ( -6.507 3.157 3.122) 7.878 15.769 ( 4.300 -12.192 -10.523) 16.670 15.769 ( 4.300 12.192 -10.523) 16.670 16.238 ( -2.722 -2.772 5.028) 6.355 16.238 ( -2.722 2.772 5.028) 6.355 17.027 ( 1.554 -19.149 0.884) 19.232 17.027 ( 1.554 19.149 0.884) 19.232 17.471 ( -4.710 -13.229 -6.103) 15.311 17.471 ( -4.710 13.229 -6.103) 15.311 18.373 ( 2.573 -4.240 -0.292) 4.969 18.373 ( 2.573 4.240 -0.292) 4.969 18.653 ( 0.723 -0.832 2.309) 2.559 18.653 ( 0.723 0.832 2.309) 2.559 19.019 ( 0.064 -2.129 -0.329) 2.156 19.019 ( 0.064 2.129 -0.329) 2.156 19.174 ( -1.171 -6.970 6.091) 9.330 19.174 ( -1.171 6.970 6.091) 9.330 20.143 ( 2.678 -0.414 0.217) 2.719 20.143 ( 2.678 0.414 0.217) 2.719 20.636 ( -2.397 -1.327 0.098) 2.741 20.636 ( -2.397 1.327 0.098) 2.741 27.639 ( 0.613 -3.095 -0.217) 3.163 27.639 ( 0.613 3.095 -0.217) 3.163 27.739 ( -0.586 -1.810 0.083) 1.905 27.739 ( -0.586 1.810 0.083) 1.905 36.270 ( 4.595 -2.390 1.600) 5.421 36.270 ( 4.595 2.390 1.600) 5.421 36.562 ( 2.433 -1.626 4.324) 5.222 36.562 ( 2.433 1.626 4.324) 5.222 37.661 ( -2.349 -7.382 -14.723) 16.637 37.661 ( -2.349 7.382 -14.723) 16.637 38.676 ( -12.593 -13.855 5.640) 19.554 38.676 ( -12.593 13.855 5.640) 19.554 ======================= Grid point 95 (39/80) ======================= q-point: ( 0.29 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 7.308 -4.353 -2.782) 8.950 1.583 ( 7.308 4.353 -2.782) 8.950 1.760 ( 0.188 -1.338 -1.521) 2.035 1.760 ( 0.188 1.338 -1.521) 2.035 1.825 ( 2.238 -3.293 0.845) 4.070 1.825 ( 2.238 3.293 0.845) 4.070 2.298 ( -8.825 -3.406 -0.878) 9.500 2.298 ( -8.825 3.406 -0.878) 9.500 2.697 ( 2.645 -9.844 2.619) 10.524 2.697 ( 2.645 9.844 2.619) 10.524 2.801 ( 0.067 -5.236 2.640) 5.864 2.801 ( 0.067 5.236 2.640) 5.864 3.624 ( 2.214 -6.284 -3.009) 7.311 3.624 ( 2.214 6.284 -3.009) 7.311 3.733 ( 0.168 -4.009 1.277) 4.211 3.733 ( 0.168 4.009 1.277) 4.211 4.626 ( 3.728 -5.585 -6.704) 9.489 4.626 ( 3.728 5.585 -6.704) 9.489 4.986 ( -4.749 -12.298 0.705) 13.202 4.986 ( -4.749 12.298 0.705) 13.202 5.852 ( 2.772 -14.114 3.018) 14.697 5.852 ( 2.772 14.114 3.018) 14.697 5.972 ( 0.589 -6.717 -4.354) 8.026 5.972 ( 0.589 6.717 -4.354) 8.026 6.359 ( 1.271 -10.353 3.450) 10.987 6.359 ( 1.271 10.353 3.450) 10.987 6.652 ( -8.737 -12.816 3.628) 15.930 6.652 ( -8.737 12.816 3.628) 15.930 7.292 ( 0.976 -20.511 -0.102) 20.534 7.292 ( 0.976 20.511 -0.102) 20.534 7.330 ( -1.973 -18.193 -0.234) 18.301 7.330 ( -1.973 18.193 -0.234) 18.301 8.206 ( 5.104 -2.021 -3.446) 6.482 8.206 ( 5.104 2.021 -3.446) 6.482 8.490 ( -1.215 -1.353 1.750) 2.524 8.490 ( -1.215 1.353 1.750) 2.524 8.716 ( 8.988 -6.700 1.830) 11.358 8.716 ( 8.988 6.700 1.830) 11.358 9.334 ( -5.680 -5.885 0.052) 8.179 9.334 ( -5.680 5.885 0.052) 8.179 9.530 ( 4.645 -4.050 -5.112) 8.007 9.530 ( 4.645 4.050 -5.112) 8.007 9.863 ( -4.613 -7.842 4.163) 10.006 9.863 ( -4.613 7.842 4.163) 10.006 10.911 ( 3.229 -1.813 -3.009) 4.771 10.911 ( 3.229 1.813 -3.009) 4.771 11.170 ( -2.891 -0.983 3.137) 4.378 11.170 ( -2.891 0.983 3.137) 4.378 12.320 ( 16.167 -8.988 -0.399) 18.501 12.320 ( 16.167 8.988 -0.399) 18.501 13.396 ( -12.850 -6.273 3.930) 14.829 13.396 ( -12.850 6.273 3.930) 14.829 15.881 ( 6.103 -10.471 -8.431) 14.764 15.881 ( 6.103 10.471 -8.431) 14.764 16.172 ( -3.486 -4.515 1.383) 5.869 16.172 ( -3.486 4.515 1.383) 5.869 17.069 ( 2.455 -17.265 0.504) 17.446 17.069 ( 2.455 17.265 0.504) 17.446 17.352 ( -6.340 -12.907 -3.258) 14.744 17.352 ( -6.340 12.907 -3.258) 14.744 18.444 ( 4.189 -3.315 -0.108) 5.343 18.444 ( 4.189 3.315 -0.108) 5.343 18.657 ( -0.739 -0.390 0.893) 1.223 18.657 ( -0.739 0.390 0.893) 1.223 19.026 ( 0.736 -3.057 0.488) 3.182 19.026 ( 0.736 3.057 0.488) 3.182 19.140 ( -2.012 -6.211 4.814) 8.112 19.140 ( -2.012 6.211 4.814) 8.112 20.222 ( 4.860 -0.949 0.247) 4.958 20.222 ( 4.860 0.949 0.247) 4.958 20.565 ( -4.454 -1.403 0.103) 4.671 20.565 ( -4.454 1.403 0.103) 4.671 27.656 ( 1.019 -2.962 -0.116) 3.135 27.656 ( 1.019 2.962 -0.116) 3.135 27.723 ( -0.935 -1.971 0.118) 2.185 27.723 ( -0.935 1.971 0.118) 2.185 36.395 ( 7.081 -2.524 0.321) 7.525 36.395 ( 7.081 2.524 0.321) 7.525 36.621 ( 2.616 -1.513 3.703) 4.779 36.621 ( 2.616 1.513 3.703) 4.779 37.621 ( -0.505 -7.106 -11.010) 13.114 37.621 ( -0.505 7.106 -11.010) 13.114 38.338 ( -18.893 -9.225 4.785) 21.563 38.338 ( -18.893 9.225 4.785) 21.563 ======================= Grid point 97 (40/80) ======================= q-point: ( 0.43 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 3.812 -2.545 -2.871) 5.408 1.706 ( 3.812 2.545 -2.871) 5.408 1.752 ( -1.105 -1.804 -1.536) 2.614 1.752 ( -1.105 1.804 -1.536) 2.614 1.921 ( 7.521 -3.217 1.253) 8.276 1.921 ( 7.521 3.217 1.253) 8.276 2.106 ( -9.643 -4.083 -0.072) 10.472 2.106 ( -9.643 4.083 -0.072) 10.472 2.750 ( 2.395 -7.947 1.563) 8.446 2.750 ( 2.395 7.947 1.563) 8.446 2.789 ( -1.305 -6.256 1.994) 6.694 2.789 ( -1.305 6.256 1.994) 6.694 3.675 ( 2.554 -5.430 -1.282) 6.136 3.675 ( 2.554 5.430 -1.282) 6.136 3.719 ( -1.521 -4.265 0.212) 4.533 3.719 ( -1.522 4.265 0.212) 4.533 4.729 ( 6.130 -8.671 -4.587) 11.568 4.729 ( 6.130 8.671 -4.587) 11.568 4.865 ( -6.700 -11.249 -1.772) 13.212 4.865 ( -6.700 11.249 -1.772) 13.212 5.913 ( 2.998 -11.586 0.337) 11.972 5.913 ( 2.998 11.586 0.337) 11.972 5.964 ( -1.539 -9.371 -1.789) 9.664 5.964 ( -1.539 9.371 -1.789) 9.664 6.397 ( 2.819 -9.965 3.408) 10.903 6.397 ( 2.819 9.965 3.408) 10.903 6.490 ( -6.405 -12.742 3.815) 14.763 6.490 ( -6.405 12.742 3.815) 14.763 7.307 ( 0.694 -24.527 -0.403) 24.540 7.307 ( 0.694 24.527 -0.403) 24.540 7.318 ( -0.200 -25.313 0.043) 25.314 7.318 ( -0.200 25.313 0.043) 25.314 8.303 ( 4.856 -1.043 0.006) 4.966 8.303 ( 4.856 1.043 0.006) 4.966 8.409 ( -5.202 -1.055 3.046) 6.120 8.409 ( -5.202 1.055 3.046) 6.120 8.955 ( 12.220 -7.448 -0.054) 14.311 8.955 ( 12.220 7.448 -0.054) 14.311 9.180 ( -9.329 -7.611 -0.302) 12.044 9.180 ( -9.329 7.611 -0.302) 12.044 9.633 ( 5.428 -5.360 -2.424) 8.004 9.633 ( 5.428 5.360 -2.424) 8.004 9.752 ( -5.900 -6.677 0.418) 8.920 9.752 ( -5.900 6.677 0.418) 8.920 10.997 ( 4.944 -1.006 -3.843) 6.342 10.997 ( 4.944 1.006 -3.843) 6.342 11.097 ( -4.406 -1.065 -0.947) 4.631 11.097 ( -4.406 1.065 -0.947) 4.631 12.690 ( 19.182 -9.674 3.493) 21.765 12.690 ( 19.182 9.674 3.493) 21.765 13.077 ( -17.742 -8.725 4.699) 20.322 13.077 ( -17.742 8.725 4.699) 20.322 16.002 ( 5.345 -8.118 -5.861) 11.350 16.002 ( 5.345 8.118 -5.861) 11.350 16.097 ( -3.982 -6.078 -2.601) 7.717 16.097 ( -3.982 6.078 -2.601) 7.717 17.132 ( 3.786 -14.804 -0.095) 15.280 17.132 ( 3.786 14.804 -0.095) 15.280 17.227 ( -5.496 -13.164 -1.111) 14.308 17.227 ( -5.496 13.164 -1.111) 14.308 18.535 ( 4.446 -2.240 0.012) 4.978 18.535 ( 4.446 2.240 0.012) 4.978 18.616 ( -3.151 -1.176 0.176) 3.368 18.616 ( -3.151 1.176 0.176) 3.368 19.052 ( 1.781 -4.024 1.721) 4.725 19.052 ( 1.781 4.024 1.721) 4.725 19.095 ( -2.270 -5.158 3.226) 6.493 19.095 ( -2.270 5.158 3.226) 6.493 20.335 ( 5.978 -1.330 0.200) 6.127 20.335 ( 5.978 1.330 0.200) 6.127 20.458 ( -5.779 -1.447 0.135) 5.959 20.458 ( -5.779 1.447 0.135) 5.959 27.679 ( 1.152 -2.683 0.006) 2.920 27.679 ( 1.152 2.683 0.006) 2.920 27.702 ( -1.098 -2.303 0.096) 2.553 27.702 ( -1.098 2.303 0.096) 2.553 36.540 ( 6.481 -1.915 -0.396) 6.769 36.540 ( 6.481 1.915 -0.396) 6.769 36.634 ( -2.000 -1.227 1.227) 2.648 36.634 ( -2.000 1.227 1.227) 2.648 37.691 ( 8.174 -6.022 -4.208) 10.990 37.691 ( 8.174 6.022 -4.208) 10.990 37.957 ( -16.916 -5.830 1.867) 17.989 37.957 ( -16.916 5.830 1.867) 17.989 ======================= Grid point 126 (41/80) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.000 0.000 18.983) 18.983 1.040 ( 0.000 0.000 21.715) 21.715 1.384 ( 0.000 0.000 7.014) 7.014 1.632 ( 0.000 0.000 -3.400) 3.400 1.668 ( 0.000 0.000 16.098) 16.098 1.808 ( 0.000 0.000 -3.120) 3.120 1.942 ( 0.000 0.000 -4.259) 4.259 2.204 ( 0.000 0.000 -5.106) 5.106 2.350 ( 0.000 0.000 11.740) 11.740 2.548 ( 0.000 0.000 3.025) 3.025 2.713 ( 0.000 0.000 -4.082) 4.082 2.766 ( 0.000 0.000 -6.244) 6.244 3.153 ( 0.000 0.000 9.051) 9.051 3.166 ( 0.000 0.000 3.250) 3.250 3.313 ( 0.000 0.000 0.968) 0.968 3.793 ( 0.000 0.000 -13.515) 13.515 3.934 ( 0.000 0.000 -0.303) 0.303 3.977 ( 0.000 0.000 -2.679) 2.679 4.890 ( 0.000 0.000 6.925) 6.925 5.071 ( 0.000 0.000 4.331) 4.331 5.267 ( 0.000 0.000 20.479) 20.479 5.330 ( 0.000 0.000 -8.089) 8.089 5.372 ( 0.000 0.000 -16.503) 16.503 5.624 ( 0.000 0.000 -0.793) 0.793 5.707 ( 0.000 0.000 -2.623) 2.623 6.243 ( 0.000 0.000 8.354) 8.354 6.347 ( 0.000 0.000 -28.137) 28.137 6.516 ( 0.000 0.000 -6.023) 6.023 7.477 ( 0.000 0.000 21.846) 21.846 7.964 ( 0.000 0.000 6.625) 6.625 8.183 ( 0.000 0.000 -1.204) 1.204 8.284 ( 0.000 0.000 -17.403) 17.403 8.333 ( 0.000 0.000 3.804) 3.804 8.405 ( 0.000 0.000 2.503) 2.503 8.778 ( 0.000 0.000 1.938) 1.938 8.791 ( 0.000 0.000 6.091) 6.091 8.890 ( 0.000 0.000 -2.083) 2.083 8.951 ( 0.000 0.000 -0.549) 0.549 8.979 ( 0.000 0.000 -1.770) 1.770 9.140 ( 0.000 0.000 -9.352) 9.352 9.856 ( 0.000 0.000 3.960) 3.960 9.862 ( 0.000 0.000 6.332) 6.332 10.153 ( 0.000 0.000 4.733) 4.733 10.377 ( 0.000 0.000 -5.512) 5.512 10.686 ( 0.000 0.000 23.291) 23.291 11.008 ( 0.000 0.000 0.626) 0.626 11.008 ( 0.000 0.000 0.310) 0.310 11.550 ( 0.000 0.000 6.260) 6.260 11.655 ( 0.000 0.000 -21.366) 21.366 12.063 ( 0.000 0.000 -18.258) 18.258 13.819 ( 0.000 0.000 12.292) 12.292 14.144 ( 0.000 0.000 -4.752) 4.752 15.176 ( 0.000 0.000 11.982) 11.982 15.257 ( 0.000 0.000 10.164) 10.164 15.686 ( 0.000 0.000 -10.011) 10.011 15.890 ( 0.000 0.000 -21.991) 21.991 17.233 ( 0.000 0.000 6.388) 6.388 17.368 ( 0.000 0.000 -1.428) 1.428 17.453 ( 0.000 0.000 0.523) 0.523 17.467 ( 0.000 0.000 0.051) 0.051 18.318 ( 0.000 0.000 3.255) 3.255 18.492 ( 0.000 0.000 -4.563) 4.563 18.558 ( 0.000 0.000 3.804) 3.804 18.669 ( 0.000 0.000 1.299) 1.299 18.696 ( 0.000 0.000 -2.479) 2.479 18.708 ( 0.000 0.000 -0.474) 0.474 19.378 ( 0.000 0.000 4.024) 4.024 19.510 ( 0.000 0.000 -2.077) 2.077 20.130 ( 0.000 0.000 0.315) 0.315 20.142 ( 0.000 0.000 -0.206) 0.206 20.831 ( 0.000 0.000 0.071) 0.071 20.836 ( 0.000 0.000 -0.138) 0.138 27.551 ( 0.000 0.000 3.920) 3.920 27.719 ( 0.000 0.000 3.171) 3.171 27.737 ( 0.000 0.000 -4.467) 4.467 27.824 ( 0.000 0.000 -1.646) 1.646 36.392 ( 0.000 0.000 2.364) 2.364 36.454 ( 0.000 0.000 11.071) 11.071 36.510 ( 0.000 0.000 -2.982) 2.982 36.525 ( 0.000 0.000 2.209) 2.209 36.617 ( 0.000 0.000 -1.889) 1.889 36.924 ( 0.000 0.000 -10.258) 10.258 38.561 ( 0.000 0.000 -0.223) 0.223 38.561 ( 0.000 0.000 -0.222) 0.222 ======================= Grid point 127 (42/80) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -18.445 0.000 28.231) 33.722 1.110 ( 6.245 0.000 18.266) 19.304 1.463 ( 4.605 0.000 -7.535) 8.831 1.622 ( -1.033 0.000 -2.958) 3.133 1.758 ( 8.266 0.000 19.386) 21.075 1.821 ( 1.154 0.000 -2.794) 3.023 1.942 ( -0.030 0.000 -4.022) 4.022 2.150 ( -6.680 0.000 -4.812) 8.233 2.382 ( 2.984 0.000 10.689) 11.097 2.490 ( -3.690 0.000 1.538) 3.998 2.652 ( -5.614 0.000 -4.154) 6.984 2.759 ( -0.796 0.000 -5.775) 5.829 3.193 ( 2.635 0.000 4.535) 5.245 3.290 ( 7.483 0.000 -0.358) 7.492 3.374 ( 7.454 0.000 3.289) 8.147 3.815 ( 1.749 0.000 -12.628) 12.749 3.933 ( -0.107 0.000 -0.100) 0.147 3.974 ( -0.262 0.000 -2.177) 2.193 4.927 ( 3.438 0.000 6.391) 7.257 5.085 ( 1.378 0.000 4.049) 4.277 5.221 ( -1.958 0.000 8.619) 8.839 5.318 ( -1.016 0.000 -6.929) 7.003 5.482 ( 7.509 0.000 -5.303) 9.193 5.636 ( 0.830 0.000 -1.274) 1.521 5.696 ( -0.997 0.000 -2.101) 2.326 6.237 ( -0.425 0.000 7.321) 7.333 6.272 ( -6.742 0.000 -24.382) 25.297 6.491 ( -2.300 0.000 -5.583) 6.038 7.513 ( 3.755 0.000 21.674) 21.997 7.935 ( -1.419 0.000 11.410) 11.498 8.186 ( 0.040 0.000 -0.859) 0.860 8.332 ( 0.252 0.000 3.690) 3.699 8.347 ( 5.985 0.000 -17.900) 18.874 8.437 ( 2.588 0.000 0.722) 2.687 8.751 ( -2.369 0.000 2.833) 3.693 8.823 ( -0.684 0.000 -0.608) 0.915 8.877 ( -1.244 0.000 -2.029) 2.380 8.890 ( -2.910 0.000 1.623) 3.332 8.977 ( -1.508 0.000 -3.502) 3.813 9.103 ( -2.556 0.000 -7.443) 7.870 9.865 ( 1.392 0.000 8.646) 8.758 9.983 ( 9.204 0.000 -1.923) 9.402 10.196 ( 4.150 0.000 4.814) 6.356 10.415 ( 3.486 0.000 -5.187) 6.250 10.632 ( -4.523 0.000 15.900) 16.531 10.968 ( -3.150 0.000 1.461) 3.473 10.999 ( -1.615 0.000 -0.065) 1.616 11.309 ( -23.244 0.000 -16.341) 28.413 11.672 ( 10.659 0.000 8.215) 13.458 12.273 ( 11.303 0.000 -20.100) 23.059 13.822 ( -0.101 0.000 9.785) 9.786 14.066 ( -6.720 0.000 -2.446) 7.151 15.213 ( 3.541 0.000 10.423) 11.008 15.255 ( 1.140 0.000 9.360) 9.429 15.673 ( -1.062 0.000 -9.775) 9.833 15.864 ( -2.593 0.000 -20.549) 20.712 17.191 ( -3.545 0.000 6.294) 7.224 17.288 ( -7.205 0.000 10.406) 12.657 17.328 ( -3.717 0.000 -1.467) 3.996 17.567 ( 0.054 0.000 -5.964) 5.964 18.327 ( 2.466 0.000 2.906) 3.812 18.486 ( 0.126 0.000 -4.339) 4.341 18.617 ( 5.454 0.000 3.741) 6.613 18.710 ( 2.481 0.000 0.588) 2.550 18.733 ( 1.758 0.000 -0.102) 1.761 18.755 ( 5.404 0.000 -2.576) 5.987 19.350 ( -2.696 0.000 4.046) 4.861 19.482 ( -2.705 0.000 -2.077) 3.411 20.157 ( 2.612 0.000 0.692) 2.702 20.211 ( 5.718 0.000 -2.666) 6.309 20.794 ( -3.621 0.000 0.689) 3.686 20.810 ( -2.153 0.000 -0.265) 2.169 27.562 ( 0.854 0.000 3.429) 3.534 27.685 ( -1.795 0.000 0.172) 1.804 27.774 ( 2.042 0.000 -1.132) 2.335 27.828 ( 0.321 0.000 -1.289) 1.328 36.398 ( 0.532 0.000 2.384) 2.443 36.509 ( -0.319 0.000 -0.733) 0.799 36.512 ( 5.450 0.000 11.131) 12.394 36.524 ( 0.150 0.000 0.037) 0.155 36.612 ( -0.424 0.000 -1.978) 2.023 36.979 ( 4.437 0.000 -10.003) 10.943 38.397 ( -13.143 0.000 3.978) 13.731 38.490 ( -6.567 0.000 -1.513) 6.740 ======================= Grid point 128 (43/80) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 2.442 0.000 20.059) 20.207 1.264 ( 7.949 0.000 11.386) 13.886 1.525 ( -2.402 0.000 -19.761) 19.907 1.588 ( -2.348 0.000 -1.557) 2.818 1.853 ( 1.878 0.000 -2.203) 2.895 1.858 ( -0.209 0.000 11.602) 11.603 1.939 ( -0.388 0.000 -3.347) 3.369 2.055 ( 3.175 0.000 2.954) 4.337 2.390 ( -6.802 0.000 0.351) 6.811 2.466 ( 4.970 0.000 7.636) 9.111 2.515 ( -7.134 0.000 -2.938) 7.715 2.730 ( -2.095 0.000 -4.198) 4.692 3.264 ( 3.972 0.000 4.880) 6.292 3.376 ( 2.250 0.000 -1.224) 2.561 3.574 ( 9.288 0.000 -1.161) 9.360 3.842 ( 0.407 0.000 -10.827) 10.835 3.932 ( 0.066 0.000 0.394) 0.399 3.965 ( -0.611 0.000 -0.953) 1.133 5.017 ( 4.872 0.000 5.201) 7.127 5.127 ( 2.686 0.000 3.103) 4.104 5.199 ( -0.633 0.000 3.714) 3.767 5.292 ( -1.507 0.000 -4.560) 4.803 5.635 ( 7.147 0.000 -1.317) 7.268 5.643 ( -0.280 0.000 -0.921) 0.963 5.671 ( -1.288 0.000 -0.890) 1.566 6.103 ( -8.898 0.000 -16.501) 18.747 6.238 ( 0.822 0.000 3.981) 4.065 6.430 ( -3.473 0.000 -4.799) 5.924 7.639 ( 8.441 0.000 21.390) 22.996 7.949 ( 2.761 0.000 12.144) 12.454 8.175 ( -1.265 0.000 1.934) 2.311 8.351 ( 1.630 0.000 2.946) 3.367 8.480 ( 4.937 0.000 -15.513) 16.280 8.484 ( 1.080 0.000 -2.634) 2.847 8.658 ( -10.767 0.000 -0.069) 10.768 8.704 ( -1.326 0.000 4.799) 4.979 8.840 ( -2.380 0.000 -1.603) 2.870 8.878 ( -4.316 0.000 -7.177) 8.375 8.952 ( 2.470 0.000 -0.135) 2.474 9.065 ( -1.306 0.000 -4.148) 4.349 9.907 ( 3.139 0.000 9.327) 9.841 10.166 ( 7.230 0.000 -5.471) 9.066 10.315 ( 7.120 0.000 4.613) 8.484 10.506 ( 4.853 0.000 -4.320) 6.497 10.528 ( -5.250 0.000 1.867) 5.572 10.856 ( -19.425 0.000 -13.881) 23.875 10.883 ( -4.845 0.000 2.844) 5.618 10.944 ( -3.643 0.000 -0.293) 3.654 11.936 ( 13.910 0.000 7.917) 16.006 12.426 ( 3.248 0.000 -14.595) 14.952 13.795 ( -2.447 0.000 6.316) 6.774 13.930 ( -5.408 0.000 -0.095) 5.408 15.318 ( 6.515 0.000 5.972) 8.838 15.335 ( 6.401 0.000 5.483) 8.428 15.649 ( -1.425 0.000 -7.907) 8.035 15.781 ( -5.550 0.000 -15.950) 16.888 17.118 ( -2.828 0.000 5.175) 5.897 17.173 ( -3.604 0.000 11.426) 11.981 17.233 ( -5.046 0.000 -1.081) 5.160 17.467 ( -8.348 0.000 -4.832) 9.645 18.426 ( 6.113 0.000 1.521) 6.299 18.517 ( 2.707 0.000 -2.694) 3.819 18.734 ( -0.110 0.000 1.270) 1.275 18.756 ( 0.047 0.000 0.251) 0.255 18.762 ( 8.057 0.000 3.518) 8.792 18.895 ( 7.579 0.000 -2.725) 8.054 19.271 ( -4.709 0.000 4.069) 6.224 19.401 ( -5.081 0.000 -2.017) 5.467 20.234 ( 4.645 0.000 1.348) 4.837 20.333 ( 5.345 0.000 -4.086) 6.728 20.703 ( -4.664 0.000 1.364) 4.859 20.750 ( -3.576 0.000 -1.010) 3.716 27.580 ( 0.914 0.000 2.674) 2.826 27.652 ( -1.479 0.000 0.323) 1.514 27.810 ( 1.441 0.000 -0.406) 1.497 27.836 ( 0.387 0.000 -0.679) 0.781 36.414 ( 0.991 0.000 2.421) 2.616 36.492 ( -1.154 0.000 1.832) 2.165 36.536 ( 0.896 0.000 -2.332) 2.498 36.600 ( -0.808 0.000 -2.192) 2.336 36.664 ( 8.889 0.000 10.764) 13.960 37.054 ( 1.617 0.000 -5.448) 5.683 38.141 ( -9.673 0.000 3.848) 10.410 38.318 ( -9.427 0.000 -4.034) 10.254 ======================= Grid point 129 (44/80) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 21.149 0.000 -8.433) 22.768 1.259 ( -19.859 0.000 -19.028) 27.503 1.414 ( 6.364 0.000 5.270) 8.263 1.522 ( -4.138 0.000 1.050) 4.269 1.892 ( 1.834 0.000 -2.023) 2.730 1.923 ( -1.134 0.000 -2.508) 2.752 1.970 ( 10.020 0.000 6.845) 12.135 2.158 ( -1.103 0.000 7.149) 7.233 2.238 ( -1.782 0.000 -3.857) 4.249 2.363 ( -7.627 0.000 -1.845) 7.847 2.574 ( 5.214 0.000 3.206) 6.121 2.669 ( -3.872 0.000 -1.156) 4.041 3.343 ( 3.374 0.000 3.319) 4.733 3.389 ( -0.933 0.000 0.864) 1.271 3.731 ( 5.983 0.000 -5.039) 7.823 3.820 ( -2.692 0.000 -8.323) 8.748 3.937 ( 0.472 0.000 0.709) 0.852 3.950 ( -0.748 0.000 0.256) 0.790 5.112 ( 4.075 0.000 3.780) 5.559 5.175 ( -1.983 0.000 2.649) 3.309 5.190 ( 3.288 0.000 1.189) 3.496 5.252 ( -2.509 0.000 -1.687) 3.023 5.635 ( -0.159 0.000 0.199) 0.254 5.645 ( -1.103 0.000 0.361) 1.161 5.778 ( 6.950 0.000 -2.594) 7.418 5.928 ( -7.862 0.000 -8.515) 11.589 6.278 ( 3.057 0.000 -0.531) 3.103 6.353 ( -3.896 0.000 -3.528) 5.257 7.841 ( 10.300 0.000 19.381) 21.948 7.992 ( -2.031 0.000 12.544) 12.708 8.169 ( 3.814 0.000 4.469) 5.875 8.355 ( -12.144 0.000 2.361) 12.371 8.398 ( 2.933 0.000 1.359) 3.233 8.462 ( -2.768 0.000 -1.438) 3.120 8.634 ( 5.212 0.000 -12.026) 13.107 8.720 ( 2.514 0.000 2.781) 3.748 8.757 ( -6.390 0.000 -9.246) 11.240 8.782 ( -3.128 0.000 -0.204) 3.135 9.012 ( 2.178 0.000 -0.134) 2.182 9.041 ( -1.057 0.000 -1.728) 2.026 10.024 ( 8.599 0.000 4.701) 9.801 10.208 ( -5.661 0.000 1.106) 5.768 10.455 ( 0.714 0.000 -12.578) 12.599 10.471 ( 7.388 0.000 3.141) 8.028 10.559 ( -8.992 0.000 -13.645) 16.341 10.570 ( -0.532 0.000 -1.512) 1.603 10.805 ( -0.951 0.000 2.568) 2.739 10.857 ( -4.385 0.000 -0.003) 4.385 12.209 ( 12.000 0.000 3.786) 12.583 12.399 ( -5.785 0.000 -4.624) 7.406 13.772 ( 1.190 0.000 3.065) 3.288 13.835 ( -4.205 0.000 0.545) 4.240 15.472 ( 8.196 0.000 -0.749) 8.230 15.483 ( 7.086 0.000 0.985) 7.154 15.599 ( -3.873 0.000 -3.720) 5.370 15.641 ( -7.860 0.000 -8.675) 11.706 17.093 ( 0.543 0.000 2.728) 2.781 17.139 ( -3.697 0.000 0.311) 3.710 17.160 ( 2.732 0.000 5.315) 5.976 17.282 ( -8.453 0.000 -1.170) 8.533 18.540 ( 4.294 0.000 0.488) 4.321 18.571 ( 1.503 0.000 -0.822) 1.714 18.720 ( -0.566 0.000 1.727) 1.817 18.735 ( -1.635 0.000 1.089) 1.965 18.928 ( 7.620 0.000 2.878) 8.146 19.019 ( 1.701 0.000 -1.097) 2.024 19.190 ( -0.596 0.000 2.389) 2.462 19.280 ( -6.378 0.000 -1.527) 6.558 20.337 ( 4.889 0.000 1.281) 5.054 20.398 ( 0.053 0.000 -1.458) 1.459 20.635 ( -0.884 0.000 -0.191) 0.904 20.673 ( -3.541 0.000 -1.650) 3.907 27.600 ( 1.037 0.000 1.871) 2.140 27.624 ( -1.256 0.000 1.026) 1.622 27.832 ( 0.719 0.000 -0.136) 0.732 27.840 ( -0.039 0.000 -0.262) 0.264 36.438 ( 1.301 0.000 2.415) 2.744 36.466 ( -1.386 0.000 2.285) 2.672 36.557 ( 1.120 0.000 -2.538) 2.774 36.580 ( -1.069 0.000 -2.417) 2.643 36.856 ( 9.273 0.000 8.783) 12.772 37.015 ( -5.382 0.000 3.189) 6.256 38.045 ( 0.445 0.000 -2.327) 2.370 38.135 ( -7.496 0.000 -5.236) 9.143 ======================= Grid point 133 (45/80) ======================= q-point: ( 0.00 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 0.000 3.770 17.588) 17.987 1.064 ( 0.000 5.090 15.097) 15.932 1.454 ( 0.000 1.722 -1.627) 2.369 1.675 ( 0.000 2.577 -6.941) 7.404 1.741 ( 0.000 5.541 11.437) 12.708 1.745 ( 0.000 -2.925 -0.087) 2.927 2.052 ( 0.000 9.024 2.362) 9.328 2.312 ( 0.000 8.028 -3.214) 8.647 2.541 ( 0.000 1.633 3.800) 4.136 2.623 ( 0.000 22.506 8.891) 24.198 2.699 ( 0.000 -1.100 -4.000) 4.149 2.915 ( 0.000 11.873 -4.653) 12.752 3.144 ( 0.000 -1.382 5.709) 5.874 3.148 ( 0.000 -1.160 3.502) 3.689 3.297 ( 0.000 0.401 6.034) 6.048 3.749 ( 0.000 -3.558 -11.323) 11.869 4.033 ( 0.000 7.053 -1.730) 7.262 4.129 ( 0.000 12.575 -5.316) 13.652 4.844 ( 0.000 -0.729 8.896) 8.926 5.181 ( 0.000 -4.843 17.258) 17.924 5.244 ( 0.000 12.029 1.272) 12.096 5.312 ( 0.000 1.151 -10.826) 10.887 5.483 ( 0.000 7.110 -12.841) 14.678 5.678 ( 0.000 -1.885 -4.631) 5.000 5.754 ( 0.000 9.943 1.848) 10.113 6.279 ( 0.000 3.660 7.072) 7.963 6.379 ( 0.000 2.999 -24.652) 24.833 6.527 ( 0.000 1.149 -6.238) 6.343 7.403 ( 0.000 -6.661 21.421) 22.433 7.781 ( 0.000 -12.442 9.328) 15.550 8.076 ( 0.000 -5.584 -3.937) 6.832 8.124 ( 0.000 -9.239 -9.132) 12.990 8.411 ( 0.000 -0.251 -0.601) 0.651 8.479 ( 0.000 -2.690 -2.021) 3.365 8.687 ( 0.000 -4.075 11.728) 12.415 8.845 ( 0.000 4.849 3.617) 6.050 8.885 ( 0.000 -1.159 -7.514) 7.603 8.950 ( 0.000 -0.024 -1.463) 1.463 8.958 ( 0.000 -4.188 -1.596) 4.482 9.264 ( 0.000 9.123 -11.690) 14.828 9.758 ( 0.000 -8.460 4.504) 9.585 9.780 ( 0.000 -6.813 5.495) 8.753 10.208 ( 0.000 4.862 4.225) 6.442 10.404 ( 0.000 0.130 -3.281) 3.283 10.531 ( 0.000 -8.566 16.704) 18.772 10.996 ( 0.000 -0.462 -2.916) 2.952 11.102 ( 0.000 5.925 4.363) 7.358 11.499 ( 0.000 -11.279 -7.980) 13.817 11.614 ( 0.000 3.890 -0.311) 3.902 12.048 ( 0.000 -1.451 -17.105) 17.166 13.800 ( 0.000 -1.615 10.946) 11.065 14.014 ( 0.000 -10.496 1.377) 10.586 15.135 ( 0.000 -1.759 8.916) 9.088 15.430 ( 0.000 16.616 12.177) 20.601 15.634 ( 0.000 -2.602 -12.705) 12.968 16.074 ( 0.000 14.514 -19.322) 24.166 17.027 ( 0.000 -15.215 9.734) 18.062 17.216 ( 0.000 -7.091 -0.582) 7.115 17.393 ( 0.000 -0.952 6.909) 6.974 17.699 ( 0.000 6.746 -9.617) 11.747 18.325 ( 0.000 0.446 3.130) 3.162 18.478 ( 0.000 -1.053 -3.842) 3.984 18.634 ( 0.000 4.647 1.348) 4.838 18.666 ( 0.000 -0.270 -0.203) 0.337 18.689 ( 0.000 3.131 2.901) 4.268 18.799 ( 0.000 5.376 -2.211) 5.813 19.344 ( 0.000 -2.966 4.955) 5.775 19.508 ( 0.000 -0.459 -2.469) 2.511 20.127 ( 0.000 -0.282 0.269) 0.390 20.137 ( 0.000 -0.447 -0.180) 0.482 20.776 ( 0.000 -4.271 1.719) 4.604 20.805 ( 0.000 -2.316 -0.242) 2.328 27.555 ( 0.000 0.344 3.630) 3.647 27.719 ( 0.000 0.025 2.898) 2.899 27.727 ( 0.000 -0.870 -4.171) 4.261 27.817 ( 0.000 -0.695 -1.572) 1.719 36.365 ( 0.000 -3.994 6.157) 7.339 36.401 ( 0.000 -0.223 1.562) 1.578 36.524 ( 0.000 0.867 4.326) 4.412 36.608 ( 0.000 3.838 4.114) 5.626 36.793 ( 0.000 12.879 -9.899) 16.244 37.036 ( 0.000 9.387 -12.154) 15.357 38.559 ( 0.000 0.211 2.623) 2.631 38.748 ( 0.000 13.929 -9.009) 16.588 ======================= Grid point 134 (46/80) ======================= q-point: ( 0.14 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -10.151 9.623 19.250) 23.795 1.244 ( 7.451 7.176 13.687) 17.156 1.445 ( 1.407 -0.471 -7.426) 7.573 1.685 ( 0.650 4.582 -1.998) 5.041 1.735 ( 0.243 -2.465 0.749) 2.587 1.784 ( 2.370 0.528 4.594) 5.196 2.082 ( 2.724 9.805 3.599) 10.794 2.244 ( -7.359 6.873 -2.847) 10.465 2.492 ( -3.367 0.548 1.665) 3.796 2.628 ( -1.739 10.717 2.181) 11.073 2.660 ( -0.972 11.622 2.659) 11.962 2.910 ( -0.391 12.508 -4.258) 13.219 3.175 ( 2.409 -1.462 3.976) 4.873 3.234 ( 5.259 -4.256 0.977) 6.836 3.366 ( 7.266 0.515 5.812) 9.319 3.770 ( 1.682 -3.686 -10.575) 11.324 4.030 ( -0.231 7.124 -1.057) 7.205 4.124 ( -0.518 12.160 -4.931) 13.132 4.871 ( 2.547 -0.857 8.346) 8.768 5.156 ( -1.710 -2.546 9.395) 9.883 5.268 ( 2.541 11.782 2.795) 12.373 5.335 ( 1.473 0.167 -4.763) 4.988 5.530 ( 3.809 6.257 -12.503) 14.490 5.661 ( -1.592 -2.539 -4.259) 5.207 5.766 ( 1.028 9.677 2.056) 9.947 6.275 ( -0.671 3.508 4.711) 5.911 6.312 ( -5.669 3.781 -19.576) 20.728 6.504 ( -1.999 1.411 -5.762) 6.259 7.421 ( 2.064 -8.222 21.288) 22.913 7.798 ( 1.628 -10.585 10.757) 15.179 8.089 ( 0.849 -5.891 -2.813) 6.583 8.182 ( 4.654 -8.647 -8.403) 12.925 8.419 ( 0.445 -1.246 -2.978) 3.259 8.469 ( 0.354 -1.511 -1.065) 1.882 8.711 ( 1.733 -4.471 7.381) 8.802 8.785 ( -3.858 2.374 0.134) 4.532 8.818 ( -6.599 -3.428 -2.634) 7.888 8.942 ( 1.444 0.725 -0.006) 1.616 9.025 ( 2.902 0.874 -2.835) 4.150 9.186 ( -6.313 7.502 -9.296) 13.511 9.768 ( 0.936 -8.135 8.155) 11.557 9.866 ( 6.603 -9.403 -0.675) 11.509 10.257 ( 4.535 3.866 3.095) 6.715 10.421 ( 1.161 -2.516 -1.693) 3.248 10.514 ( -1.098 -4.892 10.013) 11.198 10.953 ( -4.583 -1.959 -3.877) 6.315 11.072 ( -2.789 5.637 2.665) 6.831 11.268 ( -16.742 -3.354 -8.425) 19.040 11.715 ( 10.573 3.880 6.185) 12.849 12.250 ( 13.017 -2.145 -18.106) 22.403 13.773 ( -2.873 -4.276 10.058) 11.300 13.951 ( -5.112 -8.882 1.634) 10.378 15.187 ( 5.086 -0.301 7.408) 8.991 15.439 ( 1.170 16.216 10.647) 19.434 15.633 ( -0.043 -1.732 -11.710) 11.837 16.036 ( -3.556 13.624 -18.152) 22.973 17.023 ( -0.314 -12.336 9.799) 15.758 17.207 ( -1.139 -3.443 0.403) 3.649 17.390 ( -0.724 -3.469 4.439) 5.680 17.616 ( -7.806 6.478 -6.455) 12.023 18.324 ( 1.479 -0.065 2.979) 3.326 18.475 ( -0.155 -0.869 -4.044) 4.139 18.646 ( 1.232 1.692 2.083) 2.952 18.680 ( 2.473 -0.572 0.156) 2.543 18.754 ( 3.909 2.845 1.890) 5.191 18.845 ( 3.862 5.117 -2.262) 6.798 19.319 ( -2.312 -2.628 4.901) 6.023 19.477 ( -2.858 -0.608 -2.222) 3.671 20.154 ( 2.620 -0.293 0.615) 2.707 20.198 ( 5.224 -1.082 -1.935) 5.676 20.742 ( -3.093 -3.811 1.942) 5.278 20.782 ( -2.162 -2.383 -0.484) 3.254 27.562 ( 0.641 0.128 3.270) 3.335 27.683 ( -1.778 -0.160 -0.209) 1.797 27.765 ( 1.923 -0.776 -0.763) 2.210 27.819 ( 0.243 -0.773 -1.221) 1.465 36.401 ( 3.024 -3.851 4.724) 6.804 36.411 ( 1.040 0.062 1.810) 2.088 36.536 ( 0.877 1.923 3.984) 4.510 36.630 ( 1.904 3.934 4.962) 6.612 36.785 ( -0.414 12.735 -8.528) 15.333 37.065 ( 2.644 7.677 -11.386) 13.984 38.480 ( -7.404 -0.060 1.202) 7.501 38.561 ( -15.491 12.399 -3.281) 20.112 ======================= Grid point 135 (47/80) ======================= q-point: ( 0.29 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 4.280 17.771 11.463) 21.576 1.376 ( 5.531 6.964 9.271) 12.846 1.474 ( -1.084 -0.133 -13.964) 14.006 1.693 ( -1.529 3.797 -0.452) 4.118 1.762 ( 3.700 -0.680 -1.308) 3.983 1.826 ( 1.570 -2.728 0.529) 3.192 2.051 ( -7.261 6.181 1.288) 9.622 2.169 ( 4.150 8.162 3.106) 9.669 2.395 ( -6.726 0.585 0.495) 6.770 2.525 ( -5.744 1.784 -1.497) 6.198 2.709 ( 3.589 20.412 5.581) 21.463 2.897 ( -1.090 14.024 -3.254) 14.438 3.234 ( 3.041 -2.412 3.966) 5.549 3.305 ( 1.958 -5.385 0.146) 5.731 3.547 ( 8.633 -1.518 0.464) 8.778 3.796 ( 0.409 -3.748 -8.806) 9.579 4.031 ( 0.514 7.672 -0.128) 7.690 4.108 ( -1.038 11.065 -3.747) 11.729 4.940 ( 3.935 -1.012 7.073) 8.157 5.127 ( -1.288 -1.332 4.291) 4.674 5.334 ( 3.475 13.135 1.515) 13.670 5.368 ( 1.849 0.377 -0.139) 1.893 5.597 ( 1.758 5.231 -9.234) 10.758 5.620 ( -2.040 -4.331 -4.302) 6.436 5.795 ( 2.061 8.173 2.497) 8.790 6.146 ( -8.482 3.534 -12.833) 15.784 6.289 ( 1.052 4.886 2.854) 5.755 6.453 ( -2.815 2.246 -4.642) 5.875 7.502 ( 5.933 -11.648 20.254) 24.106 7.844 ( 2.228 -9.903 10.379) 14.517 8.087 ( -1.000 -7.061 1.257) 7.241 8.268 ( 3.075 -6.505 -7.184) 10.167 8.421 ( 0.549 -1.865 0.012) 1.944 8.524 ( 3.540 -0.744 -1.307) 3.846 8.629 ( -9.777 -1.916 -0.084) 9.964 8.729 ( -1.199 -0.925 -6.807) 6.973 8.753 ( 0.788 -1.173 4.839) 5.041 8.980 ( 2.588 -0.181 0.680) 2.682 9.031 ( -6.568 7.802 -4.432) 11.119 9.080 ( 0.609 3.170 -5.362) 6.258 9.801 ( 2.778 -8.882 8.714) 12.750 9.992 ( 4.854 -12.450 -1.934) 13.502 10.368 ( 4.360 -3.071 1.115) 5.448 10.420 ( -0.590 -4.736 -2.977) 5.625 10.515 ( 0.835 1.123 -0.542) 1.501 10.802 ( -8.240 -1.286 -7.818) 11.431 10.984 ( -10.058 5.214 -0.606) 11.345 10.993 ( -4.763 4.302 0.295) 6.425 11.986 ( 14.590 4.390 7.557) 17.007 12.460 ( 6.160 2.747 -13.968) 15.511 13.687 ( -4.215 -9.148 8.599) 13.244 13.848 ( -4.775 -6.664 0.547) 8.216 15.333 ( 8.450 1.377 4.113) 9.498 15.491 ( 4.061 14.381 6.161) 16.164 15.630 ( -0.526 -0.070 -8.614) 8.630 15.935 ( -6.158 12.190 -14.493) 19.914 17.021 ( 0.432 -8.256 8.393) 11.781 17.180 ( -0.839 1.972 1.101) 2.409 17.337 ( -4.890 -5.478 0.771) 7.383 17.419 ( -9.827 7.022 -2.041) 12.249 18.401 ( 5.131 -1.790 1.453) 5.625 18.487 ( 1.484 -1.816 -2.716) 3.588 18.689 ( 2.023 -1.739 2.140) 3.420 18.713 ( 0.434 -1.349 0.878) 1.667 18.842 ( 4.700 2.950 2.085) 5.928 18.938 ( 4.959 2.976 -2.345) 6.241 19.255 ( -3.609 -1.366 4.683) 6.068 19.398 ( -4.766 -0.436 -1.901) 5.149 20.230 ( 4.657 -0.293 1.229) 4.826 20.316 ( 5.596 -1.461 -3.375) 6.696 20.661 ( -4.451 -3.261 2.069) 5.893 20.720 ( -3.764 -2.586 -1.068) 4.690 27.578 ( 0.882 -0.075 2.528) 2.678 27.650 ( -1.476 -0.092 0.089) 1.482 27.800 ( 1.375 -0.978 -0.289) 1.712 27.825 ( 0.293 -0.946 -0.613) 1.165 36.437 ( 1.577 1.567 1.865) 2.902 36.472 ( 3.094 -2.850 1.732) 4.549 36.549 ( 0.281 3.328 2.915) 4.433 36.658 ( -0.261 3.653 1.664) 4.023 36.815 ( 4.650 11.595 -0.384) 12.499 37.122 ( 1.977 6.391 -7.109) 9.761 38.219 ( -14.080 6.335 1.263) 15.491 38.301 ( -10.310 -0.854 -2.122) 10.561 ======================= Grid point 136 (48/80) ======================= q-point: ( 0.43 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 15.584 13.650 -3.856) 21.072 1.297 ( -13.058 5.066 -11.074) 17.855 1.514 ( 5.067 6.827 2.611) 8.893 1.614 ( -4.769 5.899 0.365) 7.594 1.838 ( 1.762 -1.808 -3.137) 4.027 1.848 ( 0.444 -3.511 -1.338) 3.783 2.038 ( 6.442 1.845 3.532) 7.575 2.217 ( -8.668 -0.562 -1.657) 8.843 2.278 ( 4.938 8.180 4.429) 10.531 2.402 ( -6.276 4.603 0.633) 7.809 2.789 ( 3.912 18.061 2.015) 18.590 2.859 ( -2.689 15.990 -1.209) 16.259 3.290 ( 2.236 -4.183 2.549) 5.384 3.319 ( -0.480 -5.401 1.006) 5.515 3.695 ( 5.599 -2.611 -3.584) 7.142 3.777 ( -2.417 -3.362 -6.460) 7.673 4.051 ( 1.361 8.738 -0.405) 8.853 4.082 ( -1.453 9.865 -1.970) 10.164 5.023 ( 3.939 -0.913 5.454) 6.789 5.091 ( -2.457 -0.868 3.759) 4.574 5.393 ( 1.903 9.630 0.616) 9.836 5.403 ( 0.988 5.645 1.253) 5.866 5.585 ( -0.413 -2.476 -3.852) 4.598 5.601 ( -1.270 1.857 -6.112) 6.513 5.863 ( 4.598 5.606 -0.242) 7.255 5.983 ( -7.052 4.165 -5.810) 10.042 6.329 ( 2.699 4.672 -0.379) 5.409 6.391 ( -3.162 3.560 -3.048) 5.654 7.656 ( 8.551 -15.012 16.681) 24.016 7.818 ( -5.809 -15.244 10.731) 19.526 8.123 ( 6.025 -3.780 3.985) 8.153 8.273 ( -5.079 -4.635 -2.283) 7.245 8.408 ( -0.056 0.229 1.831) 1.846 8.462 ( -4.756 -0.970 1.368) 5.044 8.621 ( 5.374 -2.036 -1.728) 6.001 8.701 ( -2.089 -0.355 -3.199) 3.837 8.784 ( 2.495 0.944 -2.488) 3.648 8.880 ( -6.732 4.805 -4.118) 9.239 9.046 ( 3.008 2.199 -0.885) 3.830 9.088 ( -0.775 5.129 -2.489) 5.753 9.902 ( 6.907 -10.372 5.306) 13.544 10.026 ( -2.809 -13.206 1.839) 13.626 10.361 ( -0.966 -7.705 -7.496) 10.793 10.395 ( -3.672 -8.707 -10.660) 14.246 10.592 ( 7.247 7.145 0.135) 10.178 10.722 ( -2.604 7.039 -5.058) 9.050 10.831 ( -3.020 2.351 2.247) 4.438 10.887 ( -5.231 2.777 -0.614) 5.954 12.275 ( 12.730 5.941 4.693) 14.811 12.471 ( -5.193 6.461 -3.734) 9.091 13.659 ( 1.991 -9.905 4.084) 10.898 13.744 ( -5.225 -7.941 0.462) 9.517 15.493 ( 6.343 1.648 1.158) 6.655 15.580 ( -0.617 3.366 -1.767) 3.851 15.630 ( 5.390 10.222 -3.082) 11.960 15.789 ( -7.887 11.665 -8.619) 16.510 17.060 ( 3.908 -6.103 4.832) 8.710 17.185 ( -5.746 -8.312 -0.666) 10.127 17.194 ( -0.159 7.825 1.770) 8.025 17.268 ( -5.175 7.521 -0.804) 9.165 18.497 ( 3.411 -3.139 0.281) 4.644 18.521 ( 0.960 -3.396 -0.925) 3.648 18.705 ( -0.107 -1.216 1.746) 2.131 18.710 ( -0.380 -1.515 1.612) 2.245 18.945 ( 5.045 0.714 2.306) 5.593 19.011 ( 0.291 -0.712 -0.467) 0.900 19.208 ( 0.770 1.283 2.341) 2.778 19.289 ( -5.474 0.604 -1.123) 5.621 20.334 ( 4.971 -0.217 1.202) 5.119 20.394 ( 0.628 -0.436 -1.503) 1.687 20.591 ( -0.937 -3.601 0.479) 3.751 20.636 ( -3.993 -3.119 -1.473) 5.276 27.598 ( 1.063 -0.082 1.674) 1.985 27.622 ( -1.260 -0.069 0.807) 1.498 27.821 ( 0.689 -1.067 -0.095) 1.274 27.828 ( -0.064 -1.070 -0.210) 1.092 36.472 ( 1.790 2.743 2.028) 3.852 36.501 ( -0.570 2.308 1.840) 3.007 36.569 ( 2.210 1.243 -0.312) 2.555 36.622 ( -2.575 2.620 -1.474) 3.958 36.962 ( 8.322 9.740 5.014) 13.757 37.104 ( -4.316 8.446 0.969) 9.534 38.042 ( -2.283 -0.266 -2.174) 3.163 38.108 ( -7.521 -2.330 -4.189) 8.919 ======================= Grid point 140 (49/80) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 0.000 6.285 7.228) 9.578 1.198 ( 0.000 8.625 5.752) 10.367 1.474 ( 0.000 1.761 -0.041) 1.762 1.657 ( 0.000 -1.137 -7.237) 7.326 1.789 ( 0.000 3.580 1.638) 3.937 1.819 ( 0.000 1.638 3.744) 4.086 2.271 ( 0.000 11.161 7.386) 13.384 2.481 ( 0.000 6.944 -1.395) 7.083 2.538 ( 0.000 -0.642 1.254) 1.409 2.672 ( 0.000 -0.979 -3.227) 3.372 3.002 ( 0.000 0.666 0.263) 0.716 3.043 ( 0.000 -3.809 -0.351) 3.825 3.196 ( 0.000 8.509 1.650) 8.667 3.308 ( 0.000 20.563 1.963) 20.657 3.389 ( 0.000 8.483 8.186) 11.789 3.680 ( 0.000 -1.174 -6.304) 6.413 4.176 ( 0.000 6.558 0.980) 6.631 4.399 ( 0.000 10.184 -7.719) 12.779 4.860 ( 0.000 1.466 10.931) 11.029 5.205 ( 0.000 9.632 14.710) 17.583 5.353 ( 0.000 0.147 -8.590) 8.592 5.504 ( 0.000 11.778 -1.855) 11.923 5.582 ( 0.000 2.717 -11.201) 11.526 5.759 ( 0.000 11.468 -7.909) 13.931 5.972 ( 0.000 9.600 3.428) 10.193 6.425 ( 0.000 10.989 3.803) 11.628 6.456 ( 0.000 3.516 -16.174) 16.552 6.587 ( 0.000 5.601 -6.284) 8.418 7.216 ( 0.000 -10.335 17.301) 20.153 7.510 ( 0.000 -13.505 7.759) 15.575 7.923 ( 0.000 -8.787 -5.946) 10.610 7.995 ( 0.000 -2.326 -6.240) 6.659 8.267 ( 0.000 -13.809 0.684) 13.826 8.362 ( 0.000 -3.168 -1.565) 3.534 8.501 ( 0.000 -14.462 6.147) 15.714 8.675 ( 0.000 -17.586 -6.863) 18.878 8.908 ( 0.000 -1.754 5.819) 6.077 8.910 ( 0.000 -1.991 -2.907) 3.523 9.067 ( 0.000 10.471 -0.756) 10.498 9.368 ( 0.000 0.100 -7.983) 7.984 9.568 ( 0.000 -7.574 5.249) 9.215 9.627 ( 0.000 -6.508 3.130) 7.222 10.218 ( 0.000 -10.901 11.630) 15.940 10.321 ( 0.000 4.057 1.686) 4.393 10.578 ( 0.000 7.321 1.412) 7.456 10.968 ( 0.000 -3.977 -9.231) 10.051 11.216 ( 0.000 4.933 4.981) 7.010 11.300 ( 0.000 -3.443 3.625) 4.999 11.703 ( 0.000 3.660 -0.211) 3.666 11.998 ( 0.000 -3.332 -13.887) 14.281 13.763 ( 0.000 -1.567 7.459) 7.622 13.809 ( 0.000 -7.221 5.088) 8.834 15.181 ( 0.000 5.747 3.899) 6.945 15.607 ( 0.000 -0.147 -14.086) 14.087 15.881 ( 0.000 23.964 9.899) 25.928 16.417 ( 0.000 15.122 -14.866) 21.205 16.767 ( 0.000 -9.436 8.101) 12.436 16.956 ( 0.000 -11.723 -2.081) 11.906 17.434 ( 0.000 0.818 5.841) 5.898 17.729 ( 0.000 -2.810 -9.104) 9.528 18.325 ( 0.000 -0.519 3.134) 3.177 18.451 ( 0.000 -1.649 -2.944) 3.374 18.678 ( 0.000 1.099 1.415) 1.792 18.681 ( 0.000 1.260 1.978) 2.345 18.823 ( 0.000 7.223 1.625) 7.403 18.910 ( 0.000 4.717 -2.048) 5.143 19.274 ( 0.000 -2.916 7.298) 7.859 19.479 ( 0.000 -2.394 -1.562) 2.859 20.122 ( 0.000 -0.118 0.097) 0.153 20.126 ( 0.000 -0.463 -0.066) 0.468 20.699 ( 0.000 -2.677 1.946) 3.310 20.747 ( 0.000 -2.854 -0.589) 2.914 27.567 ( 0.000 0.868 2.777) 2.910 27.702 ( 0.000 -1.493 -3.295) 3.618 27.721 ( 0.000 0.225 2.144) 2.156 27.797 ( 0.000 -1.148 -1.323) 1.752 36.296 ( 0.000 -2.532 4.401) 5.078 36.365 ( 0.000 -2.656 0.220) 2.665 36.573 ( 0.000 3.112 8.173) 8.745 36.672 ( 0.000 2.046 7.978) 8.236 37.031 ( 0.000 9.501 -13.999) 16.918 37.245 ( 0.000 8.632 -17.470) 19.486 38.596 ( 0.000 3.926 8.658) 9.506 38.987 ( 0.000 6.832 -12.165) 13.952 ======================= Grid point 141 (50/80) ======================= q-point: ( 0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -2.074 13.219 6.641) 14.938 1.347 ( 7.597 3.254 3.064) 8.814 1.475 ( 1.350 3.587 -1.461) 4.102 1.677 ( 1.364 -1.344 -4.765) 5.135 1.782 ( -0.489 3.312 2.234) 4.025 1.829 ( 0.837 2.009 2.343) 3.197 2.299 ( 2.232 10.372 5.771) 12.078 2.369 ( -9.462 4.003 -1.060) 10.328 2.511 ( -3.111 0.983 0.257) 3.272 2.643 ( -2.103 1.423 -1.692) 3.051 3.014 ( 1.162 0.796 0.613) 1.536 3.083 ( 2.698 -3.545 -1.480) 4.694 3.217 ( 2.080 8.464 2.833) 9.165 3.308 ( -0.124 18.224 3.090) 18.484 3.446 ( 5.073 7.960 4.325) 10.383 3.694 ( 1.087 -2.149 -6.338) 6.780 4.179 ( 0.339 6.847 0.807) 6.903 4.379 ( -1.890 9.693 -7.190) 12.216 4.894 ( 3.098 1.317 10.130) 10.674 5.205 ( -0.007 9.455 12.536) 15.702 5.347 ( -0.207 0.570 -7.101) 7.127 5.539 ( 3.027 9.978 -2.902) 10.823 5.595 ( 0.581 3.837 -8.871) 9.683 5.755 ( 0.234 11.719 -7.240) 13.777 5.989 ( 1.141 10.514 2.530) 10.874 6.365 ( -5.535 4.045 -7.940) 10.490 6.444 ( -0.668 9.577 -2.464) 9.912 6.570 ( -1.491 5.738 -5.486) 8.077 7.198 ( -1.015 -11.963 17.925) 21.574 7.535 ( 1.692 -14.365 7.176) 16.146 7.926 ( -0.498 -9.123 -3.087) 9.644 8.058 ( 5.662 -2.540 -6.990) 9.347 8.270 ( 1.189 -11.003 1.459) 11.162 8.409 ( 3.213 -4.196 -1.766) 5.572 8.531 ( 3.296 -11.791 2.115) 12.425 8.637 ( -3.070 -14.496 -5.037) 15.650 8.848 ( -4.716 -0.148 -0.555) 4.751 8.910 ( 0.355 -1.986 5.930) 6.264 9.117 ( 3.433 6.936 -3.183) 8.369 9.294 ( -6.048 2.172 -5.368) 8.373 9.589 ( 1.170 -7.315 5.509) 9.232 9.655 ( 2.614 -9.116 0.231) 9.486 10.197 ( -1.216 -9.576 8.841) 13.090 10.332 ( -0.293 -1.935 -0.252) 1.973 10.586 ( 0.982 7.425 0.727) 7.525 10.899 ( -5.466 -2.685 -7.945) 10.010 11.186 ( -3.038 4.922 3.599) 6.812 11.235 ( -5.584 1.365 2.554) 6.291 11.806 ( 10.363 4.106 2.653) 11.458 12.182 ( 14.960 -4.364 -13.369) 20.533 13.673 ( -7.645 -4.042 9.255) 12.666 13.787 ( -2.706 -5.642 2.914) 6.903 15.247 ( 6.101 5.833 3.336) 9.076 15.626 ( 1.634 0.864 -12.607) 12.742 15.870 ( -0.666 22.600 8.301) 24.085 16.351 ( -5.615 13.232 -13.263) 19.558 16.806 ( 2.958 -7.453 6.142) 10.101 16.963 ( 0.555 -12.534 -1.799) 12.675 17.419 ( -1.386 1.580 5.409) 5.803 17.677 ( -5.092 -1.217 -7.288) 8.974 18.327 ( 0.958 0.236 2.960) 3.120 18.455 ( 0.383 -1.093 -3.086) 3.296 18.663 ( 0.112 0.692 1.987) 2.107 18.699 ( 0.202 1.176 0.534) 1.308 18.843 ( 2.013 5.215 2.464) 6.109 18.942 ( 2.482 3.880 -2.003) 5.023 19.258 ( -1.448 -2.554 6.924) 7.521 19.448 ( -2.796 -2.259 -1.416) 3.863 20.148 ( 2.579 -0.242 0.461) 2.631 20.174 ( 4.174 -1.033 -0.845) 4.382 20.672 ( -2.607 -2.521 1.957) 4.121 20.723 ( -2.281 -2.899 -0.708) 3.756 27.572 ( 0.432 0.835 2.550) 2.717 27.679 ( -1.365 -0.222 -1.282) 1.886 27.744 ( 1.398 -1.076 0.331) 1.795 27.797 ( 0.037 -1.283 -1.047) 1.657 36.331 ( 3.237 -2.509 3.887) 5.646 36.393 ( 2.467 -1.896 -0.011) 3.112 36.594 ( 1.743 3.176 7.493) 8.323 36.696 ( 2.007 2.097 7.921) 8.436 37.024 ( -0.245 9.653 -12.562) 15.845 37.252 ( 0.831 8.144 -16.082) 18.046 38.503 ( -8.667 2.963 7.047) 11.557 38.797 ( -16.885 7.780 -8.221) 20.328 ======================= Grid point 142 (51/80) ======================= q-point: ( 0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 5.677 16.862 4.208) 18.283 1.468 ( 3.182 3.010 -0.823) 4.456 1.545 ( 4.720 5.168 -3.794) 7.962 1.707 ( 1.417 -0.336 0.555) 1.558 1.772 ( -0.283 1.205 -0.619) 1.384 1.861 ( 2.584 3.096 0.320) 4.045 2.146 ( -10.793 3.388 0.486) 11.323 2.322 ( -2.430 3.616 -3.056) 5.321 2.436 ( -1.555 5.139 5.805) 7.907 2.600 ( -2.358 5.032 0.652) 5.595 3.048 ( 2.088 0.679 1.240) 2.522 3.124 ( 1.101 -3.206 -1.703) 3.793 3.267 ( 2.269 9.784 3.003) 10.483 3.305 ( -0.002 16.028 2.688) 16.252 3.565 ( 5.767 4.457 -0.317) 7.296 3.713 ( 0.563 -3.152 -5.846) 6.665 4.193 ( 1.148 7.145 -0.264) 7.241 4.328 ( -2.817 8.510 -5.957) 10.763 4.978 ( 4.859 1.033 8.608) 9.939 5.202 ( -0.360 8.925 9.200) 12.823 5.354 ( 0.922 0.135 -5.078) 5.162 5.541 ( -3.724 0.520 -8.203) 9.023 5.646 ( 4.900 15.675 -0.459) 16.429 5.787 ( 2.533 9.854 -7.278) 12.509 5.995 ( -0.886 11.106 1.778) 11.282 6.221 ( -7.861 2.873 -7.609) 11.311 6.444 ( 0.865 9.859 1.202) 9.970 6.536 ( -1.526 6.366 -3.588) 7.465 7.206 ( 2.214 -15.180 17.131) 22.996 7.535 ( -2.657 -18.344 5.182) 19.246 7.924 ( 1.715 -7.507 3.195) 8.337 8.169 ( 3.502 -3.904 -7.703) 9.319 8.334 ( 4.406 -8.486 2.339) 9.843 8.441 ( -0.019 -5.435 0.659) 5.475 8.562 ( -1.645 -5.928 -1.681) 6.378 8.646 ( 4.168 -5.226 -5.209) 8.475 8.748 ( -4.038 -0.933 4.941) 6.449 8.944 ( 3.745 -1.991 2.047) 4.710 9.126 ( -6.259 2.228 -4.627) 8.096 9.204 ( 0.993 6.125 -3.923) 7.341 9.608 ( 1.170 -7.608 5.998) 9.758 9.722 ( 3.334 -11.619 -1.110) 12.139 10.177 ( -1.050 -10.474 2.943) 10.930 10.275 ( -5.017 -9.890 -5.367) 12.321 10.631 ( 3.653 7.536 -0.255) 8.378 10.812 ( -1.666 1.892 -4.941) 5.547 11.081 ( -7.443 4.565 1.302) 8.828 11.105 ( -6.403 5.175 0.590) 8.254 12.095 ( 16.482 5.390 6.667) 18.579 12.504 ( 14.065 0.327 -11.297) 18.043 13.491 ( -8.700 -7.295 11.049) 15.843 13.695 ( -6.196 -7.031 0.395) 9.380 15.406 ( 8.499 5.591 1.910) 10.351 15.658 ( 0.953 2.938 -8.313) 8.868 15.872 ( 1.325 19.104 3.421) 19.454 16.216 ( -7.092 11.855 -11.453) 17.945 16.861 ( 2.185 -5.439 4.749) 7.543 16.973 ( 0.158 -13.455 -1.044) 13.496 17.380 ( -2.201 3.734 3.285) 5.438 17.540 ( -7.217 2.130 -4.119) 8.578 18.379 ( 3.752 0.120 1.667) 4.107 18.468 ( 0.883 -0.047 -2.516) 2.667 18.674 ( 0.554 -0.225 1.689) 1.791 18.695 ( -0.420 -0.193 0.833) 0.952 18.896 ( 2.845 2.686 2.830) 4.829 18.990 ( 1.777 1.877 -1.353) 2.917 19.224 ( -1.395 -1.337 5.565) 5.891 19.375 ( -4.075 -1.841 -1.155) 4.618 20.224 ( 4.661 -0.279 0.957) 4.767 20.280 ( 5.657 -1.806 -1.789) 6.202 20.598 ( -4.421 -2.348 1.962) 5.376 20.656 ( -4.118 -3.088 -0.983) 5.240 27.584 ( 0.805 0.796 1.959) 2.263 27.652 ( -1.277 0.388 -0.498) 1.424 27.771 ( 1.116 -1.709 0.094) 2.043 27.798 ( 0.038 -1.589 -0.530) 1.676 36.418 ( 4.926 -1.957 2.444) 5.837 36.457 ( 3.608 -0.014 -0.049) 3.608 36.624 ( 0.575 3.246 5.044) 6.026 36.719 ( -0.806 1.915 4.215) 4.699 37.061 ( 4.867 10.708 -5.621) 13.036 37.291 ( 3.034 8.068 -11.205) 14.137 38.268 ( -13.265 0.414 3.218) 13.656 38.390 ( -20.166 6.357 -2.732) 21.320 ======================= Grid point 143 (52/80) ======================= q-point: ( 0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 9.199 14.803 0.410) 17.433 1.456 ( -4.442 8.201 -2.576) 9.676 1.640 ( 4.147 5.193 -0.831) 6.698 1.704 ( -1.863 3.186 2.022) 4.208 1.792 ( 2.372 -1.161 -3.018) 4.010 1.873 ( -4.481 3.586 -5.331) 7.833 2.044 ( 4.426 -0.459 3.146) 5.449 2.194 ( -7.968 -1.290 -3.078) 8.638 2.470 ( 3.157 8.962 5.215) 10.839 2.540 ( -3.408 7.357 2.440) 8.467 3.094 ( 2.093 -1.063 0.780) 2.473 3.126 ( -0.868 -2.840 -0.588) 3.027 3.300 ( 0.940 12.964 2.411) 13.220 3.309 ( 0.082 14.670 1.981) 14.804 3.663 ( 3.513 0.675 -3.058) 4.706 3.709 ( -1.113 -2.213 -4.677) 5.293 4.226 ( 1.944 7.126 -2.295) 7.735 4.272 ( -2.533 7.428 -4.321) 8.959 5.086 ( 5.360 1.974 7.295) 9.266 5.176 ( -2.785 5.821 7.319) 9.758 5.383 ( 2.013 0.756 -4.081) 4.612 5.447 ( -4.331 1.777 -4.708) 6.639 5.752 ( 4.953 15.667 -2.518) 16.623 5.822 ( -0.656 13.530 -5.818) 14.743 5.980 ( 1.183 5.734 0.259) 5.860 6.068 ( -6.497 3.220 -3.906) 8.236 6.475 ( 1.795 9.415 0.294) 9.590 6.508 ( -1.379 8.101 -1.459) 8.346 7.291 ( 5.812 -18.544 13.131) 23.454 7.428 ( -6.876 -20.369 7.644) 22.817 8.018 ( 6.774 -6.548 3.686) 10.117 8.154 ( -4.967 -8.126 -2.229) 9.781 8.404 ( 2.084 -1.010 1.235) 2.624 8.430 ( -0.744 -2.056 0.903) 2.365 8.568 ( 2.037 -3.310 0.953) 4.002 8.629 ( -3.475 -6.529 -0.202) 7.399 8.784 ( 6.287 0.189 0.984) 6.367 8.942 ( -7.891 2.059 -3.787) 8.992 9.090 ( 6.396 1.073 -1.616) 6.683 9.200 ( -2.959 4.114 -4.736) 6.936 9.667 ( 4.752 -9.827 4.996) 12.004 9.751 ( -1.596 -10.943 2.090) 11.255 10.149 ( -0.940 -11.798 -4.869) 12.798 10.175 ( -3.467 -11.807 -8.067) 14.714 10.741 ( 6.996 6.747 -0.650) 9.741 10.842 ( 3.838 4.139 -3.626) 6.709 10.911 ( -8.254 5.134 0.687) 9.745 10.966 ( -6.813 4.286 -1.577) 8.202 12.434 ( 15.256 8.449 6.457) 18.596 12.645 ( -2.626 9.152 -2.207) 9.773 13.404 ( 2.225 -12.866 6.337) 14.514 13.540 ( -8.463 -10.462 0.353) 13.461 15.563 ( 6.140 5.044 0.088) 7.947 15.648 ( -2.177 4.496 -3.042) 5.849 15.939 ( 5.181 15.139 -3.407) 16.359 16.069 ( -7.029 12.529 -8.596) 16.741 16.905 ( 2.368 -6.662 3.781) 8.018 16.955 ( -2.054 -10.816 1.259) 11.081 17.356 ( 0.616 5.289 -0.301) 5.333 17.413 ( -4.752 4.218 -2.545) 6.845 18.454 ( 2.900 -0.210 0.334) 2.927 18.482 ( 0.103 0.168 -1.053) 1.072 18.679 ( 0.046 -1.194 1.532) 1.943 18.684 ( -0.532 -1.060 1.299) 1.759 18.955 ( 2.767 0.810 2.673) 3.932 18.999 ( -1.103 0.053 1.099) 1.558 19.224 ( 1.800 -0.138 2.202) 2.848 19.289 ( -4.045 -0.911 -0.354) 4.162 20.329 ( 5.198 -0.175 1.007) 5.298 20.381 ( 2.580 -0.804 -1.447) 3.065 20.512 ( -2.313 -3.331 1.318) 4.264 20.561 ( -4.795 -3.574 -1.048) 6.071 27.604 ( 1.053 0.776 1.167) 1.753 27.627 ( -1.183 0.676 0.308) 1.397 27.789 ( 0.632 -1.930 0.021) 2.031 27.797 ( -0.184 -1.859 -0.154) 1.874 36.517 ( 4.161 0.389 1.262) 4.365 36.536 ( 3.571 1.835 0.573) 4.056 36.610 ( -1.213 1.868 1.664) 2.780 36.659 ( -4.313 1.036 0.199) 4.440 37.219 ( 9.101 13.087 0.935) 15.968 37.338 ( -0.605 12.153 -2.843) 12.496 38.021 ( -7.430 -2.292 -1.074) 7.850 38.063 ( -10.373 -1.139 -2.384) 10.705 ======================= Grid point 147 (53/80) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.000 3.835 0.775) 3.912 1.331 ( 0.000 3.046 -2.049) 3.671 1.571 ( 0.000 7.058 0.329) 7.066 1.667 ( 0.000 1.712 -3.476) 3.874 1.821 ( 0.000 -1.070 1.931) 2.207 1.831 ( 0.000 0.057 0.033) 0.066 2.496 ( 0.000 6.006 6.743) 9.030 2.537 ( 0.000 4.631 1.508) 4.870 2.548 ( 0.000 -0.723 -1.435) 1.607 2.706 ( 0.000 4.478 -0.056) 4.478 2.925 ( 0.000 -6.793 3.643) 7.708 2.934 ( 0.000 -4.713 1.431) 4.925 3.346 ( 0.000 6.116 -2.347) 6.550 3.504 ( 0.000 -0.077 -7.624) 7.625 3.596 ( 0.000 9.398 5.245) 10.763 3.762 ( 0.000 4.281 -1.678) 4.598 4.309 ( 0.000 5.298 -0.830) 5.363 4.491 ( 0.000 -1.184 -7.593) 7.684 4.951 ( 0.000 7.615 9.075) 11.847 5.281 ( 0.000 -5.746 -3.822) 6.901 5.561 ( 0.000 19.934 11.324) 22.926 5.676 ( 0.000 4.754 -9.925) 11.005 5.718 ( 0.000 9.143 -0.530) 9.159 6.022 ( 0.000 8.702 -2.711) 9.114 6.158 ( 0.000 9.039 3.837) 9.819 6.497 ( 0.000 -0.424 -7.271) 7.284 6.753 ( 0.000 19.551 0.380) 19.555 6.833 ( 0.000 19.366 -6.202) 20.335 7.009 ( 0.000 -7.757 9.954) 12.620 7.218 ( 0.000 -13.063 3.544) 13.535 7.752 ( 0.000 -9.122 -0.872) 9.164 7.864 ( 0.000 -23.652 3.647) 23.932 7.960 ( 0.000 -4.674 -5.388) 7.133 8.215 ( 0.000 -23.168 -7.790) 24.443 8.222 ( 0.000 -6.269 0.609) 6.299 8.295 ( 0.000 -3.282 -5.277) 6.214 8.849 ( 0.000 -3.040 2.015) 3.647 8.853 ( 0.000 -2.774 6.754) 7.301 9.232 ( 0.000 4.337 -4.450) 6.214 9.321 ( 0.000 -2.970 -5.376) 6.141 9.475 ( 0.000 -1.514 3.702) 4.000 9.525 ( 0.000 -3.317 1.589) 3.678 10.071 ( 0.000 -1.892 11.334) 11.491 10.300 ( 0.000 -6.282 1.379) 6.431 10.743 ( 0.000 7.330 2.132) 7.634 10.887 ( 0.000 -1.612 -2.183) 2.714 11.311 ( 0.000 3.849 4.514) 5.932 11.331 ( 0.000 3.127 3.906) 5.003 11.762 ( 0.000 2.222 -2.466) 3.319 11.910 ( 0.000 -4.682 -9.665) 10.740 13.723 ( 0.000 -1.402 3.344) 3.627 13.738 ( 0.000 -0.917 3.923) 4.029 15.343 ( 0.000 8.801 -1.427) 8.916 15.601 ( 0.000 -1.304 -12.970) 13.035 16.306 ( 0.000 10.527 5.738) 11.989 16.480 ( 0.000 -7.326 -0.027) 7.326 16.702 ( 0.000 8.154 5.329) 9.741 17.000 ( 0.000 14.469 -10.763) 18.033 17.356 ( 0.000 -8.506 3.479) 9.190 17.602 ( 0.000 -9.063 -8.295) 12.287 18.314 ( 0.000 -0.025 2.094) 2.094 18.401 ( 0.000 -3.047 -2.180) 3.746 18.702 ( 0.000 0.994 2.691) 2.869 18.704 ( 0.000 0.884 3.037) 3.163 18.951 ( 0.000 4.507 0.187) 4.511 18.988 ( 0.000 2.475 -1.379) 2.834 19.252 ( 0.000 1.219 8.252) 8.341 19.409 ( 0.000 -4.113 1.330) 4.322 20.119 ( 0.000 -0.156 0.115) 0.194 20.121 ( 0.000 -0.063 0.099) 0.117 20.663 ( 0.000 -0.798 0.965) 1.252 20.693 ( 0.000 -2.058 -0.450) 2.107 27.592 ( 0.000 1.463 1.438) 2.051 27.666 ( 0.000 -1.818 -1.904) 2.632 27.730 ( 0.000 0.594 1.093) 1.244 27.771 ( 0.000 -1.241 -0.811) 1.483 36.261 ( 0.000 -0.705 3.159) 3.236 36.307 ( 0.000 -2.535 0.787) 2.654 36.636 ( 0.000 2.635 9.846) 10.193 36.694 ( 0.000 0.104 9.876) 9.877 37.204 ( 0.000 6.942 -16.542) 17.940 37.353 ( 0.000 1.425 -20.821) 20.870 38.731 ( 0.000 8.342 9.898) 12.945 39.028 ( 0.000 -2.454 -5.285) 5.826 ======================= Grid point 148 (54/80) ======================= q-point: ( 0.14 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 2.410 6.793 0.265) 7.213 1.396 ( 5.637 1.387 -2.546) 6.339 1.593 ( 2.100 6.841 -0.178) 7.159 1.682 ( 1.330 1.573 -2.666) 3.369 1.812 ( -0.408 -0.287 1.924) 1.988 1.850 ( 1.314 -0.387 0.375) 1.421 2.413 ( -8.143 1.245 0.237) 8.241 2.470 ( -5.700 0.937 -1.574) 5.987 2.555 ( 1.425 7.625 6.351) 10.025 2.715 ( 0.349 4.498 0.592) 4.550 2.941 ( 0.576 -5.049 1.724) 5.366 2.952 ( 1.924 -7.128 2.817) 7.903 3.373 ( 2.665 6.285 -1.209) 6.933 3.533 ( 2.478 0.698 -6.475) 6.968 3.617 ( 1.778 8.346 3.627) 9.272 3.753 ( -0.779 4.444 -1.695) 4.819 4.318 ( 0.919 5.862 -1.365) 6.088 4.487 ( -0.342 0.376 -7.392) 7.409 4.948 ( -0.389 5.280 8.434) 9.958 5.255 ( -2.281 -6.080 -3.001) 7.154 5.567 ( 0.609 18.755 7.238) 20.112 5.678 ( 0.157 6.571 -8.228) 10.531 5.762 ( 4.023 6.960 0.191) 8.041 6.051 ( 2.096 11.797 -3.245) 12.413 6.169 ( 1.046 6.531 3.757) 7.606 6.429 ( -5.606 2.100 -6.500) 8.837 6.730 ( -2.374 15.787 1.211) 16.010 6.811 ( -1.885 18.666 -5.233) 19.477 6.976 ( -2.158 -6.026 10.887) 12.630 7.208 ( -1.697 -15.139 3.036) 15.533 7.731 ( -1.215 -11.413 1.649) 11.596 7.892 ( 0.932 -25.345 1.022) 25.383 8.020 ( 6.406 -1.940 -3.746) 7.670 8.231 ( 1.034 -17.787 -8.156) 19.595 8.293 ( 6.688 -4.360 -0.307) 7.990 8.381 ( 7.878 -4.381 -4.294) 9.985 8.809 ( -3.030 -1.830 4.371) 5.624 8.859 ( 0.188 -3.081 6.208) 6.933 9.244 ( 0.518 4.128 -5.605) 6.981 9.305 ( -1.669 -0.492 -4.783) 5.089 9.483 ( 1.334 -2.686 2.784) 4.092 9.515 ( -0.832 -4.185 1.268) 4.451 10.048 ( -2.142 -3.068 9.048) 9.792 10.225 ( -6.626 -7.469 0.239) 9.987 10.751 ( 0.721 7.103 0.977) 7.206 10.873 ( -1.236 -0.009 -2.683) 2.954 11.276 ( -3.472 3.497 3.776) 6.208 11.294 ( -3.430 2.824 3.666) 5.761 11.881 ( 11.490 3.278 -0.186) 11.950 12.073 ( 14.677 -5.595 -8.075) 17.661 13.633 ( -7.644 0.108 5.279) 9.290 13.704 ( -4.172 -2.728 2.045) 5.388 15.408 ( 5.932 8.726 -1.284) 10.629 15.645 ( 3.818 -0.088 -11.848) 12.449 16.252 ( -4.554 8.629 4.236) 10.637 16.418 ( -5.222 -5.818 -1.459) 7.953 16.744 ( 3.361 6.931 4.892) 9.125 16.987 ( -1.278 13.157 -8.656) 15.801 17.359 ( 0.197 -7.678 3.035) 8.258 17.572 ( -2.991 -8.512 -6.975) 11.404 18.336 ( 2.167 0.764 1.953) 3.016 18.420 ( 1.791 -2.306 -2.113) 3.604 18.685 ( -0.683 1.268 2.651) 3.017 18.713 ( -0.205 0.193 1.827) 1.848 18.952 ( 0.355 4.472 0.959) 4.587 19.004 ( 1.251 1.910 -1.196) 2.577 19.237 ( -1.350 0.913 7.602) 7.775 19.382 ( -2.475 -3.913 1.144) 4.769 20.145 ( 2.567 -0.005 0.363) 2.593 20.157 ( 3.258 -0.601 -0.138) 3.315 20.638 ( -2.451 -0.751 0.970) 2.741 20.669 ( -2.357 -2.082 -0.487) 3.182 27.597 ( 0.527 1.571 1.361) 2.145 27.668 ( 0.055 -1.094 -1.755) 2.068 27.729 ( 0.000 -0.097 1.056) 1.061 27.768 ( -0.267 -1.410 -0.689) 1.591 36.297 ( 3.411 -0.617 2.774) 4.440 36.344 ( 3.417 -2.349 0.251) 4.154 36.657 ( 1.738 2.633 9.141) 9.670 36.717 ( 1.888 0.007 9.371) 9.560 37.201 ( 0.254 7.151 -14.935) 16.561 37.355 ( 0.568 1.360 -19.185) 19.242 38.616 ( -10.789 7.280 8.832) 15.729 38.864 ( -15.056 -1.134 -3.853) 15.583 ======================= Grid point 149 (55/80) ======================= q-point: ( 0.29 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 6.331 8.856 0.162) 10.888 1.525 ( 5.681 1.859 -3.253) 6.806 1.651 ( 3.232 4.497 -2.044) 5.903 1.721 ( 2.610 1.459 -1.356) 3.283 1.802 ( -0.710 1.491 2.228) 2.773 1.891 ( 3.143 -0.323 0.460) 3.193 2.213 ( -10.426 3.135 0.015) 10.887 2.325 ( -7.826 -1.605 -3.291) 8.640 2.594 ( 2.181 8.186 6.063) 10.417 2.712 ( -0.694 5.072 1.132) 5.243 2.953 ( 0.536 -6.249 1.730) 6.507 2.979 ( 0.507 -7.627 1.363) 7.764 3.448 ( 4.231 6.527 0.890) 7.829 3.592 ( 2.842 5.289 -2.297) 6.429 3.652 ( 1.174 3.530 -0.322) 3.734 3.739 ( -0.303 4.293 -1.824) 4.674 4.349 ( 2.059 7.781 -2.701) 8.490 4.477 ( -0.756 5.580 -6.813) 8.839 4.938 ( -0.098 -2.103 6.184) 6.532 5.188 ( -4.356 -8.609 -2.694) 10.017 5.589 ( 1.580 17.845 3.815) 18.316 5.684 ( 0.170 9.969 -5.459) 11.367 5.861 ( 5.223 3.283 -0.388) 6.181 6.081 ( 0.900 16.303 -2.984) 16.598 6.173 ( -1.967 1.351 1.394) 2.763 6.313 ( -4.940 9.158 -3.709) 11.047 6.683 ( -0.738 8.098 4.024) 9.072 6.783 ( -0.342 18.750 -2.413) 18.908 6.941 ( -1.389 -4.544 8.768) 9.973 7.129 ( -5.871 -17.950 2.489) 19.049 7.733 ( 1.692 -13.294 3.848) 13.943 7.889 ( -1.087 -24.265 -1.195) 24.319 8.185 ( 8.538 -2.818 -1.526) 9.120 8.267 ( 3.011 -10.476 -3.934) 11.588 8.456 ( 7.165 -1.413 -1.322) 7.421 8.542 ( 4.573 -4.261 -3.346) 7.089 8.748 ( -1.224 1.485 7.548) 7.790 8.891 ( 4.335 -3.398 3.596) 6.578 9.185 ( -6.039 3.761 -3.323) 7.852 9.296 ( 0.172 2.290 -6.732) 7.113 9.491 ( -0.300 -3.774 3.276) 5.006 9.552 ( 4.304 -4.450 -0.899) 6.256 9.985 ( -4.171 -6.646 4.204) 8.902 10.060 ( -8.392 -9.206 -2.150) 12.641 10.780 ( 2.475 5.877 -1.010) 6.456 10.857 ( 0.361 1.694 -2.909) 3.386 11.169 ( -6.754 3.458 1.568) 7.748 11.193 ( -6.351 2.820 0.837) 6.999 12.207 ( 19.070 5.275 4.695) 20.336 12.450 ( 20.324 -5.063 -5.053) 21.546 13.423 ( -12.423 0.514 7.592) 14.568 13.566 ( -9.170 -5.114 0.876) 10.536 15.559 ( 7.962 8.475 -1.296) 11.700 15.732 ( 3.977 3.252 -8.787) 10.178 16.154 ( -4.220 4.157 0.346) 5.934 16.295 ( -6.247 -4.730 -4.506) 9.039 16.818 ( 3.498 6.112 3.983) 8.090 16.953 ( -1.809 10.889 -4.012) 11.745 17.359 ( -0.212 -6.143 1.417) 6.308 17.488 ( -4.731 -6.941 -4.435) 9.499 18.402 ( 4.051 1.762 1.392) 4.632 18.469 ( 2.744 -0.379 -1.710) 3.255 18.671 ( -0.940 0.161 1.525) 1.798 18.693 ( -1.589 -0.309 1.017) 1.911 18.971 ( 1.407 4.120 2.182) 4.870 19.029 ( 0.972 1.847 -0.161) 2.093 19.204 ( -1.459 -0.278 5.658) 5.850 19.317 ( -3.618 -3.637 0.762) 5.187 20.221 ( 4.678 0.050 0.657) 4.724 20.246 ( 5.241 -1.256 -0.479) 5.410 20.566 ( -4.457 -0.690 0.993) 4.619 20.599 ( -4.346 -2.174 -0.562) 4.892 27.613 ( 0.910 1.803 1.106) 2.303 27.665 ( -0.353 0.621 -1.090) 1.303 27.732 ( 0.313 -1.674 0.710) 1.845 27.761 ( -0.390 -1.849 -0.432) 1.939 36.393 ( 5.680 -0.324 1.746) 5.951 36.437 ( 5.301 -1.601 -0.598) 5.570 36.682 ( -0.041 2.328 5.944) 6.384 36.737 ( -0.908 -0.080 5.354) 5.431 37.257 ( 6.340 7.752 -8.268) 12.986 37.405 ( 5.015 2.077 -13.432) 14.488 38.318 ( -17.122 4.315 6.034) 18.660 38.467 ( -21.925 0.521 -1.534) 21.984 ======================= Grid point 150 (56/80) ======================= q-point: ( 0.43 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 5.348 7.789 -0.347) 9.454 1.594 ( 0.786 4.946 -1.121) 5.132 1.708 ( 2.301 0.847 -2.075) 3.212 1.752 ( -1.505 -0.984 -1.822) 2.560 1.830 ( 5.482 6.139 0.955) 8.286 1.963 ( -1.952 3.923 -4.168) 6.047 2.035 ( -0.814 0.225 3.535) 3.634 2.162 ( -7.841 -1.929 -2.099) 8.343 2.641 ( 2.327 7.314 3.915) 8.616 2.686 ( -1.855 6.289 2.095) 6.883 2.963 ( 0.541 -7.680 0.912) 7.753 2.976 ( -0.610 -8.035 0.560) 8.077 3.535 ( 4.052 7.207 2.136) 8.539 3.603 ( -2.122 8.945 2.445) 9.513 3.691 ( 2.797 0.303 -3.488) 4.481 3.732 ( -0.955 2.916 -2.193) 3.771 4.399 ( 2.683 10.558 -4.013) 11.609 4.450 ( -2.001 11.065 -5.468) 12.503 4.970 ( 3.610 -10.197 1.916) 10.986 5.077 ( -6.056 -11.544 -1.786) 13.158 5.631 ( 2.375 17.022 1.753) 17.276 5.673 ( -1.375 14.332 -1.574) 14.483 5.971 ( 5.419 0.574 -1.220) 5.584 6.083 ( -5.044 -1.427 -2.502) 5.808 6.120 ( 2.727 17.811 -0.076) 18.018 6.211 ( -5.272 14.109 -1.901) 15.181 6.727 ( 4.045 9.064 4.020) 10.709 6.783 ( -0.649 18.642 0.472) 18.660 6.925 ( 0.581 -10.940 5.645) 12.325 6.996 ( -6.000 -17.689 3.680) 19.038 7.789 ( 3.236 -17.137 2.109) 17.567 7.850 ( -2.571 -21.408 -0.561) 21.569 8.344 ( 6.820 -3.559 1.012) 7.759 8.369 ( 6.506 -3.490 0.482) 7.398 8.491 ( -4.434 -3.766 1.666) 6.051 8.501 ( -5.095 -2.773 1.518) 5.996 8.840 ( 8.553 5.054 2.583) 10.265 9.008 ( -3.732 3.918 -3.404) 6.393 9.080 ( 5.149 -1.387 0.484) 5.355 9.240 ( -6.124 -0.763 -5.493) 8.262 9.538 ( 4.805 -1.638 3.240) 6.023 9.615 ( -0.187 -1.962 1.170) 2.292 9.888 ( -2.635 -11.849 -2.744) 12.445 9.927 ( -4.720 -10.978 -3.804) 12.541 10.865 ( 5.951 4.694 -1.876) 7.808 10.910 ( 4.904 2.270 -2.819) 6.095 11.014 ( -7.905 3.983 -0.996) 8.908 11.045 ( -7.550 2.655 -1.968) 8.241 12.613 ( 18.921 8.173 6.806) 21.705 12.807 ( 8.625 4.433 -1.378) 9.794 13.176 ( -6.545 -6.891 8.283) 12.607 13.332 ( -13.172 -8.848 1.186) 15.912 15.706 ( 5.766 8.398 -1.838) 10.352 15.775 ( -0.535 7.388 -4.217) 8.524 16.111 ( 0.672 -1.503 -4.942) 5.209 16.176 ( -5.004 -4.049 -6.633) 9.243 16.880 ( 2.433 7.046 2.878) 7.990 16.919 ( -1.546 8.998 0.420) 9.140 17.359 ( 0.625 -5.373 -0.840) 5.475 17.400 ( -3.362 -5.730 -2.608) 7.137 18.485 ( 3.488 2.614 0.563) 4.395 18.516 ( 0.996 2.331 -0.851) 2.674 18.646 ( -0.902 -1.969 0.997) 2.384 18.658 ( -1.613 -1.605 0.603) 2.354 19.005 ( 1.783 3.971 2.915) 5.239 19.034 ( -0.715 3.359 2.127) 4.039 19.196 ( 1.000 -2.507 2.410) 3.619 19.243 ( -3.270 -3.441 0.743) 4.805 20.329 ( 5.555 0.211 0.724) 5.606 20.360 ( 5.190 -1.069 -0.745) 5.351 20.464 ( -4.873 -1.161 1.034) 5.115 20.496 ( -5.410 -2.431 -0.525) 5.954 27.633 ( 1.027 1.950 0.625) 2.291 27.653 ( -0.833 1.723 -0.128) 1.918 27.741 ( 0.528 -2.493 0.188) 2.555 27.752 ( -0.480 -2.343 -0.163) 2.397 36.520 ( 6.306 0.297 0.852) 6.371 36.553 ( 5.733 -0.348 -0.707) 5.787 36.638 ( -4.165 1.071 1.767) 4.649 36.671 ( -4.964 -0.010 0.667) 5.009 37.467 ( 12.720 9.707 -0.923) 16.027 37.559 ( 7.556 7.444 -4.782) 11.635 37.971 ( -13.555 -1.443 1.750) 13.744 38.040 ( -17.333 -1.750 -1.484) 17.484 ======================= Grid point 154 (57/80) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 0.000 -0.722 -2.067) 2.189 1.350 ( 0.000 0.722 -2.067) 2.189 1.688 ( 0.000 -1.761 -2.101) 2.742 1.688 ( 0.000 1.761 -2.101) 2.742 1.805 ( 0.000 -0.872 0.575) 1.044 1.805 ( 0.000 0.872 0.575) 1.044 2.519 ( 0.000 -1.086 -0.202) 1.104 2.519 ( 0.000 1.086 -0.202) 1.104 2.734 ( 0.000 -8.027 5.096) 9.507 2.734 ( 0.000 8.027 5.096) 9.507 2.833 ( 0.000 -3.762 2.568) 4.555 2.833 ( 0.000 3.762 2.568) 4.555 3.456 ( 0.000 -3.997 -6.123) 7.312 3.456 ( 0.000 3.997 -6.123) 7.312 3.750 ( 0.000 -4.651 1.989) 5.058 3.750 ( 0.000 4.651 1.989) 5.058 4.410 ( 0.000 -4.887 -6.060) 7.785 4.410 ( 0.000 4.887 -6.060) 7.785 5.132 ( 0.000 -8.272 3.423) 8.952 5.132 ( 0.000 8.272 3.423) 8.952 5.735 ( 0.000 -0.008 -8.792) 8.792 5.735 ( 0.000 0.008 -8.792) 8.792 6.002 ( 0.000 -10.626 10.961) 15.266 6.002 ( 0.000 10.626 10.961) 15.266 6.382 ( 0.000 -10.658 -0.300) 10.663 6.382 ( 0.000 10.658 -0.300) 10.663 6.972 ( 0.000 -4.695 2.204) 5.187 6.972 ( 0.000 4.695 2.204) 5.187 7.266 ( 0.000 -18.898 2.695) 19.090 7.266 ( 0.000 18.899 2.695) 19.090 7.383 ( 0.000 -19.526 -5.900) 20.397 7.383 ( 0.000 19.526 -5.900) 20.397 7.922 ( 0.000 -2.846 -1.208) 3.092 7.922 ( 0.000 2.846 -1.208) 3.092 8.221 ( 0.000 -3.283 -6.481) 7.265 8.221 ( 0.000 3.283 -6.481) 7.265 8.815 ( 0.000 -0.274 6.226) 6.232 8.815 ( 0.000 0.274 6.226) 6.232 9.277 ( 0.000 -1.282 -5.890) 6.028 9.277 ( 0.000 1.282 -5.890) 6.028 9.478 ( 0.000 -1.283 1.853) 2.254 9.478 ( 0.000 1.283 1.853) 2.254 10.136 ( 0.000 -6.985 6.526) 9.559 10.136 ( 0.000 6.985 6.526) 9.559 10.856 ( 0.000 -2.958 1.620) 3.373 10.856 ( 0.000 2.958 1.620) 3.373 11.362 ( 0.000 -0.562 3.968) 4.008 11.362 ( 0.000 0.562 3.968) 4.008 11.819 ( 0.000 -3.561 -5.679) 6.703 11.819 ( 0.000 3.561 -5.679) 6.703 13.721 ( 0.000 -0.647 2.411) 2.496 13.721 ( 0.000 0.647 2.411) 2.496 15.517 ( 0.000 -6.770 -7.856) 10.370 15.517 ( 0.000 6.770 -7.856) 10.370 16.368 ( 0.000 -1.899 3.167) 3.693 16.368 ( 0.000 1.899 3.167) 3.693 17.045 ( 0.000 -17.110 2.545) 17.298 17.045 ( 0.000 17.110 2.545) 17.298 17.353 ( 0.000 -13.863 -8.260) 16.137 17.353 ( 0.000 13.863 -8.260) 16.137 18.338 ( 0.000 -2.348 -0.252) 2.361 18.338 ( 0.000 2.348 -0.252) 2.361 18.714 ( 0.000 -0.034 3.269) 3.270 18.714 ( 0.000 0.034 3.269) 3.270 19.007 ( 0.000 -0.778 -0.599) 0.982 19.007 ( 0.000 0.778 -0.599) 0.982 19.316 ( 0.000 -4.281 5.335) 6.840 19.316 ( 0.000 4.281 5.335) 6.840 20.119 ( 0.000 -0.067 0.192) 0.204 20.119 ( 0.000 0.067 0.192) 0.204 20.663 ( 0.000 -0.745 0.100) 0.752 20.663 ( 0.000 0.745 0.100) 0.752 27.627 ( 0.000 -1.827 -0.215) 1.840 27.627 ( 0.000 1.827 -0.215) 1.840 27.747 ( 0.000 -0.997 0.023) 0.997 27.747 ( 0.000 0.997 0.023) 0.997 36.266 ( 0.000 -1.182 1.949) 2.280 36.266 ( 0.000 1.182 1.949) 2.280 36.679 ( 0.000 -1.405 10.331) 10.426 36.679 ( 0.000 1.405 10.331) 10.426 37.321 ( 0.000 -3.931 -19.367) 19.762 37.321 ( 0.000 3.931 -19.367) 19.762 38.912 ( 0.000 -7.828 3.613) 8.622 38.912 ( 0.000 7.828 3.613) 8.622 ======================= Grid point 156 (58/80) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 4.638 -1.314 -2.131) 5.271 1.400 ( 4.638 1.314 -2.131) 5.271 1.701 ( 1.112 -1.780 -2.038) 2.925 1.701 ( 1.113 1.780 -2.038) 2.925 1.814 ( 0.946 -1.828 0.796) 2.207 1.814 ( 0.946 1.828 0.796) 2.207 2.441 ( -6.731 -1.684 -0.660) 6.970 2.441 ( -6.731 1.684 -0.660) 6.970 2.741 ( 0.535 -6.916 4.159) 8.088 2.741 ( 0.535 6.916 4.159) 8.088 2.849 ( 1.063 -2.619 2.925) 4.068 2.849 ( 1.063 2.619 2.925) 4.068 3.487 ( 2.854 -4.102 -5.006) 7.073 3.487 ( 2.854 4.102 -5.006) 7.073 3.754 ( 0.234 -3.833 1.494) 4.121 3.754 ( 0.234 3.833 1.494) 4.121 4.427 ( 1.791 -4.677 -5.913) 7.749 4.427 ( 1.791 4.677 -5.913) 7.749 5.102 ( -3.084 -7.996 2.593) 8.954 5.102 ( -3.084 7.996 2.593) 8.954 5.753 ( 1.769 -1.559 -7.508) 7.870 5.753 ( 1.769 1.559 -7.508) 7.870 6.007 ( 0.275 -12.013 8.843) 14.919 6.007 ( 0.275 12.013 8.843) 14.919 6.383 ( 0.280 -8.714 -0.211) 8.721 6.383 ( 0.279 8.714 -0.211) 8.721 6.898 ( -6.442 -7.800 3.153) 10.596 6.898 ( -6.442 7.800 3.153) 10.596 7.284 ( 1.185 -18.791 2.047) 18.939 7.284 ( 1.185 18.791 2.047) 18.939 7.348 ( -2.490 -19.983 -3.645) 20.465 7.348 ( -2.490 19.983 -3.645) 20.465 8.004 ( 6.569 -2.430 -2.646) 7.488 8.004 ( 6.569 2.430 -2.646) 7.488 8.303 ( 7.597 -3.052 -5.248) 9.725 8.303 ( 7.597 3.052 -5.248) 9.725 8.804 ( -0.900 -1.507 6.939) 7.158 8.804 ( -0.900 1.507 6.939) 7.158 9.290 ( 0.810 -0.913 -7.074) 7.179 9.290 ( 0.810 0.913 -7.074) 7.179 9.466 ( -0.728 -0.738 2.287) 2.511 9.466 ( -0.728 0.738 2.287) 2.511 10.077 ( -5.406 -5.202 5.181) 9.118 10.077 ( -5.406 5.202 5.181) 9.118 10.856 ( -0.101 -2.564 0.221) 2.575 10.856 ( -0.101 2.564 0.221) 2.575 11.321 ( -3.734 -0.490 3.752) 5.316 11.321 ( -3.734 0.490 3.752) 5.316 11.962 ( 13.292 -4.588 -3.627) 14.522 11.962 ( 13.292 4.588 -3.627) 14.522 13.658 ( -6.080 -1.812 2.516) 6.825 13.658 ( -6.080 1.812 2.516) 6.825 15.580 ( 5.632 -6.367 -7.295) 11.202 15.580 ( 5.632 6.367 -7.295) 11.202 16.309 ( -5.289 -2.412 2.072) 6.171 16.309 ( -5.289 2.412 2.072) 6.171 17.055 ( 0.867 -15.416 1.798) 15.545 17.055 ( 0.867 15.416 1.798) 15.545 17.334 ( -1.824 -12.777 -6.535) 14.467 17.334 ( -1.824 12.777 -6.535) 14.467 18.367 ( 2.727 -2.254 -0.185) 3.543 18.367 ( 2.727 2.254 -0.185) 3.543 18.708 ( -0.647 -0.696 2.623) 2.790 18.708 ( -0.647 0.696 2.623) 2.790 19.014 ( 0.688 -1.213 -0.263) 1.419 19.014 ( 0.688 1.213 -0.263) 1.419 19.294 ( -2.104 -4.001 4.910) 6.674 19.294 ( -2.104 4.001 4.910) 6.674 20.148 ( 2.742 -0.276 0.235) 2.766 20.148 ( 2.742 0.276 0.235) 2.766 20.638 ( -2.398 -0.764 0.099) 2.519 20.638 ( -2.398 0.764 0.099) 2.519 27.635 ( 0.691 -1.827 -0.178) 1.962 27.635 ( 0.691 1.827 -0.178) 1.962 27.741 ( -0.540 -1.040 0.048) 1.173 27.741 ( -0.540 1.040 0.048) 1.173 36.304 ( 3.557 -1.240 1.471) 4.044 36.304 ( 3.557 1.240 1.471) 4.044 36.701 ( 1.742 -1.459 9.619) 9.884 36.701 ( 1.742 1.459 9.619) 9.884 37.322 ( 0.538 -4.031 -17.669) 18.131 37.322 ( 0.538 4.031 -17.669) 18.131 38.774 ( -12.877 -6.719 3.536) 14.949 38.774 ( -12.877 6.719 3.536) 14.949 ======================= Grid point 158 (59/80) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 6.770 -2.246 -2.517) 7.564 1.524 ( 6.770 2.246 -2.517) 7.564 1.722 ( 0.638 -1.948 -1.847) 2.759 1.722 ( 0.638 1.948 -1.847) 2.759 1.852 ( 3.005 -2.966 1.429) 4.457 1.852 ( 3.005 2.966 1.429) 4.457 2.277 ( -8.627 -2.778 -1.059) 9.125 2.277 ( -8.627 2.778 -1.059) 9.125 2.756 ( 1.005 -5.409 2.692) 6.124 2.756 ( 1.005 5.409 2.692) 6.124 2.858 ( -0.463 -2.519 2.538) 3.605 2.858 ( -0.463 2.519 2.538) 3.605 3.564 ( 4.360 -4.179 -2.534) 6.550 3.564 ( 4.360 4.179 -2.534) 6.550 3.752 ( -0.632 -2.709 0.640) 2.854 3.752 ( -0.632 2.709 0.640) 2.854 4.494 ( 4.931 -4.546 -5.405) 8.614 4.494 ( 4.931 4.546 -5.405) 8.614 4.997 ( -7.135 -7.787 0.389) 10.569 4.997 ( -7.135 7.787 0.389) 10.569 5.808 ( 3.486 -3.955 -4.662) 7.038 5.808 ( 3.486 3.955 -4.662) 7.038 6.004 ( -0.804 -12.141 4.635) 13.021 6.004 ( -0.804 12.141 4.635) 13.021 6.402 ( 1.759 -6.966 0.812) 7.230 6.402 ( 1.759 6.966 0.812) 7.230 6.739 ( -8.453 -10.717 4.170) 14.272 6.739 ( -8.453 10.717 4.170) 14.272 7.289 ( -0.438 -22.686 -0.919) 22.709 7.289 ( -0.438 22.686 -0.919) 22.709 7.323 ( 0.068 -23.285 0.417) 23.289 7.323 ( 0.068 23.285 0.417) 23.289 8.153 ( 7.690 -0.621 -1.702) 7.901 8.153 ( 7.690 0.621 -1.702) 7.901 8.472 ( 5.892 -2.287 -2.550) 6.815 8.472 ( 5.891 2.287 -2.550) 6.815 8.809 ( 3.087 -3.887 6.496) 8.176 8.809 ( 3.087 3.887 6.496) 8.176 9.272 ( -3.296 -3.822 -5.981) 7.826 9.272 ( -3.296 3.822 -5.981) 7.826 9.484 ( 3.249 -2.422 0.554) 4.090 9.484 ( 3.249 2.422 0.554) 4.090 9.932 ( -8.316 -2.068 2.421) 8.905 9.932 ( -8.316 2.068 2.421) 8.905 10.861 ( 1.223 -1.669 -1.778) 2.728 10.861 ( 1.223 1.669 -1.778) 2.728 11.215 ( -6.472 -0.703 1.212) 6.622 11.215 ( -6.472 0.703 1.212) 6.622 12.326 ( 20.908 -6.025 0.876) 21.777 12.326 ( 20.908 6.025 0.876) 21.777 13.475 ( -11.717 -3.649 3.240) 12.692 13.475 ( -11.717 3.649 3.240) 12.692 15.724 ( 7.784 -5.325 -6.246) 11.312 15.724 ( 7.784 5.325 -6.246) 11.312 16.176 ( -7.086 -3.155 -0.535) 7.775 16.176 ( -7.086 3.155 -0.535) 7.775 17.079 ( 1.596 -11.473 0.438) 11.591 17.079 ( 1.596 11.473 0.438) 11.591 17.280 ( -3.302 -9.907 -3.226) 10.929 17.280 ( -3.302 9.907 -3.226) 10.929 18.443 ( 4.383 -1.868 -0.013) 4.765 18.443 ( 4.383 1.868 -0.013) 4.765 18.682 ( -2.001 -0.663 1.339) 2.497 18.682 ( -2.001 0.663 1.339) 2.497 19.039 ( 1.819 -1.618 0.594) 2.506 19.039 ( 1.819 1.618 0.594) 2.506 19.235 ( -3.409 -3.363 3.905) 6.179 19.235 ( -3.409 3.363 3.905) 6.179 20.227 ( 4.844 -0.584 0.261) 4.886 20.227 ( 4.844 0.584 0.261) 4.886 20.567 ( -4.438 -0.809 0.104) 4.512 20.567 ( -4.438 0.809 0.104) 4.512 27.654 ( 1.140 -1.790 -0.086) 2.124 27.654 ( 1.140 1.790 -0.086) 2.124 27.726 ( -0.914 -1.191 0.088) 1.504 27.726 ( -0.914 1.191 0.088) 1.504 36.404 ( 5.849 -1.222 0.448) 5.992 36.404 ( 5.849 1.222 0.448) 5.992 36.721 ( -0.643 -1.337 5.818) 6.004 36.721 ( -0.643 1.337 5.818) 6.004 37.382 ( 6.416 -3.845 -11.342) 13.586 37.382 ( 6.416 3.845 -11.342) 13.586 38.420 ( -20.346 -4.335 2.932) 21.008 38.420 ( -20.346 4.335 2.932) 21.008 ======================= Grid point 160 (60/80) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 4.749 -1.578 -2.497) 5.593 1.648 ( 4.749 1.578 -2.497) 5.593 1.714 ( -1.714 -1.624 -1.901) 3.032 1.714 ( -1.714 1.624 -1.901) 3.032 1.948 ( 6.367 -4.103 1.216) 7.672 1.948 ( 6.367 4.103 1.216) 7.672 2.102 ( -8.233 -3.944 -0.327) 9.135 2.102 ( -8.233 3.944 -0.327) 9.135 2.786 ( 1.951 -4.307 1.698) 5.024 2.786 ( 1.951 4.307 1.698) 5.024 2.830 ( -2.032 -3.314 1.710) 4.247 2.830 ( -2.032 3.314 1.710) 4.247 3.654 ( 4.072 -4.122 -0.623) 5.827 3.654 ( 4.072 4.122 -0.623) 5.827 3.722 ( -2.395 -3.390 0.129) 4.152 3.722 ( -2.395 3.390 0.129) 4.152 4.632 ( 8.348 -5.674 -4.234) 10.945 4.632 ( 8.348 5.674 -4.234) 10.945 4.821 ( -9.486 -7.189 -2.185) 12.102 4.821 ( -9.486 7.189 -2.185) 12.102 5.890 ( 4.199 -6.203 -1.696) 7.680 5.890 ( 4.199 6.203 -1.696) 7.680 5.966 ( -2.925 -9.135 1.117) 9.656 5.966 ( -2.925 9.135 1.117) 9.656 6.461 ( 4.084 -8.585 2.492) 9.828 6.461 ( 4.084 8.585 2.492) 9.828 6.575 ( -7.028 -10.660 3.822) 13.328 6.575 ( -7.028 10.660 3.822) 13.328 7.295 ( 0.997 -14.849 -0.691) 14.898 7.295 ( 0.997 14.849 -0.691) 14.898 7.318 ( -0.830 -15.141 0.025) 15.164 7.318 ( -0.830 15.141 0.025) 15.164 8.317 ( 8.074 -1.070 1.106) 8.220 8.317 ( 8.074 1.070 1.106) 8.220 8.464 ( -5.364 -0.622 1.985) 5.753 8.464 ( -5.364 0.622 1.985) 5.753 8.966 ( 10.233 -5.905 1.364) 11.893 8.966 ( 10.233 5.905 1.364) 11.893 9.157 ( -7.686 -6.121 -2.091) 10.046 9.157 ( -7.686 6.121 -2.091) 10.046 9.591 ( 6.754 -4.062 -1.429) 8.010 9.591 ( 6.754 4.062 -1.429) 8.010 9.753 ( -8.698 -3.055 -0.253) 9.222 9.753 ( -8.698 3.055 -0.253) 9.222 10.927 ( 5.287 -0.964 -2.693) 6.011 10.927 ( 5.287 0.964 -2.693) 6.011 11.066 ( -7.632 -0.772 -1.727) 7.862 11.066 ( -7.632 0.772 -1.727) 7.862 12.772 ( 21.466 -6.352 3.863) 22.716 12.772 ( 21.466 6.352 3.863) 22.716 13.176 ( -17.338 -5.399 4.244) 18.649 13.176 ( -17.338 5.399 4.244) 18.649 15.882 ( 7.436 -4.248 -5.123) 9.979 15.882 ( 7.436 4.248 -5.123) 9.979 16.030 ( -7.091 -3.663 -3.286) 8.631 16.030 ( -7.091 3.663 -3.286) 8.631 17.127 ( 3.142 -8.066 -0.297) 8.661 17.127 ( 3.142 8.066 -0.297) 8.661 17.203 ( -3.980 -7.551 -1.066) 8.602 17.203 ( -3.980 7.551 -1.066) 8.602 18.537 ( 4.599 -1.353 0.169) 4.797 18.537 ( 4.599 1.353 0.169) 4.797 18.624 ( -3.626 -0.860 0.480) 3.758 18.624 ( -3.626 0.860 0.480) 3.758 19.089 ( 3.067 -2.015 1.629) 4.015 19.089 ( 3.067 2.015 1.629) 4.015 19.160 ( -3.709 -2.643 2.740) 5.315 19.160 ( -3.709 2.643 2.740) 5.315 20.340 ( 5.900 -0.785 0.207) 5.956 20.340 ( 5.900 0.785 0.207) 5.956 20.461 ( -5.723 -0.839 0.137) 5.786 20.461 ( -5.723 0.839 0.137) 5.786 27.679 ( 1.263 -1.656 0.017) 2.082 27.679 ( 1.263 1.656 0.017) 2.082 27.704 ( -1.149 -1.428 0.084) 1.835 27.704 ( -1.149 1.428 0.084) 1.835 36.535 ( 6.601 -1.020 -0.168) 6.682 36.535 ( 6.601 1.020 -0.168) 6.682 36.660 ( -5.071 -0.914 1.130) 5.275 36.660 ( -5.071 0.914 1.130) 5.275 37.608 ( 15.343 -2.897 -3.449) 15.990 37.608 ( 15.343 2.897 -3.449) 15.990 37.987 ( -20.736 -2.619 1.001) 20.925 37.987 ( -20.736 2.619 1.001) 20.925 ======================= Grid point 189 (61/80) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 0.000 -10.290) 10.290 1.300 ( 0.000 0.000 10.290) 10.290 1.417 ( 0.000 0.000 -15.684) 15.684 1.417 ( 0.000 0.000 15.684) 15.684 1.849 ( 0.000 0.000 -4.574) 4.574 1.849 ( 0.000 0.000 4.574) 4.574 2.021 ( 0.000 0.000 -13.876) 13.876 2.021 ( 0.000 0.000 13.876) 13.876 2.589 ( 0.000 0.000 -11.122) 11.122 2.589 ( 0.000 0.000 11.122) 11.122 2.624 ( 0.000 0.000 -4.426) 4.426 2.624 ( 0.000 0.000 4.426) 4.426 3.216 ( 0.000 0.000 -1.371) 1.371 3.216 ( 0.000 0.000 1.371) 1.371 3.494 ( 0.000 0.000 -14.835) 14.835 3.494 ( 0.000 0.000 14.835) 14.835 3.939 ( 0.000 0.000 -0.962) 0.962 3.939 ( 0.000 0.000 0.962) 0.962 5.081 ( 0.000 0.000 -12.178) 12.178 5.081 ( 0.000 0.000 12.178) 12.178 5.181 ( 0.000 0.000 -6.591) 6.591 5.181 ( 0.000 0.000 6.591) 6.591 5.646 ( 0.000 0.000 -2.651) 2.651 5.646 ( 0.000 0.000 2.651) 2.651 5.766 ( 0.000 0.000 -28.280) 28.280 5.766 ( 0.000 0.000 28.280) 28.280 6.393 ( 0.000 0.000 -6.594) 6.594 6.393 ( 0.000 0.000 6.594) 6.594 7.902 ( 0.000 0.000 -20.061) 20.061 7.902 ( 0.000 0.000 20.061) 20.061 8.104 ( 0.000 0.000 -6.031) 6.031 8.104 ( 0.000 0.000 6.031) 6.031 8.401 ( 0.000 0.000 -2.452) 2.452 8.401 ( 0.000 0.000 2.452) 2.452 8.835 ( 0.000 0.000 -3.217) 3.217 8.835 ( 0.000 0.000 3.217) 3.217 8.936 ( 0.000 0.000 -6.266) 6.266 8.936 ( 0.000 0.000 6.266) 6.266 8.964 ( 0.000 0.000 -3.677) 3.677 8.964 ( 0.000 0.000 3.677) 3.677 9.916 ( 0.000 0.000 -0.893) 0.893 9.916 ( 0.000 0.000 0.893) 0.893 10.261 ( 0.000 0.000 -5.844) 5.844 10.261 ( 0.000 0.000 5.844) 5.844 11.013 ( 0.000 0.000 -0.072) 0.072 11.013 ( 0.000 0.000 0.072) 0.072 11.177 ( 0.000 0.000 -24.938) 24.938 11.177 ( 0.000 0.000 24.938) 24.938 11.745 ( 0.000 0.000 -12.923) 12.923 11.745 ( 0.000 0.000 12.923) 12.923 14.021 ( 0.000 0.000 -7.883) 7.883 14.021 ( 0.000 0.000 7.883) 7.883 15.472 ( 0.000 0.000 -10.997) 10.997 15.472 ( 0.000 0.000 10.997) 10.997 15.481 ( 0.000 0.000 -18.244) 18.244 15.481 ( 0.000 0.000 18.244) 18.244 17.325 ( 0.000 0.000 -3.102) 3.102 17.325 ( 0.000 0.000 3.102) 3.102 17.463 ( 0.000 0.000 -0.405) 0.405 17.463 ( 0.000 0.000 0.405) 0.405 18.398 ( 0.000 0.000 -4.584) 4.584 18.398 ( 0.000 0.000 4.584) 4.584 18.634 ( 0.000 0.000 -3.601) 3.601 18.634 ( 0.000 0.000 3.601) 3.601 18.693 ( 0.000 0.000 -1.036) 1.036 18.693 ( 0.000 0.000 1.036) 1.036 19.455 ( 0.000 0.000 -3.426) 3.426 19.455 ( 0.000 0.000 3.426) 3.426 20.137 ( 0.000 0.000 -0.297) 0.297 20.137 ( 0.000 0.000 0.297) 0.297 20.833 ( 0.000 0.000 -0.128) 0.128 20.833 ( 0.000 0.000 0.128) 0.128 27.641 ( 0.000 0.000 -4.853) 4.853 27.641 ( 0.000 0.000 4.853) 4.853 27.780 ( 0.000 0.000 -2.738) 2.738 27.780 ( 0.000 0.000 2.738) 2.738 36.448 ( 0.000 0.000 -3.049) 3.049 36.448 ( 0.000 0.000 3.049) 3.049 36.573 ( 0.000 0.000 -2.408) 2.408 36.573 ( 0.000 0.000 2.408) 2.408 36.693 ( 0.000 0.000 -12.252) 12.252 36.693 ( 0.000 0.000 12.252) 12.252 38.558 ( 0.000 0.000 -0.003) 0.003 38.558 ( 0.000 0.000 0.003) 0.003 ======================= Grid point 191 (62/80) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -7.069 0.000 -17.685) 19.045 1.217 ( -7.069 0.000 17.685) 19.045 1.436 ( 1.693 0.000 -13.774) 13.878 1.436 ( 1.693 0.000 13.774) 13.878 1.855 ( 0.502 0.000 -4.225) 4.255 1.855 ( 0.502 0.000 4.225) 4.255 2.028 ( 0.023 0.000 -8.363) 8.363 2.028 ( 0.023 0.000 8.363) 8.363 2.556 ( -5.294 0.000 -4.794) 7.142 2.556 ( -5.294 0.000 4.794) 7.142 2.598 ( 0.796 0.000 -10.021) 10.052 2.598 ( 0.796 0.000 10.021) 10.052 3.263 ( 3.797 0.000 -2.433) 4.509 3.263 ( 3.797 0.000 2.433) 4.509 3.549 ( 4.542 0.000 -12.615) 13.408 3.549 ( 4.542 0.000 12.615) 13.408 3.941 ( 0.178 0.000 -1.011) 1.027 3.941 ( 0.178 0.000 1.011) 1.027 5.099 ( 1.654 0.000 -10.502) 10.632 5.099 ( 1.654 0.000 10.502) 10.632 5.187 ( 0.574 0.000 -5.997) 6.025 5.187 ( 0.574 0.000 5.997) 6.025 5.646 ( -0.034 0.000 -2.050) 2.050 5.646 ( -0.034 0.000 2.050) 2.050 5.776 ( 0.704 0.000 -23.808) 23.819 5.776 ( 0.704 0.000 23.808) 23.819 6.374 ( -1.681 0.000 -6.235) 6.457 6.374 ( -1.681 0.000 6.235) 6.457 7.944 ( 4.140 0.000 -20.643) 21.054 7.944 ( 4.140 0.000 20.643) 21.054 8.121 ( 1.534 0.000 -6.933) 7.100 8.121 ( 1.534 0.000 6.933) 7.100 8.406 ( 0.464 0.000 -3.218) 3.251 8.406 ( 0.464 0.000 3.218) 3.251 8.821 ( -1.285 0.000 -3.504) 3.732 8.821 ( -1.285 0.000 3.504) 3.732 8.871 ( -5.284 0.000 -4.440) 6.902 8.871 ( -5.284 0.000 4.440) 6.902 8.974 ( 0.314 0.000 -4.524) 4.534 8.974 ( 0.314 0.000 4.524) 4.534 9.966 ( 4.344 0.000 -1.733) 4.677 9.966 ( 4.344 0.000 1.733) 4.677 10.304 ( 4.018 0.000 -5.684) 6.961 10.304 ( 4.018 0.000 5.684) 6.961 10.965 ( -16.222 0.000 -17.204) 23.646 10.965 ( -16.222 0.000 17.204) 23.646 10.991 ( -2.152 0.000 -0.774) 2.287 10.991 ( -2.152 0.000 0.774) 2.287 11.911 ( 12.026 0.000 -15.520) 19.634 11.911 ( 12.026 0.000 15.520) 19.634 13.981 ( -3.568 0.000 -6.005) 6.985 13.981 ( -3.568 0.000 6.005) 6.985 15.462 ( -0.340 0.000 -10.875) 10.880 15.462 ( -0.340 0.000 10.875) 10.880 15.486 ( 0.409 0.000 -16.641) 16.646 15.486 ( 0.409 0.000 16.641) 16.646 17.283 ( -3.693 0.000 -3.168) 4.865 17.283 ( -3.693 0.000 3.168) 4.865 17.447 ( -2.337 0.000 -6.370) 6.785 17.447 ( -2.337 0.000 6.370) 6.785 18.399 ( 1.186 0.000 -4.146) 4.312 18.399 ( 1.186 0.000 4.146) 4.312 18.693 ( 5.350 0.000 -3.583) 6.439 18.693 ( 5.350 0.000 3.583) 6.439 18.725 ( 2.173 0.000 -0.713) 2.287 18.725 ( 2.173 0.000 0.713) 2.287 19.427 ( -2.691 0.000 -3.423) 4.354 19.427 ( -2.691 0.000 3.423) 4.354 20.176 ( 3.581 0.000 -1.191) 3.774 20.176 ( 3.581 0.000 1.191) 3.774 20.804 ( -2.767 0.000 -0.376) 2.792 20.804 ( -2.767 0.000 0.376) 2.792 27.637 ( -0.325 0.000 -3.799) 3.813 27.637 ( -0.325 0.000 3.799) 3.813 27.794 ( 1.160 0.000 -1.970) 2.286 27.794 ( 1.160 0.000 1.970) 2.286 36.453 ( 0.536 0.000 -3.029) 3.076 36.453 ( 0.536 0.000 3.029) 3.076 36.567 ( -0.561 0.000 -2.462) 2.525 36.567 ( -0.561 0.000 2.462) 2.525 36.751 ( 5.284 0.000 -12.208) 13.303 36.751 ( 5.284 0.000 12.208) 13.303 38.454 ( -9.296 0.000 -2.131) 9.537 38.454 ( -9.296 0.000 2.131) 9.537 ======================= Grid point 193 (63/80) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -8.946 0.000 -27.126) 28.563 1.046 ( -8.946 0.000 27.126) 28.563 1.476 ( 1.878 0.000 -8.983) 9.177 1.476 ( 1.878 0.000 8.983) 9.177 1.868 ( 0.756 0.000 -3.069) 3.161 1.868 ( 0.756 0.000 3.069) 3.161 2.033 ( 1.572 0.000 -5.691) 5.904 2.033 ( 1.572 0.000 5.691) 5.904 2.438 ( -6.289 0.000 -4.207) 7.566 2.438 ( -6.289 0.000 4.207) 7.566 2.617 ( 0.983 0.000 -6.932) 7.001 2.617 ( 0.983 0.000 6.932) 7.001 3.342 ( 3.455 0.000 -2.552) 4.295 3.342 ( 3.455 0.000 2.552) 4.295 3.644 ( 4.022 0.000 -7.731) 8.715 3.644 ( 4.022 0.000 7.731) 8.715 3.945 ( 0.241 0.000 -0.911) 0.942 3.945 ( 0.241 0.000 0.911) 0.942 5.142 ( 2.314 0.000 -6.636) 7.028 5.142 ( 2.314 0.000 6.636) 7.028 5.203 ( 0.962 0.000 -4.297) 4.403 5.203 ( 0.962 0.000 4.297) 4.403 5.644 ( -0.200 0.000 -1.081) 1.099 5.644 ( -0.200 0.000 1.081) 1.099 5.787 ( 0.315 0.000 -13.947) 13.951 5.787 ( 0.315 0.000 13.947) 13.951 6.332 ( -2.229 0.000 -4.984) 5.459 6.332 ( -2.229 0.000 4.984) 5.459 8.056 ( 5.576 0.000 -17.144) 18.028 8.056 ( 5.576 0.000 17.144) 18.028 8.168 ( 3.656 0.000 -10.414) 11.037 8.168 ( 3.656 0.000 10.414) 11.037 8.418 ( 0.671 0.000 -3.569) 3.631 8.418 ( 0.671 0.000 3.569) 3.631 8.731 ( -8.162 0.000 -6.397) 10.370 8.731 ( -8.162 0.000 6.397) 10.370 8.790 ( -1.561 0.000 -3.447) 3.784 8.790 ( -1.561 0.000 3.447) 3.784 8.986 ( 1.153 0.000 -3.238) 3.437 8.986 ( 1.153 0.000 3.238) 3.437 10.068 ( 5.106 0.000 -5.887) 7.793 10.068 ( 5.106 0.000 5.887) 7.793 10.413 ( 6.157 0.000 -4.915) 7.879 10.413 ( 6.157 0.000 4.915) 7.879 10.619 ( -16.166 0.000 -8.489) 18.259 10.619 ( -16.166 0.000 8.489) 18.259 10.927 ( -3.926 0.000 -1.494) 4.201 10.927 ( -3.926 0.000 1.494) 4.201 12.148 ( 10.111 0.000 -12.735) 16.261 12.148 ( 10.111 0.000 12.735) 16.261 13.894 ( -4.324 0.000 -3.429) 5.518 13.894 ( -4.324 0.000 3.429) 5.518 15.480 ( 2.053 0.000 -8.389) 8.636 15.480 ( 2.053 0.000 8.389) 8.636 15.496 ( 0.536 0.000 -11.852) 11.864 15.496 ( 0.536 0.000 11.852) 11.864 17.196 ( -4.164 0.000 -2.700) 4.963 17.196 ( -4.164 0.000 2.700) 4.963 17.353 ( -6.141 0.000 -6.891) 9.230 17.353 ( -6.141 0.000 6.891) 9.230 18.465 ( 4.672 0.000 -2.368) 5.238 18.465 ( 4.672 0.000 2.368) 5.238 18.753 ( 0.326 0.000 -0.604) 0.686 18.753 ( 0.326 0.000 0.604) 0.686 18.833 ( 7.736 0.000 -3.448) 8.470 18.833 ( 7.736 0.000 3.448) 8.470 19.347 ( -4.888 0.000 -3.337) 5.919 19.347 ( -4.888 0.000 3.337) 5.919 20.270 ( 5.183 0.000 -2.353) 5.692 20.270 ( 5.183 0.000 2.353) 5.692 20.728 ( -4.334 0.000 -1.143) 4.483 20.728 ( -4.334 0.000 1.143) 4.483 27.630 ( -0.288 0.000 -2.124) 2.143 27.630 ( -0.288 0.000 2.124) 2.143 27.819 ( 1.130 0.000 -0.924) 1.459 27.819 ( 1.130 0.000 0.924) 1.459 36.469 ( 0.923 0.000 -2.894) 3.037 36.469 ( 0.923 0.000 2.894) 3.037 36.551 ( -0.955 0.000 -2.517) 2.692 36.551 ( -0.955 0.000 2.517) 2.692 36.885 ( 6.927 0.000 -10.540) 12.612 36.885 ( 6.927 0.000 10.540) 12.612 38.229 ( -11.194 0.000 -4.631) 12.114 38.229 ( -11.194 0.000 4.631) 12.114 ======================= Grid point 195 (64/80) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -4.775 0.000 -14.427) 15.197 0.890 ( -4.775 0.000 14.427) 15.197 1.504 ( 0.751 0.000 -3.048) 3.139 1.504 ( 0.751 0.000 3.048) 3.139 1.881 ( 0.386 0.000 -1.129) 1.193 1.881 ( 0.386 0.000 1.129) 1.193 2.116 ( 5.951 0.000 -7.084) 9.252 2.116 ( 5.951 0.000 7.084) 9.252 2.293 ( -7.342 0.000 -5.200) 8.997 2.293 ( -7.342 0.000 5.200) 8.997 2.633 ( 0.434 0.000 -2.471) 2.509 2.633 ( 0.434 0.000 2.471) 2.509 3.392 ( 1.261 0.000 -1.084) 1.663 3.392 ( 1.261 0.000 1.084) 1.663 3.701 ( 1.442 0.000 -2.563) 2.941 3.701 ( 1.442 0.000 2.563) 2.941 3.949 ( 0.114 0.000 -0.383) 0.400 3.949 ( 0.114 0.000 0.383) 0.400 5.181 ( 1.147 0.000 -2.237) 2.514 5.181 ( 1.147 0.000 2.237) 2.514 5.221 ( 0.540 0.000 -1.599) 1.687 5.221 ( 0.540 0.000 1.599) 1.687 5.639 ( -0.167 0.000 -0.431) 0.462 5.639 ( -0.167 0.000 0.431) 0.462 5.790 ( 0.017 0.000 -4.294) 4.294 5.790 ( 0.017 0.000 4.294) 4.294 6.295 ( -1.040 0.000 -2.046) 2.295 6.295 ( -1.040 0.000 2.046) 2.295 8.118 ( 0.935 0.000 -3.872) 3.983 8.118 ( 0.935 0.000 3.872) 3.983 8.298 ( 7.416 0.000 -12.530) 14.560 8.298 ( 7.416 0.000 12.530) 14.560 8.430 ( 0.339 0.000 -1.668) 1.702 8.430 ( 0.339 0.000 1.668) 1.702 8.554 ( -8.056 0.000 -8.966) 12.053 8.554 ( -8.056 0.000 8.966) 12.053 8.765 ( -0.693 0.000 -1.573) 1.719 8.765 ( -0.693 0.000 1.573) 1.719 9.017 ( 1.281 0.000 -0.667) 1.444 9.017 ( 1.281 0.000 0.667) 1.444 10.174 ( 5.651 0.000 -9.038) 10.659 10.174 ( 5.651 0.000 9.038) 10.659 10.338 ( -10.634 0.000 -6.841) 12.645 10.338 ( -10.634 0.000 6.841) 12.645 10.529 ( 4.085 0.000 -2.534) 4.807 10.529 ( 4.085 0.000 2.534) 4.807 10.846 ( -3.121 0.000 -1.291) 3.378 10.846 ( -3.121 0.000 1.291) 3.378 12.300 ( 4.097 0.000 -5.022) 6.481 12.300 ( 4.097 0.000 5.022) 6.481 13.824 ( -2.009 0.000 -1.720) 2.645 13.824 ( -2.009 0.000 1.720) 2.645 15.505 ( 0.249 0.000 -4.334) 4.341 15.505 ( 0.249 0.000 4.334) 4.341 15.525 ( 1.644 0.000 -3.161) 3.563 15.525 ( 1.644 0.000 3.161) 3.563 17.132 ( -1.740 0.000 -1.099) 2.058 17.132 ( -1.740 0.000 1.099) 2.058 17.243 ( -3.375 0.000 -2.900) 4.450 17.243 ( -3.375 0.000 2.900) 4.450 18.554 ( 3.023 0.000 -0.819) 3.132 18.554 ( 3.023 0.000 0.819) 3.132 18.743 ( -0.869 0.000 -0.417) 0.964 18.743 ( -0.869 0.000 0.417) 0.964 18.983 ( 5.738 0.000 -2.410) 6.224 18.983 ( 5.738 0.000 2.410) 6.224 19.240 ( -4.594 0.000 -2.370) 5.169 19.240 ( -4.594 0.000 2.370) 5.169 20.366 ( 3.341 0.000 -1.632) 3.719 20.366 ( 3.341 0.000 1.632) 3.719 20.644 ( -3.016 0.000 -1.056) 3.196 20.644 ( -3.016 0.000 1.056) 3.196 27.626 ( -0.107 0.000 -0.682) 0.690 27.626 ( -0.107 0.000 0.682) 0.690 27.836 ( 0.427 0.000 -0.266) 0.503 27.836 ( 0.427 0.000 0.266) 0.503 36.488 ( 0.787 0.000 -1.953) 2.105 36.488 ( 0.787 0.000 1.953) 2.105 36.531 ( -0.801 0.000 -1.823) 1.991 36.531 ( -0.801 0.000 1.823) 1.991 37.001 ( 3.488 0.000 -4.643) 5.807 37.001 ( 3.488 0.000 4.643) 5.807 38.048 ( -5.190 0.000 -2.747) 5.872 38.048 ( -5.190 0.000 2.747) 5.872 ======================= Grid point 203 (65/80) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.000 -1.042 -2.876) 3.059 1.278 ( 0.000 -1.042 2.876) 3.059 1.453 ( 0.000 2.511 -9.302) 9.635 1.453 ( 0.000 2.511 9.302) 9.635 1.804 ( 0.000 -0.275 -2.504) 2.519 1.804 ( 0.000 -0.275 2.504) 2.519 2.194 ( 0.000 10.833 -8.568) 13.812 2.194 ( 0.000 10.833 8.568) 13.812 2.613 ( 0.000 -0.931 -4.023) 4.129 2.613 ( 0.000 -0.931 4.023) 4.129 2.795 ( 0.000 16.567 -7.401) 18.145 2.795 ( 0.000 16.567 7.401) 18.145 3.196 ( 0.000 -0.935 -0.545) 1.083 3.196 ( 0.000 -0.935 0.545) 1.083 3.496 ( 0.000 0.428 -12.695) 12.702 3.496 ( 0.000 0.428 12.695) 12.702 4.042 ( 0.000 8.799 -2.661) 9.192 4.042 ( 0.000 8.799 2.661) 9.192 5.064 ( 0.000 1.287 -12.662) 12.727 5.064 ( 0.000 1.287 12.662) 12.727 5.307 ( 0.000 8.131 -5.477) 9.803 5.307 ( 0.000 8.131 5.477) 9.803 5.518 ( 0.000 -5.894 -12.718) 14.018 5.518 ( 0.000 -5.894 12.718) 14.018 5.924 ( 0.000 9.877 -17.162) 19.801 5.924 ( 0.000 9.877 17.162) 19.801 6.409 ( 0.000 1.846 -5.913) 6.195 6.409 ( 0.000 1.846 5.913) 6.195 7.808 ( 0.000 -9.700 -16.933) 19.514 7.808 ( 0.000 -9.700 16.933) 19.514 7.970 ( 0.000 -7.197 -5.366) 8.977 7.970 ( 0.000 -7.197 5.366) 8.977 8.432 ( 0.000 -1.590 -2.032) 2.580 8.432 ( 0.000 -1.590 2.032) 2.580 8.825 ( 0.000 -3.877 -0.470) 3.906 8.825 ( 0.000 -3.877 0.470) 3.906 8.910 ( 0.000 -2.439 -3.728) 4.455 8.910 ( 0.000 -2.439 3.728) 4.455 9.028 ( 0.000 7.840 -10.237) 12.894 9.028 ( 0.000 7.840 10.237) 12.894 9.825 ( 0.000 -7.715 -1.199) 7.808 9.825 ( 0.000 -7.715 1.199) 7.808 10.307 ( 0.000 3.623 -5.206) 6.343 10.307 ( 0.000 3.623 5.206) 6.343 10.856 ( 0.000 -9.867 -12.363) 15.818 10.856 ( 0.000 -9.867 12.363) 15.818 11.247 ( 0.000 3.179 -11.120) 11.565 11.247 ( 0.000 3.179 11.120) 11.565 11.754 ( 0.000 0.881 -11.502) 11.536 11.754 ( 0.000 0.881 11.502) 11.536 13.967 ( 0.000 -4.698 -5.554) 7.274 13.967 ( 0.000 -4.698 5.554) 7.274 15.365 ( 0.000 -3.642 -13.291) 13.781 15.365 ( 0.000 -3.642 13.291) 13.781 15.715 ( 0.000 16.084 -16.185) 22.818 15.715 ( 0.000 16.084 16.185) 22.818 17.165 ( 0.000 -12.051 -4.461) 12.850 17.165 ( 0.000 -12.051 4.461) 12.850 17.534 ( 0.000 3.739 -7.268) 8.173 17.534 ( 0.000 3.739 7.268) 8.173 18.397 ( 0.000 -0.085 -3.996) 3.997 18.397 ( 0.000 -0.085 3.996) 3.997 18.656 ( 0.000 1.701 -0.810) 1.884 18.656 ( 0.000 1.701 0.810) 1.884 18.748 ( 0.000 4.817 -2.858) 5.601 18.748 ( 0.000 4.817 2.858) 5.601 19.439 ( 0.000 -1.324 -4.299) 4.498 19.439 ( 0.000 -1.324 4.299) 4.498 20.132 ( 0.000 -0.380 -0.267) 0.464 20.132 ( 0.000 -0.380 0.267) 0.464 20.797 ( 0.000 -2.986 -0.584) 3.043 20.797 ( 0.000 -2.986 0.584) 3.043 27.638 ( 0.000 -0.260 -4.518) 4.525 27.638 ( 0.000 -0.260 4.518) 4.525 27.775 ( 0.000 -0.435 -2.538) 2.575 27.775 ( 0.000 -0.435 2.538) 2.575 36.422 ( 0.000 -2.867 -0.042) 2.867 36.422 ( 0.000 -2.867 0.042) 2.867 36.632 ( 0.000 6.078 -6.464) 8.873 36.632 ( 0.000 6.078 6.464) 8.873 36.782 ( 0.000 6.482 -12.104) 13.730 36.782 ( 0.000 6.482 12.104) 13.730 38.625 ( 0.000 5.911 -4.236) 7.273 38.625 ( 0.000 5.911 4.236) 7.273 ======================= Grid point 205 (66/80) ======================= q-point: ( 0.14 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -5.299 0.673 -15.493) 16.387 1.200 ( -5.299 0.673 15.493) 16.387 1.513 ( 3.915 3.758 -11.111) 12.365 1.513 ( 3.915 3.758 11.111) 12.365 1.799 ( -0.481 -0.796 -2.834) 2.983 1.799 ( -0.481 -0.796 2.834) 2.983 2.179 ( -1.730 9.510 -4.214) 10.545 2.179 ( -1.730 9.510 4.214) 10.545 2.553 ( -4.549 -0.007 -4.470) 6.378 2.553 ( -4.549 -0.007 4.470) 6.378 2.801 ( 0.581 16.549 -6.614) 17.831 2.801 ( 0.581 16.549 6.614) 17.831 3.235 ( 3.012 -1.767 -1.565) 3.827 3.235 ( 3.012 -1.767 1.565) 3.827 3.542 ( 3.833 -0.448 -11.086) 11.739 3.542 ( 3.833 -0.448 11.086) 11.739 4.044 ( 0.189 8.677 -2.544) 9.044 4.044 ( 0.189 8.677 2.544) 9.044 5.071 ( 0.657 1.143 -10.744) 10.824 5.071 ( 0.657 1.143 10.744) 10.824 5.325 ( 1.749 8.384 -4.899) 9.867 5.325 ( 1.749 8.384 4.899) 9.867 5.522 ( 0.318 -5.791 -9.751) 11.346 5.522 ( 0.318 -5.791 9.751) 11.346 5.924 ( -0.125 9.443 -14.910) 17.649 5.924 ( -0.125 9.443 14.910) 17.649 6.395 ( -1.242 2.171 -5.472) 6.017 6.395 ( -1.242 2.171 5.472) 6.017 7.833 ( 2.124 -11.302 -17.347) 20.813 7.833 ( 2.124 -11.302 17.347) 20.813 8.006 ( 3.397 -5.917 -4.887) 8.392 8.006 ( 3.397 -5.917 4.887) 8.392 8.434 ( 0.526 -1.038 -2.265) 2.546 8.434 ( 0.526 -1.038 2.265) 2.546 8.761 ( -4.971 -4.380 -1.593) 6.814 8.761 ( -4.971 -4.380 1.593) 6.814 8.927 ( 0.146 -1.034 -8.212) 8.278 8.927 ( 0.146 -1.034 8.212) 8.278 9.010 ( -1.145 7.212 -6.077) 9.500 9.010 ( -1.145 7.212 6.077) 9.500 9.862 ( 3.188 -8.826 -1.495) 9.503 9.862 ( 3.188 -8.826 1.495) 9.503 10.339 ( 2.806 2.236 -4.520) 5.771 10.339 ( 2.806 2.236 4.520) 5.771 10.773 ( -7.685 -8.711 -12.958) 17.403 10.773 ( -7.685 -8.711 12.958) 17.403 11.137 ( -7.510 5.794 -4.147) 10.352 11.137 ( -7.510 5.794 4.147) 10.352 11.922 ( 12.856 0.871 -14.000) 19.027 11.922 ( 12.856 0.871 14.000) 19.027 13.919 ( -4.283 -5.276 -4.529) 8.166 13.919 ( -4.283 -5.276 4.529) 8.166 15.388 ( 2.272 -2.191 -11.953) 12.363 15.388 ( 2.272 -2.191 11.953) 12.363 15.699 ( -1.364 15.339 -15.128) 21.587 15.699 ( -1.364 15.339 15.128) 21.587 17.163 ( -0.414 -10.574 -4.508) 11.503 17.163 ( -0.414 -10.574 4.508) 11.503 17.494 ( -3.984 3.553 -5.663) 7.783 17.494 ( -3.984 3.553 5.663) 7.783 18.394 ( 0.475 -0.256 -3.890) 3.927 18.394 ( 0.475 -0.256 3.890) 3.927 18.676 ( 1.963 0.055 -0.761) 2.106 18.676 ( 1.963 0.055 0.761) 2.106 18.798 ( 3.880 4.660 -2.378) 6.513 18.798 ( 3.880 4.660 2.378) 6.513 19.413 ( -2.524 -1.213 -4.129) 4.989 19.413 ( -2.524 -1.213 4.129) 4.989 20.170 ( 3.484 -0.491 -1.016) 3.662 20.170 ( 3.484 -0.491 1.016) 3.662 20.769 ( -2.650 -2.879 -0.878) 4.010 20.769 ( -2.650 -2.879 0.878) 4.010 27.634 ( -0.357 -0.263 -3.635) 3.662 27.634 ( -0.357 -0.263 3.635) 3.662 27.787 ( 1.009 -0.607 -1.875) 2.214 27.787 ( 1.009 -0.607 1.875) 2.214 36.437 ( 1.309 -2.119 -0.560) 2.553 36.437 ( 1.309 -2.119 0.560) 2.553 36.635 ( -0.113 6.237 -5.811) 8.525 36.635 ( -0.113 6.237 5.811) 8.525 36.821 ( 4.020 5.583 -11.930) 13.771 36.821 ( 4.020 5.583 11.930) 13.771 38.511 ( -10.296 5.101 -1.894) 11.646 38.511 ( -10.296 5.101 1.894) 11.646 ======================= Grid point 207 (67/80) ======================= q-point: ( 0.29 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -3.643 6.423 -20.304) 21.605 1.106 ( -3.643 6.423 20.304) 21.605 1.577 ( 1.918 6.218 -9.401) 11.434 1.577 ( 1.918 6.218 9.401) 11.434 1.791 ( 0.218 -2.915 -3.317) 4.422 1.791 ( 0.218 -2.915 3.317) 4.422 2.137 ( -1.509 5.739 -5.152) 7.858 2.137 ( -1.509 5.739 5.152) 7.858 2.460 ( -4.494 2.668 -4.667) 7.007 2.460 ( -4.494 2.668 4.667) 7.007 2.816 ( 0.784 16.667 -4.798) 17.362 2.816 ( 0.784 16.667 4.798) 17.362 3.294 ( 2.340 -3.719 -1.673) 4.702 3.294 ( 2.340 -3.719 1.673) 4.702 3.624 ( 3.634 -1.557 -7.052) 8.084 3.624 ( 3.634 -1.557 7.052) 8.084 4.050 ( 0.359 8.420 -1.961) 8.653 4.050 ( 0.359 8.420 1.961) 8.653 5.091 ( 1.231 1.046 -6.665) 6.858 5.091 ( 1.231 1.046 6.665) 6.858 5.373 ( 2.740 9.114 -3.362) 10.093 5.373 ( 2.740 9.114 3.362) 10.093 5.524 ( -0.255 -5.814 -4.190) 7.171 5.524 ( -0.255 -5.814 4.190) 7.171 5.913 ( -0.983 7.993 -9.391) 12.371 5.913 ( -0.983 7.993 9.391) 12.371 6.365 ( -1.449 3.260 -4.203) 5.513 6.365 ( -1.449 3.260 4.203) 5.513 7.877 ( 1.730 -15.277 -13.471) 20.442 7.877 ( 1.730 -15.277 13.471) 20.442 8.098 ( 5.208 -3.936 -5.537) 8.560 8.098 ( 5.208 -3.936 5.537) 8.560 8.466 ( 2.380 0.907 -3.499) 4.327 8.466 ( 2.380 0.907 3.499) 4.327 8.648 ( -5.527 -3.832 -1.978) 7.010 8.648 ( -5.527 -3.832 1.978) 7.010 8.887 ( -3.575 2.930 -7.828) 9.091 8.887 ( -3.575 2.930 7.828) 9.091 9.012 ( 1.369 3.759 -2.205) 4.568 9.012 ( 1.369 3.759 2.205) 4.568 9.940 ( 4.198 -10.718 -4.349) 12.305 9.940 ( 4.198 -10.718 4.349) 12.305 10.376 ( -1.834 -4.847 -1.386) 5.364 10.376 ( -1.834 -4.847 1.386) 5.364 10.612 ( -4.462 1.376 -8.900) 10.050 10.612 ( -4.462 1.376 8.900) 10.050 10.992 ( -6.632 4.950 -0.472) 8.289 10.992 ( -6.632 4.950 0.472) 8.289 12.191 ( 12.138 3.727 -12.348) 17.711 12.191 ( 12.138 3.727 12.348) 17.711 13.814 ( -5.338 -6.835 -3.965) 9.536 13.814 ( -5.338 -6.835 3.965) 9.536 15.457 ( 4.123 0.255 -7.928) 8.940 15.457 ( 4.123 0.255 7.928) 8.940 15.669 ( -1.385 13.397 -11.464) 17.687 15.669 ( -1.385 13.397 11.464) 17.687 17.146 ( -0.915 -7.168 -4.151) 8.333 17.146 ( -0.915 -7.168 4.151) 8.333 17.374 ( -7.130 3.737 -2.370) 8.392 17.374 ( -7.130 3.737 2.370) 8.392 18.437 ( 3.450 -1.776 -2.202) 4.461 18.437 ( 3.450 -1.776 2.202) 4.461 18.717 ( 1.367 -1.669 -0.556) 2.228 18.717 ( 1.367 -1.669 0.556) 2.228 18.890 ( 5.004 3.315 -2.494) 6.499 18.890 ( 5.004 3.315 2.494) 6.499 19.341 ( -4.229 -0.562 -3.690) 5.640 19.341 ( -4.229 -0.562 3.690) 5.640 20.263 ( 5.189 -0.629 -2.067) 5.621 20.263 ( 5.189 -0.629 2.067) 5.621 20.695 ( -4.321 -2.756 -1.416) 5.317 20.695 ( -4.321 -2.756 1.416) 5.317 27.626 ( -0.296 -0.262 -2.112) 2.149 27.626 ( -0.296 -0.262 2.112) 2.149 27.809 ( 1.003 -0.896 -0.912) 1.625 27.809 ( 1.003 -0.896 0.912) 1.625 36.471 ( 1.878 -0.408 -1.279) 2.309 36.471 ( 1.878 -0.408 1.279) 2.309 36.618 ( -1.484 5.522 -3.780) 6.855 36.618 ( -1.484 5.522 3.780) 6.855 36.941 ( 6.987 5.202 -9.748) 13.073 36.941 ( 6.987 5.202 9.748) 13.073 38.256 ( -13.004 2.561 -2.243) 13.442 38.256 ( -13.004 2.561 2.243) 13.442 ======================= Grid point 209 (68/80) ======================= q-point: ( 0.43 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -1.518 13.496 -10.162) 16.962 1.051 ( -1.518 13.496 10.162) 16.962 1.591 ( -0.083 6.238 -3.385) 7.097 1.591 ( -0.083 6.238 3.385) 7.097 1.812 ( 1.148 -4.045 -1.040) 4.332 1.812 ( 1.148 -4.045 1.040) 4.332 2.134 ( 0.827 0.013 -5.221) 5.286 2.134 ( 0.827 0.013 5.221) 5.286 2.373 ( -3.236 7.277 -3.524) 8.709 2.373 ( -3.236 7.277 3.524) 8.709 2.829 ( 0.390 16.846 -1.806) 16.947 2.829 ( 0.390 16.846 1.806) 16.947 3.326 ( 0.761 -5.212 -0.695) 5.313 3.326 ( 0.761 -5.212 0.695) 5.313 3.677 ( 1.338 -2.032 -2.370) 3.396 3.677 ( 1.338 -2.032 2.370) 3.396 4.057 ( 0.204 8.238 -0.748) 8.275 4.057 ( 0.204 8.238 0.748) 8.275 5.114 ( 0.754 1.234 -2.250) 2.675 5.114 ( 0.754 1.234 2.250) 2.675 5.426 ( 1.894 11.592 -1.563) 11.849 5.426 ( 1.894 11.592 1.563) 11.849 5.511 ( -0.834 -7.812 -0.995) 7.919 5.511 ( -0.834 -7.812 0.995) 7.919 5.892 ( -0.702 6.214 -3.101) 6.980 5.892 ( -0.702 6.214 3.101) 6.980 6.343 ( -0.618 4.458 -1.673) 4.801 6.343 ( -0.618 4.458 1.673) 4.801 7.898 ( 0.398 -17.761 -4.722) 18.382 7.898 ( 0.398 -17.761 4.722) 18.382 8.201 ( 3.836 -4.282 -4.428) 7.257 8.201 ( 3.836 -4.282 4.428) 7.257 8.475 ( -2.276 -1.849 -2.984) 4.184 8.475 ( -2.276 -1.849 2.984) 4.184 8.592 ( 0.882 3.578 -3.261) 4.921 8.592 ( 0.882 3.578 3.261) 4.921 8.811 ( -2.933 2.673 -2.842) 4.881 8.811 ( -2.933 2.673 2.842) 4.881 9.047 ( 1.406 2.861 -1.169) 3.396 9.047 ( 1.406 2.861 1.169) 3.396 10.029 ( 4.037 -12.216 -4.875) 13.758 10.029 ( 4.037 -12.216 4.875) 13.758 10.248 ( -6.836 -6.185 -2.251) 9.490 10.248 ( -6.836 -6.185 2.251) 9.490 10.636 ( 3.445 6.763 -3.466) 8.344 10.636 ( 3.445 6.763 3.466) 8.344 10.868 ( -4.646 2.190 -1.359) 5.313 10.868 ( -4.646 2.190 1.359) 5.313 12.379 ( 5.166 7.033 -5.207) 10.161 12.379 ( 5.166 7.033 5.207) 10.161 13.726 ( -2.569 -8.570 -2.263) 9.228 13.726 ( -2.569 -8.570 2.263) 9.228 15.534 ( 2.633 1.494 -2.524) 3.942 15.534 ( 2.633 1.494 2.524) 3.942 15.645 ( -0.893 11.785 -4.849) 12.775 15.645 ( -0.893 11.785 4.849) 12.775 17.142 ( 0.698 -5.768 -3.195) 6.630 17.142 ( 0.698 -5.768 3.195) 6.630 17.239 ( -4.851 5.365 -2.052) 7.519 17.239 ( -4.851 5.365 2.052) 7.519 18.506 ( 2.301 -3.342 -0.595) 4.101 18.506 ( 2.301 -3.342 0.595) 4.101 18.725 ( -0.194 -1.317 -0.130) 1.337 18.725 ( -0.194 -1.317 0.130) 1.337 18.988 ( 3.667 0.245 -1.778) 4.082 18.988 ( 3.667 0.245 1.778) 4.082 19.256 ( -3.259 1.082 -2.159) 4.056 19.256 ( -3.259 1.082 2.159) 4.056 20.362 ( 3.611 -0.371 -1.558) 3.950 20.362 ( 3.611 -0.371 1.558) 3.950 20.608 ( -3.274 -3.017 -1.198) 4.610 20.608 ( -3.274 -3.017 1.198) 4.610 27.622 ( -0.102 -0.245 -0.688) 0.737 27.622 ( -0.102 -0.245 0.688) 0.737 27.824 ( 0.386 -1.059 -0.263) 1.158 27.824 ( 0.386 -1.059 0.263) 1.158 36.509 ( 1.595 1.579 -1.280) 2.584 36.509 ( 1.595 1.579 1.280) 2.584 36.583 ( -1.559 3.780 -1.952) 4.531 36.583 ( -1.559 3.780 1.952) 4.531 37.067 ( 4.087 6.592 -4.364) 8.899 37.067 ( 4.087 6.592 4.364) 8.899 38.040 ( -6.426 -0.689 -2.038) 6.776 38.040 ( -6.426 -0.689 2.038) 6.776 ======================= Grid point 217 (69/80) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 0.000 1.120 -0.068) 1.122 1.279 ( 0.000 1.120 0.068) 1.122 1.516 ( 0.000 3.636 -5.201) 6.346 1.516 ( 0.000 3.636 5.201) 6.346 1.830 ( 0.000 1.440 -1.649) 2.189 1.830 ( 0.000 1.440 1.649) 2.189 2.419 ( 0.000 10.188 -5.589) 11.621 2.419 ( 0.000 10.188 5.589) 11.621 2.588 ( 0.000 -1.219 -4.050) 4.230 2.588 ( 0.000 -1.219 4.050) 4.230 3.014 ( 0.000 0.375 -1.223) 1.279 3.014 ( 0.000 0.375 1.223) 1.279 3.279 ( 0.000 8.030 -4.371) 9.143 3.279 ( 0.000 8.030 4.371) 9.143 3.545 ( 0.000 5.576 -7.202) 9.108 3.545 ( 0.000 5.576 7.202) 9.108 4.251 ( 0.000 9.114 -6.236) 11.043 4.251 ( 0.000 9.114 6.236) 11.043 5.117 ( 0.000 1.548 -13.815) 13.901 5.117 ( 0.000 1.548 13.815) 13.901 5.423 ( 0.000 6.000 -5.608) 8.213 5.423 ( 0.000 6.000 5.608) 8.213 5.580 ( 0.000 11.338 -9.769) 14.967 5.580 ( 0.000 11.338 9.769) 14.967 6.130 ( 0.000 8.884 -13.059) 15.795 6.130 ( 0.000 8.884 13.059) 15.795 6.500 ( 0.000 7.792 -3.674) 8.615 6.500 ( 0.000 7.792 3.674) 8.615 7.516 ( 0.000 -16.156 -9.787) 18.889 7.516 ( 0.000 -16.156 9.787) 18.889 7.873 ( 0.000 -2.694 -3.777) 4.640 7.873 ( 0.000 -2.694 3.777) 4.640 8.314 ( 0.000 -8.762 -3.372) 9.388 8.314 ( 0.000 -8.762 3.372) 9.388 8.582 ( 0.000 -17.260 -2.800) 17.486 8.582 ( 0.000 -17.260 2.800) 17.486 8.905 ( 0.000 0.112 -2.149) 2.152 8.905 ( 0.000 0.112 2.149) 2.152 9.188 ( 0.000 5.141 -9.320) 10.644 9.188 ( 0.000 5.141 9.320) 10.644 9.646 ( 0.000 -7.805 -1.787) 8.007 9.646 ( 0.000 -7.805 1.787) 8.007 10.344 ( 0.000 -2.027 -0.832) 2.191 10.344 ( 0.000 -2.027 0.832) 2.191 10.730 ( 0.000 0.076 -12.624) 12.624 10.730 ( 0.000 0.076 12.624) 12.624 11.302 ( 0.000 2.711 -2.806) 3.902 11.302 ( 0.000 2.711 2.806) 3.902 11.772 ( 0.000 0.457 -7.707) 7.721 11.772 ( 0.000 0.457 7.707) 7.721 13.853 ( 0.000 -5.244 -1.129) 5.364 13.853 ( 0.000 -5.244 1.129) 5.364 15.340 ( 0.000 1.315 -11.479) 11.554 15.340 ( 0.000 1.315 11.479) 11.554 16.122 ( 0.000 20.582 -13.871) 24.820 16.122 ( 0.000 20.582 13.871) 24.820 16.893 ( 0.000 -11.840 -4.528) 12.677 16.893 ( 0.000 -11.840 4.528) 12.677 17.564 ( 0.000 -1.553 -7.309) 7.472 17.564 ( 0.000 -1.553 7.309) 7.472 18.388 ( 0.000 -0.960 -3.190) 3.331 18.388 ( 0.000 -0.960 3.190) 3.331 18.697 ( 0.000 2.024 -0.272) 2.042 18.697 ( 0.000 2.024 0.272) 2.042 18.865 ( 0.000 5.525 -2.332) 5.997 18.865 ( 0.000 5.525 2.332) 5.997 19.407 ( 0.000 -1.547 -5.479) 5.693 19.407 ( 0.000 -1.547 5.479) 5.693 20.124 ( 0.000 -0.286 -0.115) 0.308 20.124 ( 0.000 -0.286 0.115) 0.308 20.730 ( 0.000 -2.949 -1.131) 3.158 20.730 ( 0.000 -2.949 1.131) 3.158 27.632 ( 0.000 -0.303 -3.528) 3.541 27.632 ( 0.000 -0.303 3.528) 3.541 27.763 ( 0.000 -0.613 -1.953) 2.047 27.763 ( 0.000 -0.613 1.953) 2.047 36.356 ( 0.000 -2.973 -1.476) 3.320 36.356 ( 0.000 -2.973 1.476) 3.320 36.772 ( 0.000 6.250 -11.582) 13.161 36.772 ( 0.000 6.250 11.582) 13.161 36.909 ( 0.000 4.688 -15.180) 15.888 36.909 ( 0.000 4.688 15.180) 15.888 38.774 ( 0.000 7.274 -9.416) 11.898 38.774 ( 0.000 7.274 9.416) 11.898 ======================= Grid point 219 (70/80) ======================= q-point: ( 0.14 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -0.477 4.366 -8.164) 9.271 1.262 ( -0.477 4.366 8.164) 9.271 1.562 ( 3.628 2.105 -6.494) 7.731 1.562 ( 3.628 2.105 6.494) 7.731 1.828 ( -0.257 1.899 -1.832) 2.651 1.828 ( -0.257 1.899 1.832) 2.651 2.361 ( -5.723 6.695 -0.464) 8.819 2.361 ( -5.723 6.695 0.464) 8.819 2.570 ( -0.830 2.421 -4.978) 5.598 2.570 ( -0.830 2.421 4.978) 5.598 3.038 ( 1.974 0.566 -1.922) 2.812 3.038 ( 1.974 0.566 1.922) 2.812 3.299 ( 1.427 8.826 -3.563) 9.625 3.299 ( 1.427 8.826 3.563) 9.625 3.561 ( 1.530 3.713 -6.561) 7.692 3.561 ( 1.530 3.713 6.561) 7.692 4.244 ( -0.633 8.628 -5.526) 10.265 4.244 ( -0.633 8.628 5.526) 10.265 5.135 ( 1.677 1.706 -12.855) 13.076 5.135 ( 1.677 1.706 12.855) 13.076 5.407 ( -1.310 4.888 -6.852) 8.518 5.407 ( -1.310 4.888 6.852) 8.518 5.612 ( 2.749 12.233 -6.732) 14.231 5.612 ( 2.749 12.233 6.732) 14.231 6.121 ( -1.073 8.512 -10.751) 13.754 6.121 ( -1.073 8.512 10.751) 13.754 6.490 ( -0.781 7.650 -3.268) 8.355 6.490 ( -0.781 7.650 3.268) 8.355 7.514 ( -0.315 -17.111 -11.061) 20.378 7.514 ( -0.315 -17.111 11.061) 20.378 7.918 ( 3.988 -3.039 -4.869) 6.989 7.918 ( 3.988 -3.039 4.869) 6.989 8.337 ( 2.460 -7.809 -4.499) 9.342 8.337 ( 2.460 -7.809 4.499) 9.342 8.568 ( -1.073 -13.915 -2.009) 14.100 8.568 ( -1.073 -13.915 2.009) 14.100 8.907 ( 0.008 -0.451 -4.795) 4.816 8.907 ( 0.008 -0.451 4.795) 4.816 9.161 ( -2.298 5.226 -6.767) 8.853 9.161 ( -2.298 5.226 6.767) 8.853 9.657 ( 1.129 -8.887 -1.338) 9.058 9.657 ( 1.129 -8.887 1.338) 9.058 10.315 ( -3.047 -5.374 -2.753) 6.763 10.315 ( -3.047 -5.374 2.753) 6.763 10.700 ( -1.915 2.670 -10.038) 10.562 10.700 ( -1.915 2.670 10.038) 10.562 11.240 ( -5.311 4.379 -1.537) 7.053 11.240 ( -5.311 4.379 1.537) 7.053 11.937 ( 14.220 0.329 -10.123) 17.458 11.937 ( 14.220 0.329 10.123) 17.458 13.795 ( -5.334 -5.572 -2.672) 8.163 13.795 ( -5.334 -5.572 2.672) 8.163 15.388 ( 4.271 2.133 -10.214) 11.274 15.388 ( 4.271 2.133 10.214) 11.274 16.083 ( -3.393 19.046 -12.564) 23.068 16.083 ( -3.393 19.046 12.564) 23.068 16.908 ( 1.246 -11.271 -3.881) 11.985 16.908 ( 1.246 -11.271 3.881) 11.985 17.538 ( -2.683 -0.600 -6.450) 7.012 17.538 ( -2.683 -0.600 6.450) 7.012 18.390 ( 0.500 -0.279 -3.256) 3.306 18.390 ( 0.500 -0.279 3.256) 3.306 18.694 ( -0.035 1.403 -0.983) 1.713 18.694 ( -0.035 1.403 0.983) 1.713 18.896 ( 2.517 4.424 -2.582) 5.707 18.896 ( 2.517 4.424 2.582) 5.707 19.382 ( -2.246 -1.488 -5.047) 5.721 19.382 ( -2.246 -1.488 5.047) 5.721 20.159 ( 3.219 -0.465 -0.659) 3.318 20.159 ( 3.219 -0.465 0.659) 3.318 20.704 ( -2.495 -2.880 -1.236) 4.006 20.704 ( -2.495 -2.880 1.236) 4.006 27.629 ( -0.203 -0.096 -3.030) 3.038 27.629 ( -0.203 -0.096 3.030) 3.038 27.770 ( 0.568 -0.941 -1.576) 1.921 27.770 ( 0.568 -0.941 1.576) 1.921 36.383 ( 2.482 -2.592 -1.294) 3.815 36.383 ( 2.482 -2.592 1.294) 3.815 36.772 ( -0.743 5.749 -9.415) 11.057 36.772 ( -0.743 5.749 9.415) 11.057 36.942 ( 3.946 5.053 -13.185) 14.661 36.942 ( 3.946 5.053 13.185) 14.661 38.644 ( -11.976 6.707 -7.186) 15.493 38.644 ( -11.976 6.707 7.186) 15.493 ======================= Grid point 221 (71/80) ======================= q-point: ( 0.29 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 3.182 9.442 -10.087) 14.178 1.290 ( 3.182 9.442 10.087) 14.178 1.640 ( 3.547 0.891 -6.397) 7.368 1.640 ( 3.547 0.891 6.397) 7.368 1.811 ( -1.482 3.128 -3.730) 5.089 1.811 ( -1.482 3.128 3.730) 5.089 2.220 ( -6.678 2.342 -5.586) 9.016 2.220 ( -6.678 2.342 5.586) 9.016 2.559 ( -0.568 6.178 -4.746) 7.811 2.559 ( -0.568 6.178 4.746) 7.811 3.082 ( 2.031 -0.112 -2.063) 2.897 3.082 ( 2.031 -0.112 2.063) 2.897 3.322 ( 0.780 11.782 -1.519) 11.905 3.322 ( 0.780 11.782 1.519) 11.905 3.602 ( 2.118 0.436 -4.286) 4.801 3.602 ( 2.118 0.436 4.286) 4.801 4.228 ( -0.788 7.370 -3.608) 8.243 4.228 ( -0.788 7.370 3.608) 8.243 5.184 ( 3.009 1.655 -10.779) 11.313 5.184 ( 3.009 1.655 10.779) 11.313 5.374 ( -1.958 3.275 -7.421) 8.344 5.374 ( -1.958 3.275 7.421) 8.344 5.678 ( 3.426 13.708 -3.620) 14.586 5.678 ( 3.426 13.708 3.620) 14.586 6.077 ( -3.275 7.218 -6.173) 10.046 6.077 ( -3.275 7.218 6.173) 10.046 6.480 ( 0.028 8.171 -2.202) 8.463 6.480 ( 0.028 8.171 2.202) 8.463 7.497 ( -1.264 -19.517 -9.758) 21.857 7.497 ( -1.264 -19.517 9.758) 21.857 8.013 ( 4.732 -4.426 -6.695) 9.316 8.013 ( 4.732 -4.426 6.695) 9.316 8.406 ( 3.227 -7.253 -4.026) 8.901 8.406 ( 3.227 -7.253 4.026) 8.901 8.555 ( 0.396 -5.147 -2.123) 5.582 8.555 ( 0.396 -5.147 2.123) 5.582 8.895 ( -1.494 -0.532 -7.480) 7.647 8.895 ( -1.494 -0.532 7.480) 7.647 9.116 ( -1.466 4.274 -4.052) 6.070 9.116 ( -1.466 4.274 4.052) 6.070 9.695 ( 2.613 -10.572 -2.358) 11.142 9.695 ( 2.613 -10.572 2.358) 11.142 10.214 ( -6.538 -9.222 -1.502) 11.404 10.214 ( -6.538 -9.222 1.502) 11.404 10.692 ( 1.645 5.238 -5.780) 7.972 10.692 ( 1.645 5.238 5.780) 7.972 11.102 ( -7.844 5.042 -0.711) 9.352 11.102 ( -7.844 5.042 0.711) 9.352 12.277 ( 17.056 3.645 -10.856) 20.544 12.277 ( 17.056 3.645 10.856) 20.544 13.653 ( -7.866 -7.217 -4.967) 11.774 13.653 ( -7.866 -7.217 4.967) 11.774 15.496 ( 5.648 3.458 -6.844) 9.524 15.496 ( 5.648 3.458 6.844) 9.524 16.003 ( -3.972 15.885 -9.139) 18.752 16.003 ( -3.972 15.885 9.139) 18.752 16.935 ( 1.285 -9.868 -2.762) 10.328 16.935 ( 1.285 -9.868 2.762) 10.328 17.456 ( -4.874 1.890 -4.168) 6.686 17.456 ( -4.874 1.890 4.168) 6.686 18.419 ( 2.263 0.226 -2.273) 3.215 18.419 ( 2.263 0.226 2.273) 3.215 18.697 ( 0.150 -0.316 -0.598) 0.693 18.697 ( 0.150 -0.316 0.598) 0.693 18.951 ( 2.670 2.702 -2.467) 4.529 18.951 ( 2.670 2.702 2.467) 4.529 19.324 ( -3.177 -1.112 -3.982) 5.214 19.324 ( -3.177 -1.112 3.982) 5.214 20.247 ( 5.112 -0.740 -1.403) 5.353 20.247 ( 5.112 -0.740 1.403) 5.353 20.632 ( -4.356 -2.820 -1.448) 5.387 20.632 ( -4.356 -2.820 1.448) 5.387 27.625 ( -0.163 0.254 -1.934) 1.958 27.625 ( -0.163 0.254 1.934) 1.958 27.783 ( 0.622 -1.519 -0.878) 1.861 27.783 ( 0.622 -1.519 0.878) 1.861 36.450 ( 3.897 -1.371 -0.815) 4.211 36.450 ( 3.897 -1.371 0.815) 4.211 36.727 ( -3.383 4.073 -4.100) 6.697 36.727 ( -3.383 4.073 4.100) 6.697 37.080 ( 9.003 6.972 -7.977) 13.903 37.080 ( 9.003 6.972 7.977) 13.903 38.331 ( -16.953 4.239 -3.067) 17.742 38.331 ( -16.953 4.239 3.067) 17.742 ======================= Grid point 223 (72/80) ======================= q-point: ( 0.43 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 2.750 13.686 -5.039) 14.841 1.363 ( 2.750 13.686 5.039) 14.841 1.688 ( 0.664 2.090 -4.353) 4.874 1.688 ( 0.664 2.090 4.353) 4.874 1.782 ( -0.651 2.111 -3.435) 4.084 1.782 ( -0.651 2.111 3.435) 4.084 2.121 ( -2.585 -0.794 -4.050) 4.870 2.121 ( -2.585 -0.794 4.050) 4.870 2.546 ( -0.485 8.081 -1.949) 8.327 2.546 ( -0.485 8.081 1.949) 8.327 3.111 ( 0.735 -1.860 -0.847) 2.172 3.111 ( 0.735 -1.860 0.847) 2.172 3.333 ( 0.336 15.146 -0.242) 15.152 3.333 ( 0.336 15.146 0.242) 15.152 3.635 ( 0.907 -1.303 -1.393) 2.112 3.635 ( 0.907 -1.303 1.393) 2.112 4.216 ( -0.318 6.232 -1.206) 6.356 4.216 ( -0.318 6.232 1.206) 6.356 5.253 ( 3.542 0.127 -8.525) 9.232 5.253 ( 3.542 0.127 8.525) 9.232 5.323 ( -3.013 3.386 -7.042) 8.374 5.323 ( -3.013 3.386 7.042) 8.374 5.742 ( 2.285 16.144 -1.792) 16.403 5.742 ( 2.285 16.144 1.792) 16.403 6.005 ( -2.725 4.274 -2.292) 5.563 6.005 ( -2.725 4.274 2.292) 5.563 6.486 ( 0.309 9.486 -0.799) 9.524 6.486 ( 0.309 9.486 0.799) 9.524 7.473 ( -0.755 -21.517 -3.785) 21.861 7.473 ( -0.755 -21.517 3.785) 21.861 8.092 ( 2.363 -7.010 -3.684) 8.265 8.092 ( 2.363 -7.010 3.685) 8.265 8.435 ( 0.004 -2.003 -0.950) 2.217 8.435 ( 0.004 -2.003 0.950) 2.217 8.592 ( 2.079 -3.533 -2.028) 4.574 8.592 ( 2.079 -3.533 2.028) 4.574 8.851 ( -1.993 1.799 -4.823) 5.520 8.851 ( -1.993 1.799 4.823) 5.520 9.110 ( 0.368 2.130 -3.428) 4.052 9.110 ( 0.368 2.130 3.428) 4.052 9.761 ( 3.031 -11.008 -2.739) 11.742 9.761 ( 3.031 -11.008 2.739) 11.742 10.079 ( -5.145 -9.681 -1.018) 11.010 10.079 ( -5.145 -9.681 1.018) 11.010 10.768 ( 5.198 5.502 -3.031) 8.154 10.768 ( 5.198 5.502 3.031) 8.154 10.936 ( -7.520 3.916 -1.455) 8.603 10.936 ( -7.520 3.916 1.455) 8.603 12.564 ( 8.749 9.474 -5.764) 14.125 12.564 ( 8.749 9.474 5.764) 14.125 13.507 ( -4.951 -10.992 -3.573) 12.574 13.507 ( -4.951 -10.992 3.573) 12.574 15.591 ( 2.903 4.093 -2.453) 5.585 15.591 ( 2.902 4.093 2.453) 5.585 15.937 ( -1.944 13.441 -3.679) 14.070 15.937 ( -1.944 13.441 3.679) 14.070 16.957 ( 0.637 -8.673 -1.297) 8.793 16.957 ( 0.637 -8.673 1.297) 8.793 17.369 ( -2.697 4.182 -1.608) 5.230 17.369 ( -2.697 4.182 1.608) 5.230 18.465 ( 1.570 0.061 -0.697) 1.719 18.465 ( 1.570 0.061 0.697) 1.719 18.696 ( -0.205 -1.446 -0.150) 1.468 18.696 ( -0.205 -1.446 0.150) 1.468 18.997 ( 1.479 1.040 -1.275) 2.212 18.997 ( 1.479 1.040 1.275) 2.212 19.267 ( -1.801 -0.313 -1.811) 2.573 19.267 ( -1.801 -0.313 1.811) 2.573 20.353 ( 4.353 -0.463 -1.306) 4.568 20.353 ( 4.353 -0.463 1.306) 4.568 20.538 ( -4.054 -3.239 -1.241) 5.335 20.538 ( -4.054 -3.239 1.241) 5.335 27.623 ( -0.049 0.466 -0.659) 0.808 27.623 ( -0.049 0.466 0.659) 0.808 27.793 ( 0.255 -1.874 -0.269) 1.910 27.793 ( 0.255 -1.874 0.269) 1.910 36.536 ( 4.169 0.656 -0.511) 4.252 36.536 ( 4.169 0.656 0.511) 4.252 36.645 ( -4.131 1.868 -1.490) 4.772 36.645 ( -4.131 1.868 1.490) 4.772 37.268 ( 7.205 11.175 -3.563) 13.766 37.268 ( 7.205 11.175 3.563) 13.766 38.023 ( -10.427 -0.822 -1.261) 10.535 38.023 ( -10.427 -0.822 1.261) 10.535 ======================= Grid point 231 (73/80) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 1.566 -0.324) 1.599 1.312 ( 0.000 1.566 0.324) 1.599 1.605 ( 0.000 4.382 -2.657) 5.125 1.605 ( 0.000 4.382 2.657) 5.125 1.835 ( 0.000 -0.986 -0.144) 0.997 1.835 ( 0.000 -0.986 0.144) 0.997 2.530 ( 0.000 -0.686 -0.462) 0.827 2.530 ( 0.000 -0.686 0.462) 0.827 2.654 ( 0.000 8.360 -5.468) 9.989 2.654 ( 0.000 8.360 5.468) 9.989 2.955 ( 0.000 -4.344 -0.414) 4.364 2.955 ( 0.000 -4.344 0.414) 4.364 3.368 ( 0.000 1.484 -4.887) 5.108 3.368 ( 0.000 1.484 4.887) 5.108 3.700 ( 0.000 6.509 -4.466) 7.893 3.700 ( 0.000 6.509 4.466) 7.893 4.357 ( 0.000 0.717 -5.132) 5.182 4.357 ( 0.000 0.717 5.132) 5.182 5.146 ( 0.000 2.137 -9.458) 9.696 5.146 ( 0.000 2.137 9.458) 9.696 5.575 ( 0.000 5.429 -0.276) 5.436 5.575 ( 0.000 5.429 0.276) 5.436 5.917 ( 0.000 18.326 -9.675) 20.723 5.917 ( 0.000 18.326 9.675) 20.723 6.282 ( 0.000 5.471 -9.979) 11.380 6.282 ( 0.000 5.471 9.979) 11.380 6.767 ( 0.000 17.534 -1.211) 17.576 6.767 ( 0.000 17.534 1.211) 17.576 7.191 ( 0.000 -12.686 -6.287) 14.159 7.191 ( 0.000 -12.686 6.287) 14.159 7.809 ( 0.000 -7.806 -6.444) 10.122 7.809 ( 0.000 -7.806 6.444) 10.122 8.012 ( 0.000 -18.143 -9.748) 20.595 8.012 ( 0.000 -18.143 9.748) 20.595 8.251 ( 0.000 -9.523 -1.381) 9.623 8.251 ( 0.000 -9.523 1.381) 9.623 8.898 ( 0.000 -0.572 -1.903) 1.987 8.898 ( 0.000 -0.572 1.903) 1.987 9.224 ( 0.000 -0.764 -3.576) 3.657 9.224 ( 0.000 -0.764 3.576) 3.657 9.530 ( 0.000 -3.176 -1.318) 3.439 9.530 ( 0.000 -3.176 1.318) 3.439 10.253 ( 0.000 -4.508 -6.125) 7.606 10.253 ( 0.000 -4.508 6.125) 7.606 10.815 ( 0.000 5.245 -4.394) 6.843 10.815 ( 0.000 5.245 4.394) 6.843 11.368 ( 0.000 3.113 -0.568) 3.165 11.368 ( 0.000 3.113 0.568) 3.165 11.767 ( 0.000 -0.816 -3.761) 3.848 11.767 ( 0.000 -0.816 3.761) 3.848 13.770 ( 0.000 -2.423 -0.738) 2.532 13.770 ( 0.000 -2.423 0.738) 2.532 15.396 ( 0.000 3.093 -6.805) 7.475 15.396 ( 0.000 3.093 6.805) 7.475 16.423 ( 0.000 2.537 -5.177) 5.766 16.423 ( 0.000 2.537 5.177) 5.766 16.820 ( 0.000 10.115 -6.993) 12.297 16.820 ( 0.000 10.115 6.993) 12.297 17.454 ( 0.000 -8.905 -6.257) 10.883 17.454 ( 0.000 -8.905 6.257) 10.883 18.357 ( 0.000 -1.691 -2.175) 2.755 18.357 ( 0.000 -1.691 2.175) 2.755 18.735 ( 0.000 1.390 -0.180) 1.402 18.735 ( 0.000 1.390 0.180) 1.402 18.962 ( 0.000 3.406 -0.995) 3.548 18.962 ( 0.000 3.406 0.995) 3.548 19.381 ( 0.000 -0.802 -4.163) 4.239 19.381 ( 0.000 -0.802 4.163) 4.239 20.121 ( 0.000 -0.037 -0.039) 0.053 20.121 ( 0.000 -0.037 0.039) 0.053 20.681 ( 0.000 -1.588 -0.765) 1.762 20.681 ( 0.000 -1.588 0.765) 1.762 27.627 ( 0.000 -0.160 -1.956) 1.962 27.627 ( 0.000 -0.160 1.956) 1.962 27.752 ( 0.000 -0.441 -1.057) 1.146 27.752 ( 0.000 -0.441 1.057) 1.146 36.305 ( 0.000 -1.682 -1.111) 2.016 36.305 ( 0.000 -1.682 1.111) 2.016 36.881 ( 0.000 3.884 -13.355) 13.909 36.881 ( 0.000 3.884 13.355) 13.909 36.970 ( 0.000 1.339 -15.775) 15.831 36.970 ( 0.000 1.339 15.775) 15.831 38.902 ( 0.000 4.319 -7.308) 8.489 38.902 ( 0.000 4.319 7.308) 8.489 ======================= Grid point 233 (74/80) ======================= q-point: ( 0.14 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 3.404 3.014 -2.152) 5.031 1.346 ( 3.404 3.014 2.152) 5.031 1.626 ( 1.915 3.655 -2.813) 4.994 1.626 ( 1.915 3.655 2.813) 4.994 1.842 ( 0.623 -0.671 -1.128) 1.453 1.842 ( 0.623 -0.671 1.128) 1.453 2.431 ( -7.865 0.726 -1.676) 8.074 2.431 ( -7.865 0.726 1.676) 8.074 2.678 ( 1.202 6.748 -4.539) 8.221 2.678 ( 1.202 6.748 4.539) 8.221 2.970 ( 1.033 -4.771 -0.887) 4.961 2.970 ( 1.033 -4.771 0.887) 4.961 3.408 ( 3.646 2.005 -4.795) 6.348 3.408 ( 3.646 2.005 4.795) 6.348 3.698 ( -0.180 6.490 -3.708) 7.476 3.698 ( -0.180 6.490 3.708) 7.476 4.357 ( 0.119 1.899 -4.849) 5.209 4.357 ( 0.119 1.899 4.849) 5.209 5.130 ( -1.597 -0.107 -8.882) 9.025 5.130 ( -1.597 -0.107 8.882) 9.025 5.584 ( 1.011 7.563 -0.378) 7.640 5.584 ( 1.011 7.563 0.378) 7.640 5.932 ( 1.163 15.942 -9.486) 18.587 5.932 ( 1.163 15.942 9.486) 18.587 6.272 ( -0.943 6.062 -7.132) 9.407 6.272 ( -0.943 6.062 7.132) 9.407 6.749 ( -1.316 16.991 -1.330) 17.094 6.749 ( -1.316 16.991 1.330) 17.094 7.171 ( -2.174 -13.366 -6.872) 15.185 7.171 ( -2.174 -13.366 6.872) 15.185 7.815 ( 0.419 -12.320 -6.536) 13.953 7.815 ( 0.419 -12.320 6.536) 13.953 8.063 ( 4.823 -13.663 -7.239) 16.197 8.063 ( 4.823 -13.663 7.239) 16.197 8.318 ( 6.241 -6.953 -2.154) 9.588 8.318 ( 6.241 -6.953 2.154) 9.588 8.897 ( -0.143 -0.469 -3.209) 3.246 8.897 ( -0.143 -0.469 3.209) 3.246 9.211 ( -1.273 0.037 -3.168) 3.414 9.211 ( -1.273 0.037 3.168) 3.414 9.525 ( -0.232 -3.568 -0.868) 3.679 9.525 ( -0.232 -3.568 0.868) 3.679 10.186 ( -5.935 -5.155 -4.458) 9.038 10.186 ( -5.935 -5.155 4.458) 9.038 10.802 ( -0.921 4.950 -3.732) 6.267 10.802 ( -0.921 4.950 3.732) 6.267 11.324 ( -4.438 3.230 -0.679) 5.531 11.324 ( -4.438 3.230 0.679) 5.531 11.932 ( 15.200 -0.618 -5.278) 16.102 11.932 ( 15.200 -0.618 5.278) 16.102 13.708 ( -5.823 -2.498 -1.879) 6.609 13.708 ( -5.823 -2.498 1.879) 6.609 15.457 ( 5.443 3.642 -6.220) 9.032 15.457 ( 5.443 3.642 6.220) 9.032 16.349 ( -6.320 2.322 -4.875) 8.312 16.349 ( -6.320 2.322 4.875) 8.312 16.844 ( 1.877 8.970 -5.595) 10.737 16.844 ( 1.877 8.970 5.595) 10.737 17.444 ( -1.060 -8.272 -5.429) 9.951 17.444 ( -1.060 -8.272 5.429) 9.951 18.377 ( 1.955 -0.861 -2.148) 3.029 18.377 ( 1.955 -0.861 2.148) 3.029 18.724 ( -1.019 1.197 -0.847) 1.786 18.724 ( -1.019 1.197 0.847) 1.786 18.977 ( 1.291 2.982 -1.449) 3.558 18.977 ( 1.291 2.982 1.449) 3.558 19.356 ( -2.312 -0.915 -3.817) 4.556 19.356 ( -2.312 -0.915 3.817) 4.556 20.152 ( 2.913 -0.180 -0.322) 2.936 20.152 ( 2.913 -0.180 0.322) 2.936 20.656 ( -2.419 -1.561 -0.794) 2.987 20.656 ( -2.419 -1.561 0.794) 2.987 27.630 ( 0.332 0.159 -1.847) 1.883 27.630 ( 0.332 0.159 1.847) 1.883 27.751 ( -0.099 -0.790 -1.003) 1.280 27.751 ( -0.099 -0.790 1.003) 1.280 36.337 ( 2.993 -1.563 -1.115) 3.556 36.337 ( 2.993 -1.563 1.115) 3.556 36.863 ( -2.315 2.834 -7.453) 8.303 36.863 ( -2.315 2.834 7.453) 8.303 37.020 ( 5.527 2.392 -9.897) 11.586 37.020 ( 5.527 2.392 9.897) 11.586 38.764 ( -12.814 4.177 -6.132) 14.807 38.764 ( -12.814 4.177 6.132) 14.807 ======================= Grid point 235 (75/80) ======================= q-point: ( 0.29 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 6.072 4.876 -3.281) 8.450 1.448 ( 6.072 4.876 3.281) 8.450 1.673 ( 2.279 2.125 -2.802) 4.191 1.673 ( 2.279 2.125 2.802) 4.191 1.859 ( 1.004 1.154 -2.984) 3.354 1.859 ( 1.004 1.154 2.984) 3.354 2.253 ( -8.648 1.031 -3.438) 9.363 2.253 ( -8.648 1.031 3.438) 9.363 2.692 ( 0.340 6.020 -3.196) 6.824 2.692 ( 0.340 6.020 3.196) 6.824 2.983 ( 0.069 -6.062 -0.959) 6.138 2.983 ( 0.069 -6.062 0.959) 6.138 3.504 ( 5.274 3.361 -4.490) 7.698 3.504 ( 5.274 3.361 4.490) 7.698 3.691 ( -0.519 6.189 -2.716) 6.778 3.691 ( -0.519 6.189 2.716) 6.778 4.363 ( 0.459 5.666 -3.794) 6.834 4.363 ( 0.459 5.666 3.794) 6.834 5.080 ( -3.069 -6.345 -7.247) 10.109 5.080 ( -3.069 -6.345 7.247) 10.109 5.617 ( 1.984 12.123 -1.182) 12.341 5.617 ( 1.984 12.123 1.182) 12.341 5.959 ( 1.594 10.397 -7.546) 12.945 5.959 ( 1.594 10.397 7.546) 12.945 6.237 ( -2.804 9.241 -3.787) 10.373 6.237 ( -2.804 9.241 3.787) 10.373 6.739 ( 0.763 15.947 -2.153) 16.110 6.739 ( 0.763 15.947 2.153) 16.110 7.101 ( -4.403 -15.644 -5.503) 17.158 7.101 ( -4.403 -15.644 5.503) 17.158 7.823 ( 0.318 -17.610 -4.799) 18.255 7.823 ( 0.318 -17.610 4.799) 18.255 8.197 ( 7.838 -7.564 -2.656) 11.212 8.197 ( 7.838 -7.564 2.656) 11.212 8.469 ( 6.637 -2.765 -2.647) 7.662 8.469 ( 6.637 -2.765 2.647) 7.662 8.893 ( 0.034 0.382 -5.279) 5.293 8.893 ( 0.034 0.382 5.279) 5.293 9.174 ( -2.166 1.356 -4.154) 4.877 9.174 ( -2.166 1.356 4.154) 4.877 9.537 ( 1.876 -4.285 -1.213) 4.833 9.537 ( 1.876 -4.285 1.213) 4.833 10.034 ( -8.378 -6.860 -1.123) 10.886 10.034 ( -8.378 -6.860 1.123) 10.886 10.797 ( 1.027 4.068 -2.480) 4.874 10.797 ( 1.027 4.068 2.480) 4.874 11.191 ( -8.090 3.129 -0.718) 8.704 11.191 ( -8.090 3.129 0.718) 8.704 12.328 ( 21.545 1.213 -6.720) 22.601 12.328 ( 21.545 1.213 6.720) 22.601 13.541 ( -10.299 -3.261 -3.682) 11.414 13.541 ( -10.299 -3.261 3.682) 11.414 15.591 ( 6.848 4.955 -4.615) 9.631 15.591 ( 6.848 4.955 4.615) 9.631 16.202 ( -7.232 0.843 -4.115) 8.363 16.202 ( -7.232 0.843 4.115) 8.363 16.884 ( 1.887 7.371 -3.014) 8.184 16.884 ( 1.887 7.371 3.014) 8.184 17.407 ( -2.434 -6.630 -3.336) 7.811 17.407 ( -2.434 -6.630 3.336) 7.811 18.434 ( 3.389 0.772 -1.731) 3.883 18.434 ( 3.389 0.772 1.731) 3.883 18.696 ( -1.670 0.079 -0.689) 1.809 18.696 ( -1.670 0.079 0.689) 1.809 19.010 ( 1.868 2.734 -1.596) 3.675 19.010 ( 1.868 2.734 1.596) 3.675 19.296 ( -3.264 -1.402 -2.966) 4.628 19.296 ( -3.264 -1.402 2.966) 4.628 20.235 ( 4.932 -0.423 -0.679) 4.996 20.235 ( 4.932 -0.423 0.679) 4.996 20.585 ( -4.409 -1.542 -0.857) 4.749 20.585 ( -4.409 -1.542 0.857) 4.749 27.639 ( 0.422 0.934 -1.419) 1.751 27.639 ( 0.422 0.934 1.419) 1.751 27.748 ( -0.099 -1.630 -0.786) 1.812 27.748 ( -0.099 -1.630 0.786) 1.812 36.422 ( 5.034 -1.117 -1.033) 5.259 36.422 ( 5.034 -1.117 1.033) 5.259 36.785 ( -5.004 1.580 -2.423) 5.780 36.785 ( -5.004 1.580 2.423) 5.780 37.201 ( 11.793 4.041 -4.772) 13.348 37.201 ( 11.793 4.041 4.772) 13.348 38.415 ( -19.961 3.152 -3.658) 20.537 38.415 ( -19.961 3.152 3.658) 20.537 ======================= Grid point 237 (76/80) ======================= q-point: ( 0.43 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 3.917 5.317 -1.744) 6.830 1.562 ( 3.916 5.317 1.744) 6.830 1.704 ( 0.548 -0.241 -1.877) 1.971 1.704 ( 0.548 -0.241 1.877) 1.971 1.883 ( 1.155 6.089 -3.625) 7.180 1.883 ( 1.155 6.089 3.625) 7.180 2.106 ( -4.692 -0.614 -3.354) 5.800 2.106 ( -4.692 -0.614 3.354) 5.800 2.696 ( 0.048 6.132 -1.225) 6.254 2.696 ( 0.048 6.132 1.225) 6.254 2.977 ( -0.326 -7.403 -0.406) 7.421 2.977 ( -0.326 -7.403 0.406) 7.421 3.606 ( 4.235 4.357 -4.432) 7.521 3.606 ( 4.235 4.357 4.432) 7.521 3.669 ( -1.890 5.779 -3.700) 7.118 3.669 ( -1.890 5.779 3.700) 7.118 4.374 ( 0.425 10.434 -1.557) 10.558 4.374 ( 0.425 10.434 1.557) 10.558 5.023 ( -1.829 -13.049 -3.118) 13.541 5.023 ( -1.829 -13.049 3.118) 13.541 5.652 ( 1.020 16.187 -0.707) 16.234 5.652 ( 1.020 16.187 0.707) 16.234 6.003 ( 2.391 2.446 -3.780) 5.098 6.003 ( 2.391 2.446 3.780) 5.098 6.162 ( -3.578 15.658 -2.783) 16.301 6.162 ( -3.578 15.658 2.783) 16.301 6.775 ( 1.929 18.057 -1.223) 18.201 6.775 ( 1.929 18.057 1.223) 18.201 7.015 ( -3.015 -20.499 -2.135) 20.829 7.015 ( -3.015 -20.499 2.135) 20.829 7.827 ( 0.107 -19.673 -1.661) 19.743 7.827 ( 0.107 -19.673 1.661) 19.743 8.368 ( 8.147 -3.464 -0.859) 8.895 8.368 ( 8.147 -3.464 0.859) 8.895 8.510 ( -3.198 -2.649 -0.440) 4.176 8.510 ( -3.198 -2.649 0.440) 4.176 8.919 ( 2.061 4.619 -4.841) 7.001 8.919 ( 2.061 4.619 4.841) 7.001 9.132 ( -1.610 0.129 -4.548) 4.826 9.132 ( -1.610 0.129 4.548) 4.826 9.606 ( 3.971 -3.773 -2.590) 6.060 9.606 ( 3.971 -3.773 2.591) 6.060 9.867 ( -6.570 -9.284 -1.668) 11.495 9.867 ( -6.570 -9.284 1.668) 11.495 10.862 ( 5.413 3.287 -1.475) 6.502 10.862 ( 5.413 3.287 1.475) 6.502 11.013 ( -8.569 2.919 -0.924) 9.099 11.013 ( -8.569 2.919 0.924) 9.099 12.741 ( 15.829 6.565 -5.280) 17.932 12.741 ( 15.829 6.565 5.280) 17.932 13.305 ( -10.949 -7.394 -4.049) 13.819 13.305 ( -10.949 -7.394 4.049) 13.819 15.708 ( 3.675 6.786 -2.036) 7.981 15.708 ( 3.675 6.786 2.036) 7.981 16.081 ( -3.766 -1.631 -2.086) 4.604 16.081 ( -3.766 -1.631 2.086) 4.604 16.916 ( 1.009 6.760 -0.822) 6.884 16.916 ( 1.009 6.760 0.822) 6.884 17.361 ( -1.547 -5.295 -1.061) 5.618 17.361 ( -1.547 -5.295 1.061) 5.618 18.500 ( 2.326 2.598 -0.792) 3.576 18.500 ( 2.326 2.598 0.792) 3.576 18.660 ( -1.442 -1.947 -0.355) 2.449 18.660 ( -1.442 -1.947 0.355) 2.449 19.046 ( 1.270 3.479 -0.901) 3.812 19.046 ( 1.270 3.479 0.901) 3.812 19.237 ( -1.909 -2.451 -1.374) 3.397 19.237 ( -1.909 -2.451 1.374) 3.397 20.345 ( 5.325 -0.266 -0.799) 5.391 20.345 ( 5.325 -0.266 0.799) 5.391 20.483 ( -5.114 -1.850 -0.830) 5.501 20.483 ( -5.114 -1.850 0.830) 5.501 27.645 ( 0.191 1.629 -0.552) 1.730 27.645 ( 0.191 1.629 0.552) 1.730 27.747 ( -0.037 -2.371 -0.313) 2.392 27.747 ( -0.037 -2.371 0.313) 2.392 36.537 ( 6.070 -0.288 -0.854) 6.136 36.537 ( 6.070 -0.288 0.854) 6.136 36.668 ( -6.148 0.476 -0.984) 6.245 36.668 ( -6.148 0.476 0.984) 6.245 37.482 ( 13.784 7.945 -2.459) 16.099 37.482 ( 13.784 7.945 2.459) 16.099 38.006 ( -17.293 -0.754 -1.763) 17.399 38.006 ( -17.293 -0.754 1.763) 17.399 ======================= Grid point 245 (77/80) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 -0.000 -0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 -0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 -0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.345 ( 0.000 0.000 -0.000) 0.000 6.345 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 7.316 ( 0.000 -0.000 0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 7.324 ( 0.000 -0.000 -0.000) 0.000 7.324 ( 0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 -0.000) 0.000 7.898 ( 0.000 0.000 0.000) 0.000 8.153 ( 0.000 0.000 0.000) 0.000 8.153 ( 0.000 0.000 0.000) 0.000 8.891 ( 0.000 0.000 -0.000) 0.000 8.891 ( 0.000 0.000 0.000) 0.000 9.207 ( 0.000 0.000 0.000) 0.000 9.207 ( 0.000 0.000 0.000) 0.000 9.499 ( 0.000 0.000 0.000) 0.000 9.499 ( 0.000 0.000 0.000) 0.000 10.201 ( 0.000 0.000 0.000) 0.000 10.201 ( 0.000 0.000 0.000) 0.000 10.879 ( 0.000 0.000 0.000) 0.000 10.879 ( 0.000 0.000 0.000) 0.000 11.406 ( 0.000 0.000 0.000) 0.000 11.406 ( 0.000 0.000 0.000) 0.000 11.754 ( 0.000 0.000 0.000) 0.000 11.754 ( 0.000 0.000 0.000) 0.000 13.746 ( 0.000 0.000 0.000) 0.000 13.746 ( 0.000 0.000 0.000) 0.000 15.435 ( 0.000 0.000 0.000) 0.000 15.435 ( 0.000 0.000 0.000) 0.000 16.399 ( 0.000 0.000 0.000) 0.000 16.399 ( 0.000 0.000 0.000) 0.000 17.088 ( 0.000 0.000 -0.000) 0.000 17.088 ( 0.000 0.000 0.000) 0.000 17.248 ( 0.000 -0.000 0.000) 0.000 17.248 ( 0.000 0.000 0.000) 0.000 18.336 ( 0.000 0.000 0.000) 0.000 18.336 ( 0.000 0.000 0.000) 0.000 18.751 ( 0.000 0.000 0.000) 0.000 18.751 ( 0.000 0.000 0.000) 0.000 19.000 ( 0.000 0.000 0.000) 0.000 19.000 ( 0.000 0.000 0.000) 0.000 19.373 ( 0.000 0.000 0.000) 0.000 19.373 ( 0.000 0.000 0.000) 0.000 20.121 ( 0.000 0.000 0.000) 0.000 20.121 ( 0.000 0.000 0.000) 0.000 20.664 ( 0.000 0.000 0.000) 0.000 20.664 ( 0.000 0.000 0.000) 0.000 27.625 ( 0.000 0.000 -0.000) 0.000 27.625 ( 0.000 0.000 0.000) 0.000 27.747 ( 0.000 0.000 0.000) 0.000 27.747 ( 0.000 0.000 0.000) 0.000 36.287 ( 0.000 0.000 0.000) 0.000 36.287 ( 0.000 0.000 0.000) 0.000 36.926 ( 0.000 0.000 -0.000) 0.000 36.926 ( 0.000 0.000 0.000) 0.000 36.980 ( 0.000 0.000 -0.000) 0.000 36.980 ( 0.000 0.000 0.000) 0.000 38.948 ( 0.000 0.000 0.000) 0.000 38.948 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 249 (78/80) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 4.474 0.000 -0.000) 4.474 1.379 ( 4.474 0.000 0.000) 4.474 1.679 ( 1.156 0.000 -0.000) 1.156 1.679 ( 1.156 0.000 0.000) 1.156 1.823 ( 1.212 0.000 0.000) 1.212 1.823 ( 1.212 0.000 0.000) 1.212 2.434 ( -7.102 0.000 -0.000) 7.102 2.434 ( -7.102 0.000 0.000) 7.102 2.785 ( -0.166 0.000 -0.000) 0.166 2.785 ( -0.166 0.000 0.000) 0.166 2.887 ( 0.883 -0.000 -0.000) 0.883 2.887 ( 0.883 0.000 0.000) 0.883 3.427 ( 4.222 0.000 -0.000) 4.222 3.427 ( 4.222 -0.000 0.000) 4.222 3.771 ( -0.276 0.000 -0.000) 0.276 3.771 ( -0.276 0.000 0.000) 0.276 4.365 ( 1.951 0.000 0.000) 1.951 4.365 ( 1.951 0.000 0.000) 1.951 5.135 ( -4.251 -0.000 0.000) 4.251 5.135 ( -4.251 0.000 0.000) 4.251 5.665 ( 3.236 0.000 -0.000) 3.236 5.665 ( 3.236 0.000 0.000) 3.236 6.122 ( -2.670 0.000 0.000) 2.670 6.122 ( -2.670 0.000 0.000) 2.670 6.360 ( 1.452 -0.000 0.000) 1.452 6.360 ( 1.452 0.000 0.000) 1.452 6.928 ( -4.968 0.000 -0.000) 4.968 6.928 ( -4.968 0.000 0.000) 4.968 7.294 ( -1.614 -0.000 0.000) 1.614 7.294 ( -1.614 0.000 0.000) 1.614 7.330 ( 0.486 -0.000 0.000) 0.486 7.330 ( 0.486 0.000 0.000) 0.486 7.970 ( 6.431 0.000 -0.000) 6.431 7.970 ( 6.431 0.000 0.000) 6.431 8.246 ( 8.387 0.000 0.000) 8.387 8.246 ( 8.387 0.000 0.000) 8.387 8.892 ( 0.062 0.000 -0.000) 0.062 8.892 ( 0.062 0.000 0.000) 0.062 9.203 ( -0.452 0.000 0.000) 0.452 9.203 ( -0.452 0.000 0.000) 0.452 9.491 ( -0.497 0.000 0.000) 0.497 9.491 ( -0.497 0.000 0.000) 0.497 10.129 ( -6.525 0.000 -0.000) 6.525 10.129 ( -6.525 0.000 0.000) 6.525 10.861 ( -1.426 0.000 -0.000) 1.426 10.861 ( -1.426 0.000 0.000) 1.426 11.361 ( -4.560 0.000 0.000) 4.560 11.361 ( -4.560 0.000 0.000) 4.560 11.924 ( 15.653 0.000 0.000) 15.653 11.924 ( 15.653 0.000 0.000) 15.653 13.684 ( -5.921 0.000 -0.000) 5.921 13.684 ( -5.921 0.000 0.000) 5.921 15.503 ( 6.117 0.000 0.000) 6.117 15.503 ( 6.117 0.000 0.000) 6.117 16.329 ( -6.346 0.000 0.000) 6.346 16.329 ( -6.346 0.000 0.000) 6.346 17.082 ( -0.378 0.000 -0.000) 0.378 17.082 ( -0.378 0.000 0.000) 0.378 17.255 ( 0.299 -0.000 0.000) 0.299 17.255 ( 0.299 0.000 0.000) 0.299 18.366 ( 2.797 0.000 0.000) 2.797 18.366 ( 2.797 0.000 0.000) 2.797 18.738 ( -1.275 0.000 0.000) 1.275 18.738 ( -1.275 0.000 0.000) 1.275 19.010 ( 1.072 0.000 -0.000) 1.072 19.010 ( 1.072 0.000 0.000) 1.072 19.346 ( -2.514 0.000 -0.000) 2.514 19.346 ( -2.514 0.000 0.000) 2.514 20.150 ( 2.775 0.000 0.000) 2.775 20.150 ( 2.775 0.000 0.000) 2.775 20.639 ( -2.398 -0.000 0.000) 2.398 20.639 ( -2.398 0.000 0.000) 2.398 27.633 ( 0.728 -0.000 -0.000) 0.728 27.633 ( 0.728 -0.000 0.000) 0.728 27.741 ( -0.516 0.000 0.000) 0.516 27.741 ( -0.516 0.000 0.000) 0.516 36.320 ( 3.114 0.000 -0.000) 3.114 36.320 ( 3.114 0.000 0.000) 3.114 36.892 ( -3.169 0.000 -0.000) 3.169 36.892 ( -3.169 0.000 0.000) 3.169 37.046 ( 6.417 -0.000 -0.000) 6.417 37.046 ( 6.417 0.000 0.000) 6.417 38.809 ( -12.988 0.000 0.000) 12.988 38.809 ( -12.988 0.000 0.000) 12.988 ======================= Grid point 253 (79/80) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 6.511 -0.000 0.000) 6.511 1.498 ( 6.511 0.000 0.000) 6.511 1.701 ( 0.676 0.000 -0.000) 0.676 1.701 ( 0.676 0.000 0.000) 0.676 1.868 ( 3.318 0.000 -0.000) 3.318 1.868 ( 3.318 0.000 0.000) 3.318 2.265 ( -8.626 0.000 -0.000) 8.626 2.265 ( -8.626 0.000 0.000) 8.626 2.785 ( 0.351 -0.000 -0.000) 0.351 2.785 ( 0.351 0.000 0.000) 0.351 2.886 ( -1.083 -0.000 -0.000) 1.083 2.886 ( -1.083 0.000 0.000) 1.083 3.536 ( 5.877 0.000 -0.000) 5.877 3.536 ( 5.877 0.000 0.000) 5.877 3.758 ( -1.017 0.000 -0.000) 1.017 3.758 ( -1.017 0.000 0.000) 1.017 4.436 ( 5.275 0.000 0.000) 5.275 4.436 ( 5.275 0.000 0.000) 5.275 5.001 ( -8.662 -0.000 0.000) 8.662 5.001 ( -8.662 0.000 0.000) 8.662 5.755 ( 5.287 0.000 -0.000) 5.287 5.755 ( 5.287 0.000 0.000) 5.287 6.059 ( -3.355 0.000 -0.000) 3.355 6.059 ( -3.355 0.000 0.000) 3.355 6.406 ( 3.015 0.000 0.000) 3.015 6.406 ( 3.015 0.000 0.000) 3.015 6.786 ( -8.278 0.000 0.000) 8.278 6.786 ( -8.278 0.000 0.000) 8.278 7.272 ( -0.184 -0.000 0.000) 0.184 7.272 ( -0.184 -0.000 0.000) 0.184 7.335 ( -0.197 0.000 0.000) 0.197 7.335 ( -0.197 0.000 0.000) 0.197 8.136 ( 9.223 0.000 -0.000) 9.223 8.136 ( 9.223 0.000 0.000) 9.223 8.439 ( 8.045 0.000 -0.000) 8.045 8.439 ( 8.045 0.000 0.000) 8.045 8.901 ( 1.503 0.000 -0.000) 1.503 8.901 ( 1.503 0.000 0.000) 1.503 9.184 ( -1.670 0.000 0.000) 1.670 9.184 ( -1.670 0.000 0.000) 1.670 9.498 ( 1.704 0.000 0.000) 1.704 9.498 ( 1.704 0.000 0.000) 1.704 9.956 ( -9.779 0.000 -0.000) 9.779 9.956 ( -9.779 0.000 0.000) 9.779 10.843 ( 0.414 0.000 -0.000) 0.414 10.843 ( 0.414 0.000 0.000) 0.414 11.225 ( -8.198 0.000 0.000) 8.198 11.225 ( -8.198 0.000 0.000) 8.198 12.338 ( 23.102 0.000 -0.000) 23.102 12.338 ( 23.102 0.000 0.000) 23.102 13.509 ( -11.131 0.000 -0.000) 11.131 13.509 ( -11.131 0.000 0.000) 11.131 15.658 ( 8.259 0.000 -0.000) 8.259 15.658 ( 8.259 0.000 0.000) 8.259 16.168 ( -8.604 -0.000 0.000) 8.604 16.168 ( -8.604 0.000 0.000) 8.604 17.084 ( 0.864 0.000 -0.000) 0.864 17.084 ( 0.864 0.000 0.000) 0.864 17.244 ( -1.577 -0.000 0.000) 1.577 17.244 ( -1.577 -0.000 0.000) 1.577 18.443 ( 4.488 -0.000 0.000) 4.488 18.443 ( 4.488 0.000 0.000) 4.488 18.697 ( -2.646 0.000 0.000) 2.646 18.697 ( -2.646 0.000 0.000) 2.646 19.045 ( 2.358 0.000 -0.000) 2.358 19.045 ( 2.358 0.000 0.000) 2.358 19.277 ( -3.992 0.000 -0.000) 3.992 19.277 ( -3.992 0.000 0.000) 3.992 20.230 ( 4.832 0.000 0.000) 4.832 20.230 ( 4.832 0.000 0.000) 4.832 20.568 ( -4.429 -0.000 -0.000) 4.429 20.568 ( -4.429 0.000 0.000) 4.429 27.653 ( 1.196 -0.000 -0.000) 1.196 27.653 ( 1.196 -0.000 0.000) 1.196 27.727 ( -0.899 0.000 0.000) 0.899 27.727 ( -0.899 0.000 0.000) 0.899 36.409 ( 5.340 0.000 -0.000) 5.340 36.409 ( 5.340 0.000 0.000) 5.340 36.801 ( -5.573 0.000 -0.000) 5.573 36.801 ( -5.573 0.000 0.000) 5.573 37.244 ( 12.879 0.000 -0.000) 12.879 37.244 ( 12.879 0.000 0.000) 12.879 38.450 ( -20.902 0.000 0.000) 20.902 38.450 ( -20.902 0.000 0.000) 20.902 ======================= Grid point 257 (80/80) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 4.990 -0.000 -0.000) 4.990 1.621 ( 4.990 0.000 0.000) 4.990 1.692 ( -1.848 0.000 0.000) 1.848 1.692 ( -1.848 0.000 0.000) 1.848 1.961 ( 5.667 0.000 -0.000) 5.667 1.961 ( 5.667 0.000 0.000) 5.667 2.097 ( -7.473 0.000 -0.000) 7.473 2.097 ( -7.473 0.000 0.000) 7.473 2.805 ( 1.626 -0.000 0.000) 1.626 2.805 ( 1.626 0.000 0.000) 1.626 2.848 ( -2.313 -0.000 -0.000) 2.313 2.848 ( -2.313 0.000 0.000) 2.313 3.649 ( 4.720 0.000 -0.000) 4.720 3.649 ( 4.720 0.000 0.000) 4.720 3.723 ( -2.540 -0.000 -0.000) 2.540 3.723 ( -2.540 -0.000 0.000) 2.540 4.585 ( 9.123 0.000 0.000) 9.123 4.585 ( 9.123 0.000 0.000) 9.123 4.796 ( -10.754 -0.000 -0.000) 10.754 4.796 ( -10.754 0.000 0.000) 10.754 5.871 ( 5.753 0.000 -0.000) 5.753 5.871 ( 5.753 0.000 0.000) 5.753 5.979 ( -4.554 -0.000 -0.000) 4.554 5.979 ( -4.554 0.000 0.000) 4.554 6.487 ( 5.007 0.000 0.000) 5.007 6.487 ( 5.007 0.000 0.000) 5.007 6.617 ( -7.608 -0.000 0.000) 7.608 6.617 ( -7.608 0.000 0.000) 7.608 7.287 ( 1.415 -0.000 0.000) 1.415 7.287 ( 1.415 0.000 0.000) 1.415 7.318 ( -1.364 -0.000 0.000) 1.364 7.318 ( -1.364 0.000 0.000) 1.364 8.331 ( 9.282 0.000 -0.000) 9.282 8.331 ( 9.282 0.000 0.000) 9.282 8.483 ( -4.059 0.000 -0.000) 4.059 8.483 ( -4.059 0.000 0.000) 4.059 8.992 ( 6.953 -0.000 -0.000) 6.953 8.992 ( 6.953 0.000 0.000) 6.953 9.122 ( -4.709 0.000 0.000) 4.709 9.122 ( -4.709 0.000 0.000) 4.709 9.578 ( 6.261 0.000 0.000) 6.261 9.578 ( 6.261 0.000 0.000) 6.261 9.748 ( -9.825 0.000 0.000) 9.825 9.748 ( -9.825 0.000 0.000) 9.825 10.899 ( 5.153 0.000 -0.000) 5.153 10.899 ( 5.153 0.000 0.000) 5.153 11.046 ( -8.618 0.000 0.000) 8.618 11.046 ( -8.618 0.000 0.000) 8.618 12.815 ( 22.220 0.000 -0.000) 22.220 12.815 ( 22.220 0.000 0.000) 22.220 13.221 ( -16.941 0.000 -0.000) 16.941 13.221 ( -16.941 0.000 0.000) 16.941 15.826 ( 8.053 0.000 -0.000) 8.053 15.826 ( 8.053 0.000 0.000) 8.053 15.993 ( -8.291 -0.000 0.000) 8.291 15.993 ( -8.291 0.000 -0.000) 8.291 17.123 ( 2.905 0.000 -0.000) 2.905 17.123 ( 2.905 0.000 0.000) 2.905 17.192 ( -3.317 -0.000 0.000) 3.317 17.192 ( -3.317 -0.000 0.000) 3.317 18.540 ( 4.711 -0.000 0.000) 4.711 18.540 ( 4.711 0.000 0.000) 4.711 18.630 ( -3.919 -0.000 0.000) 3.919 18.630 ( -3.919 0.000 0.000) 3.919 19.107 ( 3.619 -0.000 0.000) 3.619 19.107 ( 3.619 0.000 0.000) 3.619 19.190 ( -4.296 0.000 0.000) 4.296 19.190 ( -4.296 0.000 0.000) 4.296 20.342 ( 5.858 0.000 0.000) 5.858 20.342 ( 5.858 0.000 0.000) 5.858 20.463 ( -5.694 -0.000 -0.000) 5.694 20.463 ( -5.694 0.000 0.000) 5.694 27.679 ( 1.309 -0.000 0.000) 1.309 27.679 ( 1.309 0.000 0.000) 1.309 27.705 ( -1.166 -0.000 0.000) 1.166 27.705 ( -1.166 0.000 0.000) 1.166 36.533 ( 6.584 0.000 -0.000) 6.584 36.533 ( 6.584 0.000 0.000) 6.584 36.672 ( -6.734 0.000 -0.000) 6.734 36.672 ( -6.734 0.000 0.000) 6.734 37.571 ( 18.683 0.000 -0.000) 18.683 37.571 ( 18.683 0.000 0.000) 18.683 37.997 ( -22.203 0.000 -0.000) 22.203 37.997 ( -22.203 0.000 0.000) 22.203 =================== 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 3/28224 10.0 250.950 201.693 303.938 0.000 0.000 -0.000 3/28224 20.0 81.543 87.932 97.512 0.000 0.000 -0.000 3/28224 30.0 40.207 48.228 47.662 0.000 0.000 -0.000 3/28224 40.0 24.969 31.935 29.104 0.000 0.000 -0.000 3/28224 50.0 17.526 23.397 20.175 0.000 0.000 -0.000 3/28224 60.0 13.246 18.226 15.128 0.000 0.000 -0.000 3/28224 70.0 10.522 14.812 11.957 0.000 0.000 -0.000 3/28224 80.0 8.666 12.419 9.813 0.000 0.000 -0.000 3/28224 90.0 7.337 10.668 8.286 0.000 0.000 -0.000 3/28224 100.0 6.350 9.341 7.153 0.000 0.000 -0.000 3/28224 110.0 5.593 8.306 6.285 0.000 0.000 -0.000 3/28224 120.0 4.997 7.480 5.602 0.000 0.000 -0.000 3/28224 130.0 4.518 6.806 5.053 0.000 0.000 -0.000 3/28224 140.0 4.125 6.247 4.603 0.000 0.000 -0.000 3/28224 150.0 3.797 5.776 4.228 0.000 0.000 -0.000 3/28224 160.0 3.520 5.374 3.910 0.000 0.000 -0.000 3/28224 170.0 3.283 5.027 3.639 0.000 0.000 -0.000 3/28224 180.0 3.077 4.724 3.404 0.000 0.000 -0.000 3/28224 190.0 2.897 4.458 3.199 0.000 0.000 -0.000 3/28224 200.0 2.738 4.222 3.018 0.000 0.000 -0.000 3/28224 210.0 2.596 4.010 2.857 0.000 0.000 -0.000 3/28224 220.0 2.469 3.820 2.713 0.000 0.000 -0.000 3/28224 230.0 2.355 3.648 2.584 0.000 0.000 -0.000 3/28224 240.0 2.251 3.492 2.467 0.000 0.000 -0.000 3/28224 250.0 2.157 3.349 2.360 0.000 0.000 -0.000 3/28224 260.0 2.070 3.217 2.263 0.000 0.000 -0.000 3/28224 270.0 1.991 3.097 2.173 0.000 0.000 -0.000 3/28224 280.0 1.918 2.985 2.091 0.000 0.000 -0.000 3/28224 290.0 1.850 2.881 2.015 0.000 0.000 -0.000 3/28224 300.0 1.787 2.785 1.945 0.000 0.000 -0.000 3/28224 310.0 1.729 2.695 1.879 0.000 0.000 -0.000 3/28224 320.0 1.674 2.611 1.818 0.000 0.000 -0.000 3/28224 330.0 1.623 2.532 1.761 0.000 0.000 -0.000 3/28224 340.0 1.575 2.458 1.708 0.000 0.000 -0.000 3/28224 350.0 1.530 2.388 1.657 0.000 0.000 -0.000 3/28224 360.0 1.487 2.322 1.610 0.000 0.000 -0.000 3/28224 370.0 1.447 2.260 1.565 0.000 0.000 -0.000 3/28224 380.0 1.409 2.201 1.523 0.000 0.000 -0.000 3/28224 390.0 1.374 2.146 1.484 0.000 0.000 -0.000 3/28224 400.0 1.340 2.093 1.446 0.000 0.000 -0.000 3/28224 410.0 1.307 2.042 1.410 0.000 0.000 -0.000 3/28224 420.0 1.277 1.994 1.376 0.000 0.000 -0.000 3/28224 430.0 1.247 1.949 1.344 0.000 0.000 -0.000 3/28224 440.0 1.220 1.905 1.313 0.000 0.000 -0.000 3/28224 450.0 1.193 1.864 1.284 0.000 0.000 -0.000 3/28224 460.0 1.168 1.824 1.256 0.000 0.000 -0.000 3/28224 470.0 1.143 1.786 1.229 0.000 0.000 -0.000 3/28224 480.0 1.120 1.749 1.203 0.000 0.000 -0.000 3/28224 490.0 1.098 1.714 1.178 0.000 0.000 -0.000 3/28224 500.0 1.076 1.681 1.155 0.000 0.000 -0.000 3/28224 510.0 1.056 1.649 1.132 0.000 0.000 -0.000 3/28224 520.0 1.036 1.618 1.110 0.000 0.000 -0.000 3/28224 530.0 1.017 1.588 1.090 0.000 0.000 -0.000 3/28224 540.0 0.999 1.559 1.069 0.000 0.000 -0.000 3/28224 550.0 0.981 1.531 1.050 0.000 0.000 -0.000 3/28224 560.0 0.964 1.505 1.031 0.000 0.000 -0.000 3/28224 570.0 0.948 1.479 1.013 0.000 0.000 -0.000 3/28224 580.0 0.932 1.454 0.996 0.000 0.000 -0.000 3/28224 590.0 0.916 1.430 0.979 0.000 0.000 -0.000 3/28224 600.0 0.902 1.406 0.963 0.000 0.000 -0.000 3/28224 610.0 0.887 1.384 0.947 0.000 0.000 -0.000 3/28224 620.0 0.874 1.362 0.932 0.000 0.000 -0.000 3/28224 630.0 0.860 1.341 0.918 0.000 0.000 -0.000 3/28224 640.0 0.847 1.321 0.903 0.000 0.000 -0.000 3/28224 650.0 0.835 1.301 0.890 0.000 0.000 -0.000 3/28224 660.0 0.822 1.281 0.876 0.000 0.000 -0.000 3/28224 670.0 0.810 1.263 0.863 0.000 0.000 -0.000 3/28224 680.0 0.799 1.245 0.851 0.000 0.000 -0.000 3/28224 690.0 0.788 1.227 0.839 0.000 0.000 -0.000 3/28224 700.0 0.777 1.210 0.827 0.000 0.000 -0.000 3/28224 710.0 0.766 1.193 0.815 0.000 0.000 -0.000 3/28224 720.0 0.756 1.177 0.804 0.000 0.000 -0.000 3/28224 730.0 0.746 1.161 0.793 0.000 0.000 -0.000 3/28224 740.0 0.736 1.146 0.783 0.000 0.000 -0.000 3/28224 750.0 0.727 1.131 0.772 0.000 0.000 -0.000 3/28224 760.0 0.718 1.117 0.762 0.000 0.000 -0.000 3/28224 770.0 0.709 1.102 0.753 0.000 0.000 -0.000 3/28224 780.0 0.700 1.089 0.743 0.000 0.000 -0.000 3/28224 790.0 0.691 1.075 0.734 0.000 0.000 -0.000 3/28224 800.0 0.683 1.062 0.725 0.000 0.000 -0.000 3/28224 810.0 0.675 1.049 0.716 0.000 0.000 -0.000 3/28224 820.0 0.667 1.037 0.707 0.000 0.000 -0.000 3/28224 830.0 0.659 1.024 0.699 0.000 0.000 -0.000 3/28224 840.0 0.652 1.013 0.691 0.000 0.000 -0.000 3/28224 850.0 0.644 1.001 0.683 0.000 0.000 -0.000 3/28224 860.0 0.637 0.990 0.675 0.000 0.000 -0.000 3/28224 870.0 0.630 0.978 0.667 0.000 0.000 -0.000 3/28224 880.0 0.623 0.968 0.660 0.000 0.000 -0.000 3/28224 890.0 0.616 0.957 0.653 0.000 0.000 -0.000 3/28224 900.0 0.610 0.947 0.645 0.000 0.000 -0.000 3/28224 910.0 0.603 0.936 0.638 0.000 0.000 -0.000 3/28224 920.0 0.597 0.926 0.632 0.000 0.000 -0.000 3/28224 930.0 0.591 0.917 0.625 0.000 0.000 -0.000 3/28224 940.0 0.585 0.907 0.618 0.000 0.000 -0.000 3/28224 950.0 0.579 0.898 0.612 0.000 0.000 -0.000 3/28224 960.0 0.573 0.889 0.606 0.000 0.000 -0.000 3/28224 970.0 0.567 0.880 0.600 0.000 0.000 -0.000 3/28224 980.0 0.562 0.871 0.594 0.000 0.000 -0.000 3/28224 990.0 0.556 0.862 0.588 0.000 0.000 -0.000 3/28224 1000.0 0.551 0.854 0.582 0.000 0.000 -0.000 3/28224 Thermal conductivity related properties were written into "kappa-m786.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:54:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|