----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:20:34]------------------------- 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: [3 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.510216760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080484450000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664951340000000 Atomic positions (fractional): *1 Sb 0.70101339527155 0.71189718456147 0.64282613882872 121.760 *2 Sb 0.78531115285913 0.99022151753544 0.38589107024714 121.760 3 Sb 0.78531115285913 0.50977848246456 0.88589107024714 121.760 4 Sb 0.79898660472845 0.21189718456147 0.64282613882872 121.760 5 Sb 0.21468884714087 0.00977848246456 0.61410892975286 121.760 6 Sb 0.20101339527155 0.71189718456147 0.85717386117128 121.760 7 Sb 0.71468884714087 0.00977848246456 0.88589107024714 121.760 8 Sb 0.29898660472845 0.21189718456147 0.85717386117128 121.760 9 Sb 0.28531115285913 0.99022151753544 0.11410892975286 121.760 10 Sb 0.70101339527155 0.78810281543853 0.14282613882872 121.760 11 Sb 0.71468884714087 0.49022151753544 0.38589107024714 121.760 12 Sb 0.79898660472845 0.28810281543853 0.14282613882872 121.760 13 Sb 0.29898660472845 0.28810281543853 0.35717386117128 121.760 14 Sb 0.28531115285913 0.50977848246456 0.61410892975286 121.760 15 Sb 0.21468884714087 0.49022151753544 0.11410892975286 121.760 16 Sb 0.20101339527155 0.78810281543853 0.35717386117128 121.760 *17 O 0.91473699598417 0.08220379325936 0.54715530877099 15.999 *18 O 0.10436424928990 0.12921767200000 0.73638468581692 15.999 19 O 0.39563575071010 0.87078232800000 0.23638468581692 15.999 20 O 0.58526300401583 0.91779620674064 0.04715530877099 15.999 21 O 0.08526300401583 0.91779620674064 0.45284469122901 15.999 22 O 0.41473699598417 0.08220379325936 0.95284469122901 15.999 23 O 0.08526300401583 0.58220379325936 0.95284469122901 15.999 24 O 0.10436424928990 0.37078232800000 0.23638468581692 15.999 25 O 0.60436424928990 0.37078232800000 0.26361531418308 15.999 26 O 0.41473699598417 0.41779620674064 0.45284469122901 15.999 27 O 0.89563575071010 0.87078232800000 0.26361531418308 15.999 28 O 0.91473699598417 0.41779620674064 0.04715530877099 15.999 29 O 0.58526300401583 0.58220379325936 0.54715530877099 15.999 30 O 0.60436424928990 0.12921767200000 0.76361531418308 15.999 31 O 0.39563575071010 0.62921767200000 0.73638468581692 15.999 32 O 0.89563575071010 0.62921767200000 0.76361531418308 15.999 *33 F 0.51690291078343 0.68520687550875 0.95391857868061 18.998 34 F 0.48309708921657 0.31479312449125 0.04608142131940 18.998 *35 F 0.50560579254535 0.59644222813544 0.29954797323728 18.998 36 F 0.99439420745465 0.09644222813544 0.29954797323728 18.998 37 F 0.51690291078343 0.81479312449125 0.45391857868060 18.998 38 F 0.01690291078343 0.68520687550875 0.54608142131939 18.998 39 F 0.98309708921657 0.18520687550875 0.95391857868061 18.998 40 F 0.00560579254535 0.59644222813544 0.20045202676272 18.998 41 F 0.49439420745465 0.09644222813544 0.20045202676272 18.998 42 F 0.48309708921657 0.18520687550875 0.54608142131939 18.998 43 F 0.49439420745465 0.40355777186456 0.70045202676272 18.998 44 F 0.98309708921657 0.31479312449125 0.45391857868060 18.998 45 F 0.01690291078343 0.81479312449125 0.04608142131940 18.998 46 F 0.50560579254535 0.90355777186456 0.79954797323728 18.998 47 F 0.00560579254535 0.90355777186456 0.70045202676272 18.998 48 F 0.99439420745465 0.40355777186456 0.79954797323728 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.510216760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080484450000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664951340000000 Atomic positions (fractional): *1 Sb 0.70101339527155 0.71189718456147 0.64282613882872 121.760 > 1 *2 Sb 0.78531115285913 0.99022151753544 0.38589107024714 121.760 > 2 3 Sb 0.78531115285913 0.50977848246456 0.88589107024714 121.760 > 3 4 Sb 0.79898660472845 0.21189718456147 0.64282613882872 121.760 > 4 5 Sb 0.21468884714087 0.00977848246456 0.61410892975286 121.760 > 5 6 Sb 0.20101339527155 0.71189718456147 0.85717386117128 121.760 > 6 7 Sb 0.71468884714087 0.00977848246456 0.88589107024714 121.760 > 7 8 Sb 0.29898660472845 0.21189718456147 0.85717386117128 121.760 > 8 9 Sb 0.28531115285913 0.99022151753544 0.11410892975286 121.760 > 9 10 Sb 0.70101339527155 0.78810281543853 0.14282613882872 121.760 > 10 11 Sb 0.71468884714087 0.49022151753544 0.38589107024714 121.760 > 11 12 Sb 0.79898660472845 0.28810281543853 0.14282613882872 121.760 > 12 13 Sb 0.29898660472845 0.28810281543853 0.35717386117128 121.760 > 13 14 Sb 0.28531115285913 0.50977848246456 0.61410892975286 121.760 > 14 15 Sb 0.21468884714087 0.49022151753544 0.11410892975286 121.760 > 15 16 Sb 0.20101339527155 0.78810281543853 0.35717386117128 121.760 > 16 *17 O 0.91473699598417 0.08220379325936 0.54715530877099 15.999 > 17 *18 O 0.10436424928990 0.12921767200000 0.73638468581692 15.999 > 18 19 O 0.39563575071010 0.87078232800000 0.23638468581692 15.999 > 19 20 O 0.58526300401583 0.91779620674064 0.04715530877099 15.999 > 20 21 O 0.08526300401583 0.91779620674064 0.45284469122901 15.999 > 21 22 O 0.41473699598417 0.08220379325936 0.95284469122901 15.999 > 22 23 O 0.08526300401583 0.58220379325936 0.95284469122901 15.999 > 23 24 O 0.10436424928990 0.37078232800000 0.23638468581692 15.999 > 24 25 O 0.60436424928990 0.37078232800000 0.26361531418308 15.999 > 25 26 O 0.41473699598417 0.41779620674064 0.45284469122901 15.999 > 26 27 O 0.89563575071010 0.87078232800000 0.26361531418308 15.999 > 27 28 O 0.91473699598417 0.41779620674064 0.04715530877099 15.999 > 28 29 O 0.58526300401583 0.58220379325936 0.54715530877099 15.999 > 29 30 O 0.60436424928990 0.12921767200000 0.76361531418308 15.999 > 30 31 O 0.39563575071010 0.62921767200000 0.73638468581692 15.999 > 31 32 O 0.89563575071010 0.62921767200000 0.76361531418308 15.999 > 32 *33 F 0.51690291078343 0.68520687550875 0.95391857868061 18.998 > 33 34 F 0.48309708921657 0.31479312449125 0.04608142131940 18.998 > 34 *35 F 0.50560579254535 0.59644222813544 0.29954797323728 18.998 > 35 36 F 0.99439420745465 0.09644222813544 0.29954797323728 18.998 > 36 37 F 0.51690291078343 0.81479312449125 0.45391857868060 18.998 > 37 38 F 0.01690291078343 0.68520687550875 0.54608142131939 18.998 > 38 39 F 0.98309708921657 0.18520687550875 0.95391857868061 18.998 > 39 40 F 0.00560579254535 0.59644222813544 0.20045202676272 18.998 > 40 41 F 0.49439420745465 0.09644222813544 0.20045202676272 18.998 > 41 42 F 0.48309708921657 0.18520687550875 0.54608142131939 18.998 > 42 43 F 0.49439420745465 0.40355777186456 0.70045202676272 18.998 > 43 44 F 0.98309708921657 0.31479312449125 0.45391857868060 18.998 > 44 45 F 0.01690291078343 0.81479312449125 0.04608142131940 18.998 > 45 46 F 0.50560579254535 0.90355777186456 0.79954797323728 18.998 > 46 47 F 0.00560579254535 0.90355777186456 0.70045202676272 18.998 > 47 48 F 0.99439420745465 0.40355777186456 0.79954797323728 18.998 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.530650280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080484450000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664951340000000 Atomic positions (fractional): *1 Sb 0.23367113175718 0.71189718456147 0.64282613882872 121.760 > 1 2 Sb 0.56700446509052 0.71189718456147 0.64282613882872 121.760 > 1 3 Sb 0.90033779842385 0.71189718456147 0.64282613882872 121.760 > 1 *4 Sb 0.26177038428638 0.99022151753544 0.38589107024714 121.760 > 2 5 Sb 0.59510371761971 0.99022151753544 0.38589107024714 121.760 > 2 6 Sb 0.92843705095304 0.99022151753544 0.38589107024714 121.760 > 2 7 Sb 0.26177038428638 0.50977848246456 0.88589107024714 121.760 > 3 8 Sb 0.59510371761971 0.50977848246456 0.88589107024714 121.760 > 3 9 Sb 0.92843705095304 0.50977848246456 0.88589107024714 121.760 > 3 10 Sb 0.26632886824282 0.21189718456147 0.64282613882872 121.760 > 4 11 Sb 0.59966220157615 0.21189718456147 0.64282613882872 121.760 > 4 12 Sb 0.93299553490948 0.21189718456147 0.64282613882872 121.760 > 4 13 Sb 0.07156294904696 0.00977848246456 0.61410892975286 121.760 > 5 14 Sb 0.40489628238029 0.00977848246456 0.61410892975286 121.760 > 5 15 Sb 0.73822961571362 0.00977848246456 0.61410892975286 121.760 > 5 16 Sb 0.06700446509052 0.71189718456147 0.85717386117128 121.760 > 6 17 Sb 0.40033779842385 0.71189718456147 0.85717386117128 121.760 > 6 18 Sb 0.73367113175718 0.71189718456147 0.85717386117128 121.760 > 6 19 Sb 0.23822961571362 0.00977848246456 0.88589107024714 121.760 > 7 20 Sb 0.57156294904696 0.00977848246456 0.88589107024714 121.760 > 7 21 Sb 0.90489628238029 0.00977848246456 0.88589107024714 121.760 > 7 22 Sb 0.09966220157615 0.21189718456147 0.85717386117128 121.760 > 8 23 Sb 0.43299553490948 0.21189718456147 0.85717386117128 121.760 > 8 24 Sb 0.76632886824282 0.21189718456147 0.85717386117128 121.760 > 8 25 Sb 0.09510371761971 0.99022151753544 0.11410892975286 121.760 > 9 26 Sb 0.42843705095304 0.99022151753544 0.11410892975286 121.760 > 9 27 Sb 0.76177038428638 0.99022151753544 0.11410892975286 121.760 > 9 28 Sb 0.23367113175718 0.78810281543853 0.14282613882872 121.760 > 10 29 Sb 0.56700446509052 0.78810281543853 0.14282613882872 121.760 > 10 30 Sb 0.90033779842385 0.78810281543853 0.14282613882872 121.760 > 10 31 Sb 0.23822961571362 0.49022151753544 0.38589107024714 121.760 > 11 32 Sb 0.57156294904696 0.49022151753544 0.38589107024714 121.760 > 11 33 Sb 0.90489628238029 0.49022151753544 0.38589107024714 121.760 > 11 34 Sb 0.26632886824282 0.28810281543853 0.14282613882872 121.760 > 12 35 Sb 0.59966220157615 0.28810281543853 0.14282613882872 121.760 > 12 36 Sb 0.93299553490948 0.28810281543853 0.14282613882872 121.760 > 12 37 Sb 0.09966220157615 0.28810281543853 0.35717386117128 121.760 > 13 38 Sb 0.43299553490948 0.28810281543853 0.35717386117128 121.760 > 13 39 Sb 0.76632886824282 0.28810281543853 0.35717386117128 121.760 > 13 40 Sb 0.09510371761971 0.50977848246456 0.61410892975286 121.760 > 14 41 Sb 0.42843705095304 0.50977848246456 0.61410892975286 121.760 > 14 42 Sb 0.76177038428638 0.50977848246456 0.61410892975286 121.760 > 14 43 Sb 0.07156294904696 0.49022151753544 0.11410892975286 121.760 > 15 44 Sb 0.40489628238029 0.49022151753544 0.11410892975286 121.760 > 15 45 Sb 0.73822961571362 0.49022151753544 0.11410892975286 121.760 > 15 46 Sb 0.06700446509052 0.78810281543853 0.35717386117128 121.760 > 16 47 Sb 0.40033779842385 0.78810281543853 0.35717386117128 121.760 > 16 48 Sb 0.73367113175718 0.78810281543853 0.35717386117128 121.760 > 16 *49 O 0.30491233199472 0.08220379325936 0.54715530877099 15.999 > 17 50 O 0.63824566532806 0.08220379325936 0.54715530877099 15.999 > 17 51 O 0.97157899866139 0.08220379325936 0.54715530877099 15.999 > 17 *52 O 0.03478808309663 0.12921767200000 0.73638468581692 15.999 > 18 53 O 0.36812141642997 0.12921767200000 0.73638468581692 15.999 > 18 54 O 0.70145474976330 0.12921767200000 0.73638468581692 15.999 > 18 55 O 0.13187858357003 0.87078232800000 0.23638468581692 15.999 > 19 56 O 0.46521191690337 0.87078232800000 0.23638468581692 15.999 > 19 57 O 0.79854525023670 0.87078232800000 0.23638468581692 15.999 > 19 58 O 0.19508766800528 0.91779620674064 0.04715530877099 15.999 > 20 59 O 0.52842100133861 0.91779620674064 0.04715530877099 15.999 > 20 60 O 0.86175433467194 0.91779620674064 0.04715530877099 15.999 > 20 61 O 0.02842100133861 0.91779620674064 0.45284469122901 15.999 > 21 62 O 0.36175433467194 0.91779620674064 0.45284469122901 15.999 > 21 63 O 0.69508766800528 0.91779620674064 0.45284469122901 15.999 > 21 64 O 0.13824566532806 0.08220379325936 0.95284469122901 15.999 > 22 65 O 0.47157899866139 0.08220379325936 0.95284469122901 15.999 > 22 66 O 0.80491233199472 0.08220379325936 0.95284469122901 15.999 > 22 67 O 0.02842100133861 0.58220379325936 0.95284469122901 15.999 > 23 68 O 0.36175433467194 0.58220379325936 0.95284469122901 15.999 > 23 69 O 0.69508766800528 0.58220379325936 0.95284469122901 15.999 > 23 70 O 0.03478808309663 0.37078232800000 0.23638468581692 15.999 > 24 71 O 0.36812141642997 0.37078232800000 0.23638468581692 15.999 > 24 72 O 0.70145474976330 0.37078232800000 0.23638468581692 15.999 > 24 73 O 0.20145474976330 0.37078232800000 0.26361531418308 15.999 > 25 74 O 0.53478808309663 0.37078232800000 0.26361531418308 15.999 > 25 75 O 0.86812141642997 0.37078232800000 0.26361531418308 15.999 > 25 76 O 0.13824566532806 0.41779620674064 0.45284469122901 15.999 > 26 77 O 0.47157899866139 0.41779620674064 0.45284469122901 15.999 > 26 78 O 0.80491233199472 0.41779620674064 0.45284469122901 15.999 > 26 79 O 0.29854525023670 0.87078232800000 0.26361531418308 15.999 > 27 80 O 0.63187858357003 0.87078232800000 0.26361531418308 15.999 > 27 81 O 0.96521191690337 0.87078232800000 0.26361531418308 15.999 > 27 82 O 0.30491233199472 0.41779620674064 0.04715530877099 15.999 > 28 83 O 0.63824566532806 0.41779620674064 0.04715530877099 15.999 > 28 84 O 0.97157899866139 0.41779620674064 0.04715530877099 15.999 > 28 85 O 0.19508766800528 0.58220379325936 0.54715530877099 15.999 > 29 86 O 0.52842100133861 0.58220379325936 0.54715530877099 15.999 > 29 87 O 0.86175433467194 0.58220379325936 0.54715530877099 15.999 > 29 88 O 0.20145474976330 0.12921767200000 0.76361531418308 15.999 > 30 89 O 0.53478808309663 0.12921767200000 0.76361531418308 15.999 > 30 90 O 0.86812141642997 0.12921767200000 0.76361531418308 15.999 > 30 91 O 0.13187858357003 0.62921767200000 0.73638468581692 15.999 > 31 92 O 0.46521191690337 0.62921767200000 0.73638468581692 15.999 > 31 93 O 0.79854525023670 0.62921767200000 0.73638468581692 15.999 > 31 94 O 0.29854525023670 0.62921767200000 0.76361531418308 15.999 > 32 95 O 0.63187858357003 0.62921767200000 0.76361531418308 15.999 > 32 96 O 0.96521191690337 0.62921767200000 0.76361531418308 15.999 > 32 *97 F 0.17230097026114 0.68520687550875 0.95391857868061 18.998 > 33 98 F 0.50563430359448 0.68520687550875 0.95391857868061 18.998 > 33 99 F 0.83896763692781 0.68520687550875 0.95391857868061 18.998 > 33 100 F 0.16103236307219 0.31479312449125 0.04608142131940 18.998 > 34 101 F 0.49436569640552 0.31479312449125 0.04608142131940 18.998 > 34 102 F 0.82769902973886 0.31479312449125 0.04608142131940 18.998 > 34 *103 F 0.16853526418178 0.59644222813544 0.29954797323728 18.998 > 35 104 F 0.50186859751512 0.59644222813544 0.29954797323728 18.998 > 35 105 F 0.83520193084845 0.59644222813544 0.29954797323728 18.998 > 35 106 F 0.33146473581822 0.09644222813544 0.29954797323728 18.998 > 36 107 F 0.66479806915155 0.09644222813544 0.29954797323728 18.998 > 36 108 F 0.99813140248488 0.09644222813544 0.29954797323728 18.998 > 36 109 F 0.17230097026114 0.81479312449125 0.45391857868060 18.998 > 37 110 F 0.50563430359448 0.81479312449125 0.45391857868060 18.998 > 37 111 F 0.83896763692781 0.81479312449125 0.45391857868060 18.998 > 37 112 F 0.00563430359448 0.68520687550875 0.54608142131939 18.998 > 38 113 F 0.33896763692781 0.68520687550875 0.54608142131939 18.998 > 38 114 F 0.67230097026114 0.68520687550875 0.54608142131939 18.998 > 38 115 F 0.32769902973886 0.18520687550875 0.95391857868061 18.998 > 39 116 F 0.66103236307219 0.18520687550875 0.95391857868061 18.998 > 39 117 F 0.99436569640552 0.18520687550875 0.95391857868061 18.998 > 39 118 F 0.00186859751512 0.59644222813544 0.20045202676272 18.998 > 40 119 F 0.33520193084845 0.59644222813544 0.20045202676272 18.998 > 40 120 F 0.66853526418178 0.59644222813544 0.20045202676272 18.998 > 40 121 F 0.16479806915155 0.09644222813544 0.20045202676272 18.998 > 41 122 F 0.49813140248488 0.09644222813544 0.20045202676272 18.998 > 41 123 F 0.83146473581822 0.09644222813544 0.20045202676272 18.998 > 41 124 F 0.16103236307219 0.18520687550875 0.54608142131939 18.998 > 42 125 F 0.49436569640552 0.18520687550875 0.54608142131939 18.998 > 42 126 F 0.82769902973886 0.18520687550875 0.54608142131939 18.998 > 42 127 F 0.16479806915155 0.40355777186456 0.70045202676272 18.998 > 43 128 F 0.49813140248488 0.40355777186456 0.70045202676272 18.998 > 43 129 F 0.83146473581822 0.40355777186456 0.70045202676272 18.998 > 43 130 F 0.32769902973886 0.31479312449125 0.45391857868060 18.998 > 44 131 F 0.66103236307219 0.31479312449125 0.45391857868060 18.998 > 44 132 F 0.99436569640552 0.31479312449125 0.45391857868060 18.998 > 44 133 F 0.00563430359448 0.81479312449125 0.04608142131940 18.998 > 45 134 F 0.33896763692781 0.81479312449125 0.04608142131940 18.998 > 45 135 F 0.67230097026114 0.81479312449125 0.04608142131940 18.998 > 45 136 F 0.16853526418178 0.90355777186456 0.79954797323728 18.998 > 46 137 F 0.50186859751512 0.90355777186456 0.79954797323728 18.998 > 46 138 F 0.83520193084845 0.90355777186456 0.79954797323728 18.998 > 46 139 F 0.00186859751512 0.90355777186456 0.70045202676272 18.998 > 47 140 F 0.33520193084845 0.90355777186456 0.70045202676272 18.998 > 47 141 F 0.66853526418178 0.90355777186456 0.70045202676272 18.998 > 47 142 F 0.33146473581822 0.40355777186456 0.79954797323728 18.998 > 48 143 F 0.66479806915155 0.40355777186456 0.79954797323728 18.998 > 48 144 F 0.99813140248488 0.40355777186456 0.79954797323728 18.998 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0526062 0.0000000 0.0000000 0.0000000 3.8624398 0.0000000 0.0000000 0.0000000 4.3989297 -------------------------- Born effective charges -------------------------- 1 Sb 4.2581656 0.1762588 0.2099440 0.3662416 3.3672797 -0.4645243 0.1552792 -0.4251145 4.0042940 2 Sb 3.3092792 0.3547577 0.1434201 0.3024756 3.5599231 0.4708884 0.1052174 0.9827084 4.3030134 3 Sb 3.3092792 -0.3547577 0.1434201 -0.3024756 3.5599231 -0.4708884 0.1052174 -0.9827084 4.3030134 4 Sb 4.2581656 -0.1762588 -0.2099440 -0.3662416 3.3672797 -0.4645243 -0.1552792 -0.4251145 4.0042940 5 Sb 3.3092792 0.3547577 0.1434201 0.3024756 3.5599231 0.4708884 0.1052174 0.9827084 4.3030134 6 Sb 4.2581656 0.1762588 -0.2099440 0.3662416 3.3672797 0.4645243 -0.1552792 0.4251145 4.0042940 7 Sb 3.3092792 0.3547577 -0.1434201 0.3024756 3.5599231 -0.4708884 -0.1052174 -0.9827084 4.3030134 8 Sb 4.2581656 -0.1762588 0.2099440 -0.3662416 3.3672797 0.4645243 0.1552792 0.4251145 4.0042940 9 Sb 3.3092792 0.3547577 -0.1434201 0.3024756 3.5599231 -0.4708884 -0.1052174 -0.9827084 4.3030134 10 Sb 4.2581656 -0.1762588 0.2099440 -0.3662416 3.3672797 0.4645243 0.1552792 0.4251145 4.0042940 11 Sb 3.3092792 -0.3547577 -0.1434201 -0.3024756 3.5599231 0.4708884 -0.1052174 0.9827084 4.3030134 12 Sb 4.2581656 0.1762588 -0.2099440 0.3662416 3.3672797 0.4645243 -0.1552792 0.4251145 4.0042940 13 Sb 4.2581656 0.1762588 0.2099440 0.3662416 3.3672797 -0.4645243 0.1552792 -0.4251145 4.0042940 14 Sb 3.3092792 -0.3547577 -0.1434201 -0.3024756 3.5599231 0.4708884 -0.1052174 0.9827084 4.3030134 15 Sb 3.3092792 -0.3547577 0.1434201 -0.3024756 3.5599231 -0.4708884 0.1052174 -0.9827084 4.3030134 16 Sb 4.2581656 -0.1762588 -0.2099440 -0.3662416 3.3672797 -0.4645243 -0.1552792 -0.4251145 4.0042940 17 O -1.8915248 0.7666673 -0.2084570 0.4902326 -2.0921534 -0.9373008 -0.6451698 -1.2786491 -2.5568447 18 O -2.4078246 -0.0044784 -0.9702177 0.2859527 -1.9749517 -0.8405078 -0.5396713 -1.2894622 -2.9215127 19 O -2.4078246 -0.0044784 0.9702177 0.2859527 -1.9749517 0.8405078 0.5396713 1.2894622 -2.9215127 20 O -1.8915248 0.7666673 0.2084570 0.4902326 -2.0921534 0.9373008 0.6451698 1.2786491 -2.5568447 21 O -1.8915248 0.7666673 -0.2084570 0.4902326 -2.0921534 -0.9373008 -0.6451698 -1.2786491 -2.5568447 22 O -1.8915248 0.7666673 0.2084570 0.4902326 -2.0921534 0.9373008 0.6451698 1.2786491 -2.5568447 23 O -1.8915248 -0.7666673 -0.2084570 -0.4902326 -2.0921534 0.9373008 -0.6451698 1.2786491 -2.5568447 24 O -2.4078246 0.0044784 -0.9702177 -0.2859527 -1.9749517 0.8405078 -0.5396713 1.2894622 -2.9215127 25 O -2.4078246 0.0044784 0.9702177 -0.2859527 -1.9749517 -0.8405078 0.5396713 -1.2894622 -2.9215127 26 O -1.8915248 -0.7666673 0.2084570 -0.4902326 -2.0921534 -0.9373008 0.6451698 -1.2786491 -2.5568447 27 O -2.4078246 -0.0044784 -0.9702177 0.2859527 -1.9749517 -0.8405078 -0.5396713 -1.2894622 -2.9215127 28 O -1.8915248 -0.7666673 -0.2084570 -0.4902326 -2.0921534 0.9373008 -0.6451698 1.2786491 -2.5568447 29 O -1.8915248 -0.7666673 0.2084570 -0.4902326 -2.0921534 -0.9373008 0.6451698 -1.2786491 -2.5568447 30 O -2.4078246 -0.0044784 0.9702177 0.2859527 -1.9749517 0.8405078 0.5396713 1.2894622 -2.9215127 31 O -2.4078246 0.0044784 0.9702177 -0.2859527 -1.9749517 -0.8405078 0.5396713 -1.2894622 -2.9215127 32 O -2.4078246 0.0044784 -0.9702177 -0.2859527 -1.9749517 0.8405078 -0.5396713 1.2894622 -2.9215127 33 F -2.0161643 0.5393217 -0.6827512 -0.0302869 -1.1755375 -0.5138359 -0.8028711 -0.1230326 -1.5927579 34 F -2.0161643 0.5393217 -0.6827512 -0.0302869 -1.1755375 -0.5138359 -0.8028711 -0.1230326 -1.5927579 35 F -1.2519310 0.4501308 -0.4322837 0.7392759 -1.6845602 0.4919544 -0.5436718 0.3691653 -1.2361922 36 F -1.2519310 -0.4501308 0.4322837 -0.7392759 -1.6845602 0.4919544 0.5436718 0.3691653 -1.2361922 37 F -2.0161643 -0.5393217 -0.6827512 0.0302869 -1.1755375 0.5138359 -0.8028711 0.1230326 -1.5927579 38 F -2.0161643 0.5393217 0.6827512 -0.0302869 -1.1755375 0.5138359 0.8028711 0.1230326 -1.5927579 39 F -2.0161643 -0.5393217 0.6827512 0.0302869 -1.1755375 -0.5138359 0.8028711 -0.1230326 -1.5927579 40 F -1.2519310 0.4501308 0.4322837 0.7392759 -1.6845602 -0.4919544 0.5436718 -0.3691653 -1.2361922 41 F -1.2519310 -0.4501308 -0.4322837 -0.7392759 -1.6845602 -0.4919544 -0.5436718 -0.3691653 -1.2361922 42 F -2.0161643 -0.5393217 -0.6827512 0.0302869 -1.1755375 0.5138359 -0.8028711 0.1230326 -1.5927579 43 F -1.2519310 0.4501308 -0.4322837 0.7392759 -1.6845602 0.4919544 -0.5436718 0.3691653 -1.2361922 44 F -2.0161643 0.5393217 0.6827512 -0.0302869 -1.1755375 0.5138359 0.8028711 0.1230326 -1.5927579 45 F -2.0161643 -0.5393217 0.6827512 0.0302869 -1.1755375 -0.5138359 0.8028711 -0.1230326 -1.5927579 46 F -1.2519310 -0.4501308 -0.4322837 -0.7392759 -1.6845602 -0.4919544 -0.5436718 -0.3691653 -1.2361922 47 F -1.2519310 -0.4501308 0.4322837 -0.7392759 -1.6845602 0.4919544 0.5436718 0.3691653 -1.2361922 48 F -1.2519310 0.4501308 0.4322837 0.7392759 -1.6845602 -0.4919544 0.5436718 -0.3691653 -1.2361922 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 31464/31464 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3978), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 240), data: True |-- (250, 240), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.017 Solver_block: 100 / 720 - Time: 1.488 Solver_block: 200 / 720 - Time: 1.322 Solver_block: 300 / 720 - Time: 1.241 Solver_block: 400 / 720 - Time: 1.273 Solver_block: 500 / 720 - Time: 1.278 Solver_block: 600 / 720 - Time: 1.258 Solver_block: 700 / 720 - Time: 1.254 Solver_block: 720 / 720 - Time: 0.415 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.856 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 31464/31464 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3978), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 240), data: True |-- (250, 240), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:21:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:21:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.510216760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080484450000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664951340000000 Atomic positions (fractional): 1 Sb 0.70101339527155 0.71189718456147 0.64282613882872 121.760 2 Sb 0.78531115285913 0.99022151753544 0.38589107024714 121.760 3 Sb 0.78531115285913 0.50977848246456 0.88589107024714 121.760 4 Sb 0.79898660472845 0.21189718456147 0.64282613882872 121.760 5 Sb 0.21468884714087 0.00977848246456 0.61410892975286 121.760 6 Sb 0.20101339527155 0.71189718456147 0.85717386117128 121.760 7 Sb 0.71468884714087 0.00977848246456 0.88589107024714 121.760 8 Sb 0.29898660472845 0.21189718456147 0.85717386117128 121.760 9 Sb 0.28531115285913 0.99022151753544 0.11410892975286 121.760 10 Sb 0.70101339527155 0.78810281543853 0.14282613882872 121.760 11 Sb 0.71468884714087 0.49022151753544 0.38589107024714 121.760 12 Sb 0.79898660472845 0.28810281543853 0.14282613882872 121.760 13 Sb 0.29898660472845 0.28810281543853 0.35717386117128 121.760 14 Sb 0.28531115285913 0.50977848246456 0.61410892975286 121.760 15 Sb 0.21468884714087 0.49022151753544 0.11410892975286 121.760 16 Sb 0.20101339527155 0.78810281543853 0.35717386117128 121.760 17 O 0.91473699598417 0.08220379325936 0.54715530877099 15.999 18 O 0.10436424928990 0.12921767200000 0.73638468581692 15.999 19 O 0.39563575071010 0.87078232800000 0.23638468581692 15.999 20 O 0.58526300401583 0.91779620674064 0.04715530877099 15.999 21 O 0.08526300401583 0.91779620674064 0.45284469122901 15.999 22 O 0.41473699598417 0.08220379325936 0.95284469122901 15.999 23 O 0.08526300401583 0.58220379325936 0.95284469122901 15.999 24 O 0.10436424928990 0.37078232800000 0.23638468581692 15.999 25 O 0.60436424928990 0.37078232800000 0.26361531418308 15.999 26 O 0.41473699598417 0.41779620674064 0.45284469122901 15.999 27 O 0.89563575071010 0.87078232800000 0.26361531418308 15.999 28 O 0.91473699598417 0.41779620674064 0.04715530877099 15.999 29 O 0.58526300401583 0.58220379325936 0.54715530877099 15.999 30 O 0.60436424928990 0.12921767200000 0.76361531418308 15.999 31 O 0.39563575071010 0.62921767200000 0.73638468581692 15.999 32 O 0.89563575071010 0.62921767200000 0.76361531418308 15.999 33 F 0.51690291078343 0.68520687550875 0.95391857868061 18.998 34 F 0.48309708921657 0.31479312449125 0.04608142131940 18.998 35 F 0.50560579254535 0.59644222813544 0.29954797323728 18.998 36 F 0.99439420745465 0.09644222813544 0.29954797323728 18.998 37 F 0.51690291078343 0.81479312449125 0.45391857868060 18.998 38 F 0.01690291078343 0.68520687550875 0.54608142131939 18.998 39 F 0.98309708921657 0.18520687550875 0.95391857868061 18.998 40 F 0.00560579254535 0.59644222813544 0.20045202676272 18.998 41 F 0.49439420745465 0.09644222813544 0.20045202676272 18.998 42 F 0.48309708921657 0.18520687550875 0.54608142131939 18.998 43 F 0.49439420745465 0.40355777186456 0.70045202676272 18.998 44 F 0.98309708921657 0.31479312449125 0.45391857868060 18.998 45 F 0.01690291078343 0.81479312449125 0.04608142131940 18.998 46 F 0.50560579254535 0.90355777186456 0.79954797323728 18.998 47 F 0.00560579254535 0.90355777186456 0.70045202676272 18.998 48 F 0.99439420745465 0.40355777186456 0.79954797323728 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.530650280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080484450000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664951340000000 Atomic positions (fractional): 1 Sb 0.23367113175718 0.71189718456147 0.64282613882872 121.760 > 1 2 Sb 0.56700446509052 0.71189718456147 0.64282613882872 121.760 > 1 3 Sb 0.90033779842385 0.71189718456147 0.64282613882872 121.760 > 1 4 Sb 0.26177038428638 0.99022151753544 0.38589107024714 121.760 > 4 5 Sb 0.59510371761971 0.99022151753544 0.38589107024714 121.760 > 4 6 Sb 0.92843705095304 0.99022151753544 0.38589107024714 121.760 > 4 7 Sb 0.26177038428638 0.50977848246456 0.88589107024714 121.760 > 7 8 Sb 0.59510371761971 0.50977848246456 0.88589107024714 121.760 > 7 9 Sb 0.92843705095304 0.50977848246456 0.88589107024714 121.760 > 7 10 Sb 0.26632886824282 0.21189718456147 0.64282613882872 121.760 > 10 11 Sb 0.59966220157615 0.21189718456147 0.64282613882872 121.760 > 10 12 Sb 0.93299553490948 0.21189718456147 0.64282613882872 121.760 > 10 13 Sb 0.07156294904696 0.00977848246456 0.61410892975286 121.760 > 13 14 Sb 0.40489628238029 0.00977848246456 0.61410892975286 121.760 > 13 15 Sb 0.73822961571362 0.00977848246456 0.61410892975286 121.760 > 13 16 Sb 0.06700446509052 0.71189718456147 0.85717386117128 121.760 > 16 17 Sb 0.40033779842385 0.71189718456147 0.85717386117128 121.760 > 16 18 Sb 0.73367113175718 0.71189718456147 0.85717386117128 121.760 > 16 19 Sb 0.23822961571362 0.00977848246456 0.88589107024714 121.760 > 19 20 Sb 0.57156294904696 0.00977848246456 0.88589107024714 121.760 > 19 21 Sb 0.90489628238029 0.00977848246456 0.88589107024714 121.760 > 19 22 Sb 0.09966220157615 0.21189718456147 0.85717386117128 121.760 > 22 23 Sb 0.43299553490948 0.21189718456147 0.85717386117128 121.760 > 22 24 Sb 0.76632886824282 0.21189718456147 0.85717386117128 121.760 > 22 25 Sb 0.09510371761971 0.99022151753544 0.11410892975286 121.760 > 25 26 Sb 0.42843705095304 0.99022151753544 0.11410892975286 121.760 > 25 27 Sb 0.76177038428638 0.99022151753544 0.11410892975286 121.760 > 25 28 Sb 0.23367113175718 0.78810281543853 0.14282613882872 121.760 > 28 29 Sb 0.56700446509052 0.78810281543853 0.14282613882872 121.760 > 28 30 Sb 0.90033779842385 0.78810281543853 0.14282613882872 121.760 > 28 31 Sb 0.23822961571362 0.49022151753544 0.38589107024714 121.760 > 31 32 Sb 0.57156294904696 0.49022151753544 0.38589107024714 121.760 > 31 33 Sb 0.90489628238029 0.49022151753544 0.38589107024714 121.760 > 31 34 Sb 0.26632886824282 0.28810281543853 0.14282613882872 121.760 > 34 35 Sb 0.59966220157615 0.28810281543853 0.14282613882872 121.760 > 34 36 Sb 0.93299553490948 0.28810281543853 0.14282613882872 121.760 > 34 37 Sb 0.09966220157615 0.28810281543853 0.35717386117128 121.760 > 37 38 Sb 0.43299553490948 0.28810281543853 0.35717386117128 121.760 > 37 39 Sb 0.76632886824282 0.28810281543853 0.35717386117128 121.760 > 37 40 Sb 0.09510371761971 0.50977848246456 0.61410892975286 121.760 > 40 41 Sb 0.42843705095304 0.50977848246456 0.61410892975286 121.760 > 40 42 Sb 0.76177038428638 0.50977848246456 0.61410892975286 121.760 > 40 43 Sb 0.07156294904696 0.49022151753544 0.11410892975286 121.760 > 43 44 Sb 0.40489628238029 0.49022151753544 0.11410892975286 121.760 > 43 45 Sb 0.73822961571362 0.49022151753544 0.11410892975286 121.760 > 43 46 Sb 0.06700446509052 0.78810281543853 0.35717386117128 121.760 > 46 47 Sb 0.40033779842385 0.78810281543853 0.35717386117128 121.760 > 46 48 Sb 0.73367113175718 0.78810281543853 0.35717386117128 121.760 > 46 49 O 0.30491233199472 0.08220379325936 0.54715530877099 15.999 > 49 50 O 0.63824566532806 0.08220379325936 0.54715530877099 15.999 > 49 51 O 0.97157899866139 0.08220379325936 0.54715530877099 15.999 > 49 52 O 0.03478808309663 0.12921767200000 0.73638468581692 15.999 > 52 53 O 0.36812141642997 0.12921767200000 0.73638468581692 15.999 > 52 54 O 0.70145474976330 0.12921767200000 0.73638468581692 15.999 > 52 55 O 0.13187858357003 0.87078232800000 0.23638468581692 15.999 > 55 56 O 0.46521191690337 0.87078232800000 0.23638468581692 15.999 > 55 57 O 0.79854525023670 0.87078232800000 0.23638468581692 15.999 > 55 58 O 0.19508766800528 0.91779620674064 0.04715530877099 15.999 > 58 59 O 0.52842100133861 0.91779620674064 0.04715530877099 15.999 > 58 60 O 0.86175433467194 0.91779620674064 0.04715530877099 15.999 > 58 61 O 0.02842100133861 0.91779620674064 0.45284469122901 15.999 > 61 62 O 0.36175433467194 0.91779620674064 0.45284469122901 15.999 > 61 63 O 0.69508766800528 0.91779620674064 0.45284469122901 15.999 > 61 64 O 0.13824566532806 0.08220379325936 0.95284469122901 15.999 > 64 65 O 0.47157899866139 0.08220379325936 0.95284469122901 15.999 > 64 66 O 0.80491233199472 0.08220379325936 0.95284469122901 15.999 > 64 67 O 0.02842100133861 0.58220379325936 0.95284469122901 15.999 > 67 68 O 0.36175433467194 0.58220379325936 0.95284469122901 15.999 > 67 69 O 0.69508766800528 0.58220379325936 0.95284469122901 15.999 > 67 70 O 0.03478808309663 0.37078232800000 0.23638468581692 15.999 > 70 71 O 0.36812141642997 0.37078232800000 0.23638468581692 15.999 > 70 72 O 0.70145474976330 0.37078232800000 0.23638468581692 15.999 > 70 73 O 0.20145474976330 0.37078232800000 0.26361531418308 15.999 > 73 74 O 0.53478808309663 0.37078232800000 0.26361531418308 15.999 > 73 75 O 0.86812141642997 0.37078232800000 0.26361531418308 15.999 > 73 76 O 0.13824566532806 0.41779620674064 0.45284469122901 15.999 > 76 77 O 0.47157899866139 0.41779620674064 0.45284469122901 15.999 > 76 78 O 0.80491233199472 0.41779620674064 0.45284469122901 15.999 > 76 79 O 0.29854525023670 0.87078232800000 0.26361531418308 15.999 > 79 80 O 0.63187858357003 0.87078232800000 0.26361531418308 15.999 > 79 81 O 0.96521191690337 0.87078232800000 0.26361531418308 15.999 > 79 82 O 0.30491233199472 0.41779620674064 0.04715530877099 15.999 > 82 83 O 0.63824566532806 0.41779620674064 0.04715530877099 15.999 > 82 84 O 0.97157899866139 0.41779620674064 0.04715530877099 15.999 > 82 85 O 0.19508766800528 0.58220379325936 0.54715530877099 15.999 > 85 86 O 0.52842100133861 0.58220379325936 0.54715530877099 15.999 > 85 87 O 0.86175433467194 0.58220379325936 0.54715530877099 15.999 > 85 88 O 0.20145474976330 0.12921767200000 0.76361531418308 15.999 > 88 89 O 0.53478808309663 0.12921767200000 0.76361531418308 15.999 > 88 90 O 0.86812141642997 0.12921767200000 0.76361531418308 15.999 > 88 91 O 0.13187858357003 0.62921767200000 0.73638468581692 15.999 > 91 92 O 0.46521191690337 0.62921767200000 0.73638468581692 15.999 > 91 93 O 0.79854525023670 0.62921767200000 0.73638468581692 15.999 > 91 94 O 0.29854525023670 0.62921767200000 0.76361531418308 15.999 > 94 95 O 0.63187858357003 0.62921767200000 0.76361531418308 15.999 > 94 96 O 0.96521191690337 0.62921767200000 0.76361531418308 15.999 > 94 97 F 0.17230097026114 0.68520687550875 0.95391857868061 18.998 > 97 98 F 0.50563430359448 0.68520687550875 0.95391857868061 18.998 > 97 99 F 0.83896763692781 0.68520687550875 0.95391857868061 18.998 > 97 100 F 0.16103236307219 0.31479312449125 0.04608142131940 18.998 > 100 101 F 0.49436569640552 0.31479312449125 0.04608142131940 18.998 > 100 102 F 0.82769902973886 0.31479312449125 0.04608142131940 18.998 > 100 103 F 0.16853526418178 0.59644222813544 0.29954797323728 18.998 > 103 104 F 0.50186859751512 0.59644222813544 0.29954797323728 18.998 > 103 105 F 0.83520193084845 0.59644222813544 0.29954797323728 18.998 > 103 106 F 0.33146473581822 0.09644222813544 0.29954797323728 18.998 > 106 107 F 0.66479806915155 0.09644222813544 0.29954797323728 18.998 > 106 108 F 0.99813140248488 0.09644222813544 0.29954797323728 18.998 > 106 109 F 0.17230097026114 0.81479312449125 0.45391857868060 18.998 > 109 110 F 0.50563430359448 0.81479312449125 0.45391857868060 18.998 > 109 111 F 0.83896763692781 0.81479312449125 0.45391857868060 18.998 > 109 112 F 0.00563430359448 0.68520687550875 0.54608142131939 18.998 > 112 113 F 0.33896763692781 0.68520687550875 0.54608142131939 18.998 > 112 114 F 0.67230097026114 0.68520687550875 0.54608142131939 18.998 > 112 115 F 0.32769902973886 0.18520687550875 0.95391857868061 18.998 > 115 116 F 0.66103236307219 0.18520687550875 0.95391857868061 18.998 > 115 117 F 0.99436569640552 0.18520687550875 0.95391857868061 18.998 > 115 118 F 0.00186859751512 0.59644222813544 0.20045202676272 18.998 > 118 119 F 0.33520193084845 0.59644222813544 0.20045202676272 18.998 > 118 120 F 0.66853526418178 0.59644222813544 0.20045202676272 18.998 > 118 121 F 0.16479806915155 0.09644222813544 0.20045202676272 18.998 > 121 122 F 0.49813140248488 0.09644222813544 0.20045202676272 18.998 > 121 123 F 0.83146473581822 0.09644222813544 0.20045202676272 18.998 > 121 124 F 0.16103236307219 0.18520687550875 0.54608142131939 18.998 > 124 125 F 0.49436569640552 0.18520687550875 0.54608142131939 18.998 > 124 126 F 0.82769902973886 0.18520687550875 0.54608142131939 18.998 > 124 127 F 0.16479806915155 0.40355777186456 0.70045202676272 18.998 > 127 128 F 0.49813140248488 0.40355777186456 0.70045202676272 18.998 > 127 129 F 0.83146473581822 0.40355777186456 0.70045202676272 18.998 > 127 130 F 0.32769902973886 0.31479312449125 0.45391857868060 18.998 > 130 131 F 0.66103236307219 0.31479312449125 0.45391857868060 18.998 > 130 132 F 0.99436569640552 0.31479312449125 0.45391857868060 18.998 > 130 133 F 0.00563430359448 0.81479312449125 0.04608142131940 18.998 > 133 134 F 0.33896763692781 0.81479312449125 0.04608142131940 18.998 > 133 135 F 0.67230097026114 0.81479312449125 0.04608142131940 18.998 > 133 136 F 0.16853526418178 0.90355777186456 0.79954797323728 18.998 > 136 137 F 0.50186859751512 0.90355777186456 0.79954797323728 18.998 > 136 138 F 0.83520193084845 0.90355777186456 0.79954797323728 18.998 > 136 139 F 0.00186859751512 0.90355777186456 0.70045202676272 18.998 > 139 140 F 0.33520193084845 0.90355777186456 0.70045202676272 18.998 > 139 141 F 0.66853526418178 0.90355777186456 0.70045202676272 18.998 > 139 142 F 0.33146473581822 0.40355777186456 0.79954797323728 18.998 > 142 143 F 0.66479806915155 0.40355777186456 0.79954797323728 18.998 > 142 144 F 0.99813140248488 0.40355777186456 0.79954797323728 18.998 > 142 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0526062 0.0000000 0.0000000 0.0000000 3.8624398 0.0000000 0.0000000 0.0000000 4.3989297 -------------------------- Born effective charges -------------------------- 1 Sb 4.2581656 0.1762588 0.2099440 0.3662416 3.3672797 -0.4645243 0.1552792 -0.4251145 4.0042940 2 Sb 3.3092792 0.3547577 0.1434201 0.3024756 3.5599231 0.4708884 0.1052174 0.9827084 4.3030134 3 Sb 3.3092792 -0.3547577 0.1434201 -0.3024756 3.5599231 -0.4708884 0.1052174 -0.9827084 4.3030134 4 Sb 4.2581656 -0.1762588 -0.2099440 -0.3662416 3.3672797 -0.4645243 -0.1552792 -0.4251145 4.0042940 5 Sb 3.3092792 0.3547577 0.1434201 0.3024756 3.5599231 0.4708884 0.1052174 0.9827084 4.3030134 6 Sb 4.2581656 0.1762588 -0.2099440 0.3662416 3.3672797 0.4645243 -0.1552792 0.4251145 4.0042940 7 Sb 3.3092792 0.3547577 -0.1434201 0.3024756 3.5599231 -0.4708884 -0.1052174 -0.9827084 4.3030134 8 Sb 4.2581656 -0.1762588 0.2099440 -0.3662416 3.3672797 0.4645243 0.1552792 0.4251145 4.0042940 9 Sb 3.3092792 0.3547577 -0.1434201 0.3024756 3.5599231 -0.4708884 -0.1052174 -0.9827084 4.3030134 10 Sb 4.2581656 -0.1762588 0.2099440 -0.3662416 3.3672797 0.4645243 0.1552792 0.4251145 4.0042940 11 Sb 3.3092792 -0.3547577 -0.1434201 -0.3024756 3.5599231 0.4708884 -0.1052174 0.9827084 4.3030134 12 Sb 4.2581656 0.1762588 -0.2099440 0.3662416 3.3672797 0.4645243 -0.1552792 0.4251145 4.0042940 13 Sb 4.2581656 0.1762588 0.2099440 0.3662416 3.3672797 -0.4645243 0.1552792 -0.4251145 4.0042940 14 Sb 3.3092792 -0.3547577 -0.1434201 -0.3024756 3.5599231 0.4708884 -0.1052174 0.9827084 4.3030134 15 Sb 3.3092792 -0.3547577 0.1434201 -0.3024756 3.5599231 -0.4708884 0.1052174 -0.9827084 4.3030134 16 Sb 4.2581656 -0.1762588 -0.2099440 -0.3662416 3.3672797 -0.4645243 -0.1552792 -0.4251145 4.0042940 17 O -1.8915248 0.7666673 -0.2084570 0.4902326 -2.0921534 -0.9373008 -0.6451698 -1.2786491 -2.5568447 18 O -2.4078246 -0.0044784 -0.9702177 0.2859527 -1.9749517 -0.8405078 -0.5396713 -1.2894622 -2.9215127 19 O -2.4078246 -0.0044784 0.9702177 0.2859527 -1.9749517 0.8405078 0.5396713 1.2894622 -2.9215127 20 O -1.8915248 0.7666673 0.2084570 0.4902326 -2.0921534 0.9373008 0.6451698 1.2786491 -2.5568447 21 O -1.8915248 0.7666673 -0.2084570 0.4902326 -2.0921534 -0.9373008 -0.6451698 -1.2786491 -2.5568447 22 O -1.8915248 0.7666673 0.2084570 0.4902326 -2.0921534 0.9373008 0.6451698 1.2786491 -2.5568447 23 O -1.8915248 -0.7666673 -0.2084570 -0.4902326 -2.0921534 0.9373008 -0.6451698 1.2786491 -2.5568447 24 O -2.4078246 0.0044784 -0.9702177 -0.2859527 -1.9749517 0.8405078 -0.5396713 1.2894622 -2.9215127 25 O -2.4078246 0.0044784 0.9702177 -0.2859527 -1.9749517 -0.8405078 0.5396713 -1.2894622 -2.9215127 26 O -1.8915248 -0.7666673 0.2084570 -0.4902326 -2.0921534 -0.9373008 0.6451698 -1.2786491 -2.5568447 27 O -2.4078246 -0.0044784 -0.9702177 0.2859527 -1.9749517 -0.8405078 -0.5396713 -1.2894622 -2.9215127 28 O -1.8915248 -0.7666673 -0.2084570 -0.4902326 -2.0921534 0.9373008 -0.6451698 1.2786491 -2.5568447 29 O -1.8915248 -0.7666673 0.2084570 -0.4902326 -2.0921534 -0.9373008 0.6451698 -1.2786491 -2.5568447 30 O -2.4078246 -0.0044784 0.9702177 0.2859527 -1.9749517 0.8405078 0.5396713 1.2894622 -2.9215127 31 O -2.4078246 0.0044784 0.9702177 -0.2859527 -1.9749517 -0.8405078 0.5396713 -1.2894622 -2.9215127 32 O -2.4078246 0.0044784 -0.9702177 -0.2859527 -1.9749517 0.8405078 -0.5396713 1.2894622 -2.9215127 33 F -2.0161643 0.5393217 -0.6827512 -0.0302869 -1.1755375 -0.5138359 -0.8028711 -0.1230326 -1.5927579 34 F -2.0161643 0.5393217 -0.6827512 -0.0302869 -1.1755375 -0.5138359 -0.8028711 -0.1230326 -1.5927579 35 F -1.2519310 0.4501308 -0.4322837 0.7392759 -1.6845602 0.4919544 -0.5436718 0.3691653 -1.2361922 36 F -1.2519310 -0.4501308 0.4322837 -0.7392759 -1.6845602 0.4919544 0.5436718 0.3691653 -1.2361922 37 F -2.0161643 -0.5393217 -0.6827512 0.0302869 -1.1755375 0.5138359 -0.8028711 0.1230326 -1.5927579 38 F -2.0161643 0.5393217 0.6827512 -0.0302869 -1.1755375 0.5138359 0.8028711 0.1230326 -1.5927579 39 F -2.0161643 -0.5393217 0.6827512 0.0302869 -1.1755375 -0.5138359 0.8028711 -0.1230326 -1.5927579 40 F -1.2519310 0.4501308 0.4322837 0.7392759 -1.6845602 -0.4919544 0.5436718 -0.3691653 -1.2361922 41 F -1.2519310 -0.4501308 -0.4322837 -0.7392759 -1.6845602 -0.4919544 -0.5436718 -0.3691653 -1.2361922 42 F -2.0161643 -0.5393217 -0.6827512 0.0302869 -1.1755375 0.5138359 -0.8028711 0.1230326 -1.5927579 43 F -1.2519310 0.4501308 -0.4322837 0.7392759 -1.6845602 0.4919544 -0.5436718 0.3691653 -1.2361922 44 F -2.0161643 0.5393217 0.6827512 -0.0302869 -1.1755375 0.5138359 0.8028711 0.1230326 -1.5927579 45 F -2.0161643 -0.5393217 0.6827512 0.0302869 -1.1755375 -0.5138359 0.8028711 -0.1230326 -1.5927579 46 F -1.2519310 -0.4501308 -0.4322837 -0.7392759 -1.6845602 -0.4919544 -0.5436718 -0.3691653 -1.2361922 47 F -1.2519310 -0.4501308 0.4322837 -0.7392759 -1.6845602 0.4919544 0.5436718 0.3691653 -1.2361922 48 F -1.2519310 0.4501308 0.4322837 0.7392759 -1.6845602 -0.4919544 0.5436718 -0.3691653 -1.2361922 ---------------------------------------------------------------------------- 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[ 4, 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[ 52, 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] Computing fc3[ 103, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 17:22:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:22:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.510216760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080484450000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664951340000000 Atomic positions (fractional): 1 Sb 0.70101339527155 0.71189718456147 0.64282613882872 121.760 2 Sb 0.78531115285913 0.99022151753544 0.38589107024714 121.760 3 Sb 0.78531115285913 0.50977848246456 0.88589107024714 121.760 4 Sb 0.79898660472845 0.21189718456147 0.64282613882872 121.760 5 Sb 0.21468884714087 0.00977848246456 0.61410892975286 121.760 6 Sb 0.20101339527155 0.71189718456147 0.85717386117128 121.760 7 Sb 0.71468884714087 0.00977848246456 0.88589107024714 121.760 8 Sb 0.29898660472845 0.21189718456147 0.85717386117128 121.760 9 Sb 0.28531115285913 0.99022151753544 0.11410892975286 121.760 10 Sb 0.70101339527155 0.78810281543853 0.14282613882872 121.760 11 Sb 0.71468884714087 0.49022151753544 0.38589107024714 121.760 12 Sb 0.79898660472845 0.28810281543853 0.14282613882872 121.760 13 Sb 0.29898660472845 0.28810281543853 0.35717386117128 121.760 14 Sb 0.28531115285913 0.50977848246456 0.61410892975286 121.760 15 Sb 0.21468884714087 0.49022151753544 0.11410892975286 121.760 16 Sb 0.20101339527155 0.78810281543853 0.35717386117128 121.760 17 O 0.91473699598417 0.08220379325936 0.54715530877099 15.999 18 O 0.10436424928990 0.12921767200000 0.73638468581692 15.999 19 O 0.39563575071010 0.87078232800000 0.23638468581692 15.999 20 O 0.58526300401583 0.91779620674064 0.04715530877099 15.999 21 O 0.08526300401583 0.91779620674064 0.45284469122901 15.999 22 O 0.41473699598417 0.08220379325936 0.95284469122901 15.999 23 O 0.08526300401583 0.58220379325936 0.95284469122901 15.999 24 O 0.10436424928990 0.37078232800000 0.23638468581692 15.999 25 O 0.60436424928990 0.37078232800000 0.26361531418308 15.999 26 O 0.41473699598417 0.41779620674064 0.45284469122901 15.999 27 O 0.89563575071010 0.87078232800000 0.26361531418308 15.999 28 O 0.91473699598417 0.41779620674064 0.04715530877099 15.999 29 O 0.58526300401583 0.58220379325936 0.54715530877099 15.999 30 O 0.60436424928990 0.12921767200000 0.76361531418308 15.999 31 O 0.39563575071010 0.62921767200000 0.73638468581692 15.999 32 O 0.89563575071010 0.62921767200000 0.76361531418308 15.999 33 F 0.51690291078343 0.68520687550875 0.95391857868061 18.998 34 F 0.48309708921657 0.31479312449125 0.04608142131940 18.998 35 F 0.50560579254535 0.59644222813544 0.29954797323728 18.998 36 F 0.99439420745465 0.09644222813544 0.29954797323728 18.998 37 F 0.51690291078343 0.81479312449125 0.45391857868060 18.998 38 F 0.01690291078343 0.68520687550875 0.54608142131939 18.998 39 F 0.98309708921657 0.18520687550875 0.95391857868061 18.998 40 F 0.00560579254535 0.59644222813544 0.20045202676272 18.998 41 F 0.49439420745465 0.09644222813544 0.20045202676272 18.998 42 F 0.48309708921657 0.18520687550875 0.54608142131939 18.998 43 F 0.49439420745465 0.40355777186456 0.70045202676272 18.998 44 F 0.98309708921657 0.31479312449125 0.45391857868060 18.998 45 F 0.01690291078343 0.81479312449125 0.04608142131940 18.998 46 F 0.50560579254535 0.90355777186456 0.79954797323728 18.998 47 F 0.00560579254535 0.90355777186456 0.70045202676272 18.998 48 F 0.99439420745465 0.40355777186456 0.79954797323728 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.530650280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.080484450000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664951340000000 Atomic positions (fractional): 1 Sb 0.23367113175718 0.71189718456147 0.64282613882872 121.760 > 1 2 Sb 0.56700446509052 0.71189718456147 0.64282613882872 121.760 > 1 3 Sb 0.90033779842385 0.71189718456147 0.64282613882872 121.760 > 1 4 Sb 0.26177038428638 0.99022151753544 0.38589107024714 121.760 > 4 5 Sb 0.59510371761971 0.99022151753544 0.38589107024714 121.760 > 4 6 Sb 0.92843705095304 0.99022151753544 0.38589107024714 121.760 > 4 7 Sb 0.26177038428638 0.50977848246456 0.88589107024714 121.760 > 7 8 Sb 0.59510371761971 0.50977848246456 0.88589107024714 121.760 > 7 9 Sb 0.92843705095304 0.50977848246456 0.88589107024714 121.760 > 7 10 Sb 0.26632886824282 0.21189718456147 0.64282613882872 121.760 > 10 11 Sb 0.59966220157615 0.21189718456147 0.64282613882872 121.760 > 10 12 Sb 0.93299553490948 0.21189718456147 0.64282613882872 121.760 > 10 13 Sb 0.07156294904696 0.00977848246456 0.61410892975286 121.760 > 13 14 Sb 0.40489628238029 0.00977848246456 0.61410892975286 121.760 > 13 15 Sb 0.73822961571362 0.00977848246456 0.61410892975286 121.760 > 13 16 Sb 0.06700446509052 0.71189718456147 0.85717386117128 121.760 > 16 17 Sb 0.40033779842385 0.71189718456147 0.85717386117128 121.760 > 16 18 Sb 0.73367113175718 0.71189718456147 0.85717386117128 121.760 > 16 19 Sb 0.23822961571362 0.00977848246456 0.88589107024714 121.760 > 19 20 Sb 0.57156294904696 0.00977848246456 0.88589107024714 121.760 > 19 21 Sb 0.90489628238029 0.00977848246456 0.88589107024714 121.760 > 19 22 Sb 0.09966220157615 0.21189718456147 0.85717386117128 121.760 > 22 23 Sb 0.43299553490948 0.21189718456147 0.85717386117128 121.760 > 22 24 Sb 0.76632886824282 0.21189718456147 0.85717386117128 121.760 > 22 25 Sb 0.09510371761971 0.99022151753544 0.11410892975286 121.760 > 25 26 Sb 0.42843705095304 0.99022151753544 0.11410892975286 121.760 > 25 27 Sb 0.76177038428638 0.99022151753544 0.11410892975286 121.760 > 25 28 Sb 0.23367113175718 0.78810281543853 0.14282613882872 121.760 > 28 29 Sb 0.56700446509052 0.78810281543853 0.14282613882872 121.760 > 28 30 Sb 0.90033779842385 0.78810281543853 0.14282613882872 121.760 > 28 31 Sb 0.23822961571362 0.49022151753544 0.38589107024714 121.760 > 31 32 Sb 0.57156294904696 0.49022151753544 0.38589107024714 121.760 > 31 33 Sb 0.90489628238029 0.49022151753544 0.38589107024714 121.760 > 31 34 Sb 0.26632886824282 0.28810281543853 0.14282613882872 121.760 > 34 35 Sb 0.59966220157615 0.28810281543853 0.14282613882872 121.760 > 34 36 Sb 0.93299553490948 0.28810281543853 0.14282613882872 121.760 > 34 37 Sb 0.09966220157615 0.28810281543853 0.35717386117128 121.760 > 37 38 Sb 0.43299553490948 0.28810281543853 0.35717386117128 121.760 > 37 39 Sb 0.76632886824282 0.28810281543853 0.35717386117128 121.760 > 37 40 Sb 0.09510371761971 0.50977848246456 0.61410892975286 121.760 > 40 41 Sb 0.42843705095304 0.50977848246456 0.61410892975286 121.760 > 40 42 Sb 0.76177038428638 0.50977848246456 0.61410892975286 121.760 > 40 43 Sb 0.07156294904696 0.49022151753544 0.11410892975286 121.760 > 43 44 Sb 0.40489628238029 0.49022151753544 0.11410892975286 121.760 > 43 45 Sb 0.73822961571362 0.49022151753544 0.11410892975286 121.760 > 43 46 Sb 0.06700446509052 0.78810281543853 0.35717386117128 121.760 > 46 47 Sb 0.40033779842385 0.78810281543853 0.35717386117128 121.760 > 46 48 Sb 0.73367113175718 0.78810281543853 0.35717386117128 121.760 > 46 49 O 0.30491233199472 0.08220379325936 0.54715530877099 15.999 > 49 50 O 0.63824566532806 0.08220379325936 0.54715530877099 15.999 > 49 51 O 0.97157899866139 0.08220379325936 0.54715530877099 15.999 > 49 52 O 0.03478808309663 0.12921767200000 0.73638468581692 15.999 > 52 53 O 0.36812141642997 0.12921767200000 0.73638468581692 15.999 > 52 54 O 0.70145474976330 0.12921767200000 0.73638468581692 15.999 > 52 55 O 0.13187858357003 0.87078232800000 0.23638468581692 15.999 > 55 56 O 0.46521191690337 0.87078232800000 0.23638468581692 15.999 > 55 57 O 0.79854525023670 0.87078232800000 0.23638468581692 15.999 > 55 58 O 0.19508766800528 0.91779620674064 0.04715530877099 15.999 > 58 59 O 0.52842100133861 0.91779620674064 0.04715530877099 15.999 > 58 60 O 0.86175433467194 0.91779620674064 0.04715530877099 15.999 > 58 61 O 0.02842100133861 0.91779620674064 0.45284469122901 15.999 > 61 62 O 0.36175433467194 0.91779620674064 0.45284469122901 15.999 > 61 63 O 0.69508766800528 0.91779620674064 0.45284469122901 15.999 > 61 64 O 0.13824566532806 0.08220379325936 0.95284469122901 15.999 > 64 65 O 0.47157899866139 0.08220379325936 0.95284469122901 15.999 > 64 66 O 0.80491233199472 0.08220379325936 0.95284469122901 15.999 > 64 67 O 0.02842100133861 0.58220379325936 0.95284469122901 15.999 > 67 68 O 0.36175433467194 0.58220379325936 0.95284469122901 15.999 > 67 69 O 0.69508766800528 0.58220379325936 0.95284469122901 15.999 > 67 70 O 0.03478808309663 0.37078232800000 0.23638468581692 15.999 > 70 71 O 0.36812141642997 0.37078232800000 0.23638468581692 15.999 > 70 72 O 0.70145474976330 0.37078232800000 0.23638468581692 15.999 > 70 73 O 0.20145474976330 0.37078232800000 0.26361531418308 15.999 > 73 74 O 0.53478808309663 0.37078232800000 0.26361531418308 15.999 > 73 75 O 0.86812141642997 0.37078232800000 0.26361531418308 15.999 > 73 76 O 0.13824566532806 0.41779620674064 0.45284469122901 15.999 > 76 77 O 0.47157899866139 0.41779620674064 0.45284469122901 15.999 > 76 78 O 0.80491233199472 0.41779620674064 0.45284469122901 15.999 > 76 79 O 0.29854525023670 0.87078232800000 0.26361531418308 15.999 > 79 80 O 0.63187858357003 0.87078232800000 0.26361531418308 15.999 > 79 81 O 0.96521191690337 0.87078232800000 0.26361531418308 15.999 > 79 82 O 0.30491233199472 0.41779620674064 0.04715530877099 15.999 > 82 83 O 0.63824566532806 0.41779620674064 0.04715530877099 15.999 > 82 84 O 0.97157899866139 0.41779620674064 0.04715530877099 15.999 > 82 85 O 0.19508766800528 0.58220379325936 0.54715530877099 15.999 > 85 86 O 0.52842100133861 0.58220379325936 0.54715530877099 15.999 > 85 87 O 0.86175433467194 0.58220379325936 0.54715530877099 15.999 > 85 88 O 0.20145474976330 0.12921767200000 0.76361531418308 15.999 > 88 89 O 0.53478808309663 0.12921767200000 0.76361531418308 15.999 > 88 90 O 0.86812141642997 0.12921767200000 0.76361531418308 15.999 > 88 91 O 0.13187858357003 0.62921767200000 0.73638468581692 15.999 > 91 92 O 0.46521191690337 0.62921767200000 0.73638468581692 15.999 > 91 93 O 0.79854525023670 0.62921767200000 0.73638468581692 15.999 > 91 94 O 0.29854525023670 0.62921767200000 0.76361531418308 15.999 > 94 95 O 0.63187858357003 0.62921767200000 0.76361531418308 15.999 > 94 96 O 0.96521191690337 0.62921767200000 0.76361531418308 15.999 > 94 97 F 0.17230097026114 0.68520687550875 0.95391857868061 18.998 > 97 98 F 0.50563430359448 0.68520687550875 0.95391857868061 18.998 > 97 99 F 0.83896763692781 0.68520687550875 0.95391857868061 18.998 > 97 100 F 0.16103236307219 0.31479312449125 0.04608142131940 18.998 > 100 101 F 0.49436569640552 0.31479312449125 0.04608142131940 18.998 > 100 102 F 0.82769902973886 0.31479312449125 0.04608142131940 18.998 > 100 103 F 0.16853526418178 0.59644222813544 0.29954797323728 18.998 > 103 104 F 0.50186859751512 0.59644222813544 0.29954797323728 18.998 > 103 105 F 0.83520193084845 0.59644222813544 0.29954797323728 18.998 > 103 106 F 0.33146473581822 0.09644222813544 0.29954797323728 18.998 > 106 107 F 0.66479806915155 0.09644222813544 0.29954797323728 18.998 > 106 108 F 0.99813140248488 0.09644222813544 0.29954797323728 18.998 > 106 109 F 0.17230097026114 0.81479312449125 0.45391857868060 18.998 > 109 110 F 0.50563430359448 0.81479312449125 0.45391857868060 18.998 > 109 111 F 0.83896763692781 0.81479312449125 0.45391857868060 18.998 > 109 112 F 0.00563430359448 0.68520687550875 0.54608142131939 18.998 > 112 113 F 0.33896763692781 0.68520687550875 0.54608142131939 18.998 > 112 114 F 0.67230097026114 0.68520687550875 0.54608142131939 18.998 > 112 115 F 0.32769902973886 0.18520687550875 0.95391857868061 18.998 > 115 116 F 0.66103236307219 0.18520687550875 0.95391857868061 18.998 > 115 117 F 0.99436569640552 0.18520687550875 0.95391857868061 18.998 > 115 118 F 0.00186859751512 0.59644222813544 0.20045202676272 18.998 > 118 119 F 0.33520193084845 0.59644222813544 0.20045202676272 18.998 > 118 120 F 0.66853526418178 0.59644222813544 0.20045202676272 18.998 > 118 121 F 0.16479806915155 0.09644222813544 0.20045202676272 18.998 > 121 122 F 0.49813140248488 0.09644222813544 0.20045202676272 18.998 > 121 123 F 0.83146473581822 0.09644222813544 0.20045202676272 18.998 > 121 124 F 0.16103236307219 0.18520687550875 0.54608142131939 18.998 > 124 125 F 0.49436569640552 0.18520687550875 0.54608142131939 18.998 > 124 126 F 0.82769902973886 0.18520687550875 0.54608142131939 18.998 > 124 127 F 0.16479806915155 0.40355777186456 0.70045202676272 18.998 > 127 128 F 0.49813140248488 0.40355777186456 0.70045202676272 18.998 > 127 129 F 0.83146473581822 0.40355777186456 0.70045202676272 18.998 > 127 130 F 0.32769902973886 0.31479312449125 0.45391857868060 18.998 > 130 131 F 0.66103236307219 0.31479312449125 0.45391857868060 18.998 > 130 132 F 0.99436569640552 0.31479312449125 0.45391857868060 18.998 > 130 133 F 0.00563430359448 0.81479312449125 0.04608142131940 18.998 > 133 134 F 0.33896763692781 0.81479312449125 0.04608142131940 18.998 > 133 135 F 0.67230097026114 0.81479312449125 0.04608142131940 18.998 > 133 136 F 0.16853526418178 0.90355777186456 0.79954797323728 18.998 > 136 137 F 0.50186859751512 0.90355777186456 0.79954797323728 18.998 > 136 138 F 0.83520193084845 0.90355777186456 0.79954797323728 18.998 > 136 139 F 0.00186859751512 0.90355777186456 0.70045202676272 18.998 > 139 140 F 0.33520193084845 0.90355777186456 0.70045202676272 18.998 > 139 141 F 0.66853526418178 0.90355777186456 0.70045202676272 18.998 > 139 142 F 0.33146473581822 0.40355777186456 0.79954797323728 18.998 > 142 143 F 0.66479806915155 0.40355777186456 0.79954797323728 18.998 > 142 144 F 0.99813140248488 0.40355777186456 0.79954797323728 18.998 > 142 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0526062 0.0000000 0.0000000 0.0000000 3.8624398 0.0000000 0.0000000 0.0000000 4.3989297 -------------------------- Born effective charges -------------------------- 1 Sb 4.2581656 0.1762588 0.2099440 0.3662416 3.3672797 -0.4645243 0.1552792 -0.4251145 4.0042940 2 Sb 3.3092792 0.3547577 0.1434201 0.3024756 3.5599231 0.4708884 0.1052174 0.9827084 4.3030134 3 Sb 3.3092792 -0.3547577 0.1434201 -0.3024756 3.5599231 -0.4708884 0.1052174 -0.9827084 4.3030134 4 Sb 4.2581656 -0.1762588 -0.2099440 -0.3662416 3.3672797 -0.4645243 -0.1552792 -0.4251145 4.0042940 5 Sb 3.3092792 0.3547577 0.1434201 0.3024756 3.5599231 0.4708884 0.1052174 0.9827084 4.3030134 6 Sb 4.2581656 0.1762588 -0.2099440 0.3662416 3.3672797 0.4645243 -0.1552792 0.4251145 4.0042940 7 Sb 3.3092792 0.3547577 -0.1434201 0.3024756 3.5599231 -0.4708884 -0.1052174 -0.9827084 4.3030134 8 Sb 4.2581656 -0.1762588 0.2099440 -0.3662416 3.3672797 0.4645243 0.1552792 0.4251145 4.0042940 9 Sb 3.3092792 0.3547577 -0.1434201 0.3024756 3.5599231 -0.4708884 -0.1052174 -0.9827084 4.3030134 10 Sb 4.2581656 -0.1762588 0.2099440 -0.3662416 3.3672797 0.4645243 0.1552792 0.4251145 4.0042940 11 Sb 3.3092792 -0.3547577 -0.1434201 -0.3024756 3.5599231 0.4708884 -0.1052174 0.9827084 4.3030134 12 Sb 4.2581656 0.1762588 -0.2099440 0.3662416 3.3672797 0.4645243 -0.1552792 0.4251145 4.0042940 13 Sb 4.2581656 0.1762588 0.2099440 0.3662416 3.3672797 -0.4645243 0.1552792 -0.4251145 4.0042940 14 Sb 3.3092792 -0.3547577 -0.1434201 -0.3024756 3.5599231 0.4708884 -0.1052174 0.9827084 4.3030134 15 Sb 3.3092792 -0.3547577 0.1434201 -0.3024756 3.5599231 -0.4708884 0.1052174 -0.9827084 4.3030134 16 Sb 4.2581656 -0.1762588 -0.2099440 -0.3662416 3.3672797 -0.4645243 -0.1552792 -0.4251145 4.0042940 17 O -1.8915248 0.7666673 -0.2084570 0.4902326 -2.0921534 -0.9373008 -0.6451698 -1.2786491 -2.5568447 18 O -2.4078246 -0.0044784 -0.9702177 0.2859527 -1.9749517 -0.8405078 -0.5396713 -1.2894622 -2.9215127 19 O -2.4078246 -0.0044784 0.9702177 0.2859527 -1.9749517 0.8405078 0.5396713 1.2894622 -2.9215127 20 O -1.8915248 0.7666673 0.2084570 0.4902326 -2.0921534 0.9373008 0.6451698 1.2786491 -2.5568447 21 O -1.8915248 0.7666673 -0.2084570 0.4902326 -2.0921534 -0.9373008 -0.6451698 -1.2786491 -2.5568447 22 O -1.8915248 0.7666673 0.2084570 0.4902326 -2.0921534 0.9373008 0.6451698 1.2786491 -2.5568447 23 O -1.8915248 -0.7666673 -0.2084570 -0.4902326 -2.0921534 0.9373008 -0.6451698 1.2786491 -2.5568447 24 O -2.4078246 0.0044784 -0.9702177 -0.2859527 -1.9749517 0.8405078 -0.5396713 1.2894622 -2.9215127 25 O -2.4078246 0.0044784 0.9702177 -0.2859527 -1.9749517 -0.8405078 0.5396713 -1.2894622 -2.9215127 26 O -1.8915248 -0.7666673 0.2084570 -0.4902326 -2.0921534 -0.9373008 0.6451698 -1.2786491 -2.5568447 27 O -2.4078246 -0.0044784 -0.9702177 0.2859527 -1.9749517 -0.8405078 -0.5396713 -1.2894622 -2.9215127 28 O -1.8915248 -0.7666673 -0.2084570 -0.4902326 -2.0921534 0.9373008 -0.6451698 1.2786491 -2.5568447 29 O -1.8915248 -0.7666673 0.2084570 -0.4902326 -2.0921534 -0.9373008 0.6451698 -1.2786491 -2.5568447 30 O -2.4078246 -0.0044784 0.9702177 0.2859527 -1.9749517 0.8405078 0.5396713 1.2894622 -2.9215127 31 O -2.4078246 0.0044784 0.9702177 -0.2859527 -1.9749517 -0.8405078 0.5396713 -1.2894622 -2.9215127 32 O -2.4078246 0.0044784 -0.9702177 -0.2859527 -1.9749517 0.8405078 -0.5396713 1.2894622 -2.9215127 33 F -2.0161643 0.5393217 -0.6827512 -0.0302869 -1.1755375 -0.5138359 -0.8028711 -0.1230326 -1.5927579 34 F -2.0161643 0.5393217 -0.6827512 -0.0302869 -1.1755375 -0.5138359 -0.8028711 -0.1230326 -1.5927579 35 F -1.2519310 0.4501308 -0.4322837 0.7392759 -1.6845602 0.4919544 -0.5436718 0.3691653 -1.2361922 36 F -1.2519310 -0.4501308 0.4322837 -0.7392759 -1.6845602 0.4919544 0.5436718 0.3691653 -1.2361922 37 F -2.0161643 -0.5393217 -0.6827512 0.0302869 -1.1755375 0.5138359 -0.8028711 0.1230326 -1.5927579 38 F -2.0161643 0.5393217 0.6827512 -0.0302869 -1.1755375 0.5138359 0.8028711 0.1230326 -1.5927579 39 F -2.0161643 -0.5393217 0.6827512 0.0302869 -1.1755375 -0.5138359 0.8028711 -0.1230326 -1.5927579 40 F -1.2519310 0.4501308 0.4322837 0.7392759 -1.6845602 -0.4919544 0.5436718 -0.3691653 -1.2361922 41 F -1.2519310 -0.4501308 -0.4322837 -0.7392759 -1.6845602 -0.4919544 -0.5436718 -0.3691653 -1.2361922 42 F -2.0161643 -0.5393217 -0.6827512 0.0302869 -1.1755375 0.5138359 -0.8028711 0.1230326 -1.5927579 43 F -1.2519310 0.4501308 -0.4322837 0.7392759 -1.6845602 0.4919544 -0.5436718 0.3691653 -1.2361922 44 F -2.0161643 0.5393217 0.6827512 -0.0302869 -1.1755375 0.5138359 0.8028711 0.1230326 -1.5927579 45 F -2.0161643 -0.5393217 0.6827512 0.0302869 -1.1755375 -0.5138359 0.8028711 -0.1230326 -1.5927579 46 F -1.2519310 -0.4501308 -0.4322837 -0.7392759 -1.6845602 -0.4919544 -0.5436718 -0.3691653 -1.2361922 47 F -1.2519310 -0.4501308 0.4322837 -0.7392759 -1.6845602 0.4919544 0.5436718 0.3691653 -1.2361922 48 F -1.2519310 0.4501308 0.4322837 0.7392759 -1.6845602 -0.4919544 0.5436718 -0.3691653 -1.2361922 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.869 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.323 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.879 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.425 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.496 ( 0.000 0.000 0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 7.049 ( 0.000 0.000 0.000) 0.000 7.506 ( 0.000 0.000 0.000) 0.000 7.586 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.687 ( 0.000 0.000 0.000) 0.000 7.917 ( 0.000 0.000 0.000) 0.000 8.174 ( 0.000 0.000 0.000) 0.000 8.376 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 8.505 ( 0.000 0.000 0.000) 0.000 8.589 ( 0.000 0.000 0.000) 0.000 8.638 ( 0.000 0.000 0.000) 0.000 8.810 ( 0.000 0.000 0.000) 0.000 9.389 ( 0.000 0.000 0.000) 0.000 9.817 ( 0.000 0.000 0.000) 0.000 9.830 ( 0.000 0.000 0.000) 0.000 9.928 ( 0.000 0.000 0.000) 0.000 9.965 ( 0.000 0.000 0.000) 0.000 9.993 ( 0.000 0.000 0.000) 0.000 9.995 ( 0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 10.931 ( 0.000 0.000 0.000) 0.000 11.477 ( 0.000 0.000 0.000) 0.000 11.508 ( 0.000 0.000 0.000) 0.000 11.553 ( 0.000 0.000 0.000) 0.000 12.205 ( 0.000 0.000 0.000) 0.000 12.238 ( 0.000 0.000 0.000) 0.000 12.958 ( 0.000 0.000 0.000) 0.000 13.143 ( 0.000 0.000 0.000) 0.000 13.485 ( 0.000 0.000 0.000) 0.000 13.530 ( 0.000 0.000 0.000) 0.000 13.716 ( 0.000 0.000 0.000) 0.000 13.789 ( 0.000 0.000 0.000) 0.000 13.930 ( 0.000 0.000 0.000) 0.000 14.062 ( 0.000 0.000 0.000) 0.000 14.274 ( 0.000 0.000 0.000) 0.000 14.295 ( 0.000 0.000 0.000) 0.000 14.384 ( 0.000 0.000 0.000) 0.000 14.569 ( 0.000 0.000 0.000) 0.000 15.175 ( 0.000 0.000 0.000) 0.000 15.202 ( 0.000 0.000 0.000) 0.000 15.419 ( 0.000 0.000 0.000) 0.000 15.612 ( 0.000 0.000 0.000) 0.000 15.774 ( 0.000 0.000 0.000) 0.000 16.018 ( 0.000 0.000 0.000) 0.000 17.424 ( 0.000 0.000 0.000) 0.000 17.532 ( 0.000 0.000 0.000) 0.000 17.557 ( 0.000 0.000 0.000) 0.000 17.633 ( 0.000 0.000 0.000) 0.000 17.898 ( 0.000 0.000 0.000) 0.000 17.993 ( 0.000 0.000 0.000) 0.000 18.838 ( 0.000 0.000 0.000) 0.000 19.060 ( 0.000 0.000 0.000) 0.000 19.576 ( 0.000 0.000 0.000) 0.000 19.595 ( 0.000 0.000 0.000) 0.000 19.604 ( 0.000 0.000 0.000) 0.000 19.755 ( 0.000 0.000 0.000) 0.000 20.234 ( 0.000 0.000 0.000) 0.000 20.462 ( 0.000 0.000 0.000) 0.000 20.494 ( 0.000 0.000 0.000) 0.000 20.893 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 15.102 0.000 0.000) 15.102 0.349 ( 16.357 0.000 0.000) 16.357 0.528 ( 24.636 0.000 0.000) 24.636 0.825 ( 1.297 0.000 0.000) 1.297 1.186 ( -4.039 0.000 0.000) 4.039 1.351 ( 0.680 0.000 0.000) 0.680 1.426 ( 13.509 0.000 0.000) 13.509 1.536 ( 5.577 0.000 0.000) 5.577 1.678 ( -6.915 0.000 0.000) 6.915 1.678 ( 10.284 0.000 0.000) 10.284 1.780 ( 3.029 0.000 0.000) 3.029 1.857 ( -8.166 0.000 0.000) 8.166 1.864 ( -0.683 0.000 0.000) 0.683 1.877 ( -3.977 0.000 0.000) 3.977 1.959 ( -1.067 0.000 0.000) 1.067 1.986 ( -6.303 0.000 0.000) 6.303 2.153 ( -5.524 0.000 0.000) 5.524 2.157 ( -3.113 0.000 0.000) 3.113 2.164 ( 7.782 0.000 0.000) 7.782 2.270 ( -4.316 0.000 0.000) 4.316 2.386 ( 8.269 0.000 0.000) 8.269 2.391 ( -2.652 0.000 0.000) 2.652 2.411 ( 11.952 0.000 0.000) 11.952 2.546 ( -2.988 0.000 0.000) 2.988 2.573 ( 2.574 0.000 0.000) 2.574 2.635 ( 0.797 0.000 0.000) 0.797 2.672 ( 9.945 0.000 0.000) 9.945 2.870 ( 5.148 0.000 0.000) 5.148 3.132 ( 0.119 0.000 0.000) 0.119 3.134 ( 2.286 0.000 0.000) 2.286 3.211 ( -1.889 0.000 0.000) 1.889 3.225 ( -1.926 0.000 0.000) 1.926 3.435 ( -0.762 0.000 0.000) 0.762 3.436 ( -0.790 0.000 0.000) 0.790 3.438 ( -0.403 0.000 0.000) 0.403 3.465 ( 3.818 0.000 0.000) 3.818 3.545 ( -4.756 0.000 0.000) 4.756 3.548 ( -5.002 0.000 0.000) 5.002 3.593 ( 2.374 0.000 0.000) 2.374 3.601 ( 0.331 0.000 0.000) 0.331 3.649 ( 4.593 0.000 0.000) 4.593 3.802 ( 2.697 0.000 0.000) 2.697 3.982 ( 0.087 0.000 0.000) 0.087 4.067 ( 5.717 0.000 0.000) 5.717 4.116 ( -3.175 0.000 0.000) 3.175 4.146 ( 5.080 0.000 0.000) 5.080 4.275 ( -2.593 0.000 0.000) 2.593 4.295 ( -2.184 0.000 0.000) 2.184 4.355 ( 3.912 0.000 0.000) 3.912 4.372 ( 1.098 0.000 0.000) 1.098 4.435 ( 11.460 0.000 0.000) 11.460 4.445 ( 3.896 0.000 0.000) 3.896 4.584 ( -2.313 0.000 0.000) 2.313 4.606 ( -1.961 0.000 0.000) 1.961 4.845 ( -2.548 0.000 0.000) 2.548 4.857 ( 8.238 0.000 0.000) 8.238 4.877 ( -3.167 0.000 0.000) 3.167 4.953 ( 1.047 0.000 0.000) 1.047 5.044 ( 0.262 0.000 0.000) 0.262 5.049 ( -0.587 0.000 0.000) 0.587 5.069 ( 1.177 0.000 0.000) 1.177 5.091 ( -2.400 0.000 0.000) 2.400 5.243 ( -0.781 0.000 0.000) 0.781 5.309 ( -1.829 0.000 0.000) 1.829 5.410 ( -2.628 0.000 0.000) 2.628 5.458 ( -0.511 0.000 0.000) 0.511 5.572 ( -0.676 0.000 0.000) 0.676 5.572 ( 0.170 0.000 0.000) 0.170 5.590 ( -1.478 0.000 0.000) 1.478 5.664 ( -1.084 0.000 0.000) 1.084 5.701 ( -5.228 0.000 0.000) 5.228 5.792 ( -7.910 0.000 0.000) 7.910 5.921 ( -0.562 0.000 0.000) 0.562 6.278 ( 5.844 0.000 0.000) 5.844 6.404 ( -1.623 0.000 0.000) 1.623 6.416 ( -1.309 0.000 0.000) 1.309 6.436 ( 0.554 0.000 0.000) 0.554 6.473 ( 1.400 0.000 0.000) 1.400 6.511 ( 1.589 0.000 0.000) 1.589 6.625 ( -6.635 0.000 0.000) 6.635 6.745 ( 0.642 0.000 0.000) 0.642 6.886 ( 2.022 0.000 0.000) 2.022 7.058 ( 0.589 0.000 0.000) 0.589 7.294 ( -21.913 0.000 0.000) 21.913 7.499 ( -7.111 0.000 0.000) 7.111 7.520 ( -4.234 0.000 0.000) 4.234 7.586 ( -2.026 0.000 0.000) 2.026 7.984 ( -20.611 0.000 0.000) 20.611 8.181 ( 0.755 0.000 0.000) 0.755 8.308 ( 21.427 0.000 0.000) 21.427 8.434 ( -0.160 0.000 0.000) 0.160 8.619 ( 3.311 0.000 0.000) 3.311 8.670 ( 22.546 0.000 0.000) 22.546 8.794 ( 9.975 0.000 0.000) 9.975 8.871 ( 18.081 0.000 0.000) 18.081 9.355 ( -0.727 0.000 0.000) 0.727 9.586 ( -7.972 0.000 0.000) 7.972 9.740 ( -5.291 0.000 0.000) 5.291 9.780 ( -5.160 0.000 0.000) 5.160 9.972 ( -1.796 0.000 0.000) 1.796 9.975 ( 2.735 0.000 0.000) 2.735 10.100 ( -0.208 0.000 0.000) 0.208 10.102 ( 8.168 0.000 0.000) 8.168 10.814 ( -7.244 0.000 0.000) 7.244 11.210 ( 10.612 0.000 0.000) 10.612 11.549 ( 4.738 0.000 0.000) 4.738 11.718 ( 14.147 0.000 0.000) 14.147 12.092 ( 9.817 0.000 0.000) 9.817 12.250 ( 4.197 0.000 0.000) 4.197 12.269 ( 3.105 0.000 0.000) 3.105 12.954 ( -0.498 0.000 0.000) 0.498 13.133 ( -0.915 0.000 0.000) 0.915 13.476 ( -1.114 0.000 0.000) 1.114 13.536 ( 0.529 0.000 0.000) 0.529 13.715 ( -0.062 0.000 0.000) 0.062 13.804 ( 1.435 0.000 0.000) 1.435 13.930 ( -0.007 0.000 0.000) 0.007 14.052 ( -0.970 0.000 0.000) 0.970 14.234 ( -4.968 0.000 0.000) 4.968 14.252 ( -1.968 0.000 0.000) 1.968 14.397 ( 0.499 0.000 0.000) 0.499 14.489 ( -6.936 0.000 0.000) 6.936 15.186 ( -3.646 0.000 0.000) 3.646 15.382 ( -3.611 0.000 0.000) 3.611 15.591 ( -1.683 0.000 0.000) 1.683 15.722 ( -4.642 0.000 0.000) 4.642 15.946 ( -6.684 0.000 0.000) 6.684 16.815 ( -23.363 0.000 0.000) 23.363 17.234 ( -11.710 0.000 0.000) 11.710 17.570 ( 3.570 0.000 0.000) 3.570 17.625 ( -0.789 0.000 0.000) 0.789 17.963 ( 1.490 0.000 0.000) 1.490 18.205 ( 14.806 0.000 0.000) 14.806 18.230 ( 14.298 0.000 0.000) 14.298 18.847 ( 0.888 0.000 0.000) 0.888 19.095 ( 3.442 0.000 0.000) 3.442 19.555 ( -2.101 0.000 0.000) 2.101 19.560 ( -3.637 0.000 0.000) 3.637 19.644 ( -5.813 0.000 0.000) 5.813 19.721 ( -3.051 0.000 0.000) 3.051 20.265 ( 2.659 0.000 0.000) 2.659 20.462 ( -0.032 0.000 0.000) 0.032 20.491 ( -0.228 0.000 0.000) 0.228 20.860 ( -2.998 0.000 0.000) 2.998 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 13.643 0.000 0.000) 13.643 0.646 ( 12.886 0.000 0.000) 12.886 0.951 ( 15.939 0.000 0.000) 15.939 0.958 ( 9.458 0.000 0.000) 9.458 1.111 ( -2.704 0.000 0.000) 2.704 1.347 ( -1.545 0.000 0.000) 1.545 1.497 ( -10.589 0.000 0.000) 10.589 1.605 ( 2.748 0.000 0.000) 2.748 1.636 ( 1.214 0.000 0.000) 1.214 1.683 ( -1.112 0.000 0.000) 1.112 1.687 ( -7.214 0.000 0.000) 7.214 1.779 ( -5.316 0.000 0.000) 5.316 1.886 ( -2.609 0.000 0.000) 2.609 1.902 ( 4.682 0.000 0.000) 4.682 1.963 ( 0.908 0.000 0.000) 0.908 2.033 ( 5.286 0.000 0.000) 5.286 2.085 ( 0.211 0.000 0.000) 0.211 2.132 ( 2.100 0.000 0.000) 2.100 2.159 ( -3.001 0.000 0.000) 3.001 2.323 ( 3.458 0.000 0.000) 3.458 2.324 ( 6.097 0.000 0.000) 6.097 2.467 ( -5.396 0.000 0.000) 5.396 2.563 ( 9.497 0.000 0.000) 9.497 2.632 ( 3.657 0.000 0.000) 3.657 2.642 ( 0.830 0.000 0.000) 0.830 2.716 ( 15.671 0.000 0.000) 15.671 2.899 ( 10.164 0.000 0.000) 10.164 2.998 ( 5.741 0.000 0.000) 5.741 3.107 ( -1.738 0.000 0.000) 1.738 3.140 ( -5.530 0.000 0.000) 5.530 3.161 ( -0.053 0.000 0.000) 0.053 3.190 ( 0.347 0.000 0.000) 0.347 3.419 ( -5.962 0.000 0.000) 5.962 3.421 ( -0.385 0.000 0.000) 0.385 3.456 ( -2.599 0.000 0.000) 2.599 3.457 ( 1.841 0.000 0.000) 1.841 3.498 ( 5.878 0.000 0.000) 5.878 3.596 ( 6.533 0.000 0.000) 6.533 3.619 ( 2.035 0.000 0.000) 2.035 3.680 ( 6.282 0.000 0.000) 6.282 3.740 ( 4.378 0.000 0.000) 4.378 3.900 ( 6.300 0.000 0.000) 6.300 4.001 ( 1.813 0.000 0.000) 1.813 4.058 ( -2.212 0.000 0.000) 2.212 4.118 ( -3.243 0.000 0.000) 3.243 4.232 ( 2.664 0.000 0.000) 2.664 4.246 ( 1.431 0.000 0.000) 1.431 4.293 ( 2.574 0.000 0.000) 2.574 4.401 ( 1.810 0.000 0.000) 1.810 4.460 ( 6.224 0.000 0.000) 6.224 4.505 ( 1.844 0.000 0.000) 1.844 4.557 ( 0.609 0.000 0.000) 0.609 4.563 ( -1.986 0.000 0.000) 1.986 4.648 ( 8.660 0.000 0.000) 8.660 4.769 ( -4.849 0.000 0.000) 4.849 4.807 ( -3.431 0.000 0.000) 3.431 4.949 ( 1.015 0.000 0.000) 1.015 4.999 ( -4.592 0.000 0.000) 4.592 5.005 ( 0.747 0.000 0.000) 0.747 5.020 ( -2.343 0.000 0.000) 2.343 5.065 ( -0.447 0.000 0.000) 0.447 5.078 ( -0.721 0.000 0.000) 0.721 5.222 ( -1.534 0.000 0.000) 1.534 5.235 ( -4.508 0.000 0.000) 4.508 5.373 ( -0.317 0.000 0.000) 0.317 5.441 ( -1.192 0.000 0.000) 1.192 5.524 ( -4.233 0.000 0.000) 4.233 5.542 ( -4.951 0.000 0.000) 4.951 5.548 ( -2.761 0.000 0.000) 2.761 5.608 ( -7.945 0.000 0.000) 7.945 5.635 ( -1.532 0.000 0.000) 1.532 5.643 ( -0.192 0.000 0.000) 0.192 5.940 ( 3.021 0.000 0.000) 3.021 6.357 ( -2.580 0.000 0.000) 2.580 6.358 ( -4.223 0.000 0.000) 4.223 6.400 ( 5.863 0.000 0.000) 5.863 6.429 ( -1.391 0.000 0.000) 1.391 6.500 ( -5.553 0.000 0.000) 5.553 6.506 ( 1.326 0.000 0.000) 1.326 6.546 ( 1.042 0.000 0.000) 1.042 6.764 ( 1.052 0.000 0.000) 1.052 6.884 ( -1.754 0.000 0.000) 1.754 6.930 ( -12.930 0.000 0.000) 12.930 7.043 ( -2.738 0.000 0.000) 2.738 7.388 ( -2.078 0.000 0.000) 2.078 7.491 ( 1.152 0.000 0.000) 1.152 7.551 ( -1.451 0.000 0.000) 1.451 7.629 ( -13.942 0.000 0.000) 13.942 8.207 ( 2.132 0.000 0.000) 2.132 8.434 ( 0.614 0.000 0.000) 0.614 8.647 ( -1.508 0.000 0.000) 1.508 8.657 ( 12.132 0.000 0.000) 12.132 8.828 ( -6.350 0.000 0.000) 6.350 9.095 ( 12.850 0.000 0.000) 12.850 9.134 ( 6.947 0.000 0.000) 6.947 9.392 ( -9.027 0.000 0.000) 9.027 9.524 ( 16.281 0.000 0.000) 16.281 9.643 ( -5.714 0.000 0.000) 5.714 9.708 ( 3.750 0.000 0.000) 3.750 9.943 ( -0.827 0.000 0.000) 0.827 10.056 ( 4.385 0.000 0.000) 4.385 10.102 ( 0.915 0.000 0.000) 0.915 10.283 ( 9.052 0.000 0.000) 9.052 10.693 ( -4.433 0.000 0.000) 4.433 11.472 ( 15.338 0.000 0.000) 15.338 11.681 ( 7.943 0.000 0.000) 7.943 12.065 ( 19.061 0.000 0.000) 19.061 12.347 ( 14.615 0.000 0.000) 14.615 12.350 ( 4.892 0.000 0.000) 4.892 12.353 ( 4.599 0.000 0.000) 4.599 12.938 ( -0.991 0.000 0.000) 0.991 13.109 ( -1.289 0.000 0.000) 1.289 13.447 ( -1.677 0.000 0.000) 1.677 13.545 ( 0.142 0.000 0.000) 0.142 13.711 ( -0.332 0.000 0.000) 0.332 13.842 ( 2.181 0.000 0.000) 2.181 13.925 ( -0.538 0.000 0.000) 0.538 14.024 ( -1.689 0.000 0.000) 1.689 14.121 ( -5.877 0.000 0.000) 5.877 14.209 ( -1.996 0.000 0.000) 1.996 14.328 ( -8.420 0.000 0.000) 8.420 14.400 ( 0.351 0.000 0.000) 0.351 14.993 ( -15.156 0.000 0.000) 15.156 15.277 ( -6.814 0.000 0.000) 6.814 15.557 ( -1.839 0.000 0.000) 1.839 15.613 ( -5.484 0.000 0.000) 5.484 15.778 ( -9.164 0.000 0.000) 9.164 16.309 ( -24.940 0.000 0.000) 24.940 17.103 ( -0.546 0.000 0.000) 0.546 17.602 ( -1.629 0.000 0.000) 1.629 17.661 ( 5.023 0.000 0.000) 5.023 17.961 ( -0.918 0.000 0.000) 0.918 18.477 ( 11.684 0.000 0.000) 11.684 18.542 ( 15.139 0.000 0.000) 15.139 18.876 ( 2.126 0.000 0.000) 2.126 19.191 ( 5.751 0.000 0.000) 5.751 19.443 ( -7.865 0.000 0.000) 7.865 19.493 ( -4.026 0.000 0.000) 4.026 19.501 ( -7.768 0.000 0.000) 7.768 19.651 ( -3.578 0.000 0.000) 3.578 20.325 ( 3.013 0.000 0.000) 3.013 20.461 ( -0.162 0.000 0.000) 0.162 20.491 ( 0.473 0.000 0.000) 0.473 20.785 ( -4.092 0.000 0.000) 4.092 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 10.768 0.000 0.000) 10.768 0.868 ( 9.177 0.000 0.000) 9.177 1.093 ( 1.560 0.000 0.000) 1.560 1.112 ( 4.805 0.000 0.000) 4.805 1.133 ( 2.209 0.000 0.000) 2.209 1.273 ( -8.214 0.000 0.000) 8.214 1.300 ( -5.122 0.000 0.000) 5.122 1.498 ( -8.988 0.000 0.000) 8.988 1.598 ( -1.595 0.000 0.000) 1.595 1.625 ( -2.983 0.000 0.000) 2.983 1.679 ( -4.319 0.000 0.000) 4.319 1.724 ( 4.569 0.000 0.000) 4.569 1.875 ( 0.911 0.000 0.000) 0.911 1.928 ( -8.830 0.000 0.000) 8.830 1.980 ( 0.060 0.000 0.000) 0.060 1.999 ( 3.754 0.000 0.000) 3.754 2.088 ( 1.064 0.000 0.000) 1.064 2.174 ( 2.560 0.000 0.000) 2.560 2.222 ( 3.768 0.000 0.000) 3.768 2.363 ( -1.563 0.000 0.000) 1.563 2.385 ( 0.433 0.000 0.000) 0.433 2.608 ( 17.204 0.000 0.000) 17.204 2.696 ( 4.726 0.000 0.000) 4.726 2.735 ( 6.808 0.000 0.000) 6.808 2.748 ( 6.393 0.000 0.000) 6.393 2.921 ( -7.743 0.000 0.000) 7.743 2.997 ( 11.090 0.000 0.000) 11.090 3.019 ( 1.633 0.000 0.000) 1.633 3.081 ( -0.953 0.000 0.000) 0.953 3.144 ( -1.088 0.000 0.000) 1.088 3.194 ( 7.199 0.000 0.000) 7.199 3.252 ( 5.509 0.000 0.000) 5.509 3.258 ( -9.475 0.000 0.000) 9.475 3.399 ( -2.604 0.000 0.000) 2.604 3.434 ( -0.238 0.000 0.000) 0.238 3.475 ( -0.374 0.000 0.000) 0.374 3.671 ( 1.592 0.000 0.000) 1.592 3.676 ( 9.168 0.000 0.000) 9.168 3.705 ( 6.617 0.000 0.000) 6.617 3.834 ( 4.672 0.000 0.000) 4.672 3.836 ( 7.288 0.000 0.000) 7.288 4.007 ( -5.592 0.000 0.000) 5.592 4.033 ( 6.483 0.000 0.000) 6.483 4.042 ( 2.050 0.000 0.000) 2.050 4.066 ( 4.037 0.000 0.000) 4.037 4.276 ( 1.865 0.000 0.000) 1.865 4.289 ( 3.051 0.000 0.000) 3.051 4.373 ( 5.072 0.000 0.000) 5.072 4.446 ( 2.343 0.000 0.000) 2.343 4.522 ( 0.525 0.000 0.000) 0.525 4.532 ( -1.099 0.000 0.000) 1.099 4.558 ( -1.504 0.000 0.000) 1.504 4.607 ( 6.010 0.000 0.000) 6.010 4.657 ( -5.788 0.000 0.000) 5.788 4.763 ( 2.451 0.000 0.000) 2.451 4.789 ( 3.908 0.000 0.000) 3.908 4.884 ( -6.859 0.000 0.000) 6.859 4.901 ( -7.839 0.000 0.000) 7.839 4.946 ( -2.438 0.000 0.000) 2.438 4.950 ( -4.970 0.000 0.000) 4.970 5.035 ( -3.333 0.000 0.000) 3.333 5.042 ( -1.678 0.000 0.000) 1.678 5.152 ( -6.012 0.000 0.000) 6.012 5.174 ( -1.753 0.000 0.000) 1.753 5.379 ( -0.009 0.000 0.000) 0.009 5.393 ( -5.516 0.000 0.000) 5.516 5.409 ( -2.030 0.000 0.000) 2.030 5.431 ( -3.830 0.000 0.000) 3.830 5.475 ( -4.324 0.000 0.000) 4.324 5.505 ( -4.614 0.000 0.000) 4.614 5.614 ( -0.487 0.000 0.000) 0.487 5.649 ( -0.421 0.000 0.000) 0.421 6.039 ( 6.163 0.000 0.000) 6.163 6.264 ( -4.371 0.000 0.000) 4.371 6.317 ( -1.058 0.000 0.000) 1.058 6.375 ( -3.649 0.000 0.000) 3.649 6.406 ( -3.551 0.000 0.000) 3.551 6.508 ( -1.468 0.000 0.000) 1.468 6.509 ( 4.620 0.000 0.000) 4.620 6.544 ( -0.120 0.000 0.000) 0.120 6.778 ( 0.193 0.000 0.000) 0.193 6.791 ( -2.244 0.000 0.000) 2.244 6.844 ( -1.546 0.000 0.000) 1.546 6.965 ( -4.273 0.000 0.000) 4.273 7.417 ( 3.891 0.000 0.000) 3.891 7.433 ( -5.580 0.000 0.000) 5.580 7.508 ( -3.223 0.000 0.000) 3.223 7.534 ( 2.263 0.000 0.000) 2.263 8.289 ( 6.447 0.000 0.000) 6.447 8.476 ( 3.969 0.000 0.000) 3.969 8.600 ( -1.091 0.000 0.000) 1.091 8.705 ( -3.219 0.000 0.000) 3.219 8.782 ( 0.762 0.000 0.000) 0.762 9.002 ( -13.553 0.000 0.000) 13.553 9.141 ( -5.649 0.000 0.000) 5.649 9.197 ( -14.277 0.000 0.000) 14.277 9.748 ( 12.618 0.000 0.000) 12.618 9.754 ( 6.502 0.000 0.000) 6.502 9.935 ( -0.335 0.000 0.000) 0.335 9.950 ( 15.950 0.000 0.000) 15.950 10.121 ( 1.511 0.000 0.000) 1.511 10.153 ( 3.927 0.000 0.000) 3.927 10.445 ( 6.650 0.000 0.000) 6.650 10.632 ( -1.975 0.000 0.000) 1.975 11.806 ( 16.856 0.000 0.000) 16.856 11.863 ( 10.051 0.000 0.000) 10.051 12.406 ( -0.888 0.000 0.000) 0.888 12.407 ( -0.097 0.000 0.000) 0.097 12.448 ( 18.052 0.000 0.000) 18.052 12.654 ( 15.136 0.000 0.000) 15.136 12.931 ( 0.581 0.000 0.000) 0.581 13.089 ( -0.677 0.000 0.000) 0.677 13.414 ( -1.448 0.000 0.000) 1.448 13.526 ( -2.455 0.000 0.000) 2.455 13.710 ( 0.720 0.000 0.000) 0.720 13.888 ( 2.257 0.000 0.000) 2.257 13.911 ( -0.710 0.000 0.000) 0.710 13.992 ( -1.256 0.000 0.000) 1.256 14.011 ( -4.729 0.000 0.000) 4.729 14.159 ( -8.404 0.000 0.000) 8.404 14.181 ( -0.637 0.000 0.000) 0.637 14.441 ( 4.536 0.000 0.000) 4.536 14.636 ( -18.351 0.000 0.000) 18.351 15.104 ( -10.488 0.000 0.000) 10.488 15.516 ( -1.978 0.000 0.000) 1.978 15.525 ( -2.913 0.000 0.000) 2.913 15.610 ( -6.909 0.000 0.000) 6.909 15.864 ( -18.159 0.000 0.000) 18.159 17.181 ( 6.868 0.000 0.000) 6.868 17.555 ( -3.171 0.000 0.000) 3.171 17.760 ( 4.563 0.000 0.000) 4.563 17.935 ( -1.611 0.000 0.000) 1.611 18.683 ( 9.214 0.000 0.000) 9.214 18.819 ( 12.152 0.000 0.000) 12.152 18.935 ( 3.731 0.000 0.000) 3.731 19.258 ( -9.987 0.000 0.000) 9.987 19.312 ( 5.908 0.000 0.000) 5.908 19.345 ( -7.438 0.000 0.000) 7.438 19.394 ( -5.717 0.000 0.000) 5.717 19.581 ( -3.454 0.000 0.000) 3.454 20.380 ( 2.366 0.000 0.000) 2.366 20.455 ( -0.414 0.000 0.000) 0.414 20.513 ( 1.742 0.000 0.000) 1.742 20.704 ( -3.946 0.000 0.000) 3.946 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 5.865 0.000 0.000) 5.865 1.021 ( 6.097 0.000 0.000) 6.097 1.108 ( -3.021 0.000 0.000) 3.021 1.123 ( -5.464 0.000 0.000) 5.464 1.170 ( 2.160 0.000 0.000) 2.160 1.172 ( 5.726 0.000 0.000) 5.726 1.225 ( -3.229 0.000 0.000) 3.229 1.319 ( -8.431 0.000 0.000) 8.431 1.579 ( 0.098 0.000 0.000) 0.098 1.602 ( 1.684 0.000 0.000) 1.684 1.608 ( -2.676 0.000 0.000) 2.676 1.699 ( -6.994 0.000 0.000) 6.994 1.883 ( 4.264 0.000 0.000) 4.264 1.910 ( 2.667 0.000 0.000) 2.667 1.956 ( -2.444 0.000 0.000) 2.444 1.985 ( -4.171 0.000 0.000) 4.171 2.137 ( 3.250 0.000 0.000) 3.250 2.190 ( -1.326 0.000 0.000) 1.326 2.293 ( 4.705 0.000 0.000) 4.705 2.364 ( -2.233 0.000 0.000) 2.233 2.449 ( 7.726 0.000 0.000) 7.726 2.644 ( -10.737 0.000 0.000) 10.737 2.831 ( 8.305 0.000 0.000) 8.305 2.885 ( 6.444 0.000 0.000) 6.444 2.893 ( 8.878 0.000 0.000) 8.878 2.941 ( 2.989 0.000 0.000) 2.989 3.024 ( 0.940 0.000 0.000) 0.940 3.053 ( -2.175 0.000 0.000) 2.175 3.060 ( -8.186 0.000 0.000) 8.186 3.106 ( -3.154 0.000 0.000) 3.154 3.151 ( 4.798 0.000 0.000) 4.798 3.269 ( -5.893 0.000 0.000) 5.893 3.329 ( 5.708 0.000 0.000) 5.708 3.400 ( 4.395 0.000 0.000) 4.395 3.413 ( -2.446 0.000 0.000) 2.446 3.459 ( -1.222 0.000 0.000) 1.222 3.704 ( 2.540 0.000 0.000) 2.540 3.761 ( -1.434 0.000 0.000) 1.434 3.843 ( 5.560 0.000 0.000) 5.560 3.895 ( 0.575 0.000 0.000) 0.575 3.936 ( 2.659 0.000 0.000) 2.659 3.952 ( 0.101 0.000 0.000) 0.101 4.088 ( 2.647 0.000 0.000) 2.647 4.123 ( 0.918 0.000 0.000) 0.918 4.214 ( 9.461 0.000 0.000) 9.461 4.317 ( 3.898 0.000 0.000) 3.898 4.379 ( -0.593 0.000 0.000) 0.593 4.434 ( -5.447 0.000 0.000) 5.447 4.464 ( 1.141 0.000 0.000) 1.141 4.477 ( 3.258 0.000 0.000) 3.258 4.508 ( -0.749 0.000 0.000) 0.749 4.585 ( 7.598 0.000 0.000) 7.598 4.612 ( 2.869 0.000 0.000) 2.869 4.659 ( -11.215 0.000 0.000) 11.215 4.731 ( -7.568 0.000 0.000) 7.568 4.741 ( 6.182 0.000 0.000) 6.182 4.792 ( -10.526 0.000 0.000) 10.526 4.824 ( -0.944 0.000 0.000) 0.944 4.892 ( -1.481 0.000 0.000) 1.481 4.914 ( 1.686 0.000 0.000) 1.686 4.983 ( 3.461 0.000 0.000) 3.461 5.016 ( -0.500 0.000 0.000) 0.500 5.039 ( -3.355 0.000 0.000) 3.355 5.120 ( -5.054 0.000 0.000) 5.054 5.346 ( -0.201 0.000 0.000) 0.201 5.363 ( -1.770 0.000 0.000) 1.770 5.366 ( -0.407 0.000 0.000) 0.407 5.394 ( -0.307 0.000 0.000) 0.307 5.394 ( -3.131 0.000 0.000) 3.131 5.421 ( -3.073 0.000 0.000) 3.073 5.612 ( 0.277 0.000 0.000) 0.277 5.626 ( -1.169 0.000 0.000) 1.169 6.151 ( 3.948 0.000 0.000) 3.948 6.200 ( -2.072 0.000 0.000) 2.072 6.307 ( -0.169 0.000 0.000) 0.169 6.317 ( -1.581 0.000 0.000) 1.581 6.377 ( 1.340 0.000 0.000) 1.340 6.447 ( -4.211 0.000 0.000) 4.211 6.563 ( 1.503 0.000 0.000) 1.503 6.572 ( 1.291 0.000 0.000) 1.291 6.772 ( -0.404 0.000 0.000) 0.404 6.772 ( -0.478 0.000 0.000) 0.478 6.837 ( 1.016 0.000 0.000) 1.016 6.884 ( -3.474 0.000 0.000) 3.474 7.386 ( 0.386 0.000 0.000) 0.386 7.431 ( -3.660 0.000 0.000) 3.660 7.507 ( 4.122 0.000 0.000) 4.122 7.556 ( -0.538 0.000 0.000) 0.538 8.470 ( 11.135 0.000 0.000) 11.135 8.611 ( 9.954 0.000 0.000) 9.954 8.633 ( 3.721 0.000 0.000) 3.721 8.720 ( -13.511 0.000 0.000) 13.511 8.728 ( -4.870 0.000 0.000) 4.870 8.747 ( 7.512 0.000 0.000) 7.512 8.878 ( -15.727 0.000 0.000) 15.727 8.955 ( -11.337 0.000 0.000) 11.337 9.858 ( 3.911 0.000 0.000) 3.911 9.915 ( -1.823 0.000 0.000) 1.823 9.976 ( 8.994 0.000 0.000) 8.994 10.102 ( -3.543 0.000 0.000) 3.543 10.186 ( 6.648 0.000 0.000) 6.648 10.225 ( 1.968 0.000 0.000) 1.968 10.547 ( 3.578 0.000 0.000) 3.578 10.598 ( -1.766 0.000 0.000) 1.766 12.083 ( 11.441 0.000 0.000) 11.441 12.118 ( 13.411 0.000 0.000) 13.411 12.298 ( -9.023 0.000 0.000) 9.023 12.331 ( -7.438 0.000 0.000) 7.438 12.762 ( 12.375 0.000 0.000) 12.375 12.922 ( -3.294 0.000 0.000) 3.294 12.925 ( 10.866 0.000 0.000) 10.866 13.063 ( -2.986 0.000 0.000) 2.986 13.400 ( 0.578 0.000 0.000) 0.578 13.451 ( -4.117 0.000 0.000) 4.117 13.777 ( 6.628 0.000 0.000) 6.628 13.906 ( 0.460 0.000 0.000) 0.460 13.918 ( -1.255 0.000 0.000) 1.255 13.936 ( -2.613 0.000 0.000) 2.613 13.973 ( -0.887 0.000 0.000) 0.887 13.987 ( -6.912 0.000 0.000) 6.912 14.195 ( 2.742 0.000 0.000) 2.742 14.326 ( -11.050 0.000 0.000) 11.050 14.600 ( 10.975 0.000 0.000) 10.975 14.856 ( -13.487 0.000 0.000) 13.487 15.489 ( -0.379 0.000 0.000) 0.379 15.507 ( 1.450 0.000 0.000) 1.450 15.511 ( -2.830 0.000 0.000) 2.830 15.599 ( -8.278 0.000 0.000) 8.278 17.334 ( 7.567 0.000 0.000) 7.567 17.468 ( -5.519 0.000 0.000) 5.519 17.840 ( 3.361 0.000 0.000) 3.361 17.896 ( -2.309 0.000 0.000) 2.309 18.865 ( 9.080 0.000 0.000) 9.080 19.021 ( 5.539 0.000 0.000) 5.539 19.021 ( 5.610 0.000 0.000) 5.610 19.056 ( -9.865 0.000 0.000) 9.865 19.219 ( -3.901 0.000 0.000) 3.901 19.267 ( -6.409 0.000 0.000) 6.409 19.421 ( 4.842 0.000 0.000) 4.842 19.508 ( -3.857 0.000 0.000) 3.857 20.419 ( 1.526 0.000 0.000) 1.526 20.443 ( -0.844 0.000 0.000) 0.844 20.561 ( 2.914 0.000 0.000) 2.914 20.627 ( -3.588 0.000 0.000) 3.588 ======================= Grid point 9 (6/45) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 0.000 14.924 0.000) 14.924 0.464 ( 0.000 22.144 0.000) 22.144 0.495 ( 0.000 22.998 0.000) 22.998 0.803 ( 0.000 -6.685 0.000) 6.685 1.139 ( 0.000 -7.182 0.000) 7.182 1.232 ( 0.000 -10.243 0.000) 10.243 1.263 ( 0.000 2.949 0.000) 2.949 1.461 ( 0.000 -4.339 0.000) 4.339 1.483 ( 0.000 1.894 0.000) 1.894 1.758 ( 0.000 -10.958 0.000) 10.958 1.802 ( 0.000 1.201 0.000) 1.201 1.863 ( 0.000 8.312 0.000) 8.312 1.873 ( 0.000 -0.684 0.000) 0.684 1.894 ( 0.000 -0.677 0.000) 0.677 2.031 ( 0.000 -4.825 0.000) 4.825 2.044 ( 0.000 4.347 0.000) 4.347 2.168 ( 0.000 -0.287 0.000) 0.287 2.230 ( 0.000 -4.070 0.000) 4.070 2.243 ( 0.000 -3.501 0.000) 3.501 2.256 ( 0.000 -2.173 0.000) 2.173 2.273 ( 0.000 8.653 0.000) 8.653 2.371 ( 0.000 3.526 0.000) 3.526 2.408 ( 0.000 0.198 0.000) 0.198 2.425 ( 0.000 -1.781 0.000) 1.781 2.552 ( 0.000 2.841 0.000) 2.841 2.681 ( 0.000 2.125 0.000) 2.125 2.688 ( 0.000 1.583 0.000) 1.583 2.769 ( 0.000 -4.002 0.000) 4.002 3.099 ( 0.000 -0.207 0.000) 0.207 3.108 ( 0.000 0.306 0.000) 0.306 3.192 ( 0.000 -3.981 0.000) 3.981 3.282 ( 0.000 3.718 0.000) 3.718 3.304 ( 0.000 -8.218 0.000) 8.218 3.414 ( 0.000 -0.101 0.000) 0.101 3.460 ( 0.000 -3.256 0.000) 3.256 3.519 ( 0.000 -3.821 0.000) 3.821 3.550 ( 0.000 0.650 0.000) 0.650 3.564 ( 0.000 6.643 0.000) 6.643 3.613 ( 0.000 -0.397 0.000) 0.397 3.686 ( 0.000 4.155 0.000) 4.155 3.714 ( 0.000 3.813 0.000) 3.813 3.808 ( 0.000 1.102 0.000) 1.102 3.955 ( 0.000 -2.259 0.000) 2.259 3.995 ( 0.000 -0.621 0.000) 0.621 4.105 ( 0.000 2.187 0.000) 2.187 4.191 ( 0.000 0.862 0.000) 0.862 4.193 ( 0.000 -1.224 0.000) 1.224 4.243 ( 0.000 -1.890 0.000) 1.890 4.250 ( 0.000 -2.427 0.000) 2.427 4.286 ( 0.000 -1.789 0.000) 1.789 4.391 ( 0.000 3.096 0.000) 3.096 4.424 ( 0.000 3.403 0.000) 3.403 4.532 ( 0.000 -2.907 0.000) 2.907 4.653 ( 0.000 -7.730 0.000) 7.730 4.752 ( 0.000 6.512 0.000) 6.512 4.848 ( 0.000 -0.297 0.000) 0.297 4.893 ( 0.000 -1.885 0.000) 1.885 4.937 ( 0.000 0.657 0.000) 0.657 5.012 ( 0.000 -3.856 0.000) 3.856 5.018 ( 0.000 -1.790 0.000) 1.790 5.155 ( 0.000 7.278 0.000) 7.278 5.238 ( 0.000 7.538 0.000) 7.538 5.261 ( 0.000 0.719 0.000) 0.719 5.350 ( 0.000 -2.461 0.000) 2.461 5.442 ( 0.000 1.638 0.000) 1.638 5.546 ( 0.000 -1.109 0.000) 1.109 5.631 ( 0.000 1.200 0.000) 1.200 5.637 ( 0.000 2.712 0.000) 2.712 5.644 ( 0.000 -2.895 0.000) 2.895 5.787 ( 0.000 0.774 0.000) 0.774 5.825 ( 0.000 -4.830 0.000) 4.830 5.851 ( 0.000 -4.186 0.000) 4.186 6.020 ( 0.000 6.056 0.000) 6.056 6.352 ( 0.000 -6.093 0.000) 6.093 6.418 ( 0.000 -0.090 0.000) 0.090 6.419 ( 0.000 -0.324 0.000) 0.324 6.471 ( 0.000 0.561 0.000) 0.561 6.492 ( 0.000 -0.356 0.000) 0.356 6.561 ( 0.000 0.886 0.000) 0.886 6.578 ( 0.000 0.258 0.000) 0.258 6.738 ( 0.000 0.997 0.000) 0.997 6.745 ( 0.000 0.522 0.000) 0.522 7.095 ( 0.000 4.421 0.000) 4.421 7.416 ( 0.000 -9.896 0.000) 9.896 7.519 ( 0.000 1.269 0.000) 1.269 7.597 ( 0.000 -1.663 0.000) 1.663 7.839 ( 0.000 8.098 0.000) 8.098 7.960 ( 0.000 3.325 0.000) 3.325 8.150 ( 0.000 -1.672 0.000) 1.672 8.290 ( 0.000 -5.820 0.000) 5.820 8.419 ( 0.000 2.418 0.000) 2.418 8.484 ( 0.000 2.397 0.000) 2.397 8.513 ( 0.000 0.524 0.000) 0.524 8.556 ( 0.000 -2.902 0.000) 2.902 8.821 ( 0.000 0.847 0.000) 0.847 8.849 ( 0.000 -0.344 0.000) 0.344 9.825 ( 0.000 0.643 0.000) 0.643 9.832 ( 0.000 0.148 0.000) 0.148 9.931 ( 0.000 0.541 0.000) 0.541 9.967 ( 0.000 0.230 0.000) 0.230 9.987 ( 0.000 -0.530 0.000) 0.530 10.012 ( 0.000 1.553 0.000) 1.553 10.014 ( 0.000 -2.550 0.000) 2.550 10.088 ( 0.000 -1.308 0.000) 1.308 11.007 ( 0.000 6.824 0.000) 6.824 11.377 ( 0.000 -7.992 0.000) 7.992 11.571 ( 0.000 0.675 0.000) 0.675 11.575 ( 0.000 0.117 0.000) 0.117 12.206 ( 0.000 0.143 0.000) 0.143 12.229 ( 0.000 -0.747 0.000) 0.747 12.980 ( 0.000 2.125 0.000) 2.125 13.112 ( 0.000 -2.767 0.000) 2.767 13.563 ( 0.000 2.916 0.000) 2.916 13.569 ( 0.000 7.316 0.000) 7.316 13.693 ( 0.000 -2.105 0.000) 2.105 13.880 ( 0.000 -4.709 0.000) 4.709 14.086 ( 0.000 2.219 0.000) 2.219 14.215 ( 0.000 -3.382 0.000) 3.382 14.340 ( 0.000 2.108 0.000) 2.108 14.383 ( 0.000 -0.177 0.000) 0.177 14.593 ( 0.000 2.568 0.000) 2.568 14.841 ( 0.000 -7.137 0.000) 7.137 15.199 ( 0.000 2.113 0.000) 2.113 15.311 ( 0.000 -3.096 0.000) 3.096 15.502 ( 0.000 4.509 0.000) 4.509 15.606 ( 0.000 -0.718 0.000) 0.718 15.808 ( 0.000 3.176 0.000) 3.176 15.981 ( 0.000 -3.388 0.000) 3.388 17.546 ( 0.000 1.326 0.000) 1.326 17.618 ( 0.000 -1.430 0.000) 1.430 17.648 ( 0.000 8.338 0.000) 8.338 17.899 ( 0.000 -0.084 0.000) 0.084 17.987 ( 0.000 -0.416 0.000) 0.416 18.211 ( 0.000 -10.351 0.000) 10.351 18.912 ( 0.000 6.915 0.000) 6.915 19.353 ( 0.000 -12.055 0.000) 12.055 19.619 ( 0.000 1.411 0.000) 1.411 19.750 ( 0.000 5.459 0.000) 5.459 19.762 ( 0.000 -6.008 0.000) 6.008 19.777 ( 0.000 1.758 0.000) 1.758 20.411 ( 0.000 12.794 0.000) 12.794 20.451 ( 0.000 -0.950 0.000) 0.950 20.467 ( 0.000 -2.065 0.000) 2.065 20.835 ( 0.000 -5.573 0.000) 5.573 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.11 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 10.259 10.757 0.000) 14.865 0.595 ( 8.469 18.088 0.000) 19.973 0.617 ( 15.648 11.142 0.000) 19.209 0.797 ( 2.817 -3.294 0.000) 4.334 1.129 ( -1.987 -5.854 0.000) 6.182 1.248 ( 1.317 -9.722 0.000) 9.811 1.421 ( 12.113 -0.018 0.000) 12.113 1.506 ( 1.657 -0.442 0.000) 1.715 1.535 ( 7.323 -6.617 0.000) 9.869 1.696 ( -5.607 -7.802 0.000) 9.608 1.787 ( -5.670 5.361 0.000) 7.803 1.807 ( 3.501 2.103 0.000) 4.084 1.863 ( -0.155 -0.201 0.000) 0.254 1.906 ( -3.696 0.181 0.000) 3.700 1.941 ( -1.006 0.964 0.000) 1.393 2.058 ( -4.262 3.529 0.000) 5.534 2.126 ( -4.113 -0.181 0.000) 4.117 2.139 ( 1.916 -3.011 0.000) 3.569 2.199 ( -4.790 -3.232 0.000) 5.779 2.208 ( -0.840 -4.195 0.000) 4.279 2.369 ( -2.679 1.085 0.000) 2.890 2.443 ( 8.815 3.804 0.000) 9.601 2.485 ( 10.258 3.757 0.000) 10.924 2.526 ( 2.223 -2.609 0.000) 3.427 2.582 ( 3.042 2.916 0.000) 4.214 2.672 ( 0.915 4.562 0.000) 4.653 2.741 ( 5.847 1.972 0.000) 6.171 2.826 ( 5.775 -3.853 0.000) 6.942 3.105 ( 0.049 -0.002 0.000) 0.049 3.122 ( 1.641 -0.864 0.000) 1.855 3.188 ( -0.910 -3.251 0.000) 3.376 3.229 ( -2.724 -0.196 0.000) 2.731 3.370 ( 2.352 -2.712 0.000) 3.590 3.391 ( -1.562 -0.481 0.000) 1.634 3.475 ( 2.265 -3.379 0.000) 4.068 3.482 ( -3.597 -2.981 0.000) 4.672 3.536 ( -1.434 1.069 0.000) 1.788 3.558 ( 0.017 6.093 0.000) 6.093 3.581 ( -3.479 0.196 0.000) 3.485 3.663 ( 0.440 3.466 0.000) 3.494 3.709 ( 2.363 3.346 0.000) 4.097 3.791 ( 0.112 -1.192 0.000) 1.197 3.953 ( 0.003 -1.922 0.000) 1.922 4.049 ( 3.935 -2.377 0.000) 4.597 4.124 ( -1.380 1.021 0.000) 1.717 4.191 ( 4.858 1.837 0.000) 5.194 4.226 ( 1.072 -1.139 0.000) 1.564 4.253 ( 0.417 -0.453 0.000) 0.615 4.326 ( 3.356 -2.337 0.000) 4.090 4.396 ( 9.390 -3.331 0.000) 9.963 4.416 ( -0.385 2.914 0.000) 2.939 4.472 ( 6.190 2.794 0.000) 6.791 4.514 ( -1.523 -2.521 0.000) 2.945 4.731 ( -1.723 6.855 0.000) 7.068 4.738 ( 6.658 -8.922 0.000) 11.133 4.822 ( -2.303 0.341 0.000) 2.328 4.889 ( -0.730 -1.079 0.000) 1.302 4.948 ( 0.886 1.172 0.000) 1.469 5.008 ( -0.450 -3.844 0.000) 3.870 5.028 ( 0.738 -1.541 0.000) 1.709 5.139 ( -1.616 5.975 0.000) 6.189 5.207 ( -2.796 6.520 0.000) 7.094 5.254 ( -0.594 0.799 0.000) 0.995 5.316 ( -3.192 -1.330 0.000) 3.458 5.440 ( -0.658 2.379 0.000) 2.468 5.542 ( -0.506 -1.441 0.000) 1.527 5.564 ( -6.087 2.298 0.000) 6.507 5.622 ( -1.426 0.972 0.000) 1.726 5.633 ( -1.388 -1.786 0.000) 2.262 5.696 ( -6.793 3.026 0.000) 7.437 5.739 ( -6.362 4.907 0.000) 8.034 5.755 ( -6.223 -3.212 0.000) 7.003 5.949 ( -0.665 7.549 0.000) 7.578 6.336 ( -0.111 0.480 0.000) 0.493 6.359 ( 0.884 0.073 0.000) 0.887 6.416 ( -0.667 -0.025 0.000) 0.667 6.433 ( 0.847 -0.562 0.000) 1.016 6.465 ( -0.259 0.049 0.000) 0.263 6.504 ( 1.047 -0.776 0.000) 1.303 6.574 ( -4.851 -4.070 0.000) 6.333 6.771 ( 0.526 1.985 0.000) 2.054 6.868 ( 2.663 -1.814 0.000) 3.222 7.087 ( -1.216 2.674 0.000) 2.938 7.250 ( -14.430 -3.733 0.000) 14.906 7.505 ( -2.257 -0.252 0.000) 2.271 7.568 ( -1.711 -1.654 0.000) 2.380 7.573 ( -11.501 6.331 0.000) 13.129 7.898 ( -16.531 -7.137 0.000) 18.006 8.199 ( 0.391 1.485 0.000) 1.535 8.273 ( 7.765 -1.956 0.000) 8.008 8.543 ( 9.733 7.934 0.000) 12.558 8.617 ( 11.263 1.597 0.000) 11.376 8.736 ( 12.297 -0.726 0.000) 12.318 8.823 ( 11.684 6.666 0.000) 13.452 8.828 ( 17.086 -4.139 0.000) 17.581 9.205 ( 8.516 -10.154 0.000) 13.252 9.696 ( -9.648 7.391 0.000) 12.154 9.759 ( -4.870 1.893 0.000) 5.225 9.783 ( -4.895 0.132 0.000) 4.897 9.988 ( -0.790 1.371 0.000) 1.582 9.991 ( 2.409 1.378 0.000) 2.775 10.085 ( 2.047 -1.300 0.000) 2.425 10.088 ( 5.459 -1.276 0.000) 5.606 10.395 ( 12.000 -31.012 0.000) 33.252 11.129 ( 11.956 2.143 0.000) 12.147 11.436 ( 5.566 -9.398 0.000) 10.922 11.688 ( 15.465 2.302 0.000) 15.635 11.858 ( 18.767 -6.152 0.000) 19.749 12.248 ( 3.867 0.004 0.000) 3.867 12.266 ( 3.681 -0.393 0.000) 3.702 12.976 ( -0.506 2.100 0.000) 2.160 13.105 ( -0.704 -2.616 0.000) 2.709 13.560 ( -0.988 7.348 0.000) 7.414 13.565 ( 0.188 2.649 0.000) 2.656 13.692 ( -0.154 -2.178 0.000) 2.183 13.877 ( -0.329 -4.981 0.000) 4.991 14.072 ( -1.397 1.791 0.000) 2.271 14.178 ( -3.482 -2.981 0.000) 4.584 14.278 ( -18.189 18.587 0.000) 26.006 14.308 ( -2.501 2.856 0.000) 3.796 14.389 ( 0.021 -0.840 0.000) 0.840 14.525 ( -8.773 2.323 0.000) 9.076 15.180 ( -1.856 3.496 0.000) 3.958 15.437 ( -4.097 2.912 0.000) 5.026 15.591 ( -0.873 0.051 0.000) 0.875 15.754 ( -4.948 2.899 0.000) 5.734 15.912 ( -6.378 -3.108 0.000) 7.095 16.046 ( 21.025 -36.345 0.000) 41.989 17.354 ( -15.633 6.721 0.000) 17.016 17.577 ( 2.867 0.657 0.000) 2.941 17.616 ( -0.175 -0.833 0.000) 0.851 17.672 ( -10.230 -8.305 0.000) 13.177 18.232 ( 18.919 4.817 0.000) 19.523 18.509 ( 14.477 -2.436 0.000) 14.680 18.915 ( 0.363 6.442 0.000) 6.452 19.333 ( -2.011 -11.596 0.000) 11.769 19.395 ( -15.115 13.303 0.000) 20.135 19.625 ( -7.577 -2.347 0.000) 7.932 19.715 ( -3.556 5.147 0.000) 6.256 19.743 ( -2.959 1.827 0.000) 3.478 20.380 ( -0.106 11.264 0.000) 11.264 20.452 ( 0.108 -0.839 0.000) 0.846 20.468 ( 0.149 -1.715 0.000) 1.721 20.811 ( -2.744 -5.377 0.000) 6.036 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.22 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 9.816 6.693 0.000) 11.881 0.778 ( 8.680 11.160 0.000) 14.138 0.875 ( 7.109 -3.619 0.000) 7.977 0.961 ( 10.895 -0.417 0.000) 10.903 1.123 ( 2.927 0.122 0.000) 2.929 1.265 ( -0.124 -8.334 0.000) 8.335 1.476 ( -6.627 -0.677 0.000) 6.662 1.559 ( -6.719 -5.465 0.000) 8.661 1.591 ( 3.065 -1.002 0.000) 3.224 1.648 ( 4.804 -1.864 0.000) 5.153 1.693 ( -2.936 2.735 0.000) 4.013 1.799 ( -5.132 -0.993 0.000) 5.227 1.910 ( 5.218 0.981 0.000) 5.309 1.933 ( -2.566 2.464 0.000) 3.557 1.977 ( -2.250 1.511 0.000) 2.710 1.996 ( 9.326 -3.115 0.000) 9.833 2.066 ( -2.559 -0.022 0.000) 2.559 2.121 ( 0.997 -1.344 0.000) 1.673 2.141 ( 0.605 -1.466 0.000) 1.586 2.292 ( 4.719 -3.666 0.000) 5.975 2.297 ( -1.240 0.672 0.000) 1.411 2.486 ( -4.011 -2.007 0.000) 4.485 2.595 ( 7.981 2.573 0.000) 8.386 2.639 ( 4.781 0.489 0.000) 4.806 2.704 ( 2.526 6.252 0.000) 6.743 2.793 ( 15.281 6.590 0.000) 16.642 2.900 ( 7.705 -1.012 0.000) 7.771 2.984 ( 7.818 -1.087 0.000) 7.894 3.107 ( -0.230 0.997 0.000) 1.023 3.126 ( -2.905 -1.666 0.000) 3.349 3.143 ( -1.528 -1.578 0.000) 2.196 3.208 ( 1.423 1.169 0.000) 1.841 3.369 ( -1.585 -2.228 0.000) 2.734 3.378 ( -0.797 -3.791 0.000) 3.874 3.392 ( -3.594 -2.571 0.000) 4.419 3.477 ( -0.327 0.175 0.000) 0.371 3.575 ( 3.787 -2.492 0.000) 4.533 3.588 ( 3.093 6.234 0.000) 6.959 3.599 ( 4.598 -0.073 0.000) 4.599 3.701 ( 3.687 1.083 0.000) 3.843 3.775 ( 4.053 1.609 0.000) 4.361 3.819 ( 1.421 -5.667 0.000) 5.843 3.959 ( 0.398 -2.288 0.000) 2.322 4.078 ( -1.955 -3.631 0.000) 4.124 4.118 ( 1.646 3.933 0.000) 4.263 4.247 ( 2.438 -2.135 0.000) 3.241 4.276 ( 1.839 2.230 0.000) 2.891 4.304 ( 4.574 5.056 0.000) 6.818 4.382 ( 1.412 -2.630 0.000) 2.985 4.444 ( 3.575 0.631 0.000) 3.631 4.502 ( 1.524 -1.502 0.000) 2.140 4.520 ( 3.146 0.329 0.000) 3.163 4.619 ( 7.094 -1.613 0.000) 7.275 4.700 ( -1.111 7.125 0.000) 7.211 4.765 ( -3.025 2.207 0.000) 3.744 4.834 ( 1.338 -9.452 0.000) 9.547 4.855 ( -2.761 1.043 0.000) 2.951 4.964 ( 0.273 1.344 0.000) 1.372 4.984 ( -2.027 -3.461 0.000) 4.011 5.024 ( -2.057 -0.728 0.000) 2.182 5.094 ( -2.726 2.584 0.000) 3.756 5.142 ( -3.188 4.038 0.000) 5.145 5.231 ( -2.169 0.047 0.000) 2.170 5.238 ( -3.799 -0.366 0.000) 3.817 5.388 ( -3.978 3.219 0.000) 5.117 5.477 ( -2.667 0.878 0.000) 2.808 5.524 ( -1.272 -1.573 0.000) 2.023 5.552 ( -7.413 -1.386 0.000) 7.542 5.574 ( -3.543 0.005 0.000) 3.543 5.576 ( -5.165 3.101 0.000) 6.024 5.638 ( -3.680 -0.680 0.000) 3.742 5.651 ( -2.385 -0.052 0.000) 2.386 6.000 ( 4.873 6.811 0.000) 8.375 6.315 ( -1.566 -4.226 0.000) 4.507 6.372 ( -3.696 1.268 0.000) 3.907 6.419 ( 2.875 2.164 0.000) 3.598 6.423 ( -1.921 -0.450 0.000) 1.974 6.480 ( 1.321 -1.705 0.000) 2.157 6.505 ( -1.445 -0.060 0.000) 1.446 6.521 ( 0.393 -2.200 0.000) 2.234 6.774 ( 0.118 1.011 0.000) 1.017 6.864 ( -1.952 -2.057 0.000) 2.836 6.957 ( -11.111 2.192 0.000) 11.326 7.037 ( -4.841 -0.847 0.000) 4.915 7.428 ( -2.835 3.670 0.000) 4.637 7.492 ( 1.065 0.401 0.000) 1.138 7.541 ( -1.020 -0.976 0.000) 1.412 7.601 ( -11.531 -2.705 0.000) 11.844 8.219 ( 2.082 1.243 0.000) 2.425 8.352 ( 2.410 -5.190 0.000) 5.722 8.685 ( -2.297 3.197 0.000) 3.936 8.773 ( 9.236 8.426 0.000) 12.502 8.808 ( -5.620 -1.803 0.000) 5.902 9.083 ( 7.026 -4.758 0.000) 8.485 9.132 ( 9.490 3.285 0.000) 10.043 9.328 ( 0.330 -5.097 0.000) 5.108 9.605 ( 7.102 6.314 0.000) 9.503 9.660 ( -2.966 1.382 0.000) 3.273 9.751 ( 4.153 5.226 0.000) 6.675 9.962 ( -0.664 1.731 0.000) 1.854 10.050 ( 1.711 -1.268 0.000) 2.130 10.121 ( 4.041 2.395 0.000) 4.698 10.257 ( 8.511 -2.440 0.000) 8.854 10.484 ( 0.801 -19.524 0.000) 19.540 11.426 ( 16.631 -1.562 0.000) 16.705 11.601 ( 10.253 -6.736 0.000) 12.267 12.065 ( 20.190 1.606 0.000) 20.253 12.244 ( 18.923 -6.071 0.000) 19.873 12.340 ( 4.578 -0.039 0.000) 4.578 12.363 ( 4.981 -0.058 0.000) 4.981 12.961 ( -0.708 2.284 0.000) 2.392 13.088 ( -0.845 -2.169 0.000) 2.327 13.530 ( -1.861 7.408 0.000) 7.638 13.566 ( -0.271 2.038 0.000) 2.056 13.685 ( -0.527 -2.366 0.000) 2.424 13.864 ( -1.025 -5.568 0.000) 5.661 14.033 ( -2.244 0.887 0.000) 2.413 14.072 ( -4.814 14.162 0.000) 14.957 14.093 ( -4.348 -1.781 0.000) 4.698 14.256 ( -2.412 3.476 0.000) 4.231 14.351 ( -8.230 0.649 0.000) 8.255 14.382 ( -0.377 -1.808 0.000) 1.847 15.008 ( -14.836 4.798 0.000) 15.593 15.304 ( -9.101 0.742 0.000) 9.131 15.574 ( -1.369 1.946 0.000) 2.379 15.636 ( -6.022 2.096 0.000) 6.377 15.752 ( -8.627 -2.311 0.000) 8.931 16.048 ( -13.235 -20.645 0.000) 24.523 17.182 ( -1.070 6.948 0.000) 7.030 17.608 ( -0.717 0.610 0.000) 0.942 17.650 ( 3.950 -0.978 0.000) 4.070 17.653 ( 4.510 -16.802 0.000) 17.397 18.583 ( 15.510 4.832 0.000) 16.245 18.718 ( 6.716 6.883 0.000) 9.616 18.929 ( 1.081 5.000 0.000) 5.116 19.237 ( -0.888 5.292 0.000) 5.366 19.270 ( -4.246 -9.876 0.000) 10.750 19.466 ( -7.814 -3.344 0.000) 8.499 19.612 ( -6.262 4.946 0.000) 7.980 19.671 ( -4.027 1.407 0.000) 4.266 20.400 ( 1.466 7.287 0.000) 7.433 20.455 ( 0.171 -0.403 0.000) 0.438 20.475 ( 0.659 -1.295 0.000) 1.453 20.740 ( -3.885 -4.734 0.000) 6.124 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 6.932 1.092 0.000) 7.017 0.922 ( 5.271 5.040 0.000) 7.293 0.963 ( 3.339 -6.169 0.000) 7.015 1.119 ( 5.000 1.563 0.000) 5.238 1.207 ( 3.550 2.063 0.000) 4.106 1.233 ( -3.048 -6.730 0.000) 7.388 1.307 ( -7.573 2.746 0.000) 8.055 1.429 ( -6.190 -3.290 0.000) 7.010 1.626 ( 0.721 2.598 0.000) 2.696 1.634 ( -3.293 1.073 0.000) 3.463 1.712 ( -3.161 -0.314 0.000) 3.177 1.729 ( 3.368 -0.185 0.000) 3.374 1.874 ( -1.768 1.338 0.000) 2.217 1.931 ( -6.601 0.434 0.000) 6.616 1.960 ( -0.931 -1.806 0.000) 2.032 2.008 ( -0.756 -1.229 0.000) 1.443 2.085 ( 3.367 1.755 0.000) 3.797 2.184 ( 3.615 1.369 0.000) 3.865 2.205 ( 3.751 -1.394 0.000) 4.001 2.343 ( 0.592 -3.967 0.000) 4.011 2.350 ( 2.326 -0.248 0.000) 2.339 2.526 ( 10.269 -5.907 0.000) 11.847 2.755 ( 6.722 1.800 0.000) 6.958 2.764 ( 7.059 1.442 0.000) 7.205 2.795 ( 6.721 6.944 0.000) 9.664 2.932 ( -6.883 1.237 0.000) 6.993 3.009 ( 3.115 -1.383 0.000) 3.408 3.066 ( 5.521 3.961 0.000) 6.795 3.077 ( -0.799 -2.917 0.000) 3.024 3.098 ( -0.535 1.756 0.000) 1.836 3.227 ( 7.180 2.838 0.000) 7.721 3.262 ( 0.701 -3.355 0.000) 3.427 3.276 ( -4.333 0.045 0.000) 4.333 3.352 ( 2.409 2.961 0.000) 3.817 3.422 ( 2.604 -5.434 0.000) 6.026 3.493 ( 0.803 2.419 0.000) 2.549 3.638 ( 1.619 -2.652 0.000) 3.107 3.674 ( 4.682 1.846 0.000) 5.033 3.716 ( 6.835 1.220 0.000) 6.943 3.810 ( 6.361 -2.417 0.000) 6.805 3.847 ( 2.546 -9.981 0.000) 10.300 3.864 ( 4.123 0.513 0.000) 4.155 3.946 ( -2.040 -3.994 0.000) 4.485 4.015 ( -2.533 -1.994 0.000) 3.224 4.203 ( 6.422 5.725 0.000) 8.603 4.315 ( 2.529 1.920 0.000) 3.176 4.319 ( 4.011 1.669 0.000) 4.345 4.381 ( 3.636 3.052 0.000) 4.747 4.409 ( 1.391 -2.682 0.000) 3.022 4.512 ( 2.477 0.412 0.000) 2.511 4.550 ( 0.411 2.405 0.000) 2.440 4.582 ( 5.093 -1.825 0.000) 5.410 4.664 ( -2.791 5.341 0.000) 6.026 4.703 ( -4.730 5.341 0.000) 7.134 4.721 ( 3.245 -4.067 0.000) 5.203 4.783 ( -5.741 -7.281 0.000) 9.272 4.812 ( 0.946 0.549 0.000) 1.094 4.925 ( -6.707 0.342 0.000) 6.716 4.933 ( -3.040 -1.774 0.000) 3.520 4.933 ( -4.069 0.168 0.000) 4.073 5.026 ( -3.896 0.196 0.000) 3.901 5.083 ( -2.757 2.566 0.000) 3.767 5.148 ( -5.944 -1.358 0.000) 6.098 5.185 ( -1.858 -0.056 0.000) 1.859 5.328 ( -1.682 -0.665 0.000) 1.809 5.410 ( -5.332 1.494 0.000) 5.538 5.414 ( -3.469 -0.645 0.000) 3.529 5.478 ( -4.697 -1.466 0.000) 4.920 5.490 ( -2.969 0.932 0.000) 3.112 5.493 ( -2.922 3.768 0.000) 4.769 5.586 ( -1.532 -2.447 0.000) 2.886 5.628 ( -0.875 -2.027 0.000) 2.208 6.108 ( 4.990 5.330 0.000) 7.301 6.283 ( -4.422 1.645 0.000) 4.718 6.295 ( -0.437 -2.368 0.000) 2.408 6.359 ( -3.780 -1.415 0.000) 4.036 6.423 ( -0.803 2.846 0.000) 2.957 6.494 ( 0.069 -0.579 0.000) 0.583 6.535 ( 2.807 1.202 0.000) 3.053 6.536 ( 1.167 -1.290 0.000) 1.739 6.778 ( 0.150 0.049 0.000) 0.158 6.816 ( -3.488 2.382 0.000) 4.224 6.825 ( -1.211 -1.775 0.000) 2.148 6.940 ( -4.191 -2.272 0.000) 4.767 7.430 ( 1.450 1.021 0.000) 1.773 7.442 ( -3.894 0.613 0.000) 3.942 7.509 ( -2.493 0.051 0.000) 2.494 7.524 ( 1.276 -0.745 0.000) 1.478 8.302 ( 6.560 1.366 0.000) 6.701 8.425 ( 5.334 -3.900 0.000) 6.608 8.617 ( -1.996 1.461 0.000) 2.474 8.688 ( -3.486 -1.455 0.000) 3.777 8.854 ( -1.104 5.789 0.000) 5.893 9.030 ( -13.071 2.508 0.000) 13.309 9.096 ( -5.183 -4.107 0.000) 6.613 9.168 ( -13.868 -2.699 0.000) 14.128 9.768 ( 9.598 2.862 0.000) 10.016 9.870 ( 10.579 8.671 0.000) 13.678 9.926 ( 13.474 -1.028 0.000) 13.514 9.962 ( 0.359 2.471 0.000) 2.497 10.094 ( 2.846 -2.561 0.000) 3.828 10.197 ( 2.623 4.160 0.000) 4.918 10.405 ( 5.774 -3.700 0.000) 6.858 10.492 ( 0.354 -12.813 0.000) 12.818 11.777 ( 17.381 -1.626 0.000) 17.457 11.829 ( 12.134 -2.787 0.000) 12.450 12.392 ( -0.550 -0.126 0.000) 0.564 12.417 ( -0.722 -0.171 0.000) 0.742 12.463 ( 18.635 1.995 0.000) 18.742 12.611 ( 17.193 -3.510 0.000) 17.547 12.963 ( 1.015 2.896 0.000) 3.069 13.080 ( 0.176 -1.159 0.000) 1.173 13.490 ( -1.998 7.029 0.000) 7.308 13.542 ( -2.382 1.757 0.000) 2.960 13.675 ( -0.125 -3.080 0.000) 3.082 13.836 ( -1.706 -6.306 0.000) 6.533 13.989 ( -1.980 0.619 0.000) 2.075 14.022 ( -0.903 8.763 0.000) 8.809 14.026 ( -1.881 0.248 0.000) 1.897 14.197 ( -7.167 1.854 0.000) 7.403 14.217 ( -1.292 3.308 0.000) 3.551 14.399 ( 2.895 -3.807 0.000) 4.782 14.650 ( -18.566 4.401 0.000) 19.080 15.070 ( -13.906 -4.611 0.000) 14.651 15.533 ( -2.332 1.741 0.000) 2.910 15.536 ( -3.489 1.041 0.000) 3.641 15.596 ( -6.315 -1.238 0.000) 6.435 15.755 ( -12.885 -8.741 0.000) 15.570 17.255 ( 6.566 6.969 0.000) 9.575 17.580 ( -2.190 2.401 0.000) 3.250 17.725 ( 3.245 -3.116 0.000) 4.499 17.742 ( 3.380 -14.255 0.000) 14.650 18.819 ( 4.641 8.310 0.000) 9.519 18.856 ( 11.237 3.145 0.000) 11.669 18.962 ( 2.233 2.644 0.000) 3.461 19.165 ( -5.991 -6.233 0.000) 8.646 19.289 ( 3.290 -1.486 0.000) 3.610 19.328 ( -4.416 -1.785 0.000) 4.763 19.476 ( -7.009 5.136 0.000) 8.689 19.586 ( -4.356 0.043 0.000) 4.357 20.428 ( 1.210 4.591 0.000) 4.747 20.457 ( 0.026 0.270 0.000) 0.271 20.498 ( 1.628 -1.319 0.000) 2.095 20.664 ( -3.538 -3.843 0.000) 5.224 ======================= Grid point 13 (10/45) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 2.008 -2.543 0.000) 3.241 0.980 ( 0.645 -0.808 0.000) 1.034 1.046 ( 4.920 -5.663 0.000) 7.501 1.149 ( -4.904 -5.914 0.000) 7.682 1.187 ( 2.175 5.085 0.000) 5.531 1.217 ( -1.761 5.535 0.000) 5.808 1.262 ( 2.450 2.673 0.000) 3.626 1.324 ( -3.991 0.403 0.000) 4.011 1.599 ( 0.733 1.530 0.000) 1.696 1.628 ( -0.402 3.934 0.000) 3.955 1.667 ( -1.275 2.044 0.000) 2.409 1.703 ( -5.276 0.164 0.000) 5.279 1.865 ( 0.859 -2.471 0.000) 2.616 1.870 ( 1.244 -0.976 0.000) 1.581 1.929 ( -1.910 -2.337 0.000) 3.019 1.939 ( -4.094 -3.850 0.000) 5.620 2.164 ( 3.913 2.540 0.000) 4.665 2.217 ( -0.730 2.050 0.000) 2.176 2.285 ( 3.622 -1.640 0.000) 3.976 2.333 ( -1.343 -2.892 0.000) 3.189 2.469 ( 8.980 3.046 0.000) 9.483 2.675 ( -10.465 3.435 0.000) 11.014 2.737 ( 9.783 -6.993 0.000) 12.025 2.909 ( 4.583 0.611 0.000) 4.623 2.918 ( -3.954 -3.068 0.000) 5.004 2.942 ( 5.057 3.547 0.000) 6.177 2.984 ( 3.047 -1.932 0.000) 3.608 3.045 ( 0.684 1.013 0.000) 1.223 3.082 ( -0.246 2.236 0.000) 2.249 3.151 ( 0.238 0.854 0.000) 0.886 3.172 ( -4.315 1.856 0.000) 4.698 3.207 ( -3.928 -4.618 0.000) 6.062 3.382 ( 6.050 4.430 0.000) 7.498 3.454 ( 3.457 4.521 0.000) 5.691 3.480 ( -1.220 5.917 0.000) 6.041 3.486 ( 2.552 2.525 0.000) 3.590 3.653 ( 1.318 -4.310 0.000) 4.507 3.705 ( -2.311 -3.735 0.000) 4.392 3.851 ( 5.522 0.160 0.000) 5.524 3.909 ( 2.998 -4.094 0.000) 5.075 3.910 ( -0.083 -0.637 0.000) 0.643 3.927 ( 0.521 -3.228 0.000) 3.270 3.934 ( 4.364 -9.062 0.000) 10.058 3.985 ( -1.210 -5.290 0.000) 5.427 4.352 ( 5.706 3.258 0.000) 6.571 4.370 ( 3.985 8.003 0.000) 8.940 4.383 ( 0.998 1.344 0.000) 1.674 4.439 ( 4.880 -0.741 0.000) 4.936 4.481 ( 5.132 -0.418 0.000) 5.149 4.522 ( -3.799 2.391 0.000) 4.488 4.559 ( -5.838 5.964 0.000) 8.346 4.580 ( 3.960 1.037 0.000) 4.093 4.613 ( -9.636 -3.194 0.000) 10.152 4.640 ( 2.961 1.799 0.000) 3.465 4.672 ( -0.332 -3.547 0.000) 3.563 4.761 ( -7.524 0.316 0.000) 7.530 4.797 ( 2.745 -2.513 0.000) 3.722 4.798 ( -2.754 -1.036 0.000) 2.943 4.849 ( -3.041 -2.866 0.000) 4.179 4.903 ( -2.702 -1.984 0.000) 3.352 4.982 ( 2.717 0.929 0.000) 2.872 5.035 ( -2.044 1.793 0.000) 2.718 5.057 ( -0.770 0.529 0.000) 0.934 5.129 ( -4.492 0.061 0.000) 4.493 5.308 ( -0.291 -1.901 0.000) 1.923 5.332 ( -2.671 -0.520 0.000) 2.722 5.365 ( -0.734 -1.189 0.000) 1.397 5.390 ( -3.118 -0.918 0.000) 3.251 5.447 ( -1.019 2.684 0.000) 2.871 5.451 ( -1.277 4.069 0.000) 4.265 5.579 ( 0.656 -2.787 0.000) 2.863 5.603 ( -1.451 -2.187 0.000) 2.624 6.181 ( 2.139 2.382 0.000) 3.202 6.216 ( -2.111 1.532 0.000) 2.608 6.290 ( 0.072 -1.432 0.000) 1.434 6.304 ( -1.490 -1.425 0.000) 2.062 6.433 ( 1.795 4.660 0.000) 4.994 6.477 ( -1.916 2.558 0.000) 3.196 6.563 ( 1.375 -0.398 0.000) 1.432 6.573 ( 0.672 -0.300 0.000) 0.736 6.775 ( -0.299 0.479 0.000) 0.565 6.778 ( -0.792 1.104 0.000) 1.358 6.828 ( 1.404 -0.982 0.000) 1.714 6.871 ( -2.753 -1.435 0.000) 3.105 7.401 ( 0.345 1.422 0.000) 1.464 7.442 ( -3.328 1.105 0.000) 3.506 7.487 ( 2.853 -1.781 0.000) 3.363 7.529 ( -1.023 -2.313 0.000) 2.529 8.486 ( 11.290 1.508 0.000) 11.390 8.582 ( 10.472 -2.343 0.000) 10.731 8.641 ( 3.415 0.834 0.000) 3.515 8.712 ( 2.501 -1.689 0.000) 3.018 8.759 ( -9.209 2.066 0.000) 9.438 8.767 ( -6.086 3.240 0.000) 6.895 8.861 ( -14.783 -1.657 0.000) 14.876 8.921 ( -10.618 -2.972 0.000) 11.026 9.907 ( 4.274 4.444 0.000) 6.166 9.958 ( -1.082 3.909 0.000) 4.056 10.051 ( 7.152 6.359 0.000) 9.570 10.131 ( -0.464 0.119 0.000) 0.479 10.146 ( 6.866 -3.020 0.000) 7.501 10.215 ( -0.891 1.595 0.000) 1.827 10.484 ( 2.061 -5.794 0.000) 6.150 10.499 ( 0.121 -8.945 0.000) 8.946 12.078 ( 12.177 -0.362 0.000) 12.183 12.098 ( 13.870 -1.348 0.000) 13.935 12.296 ( -8.648 0.004 0.000) 8.648 12.323 ( -8.197 -0.707 0.000) 8.227 12.788 ( 12.901 2.569 0.000) 13.154 12.914 ( 12.056 -1.584 0.000) 12.160 12.957 ( -3.495 3.072 0.000) 4.653 13.067 ( -3.002 -0.365 0.000) 3.024 13.458 ( -0.700 5.697 0.000) 5.740 13.480 ( -2.873 3.093 0.000) 4.222 13.708 ( 3.828 -5.619 0.000) 6.799 13.791 ( -3.159 -7.506 0.000) 8.144 13.974 ( 1.248 3.426 0.000) 3.646 14.013 ( 0.129 2.073 0.000) 2.077 14.016 ( -0.086 5.020 0.000) 5.020 14.058 ( -6.465 4.576 0.000) 7.920 14.217 ( 1.890 2.884 0.000) 3.448 14.336 ( -11.014 3.254 0.000) 11.484 14.523 ( 9.575 -7.042 0.000) 11.885 14.773 ( -14.521 -8.251 0.000) 16.702 15.497 ( -0.893 0.789 0.000) 1.192 15.505 ( 0.234 -0.122 0.000) 0.264 15.509 ( -1.907 -0.179 0.000) 1.916 15.568 ( -5.845 -2.438 0.000) 6.333 17.397 ( 6.801 5.940 0.000) 9.030 17.513 ( -4.567 4.252 0.000) 6.239 17.773 ( 1.495 -5.819 0.000) 6.008 17.782 ( 0.708 -9.530 0.000) 9.557 18.918 ( 5.359 3.945 0.000) 6.655 19.012 ( 1.381 -0.335 0.000) 1.421 19.025 ( 4.114 -0.295 0.000) 4.124 19.042 ( -4.937 -1.135 0.000) 5.065 19.247 ( 0.139 3.014 0.000) 3.017 19.335 ( -6.715 5.323 0.000) 8.569 19.400 ( 5.020 -2.165 0.000) 5.467 19.496 ( -4.556 -1.374 0.000) 4.759 20.447 ( 0.660 2.654 0.000) 2.735 20.455 ( -0.216 1.253 0.000) 1.271 20.540 ( 2.525 -1.880 0.000) 3.148 20.597 ( -3.097 -2.814 0.000) 4.184 ======================= Grid point 18 (11/45) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 -12.375 0.000) 12.375 0.601 ( 0.000 12.375 0.000) 12.375 0.886 ( 0.000 -17.240 0.000) 17.240 0.886 ( 0.000 17.240 0.000) 17.240 0.930 ( 0.000 -18.412 0.000) 18.412 0.930 ( 0.000 18.412 0.000) 18.412 1.351 ( 0.000 -5.331 0.000) 5.331 1.351 ( 0.000 5.331 0.000) 5.331 1.572 ( 0.000 -6.727 0.000) 6.727 1.572 ( 0.000 6.727 0.000) 6.727 1.843 ( 0.000 -2.141 0.000) 2.141 1.843 ( 0.000 2.141 0.000) 2.141 1.914 ( 0.000 -2.562 0.000) 2.562 1.914 ( 0.000 2.562 0.000) 2.562 2.084 ( 0.000 -8.124 0.000) 8.124 2.084 ( 0.000 8.124 0.000) 8.124 2.131 ( 0.000 -2.558 0.000) 2.558 2.131 ( 0.000 2.558 0.000) 2.558 2.197 ( 0.000 -0.272 0.000) 0.272 2.197 ( 0.000 0.272 0.000) 0.272 2.384 ( 0.000 -2.783 0.000) 2.783 2.384 ( 0.000 2.783 0.000) 2.783 2.434 ( 0.000 -1.342 0.000) 1.342 2.434 ( 0.000 1.342 0.000) 1.342 2.662 ( 0.000 -6.204 0.000) 6.204 2.662 ( 0.000 6.204 0.000) 6.204 2.701 ( 0.000 -0.315 0.000) 0.315 2.701 ( 0.000 0.315 0.000) 0.315 3.117 ( 0.000 -2.396 0.000) 2.396 3.117 ( 0.000 2.396 0.000) 2.396 3.157 ( 0.000 -4.906 0.000) 4.906 3.157 ( 0.000 4.906 0.000) 4.906 3.372 ( 0.000 -4.660 0.000) 4.660 3.372 ( 0.000 4.660 0.000) 4.660 3.445 ( 0.000 -2.867 0.000) 2.867 3.445 ( 0.000 2.867 0.000) 2.867 3.580 ( 0.000 -1.988 0.000) 1.988 3.580 ( 0.000 1.988 0.000) 1.988 3.694 ( 0.000 -4.381 0.000) 4.381 3.694 ( 0.000 4.381 0.000) 4.381 3.794 ( 0.000 -2.748 0.000) 2.748 3.794 ( 0.000 2.748 0.000) 2.748 3.951 ( 0.000 -2.509 0.000) 2.509 3.951 ( 0.000 2.509 0.000) 2.509 4.155 ( 0.000 -2.326 0.000) 2.326 4.155 ( 0.000 2.326 0.000) 2.326 4.209 ( 0.000 -1.121 0.000) 1.121 4.209 ( 0.000 1.121 0.000) 1.121 4.246 ( 0.000 -1.588 0.000) 1.588 4.246 ( 0.000 1.588 0.000) 1.588 4.483 ( 0.000 -2.318 0.000) 2.318 4.483 ( 0.000 2.318 0.000) 2.318 4.495 ( 0.000 -6.750 0.000) 6.750 4.495 ( 0.000 6.750 0.000) 6.750 4.847 ( 0.000 -2.464 0.000) 2.464 4.847 ( 0.000 2.464 0.000) 2.464 4.907 ( 0.000 -5.620 0.000) 5.620 4.907 ( 0.000 5.620 0.000) 5.620 4.972 ( 0.000 -2.342 0.000) 2.342 4.972 ( 0.000 2.342 0.000) 2.342 5.261 ( 0.000 -1.833 0.000) 1.833 5.261 ( 0.000 1.833 0.000) 1.833 5.322 ( 0.000 -1.083 0.000) 1.083 5.322 ( 0.000 1.083 0.000) 1.083 5.547 ( 0.000 -7.352 0.000) 7.352 5.547 ( 0.000 7.352 0.000) 7.352 5.567 ( 0.000 -3.533 0.000) 3.533 5.567 ( 0.000 3.533 0.000) 3.533 5.715 ( 0.000 -4.865 0.000) 4.865 5.715 ( 0.000 4.865 0.000) 4.865 5.804 ( 0.000 -0.938 0.000) 0.938 5.804 ( 0.000 0.938 0.000) 0.938 6.188 ( 0.000 -9.090 0.000) 9.090 6.188 ( 0.000 9.090 0.000) 9.090 6.416 ( 0.000 -0.011 0.000) 0.011 6.416 ( 0.000 0.011 0.000) 0.011 6.483 ( 0.000 -0.532 0.000) 0.532 6.483 ( 0.000 0.532 0.000) 0.532 6.576 ( 0.000 -0.470 0.000) 0.470 6.576 ( 0.000 0.470 0.000) 0.470 6.752 ( 0.000 -0.111 0.000) 0.111 6.752 ( 0.000 0.111 0.000) 0.111 7.226 ( 0.000 -8.015 0.000) 8.015 7.226 ( 0.000 8.015 0.000) 8.015 7.556 ( 0.000 -2.111 0.000) 2.111 7.556 ( 0.000 2.111 0.000) 2.111 7.971 ( 0.000 -3.797 0.000) 3.797 7.971 ( 0.000 3.797 0.000) 3.797 8.171 ( 0.000 -4.644 0.000) 4.644 8.171 ( 0.000 4.644 0.000) 4.644 8.484 ( 0.000 -3.646 0.000) 3.646 8.484 ( 0.000 3.646 0.000) 3.646 8.514 ( 0.000 -0.577 0.000) 0.577 8.514 ( 0.000 0.577 0.000) 0.577 8.838 ( 0.000 -0.730 0.000) 0.730 8.838 ( 0.000 0.730 0.000) 0.730 9.834 ( 0.000 -0.079 0.000) 0.079 9.834 ( 0.000 0.079 0.000) 0.079 9.960 ( 0.000 -2.242 0.000) 2.242 9.960 ( 0.000 2.242 0.000) 2.242 9.975 ( 0.000 -0.540 0.000) 0.540 9.975 ( 0.000 0.540 0.000) 0.540 10.052 ( 0.000 -2.032 0.000) 2.032 10.052 ( 0.000 2.032 0.000) 2.032 11.186 ( 0.000 -9.716 0.000) 9.716 11.186 ( 0.000 9.716 0.000) 9.716 11.577 ( 0.000 -0.010 0.000) 0.010 11.577 ( 0.000 0.010 0.000) 0.010 12.213 ( 0.000 -0.616 0.000) 0.616 12.213 ( 0.000 0.616 0.000) 0.616 13.042 ( 0.000 -3.583 0.000) 3.583 13.042 ( 0.000 3.583 0.000) 3.583 13.633 ( 0.000 -3.477 0.000) 3.477 13.633 ( 0.000 3.477 0.000) 3.477 13.742 ( 0.000 -8.269 0.000) 8.269 13.742 ( 0.000 8.269 0.000) 8.269 14.145 ( 0.000 -3.287 0.000) 3.287 14.145 ( 0.000 3.287 0.000) 3.287 14.372 ( 0.000 -0.958 0.000) 0.958 14.372 ( 0.000 0.958 0.000) 0.958 14.687 ( 0.000 -6.560 0.000) 6.560 14.687 ( 0.000 6.560 0.000) 6.560 15.252 ( 0.000 -2.779 0.000) 2.779 15.252 ( 0.000 2.779 0.000) 2.779 15.575 ( 0.000 -2.437 0.000) 2.437 15.575 ( 0.000 2.437 0.000) 2.437 15.893 ( 0.000 -4.629 0.000) 4.629 15.893 ( 0.000 4.629 0.000) 4.629 17.581 ( 0.000 -1.902 0.000) 1.902 17.581 ( 0.000 1.902 0.000) 1.902 17.848 ( 0.000 -7.654 0.000) 7.654 17.848 ( 0.000 7.654 0.000) 7.654 18.009 ( 0.000 -4.976 0.000) 4.976 18.009 ( 0.000 4.976 0.000) 4.976 19.106 ( 0.000 -11.238 0.000) 11.238 19.106 ( 0.000 11.238 0.000) 11.238 19.666 ( 0.000 -3.285 0.000) 3.285 19.666 ( 0.000 3.285 0.000) 3.285 19.804 ( 0.000 -0.050 0.000) 0.050 19.804 ( 0.000 0.050 0.000) 0.050 20.439 ( 0.000 -0.236 0.000) 0.236 20.439 ( 0.000 0.236 0.000) 0.236 20.665 ( 0.000 -10.705 0.000) 10.705 20.665 ( 0.000 10.705 0.000) 10.705 ======================= Grid point 20 (12/45) ======================= q-point: ( 0.11 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 5.848 -7.420 0.000) 9.448 0.676 ( 5.848 7.420 0.000) 9.448 0.924 ( 4.263 -13.872 0.000) 14.512 0.924 ( 4.263 13.872 0.000) 14.512 0.969 ( 3.344 -16.650 0.000) 16.983 0.969 ( 3.344 16.650 0.000) 16.983 1.446 ( 8.413 -2.587 0.000) 8.802 1.446 ( 8.413 2.587 0.000) 8.802 1.550 ( -2.012 -4.808 0.000) 5.212 1.550 ( -2.012 4.808 0.000) 5.212 1.847 ( 1.556 -1.497 0.000) 2.159 1.847 ( 1.556 1.497 0.000) 2.159 1.878 ( -4.581 -2.679 0.000) 5.307 1.878 ( -4.581 2.679 0.000) 5.307 2.031 ( -3.670 -6.653 0.000) 7.598 2.031 ( -3.670 6.653 0.000) 7.598 2.129 ( 1.308 -3.288 0.000) 3.538 2.129 ( 1.308 3.288 0.000) 3.538 2.130 ( -4.013 -1.491 0.000) 4.281 2.130 ( -4.013 1.491 0.000) 4.281 2.445 ( -1.107 -4.996 0.000) 5.117 2.445 ( -1.107 4.996 0.000) 5.117 2.496 ( 7.982 -1.275 0.000) 8.083 2.496 ( 7.982 1.275 0.000) 8.083 2.715 ( 6.263 -6.987 0.000) 9.383 2.715 ( 6.263 6.987 0.000) 9.383 2.740 ( 3.918 -1.658 0.000) 4.254 2.740 ( 3.918 1.658 0.000) 4.254 3.125 ( 0.234 -1.815 0.000) 1.830 3.125 ( 0.234 1.815 0.000) 1.830 3.162 ( 0.329 -4.503 0.000) 4.515 3.162 ( 0.329 4.503 0.000) 4.515 3.389 ( 1.162 -3.557 0.000) 3.742 3.389 ( 1.162 3.557 0.000) 3.742 3.416 ( -2.596 -2.615 0.000) 3.685 3.416 ( -2.596 2.615 0.000) 3.685 3.566 ( -1.005 -1.388 0.000) 1.713 3.566 ( -1.005 1.388 0.000) 1.713 3.693 ( 0.337 -5.248 0.000) 5.259 3.693 ( 0.337 5.248 0.000) 5.259 3.740 ( -2.380 -3.593 0.000) 4.309 3.740 ( -2.380 3.593 0.000) 4.309 3.971 ( 1.537 -3.902 0.000) 4.193 3.971 ( 1.537 3.902 0.000) 4.193 4.156 ( 0.307 -1.989 0.000) 2.012 4.156 ( 0.307 1.989 0.000) 2.012 4.276 ( 2.601 -2.182 0.000) 3.395 4.276 ( 2.601 2.182 0.000) 3.395 4.309 ( 7.446 -4.909 0.000) 8.918 4.309 ( 7.446 4.909 0.000) 8.918 4.469 ( -0.984 -2.172 0.000) 2.384 4.469 ( -0.984 2.172 0.000) 2.384 4.568 ( 5.707 -6.683 0.000) 8.788 4.568 ( 5.707 6.683 0.000) 8.788 4.833 ( -1.226 -2.779 0.000) 3.037 4.833 ( -1.226 2.779 0.000) 3.037 4.902 ( -0.475 -5.572 0.000) 5.592 4.902 ( -0.475 5.572 0.000) 5.592 4.987 ( 1.153 -2.236 0.000) 2.515 4.987 ( 1.153 2.236 0.000) 2.515 5.245 ( -1.736 -2.766 0.000) 3.266 5.245 ( -1.736 2.766 0.000) 3.266 5.289 ( -3.194 -1.777 0.000) 3.655 5.289 ( -3.194 1.777 0.000) 3.655 5.526 ( -2.063 -4.856 0.000) 5.276 5.526 ( -2.063 4.856 0.000) 5.276 5.553 ( -1.395 -3.075 0.000) 3.377 5.553 ( -1.395 3.075 0.000) 3.377 5.683 ( -2.954 -3.254 0.000) 4.395 5.683 ( -2.954 3.254 0.000) 4.395 5.734 ( -5.820 -1.943 0.000) 6.136 5.734 ( -5.820 1.943 0.000) 6.136 6.184 ( -0.832 -10.578 0.000) 10.611 6.184 ( -0.832 10.578 0.000) 10.611 6.419 ( 0.147 -0.466 0.000) 0.488 6.419 ( 0.147 0.466 0.000) 0.488 6.473 ( -2.950 -5.622 0.000) 6.349 6.473 ( -2.950 5.622 0.000) 6.349 6.481 ( -0.266 -1.206 0.000) 1.235 6.481 ( -0.266 1.206 0.000) 1.235 6.819 ( 1.605 -2.542 0.000) 3.006 6.819 ( 1.605 2.542 0.000) 3.006 7.162 ( -6.204 -4.307 0.000) 7.552 7.162 ( -6.204 4.307 0.000) 7.552 7.526 ( -1.592 -1.999 0.000) 2.555 7.526 ( -1.592 1.999 0.000) 2.555 7.731 ( -14.138 -8.372 0.000) 16.431 7.731 ( -14.138 8.372 0.000) 16.431 8.235 ( 1.626 -1.818 0.000) 2.439 8.235 ( 1.626 1.818 0.000) 2.439 8.676 ( 12.004 -3.579 0.000) 12.526 8.676 ( 12.004 3.579 0.000) 12.526 8.707 ( 14.457 -7.281 0.000) 16.187 8.707 ( 14.457 7.281 0.000) 16.187 9.002 ( 12.574 -9.341 0.000) 15.664 9.002 ( 12.574 9.341 0.000) 15.664 9.773 ( -5.711 -1.093 0.000) 5.814 9.773 ( -5.711 1.093 0.000) 5.814 9.930 ( 0.281 -14.672 0.000) 14.675 9.930 ( 0.281 14.672 0.000) 14.675 10.013 ( 1.059 -0.193 0.000) 1.076 10.013 ( 1.059 0.193 0.000) 1.076 10.064 ( 3.616 -0.160 0.000) 3.619 10.064 ( 3.616 0.160 0.000) 3.619 11.252 ( 6.983 -8.097 0.000) 10.693 11.252 ( 6.983 8.097 0.000) 10.693 11.761 ( 15.956 -4.091 0.000) 16.473 11.761 ( 15.956 4.091 0.000) 16.473 12.255 ( 3.889 -0.582 0.000) 3.933 12.255 ( 3.889 0.582 0.000) 3.933 13.037 ( -0.516 -3.540 0.000) 3.577 13.037 ( -0.516 3.540 0.000) 3.577 13.632 ( -0.182 -3.402 0.000) 3.407 13.632 ( -0.182 3.402 0.000) 3.407 13.734 ( -0.778 -8.431 0.000) 8.467 13.734 ( -0.778 8.431 0.000) 8.467 14.119 ( -2.445 -2.638 0.000) 3.597 14.119 ( -2.445 2.638 0.000) 3.597 14.359 ( -1.210 -2.009 0.000) 2.345 14.359 ( -1.210 2.009 0.000) 2.345 14.490 ( -12.479 -5.726 0.000) 13.730 14.490 ( -12.479 5.726 0.000) 13.730 15.378 ( 0.395 -11.504 0.000) 11.511 15.378 ( 0.395 11.504 0.000) 11.511 15.616 ( 6.249 -5.302 0.000) 8.195 15.616 ( 6.249 5.302 0.000) 8.195 15.832 ( -5.663 -4.249 0.000) 7.080 15.832 ( -5.663 4.249 0.000) 7.080 17.510 ( -15.062 -7.970 0.000) 17.041 17.510 ( -15.062 7.970 0.000) 17.041 17.595 ( 1.300 -1.039 0.000) 1.665 17.595 ( 1.300 1.039 0.000) 1.665 18.371 ( 19.087 -8.025 0.000) 20.706 18.371 ( 19.087 8.025 0.000) 20.706 19.097 ( -0.837 -10.626 0.000) 10.659 19.097 ( -0.837 10.626 0.000) 10.659 19.552 ( -9.452 -4.545 0.000) 10.488 19.552 ( -9.452 4.545 0.000) 10.488 19.768 ( -3.384 -0.385 0.000) 3.406 19.768 ( -3.384 0.385 0.000) 3.406 20.443 ( 0.395 -0.364 0.000) 0.537 20.443 ( 0.395 0.364 0.000) 0.537 20.635 ( -2.363 -11.319 0.000) 11.563 20.635 ( -2.363 11.319 0.000) 11.563 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.22 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 5.185 -3.569 0.000) 6.294 0.791 ( 5.185 3.569 0.000) 6.294 1.037 ( 2.817 -12.672 0.000) 12.981 1.037 ( 2.817 12.672 0.000) 12.981 1.056 ( 7.724 -6.458 0.000) 10.068 1.056 ( 7.724 6.458 0.000) 10.068 1.483 ( -4.949 -1.704 0.000) 5.234 1.483 ( -4.949 1.704 0.000) 5.234 1.606 ( 6.110 -2.237 0.000) 6.507 1.606 ( 6.110 2.237 0.000) 6.507 1.758 ( -5.827 -2.850 0.000) 6.486 1.758 ( -5.827 2.850 0.000) 6.486 1.940 ( 5.933 -1.852 0.000) 6.215 1.940 ( 5.933 1.852 0.000) 6.215 1.966 ( -2.726 -1.863 0.000) 3.302 1.966 ( -2.726 1.863 0.000) 3.302 2.087 ( 0.656 -2.054 0.000) 2.156 2.087 ( 0.656 2.054 0.000) 2.156 2.184 ( 3.436 -5.832 0.000) 6.769 2.184 ( 3.436 5.832 0.000) 6.769 2.384 ( -3.534 -6.182 0.000) 7.121 2.384 ( -3.534 6.182 0.000) 7.121 2.638 ( 6.584 -1.023 0.000) 6.663 2.638 ( 6.584 1.023 0.000) 6.663 2.835 ( 4.934 -5.147 0.000) 7.130 2.835 ( 4.934 5.147 0.000) 7.130 2.933 ( 13.727 -5.175 0.000) 14.670 2.933 ( 13.727 5.175 0.000) 14.670 3.102 ( -2.600 -0.752 0.000) 2.706 3.102 ( -2.600 0.752 0.000) 2.706 3.167 ( 0.133 -4.062 0.000) 4.064 3.167 ( 0.133 4.062 0.000) 4.064 3.348 ( -3.846 -1.123 0.000) 4.006 3.348 ( -3.846 1.123 0.000) 4.006 3.414 ( 1.670 -5.112 0.000) 5.378 3.414 ( 1.670 5.112 0.000) 5.378 3.579 ( 2.956 -2.083 0.000) 3.617 3.579 ( 2.956 2.083 0.000) 3.617 3.724 ( 2.580 -5.957 0.000) 6.492 3.724 ( 2.580 5.957 0.000) 6.492 3.728 ( 0.357 -2.363 0.000) 2.390 3.728 ( 0.357 2.363 0.000) 2.390 3.987 ( -0.390 -4.346 0.000) 4.364 3.987 ( -0.390 4.346 0.000) 4.364 4.191 ( 3.392 -3.045 0.000) 4.558 4.191 ( 3.392 3.045 0.000) 4.558 4.325 ( 1.742 -2.535 0.000) 3.076 4.325 ( 1.742 2.535 0.000) 3.076 4.442 ( 5.326 -6.877 0.000) 8.698 4.442 ( 5.326 6.877 0.000) 8.698 4.472 ( 2.008 -1.514 0.000) 2.515 4.472 ( 2.008 1.514 0.000) 2.515 4.666 ( 2.948 -5.896 0.000) 6.592 4.666 ( 2.948 5.896 0.000) 6.592 4.806 ( -1.427 -3.351 0.000) 3.642 4.806 ( -1.427 3.351 0.000) 3.642 4.883 ( -1.516 -5.712 0.000) 5.910 4.883 ( -1.516 5.712 0.000) 5.910 4.998 ( -0.778 -1.660 0.000) 1.833 4.998 ( -0.778 1.660 0.000) 1.833 5.184 ( -4.349 -4.587 0.000) 6.321 5.184 ( -4.349 4.587 0.000) 6.321 5.208 ( -4.205 -2.353 0.000) 4.819 5.208 ( -4.205 2.353 0.000) 4.819 5.462 ( -4.269 -2.521 0.000) 4.958 5.462 ( -4.269 2.521 0.000) 4.958 5.513 ( -2.497 -1.139 0.000) 2.744 5.513 ( -2.497 1.139 0.000) 2.744 5.607 ( -4.377 -2.019 0.000) 4.820 5.607 ( -4.377 2.019 0.000) 4.820 5.623 ( -4.176 -2.020 0.000) 4.639 5.623 ( -4.176 2.020 0.000) 4.639 6.181 ( 1.155 -8.575 0.000) 8.653 6.181 ( 1.155 8.575 0.000) 8.653 6.403 ( -2.518 -1.553 0.000) 2.958 6.403 ( -2.518 1.553 0.000) 2.958 6.475 ( 0.291 -1.540 0.000) 1.567 6.475 ( 0.291 1.540 0.000) 1.567 6.477 ( 1.741 -2.679 0.000) 3.195 6.477 ( 1.741 2.679 0.000) 3.195 6.810 ( -1.504 -2.508 0.000) 2.924 6.810 ( -1.504 2.508 0.000) 2.924 7.005 ( -8.055 -2.145 0.000) 8.336 7.005 ( -8.055 2.145 0.000) 8.336 7.514 ( 0.124 -1.494 0.000) 1.499 7.514 ( 0.124 1.494 0.000) 1.499 7.521 ( -6.450 -4.703 0.000) 7.982 7.521 ( -6.450 4.703 0.000) 7.982 8.264 ( 2.213 -3.165 0.000) 3.862 8.264 ( 2.213 3.165 0.000) 3.862 8.756 ( -3.983 -3.203 0.000) 5.111 8.756 ( -3.983 3.203 0.000) 5.111 8.948 ( 7.599 -7.898 0.000) 10.960 8.948 ( 7.599 7.898 0.000) 10.960 9.219 ( 4.896 -4.943 0.000) 6.957 9.219 ( 4.896 4.943 0.000) 6.957 9.674 ( 0.254 -0.741 0.000) 0.783 9.674 ( 0.254 0.741 0.000) 0.783 10.007 ( -0.073 -2.453 0.000) 2.454 10.007 ( -0.073 2.453 0.000) 2.454 10.028 ( 7.542 -20.563 0.000) 21.902 10.028 ( 7.542 20.563 0.000) 21.902 10.190 ( 6.906 -3.734 0.000) 7.850 10.190 ( 6.906 3.734 0.000) 7.850 11.468 ( 13.865 -5.055 0.000) 14.758 11.468 ( 13.865 5.055 0.000) 14.758 12.135 ( 19.889 -4.561 0.000) 20.406 12.135 ( 19.889 4.561 0.000) 20.406 12.351 ( 4.806 -0.861 0.000) 4.883 12.351 ( 4.806 0.861 0.000) 4.883 13.025 ( -0.423 -3.503 0.000) 3.528 13.025 ( -0.423 3.503 0.000) 3.528 13.624 ( -0.686 -3.236 0.000) 3.308 13.624 ( -0.686 3.236 0.000) 3.308 13.710 ( -1.635 -8.868 0.000) 9.017 13.710 ( -1.635 8.868 0.000) 9.017 14.059 ( -3.106 -1.498 0.000) 3.449 14.059 ( -3.106 1.498 0.000) 3.449 14.285 ( -7.851 -6.914 0.000) 10.461 14.285 ( -7.851 6.914 0.000) 10.461 14.328 ( -1.669 -3.225 0.000) 3.632 14.328 ( -1.669 3.225 0.000) 3.632 15.216 ( -14.039 -10.563 0.000) 17.569 15.216 ( -14.039 10.563 0.000) 17.569 15.681 ( -1.872 -10.845 0.000) 11.005 15.681 ( -1.872 10.845 0.000) 11.005 15.693 ( -7.326 -3.130 0.000) 7.966 15.693 ( -7.326 3.130 0.000) 7.966 17.371 ( 0.726 -11.114 0.000) 11.138 17.371 ( 0.726 11.114 0.000) 11.138 17.626 ( 1.537 -1.119 0.000) 1.901 17.626 ( 1.537 1.119 0.000) 1.901 18.700 ( 13.381 -5.409 0.000) 14.433 18.700 ( 13.381 5.409 0.000) 14.433 19.074 ( -1.441 -8.629 0.000) 8.748 19.074 ( -1.441 8.629 0.000) 8.748 19.369 ( -7.276 -5.950 0.000) 9.399 19.369 ( -7.276 5.950 0.000) 9.399 19.677 ( -5.345 -1.334 0.000) 5.509 19.677 ( -5.345 1.334 0.000) 5.509 20.454 ( 0.676 -0.499 0.000) 0.840 20.454 ( 0.676 0.499 0.000) 0.840 20.588 ( -2.079 -9.370 0.000) 9.598 20.588 ( -2.079 9.370 0.000) 9.598 ======================= Grid point 24 (14/45) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 4.152 -1.250 0.000) 4.336 0.885 ( 4.152 1.250 0.000) 4.336 1.063 ( -0.514 -8.217 0.000) 8.233 1.063 ( -0.514 8.217 0.000) 8.233 1.191 ( 5.257 -3.415 0.000) 6.269 1.191 ( 5.257 3.415 0.000) 6.269 1.372 ( -4.884 -3.047 0.000) 5.757 1.372 ( -4.884 3.047 0.000) 5.757 1.670 ( -2.812 -2.422 0.000) 3.711 1.670 ( -2.812 2.422 0.000) 3.711 1.692 ( 2.422 -3.184 0.000) 4.000 1.692 ( 2.422 3.184 0.000) 4.000 1.918 ( -2.289 -2.173 0.000) 3.156 1.918 ( -2.289 2.173 0.000) 3.156 1.957 ( -3.836 -2.284 0.000) 4.464 1.957 ( -3.836 2.284 0.000) 4.464 2.155 ( 3.630 -3.584 0.000) 5.102 2.155 ( 3.630 3.584 0.000) 5.102 2.245 ( 2.321 -4.506 0.000) 5.069 2.245 ( 2.321 4.506 0.000) 5.069 2.400 ( 6.593 -5.198 0.000) 8.396 2.400 ( 6.593 5.198 0.000) 8.396 2.784 ( 7.722 -0.201 0.000) 7.725 2.784 ( 7.722 0.201 0.000) 7.725 2.936 ( 5.110 -5.793 0.000) 7.725 2.936 ( 5.110 5.793 0.000) 7.725 2.980 ( -7.025 -3.667 0.000) 7.924 2.980 ( -7.025 3.667 0.000) 7.924 3.161 ( -1.053 -4.369 0.000) 4.494 3.161 ( -1.053 4.369 0.000) 4.494 3.210 ( 5.554 -6.508 0.000) 8.556 3.210 ( 5.554 6.508 0.000) 8.556 3.304 ( 4.245 -4.455 0.000) 6.153 3.304 ( 4.245 4.455 0.000) 6.153 3.473 ( 4.263 -5.494 0.000) 6.954 3.473 ( 4.263 5.494 0.000) 6.954 3.651 ( 1.970 -5.963 0.000) 6.280 3.651 ( 1.970 5.963 0.000) 6.280 3.763 ( 4.608 -2.339 0.000) 5.168 3.763 ( 4.608 2.339 0.000) 5.168 3.766 ( 0.695 -6.352 0.000) 6.390 3.766 ( 0.695 6.352 0.000) 6.390 3.963 ( -1.329 -2.858 0.000) 3.152 3.963 ( -1.329 2.858 0.000) 3.152 4.291 ( 6.200 -3.007 0.000) 6.891 4.291 ( 6.200 3.007 0.000) 6.891 4.357 ( 2.049 -2.225 0.000) 3.025 4.357 ( 2.049 2.225 0.000) 3.025 4.525 ( 2.946 -7.752 0.000) 8.293 4.525 ( 2.946 7.752 0.000) 8.293 4.540 ( 3.788 -1.974 0.000) 4.271 4.540 ( 3.788 1.974 0.000) 4.271 4.668 ( -2.107 -3.200 0.000) 3.831 4.668 ( -2.107 3.200 0.000) 3.831 4.756 ( -4.319 -3.599 0.000) 5.621 4.756 ( -4.319 3.599 0.000) 5.621 4.855 ( -0.716 -5.708 0.000) 5.753 4.855 ( -0.716 5.708 0.000) 5.753 4.931 ( -5.779 -0.502 0.000) 5.800 4.931 ( -5.779 0.502 0.000) 5.800 5.080 ( -5.227 -4.284 0.000) 6.758 5.080 ( -5.227 4.284 0.000) 6.758 5.142 ( -2.355 -3.095 0.000) 3.889 5.142 ( -2.355 3.095 0.000) 3.889 5.373 ( -3.941 -3.142 0.000) 5.040 5.373 ( -3.941 3.142 0.000) 5.040 5.446 ( -4.485 -1.726 0.000) 4.806 5.446 ( -4.485 1.726 0.000) 4.806 5.528 ( -2.492 -2.655 0.000) 3.641 5.528 ( -2.492 2.655 0.000) 3.641 5.569 ( -1.677 -3.447 0.000) 3.833 5.569 ( -1.677 3.447 0.000) 3.833 6.217 ( 1.775 -4.844 0.000) 5.159 6.217 ( 1.775 4.844 0.000) 5.159 6.323 ( -4.344 -1.982 0.000) 4.775 6.323 ( -4.344 1.982 0.000) 4.775 6.502 ( 1.902 -1.367 0.000) 2.342 6.502 ( 1.902 1.367 0.000) 2.342 6.511 ( 1.429 -3.826 0.000) 4.084 6.511 ( 1.429 3.826 0.000) 4.084 6.788 ( -0.283 -1.197 0.000) 1.230 6.788 ( -0.283 1.197 0.000) 1.230 6.879 ( -4.198 -3.340 0.000) 5.364 6.879 ( -4.198 3.340 0.000) 5.364 7.447 ( -1.591 -0.365 0.000) 1.632 7.447 ( -1.591 0.365 0.000) 1.632 7.512 ( -0.773 -0.336 0.000) 0.843 7.512 ( -0.773 0.336 0.000) 0.843 8.348 ( 6.498 -3.103 0.000) 7.201 8.348 ( 6.498 3.103 0.000) 7.201 8.653 ( -3.312 -1.835 0.000) 3.787 8.653 ( -3.312 1.835 0.000) 3.787 8.985 ( -3.644 -6.269 0.000) 7.251 8.985 ( -3.644 6.269 0.000) 7.251 9.097 ( -12.974 -3.727 0.000) 13.499 9.097 ( -12.974 3.727 0.000) 13.499 9.844 ( 11.705 -3.970 0.000) 12.360 9.844 ( 11.705 3.970 0.000) 12.360 10.027 ( 1.840 -3.538 0.000) 3.988 10.027 ( 1.840 3.538 0.000) 3.988 10.167 ( 5.941 -16.488 0.000) 17.526 10.167 ( 5.941 16.488 0.000) 17.526 10.304 ( 3.881 -5.584 0.000) 6.800 10.304 ( 3.881 5.584 0.000) 6.800 11.776 ( 15.820 -1.679 0.000) 15.909 11.776 ( 15.820 1.679 0.000) 15.909 12.403 ( -0.744 -0.950 0.000) 1.207 12.403 ( -0.744 0.950 0.000) 1.207 12.530 ( 18.575 -3.992 0.000) 19.000 12.530 ( 18.575 3.992 0.000) 19.000 13.033 ( 1.173 -3.286 0.000) 3.490 13.033 ( 1.173 3.287 0.000) 3.490 13.600 ( -1.594 -3.639 0.000) 3.973 13.600 ( -1.594 3.639 0.000) 3.973 13.669 ( -2.350 -9.254 0.000) 9.547 13.669 ( -2.350 9.254 0.000) 9.547 14.013 ( -0.986 -1.278 0.000) 1.614 14.013 ( -0.986 1.278 0.000) 1.614 14.161 ( -4.704 -4.779 0.000) 6.706 14.161 ( -4.704 4.779 0.000) 6.706 14.304 ( -0.245 -4.798 0.000) 4.804 14.304 ( -0.245 4.798 0.000) 4.804 14.872 ( -18.509 -13.586 0.000) 22.960 14.872 ( -18.509 13.586 0.000) 22.960 15.564 ( -4.891 -1.614 0.000) 5.151 15.564 ( -4.891 1.614 0.000) 5.151 15.598 ( -4.707 -5.141 0.000) 6.970 15.598 ( -4.707 5.141 0.000) 6.970 17.457 ( 5.940 -12.252 0.000) 13.616 17.457 ( 5.940 12.252 0.000) 13.616 17.648 ( 0.364 -3.857 0.000) 3.875 17.648 ( 0.364 3.857 0.000) 3.875 18.907 ( 7.052 -0.369 0.000) 7.061 18.907 ( 7.052 0.369 0.000) 7.061 19.043 ( -1.432 -5.105 0.000) 5.302 19.043 ( -1.432 5.105 0.000) 5.302 19.286 ( -0.745 -1.520 0.000) 1.693 19.286 ( -0.745 1.520 0.000) 1.693 19.561 ( -5.989 -2.705 0.000) 6.571 19.561 ( -5.989 2.705 0.000) 6.571 20.470 ( 0.994 -1.083 0.000) 1.470 20.470 ( 0.994 1.083 0.000) 1.470 20.552 ( -1.616 -6.516 0.000) 6.714 20.552 ( -1.616 6.516 0.000) 6.714 ======================= Grid point 26 (15/45) ======================= q-point: ( 0.44 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 3.385 -2.152 0.000) 4.011 0.960 ( 3.385 2.152 0.000) 4.011 1.024 ( -2.884 -4.848 0.000) 5.640 1.024 ( -2.884 4.848 0.000) 5.640 1.270 ( 2.740 -2.123 0.000) 3.466 1.270 ( 2.740 2.123 0.000) 3.466 1.310 ( -1.724 -2.579 0.000) 3.102 1.310 ( -1.724 2.579 0.000) 3.102 1.648 ( 0.832 -2.776 0.000) 2.898 1.648 ( 0.832 2.776 0.000) 2.898 1.694 ( -2.315 -1.622 0.000) 2.827 1.694 ( -2.315 1.622 0.000) 2.827 1.870 ( -2.418 -1.809 0.000) 3.020 1.870 ( -2.418 1.809 0.000) 3.020 1.874 ( -1.835 -2.607 0.000) 3.188 1.874 ( -1.835 2.607 0.000) 3.188 2.227 ( 3.297 -3.275 0.000) 4.647 2.227 ( 3.297 3.275 0.000) 4.647 2.267 ( -0.386 -2.922 0.000) 2.948 2.267 ( -0.386 2.922 0.000) 2.948 2.582 ( 10.068 -7.205 0.000) 12.380 2.582 ( 10.068 7.205 0.000) 12.380 2.785 ( -9.427 -6.594 0.000) 11.505 2.785 ( -9.427 6.594 0.000) 11.505 2.956 ( 6.318 -1.851 0.000) 6.583 2.956 ( 6.318 1.851 0.000) 6.583 3.023 ( 1.808 -3.466 0.000) 3.909 3.023 ( 1.808 3.466 0.000) 3.909 3.129 ( -0.788 -2.537 0.000) 2.657 3.129 ( -0.788 2.537 0.000) 2.657 3.175 ( -3.612 -1.184 0.000) 3.801 3.175 ( -3.612 1.184 0.000) 3.801 3.481 ( 7.250 -4.177 0.000) 8.367 3.481 ( 7.250 4.177 0.000) 8.367 3.549 ( 1.132 -4.825 0.000) 4.956 3.549 ( 1.132 4.825 0.000) 4.956 3.668 ( 1.997 -11.088 0.000) 11.267 3.668 ( 1.997 11.088 0.000) 11.267 3.737 ( -3.242 -8.008 0.000) 8.639 3.737 ( -3.242 8.008 0.000) 8.639 3.883 ( 5.259 -1.422 0.000) 5.448 3.883 ( 5.259 1.422 0.000) 5.448 3.944 ( -1.158 -1.207 0.000) 1.673 3.944 ( -1.158 1.207 0.000) 1.673 4.417 ( 3.820 -1.508 0.000) 4.107 4.417 ( 3.820 1.508 0.000) 4.107 4.423 ( 6.138 -3.042 0.000) 6.851 4.423 ( 6.138 3.042 0.000) 6.851 4.528 ( -2.757 -5.084 0.000) 5.784 4.528 ( -2.757 5.084 0.000) 5.784 4.575 ( -3.174 -2.790 0.000) 4.226 4.575 ( -3.174 2.790 0.000) 4.226 4.664 ( 2.588 -6.163 0.000) 6.684 4.664 ( 2.588 6.163 0.000) 6.684 4.667 ( -0.746 -0.314 0.000) 0.809 4.667 ( -0.746 0.314 0.000) 0.809 4.803 ( -5.014 -1.442 0.000) 5.217 4.803 ( -5.014 1.442 0.000) 5.217 4.820 ( -3.837 -4.492 0.000) 5.907 4.820 ( -3.837 4.492 0.000) 5.907 5.028 ( 1.265 -2.779 0.000) 3.053 5.028 ( 1.265 2.779 0.000) 3.053 5.090 ( -3.298 -3.145 0.000) 4.557 5.090 ( -3.298 3.145 0.000) 4.557 5.323 ( -0.605 -2.391 0.000) 2.467 5.323 ( -0.605 2.391 0.000) 2.467 5.354 ( -3.596 -2.137 0.000) 4.183 5.354 ( -3.596 2.137 0.000) 4.183 5.513 ( 0.613 -3.376 0.000) 3.431 5.513 ( 0.613 3.376 0.000) 3.431 5.538 ( -1.535 -3.914 0.000) 4.204 5.538 ( -1.535 3.914 0.000) 4.204 6.240 ( 0.667 -3.080 0.000) 3.151 6.240 ( 0.667 3.080 0.000) 3.151 6.260 ( -1.760 -2.501 0.000) 3.058 6.260 ( -1.760 2.501 0.000) 3.058 6.533 ( 0.859 -2.398 0.000) 2.548 6.533 ( 0.859 2.398 0.000) 2.548 6.533 ( 0.691 -3.909 0.000) 3.970 6.533 ( 0.691 3.909 0.000) 3.970 6.798 ( 1.021 -1.604 0.000) 1.902 6.798 ( 1.021 1.604 0.000) 1.902 6.824 ( -1.686 -2.844 0.000) 3.306 6.824 ( -1.686 2.844 0.000) 3.306 7.442 ( 0.948 -2.316 0.000) 2.502 7.442 ( 0.948 2.316 0.000) 2.502 7.478 ( -2.265 -2.284 0.000) 3.217 7.478 ( -2.265 2.284 0.000) 3.217 8.529 ( 11.245 -2.511 0.000) 11.522 8.529 ( 11.245 2.511 0.000) 11.522 8.670 ( 4.042 -1.915 0.000) 4.473 8.670 ( 4.042 1.915 0.000) 4.473 8.814 ( -13.109 -2.736 0.000) 13.391 8.814 ( -13.109 2.736 0.000) 13.391 8.845 ( -8.638 -4.033 0.000) 9.533 8.845 ( -8.638 4.033 0.000) 9.533 10.020 ( 4.983 -5.821 0.000) 7.663 10.020 ( 4.983 5.821 0.000) 7.663 10.058 ( 0.516 -5.152 0.000) 5.178 10.058 ( 0.516 5.152 0.000) 5.178 10.273 ( 4.567 -11.496 0.000) 12.370 10.273 ( 4.567 11.496 0.000) 12.370 10.334 ( -0.983 -7.756 0.000) 7.818 10.334 ( -0.983 7.756 0.000) 7.818 12.078 ( 13.549 -0.517 0.000) 13.559 12.078 ( 13.549 0.517 0.000) 13.559 12.305 ( -8.572 -0.854 0.000) 8.615 12.305 ( -8.572 0.854 0.000) 8.615 12.857 ( 13.125 -3.551 0.000) 13.597 12.857 ( 13.125 3.551 0.000) 13.597 13.028 ( -3.474 -3.197 0.000) 4.722 13.028 ( -3.474 3.197 0.000) 4.722 13.580 ( 0.360 -6.140 0.000) 6.151 13.580 ( 0.360 6.140 0.000) 6.151 13.617 ( -2.671 -8.789 0.000) 9.185 13.617 ( -2.671 8.789 0.000) 9.185 14.026 ( 2.090 -0.950 0.000) 2.295 14.026 ( 2.090 0.950 0.000) 2.295 14.083 ( -3.310 -1.854 0.000) 3.793 14.083 ( -3.310 1.854 0.000) 3.793 14.344 ( 5.032 -8.849 0.000) 10.180 14.344 ( 5.032 8.849 0.000) 10.180 14.533 ( -13.780 -13.359 0.000) 19.193 14.533 ( -13.780 13.359 0.000) 19.193 15.505 ( -0.957 -0.174 0.000) 0.973 15.505 ( -0.957 0.174 0.000) 0.973 15.522 ( -2.516 -1.703 0.000) 3.038 15.522 ( -2.516 1.703 0.000) 3.038 17.567 ( 4.548 -10.060 0.000) 11.040 17.567 ( 4.548 10.060 0.000) 11.040 17.633 ( -1.940 -6.920 0.000) 7.187 17.633 ( -1.940 6.920 0.000) 7.187 18.992 ( 2.045 -2.832 0.000) 3.493 18.992 ( 2.045 2.832 0.000) 3.493 19.019 ( -1.073 -0.888 0.000) 1.393 19.019 ( -1.073 0.888 0.000) 1.393 19.331 ( 4.527 -4.280 0.000) 6.230 19.331 ( 4.527 4.280 0.000) 6.230 19.440 ( -5.918 -4.142 0.000) 7.224 19.440 ( -5.918 4.142 0.000) 7.224 20.494 ( 1.286 -2.307 0.000) 2.641 20.494 ( 1.286 2.307 0.000) 2.641 20.521 ( -1.434 -4.124 0.000) 4.366 20.521 ( -1.434 4.124 0.000) 4.366 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 0.000 0.000 15.672) 15.672 0.476 ( 0.000 0.000 21.022) 21.022 0.652 ( 0.000 0.000 27.574) 27.574 0.972 ( 0.000 0.000 8.621) 8.621 0.978 ( 0.000 0.000 -17.714) 17.714 1.000 ( 0.000 0.000 -15.803) 15.803 1.105 ( 0.000 0.000 -17.712) 17.712 1.306 ( 0.000 0.000 -11.657) 11.657 1.427 ( 0.000 0.000 -6.411) 6.411 1.720 ( 0.000 0.000 -7.368) 7.368 1.852 ( 0.000 0.000 1.740) 1.740 1.912 ( 0.000 0.000 6.442) 6.442 1.942 ( 0.000 0.000 0.269) 0.269 1.957 ( 0.000 0.000 -5.333) 5.333 2.051 ( 0.000 0.000 5.521) 5.521 2.109 ( 0.000 0.000 2.493) 2.493 2.186 ( 0.000 0.000 7.665) 7.665 2.228 ( 0.000 0.000 -1.942) 1.942 2.268 ( 0.000 0.000 1.430) 1.430 2.285 ( 0.000 0.000 -1.361) 1.361 2.313 ( 0.000 0.000 3.811) 3.811 2.395 ( 0.000 0.000 -1.974) 1.974 2.417 ( 0.000 0.000 0.437) 0.437 2.473 ( 0.000 0.000 -6.681) 6.681 2.517 ( 0.000 0.000 6.311) 6.311 2.668 ( 0.000 0.000 4.933) 4.933 2.811 ( 0.000 0.000 11.368) 11.368 2.921 ( 0.000 0.000 2.877) 2.877 3.094 ( 0.000 0.000 -6.770) 6.770 3.147 ( 0.000 0.000 3.965) 3.965 3.212 ( 0.000 0.000 6.834) 6.834 3.221 ( 0.000 0.000 -5.021) 5.021 3.301 ( 0.000 0.000 -2.393) 2.393 3.353 ( 0.000 0.000 -6.727) 6.727 3.409 ( 0.000 0.000 -6.341) 6.341 3.465 ( 0.000 0.000 -1.383) 1.383 3.535 ( 0.000 0.000 3.950) 3.950 3.547 ( 0.000 0.000 -1.195) 1.195 3.579 ( 0.000 0.000 5.639) 5.639 3.812 ( 0.000 0.000 -3.267) 3.267 3.818 ( 0.000 0.000 2.510) 2.510 3.868 ( 0.000 0.000 2.700) 2.700 3.901 ( 0.000 0.000 9.786) 9.786 3.966 ( 0.000 0.000 -3.594) 3.594 4.076 ( 0.000 0.000 -0.418) 0.418 4.121 ( 0.000 0.000 -3.285) 3.285 4.129 ( 0.000 0.000 -3.254) 3.254 4.180 ( 0.000 0.000 -2.876) 2.876 4.326 ( 0.000 0.000 -1.013) 1.013 4.345 ( 0.000 0.000 0.980) 0.980 4.345 ( 0.000 0.000 -1.805) 1.805 4.470 ( 0.000 0.000 3.380) 3.380 4.622 ( 0.000 0.000 -3.278) 3.278 4.661 ( 0.000 0.000 4.958) 4.958 4.726 ( 0.000 0.000 5.390) 5.390 4.933 ( 0.000 0.000 -8.708) 8.708 4.940 ( 0.000 0.000 1.053) 1.053 4.967 ( 0.000 0.000 -3.365) 3.365 4.990 ( 0.000 0.000 -4.541) 4.541 5.078 ( 0.000 0.000 7.835) 7.835 5.101 ( 0.000 0.000 -4.711) 4.711 5.162 ( 0.000 0.000 7.553) 7.553 5.190 ( 0.000 0.000 -0.465) 0.465 5.367 ( 0.000 0.000 3.301) 3.301 5.421 ( 0.000 0.000 -2.144) 2.144 5.512 ( 0.000 0.000 -4.425) 4.425 5.513 ( 0.000 0.000 4.062) 4.062 5.560 ( 0.000 0.000 -2.499) 2.499 5.632 ( 0.000 0.000 -2.946) 2.946 5.792 ( 0.000 0.000 -9.861) 9.861 5.828 ( 0.000 0.000 3.827) 3.827 5.938 ( 0.000 0.000 3.064) 3.064 6.270 ( 0.000 0.000 5.729) 5.729 6.277 ( 0.000 0.000 5.339) 5.339 6.359 ( 0.000 0.000 -0.844) 0.844 6.402 ( 0.000 0.000 -4.010) 4.010 6.490 ( 0.000 0.000 -0.403) 0.403 6.505 ( 0.000 0.000 2.428) 2.428 6.557 ( 0.000 0.000 -1.076) 1.076 6.593 ( 0.000 0.000 -4.710) 4.710 6.807 ( 0.000 0.000 5.444) 5.444 6.862 ( 0.000 0.000 8.241) 8.241 7.021 ( 0.000 0.000 -2.826) 2.826 7.367 ( 0.000 0.000 -14.526) 14.526 7.606 ( 0.000 0.000 8.286) 8.286 7.769 ( 0.000 0.000 0.088) 0.088 7.771 ( 0.000 0.000 1.735) 1.735 7.896 ( 0.000 0.000 -2.331) 2.331 8.206 ( 0.000 0.000 2.979) 2.979 8.380 ( 0.000 0.000 0.508) 0.508 8.404 ( 0.000 0.000 0.354) 0.354 8.444 ( 0.000 0.000 -5.593) 5.593 8.583 ( 0.000 0.000 0.589) 0.589 8.678 ( 0.000 0.000 5.042) 5.042 8.754 ( 0.000 0.000 6.811) 6.811 8.757 ( 0.000 0.000 -4.593) 4.593 9.452 ( 0.000 0.000 7.073) 7.073 9.776 ( 0.000 0.000 -1.976) 1.976 9.824 ( 0.000 0.000 -1.224) 1.224 9.850 ( 0.000 0.000 -4.618) 4.618 9.995 ( 0.000 0.000 1.108) 1.108 10.014 ( 0.000 0.000 0.672) 0.672 10.076 ( 0.000 0.000 -1.992) 1.992 10.245 ( 0.000 0.000 -11.499) 11.499 11.007 ( 0.000 0.000 6.206) 6.206 11.391 ( 0.000 0.000 -9.401) 9.401 11.512 ( 0.000 0.000 2.343) 2.343 11.527 ( 0.000 0.000 -0.489) 0.489 12.532 ( 0.000 0.000 21.652) 21.652 13.000 ( 0.000 0.000 2.941) 2.941 13.080 ( 0.000 0.000 -0.816) 0.816 13.105 ( 0.000 0.000 -3.886) 3.886 13.521 ( 0.000 0.000 3.148) 3.148 13.685 ( 0.000 0.000 -2.760) 2.760 13.818 ( 0.000 0.000 2.480) 2.480 13.917 ( 0.000 0.000 -1.214) 1.214 14.095 ( 0.000 0.000 2.994) 2.994 14.201 ( 0.000 0.000 -4.320) 4.320 14.235 ( 0.000 0.000 -4.287) 4.287 14.288 ( 0.000 0.000 -4.514) 4.514 14.683 ( 0.000 0.000 9.764) 9.764 15.222 ( 0.000 0.000 -1.014) 1.014 15.323 ( 0.000 0.000 9.860) 9.860 15.467 ( 0.000 0.000 3.419) 3.419 15.673 ( 0.000 0.000 4.418) 4.418 15.701 ( 0.000 0.000 -3.462) 3.462 16.049 ( 0.000 0.000 3.968) 3.968 16.856 ( 0.000 0.000 -29.170) 29.170 17.253 ( 0.000 0.000 -18.903) 18.903 17.282 ( 0.000 0.000 -18.662) 18.662 17.428 ( 0.000 0.000 0.466) 0.466 17.477 ( 0.000 0.000 -1.989) 1.989 18.303 ( 0.000 0.000 22.877) 22.877 18.396 ( 0.000 0.000 24.080) 24.080 18.975 ( 0.000 0.000 -7.832) 7.832 19.035 ( 0.000 0.000 7.678) 7.678 19.522 ( 0.000 0.000 -3.559) 3.559 19.651 ( 0.000 0.000 4.784) 4.784 19.723 ( 0.000 0.000 -3.220) 3.220 19.910 ( 0.000 0.000 -5.354) 5.354 20.288 ( 0.000 0.000 4.129) 4.129 20.463 ( 0.000 0.000 -2.779) 2.779 20.544 ( 0.000 0.000 6.678) 6.678 20.841 ( 0.000 0.000 -4.659) 4.659 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 10.645 0.000 8.588) 13.678 0.536 ( 5.936 0.000 15.027) 16.157 0.776 ( 11.001 0.000 16.585) 19.902 0.869 ( 0.691 0.000 2.652) 2.741 0.996 ( 0.693 0.000 -13.304) 13.322 1.065 ( 1.665 0.000 -18.129) 18.205 1.280 ( 10.386 0.000 -10.930) 15.078 1.340 ( 3.117 0.000 -12.844) 13.217 1.487 ( 6.918 0.000 -7.558) 10.246 1.652 ( -4.040 0.000 -5.480) 6.809 1.834 ( -6.447 0.000 2.214) 6.817 1.859 ( -0.009 0.000 4.071) 4.071 1.909 ( -4.207 0.000 -4.158) 5.915 1.958 ( 0.534 0.000 5.549) 5.575 2.010 ( -3.964 0.000 4.634) 6.099 2.077 ( 0.346 0.000 5.499) 5.510 2.120 ( -4.627 0.000 -2.061) 5.065 2.174 ( -0.248 0.000 1.996) 2.011 2.284 ( 2.561 0.000 5.049) 5.662 2.303 ( -6.090 0.000 1.768) 6.341 2.374 ( 3.895 0.000 0.604) 3.942 2.390 ( -1.082 0.000 -2.256) 2.502 2.483 ( 8.804 0.000 -1.263) 8.894 2.536 ( 6.165 0.000 -1.934) 6.462 2.620 ( 8.402 0.000 9.079) 12.370 2.668 ( -0.120 0.000 3.931) 3.933 2.822 ( 3.242 0.000 8.822) 9.399 2.949 ( 2.396 0.000 3.406) 4.164 3.084 ( -1.068 0.000 -5.964) 6.059 3.172 ( -1.824 0.000 -5.550) 5.842 3.174 ( 1.521 0.000 2.452) 2.885 3.244 ( -1.489 0.000 7.084) 7.239 3.313 ( -2.647 0.000 -1.971) 3.300 3.337 ( 3.305 0.000 -5.789) 6.666 3.397 ( -1.201 0.000 -3.506) 3.706 3.463 ( 1.032 0.000 0.957) 1.408 3.524 ( 1.527 0.000 2.132) 2.623 3.566 ( 0.279 0.000 -0.473) 0.549 3.593 ( 1.204 0.000 -0.825) 1.459 3.734 ( -3.426 0.000 1.984) 3.959 3.792 ( -5.931 0.000 6.709) 8.955 3.869 ( 1.405 0.000 -6.693) 6.839 3.885 ( 2.615 0.000 5.977) 6.524 4.021 ( -0.926 0.000 -1.349) 1.637 4.058 ( 3.332 0.000 -5.172) 6.152 4.126 ( 3.455 0.000 -3.487) 4.909 4.190 ( 1.561 0.000 -1.647) 2.270 4.268 ( 5.658 0.000 -0.189) 5.662 4.313 ( 1.970 0.000 -2.091) 2.873 4.361 ( 0.459 0.000 -1.595) 1.660 4.467 ( 6.803 0.000 1.054) 6.885 4.516 ( 3.087 0.000 5.323) 6.154 4.608 ( 0.641 0.000 1.755) 1.868 4.685 ( -2.994 0.000 4.866) 5.714 4.737 ( 5.782 0.000 -1.851) 6.071 4.872 ( -4.865 0.000 -3.416) 5.945 4.921 ( -0.928 0.000 -1.734) 1.967 4.952 ( -2.040 0.000 -5.665) 6.021 5.016 ( 2.312 0.000 -0.810) 2.449 5.079 ( 0.059 0.000 6.562) 6.562 5.093 ( -0.489 0.000 1.009) 1.121 5.169 ( 0.075 0.000 4.262) 4.263 5.197 ( 0.583 0.000 -2.321) 2.393 5.332 ( -4.075 0.000 0.394) 4.094 5.399 ( -1.186 0.000 0.142) 1.194 5.483 ( -2.013 0.000 -3.002) 3.615 5.500 ( -1.193 0.000 3.218) 3.432 5.531 ( -2.249 0.000 -3.100) 3.830 5.641 ( 0.372 0.000 -1.572) 1.616 5.711 ( -6.908 0.000 -4.454) 8.220 5.768 ( -4.905 0.000 4.308) 6.528 5.863 ( -6.862 0.000 3.543) 7.723 6.152 ( -6.624 0.000 17.637) 18.840 6.307 ( 2.042 0.000 0.857) 2.214 6.383 ( -1.160 0.000 -3.349) 3.544 6.388 ( 2.294 0.000 2.086) 3.101 6.472 ( -1.285 0.000 0.656) 1.443 6.511 ( -0.108 0.000 2.332) 2.335 6.523 ( 1.389 0.000 0.943) 1.679 6.569 ( -2.537 0.000 -3.173) 4.062 6.808 ( 0.158 0.000 5.128) 5.131 6.873 ( 0.626 0.000 0.811) 1.024 7.046 ( 1.368 0.000 -2.662) 2.993 7.189 ( -14.640 0.000 -8.555) 16.956 7.522 ( -6.060 0.000 2.729) 6.646 7.539 ( -10.804 0.000 4.110) 11.560 7.576 ( -6.420 0.000 -0.876) 6.480 7.929 ( -18.030 0.000 -6.132) 19.044 8.254 ( 14.492 0.000 -1.675) 14.589 8.282 ( 4.568 0.000 2.420) 5.169 8.454 ( -3.378 0.000 4.885) 5.939 8.675 ( 6.108 0.000 0.970) 6.185 8.775 ( 19.059 0.000 7.615) 20.524 8.803 ( 10.005 0.000 1.024) 10.057 8.910 ( 18.372 0.000 3.996) 18.802 9.298 ( 21.581 0.000 -21.085) 30.172 9.442 ( 0.609 0.000 8.039) 8.062 9.713 ( -4.427 0.000 -0.938) 4.526 9.770 ( -2.936 0.000 -3.521) 4.585 9.811 ( -3.758 0.000 -3.953) 5.454 9.998 ( -1.286 0.000 1.263) 1.802 10.047 ( 5.433 0.000 -2.987) 6.199 10.086 ( 0.895 0.000 -0.850) 1.234 10.392 ( 9.692 0.000 -18.356) 20.757 11.114 ( 10.819 0.000 4.031) 11.545 11.500 ( 9.719 0.000 -7.669) 12.380 11.615 ( 8.838 0.000 -2.660) 9.230 11.669 ( 14.975 0.000 -1.771) 15.079 12.543 ( 1.111 0.000 20.199) 20.230 12.997 ( -6.823 0.000 5.134) 8.539 12.997 ( -0.355 0.000 2.964) 2.985 13.116 ( -0.026 0.000 -3.222) 3.222 13.509 ( -1.089 0.000 3.209) 3.389 13.681 ( -0.422 0.000 -3.028) 3.058 13.831 ( 1.193 0.000 2.229) 2.528 13.919 ( 0.129 0.000 -1.053) 1.061 14.084 ( -1.154 0.000 2.986) 3.202 14.133 ( -10.231 0.000 4.334) 11.111 14.182 ( -1.684 0.000 -4.244) 4.565 14.308 ( 0.350 0.000 -4.638) 4.651 14.514 ( -38.016 0.000 35.499) 52.014 14.586 ( -8.283 0.000 8.259) 11.697 15.276 ( -7.454 0.000 6.511) 9.897 15.401 ( -7.073 0.000 -0.905) 7.131 15.610 ( -4.869 0.000 -7.497) 8.939 15.631 ( -3.273 0.000 2.120) 3.900 15.952 ( -8.533 0.000 1.422) 8.650 16.459 ( -19.077 0.000 -22.355) 29.388 17.081 ( -6.481 0.000 -7.998) 10.294 17.429 ( 10.417 0.000 -14.434) 17.801 17.666 ( 10.758 0.000 2.072) 10.955 17.879 ( 17.199 0.000 -12.980) 21.547 18.313 ( 1.064 0.000 19.129) 19.159 18.426 ( 3.079 0.000 17.513) 17.782 19.004 ( 2.567 0.000 -8.439) 8.820 19.064 ( 2.542 0.000 5.294) 5.872 19.402 ( -9.454 0.000 -0.641) 9.476 19.611 ( -3.753 0.000 4.413) 5.793 19.694 ( -2.563 0.000 -2.896) 3.867 19.786 ( -6.798 0.000 1.173) 6.898 20.294 ( 1.411 0.000 3.140) 3.443 20.460 ( -0.175 0.000 -2.776) 2.782 20.544 ( -0.392 0.000 6.256) 6.268 20.813 ( -2.573 0.000 -4.229) 4.951 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 7.143 0.000 -0.072) 7.143 0.696 ( 8.906 0.000 5.225) 10.326 0.869 ( -1.115 0.000 -11.284) 11.339 0.936 ( 2.443 0.000 -4.463) 5.088 1.109 ( 3.766 0.000 -8.065) 8.901 1.147 ( 10.238 0.000 7.067) 12.441 1.314 ( -6.034 0.000 -14.666) 15.859 1.414 ( 4.313 0.000 -12.646) 13.361 1.629 ( 4.519 0.000 -9.215) 10.263 1.644 ( 0.680 0.000 -0.024) 0.681 1.705 ( -4.890 0.000 2.531) 5.506 1.842 ( -1.746 0.000 -1.533) 2.324 1.867 ( 0.840 0.000 5.268) 5.335 1.931 ( -1.439 0.000 2.042) 2.498 1.964 ( -0.932 0.000 2.321) 2.501 2.046 ( -0.780 0.000 0.997) 1.266 2.130 ( 1.733 0.000 1.995) 2.643 2.188 ( 1.791 0.000 3.254) 3.714 2.224 ( -1.698 0.000 4.414) 4.730 2.302 ( 0.561 0.000 -2.997) 3.049 2.381 ( 2.270 0.000 4.580) 5.111 2.541 ( 9.461 0.000 -0.034) 9.461 2.601 ( 4.617 0.000 -0.049) 4.617 2.601 ( -0.179 0.000 9.086) 9.087 2.697 ( 3.570 0.000 1.283) 3.794 2.813 ( 11.150 0.000 3.719) 11.754 2.972 ( 8.209 0.000 5.996) 10.166 3.003 ( 2.464 0.000 1.941) 3.137 3.071 ( 0.742 0.000 -7.404) 7.441 3.107 ( -5.550 0.000 -1.860) 5.853 3.176 ( -1.182 0.000 -0.171) 1.194 3.220 ( -0.207 0.000 4.208) 4.213 3.235 ( -3.101 0.000 -5.505) 6.318 3.352 ( -2.950 0.000 -4.095) 5.047 3.426 ( 5.266 0.000 -2.685) 5.911 3.520 ( 3.637 0.000 3.796) 5.257 3.552 ( -0.969 0.000 3.600) 3.728 3.614 ( 5.834 0.000 0.599) 5.864 3.649 ( 4.218 0.000 0.277) 4.227 3.715 ( 1.904 0.000 -1.812) 2.628 3.767 ( 3.330 0.000 3.966) 5.179 3.884 ( 1.253 0.000 -5.896) 6.027 3.953 ( 3.002 0.000 -0.164) 3.007 3.971 ( -1.552 0.000 -3.675) 3.989 4.118 ( -0.262 0.000 -0.328) 0.419 4.192 ( 2.951 0.000 -4.624) 5.486 4.251 ( 4.420 0.000 0.208) 4.425 4.315 ( -1.674 0.000 2.312) 2.854 4.367 ( 2.930 0.000 -0.290) 2.944 4.405 ( 5.265 0.000 -3.302) 6.215 4.536 ( 1.960 0.000 0.479) 2.018 4.578 ( 2.954 0.000 3.516) 4.592 4.643 ( -0.205 0.000 6.010) 6.014 4.692 ( 3.935 0.000 1.532) 4.223 4.756 ( -6.437 0.000 -2.466) 6.894 4.786 ( -0.383 0.000 0.198) 0.431 4.897 ( -2.797 0.000 -4.848) 5.597 4.943 ( 1.208 0.000 -5.461) 5.593 5.068 ( 0.843 0.000 6.444) 6.499 5.072 ( 0.116 0.000 1.448) 1.453 5.073 ( -1.960 0.000 2.608) 3.262 5.151 ( -1.962 0.000 3.824) 4.298 5.203 ( -0.351 0.000 -2.069) 2.099 5.228 ( -4.859 0.000 -0.964) 4.953 5.383 ( -0.333 0.000 0.740) 0.811 5.437 ( -2.639 0.000 -1.691) 3.134 5.472 ( -1.878 0.000 0.206) 1.889 5.495 ( -0.997 0.000 -3.799) 3.928 5.553 ( -8.428 0.000 -1.355) 8.536 5.625 ( -3.337 0.000 -1.300) 3.582 5.676 ( -2.474 0.000 3.032) 3.913 5.690 ( -8.735 0.000 5.740) 10.452 6.092 ( -0.417 0.000 11.945) 11.952 6.333 ( 0.301 0.000 -1.958) 1.981 6.342 ( -2.888 0.000 -1.527) 3.267 6.411 ( -0.563 0.000 -0.669) 0.874 6.449 ( -0.649 0.000 1.341) 1.490 6.476 ( -3.201 0.000 -1.513) 3.540 6.557 ( 0.585 0.000 3.743) 3.789 6.558 ( 1.793 0.000 2.356) 2.961 6.810 ( -0.132 0.000 3.497) 3.499 6.867 ( -1.253 0.000 -1.151) 1.701 6.919 ( -10.160 0.000 -1.053) 10.215 7.038 ( -2.812 0.000 -2.061) 3.486 7.398 ( -1.676 0.000 0.658) 1.800 7.458 ( -0.599 0.000 0.290) 0.665 7.488 ( -4.218 0.000 -3.892) 5.739 7.632 ( -9.022 0.000 -1.581) 9.159 8.331 ( -0.160 0.000 9.305) 9.307 8.413 ( 0.959 0.000 -1.560) 1.831 8.457 ( 4.593 0.000 -6.395) 7.874 8.701 ( -3.023 0.000 -5.254) 6.062 8.958 ( 3.355 0.000 9.927) 10.478 9.130 ( 9.482 0.000 2.106) 9.713 9.188 ( 5.906 0.000 5.075) 7.787 9.380 ( -6.700 0.000 -1.458) 6.857 9.581 ( 13.641 0.000 4.421) 14.339 9.689 ( -2.889 0.000 3.853) 4.816 9.691 ( 3.953 0.000 0.140) 3.956 9.891 ( 9.835 0.000 -12.604) 15.987 9.983 ( 0.170 0.000 2.469) 2.475 10.116 ( 2.236 0.000 1.824) 2.886 10.190 ( 7.800 0.000 -7.357) 10.722 10.511 ( 2.354 0.000 -13.909) 14.107 11.417 ( 18.228 0.000 1.394) 18.281 11.721 ( 11.428 0.000 2.454) 11.688 11.891 ( 18.022 0.000 -11.124) 21.178 12.051 ( 20.886 0.000 -7.997) 22.364 12.572 ( 1.365 0.000 16.539) 16.595 12.840 ( -7.765 0.000 14.333) 16.302 12.984 ( -0.968 0.000 2.888) 3.046 13.103 ( -1.244 0.000 -3.099) 3.340 13.481 ( -1.588 0.000 3.309) 3.671 13.668 ( -0.821 0.000 -3.705) 3.795 13.830 ( -12.834 0.000 22.574) 25.967 13.862 ( 1.772 0.000 1.635) 2.411 13.919 ( -0.324 0.000 -0.503) 0.599 14.045 ( -2.741 0.000 1.890) 3.329 14.143 ( -7.597 0.000 4.239) 8.700 14.151 ( -1.031 0.000 -3.046) 3.216 14.320 ( 0.428 0.000 -6.519) 6.533 14.400 ( -9.320 0.000 5.437) 10.790 14.973 ( -20.527 0.000 -3.757) 20.868 15.202 ( -11.807 0.000 -11.150) 16.240 15.519 ( -3.945 0.000 -3.871) 5.527 15.572 ( -2.792 0.000 0.064) 2.793 15.766 ( -8.992 0.000 0.780) 9.026 16.101 ( -16.759 0.000 -13.318) 21.406 17.093 ( 6.386 0.000 3.487) 7.276 17.644 ( 10.152 0.000 -7.322) 12.517 17.787 ( 1.757 0.000 12.306) 12.431 18.074 ( 4.113 0.000 -0.066) 4.113 18.357 ( 3.628 0.000 4.922) 6.114 18.513 ( 5.172 0.000 4.430) 6.810 19.055 ( 1.543 0.000 -11.398) 11.502 19.102 ( -1.443 0.000 -11.498) 11.588 19.241 ( -3.631 0.000 11.490) 12.050 19.519 ( -4.508 0.000 5.672) 7.246 19.636 ( -2.866 0.000 -2.055) 3.527 19.677 ( -4.664 0.000 2.593) 5.337 20.337 ( 2.590 0.000 1.682) 3.089 20.464 ( 0.714 0.000 -2.467) 2.569 20.529 ( -1.006 0.000 5.309) 5.403 20.749 ( -3.584 0.000 -3.335) 4.896 ======================= Grid point 48 (19/45) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 3.324 0.000 -7.687) 8.375 0.834 ( -1.857 0.000 -17.944) 18.039 0.838 ( 3.551 0.000 -11.045) 11.602 0.944 ( -0.001 0.000 -8.225) 8.225 1.149 ( -2.961 0.000 -5.749) 6.467 1.209 ( -0.477 0.000 -0.770) 0.906 1.261 ( 2.483 0.000 7.968) 8.346 1.467 ( -1.314 0.000 -8.412) 8.514 1.614 ( -1.980 0.000 0.283) 2.001 1.649 ( -1.132 0.000 -3.308) 3.496 1.691 ( 3.648 0.000 3.788) 5.259 1.764 ( -4.917 0.000 4.993) 7.007 1.922 ( 4.352 0.000 4.079) 5.965 1.958 ( -0.210 0.000 -0.756) 0.785 1.993 ( 4.811 0.000 -0.962) 4.906 2.033 ( -3.114 0.000 5.964) 6.728 2.087 ( -0.623 0.000 2.756) 2.825 2.228 ( 0.437 0.000 1.358) 1.426 2.244 ( 2.912 0.000 1.678) 3.360 2.308 ( -0.513 0.000 -5.751) 5.774 2.531 ( -1.772 0.000 9.379) 9.545 2.538 ( 11.166 0.000 -1.019) 11.212 2.733 ( 8.053 0.000 -0.735) 8.087 2.754 ( 3.566 0.000 4.266) 5.560 2.779 ( 8.653 0.000 1.101) 8.723 2.951 ( -7.761 0.000 3.908) 8.689 3.005 ( 1.732 0.000 -1.834) 2.523 3.031 ( -0.720 0.000 -1.552) 1.711 3.052 ( 6.637 0.000 2.099) 6.961 3.130 ( -0.989 0.000 -0.476) 1.097 3.176 ( -3.266 0.000 -3.412) 4.724 3.192 ( 6.579 0.000 -4.318) 7.869 3.249 ( 2.665 0.000 1.454) 3.036 3.288 ( -2.772 0.000 -7.235) 7.747 3.504 ( -0.990 0.000 1.941) 2.179 3.567 ( 0.029 0.000 5.668) 5.668 3.602 ( 7.897 0.000 0.676) 7.926 3.698 ( 3.408 0.000 0.769) 3.494 3.728 ( 4.122 0.000 2.319) 4.729 3.807 ( 4.903 0.000 -3.561) 6.059 3.875 ( 5.125 0.000 1.311) 5.290 3.939 ( 4.359 0.000 -9.467) 10.422 3.995 ( 1.954 0.000 -3.129) 3.689 4.006 ( 2.661 0.000 -1.909) 3.275 4.063 ( -1.629 0.000 3.013) 3.425 4.246 ( 2.632 0.000 -3.006) 3.995 4.299 ( 1.789 0.000 0.917) 2.010 4.362 ( 6.472 0.000 0.612) 6.501 4.426 ( 2.665 0.000 -1.070) 2.871 4.496 ( 1.587 0.000 -3.893) 4.204 4.581 ( -0.853 0.000 4.124) 4.211 4.600 ( 3.432 0.000 -0.198) 3.438 4.611 ( -6.157 0.000 0.938) 6.228 4.672 ( -0.018 0.000 5.026) 5.026 4.714 ( 1.247 0.000 -2.998) 3.246 4.813 ( 1.946 0.000 0.830) 2.116 4.845 ( -3.259 0.000 -1.896) 3.770 4.880 ( -6.829 0.000 -2.392) 7.236 5.003 ( -5.276 0.000 3.444) 6.301 5.016 ( -4.009 0.000 4.424) 5.970 5.085 ( -4.188 0.000 2.444) 4.849 5.086 ( -0.546 0.000 4.263) 4.298 5.164 ( -1.806 0.000 -0.890) 2.014 5.174 ( -2.432 0.000 1.717) 2.977 5.375 ( -1.464 0.000 -0.172) 1.474 5.386 ( -1.962 0.000 -1.627) 2.549 5.396 ( -5.845 0.000 -0.434) 5.861 5.409 ( -3.823 0.000 -0.691) 3.885 5.450 ( -4.912 0.000 -1.778) 5.224 5.558 ( -4.764 0.000 5.275) 7.108 5.574 ( 1.289 0.000 -6.175) 6.309 5.661 ( -0.167 0.000 2.147) 2.153 6.114 ( 2.570 0.000 6.124) 6.641 6.279 ( -2.912 0.000 1.038) 3.092 6.318 ( -1.422 0.000 -0.530) 1.518 6.380 ( -2.012 0.000 -1.432) 2.469 6.419 ( -2.030 0.000 0.832) 2.194 6.454 ( 1.397 0.000 -2.911) 3.229 6.545 ( -2.098 0.000 3.327) 3.933 6.580 ( 0.215 0.000 3.495) 3.501 6.783 ( -2.099 0.000 0.194) 2.108 6.816 ( -1.399 0.000 2.089) 2.514 6.838 ( -1.093 0.000 -0.612) 1.253 6.956 ( -4.419 0.000 -1.586) 4.695 7.398 ( -2.893 0.000 -1.764) 3.389 7.438 ( 3.900 0.000 -0.363) 3.917 7.481 ( 2.131 0.000 -1.277) 2.484 7.543 ( -2.988 0.000 1.343) 3.276 8.346 ( 3.361 0.000 3.738) 5.027 8.477 ( 5.070 0.000 0.985) 5.164 8.499 ( 2.165 0.000 -5.988) 6.368 8.641 ( -1.082 0.000 -3.786) 3.938 8.931 ( -5.003 0.000 7.953) 9.395 9.028 ( -13.250 0.000 1.903) 13.386 9.149 ( -8.081 0.000 0.596) 8.103 9.187 ( -13.464 0.000 -0.960) 13.498 9.803 ( 8.407 0.000 4.409) 9.493 9.803 ( 9.745 0.000 4.363) 10.677 9.911 ( 13.132 0.000 -0.373) 13.137 10.006 ( 2.478 0.000 3.771) 4.513 10.058 ( 5.630 0.000 -4.875) 7.447 10.175 ( 3.328 0.000 2.324) 4.060 10.331 ( 5.849 0.000 -9.599) 11.241 10.521 ( -0.746 0.000 -9.494) 9.523 11.816 ( 20.366 0.000 3.937) 20.743 11.958 ( 12.135 0.000 8.309) 14.707 12.292 ( 20.389 0.000 -11.837) 23.576 12.454 ( 18.135 0.000 -8.596) 20.069 12.563 ( -3.248 0.000 12.834) 13.239 12.691 ( -7.464 0.000 12.926) 14.926 12.963 ( -1.228 0.000 1.384) 1.850 13.064 ( -2.782 0.000 -4.838) 5.581 13.454 ( -0.770 0.000 3.721) 3.800 13.651 ( -6.524 0.000 11.533) 13.250 13.657 ( 0.387 0.000 -4.379) 4.396 13.898 ( 1.779 0.000 0.752) 1.931 13.911 ( -0.384 0.000 0.001) 0.384 13.982 ( -3.518 0.000 -0.803) 3.608 14.023 ( -4.777 0.000 1.378) 4.972 14.140 ( -0.784 0.000 -0.092) 0.789 14.225 ( -7.569 0.000 1.676) 7.752 14.360 ( 4.134 0.000 -6.708) 7.880 14.562 ( -17.836 0.000 -5.616) 18.700 14.954 ( -12.432 0.000 -14.840) 19.359 15.461 ( -1.486 0.000 -2.115) 2.585 15.515 ( -2.584 0.000 -0.909) 2.739 15.605 ( -6.678 0.000 1.130) 6.773 15.794 ( -13.339 0.000 -5.215) 14.322 17.277 ( 10.573 0.000 10.261) 14.734 17.765 ( -3.498 0.000 16.363) 16.732 17.825 ( 7.656 0.000 1.070) 7.730 18.095 ( -1.178 0.000 9.656) 9.728 18.462 ( 6.580 0.000 -10.871) 12.708 18.625 ( 5.893 0.000 -4.424) 7.369 18.971 ( -8.715 0.000 -19.473) 21.334 19.028 ( -4.475 0.000 -14.191) 14.880 19.285 ( 4.858 0.000 14.795) 15.572 19.469 ( -0.088 0.000 7.294) 7.295 19.584 ( -2.313 0.000 -0.520) 2.370 19.586 ( -4.481 0.000 4.721) 6.509 20.390 ( 2.539 0.000 1.294) 2.850 20.491 ( 1.939 0.000 -2.029) 2.807 20.505 ( -1.323 0.000 4.016) 4.228 20.676 ( -3.591 0.000 -2.546) 4.402 ======================= Grid point 49 (20/45) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 1.682 0.000 -13.842) 13.944 0.797 ( -1.734 0.000 -18.431) 18.512 0.868 ( 1.331 0.000 -19.304) 19.350 0.914 ( -2.911 0.000 -15.466) 15.738 1.142 ( 2.191 0.000 2.867) 3.609 1.189 ( -2.036 0.000 3.425) 3.985 1.311 ( 3.184 0.000 4.706) 5.682 1.393 ( -4.622 0.000 -1.343) 4.814 1.607 ( 1.584 0.000 2.276) 2.773 1.657 ( 2.549 0.000 1.279) 2.852 1.670 ( -4.214 0.000 4.515) 6.177 1.727 ( -2.309 0.000 0.971) 2.505 1.925 ( 0.612 0.000 5.611) 5.644 1.976 ( -2.899 0.000 4.208) 5.110 2.009 ( 3.790 0.000 5.282) 6.501 2.055 ( 0.141 0.000 3.232) 3.235 2.146 ( 4.338 0.000 0.773) 4.406 2.214 ( -2.056 0.000 1.231) 2.397 2.278 ( 0.577 0.000 -1.917) 2.001 2.288 ( -0.681 0.000 -5.286) 5.329 2.562 ( 5.035 0.000 7.686) 9.188 2.709 ( -7.972 0.000 5.076) 9.450 2.758 ( 9.695 0.000 -6.375) 11.603 2.869 ( 2.167 0.000 -3.729) 4.313 2.893 ( 4.635 0.000 5.219) 6.980 2.952 ( 6.391 0.000 -0.306) 6.399 2.975 ( -0.061 0.000 -3.519) 3.520 2.989 ( -3.545 0.000 -0.423) 3.570 3.067 ( -5.331 0.000 -3.273) 6.256 3.078 ( -5.995 0.000 -0.525) 6.018 3.173 ( 4.213 0.000 0.566) 4.250 3.233 ( -1.317 0.000 -4.148) 4.352 3.332 ( 5.072 0.000 1.027) 5.175 3.374 ( 8.387 0.000 -1.263) 8.481 3.436 ( -4.857 0.000 1.752) 5.163 3.515 ( -4.991 0.000 2.941) 5.793 3.749 ( 6.277 0.000 4.340) 7.631 3.801 ( 4.660 0.000 0.249) 4.667 3.804 ( 3.100 0.000 -1.814) 3.591 3.849 ( -0.720 0.000 -4.014) 4.078 3.901 ( -2.543 0.000 0.888) 2.693 3.926 ( -3.607 0.000 -2.581) 4.435 4.036 ( 4.278 0.000 -6.824) 8.055 4.065 ( 1.969 0.000 -2.528) 3.204 4.191 ( 9.427 0.000 -1.316) 9.519 4.306 ( 3.820 0.000 -2.368) 4.494 4.362 ( -4.039 0.000 -0.985) 4.157 4.405 ( -4.526 0.000 -1.601) 4.801 4.470 ( 5.759 0.000 0.672) 5.798 4.538 ( 0.281 0.000 2.093) 2.112 4.545 ( 10.192 0.000 -1.137) 10.255 4.563 ( -0.628 0.000 3.939) 3.989 4.658 ( -6.109 0.000 -0.208) 6.113 4.674 ( 0.726 0.000 4.519) 4.577 4.735 ( 1.280 0.000 -1.700) 2.128 4.747 ( -5.166 0.000 1.943) 5.519 4.774 ( 0.558 0.000 -4.812) 4.845 4.808 ( -12.385 0.000 1.894) 12.529 4.831 ( 1.681 0.000 -0.805) 1.864 4.930 ( -4.694 0.000 -0.108) 4.695 5.066 ( 1.765 0.000 4.845) 5.157 5.078 ( 0.766 0.000 5.073) 5.131 5.117 ( -2.925 0.000 5.345) 6.093 5.123 ( -2.750 0.000 1.107) 2.964 5.332 ( -0.947 0.000 -1.615) 1.872 5.334 ( -0.850 0.000 -0.906) 1.242 5.346 ( -1.870 0.000 -0.929) 2.089 5.361 ( -3.236 0.000 -1.572) 3.598 5.389 ( 2.194 0.000 0.453) 2.240 5.465 ( -4.635 0.000 3.708) 5.935 5.623 ( 2.295 0.000 -3.028) 3.800 5.653 ( -0.811 0.000 0.631) 1.028 6.182 ( 3.369 0.000 2.681) 4.305 6.232 ( -1.942 0.000 2.521) 3.182 6.305 ( 0.566 0.000 -0.291) 0.636 6.337 ( -2.172 0.000 0.177) 2.179 6.410 ( 1.537 0.000 2.596) 3.017 6.477 ( -4.209 0.000 2.703) 5.002 6.504 ( 3.232 0.000 -3.472) 4.744 6.563 ( -2.051 0.000 -0.709) 2.170 6.767 ( 0.367 0.000 0.601) 0.704 6.788 ( -1.431 0.000 1.160) 1.842 6.835 ( 0.898 0.000 -0.417) 0.990 6.877 ( -3.185 0.000 -1.027) 3.347 7.393 ( 2.054 0.000 0.931) 2.255 7.463 ( -4.421 0.000 2.272) 4.971 7.507 ( 2.264 0.000 -1.955) 2.991 7.518 ( 1.016 0.000 -1.329) 1.672 8.487 ( 10.389 0.000 1.346) 10.475 8.606 ( 7.678 0.000 -2.896) 8.206 8.629 ( 10.216 0.000 1.692) 10.355 8.683 ( 4.319 0.000 -1.277) 4.504 8.741 ( -14.089 0.000 1.897) 14.217 8.802 ( -5.502 0.000 2.092) 5.886 8.887 ( -14.849 0.000 0.622) 14.862 8.928 ( -12.216 0.000 -2.108) 12.397 9.921 ( 4.388 0.000 5.563) 7.085 9.980 ( -1.412 0.000 5.697) 5.869 9.999 ( 7.726 0.000 1.845) 7.944 10.098 ( -1.707 0.000 -0.226) 1.722 10.158 ( 6.975 0.000 -1.695) 7.178 10.221 ( 0.311 0.000 -0.095) 0.325 10.428 ( 3.922 0.000 -9.999) 10.741 10.490 ( -2.274 0.000 -9.008) 9.291 12.201 ( 17.124 0.000 8.014) 18.907 12.205 ( 12.108 0.000 10.655) 16.129 12.429 ( -9.420 0.000 10.960) 14.452 12.491 ( -11.572 0.000 12.303) 16.890 12.667 ( 15.602 0.000 -7.870) 17.475 12.782 ( 12.748 0.000 -11.157) 16.941 12.896 ( -6.762 0.000 -3.180) 7.472 12.975 ( -6.540 0.000 -8.457) 10.691 13.463 ( 1.947 0.000 5.077) 5.438 13.535 ( -4.983 0.000 6.982) 8.578 13.718 ( 6.202 0.000 -5.124) 8.045 13.880 ( -7.578 0.000 -4.758) 8.948 13.912 ( 0.734 0.000 0.565) 0.926 13.939 ( 2.491 0.000 -0.192) 2.499 13.947 ( -2.744 0.000 0.994) 2.919 14.023 ( -6.798 0.000 -0.245) 6.803 14.202 ( 3.114 0.000 1.500) 3.456 14.307 ( -7.869 0.000 0.633) 7.894 14.495 ( 9.114 0.000 -8.565) 12.507 14.709 ( -11.642 0.000 -12.420) 17.023 15.470 ( 2.646 0.000 -1.701) 3.146 15.481 ( -0.453 0.000 -0.860) 0.972 15.506 ( -3.049 0.000 0.184) 3.054 15.577 ( -8.014 0.000 -2.033) 8.268 17.486 ( 9.736 0.000 13.756) 16.853 17.657 ( -7.029 0.000 15.916) 17.399 17.955 ( 5.384 0.000 7.218) 9.004 18.045 ( -3.581 0.000 10.511) 11.104 18.614 ( 8.345 0.000 -17.549) 19.432 18.754 ( 6.906 0.000 -9.200) 11.503 18.790 ( -8.969 0.000 -19.217) 21.207 18.900 ( -7.353 0.000 -12.328) 14.354 19.390 ( 5.274 0.000 10.954) 12.158 19.492 ( -4.850 0.000 7.634) 9.045 19.496 ( 2.126 0.000 4.791) 5.242 19.540 ( -2.154 0.000 1.857) 2.845 20.437 ( 2.108 0.000 1.744) 2.736 20.475 ( -1.667 0.000 2.747) 3.213 20.540 ( 2.921 0.000 -1.863) 3.464 20.605 ( -3.409 0.000 -2.052) 3.979 ======================= Grid point 54 (21/45) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 12.942 10.724) 16.808 0.468 ( 0.000 4.885 15.983) 16.712 0.857 ( 0.000 -8.205 -13.692) 15.963 0.860 ( 0.000 10.424 13.963) 17.424 0.910 ( 0.000 -2.661 10.898) 11.218 1.049 ( 0.000 4.058 -16.337) 16.833 1.178 ( 0.000 3.178 -12.287) 12.691 1.303 ( 0.000 -3.766 -11.178) 11.795 1.429 ( 0.000 3.879 -5.838) 7.009 1.715 ( 0.000 -0.540 -9.779) 9.794 1.756 ( 0.000 -7.900 0.626) 7.924 1.870 ( 0.000 -6.744 -1.380) 6.884 1.926 ( 0.000 0.630 2.308) 2.392 1.990 ( 0.000 4.567 1.995) 4.984 1.990 ( 0.000 -4.442 8.783) 9.842 2.093 ( 0.000 1.486 3.772) 4.055 2.235 ( 0.000 0.575 -0.866) 1.040 2.245 ( 0.000 -1.452 -1.262) 1.924 2.257 ( 0.000 -3.490 2.440) 4.258 2.285 ( 0.000 -6.014 -0.994) 6.096 2.324 ( 0.000 3.626 2.309) 4.298 2.393 ( 0.000 4.292 3.734) 5.689 2.412 ( 0.000 5.541 -0.061) 5.541 2.456 ( 0.000 0.553 2.982) 3.032 2.589 ( 0.000 3.465 -0.851) 3.568 2.618 ( 0.000 -2.876 6.860) 7.438 2.847 ( 0.000 1.150 10.885) 10.946 2.875 ( 0.000 -3.866 2.931) 4.852 3.045 ( 0.000 -2.141 -8.775) 9.032 3.147 ( 0.000 0.481 4.876) 4.900 3.208 ( 0.000 -1.344 -2.311) 2.673 3.242 ( 0.000 1.101 1.416) 1.794 3.263 ( 0.000 -6.038 -4.836) 7.736 3.306 ( 0.000 -5.680 -2.182) 6.085 3.333 ( 0.000 0.034 -4.397) 4.397 3.424 ( 0.000 -1.667 -0.602) 1.772 3.592 ( 0.000 4.550 -0.292) 4.560 3.624 ( 0.000 5.022 -1.001) 5.121 3.675 ( 0.000 6.198 6.545) 9.014 3.802 ( 0.000 -0.231 -2.441) 2.452 3.816 ( 0.000 -0.116 0.544) 0.557 3.850 ( 0.000 -1.704 3.198) 3.624 3.909 ( 0.000 -0.587 6.958) 6.983 3.950 ( 0.000 -1.988 -4.406) 4.834 4.107 ( 0.000 2.498 0.608) 2.571 4.130 ( 0.000 1.133 -0.207) 1.151 4.151 ( 0.000 1.992 -0.998) 2.228 4.194 ( 0.000 -0.054 -0.186) 0.194 4.328 ( 0.000 0.324 -2.354) 2.376 4.335 ( 0.000 0.915 -2.892) 3.034 4.363 ( 0.000 0.494 -0.709) 0.864 4.444 ( 0.000 -2.060 0.444) 2.107 4.565 ( 0.000 -4.390 0.255) 4.398 4.574 ( 0.000 -4.711 6.015) 7.640 4.806 ( 0.000 4.588 3.825) 5.973 4.885 ( 0.000 -1.454 -0.454) 1.523 4.923 ( 0.000 -2.388 0.142) 2.392 4.969 ( 0.000 -0.733 -4.087) 4.152 5.041 ( 0.000 1.259 -3.041) 3.291 5.044 ( 0.000 -1.298 3.163) 3.419 5.122 ( 0.000 1.348 2.912) 3.209 5.150 ( 0.000 1.787 -3.101) 3.579 5.226 ( 0.000 4.020 -1.776) 4.395 5.325 ( 0.000 -3.377 -2.930) 4.471 5.499 ( 0.000 -0.788 3.013) 3.115 5.520 ( 0.000 4.712 -0.414) 4.730 5.552 ( 0.000 1.955 -1.692) 2.586 5.577 ( 0.000 2.436 -3.014) 3.875 5.606 ( 0.000 -2.512 -2.816) 3.774 5.788 ( 0.000 1.212 -5.312) 5.448 5.828 ( 0.000 -0.404 3.487) 3.510 5.889 ( 0.000 -4.422 3.604) 5.705 6.183 ( 0.000 -1.328 8.789) 8.889 6.320 ( 0.000 -3.820 -0.347) 3.836 6.368 ( 0.000 2.776 0.759) 2.877 6.402 ( 0.000 0.150 -3.613) 3.616 6.467 ( 0.000 -1.888 1.540) 2.437 6.476 ( 0.000 -1.229 -0.643) 1.387 6.578 ( 0.000 0.786 -0.741) 1.080 6.587 ( 0.000 -0.315 -3.045) 3.062 6.818 ( 0.000 1.058 5.789) 5.885 6.854 ( 0.000 -0.438 8.151) 8.163 7.072 ( 0.000 4.608 -3.552) 5.819 7.324 ( 0.000 -4.733 -12.299) 13.178 7.618 ( 0.000 1.201 8.731) 8.813 7.720 ( 0.000 -3.422 6.762) 7.579 7.839 ( 0.000 5.341 -0.723) 5.390 7.929 ( 0.000 2.324 -3.126) 3.896 8.190 ( 0.000 -0.803 3.710) 3.796 8.322 ( 0.000 -5.173 2.865) 5.913 8.392 ( 0.000 0.323 0.293) 0.436 8.451 ( 0.000 -0.185 -5.172) 5.176 8.582 ( 0.000 0.547 1.970) 2.045 8.643 ( 0.000 -1.004 7.914) 7.978 8.763 ( 0.000 0.389 -4.279) 4.297 8.773 ( 0.000 0.050 -1.180) 1.182 9.588 ( 0.000 8.873 -2.829) 9.313 9.776 ( 0.000 -0.255 -2.952) 2.963 9.822 ( 0.000 -0.277 -1.703) 1.725 9.832 ( 0.000 -1.514 -4.407) 4.660 10.000 ( 0.000 0.785 0.635) 1.010 10.037 ( 0.000 1.840 0.256) 1.858 10.064 ( 0.000 -1.163 -1.754) 2.105 10.176 ( 0.000 -5.058 -6.543) 8.270 11.078 ( 0.000 6.405 5.979) 8.762 11.415 ( 0.000 -7.030 3.205) 7.726 11.444 ( 0.000 3.968 -8.880) 9.726 11.546 ( 0.000 -0.270 -1.607) 1.629 12.542 ( 0.000 1.667 23.216) 23.275 12.912 ( 0.000 -14.189 18.651) 23.435 13.031 ( 0.000 1.695 3.606) 3.985 13.116 ( 0.000 0.054 -0.970) 0.971 13.565 ( 0.000 4.737 -0.015) 4.737 13.649 ( 0.000 -7.541 6.527) 9.974 13.662 ( 0.000 -2.073 -2.741) 3.436 13.860 ( 0.000 -5.361 -2.152) 5.777 14.099 ( 0.000 0.460 1.438) 1.509 14.169 ( 0.000 -2.548 -3.008) 3.942 14.232 ( 0.000 0.057 -6.103) 6.104 14.277 ( 0.000 -1.249 -6.310) 6.433 14.762 ( 0.000 6.937 12.554) 14.343 15.191 ( 0.000 -10.955 15.810) 19.235 15.252 ( 0.000 2.851 0.996) 3.020 15.504 ( 0.000 -1.287 3.059) 3.319 15.664 ( 0.000 -0.517 3.961) 3.994 15.760 ( 0.000 4.951 -2.266) 5.445 15.784 ( 0.000 -26.306 23.040) 34.969 16.065 ( 0.000 -12.318 9.663) 15.656 17.225 ( 0.000 0.006 -13.839) 13.839 17.259 ( 0.000 -0.517 -18.440) 18.447 17.338 ( 0.000 6.476 -20.384) 21.388 17.753 ( 0.000 -7.025 -24.654) 25.636 18.361 ( 0.000 2.336 21.553) 21.679 18.394 ( 0.000 -0.206 24.181) 24.182 19.065 ( 0.000 2.537 4.081) 4.805 19.122 ( 0.000 3.510 -13.333) 13.787 19.565 ( 0.000 4.304 -0.989) 4.416 19.755 ( 0.000 2.806 -2.370) 3.673 19.764 ( 0.000 6.220 2.999) 6.906 19.888 ( 0.000 -6.698 1.853) 6.950 20.349 ( 0.000 9.002 -0.658) 9.026 20.460 ( 0.000 0.884 -2.036) 2.220 20.517 ( 0.000 -2.444 5.588) 6.099 20.785 ( 0.000 -5.482 -4.496) 7.090 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.11 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 6.281 7.019 7.306) 11.920 0.623 ( 9.951 7.198 9.706) 15.654 0.857 ( -0.580 -3.749 -4.082) 5.573 0.885 ( 2.795 -2.836 -1.090) 4.129 0.933 ( 7.953 9.351 9.890) 15.764 1.130 ( 0.157 2.138 -13.902) 14.066 1.261 ( 8.502 -1.152 -10.713) 13.725 1.343 ( 3.852 -0.614 -11.078) 11.745 1.495 ( 6.895 2.234 -6.255) 9.574 1.644 ( -4.331 -0.799 -7.075) 8.334 1.759 ( -4.976 -6.057 -0.724) 7.872 1.764 ( -2.430 -7.472 2.045) 8.119 1.923 ( -1.479 0.441 1.534) 2.176 1.969 ( -0.929 2.848 3.953) 4.959 2.010 ( -0.331 -1.018 6.062) 6.156 2.075 ( -1.082 1.249 3.763) 4.109 2.160 ( -3.454 2.441 -0.434) 4.252 2.179 ( -2.052 -0.709 1.253) 2.507 2.234 ( -2.999 -3.908 2.631) 5.585 2.254 ( -1.219 -4.021 1.033) 4.327 2.408 ( 3.338 3.089 2.317) 5.104 2.443 ( 1.878 2.979 -0.456) 3.551 2.480 ( 6.592 0.613 -1.043) 6.702 2.565 ( 8.806 1.200 -0.589) 8.907 2.601 ( 0.376 -1.177 5.962) 6.089 2.669 ( 5.721 2.575 4.426) 7.678 2.877 ( 3.211 1.113 9.382) 9.979 2.909 ( 3.205 -3.668 2.958) 5.699 3.040 ( 0.019 -0.736 -9.469) 9.498 3.152 ( -0.311 -0.768 3.305) 3.407 3.175 ( -2.234 -0.040 -2.722) 3.522 3.226 ( -0.069 -2.696 4.143) 4.943 3.279 ( 0.369 -2.355 -4.023) 4.676 3.306 ( -1.800 -0.649 -5.251) 5.588 3.396 ( 5.614 -3.973 0.201) 6.880 3.423 ( 0.337 -0.881 -1.802) 2.034 3.595 ( 0.810 4.609 0.778) 4.743 3.616 ( -0.304 3.807 -1.663) 4.165 3.632 ( -3.291 4.804 3.525) 6.808 3.736 ( -3.947 -0.124 1.830) 4.352 3.793 ( -4.303 -1.804 6.626) 8.104 3.848 ( -0.723 -2.826 2.223) 3.668 3.868 ( 2.536 1.262 -3.699) 4.660 4.018 ( 4.982 -2.914 -3.061) 6.533 4.049 ( -1.588 1.756 -2.407) 3.377 4.142 ( 0.923 -1.533 -2.259) 2.881 4.206 ( 2.003 4.460 -0.905) 4.972 4.298 ( 4.211 0.466 0.085) 4.237 4.313 ( 3.819 0.471 -1.930) 4.305 4.358 ( 1.431 0.410 -2.581) 2.980 4.455 ( 3.001 -0.923 0.419) 3.168 4.510 ( 5.107 -0.077 4.501) 6.808 4.564 ( 2.499 -2.526 6.594) 7.491 4.642 ( 5.462 -5.425 -3.974) 8.663 4.779 ( -2.130 4.528 3.340) 6.016 4.857 ( -4.146 -1.373 -0.147) 4.370 4.887 ( -0.409 -0.354 -0.814) 0.977 4.974 ( -0.546 -0.950 -2.921) 3.120 5.033 ( -0.047 0.693 -1.518) 1.669 5.065 ( 0.376 -1.384 2.241) 2.661 5.114 ( -0.634 1.242 2.979) 3.289 5.148 ( -0.041 0.823 -2.588) 2.716 5.222 ( -0.558 2.983 -1.518) 3.394 5.296 ( -2.787 -1.951 -2.363) 4.142 5.485 ( -1.379 -0.251 1.723) 2.221 5.509 ( -1.350 4.014 -0.820) 4.313 5.522 ( -2.457 0.882 -2.013) 3.296 5.563 ( -0.812 4.694 -1.041) 4.876 5.600 ( -0.750 -2.551 -1.899) 3.268 5.714 ( -6.128 0.842 -2.492) 6.668 5.777 ( -4.636 -0.087 3.105) 5.581 5.826 ( -5.723 -3.453 3.779) 7.679 6.164 ( -2.724 2.040 12.639) 13.089 6.319 ( -0.147 -1.008 -0.519) 1.143 6.372 ( 1.748 -0.279 2.710) 3.236 6.394 ( -0.756 0.745 -2.732) 2.931 6.453 ( -0.405 -1.604 0.993) 1.929 6.477 ( -1.318 -1.930 -0.804) 2.472 6.532 ( -0.304 0.380 3.257) 3.293 6.563 ( -1.673 -0.331 -1.703) 2.410 6.824 ( 0.065 1.392 4.704) 4.906 6.876 ( 0.827 -0.186 2.084) 2.250 7.072 ( -0.695 2.559 -3.262) 4.204 7.186 ( -11.688 -1.020 -7.554) 13.954 7.528 ( -5.766 0.505 4.688) 7.448 7.551 ( -8.169 0.200 1.944) 8.400 7.604 ( -10.237 3.744 0.172) 10.901 7.861 ( -15.269 -5.769 -4.361) 16.895 8.255 ( 7.050 1.075 1.725) 7.337 8.319 ( 2.864 0.355 5.649) 6.344 8.482 ( 4.420 4.269 -2.964) 6.823 8.669 ( 5.240 -0.725 -0.703) 5.336 8.778 ( 19.516 -0.772 4.965) 20.153 8.781 ( 11.780 -1.912 2.021) 12.104 8.923 ( 17.025 2.176 3.812) 17.582 9.148 ( 19.700 -8.276 -7.919) 22.788 9.588 ( 1.556 8.044 -3.071) 8.750 9.722 ( -3.685 0.737 -1.937) 4.228 9.768 ( -2.672 -0.274 -3.802) 4.655 9.802 ( -3.349 -1.016 -3.689) 5.085 9.998 ( -0.518 0.281 0.426) 0.727 10.063 ( 2.007 -0.464 -0.234) 2.073 10.077 ( 2.844 0.930 -1.853) 3.520 10.283 ( 7.809 -8.247 -9.132) 14.573 11.167 ( 9.027 5.049 5.069) 11.518 11.471 ( 6.423 -6.152 2.688) 9.291 11.582 ( 12.403 2.254 -8.854) 15.404 11.692 ( 13.571 -0.157 -5.173) 14.524 12.552 ( 0.971 1.428 21.530) 21.599 12.855 ( -4.817 -11.945 20.824) 24.485 13.027 ( -0.464 1.997 3.401) 3.971 13.111 ( -0.547 -0.465 -0.808) 1.081 13.553 ( -1.081 4.659 0.209) 4.788 13.643 ( -0.582 -6.182 5.359) 8.202 13.660 ( -0.285 -2.530 -2.093) 3.296 13.857 ( -0.372 -5.739 -2.154) 6.141 14.086 ( -1.278 0.208 1.670) 2.113 14.131 ( -3.392 -1.563 -2.201) 4.336 14.201 ( -2.314 1.211 -5.255) 5.869 14.284 ( 0.003 -2.193 -6.551) 6.908 14.613 ( -19.208 5.334 19.277) 27.731 14.675 ( -17.983 5.693 13.930) 23.448 15.255 ( -6.909 1.035 4.186) 8.144 15.428 ( -8.060 0.410 -5.215) 9.609 15.636 ( -1.463 1.438 2.382) 3.144 15.676 ( -5.059 4.694 -2.934) 7.499 15.889 ( -5.011 -6.214 0.383) 7.992 16.105 ( -0.287 -22.436 -0.874) 22.455 17.112 ( -3.734 3.099 -8.695) 9.957 17.330 ( 9.448 -8.633 -4.013) 13.412 17.531 ( 12.539 3.227 -15.674) 20.330 17.853 ( 5.522 -7.286 -9.177) 12.954 18.345 ( 0.756 3.021 18.358) 18.621 18.483 ( 5.822 -1.067 9.725) 11.385 19.079 ( 0.948 2.577 0.412) 2.777 19.122 ( 0.235 3.322 -11.416) 11.892 19.456 ( -9.466 5.172 3.378) 11.304 19.659 ( -8.752 0.751 4.811) 10.015 19.739 ( -2.476 4.319 -0.481) 5.002 19.797 ( -4.769 -0.407 2.189) 5.263 20.361 ( 1.221 7.697 0.061) 7.793 20.451 ( -0.272 0.051 -1.759) 1.780 20.519 ( -0.166 -2.146 5.082) 5.519 20.761 ( -2.302 -5.271 -4.293) 7.177 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.22 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 6.670 3.812 -1.635) 7.854 0.772 ( 4.885 4.834 1.822) 7.110 0.849 ( -0.593 -3.019 -14.364) 14.690 0.942 ( 1.295 -0.134 4.133) 4.334 1.118 ( 5.926 1.927 -4.035) 7.424 1.173 ( 5.682 1.768 0.846) 6.010 1.308 ( -4.431 -0.013 -12.661) 13.414 1.410 ( 3.101 -0.808 -10.125) 10.620 1.594 ( -1.879 -3.491 0.879) 4.061 1.644 ( 4.045 0.387 -3.078) 5.098 1.667 ( 1.087 -1.049 -1.729) 2.296 1.800 ( 2.909 -4.153 0.208) 5.075 1.886 ( -0.838 2.118 0.630) 2.363 1.954 ( -0.909 -0.977 2.428) 2.771 1.971 ( -1.771 2.782 2.742) 4.289 2.072 ( 0.507 -1.566 2.636) 3.108 2.114 ( -0.225 2.096 1.380) 2.520 2.179 ( 0.560 -0.375 1.558) 1.697 2.199 ( 0.511 -1.392 5.692) 5.882 2.265 ( 2.716 -2.513 -1.634) 4.045 2.419 ( -0.661 2.175 6.489) 6.876 2.529 ( 3.799 -1.011 0.683) 3.990 2.584 ( 2.616 -0.431 1.335) 2.968 2.623 ( 5.886 -1.339 2.606) 6.574 2.737 ( 6.337 5.605 1.256) 8.553 2.828 ( 10.107 1.242 1.169) 10.250 2.952 ( 2.826 -3.353 2.640) 5.119 2.983 ( 3.574 -2.358 -1.126) 4.427 3.077 ( 2.459 1.548 -5.384) 6.118 3.111 ( -3.720 0.083 0.815) 3.809 3.143 ( -0.116 -0.264 0.479) 0.559 3.220 ( 0.049 0.363 -0.652) 0.748 3.256 ( -2.088 2.101 -0.175) 2.967 3.291 ( 0.399 -4.492 -3.178) 5.517 3.433 ( 2.234 -1.176 0.210) 2.534 3.530 ( 5.999 -3.944 -0.951) 7.242 3.569 ( -1.968 3.942 1.567) 4.677 3.603 ( 0.967 0.868 0.849) 1.552 3.660 ( 3.936 2.783 2.949) 5.651 3.710 ( 1.808 -0.946 0.581) 2.122 3.774 ( 1.476 -1.642 3.888) 4.472 3.838 ( 0.229 -2.859 -1.708) 3.338 3.933 ( 3.127 0.979 -3.070) 4.490 4.035 ( 0.830 3.320 -4.205) 5.422 4.090 ( 0.534 -2.517 0.716) 2.670 4.190 ( 4.192 -3.823 -1.561) 5.884 4.239 ( 1.633 3.247 -5.425) 6.529 4.321 ( -1.439 -0.225 -0.971) 1.750 4.383 ( 2.346 0.433 0.833) 2.527 4.425 ( 4.959 3.239 0.005) 5.923 4.493 ( 3.829 -2.911 1.832) 5.147 4.610 ( 3.210 -2.702 4.132) 5.889 4.643 ( 3.517 2.960 1.313) 4.781 4.727 ( 1.320 2.679 -0.044) 2.987 4.738 ( -2.764 0.694 0.968) 3.010 4.799 ( -0.162 -3.408 -2.096) 4.004 4.849 ( -3.025 1.587 -1.294) 3.653 4.950 ( -1.946 -1.429 -2.032) 3.156 5.027 ( -1.683 -2.527 -0.738) 3.125 5.055 ( -0.951 -1.143 4.485) 4.725 5.099 ( -1.103 1.010 2.410) 2.836 5.146 ( -0.345 -0.867 -0.691) 1.161 5.189 ( -3.180 0.883 -1.013) 3.453 5.229 ( -3.078 0.809 -1.259) 3.422 5.441 ( -2.974 0.014 -1.493) 3.328 5.459 ( -2.958 2.246 2.666) 4.572 5.485 ( -1.280 -0.223 -3.047) 3.312 5.540 ( -2.675 4.716 -0.717) 5.469 5.558 ( -5.093 1.817 -1.302) 5.562 5.579 ( -5.397 -2.554 -0.346) 5.981 5.679 ( -3.871 -0.169 2.732) 4.740 5.693 ( -5.902 -0.755 3.943) 7.138 6.130 ( 0.123 4.028 9.983) 10.766 6.324 ( -0.083 -1.000 -1.103) 1.491 6.359 ( -2.724 0.722 -1.292) 3.100 6.404 ( 0.772 -1.201 -0.299) 1.459 6.432 ( -2.423 -1.744 0.714) 3.070 6.440 ( -1.006 -1.555 -0.376) 1.890 6.540 ( 0.521 -0.554 2.683) 2.789 6.565 ( 1.194 0.113 1.707) 2.086 6.817 ( -0.601 0.762 3.394) 3.530 6.869 ( -1.396 -0.363 0.612) 1.567 6.948 ( -9.191 2.401 -1.287) 9.587 7.031 ( -4.344 -0.848 -1.982) 4.850 7.431 ( -2.367 2.764 -0.170) 3.643 7.460 ( -0.910 0.211 0.240) 0.965 7.491 ( -3.616 0.371 -2.875) 4.634 7.604 ( -7.979 -2.609 -1.495) 8.527 8.322 ( 0.129 -0.579 8.006) 8.028 8.357 ( 2.797 -2.640 0.995) 3.972 8.542 ( 0.617 5.093 -7.502) 9.088 8.688 ( -3.088 -1.402 -6.643) 7.459 8.983 ( 5.008 2.433 9.324) 10.859 9.128 ( 9.708 -2.111 3.988) 10.706 9.179 ( 3.867 1.119 3.023) 5.034 9.327 ( -1.022 -4.170 -0.724) 4.354 9.639 ( 7.302 3.978 2.245) 8.613 9.691 ( -1.192 0.469 2.571) 2.872 9.735 ( 6.072 4.355 0.042) 7.473 9.900 ( 10.179 0.347 -12.597) 16.199 9.993 ( 0.572 1.035 2.216) 2.512 10.100 ( 2.950 -1.686 1.661) 3.782 10.192 ( 6.706 0.376 -5.034) 8.394 10.403 ( 3.472 -9.214 -7.952) 12.657 11.437 ( 17.137 2.416 3.838) 17.727 11.662 ( 11.860 -5.693 5.496) 14.257 11.908 ( 19.002 2.462 -12.110) 22.667 12.041 ( 19.590 -1.516 -9.127) 21.665 12.577 ( 1.200 0.941 17.449) 17.515 12.757 ( -4.425 -6.611 19.748) 21.290 13.011 ( -1.120 2.097 2.774) 3.653 13.092 ( -1.349 -1.019 -1.070) 2.001 13.525 ( -1.605 4.727 0.445) 5.012 13.624 ( -1.404 -4.379 4.508) 6.439 13.648 ( -0.935 -2.283 -2.751) 3.695 13.842 ( -1.194 -6.621 -2.267) 7.099 14.044 ( -2.733 0.367 0.956) 2.919 14.064 ( -2.710 1.206 0.551) 3.017 14.154 ( -2.232 1.600 -2.179) 3.506 14.243 ( -8.222 6.096 5.086) 11.430 14.294 ( -3.079 1.339 -1.683) 3.756 14.458 ( -8.960 3.042 6.867) 11.692 14.963 ( -19.753 1.855 -6.041) 20.739 15.198 ( -13.841 -1.795 -13.452) 19.385 15.568 ( -4.948 4.141 -1.877) 6.720 15.601 ( -2.533 2.863 1.340) 4.051 15.738 ( -8.119 -2.468 0.515) 8.502 15.958 ( -11.337 -11.719 -6.499) 17.553 17.156 ( 7.243 5.883 3.266) 9.886 17.557 ( 10.654 -10.279 3.232) 15.153 17.749 ( 7.873 0.088 -0.833) 7.917 17.917 ( 1.549 -7.250 6.747) 10.024 18.395 ( 3.935 3.685 2.206) 5.825 18.588 ( 4.270 -0.559 -3.849) 5.776 19.070 ( -2.555 1.852 -10.239) 10.714 19.121 ( -2.310 0.649 -14.885) 15.077 19.295 ( -3.270 5.399 15.439) 16.680 19.504 ( -5.302 -1.960 8.488) 10.198 19.677 ( -3.373 3.110 -0.755) 4.650 19.706 ( -4.598 1.832 2.432) 5.515 20.392 ( 1.723 5.590 0.195) 5.853 20.456 ( 0.784 -0.277 -1.586) 1.790 20.510 ( -0.633 -1.589 4.130) 4.470 20.702 ( -3.263 -4.640 -3.319) 6.573 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 2.446 1.432 -9.136) 9.565 0.797 ( -1.493 -1.054 -13.606) 13.728 0.852 ( 0.039 -0.590 -15.957) 15.968 0.930 ( -2.026 -2.622 -5.200) 6.166 1.167 ( -0.181 2.259 -3.532) 4.196 1.226 ( 0.203 1.166 -2.663) 2.914 1.268 ( 2.041 1.182 4.886) 5.426 1.426 ( -1.476 -3.840 -4.789) 6.313 1.613 ( 1.541 0.128 0.515) 1.630 1.651 ( -0.517 0.205 4.182) 4.218 1.699 ( 0.348 1.945 -3.245) 3.799 1.791 ( -3.039 0.303 1.743) 3.517 1.909 ( 3.264 -0.628 5.294) 6.251 1.947 ( -0.150 -1.011 1.743) 2.021 2.008 ( 3.206 1.962 1.194) 3.943 2.062 ( -3.534 -0.142 5.040) 6.157 2.101 ( 1.997 2.993 0.814) 3.689 2.206 ( 2.087 -1.104 0.461) 2.405 2.248 ( 2.030 -0.193 2.177) 2.983 2.303 ( -0.059 -0.870 -3.728) 3.829 2.490 ( 3.941 -1.708 8.646) 9.654 2.541 ( 5.507 -1.848 3.577) 6.822 2.695 ( 6.765 0.684 -1.660) 6.999 2.775 ( 5.947 0.285 -0.476) 5.973 2.852 ( 6.665 4.211 2.449) 8.255 2.929 ( -5.858 -1.149 0.188) 5.972 3.008 ( 3.535 -0.879 -2.916) 4.667 3.036 ( 0.459 -2.395 -2.392) 3.416 3.041 ( 0.868 1.291 -0.078) 1.558 3.088 ( -0.227 -1.575 0.606) 1.703 3.142 ( -1.772 -1.822 -4.905) 5.524 3.243 ( -1.465 -0.887 -3.316) 3.732 3.255 ( 5.490 5.388 -2.309) 8.031 3.325 ( 3.608 2.106 2.124) 4.686 3.523 ( 4.938 -3.087 5.063) 7.716 3.550 ( 0.830 2.910 -1.333) 3.307 3.605 ( 2.126 0.491 2.788) 3.540 3.673 ( 3.776 -2.352 0.491) 4.476 3.741 ( 4.238 -0.185 1.312) 4.441 3.779 ( 3.579 -1.494 -2.630) 4.686 3.814 ( 3.341 -5.553 -0.273) 6.486 3.870 ( 1.974 -1.438 -1.463) 2.846 3.971 ( 0.667 -1.793 0.264) 1.931 4.021 ( -4.396 -1.309 -0.032) 4.587 4.132 ( 7.147 5.454 -3.731) 9.734 4.275 ( 2.092 2.476 -4.672) 5.686 4.305 ( 5.091 -1.722 -1.023) 5.471 4.316 ( 3.594 -1.594 -1.249) 4.126 4.419 ( 1.629 0.754 0.423) 1.844 4.529 ( 4.661 1.544 -1.315) 5.083 4.592 ( 3.305 -0.471 2.723) 4.308 4.612 ( -0.676 0.422 1.620) 1.806 4.664 ( -3.976 3.367 -0.335) 5.221 4.687 ( -1.989 3.623 1.947) 4.569 4.716 ( 0.401 -2.135 -1.585) 2.689 4.786 ( -1.148 -0.673 -1.652) 2.122 4.816 ( -1.564 -0.431 2.347) 2.853 4.879 ( -4.768 -0.770 -1.491) 5.055 4.969 ( -3.726 -3.384 1.425) 5.231 4.983 ( -6.608 -2.071 2.799) 7.469 5.065 ( -2.155 -1.385 3.866) 4.638 5.101 ( -4.614 -0.557 -0.673) 4.696 5.130 ( -1.545 -0.907 0.369) 1.830 5.184 ( -1.547 1.323 0.146) 2.040 5.368 ( -4.192 -1.111 -2.173) 4.851 5.399 ( -3.017 -0.204 1.713) 3.475 5.419 ( -4.676 1.592 2.030) 5.340 5.454 ( -2.925 0.369 -0.434) 2.980 5.486 ( -2.411 3.652 -0.779) 4.445 5.497 ( -2.597 1.016 -0.786) 2.898 5.611 ( -2.752 0.094 0.679) 2.836 5.637 ( -1.094 -2.119 1.710) 2.934 6.163 ( 2.775 4.382 4.546) 6.897 6.295 ( -3.016 1.067 0.613) 3.257 6.307 ( -1.478 -0.794 -0.347) 1.713 6.378 ( -2.085 -1.378 0.184) 2.507 6.422 ( -0.010 0.020 1.526) 1.526 6.436 ( 1.731 -0.712 -2.466) 3.096 6.541 ( -0.855 0.155 1.635) 1.852 6.581 ( 0.154 -0.048 1.855) 1.862 6.800 ( -1.197 0.863 1.405) 2.037 6.821 ( -2.893 1.490 0.676) 3.323 6.843 ( -1.427 -0.061 1.047) 1.771 6.937 ( -4.286 -1.744 -1.022) 4.739 7.408 ( -2.148 0.990 -1.596) 2.854 7.449 ( 1.892 0.734 0.375) 2.064 7.473 ( 1.387 -0.483 -2.396) 2.810 7.527 ( -2.376 -1.420 0.380) 2.794 8.352 ( 4.084 0.754 3.495) 5.428 8.437 ( 5.545 -2.679 1.840) 6.427 8.535 ( 0.743 2.392 -5.523) 6.065 8.626 ( -1.166 -1.411 -4.250) 4.627 8.964 ( -5.528 2.916 6.560) 9.060 9.051 ( -12.769 2.093 1.535) 13.030 9.115 ( -7.734 -2.958 1.456) 8.408 9.164 ( -13.145 -2.154 -0.522) 13.331 9.809 ( 9.599 1.940 3.741) 10.484 9.892 ( 11.536 2.091 0.906) 11.759 9.913 ( 10.770 4.294 0.854) 11.626 10.022 ( 1.962 1.865 4.190) 4.989 10.061 ( 5.408 -0.262 -3.880) 6.661 10.182 ( 4.070 0.747 0.820) 4.219 10.313 ( 4.892 -1.775 -7.343) 9.000 10.435 ( 0.235 -7.584 -5.936) 9.633 11.820 ( 19.782 0.751 5.551) 20.560 11.926 ( 13.784 -2.931 8.616) 16.517 12.306 ( 19.159 1.565 -10.976) 22.136 12.425 ( 16.421 -2.667 -8.505) 18.685 12.575 ( -1.265 1.399 12.493) 12.635 12.669 ( -4.619 -1.955 13.197) 14.118 12.985 ( -1.539 1.835 0.097) 2.397 13.057 ( -2.335 -0.907 -3.253) 4.106 13.494 ( -1.310 4.255 1.056) 4.576 13.582 ( -2.818 -2.465 3.658) 5.234 13.629 ( -0.409 -2.518 -3.773) 4.554 13.807 ( -2.232 -7.635 -2.878) 8.459 14.000 ( -1.468 1.055 1.146) 2.140 14.018 ( -1.745 3.269 0.733) 3.777 14.091 ( -3.767 7.062 4.977) 9.425 14.141 ( -1.429 1.101 -2.607) 3.170 14.279 ( -2.960 -0.124 2.275) 3.736 14.323 ( -1.361 0.362 -4.434) 4.653 14.565 ( -17.381 2.409 -7.303) 19.006 14.907 ( -14.335 -5.162 -14.915) 21.322 15.490 ( -2.485 2.470 -1.125) 3.680 15.539 ( -3.141 2.284 -0.214) 3.889 15.590 ( -6.127 -1.357 0.852) 6.333 15.728 ( -10.480 -5.451 -2.693) 12.116 17.346 ( 10.390 6.533 9.964) 15.808 17.721 ( 4.561 -5.408 9.477) 11.826 17.824 ( 1.104 0.163 9.532) 9.597 17.950 ( 1.454 -8.841 10.088) 13.493 18.498 ( 6.212 3.534 -11.681) 13.694 18.665 ( 3.842 -0.019 -10.031) 10.742 18.962 ( -7.358 0.277 -15.168) 16.861 19.019 ( -6.580 -0.958 -15.862) 17.200 19.328 ( 4.210 3.854 14.531) 15.612 19.462 ( 0.682 -0.981 9.088) 9.166 19.609 ( -3.739 1.939 2.713) 5.010 19.616 ( -3.841 2.010 2.560) 5.034 20.426 ( 1.592 3.549 0.376) 3.908 20.482 ( 1.707 -0.612 -1.347) 2.259 20.495 ( -0.788 -0.762 2.958) 3.155 20.637 ( -3.096 -3.659 -2.395) 5.358 ======================= Grid point 58 (25/45) ======================= q-point: ( 0.44 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 0.410 -0.304 -14.351) 14.360 0.765 ( -1.184 -1.224 -16.194) 16.283 0.847 ( 0.264 -2.351 -18.931) 19.078 0.875 ( -2.529 -3.848 -15.319) 15.996 1.194 ( 2.285 4.097 2.354) 5.249 1.228 ( -0.858 3.368 2.675) 4.386 1.311 ( 2.761 -0.477 2.853) 3.999 1.376 ( -3.211 -2.052 0.404) 3.832 1.619 ( 0.267 1.828 0.596) 1.941 1.643 ( -0.966 0.429 3.159) 3.331 1.692 ( 0.389 0.398 -2.021) 2.096 1.738 ( -2.649 -0.022 0.527) 2.701 1.936 ( 0.773 0.645 6.740) 6.815 1.980 ( -3.138 0.816 6.923) 7.645 1.991 ( 3.443 -1.405 7.421) 8.300 2.042 ( -1.101 -1.187 5.471) 5.705 2.172 ( 4.034 2.185 0.378) 4.603 2.229 ( -0.912 1.122 -0.101) 1.449 2.268 ( 0.865 -1.062 -1.547) 2.066 2.287 ( -0.966 -0.319 -3.641) 3.780 2.566 ( 6.419 1.070 7.167) 9.680 2.727 ( -5.752 1.560 3.459) 6.891 2.747 ( 7.321 -3.644 0.821) 8.219 2.826 ( 5.899 1.018 -3.283) 6.827 2.890 ( -0.164 0.379 -3.115) 3.142 2.937 ( -6.025 -3.710 -0.064) 7.076 2.973 ( 3.394 0.580 -2.921) 4.515 3.034 ( -1.107 1.739 -1.360) 2.470 3.050 ( 0.324 2.536 -0.846) 2.693 3.086 ( 0.866 -3.037 -2.733) 4.176 3.157 ( 0.338 -1.689 -1.947) 2.600 3.177 ( -3.079 -2.079 -2.694) 4.589 3.412 ( 7.009 4.884 0.004) 8.543 3.421 ( 6.705 5.378 1.462) 8.719 3.513 ( -3.366 5.631 1.428) 6.714 3.548 ( -3.914 3.314 3.113) 5.999 3.698 ( 5.430 -4.331 3.437) 7.749 3.744 ( 2.844 -4.139 0.986) 5.118 3.809 ( 0.970 -1.724 -2.306) 3.038 3.819 ( 0.524 -3.287 -4.659) 5.726 3.876 ( -0.259 -2.014 -1.529) 2.542 3.901 ( 0.990 -2.842 -1.780) 3.497 3.928 ( 0.669 -4.166 -1.796) 4.586 3.990 ( -1.219 -5.114 -0.001) 5.257 4.302 ( 8.561 6.659 -4.084) 11.589 4.332 ( 4.041 2.494 -2.879) 5.554 4.383 ( 1.223 1.572 0.007) 1.992 4.430 ( 4.688 -0.402 -0.194) 4.709 4.488 ( 1.178 0.926 -2.437) 2.860 4.516 ( 0.737 0.886 -1.336) 1.764 4.571 ( -2.328 0.056 2.005) 3.073 4.591 ( -0.439 2.797 2.197) 3.584 4.638 ( -4.967 -0.819 2.151) 5.474 4.669 ( -0.086 0.466 1.546) 1.617 4.686 ( -0.818 -2.668 1.642) 3.238 4.758 ( -2.521 1.023 -0.866) 2.855 4.779 ( -5.106 -2.786 0.718) 5.861 4.794 ( -2.576 0.737 -2.355) 3.567 4.830 ( -0.297 -0.950 0.050) 0.997 4.900 ( -3.289 -3.411 -0.373) 4.753 5.042 ( -0.053 -2.085 3.998) 4.510 5.051 ( -0.068 -0.455 1.724) 1.785 5.090 ( -1.500 -1.930 0.922) 2.612 5.132 ( -3.916 -0.296 0.919) 4.033 5.316 ( 0.273 0.488 1.106) 1.240 5.349 ( -1.991 1.705 1.367) 2.956 5.385 ( -0.021 0.791 2.331) 2.462 5.406 ( -1.526 2.394 0.791) 2.947 5.429 ( -0.984 3.729 -0.678) 3.916 5.461 ( -2.631 0.888 1.430) 3.124 5.589 ( 0.707 -2.847 -1.349) 3.229 5.614 ( -1.328 -3.325 0.211) 3.586 6.217 ( 2.026 2.765 2.790) 4.420 6.248 ( -1.546 1.262 2.449) 3.159 6.299 ( 0.899 -0.527 0.690) 1.249 6.334 ( -2.223 -1.007 1.567) 2.900 6.437 ( 1.942 2.187 0.741) 3.017 6.483 ( -0.036 1.155 -0.025) 1.156 6.513 ( 0.648 0.499 -2.499) 2.630 6.564 ( -2.048 -0.122 -1.092) 2.324 6.781 ( -0.242 1.371 0.783) 1.597 6.790 ( -0.924 0.558 1.128) 1.562 6.834 ( 0.545 -0.510 0.109) 0.755 6.867 ( -2.653 -1.071 -0.815) 2.975 7.403 ( 1.672 1.081 0.549) 2.065 7.462 ( -3.699 -0.000 1.359) 3.940 7.489 ( 1.352 -1.772 -0.332) 2.254 7.496 ( 0.586 -1.676 -2.302) 2.907 8.502 ( 10.526 1.408 1.366) 10.707 8.595 ( 9.820 -2.462 1.343) 10.212 8.616 ( 6.531 0.910 -2.623) 7.097 8.671 ( 4.497 -1.173 -1.824) 4.992 8.776 ( -12.282 2.649 1.801) 12.693 8.815 ( -7.415 1.305 2.040) 7.801 8.872 ( -14.068 -1.411 0.817) 14.163 8.905 ( -11.585 -1.994 -1.279) 11.825 9.960 ( 4.851 3.445 4.602) 7.522 10.009 ( 0.307 2.834 4.185) 5.064 10.069 ( 4.791 5.574 1.484) 7.498 10.121 ( 0.770 0.550 -0.818) 1.251 10.132 ( 6.871 -1.572 -0.303) 7.055 10.216 ( -1.139 0.780 0.278) 1.408 10.388 ( 2.674 -3.941 -7.910) 9.233 10.425 ( -1.125 -5.886 -6.581) 8.900 12.193 ( 16.463 -0.488 8.739) 18.645 12.199 ( 12.893 -0.538 10.646) 16.729 12.426 ( -8.972 -0.135 10.943) 14.151 12.461 ( -8.779 -2.060 10.897) 14.144 12.706 ( 13.077 2.875 -7.344) 15.271 12.777 ( 12.505 -0.323 -10.331) 16.224 12.918 ( -6.095 1.757 -5.205) 8.205 12.977 ( -6.326 -0.267 -7.893) 10.119 13.483 ( 0.494 2.461 2.429) 3.493 13.519 ( -2.921 -0.134 3.237) 4.362 13.657 ( 3.521 -4.936 -4.357) 7.466 13.746 ( -4.104 -7.962 -4.260) 9.919 13.987 ( 0.317 4.018 1.282) 4.229 14.000 ( -0.322 3.732 0.041) 3.746 14.040 ( -0.734 6.813 1.006) 6.925 14.093 ( -4.628 3.346 1.229) 5.842 14.214 ( 0.156 2.742 0.581) 2.807 14.281 ( -6.049 -0.490 -2.106) 6.424 14.442 ( 6.637 -5.003 -6.613) 10.622 14.639 ( -11.929 -6.843 -11.080) 17.661 15.478 ( 1.471 0.703 -1.133) 1.985 15.493 ( -1.099 1.019 -0.642) 1.630 15.503 ( -2.399 -0.269 0.118) 2.417 15.557 ( -6.254 -1.639 -1.258) 6.586 17.545 ( 8.931 5.522 13.259) 16.913 17.694 ( -5.504 3.426 14.947) 16.292 17.887 ( 4.015 -6.389 9.178) 11.882 17.948 ( -1.728 -7.478 11.231) 13.603 18.641 ( 7.783 2.510 -17.475) 19.294 18.755 ( 5.066 -0.869 -12.853) 13.842 18.804 ( -7.893 1.349 -17.154) 18.931 18.879 ( -6.823 -1.760 -13.797) 15.492 19.423 ( 4.869 2.846 10.671) 12.070 19.500 ( 2.107 0.229 6.288) 6.636 19.521 ( -4.160 2.054 7.376) 8.713 19.556 ( -2.713 0.988 3.329) 4.407 20.455 ( 1.264 1.802 0.956) 2.400 20.478 ( -0.970 0.368 1.876) 2.143 20.524 ( 2.428 -1.404 -1.414) 3.141 20.578 ( -2.833 -2.509 -1.767) 4.177 ======================= Grid point 63 (26/45) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 -5.689 -2.540) 6.230 0.640 ( 0.000 5.689 -2.540) 6.230 0.713 ( 0.000 -7.263 8.393) 11.099 0.713 ( 0.000 7.263 8.393) 11.099 1.127 ( 0.000 -6.663 -1.356) 6.799 1.127 ( 0.000 6.663 -1.356) 6.799 1.177 ( 0.000 -5.135 -9.482) 10.784 1.177 ( 0.000 5.135 -9.482) 10.784 1.577 ( 0.000 -8.745 -2.959) 9.232 1.577 ( 0.000 8.745 -2.959) 9.232 1.732 ( 0.000 -3.673 -7.857) 8.673 1.732 ( 0.000 3.673 -7.857) 8.673 1.944 ( 0.000 -1.265 5.553) 5.695 1.944 ( 0.000 1.265 5.553) 5.695 2.124 ( 0.000 -5.953 3.054) 6.691 2.124 ( 0.000 5.953 3.054) 6.691 2.135 ( 0.000 -2.547 3.531) 4.354 2.135 ( 0.000 2.547 3.531) 4.354 2.254 ( 0.000 -1.050 -1.091) 1.514 2.254 ( 0.000 1.050 -1.091) 1.514 2.431 ( 0.000 -3.541 -0.539) 3.582 2.431 ( 0.000 3.541 -0.539) 3.582 2.466 ( 0.000 -1.821 4.675) 5.017 2.466 ( 0.000 1.821 4.675) 5.017 2.618 ( 0.000 -1.893 1.873) 2.663 2.618 ( 0.000 1.893 1.873) 2.663 2.825 ( 0.000 -0.890 6.688) 6.747 2.825 ( 0.000 0.890 6.688) 6.747 3.095 ( 0.000 -6.685 -8.046) 10.460 3.095 ( 0.000 6.685 -8.046) 10.460 3.172 ( 0.000 -1.867 4.956) 5.296 3.172 ( 0.000 1.867 4.956) 5.296 3.254 ( 0.000 -0.985 -4.245) 4.358 3.254 ( 0.000 0.985 -4.245) 4.358 3.372 ( 0.000 -2.891 -0.965) 3.048 3.372 ( 0.000 2.891 -0.965) 3.048 3.675 ( 0.000 -1.518 -2.955) 3.323 3.675 ( 0.000 1.518 -2.955) 3.323 3.785 ( 0.000 -3.982 9.560) 10.356 3.785 ( 0.000 3.982 9.560) 10.356 3.807 ( 0.000 -0.237 -3.202) 3.210 3.807 ( 0.000 0.237 -3.202) 3.210 3.907 ( 0.000 -1.300 0.281) 1.330 3.907 ( 0.000 1.300 0.281) 1.330 4.153 ( 0.000 -0.598 1.700) 1.802 4.153 ( 0.000 0.598 1.700) 1.802 4.172 ( 0.000 -0.868 1.161) 1.450 4.172 ( 0.000 0.868 1.161) 1.450 4.350 ( 0.000 -0.032 -2.141) 2.141 4.350 ( 0.000 0.032 -2.141) 2.141 4.389 ( 0.000 -3.132 -5.609) 6.425 4.389 ( 0.000 3.132 -5.609) 6.425 4.511 ( 0.000 -0.590 6.679) 6.705 4.511 ( 0.000 0.590 6.679) 6.705 4.869 ( 0.000 -0.704 2.696) 2.786 4.869 ( 0.000 0.704 2.696) 2.786 4.921 ( 0.000 -2.740 -1.547) 3.147 4.921 ( 0.000 2.740 -1.547) 3.147 5.035 ( 0.000 -0.367 1.459) 1.505 5.035 ( 0.000 0.367 1.459) 1.505 5.164 ( 0.000 -0.460 -3.601) 3.630 5.164 ( 0.000 0.460 -3.601) 3.630 5.296 ( 0.000 -1.139 -4.517) 4.658 5.296 ( 0.000 1.139 -4.517) 4.658 5.515 ( 0.000 -2.853 -1.191) 3.092 5.515 ( 0.000 2.853 -1.191) 3.092 5.546 ( 0.000 -2.331 -1.573) 2.812 5.546 ( 0.000 2.331 -1.573) 2.812 5.736 ( 0.000 -7.975 2.778) 8.445 5.736 ( 0.000 7.975 2.778) 8.445 5.830 ( 0.000 -1.670 1.102) 2.001 5.830 ( 0.000 1.670 1.102) 2.001 6.223 ( 0.000 -4.439 3.554) 5.686 6.223 ( 0.000 4.439 3.554) 5.686 6.401 ( 0.000 -0.667 -1.099) 1.285 6.401 ( 0.000 0.667 -1.099) 1.285 6.453 ( 0.000 -0.555 -0.481) 0.735 6.453 ( 0.000 0.555 -0.481) 0.735 6.584 ( 0.000 -0.032 -1.436) 1.436 6.584 ( 0.000 0.032 -1.436) 1.436 6.842 ( 0.000 -0.931 6.709) 6.773 6.842 ( 0.000 0.931 6.709) 6.773 7.195 ( 0.000 -6.779 -6.610) 9.468 7.195 ( 0.000 6.779 -6.610) 9.468 7.656 ( 0.000 -2.491 9.295) 9.623 7.656 ( 0.000 2.491 9.295) 9.623 7.934 ( 0.000 -2.687 -3.350) 4.295 7.934 ( 0.000 2.687 -3.350) 4.295 8.217 ( 0.000 -3.928 4.369) 5.875 8.217 ( 0.000 3.928 4.369) 5.875 8.421 ( 0.000 -2.077 -2.686) 3.395 8.421 ( 0.000 2.077 -2.686) 3.395 8.615 ( 0.000 -2.026 4.630) 5.054 8.615 ( 0.000 2.026 4.630) 5.054 8.768 ( 0.000 -0.202 -3.667) 3.673 8.768 ( 0.000 0.202 -3.667) 3.673 9.731 ( 0.000 -4.654 -5.769) 7.413 9.731 ( 0.000 4.654 -5.769) 7.413 9.815 ( 0.000 -0.142 -2.583) 2.587 9.815 ( 0.000 0.142 -2.583) 2.587 10.030 ( 0.000 -1.899 -0.803) 2.061 10.030 ( 0.000 1.899 -0.803) 2.061 10.087 ( 0.000 -3.206 -1.468) 3.526 10.087 ( 0.000 3.206 -1.468) 3.526 11.244 ( 0.000 -8.861 5.027) 10.188 11.244 ( 0.000 8.861 5.027) 10.188 11.516 ( 0.000 -2.594 -5.249) 5.855 11.516 ( 0.000 2.594 -5.249) 5.855 12.642 ( 0.000 -8.953 27.781) 29.188 12.642 ( 0.000 8.953 27.781) 29.188 13.085 ( 0.000 -2.701 2.619) 3.762 13.085 ( 0.000 2.701 2.619) 3.762 13.613 ( 0.000 -1.801 -1.186) 2.156 13.613 ( 0.000 1.801 -1.186) 2.156 13.711 ( 0.000 -8.215 -3.170) 8.805 13.711 ( 0.000 8.215 -3.170) 8.805 14.121 ( 0.000 -1.785 -1.242) 2.175 14.121 ( 0.000 1.785 -1.242) 2.175 14.246 ( 0.000 -1.311 -7.259) 7.377 14.246 ( 0.000 1.311 -7.259) 7.377 14.947 ( 0.000 -10.796 18.350) 21.290 14.947 ( 0.000 10.796 18.350) 21.290 15.347 ( 0.000 -6.871 5.517) 8.812 15.347 ( 0.000 6.871 5.517) 8.812 15.648 ( 0.000 -0.933 6.450) 6.517 15.648 ( 0.000 0.933 6.450) 6.517 15.892 ( 0.000 -7.442 -0.085) 7.443 15.892 ( 0.000 7.442 -0.085) 7.443 17.241 ( 0.000 -1.057 -16.823) 16.856 17.241 ( 0.000 1.057 -16.823) 16.856 17.530 ( 0.000 -11.389 -24.024) 26.587 17.530 ( 0.000 11.389 -24.024) 26.587 18.386 ( 0.000 -0.555 23.730) 23.736 18.386 ( 0.000 0.555 23.730) 23.736 19.120 ( 0.000 -2.180 -4.644) 5.130 19.120 ( 0.000 2.180 -4.644) 5.130 19.702 ( 0.000 -8.711 4.087) 9.622 19.702 ( 0.000 8.711 4.087) 9.622 19.811 ( 0.000 -1.460 0.211) 1.475 19.811 ( 0.000 1.460 0.211) 1.475 20.457 ( 0.000 -2.913 1.921) 3.490 20.457 ( 0.000 2.913 1.921) 3.490 20.617 ( 0.000 -10.386 -3.894) 11.092 20.617 ( 0.000 10.386 -3.894) 11.092 ======================= Grid point 65 (27/45) ======================= q-point: ( 0.11 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 3.409 -9.664 -5.032) 11.416 0.687 ( 3.409 9.664 -5.032) 11.416 0.789 ( 6.072 -6.921 9.790) 13.439 0.789 ( 6.072 6.921 9.790) 13.439 1.115 ( 1.325 -4.730 -4.946) 6.971 1.115 ( 1.325 4.730 -4.946) 6.971 1.288 ( 7.174 -4.430 -6.862) 10.871 1.288 ( 7.174 4.430 -6.862) 10.871 1.589 ( 1.192 -5.931 -1.622) 6.263 1.589 ( 1.192 5.931 -1.622) 6.263 1.663 ( -3.840 -1.504 -6.744) 7.905 1.663 ( -3.840 1.504 -6.744) 7.905 1.951 ( -0.588 -2.222 4.111) 4.710 1.951 ( -0.588 2.222 4.111) 4.710 2.080 ( -3.931 -3.282 3.004) 5.937 2.080 ( -3.931 3.282 3.004) 5.937 2.142 ( 1.801 -1.500 3.630) 4.320 2.142 ( 1.801 1.500 3.630) 4.320 2.214 ( -2.669 -0.910 -0.317) 2.838 2.214 ( -2.669 0.910 -0.317) 2.838 2.457 ( 2.271 -2.386 0.497) 3.331 2.457 ( 2.271 2.386 0.497) 3.331 2.513 ( 2.714 -2.401 2.928) 4.658 2.513 ( 2.714 2.401 2.928) 4.658 2.687 ( 6.840 -3.310 0.977) 7.661 2.687 ( 6.840 3.310 0.977) 7.661 2.845 ( 1.928 -0.789 5.060) 5.472 2.845 ( 1.928 0.789 5.060) 5.472 3.109 ( 0.584 -4.620 -5.846) 7.474 3.109 ( 0.584 4.620 -5.846) 7.474 3.175 ( 0.652 -0.544 4.967) 5.039 3.175 ( 0.652 0.544 4.967) 5.039 3.270 ( 0.935 -1.688 -5.438) 5.770 3.270 ( 0.935 1.688 -5.438) 5.770 3.379 ( 0.941 -2.196 -0.529) 2.447 3.379 ( 0.941 2.196 -0.529) 2.447 3.673 ( -0.255 -1.613 -3.007) 3.422 3.673 ( -0.255 1.613 -3.007) 3.422 3.724 ( -4.932 -3.160 8.742) 10.523 3.724 ( -4.932 3.160 8.742) 10.523 3.761 ( -1.984 -5.032 -0.052) 5.409 3.761 ( -1.984 5.032 -0.052) 5.409 3.938 ( 2.954 -4.356 -1.776) 5.554 3.938 ( 2.954 4.356 -1.776) 5.554 4.096 ( -0.487 -2.432 -1.200) 2.755 4.096 ( -0.487 2.432 -1.200) 2.755 4.298 ( 0.359 -1.677 -5.179) 5.455 4.298 ( 0.359 1.677 -5.179) 5.455 4.325 ( 5.869 -3.721 1.611) 7.134 4.325 ( 5.869 3.721 1.611) 7.134 4.485 ( 1.402 -3.332 2.765) 4.551 4.485 ( 1.402 3.332 2.765) 4.551 4.548 ( 7.009 -2.205 2.077) 7.636 4.548 ( 7.009 2.205 2.077) 7.636 4.846 ( -1.920 -0.863 1.105) 2.378 4.846 ( -1.920 0.863 1.105) 2.378 4.912 ( -1.112 -3.752 -0.589) 3.958 4.912 ( -1.112 3.752 -0.589) 3.958 5.039 ( 0.144 -0.491 1.199) 1.304 5.039 ( 0.144 0.491 1.199) 1.304 5.152 ( -1.136 -0.940 -2.871) 3.228 5.152 ( -1.136 0.940 -2.871) 3.228 5.279 ( -1.613 -1.406 -3.458) 4.067 5.279 ( -1.613 1.406 -3.458) 4.067 5.498 ( -1.715 -1.944 -0.890) 2.740 5.498 ( -1.715 1.944 -0.890) 2.740 5.542 ( -0.624 -2.768 -1.454) 3.188 5.542 ( -0.624 2.768 -1.454) 3.188 5.708 ( -2.536 -6.293 2.201) 7.132 5.708 ( -2.536 6.293 2.201) 7.132 5.761 ( -5.854 -2.369 1.668) 6.532 5.761 ( -5.854 2.369 1.668) 6.532 6.243 ( 0.867 -4.872 4.762) 6.867 6.243 ( 0.867 4.872 4.762) 6.867 6.393 ( -0.888 -1.322 -0.984) 1.872 6.393 ( -0.888 1.322 -0.984) 1.872 6.440 ( -0.973 -1.027 -0.171) 1.425 6.440 ( -0.973 1.027 -0.171) 1.425 6.550 ( -1.191 -0.971 1.079) 1.878 6.550 ( -1.191 0.971 1.079) 1.878 6.857 ( 0.365 -1.510 3.810) 4.115 6.857 ( 0.365 1.510 3.810) 4.115 7.138 ( -5.536 -3.280 -5.039) 8.173 7.138 ( -5.536 3.280 -5.039) 8.173 7.542 ( -6.504 -0.754 3.817) 7.579 7.542 ( -6.504 0.754 3.817) 7.579 7.723 ( -12.885 -6.891 -1.562) 14.695 7.723 ( -12.885 6.891 -1.562) 14.695 8.291 ( 2.568 -2.052 5.164) 6.122 8.291 ( 2.568 2.052 5.164) 6.122 8.607 ( 6.936 -5.816 -7.076) 11.489 8.607 ( 6.936 5.816 -7.076) 11.489 8.756 ( 15.899 -0.529 5.955) 16.986 8.756 ( 15.899 0.529 5.955) 16.986 9.006 ( 18.092 -5.474 -1.220) 18.941 9.006 ( 18.092 5.474 -1.220) 18.941 9.712 ( 0.467 -3.225 -5.892) 6.733 9.712 ( 0.467 3.225 -5.892) 6.733 9.770 ( -4.031 -1.256 -1.975) 4.661 9.770 ( -4.031 1.256 -1.975) 4.661 10.022 ( -0.213 -2.119 0.304) 2.151 10.022 ( -0.213 2.119 0.304) 2.152 10.140 ( 4.351 -4.754 -1.320) 6.578 10.140 ( 4.351 4.754 -1.320) 6.578 11.309 ( 6.900 -8.137 5.452) 11.981 11.309 ( 6.900 8.137 5.452) 11.981 11.653 ( 12.696 -3.287 -7.896) 15.308 11.653 ( 12.696 3.287 -7.896) 15.308 12.635 ( -0.421 -7.364 25.589) 26.630 12.635 ( -0.421 7.364 25.589) 26.630 13.079 ( -0.637 -2.538 2.476) 3.602 13.079 ( -0.637 2.538 2.476) 3.602 13.611 ( -0.211 -1.800 -1.274) 2.215 13.611 ( -0.211 1.800 -1.274) 2.215 13.703 ( -0.840 -8.274 -3.177) 8.903 13.703 ( -0.840 8.274 -3.177) 8.903 14.099 ( -1.965 -1.157 -0.837) 2.429 14.099 ( -1.965 1.157 -0.837) 2.429 14.234 ( -1.164 -2.169 -6.985) 7.407 14.234 ( -1.164 2.169 -6.985) 7.407 14.702 ( -15.745 -2.570 15.678) 22.368 14.702 ( -15.745 2.570 15.678) 22.368 15.359 ( -6.709 -6.857 -5.205) 10.914 15.359 ( -6.709 6.857 -5.205) 10.914 15.691 ( 2.661 -4.839 5.835) 8.035 15.691 ( 2.661 4.839 5.835) 8.035 15.832 ( -4.916 -6.601 0.296) 8.236 15.832 ( -4.916 6.601 0.296) 8.236 17.199 ( 0.976 -4.982 -8.634) 10.016 17.199 ( 0.976 4.982 -8.634) 10.016 17.668 ( 8.808 -8.871 -14.269) 18.970 17.668 ( 8.808 8.871 -14.269) 18.970 18.419 ( 3.074 -3.843 14.739) 15.538 18.419 ( 3.074 3.843 14.739) 15.538 19.127 ( 0.455 -1.722 -6.143) 6.396 19.127 ( 0.455 1.722 -6.143) 6.396 19.584 ( -9.318 -6.422 6.553) 13.077 19.584 ( -9.318 6.422 6.553) 13.077 19.793 ( -2.416 -0.771 0.506) 2.587 19.793 ( -2.416 0.771 0.506) 2.587 20.459 ( 0.194 -2.310 1.667) 2.855 20.459 ( 0.194 2.310 1.667) 2.855 20.596 ( -1.696 -10.124 -3.231) 10.762 20.596 ( -1.696 10.124 -3.231) 10.762 ======================= Grid point 67 (28/45) ======================= q-point: ( 0.22 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 2.457 -5.929 -9.351) 11.342 0.749 ( 2.457 5.929 -9.351) 11.342 0.879 ( 1.680 -5.022 5.940) 7.958 0.879 ( 1.680 5.022 5.940) 7.958 1.175 ( 3.176 -2.138 -8.020) 8.887 1.175 ( 3.176 2.138 -8.020) 8.887 1.355 ( -0.848 -4.080 -4.180) 5.903 1.355 ( -0.848 4.080 -4.180) 5.903 1.588 ( 1.504 -2.992 0.888) 3.465 1.588 ( 1.504 2.992 0.888) 3.465 1.715 ( 5.284 -3.722 -3.059) 7.151 1.715 ( 5.284 3.722 -3.059) 7.151 1.928 ( -1.282 -1.594 2.067) 2.909 1.928 ( -1.282 1.594 2.067) 2.909 2.021 ( -0.409 -2.349 2.213) 3.253 2.021 ( -0.409 2.349 2.213) 3.253 2.167 ( -0.692 -1.998 2.406) 3.204 2.167 ( -0.692 1.998 2.406) 3.204 2.206 ( 3.060 -2.893 0.817) 4.289 2.206 ( 3.060 2.893 0.817) 4.289 2.479 ( -1.054 -3.933 7.372) 8.421 2.479 ( -1.054 3.933 7.372) 8.421 2.587 ( 6.457 -1.127 -1.445) 6.712 2.587 ( 6.457 1.127 -1.445) 6.712 2.853 ( 6.263 -2.915 -1.002) 6.980 2.853 ( 6.263 2.915 -1.002) 6.980 2.906 ( 5.601 -3.592 -1.788) 6.889 2.906 ( 5.601 3.592 -1.788) 6.889 3.093 ( -2.081 -0.681 -0.556) 2.259 3.093 ( -2.081 0.681 -0.556) 2.259 3.193 ( 0.292 -3.028 3.338) 4.516 3.193 ( 0.292 3.028 3.338) 4.516 3.281 ( 0.805 -2.425 -4.264) 4.971 3.281 ( 0.805 2.425 -4.264) 4.971 3.422 ( 3.303 -3.341 -0.643) 4.742 3.422 ( 3.303 3.341 -0.643) 4.742 3.655 ( -0.030 -3.124 2.151) 3.793 3.655 ( -0.030 3.124 2.151) 3.793 3.674 ( -0.554 -4.937 2.445) 5.537 3.674 ( -0.554 4.937 2.445) 5.537 3.767 ( 2.180 -4.184 0.966) 4.815 3.767 ( 2.180 4.184 0.966) 4.815 4.002 ( 2.067 -4.520 -1.396) 5.162 4.002 ( 2.067 4.520 -1.396) 5.162 4.112 ( 2.692 -3.315 -2.067) 4.745 4.112 ( 2.692 3.315 -2.067) 4.745 4.304 ( -0.005 -1.853 -6.266) 6.534 4.304 ( -0.005 1.853 -6.266) 6.534 4.417 ( 3.858 -3.567 1.771) 5.545 4.417 ( 3.858 3.567 1.771) 5.545 4.517 ( 2.462 -5.033 2.808) 6.267 4.517 ( 2.462 5.033 2.808) 6.267 4.700 ( 6.226 -2.543 1.028) 6.803 4.700 ( 6.226 2.543 1.028) 6.803 4.797 ( -2.896 -0.381 -0.665) 2.996 4.797 ( -2.896 0.381 -0.665) 2.996 4.875 ( -2.268 -3.531 1.114) 4.342 4.875 ( -2.268 3.531 1.114) 4.342 5.024 ( -2.193 -1.542 -0.172) 2.687 5.024 ( -2.193 1.542 -0.172) 2.687 5.120 ( -2.121 -1.330 -0.570) 2.568 5.120 ( -2.121 1.330 -0.570) 2.568 5.232 ( -2.824 -1.553 -1.307) 3.478 5.232 ( -2.824 1.553 -1.307) 3.478 5.444 ( -3.634 -1.081 -0.695) 3.854 5.444 ( -3.634 1.081 -0.695) 3.854 5.507 ( -3.181 -2.386 -1.306) 4.185 5.507 ( -3.181 2.386 -1.306) 4.185 5.635 ( -4.713 -2.319 2.135) 5.669 5.635 ( -4.713 2.319 2.135) 5.669 5.651 ( -3.629 -1.970 1.913) 4.551 5.651 ( -3.629 1.970 1.913) 4.551 6.247 ( 0.321 -6.120 4.970) 7.890 6.247 ( 0.321 6.120 4.970) 7.890 6.374 ( -1.647 -1.542 -3.600) 4.249 6.374 ( -1.647 1.542 -3.600) 4.249 6.419 ( -0.745 -1.300 1.946) 2.456 6.419 ( -0.745 1.300 1.946) 2.456 6.554 ( 0.931 -1.191 1.320) 2.007 6.554 ( 0.931 1.191 1.320) 2.007 6.844 ( -1.347 -1.654 2.844) 3.555 6.844 ( -1.347 1.654 2.844) 3.555 6.999 ( -7.041 -2.172 -1.634) 7.547 6.999 ( -7.041 2.172 -1.634) 7.547 7.465 ( -1.857 -0.174 -1.056) 2.143 7.465 ( -1.857 0.174 -1.056) 2.143 7.534 ( -5.279 -3.726 -1.009) 6.540 7.534 ( -5.279 3.726 -1.009) 6.540 8.321 ( 1.480 -0.758 5.003) 5.273 8.321 ( 1.480 0.758 5.003) 5.273 8.636 ( -2.277 -3.670 -8.172) 9.244 8.636 ( -2.277 3.670 -8.172) 9.244 9.053 ( 7.632 -4.034 7.157) 11.214 9.053 ( 7.632 4.034 7.157) 11.214 9.238 ( 2.567 -3.951 0.659) 4.757 9.238 ( 2.567 3.951 0.659) 4.757 9.688 ( 1.209 -1.003 1.119) 1.929 9.688 ( 1.209 1.003 1.119) 1.929 9.863 ( 11.077 -5.178 -8.825) 15.080 9.863 ( 11.077 5.178 -8.825) 15.080 10.037 ( 2.287 -3.585 2.830) 5.108 10.037 ( 2.287 3.585 2.830) 5.108 10.234 ( 4.309 -4.840 -1.134) 6.578 10.234 ( 4.309 4.840 -1.134) 6.578 11.528 ( 14.423 -6.129 6.202) 16.854 11.528 ( 14.423 6.129 6.202) 16.854 11.982 ( 18.768 -3.868 -10.988) 22.090 11.982 ( 18.768 3.868 -10.988) 22.090 12.632 ( -0.036 -4.552 20.035) 20.546 12.632 ( -0.036 4.552 20.035) 20.546 13.058 ( -1.367 -2.203 1.644) 3.070 13.058 ( -1.367 2.203 1.644) 3.070 13.601 ( -0.867 -1.773 -1.557) 2.513 13.601 ( -0.867 1.773 -1.557) 2.513 13.677 ( -1.678 -8.348 -3.170) 9.086 13.677 ( -1.678 8.348 -3.170) 9.086 14.054 ( -2.106 -0.912 0.321) 2.318 14.054 ( -2.106 0.912 0.321) 2.318 14.202 ( -1.822 -3.118 -5.604) 6.667 14.202 ( -1.822 3.118 -5.604) 6.667 14.437 ( -10.117 -5.146 9.360) 14.712 14.437 ( -10.117 5.146 9.360) 14.712 15.091 ( -17.447 -8.046 -12.908) 23.147 15.091 ( -17.447 8.046 -12.908) 23.147 15.651 ( -5.344 -2.634 1.074) 6.054 15.651 ( -5.344 2.634 1.074) 6.054 15.733 ( -5.327 -7.344 0.629) 9.094 15.733 ( -5.327 7.344 0.629) 9.094 17.325 ( 9.889 -10.227 3.826) 14.732 17.325 ( 9.889 10.227 3.826) 14.732 17.804 ( 4.309 -4.259 1.752) 6.306 17.804 ( 4.309 4.259 1.752) 6.306 18.499 ( 4.528 -5.813 -2.389) 7.746 18.499 ( 4.528 5.813 -2.389) 7.746 19.109 ( -3.339 -1.504 -12.281) 12.815 19.109 ( -3.339 1.504 -12.281) 12.815 19.423 ( -4.567 -5.725 12.906) 14.839 19.423 ( -4.567 5.725 12.906) 14.839 19.722 ( -4.160 -0.734 1.199) 4.391 19.722 ( -4.160 0.734 1.199) 4.391 20.465 ( 0.422 -1.275 1.166) 1.778 20.465 ( 0.422 1.275 1.166) 1.778 20.562 ( -1.540 -8.132 -2.242) 8.575 20.562 ( -1.540 8.132 -2.242) 8.575 ======================= Grid point 69 (29/45) ======================= q-point: ( 0.33 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.223 -2.415 -14.161) 14.367 0.776 ( 0.223 2.415 -14.161) 14.367 0.856 ( -3.107 -2.923 -6.509) 7.782 0.856 ( -3.107 2.923 -6.509) 7.782 1.219 ( 1.958 -1.890 -3.961) 4.806 1.219 ( 1.958 1.890 -3.961) 4.806 1.333 ( -0.709 -4.504 0.333) 4.571 1.333 ( -0.709 4.504 0.333) 4.571 1.638 ( 1.974 -1.599 1.684) 3.048 1.638 ( 1.974 1.599 1.684) 3.048 1.754 ( -1.360 -3.055 0.074) 3.345 1.754 ( -1.360 3.055 0.074) 3.345 1.920 ( 1.162 -1.426 3.991) 4.394 1.920 ( 1.162 1.426 3.991) 4.394 2.047 ( 0.365 -1.187 2.980) 3.229 2.047 ( 0.365 1.187 2.980) 3.229 2.168 ( 1.365 -2.804 0.703) 3.197 2.168 ( 1.365 2.804 0.703) 3.197 2.266 ( 1.696 -2.129 0.175) 2.728 2.266 ( 1.696 2.129 0.175) 2.728 2.491 ( 4.030 -1.895 7.796) 8.978 2.491 ( 4.030 1.895 7.796) 8.978 2.747 ( 8.457 -3.063 -2.981) 9.476 2.747 ( 8.457 3.063 -2.981) 9.476 2.913 ( 0.880 -1.654 -0.168) 1.881 2.913 ( 0.880 1.654 -0.168) 1.881 2.983 ( -2.335 -0.586 -3.914) 4.595 2.983 ( -2.335 0.586 -3.914) 4.595 3.072 ( 2.396 -1.221 -1.508) 3.083 3.072 ( 2.396 1.221 -1.508) 3.083 3.176 ( -1.906 -4.429 -2.487) 5.426 3.176 ( -1.906 4.429 -2.487) 5.426 3.352 ( 6.398 -1.104 3.064) 7.179 3.352 ( 6.398 1.104 3.064) 7.179 3.507 ( 5.396 -3.724 -0.460) 6.572 3.507 ( 5.396 3.724 -0.460) 6.572 3.651 ( -0.004 -3.280 -2.733) 4.270 3.651 ( -0.004 3.280 -2.733) 4.270 3.720 ( 3.180 -2.812 5.410) 6.877 3.720 ( 3.180 2.812 5.410) 6.877 3.817 ( 2.452 -3.273 -0.233) 4.096 3.817 ( 2.452 3.273 -0.233) 4.096 3.979 ( -3.238 -2.132 0.512) 3.910 3.979 ( -3.238 2.132 0.512) 3.910 4.230 ( 7.989 -3.945 -3.349) 9.519 4.230 ( 7.989 3.945 -3.349) 9.519 4.312 ( 1.493 -0.614 -4.056) 4.366 4.312 ( 1.493 0.614 -4.056) 4.366 4.498 ( 3.420 -6.281 -0.257) 7.156 4.498 ( 3.420 6.281 -0.257) 7.156 4.571 ( 2.888 -1.843 0.715) 3.500 4.571 ( 2.888 1.843 0.715) 3.500 4.712 ( -4.214 -0.608 1.426) 4.490 4.712 ( -4.214 0.608 1.426) 4.490 4.780 ( -0.191 -2.983 1.149) 3.203 4.780 ( -0.191 2.983 1.149) 3.203 4.828 ( -2.320 -3.734 0.431) 4.417 4.828 ( -2.320 3.734 0.431) 4.417 4.941 ( -6.102 -2.077 -0.525) 6.467 4.941 ( -6.102 2.077 -0.525) 6.467 5.055 ( -3.483 -1.064 0.804) 3.729 5.055 ( -3.483 1.064 0.804) 3.729 5.176 ( -3.113 -2.470 -0.238) 3.981 5.176 ( -3.113 2.470 -0.238) 3.981 5.366 ( -2.911 -1.553 0.734) 3.380 5.366 ( -2.911 1.553 0.734) 3.380 5.437 ( -2.685 -0.891 -0.818) 2.944 5.437 ( -2.685 0.891 -0.818) 2.944 5.566 ( -2.889 -0.550 1.948) 3.527 5.566 ( -2.889 0.550 1.948) 3.527 5.581 ( -3.096 -0.919 1.112) 3.416 5.581 ( -3.096 0.919 1.112) 3.416 6.263 ( 0.652 -4.014 2.781) 4.926 6.263 ( 0.652 4.014 2.781) 4.926 6.325 ( -2.253 -2.071 -0.384) 3.084 6.325 ( -2.253 2.071 -0.384) 3.084 6.427 ( 1.621 -0.582 -0.408) 1.770 6.427 ( 1.621 0.582 -0.408) 1.770 6.566 ( -0.080 -1.583 0.612) 1.699 6.566 ( -0.080 1.583 0.612) 1.699 6.818 ( -0.992 -1.161 2.129) 2.620 6.818 ( -0.992 1.161 2.129) 2.620 6.885 ( -4.098 -3.105 -0.064) 5.142 6.885 ( -4.098 3.105 -0.064) 5.142 7.436 ( -0.751 -1.496 -0.418) 1.725 7.436 ( -0.751 1.496 -0.418) 1.725 7.491 ( -0.594 -1.773 -1.762) 2.569 7.491 ( -0.594 1.773 -1.762) 2.569 8.383 ( 5.249 -2.253 3.128) 6.512 8.383 ( 5.249 2.253 3.128) 6.512 8.586 ( -0.786 -2.356 -5.047) 5.625 8.586 ( -0.786 2.356 -5.047) 5.625 9.039 ( -6.674 -3.976 3.732) 8.619 9.039 ( -6.674 3.976 3.732) 8.619 9.107 ( -12.584 -2.995 0.575) 12.948 9.107 ( -12.584 2.995 0.575) 12.948 9.860 ( 11.646 -2.504 1.820) 12.051 9.860 ( 11.646 2.504 1.820) 12.051 10.029 ( 4.683 -2.813 -2.062) 5.839 10.029 ( 4.683 2.813 -2.062) 5.839 10.134 ( 6.363 -7.734 0.390) 10.023 10.134 ( 6.363 7.734 0.390) 10.023 10.299 ( 1.902 -2.946 -1.974) 4.024 10.299 ( 1.902 2.946 -1.974) 4.024 11.858 ( 17.335 -2.935 7.874) 19.264 11.858 ( 17.335 2.935 7.874) 19.264 12.359 ( 16.620 -3.276 -9.252) 19.301 12.359 ( 16.620 3.276 -9.252) 19.301 12.619 ( -0.973 -2.566 12.467) 12.766 12.619 ( -0.973 2.566 12.467) 12.766 13.026 ( -1.892 -1.898 -1.443) 3.044 13.026 ( -1.892 1.898 -1.443) 3.044 13.574 ( -1.644 -2.129 -1.781) 3.227 13.574 ( -1.644 2.129 -1.781) 3.227 13.637 ( -2.320 -7.955 -3.032) 8.824 13.637 ( -2.320 7.955 -3.032) 8.824 14.029 ( -0.116 -1.263 1.730) 2.145 14.029 ( -0.116 1.263 1.730) 2.145 14.160 ( -2.518 -2.680 -1.685) 4.045 14.160 ( -2.518 2.680 -1.685) 4.045 14.298 ( -3.520 -4.189 2.091) 5.858 14.298 ( -3.520 4.189 2.091) 5.858 14.730 ( -16.991 -10.912 -12.215) 23.600 14.730 ( -16.991 10.912 -12.215) 23.600 15.546 ( -4.305 -2.481 0.482) 4.992 15.546 ( -4.305 2.481 0.482) 4.992 15.615 ( -5.793 -4.658 -0.188) 7.436 15.615 ( -5.793 4.658 -0.188) 7.436 17.532 ( 9.656 -10.690 9.172) 17.078 17.532 ( 9.656 10.690 9.172) 17.078 17.845 ( -0.021 -2.227 11.002) 11.225 17.845 ( -0.021 2.227 11.002) 11.225 18.595 ( 5.058 -5.202 -13.122) 14.994 18.595 ( 5.058 5.202 -13.122) 14.994 18.989 ( -7.436 -1.753 -14.696) 16.563 18.989 ( -7.436 1.753 -14.696) 16.563 19.414 ( 2.437 -3.670 12.442) 13.199 19.414 ( 2.437 3.670 12.442) 13.199 19.637 ( -4.073 -0.306 3.084) 5.118 19.637 ( -4.073 0.306 3.084) 5.118 20.476 ( 0.705 -0.162 0.627) 0.957 20.476 ( 0.705 0.162 0.627) 0.957 20.535 ( -1.178 -5.568 -1.413) 5.864 20.535 ( -1.178 5.568 -1.413) 5.864 ======================= Grid point 71 (30/45) ======================= q-point: ( 0.44 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.136 -1.525 -16.271) 16.343 0.773 ( 0.136 1.525 -16.271) 16.343 0.797 ( -2.179 -1.610 -14.836) 15.081 0.797 ( -2.179 1.610 -14.836) 15.081 1.269 ( 2.751 -2.323 1.089) 3.762 1.269 ( 2.751 2.323 1.089) 3.762 1.314 ( -1.489 -3.203 1.952) 4.036 1.314 ( -1.490 3.203 1.952) 4.036 1.661 ( 1.123 -0.908 -0.673) 1.593 1.661 ( 1.123 0.908 -0.673) 1.593 1.703 ( -2.857 -2.512 -0.939) 3.919 1.703 ( -2.857 2.512 -0.939) 3.919 1.958 ( 2.249 -1.616 8.547) 8.984 1.958 ( 2.249 1.616 8.547) 8.984 2.010 ( -2.871 -1.702 8.240) 8.890 2.010 ( -2.871 1.702 8.240) 8.890 2.221 ( 3.050 -2.196 -0.884) 3.861 2.221 ( 3.050 2.196 -0.884) 3.861 2.267 ( -1.250 -1.304 -0.793) 1.972 2.267 ( -1.250 1.304 -0.793) 1.972 2.630 ( 8.595 -4.983 4.431) 10.878 2.630 ( 8.595 4.983 4.431) 10.878 2.808 ( -8.360 -4.822 2.170) 9.892 2.808 ( -8.360 4.822 2.170) 9.892 2.906 ( 6.465 -3.882 -4.941) 9.015 2.906 ( 6.465 3.882 -4.941) 9.015 2.984 ( -0.258 -3.411 -4.141) 5.371 2.984 ( -0.258 3.411 -4.141) 5.371 3.097 ( 0.489 -1.506 -0.653) 1.713 3.097 ( 0.489 1.506 -0.653) 1.713 3.130 ( -2.263 -2.482 -2.619) 4.259 3.130 ( -2.263 2.482 -2.619) 4.259 3.500 ( 7.474 -0.584 2.172) 7.805 3.500 ( 7.474 0.584 2.172) 7.805 3.608 ( -0.270 -2.374 1.032) 2.603 3.608 ( -0.270 2.374 1.032) 2.603 3.655 ( 3.038 -6.876 -0.799) 7.560 3.655 ( 3.038 6.876 -0.799) 7.560 3.735 ( -2.260 -2.336 0.998) 3.400 3.735 ( -2.260 2.336 0.998) 3.400 3.861 ( 2.502 -1.040 -1.803) 3.255 3.861 ( 2.502 1.040 -1.803) 3.255 3.920 ( -2.589 -1.550 -0.752) 3.110 3.920 ( -2.589 1.550 -0.752) 3.110 4.382 ( 5.700 -1.568 -2.330) 6.354 4.382 ( 5.700 1.568 -2.330) 6.354 4.404 ( 8.116 -2.970 -2.665) 9.044 4.404 ( 8.116 2.970 -2.665) 9.044 4.514 ( -2.414 -4.095 -0.129) 4.755 4.514 ( -2.414 4.095 -0.129) 4.755 4.580 ( -4.688 -2.360 -1.610) 5.489 4.580 ( -4.688 2.360 -1.610) 5.489 4.662 ( 1.033 -1.347 3.327) 3.735 4.662 ( 1.033 1.347 3.327) 3.735 4.718 ( -3.310 -2.937 2.043) 4.874 4.718 ( -3.310 2.937 2.043) 4.874 4.801 ( -1.479 -3.030 -1.110) 3.550 4.801 ( -1.479 3.030 -1.110) 3.550 4.805 ( -4.236 -1.320 -0.429) 4.457 4.805 ( -4.236 1.320 -0.429) 4.457 5.032 ( 1.298 -1.255 1.032) 2.080 5.032 ( 1.298 1.255 1.032) 2.080 5.095 ( -4.346 -2.333 -0.459) 4.954 5.095 ( -4.346 2.333 -0.459) 4.954 5.356 ( 1.513 -2.355 3.154) 4.216 5.356 ( 1.513 2.355 3.154) 4.216 5.398 ( -1.940 -1.729 2.508) 3.611 5.398 ( -1.940 1.729 2.508) 3.611 5.516 ( -0.980 -4.101 0.071) 4.217 5.516 ( -0.980 4.101 0.071) 4.217 5.533 ( -1.968 -4.262 -0.319) 4.705 5.533 ( -1.968 4.262 -0.319) 4.705 6.269 ( 0.559 -0.797 1.958) 2.187 6.269 ( 0.559 0.797 1.958) 2.187 6.292 ( -1.429 -1.553 2.958) 3.634 6.292 ( -1.429 1.553 2.958) 3.634 6.482 ( 3.448 -1.625 -2.267) 4.435 6.482 ( 3.448 1.625 -2.267) 4.435 6.543 ( -2.216 -1.942 -0.966) 3.101 6.543 ( -2.216 1.942 -0.966) 3.101 6.809 ( 0.237 -1.437 0.862) 1.693 6.809 ( 0.237 1.437 0.862) 1.693 6.829 ( -1.731 -2.404 0.128) 2.965 6.829 ( -1.731 2.404 0.128) 2.965 7.440 ( 1.028 -2.397 0.039) 2.609 7.440 ( 1.028 2.397 0.039) 2.609 7.470 ( -1.602 -0.821 -0.740) 1.946 7.470 ( -1.602 0.821 -0.740) 1.946 8.543 ( 10.341 -2.414 1.324) 10.701 8.543 ( 10.341 2.414 1.324) 10.701 8.641 ( 5.341 -1.471 -2.316) 6.005 8.641 ( 5.341 1.471 -2.316) 6.005 8.830 ( -12.586 -2.270 1.343) 12.859 8.830 ( -12.586 2.270 1.343) 12.859 8.857 ( -10.046 -2.283 0.606) 10.320 8.857 ( -10.046 2.283 0.606) 10.320 10.043 ( 5.565 -3.773 2.119) 7.050 10.043 ( 5.565 3.773 2.119) 7.050 10.085 ( 0.847 -3.086 2.143) 3.851 10.085 ( 0.847 3.086 2.143) 3.851 10.241 ( 4.211 -7.363 -2.417) 8.820 10.241 ( 4.211 7.363 -2.417) 8.820 10.303 ( -1.585 -4.226 -2.926) 5.379 10.303 ( -1.585 4.226 -2.926) 5.379 12.190 ( 14.801 -0.202 10.012) 17.870 12.190 ( 14.801 0.202 10.012) 17.870 12.430 ( -8.179 -0.738 10.511) 13.339 12.430 ( -8.179 0.738 10.511) 13.339 12.759 ( 12.662 -1.792 -8.810) 15.529 12.759 ( 12.662 1.792 -8.810) 15.529 12.955 ( -6.170 -1.642 -6.762) 9.300 12.955 ( -6.170 1.642 -6.762) 9.300 13.555 ( 0.251 -4.098 -1.745) 4.461 13.555 ( 0.251 4.098 -1.745) 4.461 13.586 ( -2.451 -6.665 -2.489) 7.525 13.586 ( -2.451 6.665 -2.489) 7.525 14.051 ( 2.082 -0.737 2.183) 3.105 14.051 ( 2.082 0.737 2.183) 3.105 14.103 ( -2.889 -1.459 1.461) 3.551 14.103 ( -2.889 1.459 1.461) 3.551 14.298 ( 3.450 -6.139 -3.077) 7.685 14.298 ( 3.450 6.139 -3.077) 7.685 14.443 ( -10.992 -10.776 -7.261) 17.019 14.443 ( -10.992 10.776 -7.261) 17.019 15.494 ( -0.641 -0.646 -0.247) 0.943 15.494 ( -0.641 0.646 -0.247) 0.943 15.521 ( -3.213 -1.654 -0.523) 3.651 15.521 ( -3.213 1.654 -0.523) 3.651 17.700 ( 6.894 -8.406 11.771) 16.023 17.700 ( 6.894 8.406 11.771) 16.023 17.807 ( -3.688 -5.407 13.045) 14.594 17.807 ( -3.688 5.407 13.045) 14.594 18.706 ( 6.035 -3.324 -16.206) 17.610 18.706 ( 6.035 3.324 -16.206) 17.610 18.839 ( -7.127 -1.896 -15.669) 17.318 18.839 ( -7.127 1.896 -15.669) 17.318 19.482 ( 3.763 -2.160 9.030) 10.018 19.482 ( 3.763 2.160 9.030) 10.018 19.558 ( -3.826 -1.013 5.890) 7.096 19.558 ( -3.826 1.013 5.890) 7.096 20.493 ( 0.936 -1.359 0.010) 1.651 20.493 ( 0.936 1.359 0.010) 1.651 20.513 ( -1.045 -3.278 -0.680) 3.508 20.513 ( -1.045 3.278 -0.680) 3.508 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 0.000 -18.050) 18.050 0.640 ( 0.000 0.000 18.050) 18.050 0.780 ( 0.000 0.000 -2.085) 2.085 0.780 ( 0.000 0.000 2.085) 2.085 0.866 ( 0.000 0.000 -12.895) 12.895 0.866 ( 0.000 0.000 12.895) 12.895 1.167 ( 0.000 0.000 -6.283) 6.283 1.167 ( 0.000 0.000 6.283) 6.283 1.406 ( 0.000 0.000 -14.714) 14.714 1.406 ( 0.000 0.000 14.714) 14.714 1.912 ( 0.000 0.000 -2.860) 2.860 1.912 ( 0.000 0.000 2.860) 2.860 1.964 ( 0.000 0.000 -1.711) 1.711 1.964 ( 0.000 0.000 1.711) 1.711 2.126 ( 0.000 0.000 -1.427) 1.427 2.126 ( 0.000 0.000 1.427) 1.427 2.207 ( 0.000 0.000 -0.873) 0.873 2.207 ( 0.000 0.000 0.873) 0.873 2.299 ( 0.000 0.000 -3.272) 3.272 2.299 ( 0.000 0.000 3.272) 3.272 2.365 ( 0.000 0.000 -3.118) 3.118 2.365 ( 0.000 0.000 3.118) 3.118 2.409 ( 0.000 0.000 -0.203) 0.203 2.409 ( 0.000 0.000 0.203) 0.203 2.744 ( 0.000 0.000 -13.134) 13.134 2.744 ( 0.000 0.000 13.134) 13.134 2.810 ( 0.000 0.000 -7.436) 7.436 2.810 ( 0.000 0.000 7.436) 7.436 3.161 ( 0.000 0.000 -8.521) 8.521 3.161 ( 0.000 0.000 8.521) 8.521 3.269 ( 0.000 0.000 -6.349) 6.349 3.269 ( 0.000 0.000 6.349) 6.349 3.272 ( 0.000 0.000 -5.804) 5.804 3.272 ( 0.000 0.000 5.804) 5.804 3.387 ( 0.000 0.000 -6.503) 6.503 3.387 ( 0.000 0.000 6.503) 6.503 3.580 ( 0.000 0.000 -4.756) 4.756 3.580 ( 0.000 0.000 4.756) 4.756 3.640 ( 0.000 0.000 -5.911) 5.911 3.640 ( 0.000 0.000 5.911) 5.911 3.875 ( 0.000 0.000 -3.375) 3.375 3.875 ( 0.000 0.000 3.375) 3.375 3.993 ( 0.000 0.000 -1.600) 1.600 3.993 ( 0.000 0.000 1.600) 1.600 4.077 ( 0.000 0.000 -0.855) 0.855 4.077 ( 0.000 0.000 0.855) 0.855 4.123 ( 0.000 0.000 -1.353) 1.353 4.123 ( 0.000 0.000 1.353) 1.353 4.330 ( 0.000 0.000 -0.940) 0.940 4.330 ( 0.000 0.000 0.940) 0.940 4.380 ( 0.000 0.000 -5.623) 5.623 4.380 ( 0.000 0.000 5.623) 5.623 4.736 ( 0.000 0.000 -8.827) 8.827 4.736 ( 0.000 0.000 8.827) 8.827 4.783 ( 0.000 0.000 -3.310) 3.310 4.783 ( 0.000 0.000 3.310) 3.310 4.912 ( 0.000 0.000 -1.113) 1.113 4.912 ( 0.000 0.000 1.113) 1.113 4.995 ( 0.000 0.000 -4.086) 4.086 4.995 ( 0.000 0.000 4.086) 4.086 5.183 ( 0.000 0.000 -1.829) 1.829 5.183 ( 0.000 0.000 1.829) 1.829 5.311 ( 0.000 0.000 -5.860) 5.860 5.311 ( 0.000 0.000 5.860) 5.860 5.449 ( 0.000 0.000 -1.505) 1.505 5.449 ( 0.000 0.000 1.505) 1.505 5.576 ( 0.000 0.000 -2.285) 2.285 5.576 ( 0.000 0.000 2.285) 2.285 5.592 ( 0.000 0.000 -7.012) 7.012 5.592 ( 0.000 0.000 7.012) 7.012 5.922 ( 0.000 0.000 -4.116) 4.116 5.922 ( 0.000 0.000 4.116) 4.116 6.349 ( 0.000 0.000 -0.383) 0.383 6.349 ( 0.000 0.000 0.383) 0.383 6.359 ( 0.000 0.000 -0.343) 0.343 6.359 ( 0.000 0.000 0.343) 0.343 6.505 ( 0.000 0.000 -2.785) 2.785 6.505 ( 0.000 0.000 2.785) 2.785 6.535 ( 0.000 0.000 -0.942) 0.942 6.535 ( 0.000 0.000 0.942) 0.942 6.930 ( 0.000 0.000 -5.408) 5.408 6.930 ( 0.000 0.000 5.408) 5.408 7.076 ( 0.000 0.000 -11.927) 11.927 7.076 ( 0.000 0.000 11.927) 11.927 7.776 ( 0.000 0.000 -0.485) 0.485 7.776 ( 0.000 0.000 0.485) 0.485 7.793 ( 0.000 0.000 -7.546) 7.546 7.793 ( 0.000 0.000 7.546) 7.546 8.304 ( 0.000 0.000 -6.169) 6.169 8.304 ( 0.000 0.000 6.169) 6.169 8.396 ( 0.000 0.000 -0.828) 0.828 8.396 ( 0.000 0.000 0.828) 0.828 8.645 ( 0.000 0.000 -4.885) 4.885 8.645 ( 0.000 0.000 4.885) 4.885 8.790 ( 0.000 0.000 -3.478) 3.478 8.790 ( 0.000 0.000 3.478) 3.478 9.693 ( 0.000 0.000 -12.185) 12.185 9.693 ( 0.000 0.000 12.185) 12.185 9.774 ( 0.000 0.000 -1.934) 1.934 9.774 ( 0.000 0.000 1.934) 1.934 10.012 ( 0.000 0.000 -0.603) 0.603 10.012 ( 0.000 0.000 0.603) 0.603 10.060 ( 0.000 0.000 -2.563) 2.563 10.060 ( 0.000 0.000 2.563) 2.563 11.177 ( 0.000 0.000 -9.445) 9.445 11.177 ( 0.000 0.000 9.445) 9.445 11.536 ( 0.000 0.000 -0.298) 0.298 11.536 ( 0.000 0.000 0.298) 0.298 12.937 ( 0.000 0.000 -13.259) 13.259 12.937 ( 0.000 0.000 13.259) 13.259 13.053 ( 0.000 0.000 -1.782) 1.782 13.053 ( 0.000 0.000 1.782) 1.782 13.606 ( 0.000 0.000 -4.302) 4.302 13.606 ( 0.000 0.000 4.302) 4.302 13.876 ( 0.000 0.000 -2.528) 2.528 13.876 ( 0.000 0.000 2.528) 2.528 14.164 ( 0.000 0.000 -1.323) 1.323 14.164 ( 0.000 0.000 1.323) 1.323 14.182 ( 0.000 0.000 -4.820) 4.820 14.182 ( 0.000 0.000 4.820) 4.820 14.981 ( 0.000 0.000 -16.924) 16.924 14.981 ( 0.000 0.000 16.924) 16.924 15.493 ( 0.000 0.000 -3.036) 3.036 15.493 ( 0.000 0.000 3.036) 3.036 15.720 ( 0.000 0.000 -1.395) 1.395 15.720 ( 0.000 0.000 1.395) 1.395 16.289 ( 0.000 0.000 -20.338) 20.338 16.289 ( 0.000 0.000 20.338) 20.338 17.037 ( 0.000 0.000 -1.413) 1.413 17.037 ( 0.000 0.000 1.413) 1.413 17.445 ( 0.000 0.000 -1.151) 1.151 17.445 ( 0.000 0.000 1.151) 1.151 18.723 ( 0.000 0.000 -15.771) 15.771 18.723 ( 0.000 0.000 15.771) 15.771 18.874 ( 0.000 0.000 -18.743) 18.743 18.874 ( 0.000 0.000 18.743) 18.743 19.607 ( 0.000 0.000 -7.450) 7.450 19.607 ( 0.000 0.000 7.450) 7.450 19.778 ( 0.000 0.000 -6.535) 6.535 19.778 ( 0.000 0.000 6.535) 6.535 20.383 ( 0.000 0.000 -4.402) 4.402 20.383 ( 0.000 0.000 4.402) 4.402 20.706 ( 0.000 0.000 -7.566) 7.566 20.706 ( 0.000 0.000 7.566) 7.566 ======================= Grid point 92 (32/45) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -2.666 0.000 -7.569) 8.025 0.651 ( -2.666 0.000 7.569) 8.025 0.833 ( 10.087 0.000 -3.271) 10.604 0.833 ( 10.087 0.000 3.271) 10.604 0.942 ( 3.957 0.000 -7.244) 8.255 0.942 ( 3.957 0.000 7.244) 8.255 1.156 ( -1.289 0.000 -0.516) 1.388 1.156 ( -1.289 0.000 0.516) 1.388 1.459 ( 6.004 0.000 -7.647) 9.723 1.459 ( 6.004 0.000 7.647) 9.723 1.858 ( -5.253 0.000 -0.667) 5.295 1.858 ( -5.253 0.000 0.667) 5.295 1.984 ( 1.065 0.000 -4.371) 4.499 1.984 ( 1.065 0.000 4.371) 4.499 2.078 ( -3.366 0.000 -1.662) 3.754 2.078 ( -3.366 0.000 1.662) 3.754 2.152 ( -0.354 0.000 -1.831) 1.865 2.152 ( -0.354 0.000 1.831) 1.865 2.313 ( -3.460 0.000 -1.124) 3.638 2.313 ( -3.460 0.000 1.124) 3.638 2.404 ( 1.992 0.000 -0.930) 2.199 2.404 ( 1.992 0.000 0.930) 2.199 2.491 ( 10.367 0.000 -1.272) 10.444 2.491 ( 10.367 0.000 1.272) 10.444 2.768 ( -0.125 0.000 -0.395) 0.414 2.768 ( -0.125 0.000 0.395) 0.414 2.844 ( 5.283 0.000 -1.910) 5.618 2.844 ( 5.283 0.000 1.910) 5.618 3.148 ( -1.137 0.000 -8.867) 8.940 3.148 ( -1.137 0.000 8.867) 8.940 3.207 ( -2.527 0.000 -2.253) 3.385 3.207 ( -2.527 0.000 2.253) 3.385 3.343 ( -2.183 0.000 -3.081) 3.776 3.343 ( -2.183 0.000 3.081) 3.776 3.408 ( 6.329 0.000 -3.373) 7.172 3.408 ( 6.329 0.000 3.373) 7.172 3.551 ( -0.409 0.000 -0.737) 0.843 3.551 ( -0.409 0.000 0.737) 0.843 3.639 ( -0.573 0.000 -9.508) 9.526 3.639 ( -0.573 0.000 9.508) 9.526 3.843 ( -5.997 0.000 -2.166) 6.376 3.843 ( -5.997 0.000 2.166) 6.376 3.969 ( 2.804 0.000 -1.909) 3.393 3.969 ( 2.804 0.000 1.909) 3.393 4.037 ( 1.219 0.000 -2.405) 2.697 4.037 ( 1.219 0.000 2.405) 2.697 4.227 ( 2.214 0.000 -3.366) 4.029 4.227 ( 2.214 0.000 3.366) 4.029 4.316 ( 3.123 0.000 -1.217) 3.352 4.316 ( 3.123 0.000 1.217) 3.352 4.529 ( 9.494 0.000 -4.540) 10.524 4.529 ( 9.494 0.000 4.540) 10.524 4.677 ( -3.904 0.000 -5.849) 7.032 4.677 ( -3.904 0.000 5.849) 7.032 4.796 ( 0.083 0.000 -3.886) 3.887 4.796 ( 0.083 0.000 3.886) 3.887 4.879 ( -2.901 0.000 -0.571) 2.956 4.879 ( -2.901 0.000 0.571) 2.956 5.039 ( 3.671 0.000 -3.145) 4.835 5.039 ( 3.671 0.000 3.145) 4.835 5.181 ( -0.214 0.000 -1.849) 1.862 5.181 ( -0.214 0.000 1.849) 1.862 5.269 ( -3.744 0.000 -4.418) 5.791 5.269 ( -3.744 0.000 4.418) 5.791 5.444 ( -0.369 0.000 -0.795) 0.877 5.444 ( -0.369 0.000 0.795) 0.877 5.517 ( -4.133 0.000 -2.587) 4.876 5.517 ( -4.133 0.000 2.587) 4.876 5.615 ( 0.303 0.000 -0.569) 0.645 5.615 ( 0.303 0.000 0.569) 0.645 5.864 ( -5.283 0.000 -3.614) 6.401 5.864 ( -5.283 0.000 3.614) 6.401 6.326 ( -0.885 0.000 -1.355) 1.618 6.326 ( -0.885 0.000 1.355) 1.618 6.382 ( -0.430 0.000 -4.512) 4.533 6.382 ( -0.430 0.000 4.512) 4.533 6.489 ( -2.164 0.000 -1.200) 2.475 6.489 ( -2.164 0.000 1.200) 2.475 6.554 ( 2.953 0.000 -1.533) 3.327 6.554 ( 2.953 0.000 1.533) 3.327 6.919 ( -1.884 0.000 -2.952) 3.502 6.919 ( -1.884 0.000 2.952) 3.502 7.002 ( -4.429 0.000 -5.601) 7.141 7.002 ( -4.429 0.000 5.601) 7.141 7.552 ( -9.404 0.000 -1.292) 9.492 7.552 ( -9.404 0.000 1.292) 9.492 7.733 ( -12.647 0.000 -10.791) 16.624 7.733 ( -12.647 0.000 10.791) 16.624 8.266 ( 7.947 0.000 -1.800) 8.149 8.266 ( 7.947 0.000 1.800) 8.149 8.600 ( 0.026 0.000 -6.519) 6.519 8.600 ( 0.026 0.000 6.519) 6.519 8.889 ( 11.640 0.000 -1.503) 11.737 8.889 ( 11.640 0.000 1.503) 11.737 8.971 ( 26.736 0.000 -6.098) 27.423 8.971 ( 26.736 0.000 6.098) 27.423 9.641 ( -3.802 0.000 -7.693) 8.581 9.641 ( -3.802 0.000 7.693) 8.581 9.755 ( -1.812 0.000 -4.573) 4.919 9.755 ( -1.812 0.000 4.573) 4.919 10.002 ( -0.032 0.000 -0.310) 0.312 10.002 ( -0.032 0.000 0.310) 0.312 10.127 ( 5.295 0.000 -6.259) 8.199 10.127 ( 5.295 0.000 6.259) 8.199 11.275 ( 9.751 0.000 -10.129) 14.060 11.275 ( 9.751 0.000 10.129) 14.060 11.638 ( 9.677 0.000 -2.044) 9.891 11.638 ( 9.677 0.000 2.044) 9.891 12.927 ( -0.831 0.000 -12.472) 12.500 12.927 ( -0.831 0.000 12.472) 12.500 13.047 ( -0.729 0.000 -1.580) 1.740 13.047 ( -0.729 0.000 1.580) 1.740 13.597 ( -0.902 0.000 -4.474) 4.564 13.597 ( -0.902 0.000 4.474) 4.564 13.883 ( 0.623 0.000 -2.265) 2.349 13.883 ( 0.623 0.000 2.265) 2.349 14.133 ( -2.772 0.000 -0.012) 2.773 14.133 ( -2.772 0.000 0.012) 2.773 14.179 ( -0.416 0.000 -5.622) 5.637 14.179 ( -0.416 0.000 5.622) 5.637 14.812 ( -15.226 0.000 -8.648) 17.511 14.812 ( -15.226 0.000 8.648) 17.511 15.347 ( -19.830 0.000 -0.766) 19.845 15.347 ( -19.830 0.000 0.766) 19.845 15.600 ( -4.998 0.000 -3.977) 6.387 15.600 ( -4.998 0.000 3.977) 6.387 16.084 ( -12.371 0.000 -11.919) 17.179 16.084 ( -12.371 0.000 11.919) 17.179 17.094 ( 8.146 0.000 -10.821) 13.544 17.094 ( 8.146 0.000 10.821) 13.544 17.718 ( 17.116 0.000 -3.557) 17.482 17.718 ( 17.116 0.000 3.557) 17.482 18.710 ( -1.530 0.000 -12.690) 12.782 18.710 ( -1.530 0.000 12.690) 12.782 18.856 ( -1.864 0.000 -14.263) 14.384 18.856 ( -1.864 0.000 14.263) 14.384 19.573 ( -2.824 0.000 -8.811) 9.252 19.573 ( -2.824 0.000 8.811) 9.252 19.723 ( -4.363 0.000 -5.239) 6.818 19.723 ( -4.363 0.000 5.239) 6.818 20.380 ( 0.106 0.000 -4.309) 4.311 20.380 ( 0.106 0.000 4.309) 4.311 20.691 ( -1.458 0.000 -6.818) 6.972 20.691 ( -1.458 0.000 6.818) 6.972 ======================= Grid point 94 (33/45) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -2.174 0.000 -3.277) 3.932 0.603 ( -2.174 0.000 3.277) 3.932 0.879 ( -4.358 0.000 -9.464) 10.419 0.879 ( -4.358 0.000 9.464) 10.419 1.113 ( 7.405 0.000 -6.227) 9.676 1.113 ( 7.405 0.000 6.227) 9.676 1.186 ( 7.171 0.000 -8.254) 10.934 1.186 ( 7.171 0.000 8.254) 10.934 1.587 ( 3.759 0.000 -4.302) 5.713 1.587 ( 3.759 0.000 4.302) 5.713 1.770 ( -1.325 0.000 -3.394) 3.643 1.770 ( -1.325 0.000 3.394) 3.643 1.942 ( -2.876 0.000 -2.416) 3.755 1.942 ( -2.875 0.000 2.416) 3.755 2.070 ( -0.133 0.000 -6.433) 6.435 2.070 ( -0.133 0.000 6.433) 6.435 2.146 ( 0.551 0.000 -4.633) 4.666 2.146 ( 0.551 0.000 4.633) 4.666 2.268 ( -0.936 0.000 -0.921) 1.313 2.268 ( -0.936 0.000 0.921) 1.313 2.496 ( 6.278 0.000 -4.957) 7.999 2.496 ( 6.278 0.000 4.957) 7.999 2.663 ( 5.045 0.000 -3.755) 6.289 2.663 ( 5.045 0.000 3.755) 6.289 2.789 ( 4.270 0.000 -6.960) 8.166 2.789 ( 4.270 0.000 6.960) 8.166 2.961 ( 5.103 0.000 -1.338) 5.275 2.961 ( 5.103 0.000 1.338) 5.275 3.131 ( -0.730 0.000 -3.961) 4.028 3.131 ( -0.730 0.000 3.961) 4.028 3.161 ( -0.893 0.000 -1.928) 2.124 3.161 ( -0.893 0.000 1.928) 2.124 3.243 ( -6.132 0.000 -5.684) 8.361 3.243 ( -6.132 0.000 5.684) 8.361 3.564 ( 6.579 0.000 -6.547) 9.282 3.564 ( 6.579 0.000 6.547) 9.282 3.594 ( 4.369 0.000 -1.439) 4.600 3.594 ( 4.369 0.000 1.439) 4.600 3.644 ( 1.903 0.000 -8.548) 8.757 3.644 ( 1.903 0.000 8.548) 8.757 3.774 ( -0.217 0.000 -2.317) 2.327 3.774 ( -0.217 0.000 2.317) 2.327 3.962 ( -1.351 0.000 -0.949) 1.651 3.962 ( -1.351 0.000 0.949) 1.651 4.117 ( 3.733 0.000 -1.372) 3.977 4.117 ( 3.733 0.000 1.372) 3.977 4.285 ( 2.698 0.000 -2.894) 3.957 4.285 ( 2.698 0.000 2.894) 3.957 4.376 ( 3.316 0.000 -0.227) 3.323 4.376 ( 3.316 0.000 0.227) 3.323 4.613 ( -1.796 0.000 -5.051) 5.361 4.613 ( -1.796 0.000 5.051) 5.361 4.679 ( 2.661 0.000 -2.983) 3.997 4.679 ( 2.661 0.000 2.983) 3.997 4.792 ( 0.387 0.000 -3.559) 3.580 4.792 ( 0.387 0.000 3.559) 3.580 4.827 ( -1.021 0.000 -0.034) 1.022 4.827 ( -1.021 0.000 0.034) 1.022 5.107 ( 2.124 0.000 -0.880) 2.299 5.107 ( 2.124 0.000 0.880) 2.299 5.169 ( -1.349 0.000 -1.676) 2.152 5.169 ( -1.349 0.000 1.676) 2.152 5.187 ( -3.336 0.000 -1.544) 3.676 5.187 ( -3.336 0.000 1.544) 3.676 5.423 ( -4.449 0.000 -2.677) 5.192 5.423 ( -4.449 0.000 2.677) 5.192 5.432 ( -1.104 0.000 -0.894) 1.420 5.432 ( -1.104 0.000 0.894) 1.420 5.578 ( -4.712 0.000 -2.718) 5.440 5.578 ( -4.712 0.000 2.718) 5.440 5.743 ( -5.440 0.000 -1.609) 5.673 5.743 ( -5.440 0.000 1.609) 5.673 6.303 ( -1.764 0.000 -2.553) 3.104 6.303 ( -1.764 0.000 2.553) 3.104 6.341 ( -2.478 0.000 -5.280) 5.833 6.341 ( -2.478 0.000 5.280) 5.833 6.441 ( -1.945 0.000 -0.667) 2.056 6.441 ( -1.945 0.000 0.667) 2.056 6.621 ( 2.423 0.000 -0.007) 2.423 6.621 ( 2.423 0.000 0.007) 2.423 6.852 ( -3.335 0.000 -0.001) 3.335 6.852 ( -3.335 0.000 0.001) 3.335 6.944 ( -2.691 0.000 -4.823) 5.523 6.944 ( -2.691 0.000 4.823) 5.523 7.422 ( -3.971 0.000 -2.045) 4.467 7.422 ( -3.971 0.000 2.045) 4.467 7.544 ( -4.089 0.000 -5.747) 7.053 7.544 ( -4.089 0.000 5.747) 7.053 8.391 ( 2.843 0.000 -0.295) 2.858 8.391 ( 2.843 0.000 0.295) 2.858 8.537 ( -3.135 0.000 -9.183) 9.703 8.537 ( -3.135 0.000 9.183) 9.703 9.118 ( 5.590 0.000 -4.224) 7.006 9.118 ( 5.590 0.000 4.224) 7.006 9.312 ( 0.737 0.000 -5.056) 5.110 9.312 ( 0.737 0.000 5.056) 5.110 9.672 ( 11.460 0.000 -5.917) 12.898 9.672 ( 11.460 0.000 5.917) 12.898 9.745 ( 2.981 0.000 -1.164) 3.200 9.745 ( 2.981 0.000 1.164) 3.200 10.035 ( 3.384 0.000 -4.789) 5.864 10.035 ( 3.384 0.000 4.789) 5.864 10.236 ( 4.779 0.000 -9.880) 10.975 10.236 ( 4.779 0.000 9.880) 10.975 11.567 ( 18.791 0.000 -11.086) 21.818 11.567 ( 18.791 0.000 11.086) 21.818 11.896 ( 15.011 0.000 -6.756) 16.461 11.896 ( 15.011 0.000 6.756) 16.461 12.907 ( -1.322 0.000 -10.825) 10.906 12.907 ( -1.322 0.000 10.825) 10.906 13.016 ( -2.536 0.000 -0.321) 2.556 13.016 ( -2.536 0.000 0.321) 2.556 13.571 ( -1.457 0.000 -4.812) 5.027 13.571 ( -1.457 0.000 4.812) 5.027 13.898 ( 0.702 0.000 -1.410) 1.575 13.898 ( 0.702 0.000 1.410) 1.575 14.055 ( -4.987 0.000 -1.920) 5.344 14.055 ( -4.987 0.000 1.920) 5.344 14.174 ( 0.361 0.000 -5.699) 5.710 14.174 ( 0.361 0.000 5.699) 5.710 14.436 ( -19.828 0.000 -10.489) 22.432 14.436 ( -19.828 0.000 10.489) 22.432 14.902 ( -19.007 0.000 -6.501) 20.088 14.902 ( -19.007 0.000 6.501) 20.088 15.532 ( -3.171 0.000 -2.716) 4.175 15.532 ( -3.171 0.000 2.716) 4.175 15.869 ( -9.814 0.000 -8.212) 12.797 15.869 ( -9.814 0.000 8.212) 12.797 17.327 ( 13.545 0.000 -16.872) 21.636 17.327 ( 13.545 0.000 16.872) 21.636 17.983 ( 8.947 0.000 -5.468) 10.486 17.983 ( 8.947 0.000 5.468) 10.486 18.653 ( -4.074 0.000 -4.376) 5.979 18.653 ( -4.074 0.000 4.376) 5.979 18.800 ( -3.605 0.000 -1.102) 3.769 18.800 ( -3.605 0.000 1.102) 3.769 19.523 ( -1.531 0.000 -9.299) 9.424 19.523 ( -1.531 0.000 9.299) 9.424 19.641 ( -3.353 0.000 -4.740) 5.806 19.641 ( -3.353 0.000 4.740) 5.806 20.397 ( 1.474 0.000 -3.415) 3.720 20.397 ( 1.474 0.000 3.415) 3.720 20.651 ( -2.355 0.000 -5.520) 6.001 20.651 ( -2.355 0.000 5.520) 6.001 ======================= Grid point 96 (34/45) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -1.941 0.000 -2.028) 2.807 0.556 ( -1.941 0.000 2.028) 2.807 0.761 ( -6.415 0.000 -8.460) 10.617 0.761 ( -6.415 0.000 8.460) 10.617 1.218 ( 4.493 0.000 -9.564) 10.567 1.218 ( 4.493 0.000 9.564) 10.567 1.308 ( 1.889 0.000 -6.589) 6.854 1.308 ( 1.889 0.000 6.589) 6.854 1.598 ( 0.091 0.000 -1.367) 1.370 1.598 ( 0.091 0.000 1.367) 1.370 1.785 ( -0.420 0.000 -2.600) 2.634 1.785 ( -0.420 0.000 2.600) 2.634 1.961 ( 5.275 0.000 -1.154) 5.400 1.961 ( 5.275 0.000 1.154) 5.400 2.061 ( 0.068 0.000 -6.699) 6.699 2.061 ( 0.068 0.000 6.699) 6.699 2.159 ( -0.063 0.000 -7.066) 7.066 2.159 ( -0.063 0.000 7.066) 7.066 2.259 ( -0.354 0.000 -1.349) 1.394 2.259 ( -0.354 0.000 1.349) 1.394 2.592 ( 2.891 0.000 -3.090) 4.231 2.592 ( 2.891 0.000 3.090) 4.231 2.745 ( 4.798 0.000 -1.738) 5.103 2.745 ( 4.798 0.000 1.738) 5.103 2.899 ( 4.221 0.000 -7.035) 8.204 2.899 ( 4.221 0.000 7.035) 8.204 3.047 ( 1.641 0.000 -4.137) 4.451 3.047 ( 1.641 0.000 4.137) 4.451 3.090 ( -2.154 0.000 -2.921) 3.629 3.090 ( -2.154 0.000 2.921) 3.629 3.123 ( -3.152 0.000 -2.020) 3.744 3.123 ( -3.152 0.000 2.020) 3.744 3.221 ( 5.067 0.000 -3.467) 6.140 3.221 ( 5.067 0.000 3.467) 6.140 3.604 ( -1.909 0.000 -8.414) 8.627 3.604 ( -1.909 0.000 8.414) 8.627 3.687 ( 4.113 0.000 -0.448) 4.137 3.687 ( 4.113 0.000 0.448) 4.137 3.735 ( 6.021 0.000 -6.733) 9.033 3.735 ( 6.021 0.000 6.733) 9.033 3.824 ( 3.389 0.000 -4.810) 5.884 3.824 ( 3.389 0.000 4.810) 5.884 3.973 ( 2.934 0.000 -1.121) 3.141 3.973 ( 2.934 0.000 1.121) 3.141 4.158 ( 0.759 0.000 -4.995) 5.053 4.158 ( 0.759 0.000 4.995) 5.053 4.334 ( 3.602 0.000 -2.080) 4.159 4.334 ( 3.602 0.000 2.080) 4.159 4.438 ( 1.814 0.000 -1.479) 2.340 4.438 ( 1.814 0.000 1.479) 2.340 4.597 ( -1.178 0.000 -0.239) 1.202 4.597 ( -1.178 0.000 0.239) 1.202 4.663 ( -0.481 0.000 -2.682) 2.725 4.663 ( -0.481 0.000 2.682) 2.725 4.791 ( -1.270 0.000 -3.837) 4.042 4.791 ( -1.270 0.000 3.837) 4.042 4.826 ( -0.994 0.000 -0.644) 1.184 4.826 ( -0.994 0.000 0.644) 1.184 5.072 ( -6.559 0.000 -0.958) 6.628 5.072 ( -6.559 0.000 0.958) 6.628 5.127 ( -1.259 0.000 -1.514) 1.969 5.127 ( -1.259 0.000 1.514) 1.969 5.171 ( 0.570 0.000 -2.159) 2.233 5.171 ( 0.570 0.000 2.159) 2.233 5.373 ( -0.907 0.000 -0.360) 0.976 5.373 ( -0.907 0.000 0.360) 0.976 5.397 ( -1.804 0.000 -2.587) 3.154 5.397 ( -1.804 0.000 2.587) 3.154 5.444 ( -5.926 0.000 -3.276) 6.771 5.444 ( -5.926 0.000 3.276) 6.771 5.663 ( -3.323 0.000 -2.829) 4.364 5.663 ( -3.323 0.000 2.829) 4.364 6.258 ( -1.708 0.000 -5.964) 6.204 6.258 ( -1.708 0.000 5.964) 6.204 6.315 ( -0.573 0.000 -2.715) 2.774 6.315 ( -0.573 0.000 2.715) 2.774 6.422 ( 0.201 0.000 -0.142) 0.246 6.422 ( 0.201 0.000 0.142) 0.246 6.620 ( -2.556 0.000 -2.035) 3.267 6.620 ( -2.556 0.000 2.035) 3.267 6.810 ( -0.837 0.000 -2.140) 2.298 6.810 ( -0.837 0.000 2.140) 2.298 6.882 ( -3.093 0.000 -4.340) 5.330 6.882 ( -3.093 0.000 4.340) 5.330 7.388 ( 0.621 0.000 -1.192) 1.344 7.388 ( 0.621 0.000 1.192) 1.344 7.530 ( 0.379 0.000 -2.456) 2.485 7.530 ( 0.379 0.000 2.456) 2.485 8.405 ( 1.730 0.000 -2.689) 3.198 8.405 ( 1.730 0.000 2.689) 3.198 8.546 ( 3.472 0.000 -4.663) 5.814 8.546 ( 3.472 0.000 4.663) 5.814 9.043 ( -10.313 0.000 -1.787) 10.467 9.043 ( -10.313 0.000 1.787) 10.467 9.162 ( -11.850 0.000 -0.931) 11.887 9.162 ( -11.850 0.000 0.931) 11.887 9.871 ( 8.546 0.000 -0.310) 8.552 9.871 ( 8.546 0.000 0.310) 8.552 9.962 ( 12.528 0.000 -3.895) 13.120 9.962 ( 12.528 0.000 3.895) 13.120 10.109 ( 3.070 0.000 -8.300) 8.850 10.109 ( 3.070 0.000 8.300) 8.850 10.299 ( 1.295 0.000 -9.368) 9.457 10.299 ( 1.295 0.000 9.368) 9.457 11.996 ( 22.486 0.000 -11.274) 25.154 11.996 ( 22.486 0.000 11.274) 25.154 12.210 ( 15.447 0.000 -11.371) 19.181 12.210 ( 15.447 0.000 11.371) 19.181 12.857 ( -4.106 0.000 -10.986) 11.728 12.857 ( -4.106 0.000 10.986) 11.728 12.933 ( -6.034 0.000 -4.051) 7.267 12.933 ( -6.034 0.000 4.051) 7.267 13.550 ( -0.155 0.000 -5.069) 5.071 13.550 ( -0.155 0.000 5.069) 5.071 13.907 ( -1.526 0.000 -1.202) 1.942 13.907 ( -1.526 0.000 1.202) 1.942 13.919 ( -7.167 0.000 -6.616) 9.754 13.919 ( -7.167 0.000 6.616) 9.754 14.112 ( -10.495 0.000 -8.316) 13.391 14.112 ( -10.495 0.000 8.316) 13.391 14.210 ( 3.134 0.000 -5.582) 6.402 14.210 ( 3.134 0.000 5.582) 6.402 14.609 ( -10.852 0.000 -12.334) 16.428 14.609 ( -10.852 0.000 12.334) 16.428 15.474 ( -2.140 0.000 -2.139) 3.026 15.474 ( -2.140 0.000 2.139) 3.026 15.679 ( -8.798 0.000 -5.004) 10.121 15.679 ( -8.798 0.000 5.004) 10.121 17.604 ( 13.456 0.000 -17.891) 22.387 17.604 ( 13.456 0.000 17.891) 22.387 18.087 ( 1.422 0.000 -9.045) 9.157 18.087 ( 1.422 0.000 9.045) 9.157 18.568 ( -3.450 0.000 -2.519) 4.272 18.568 ( -3.450 0.000 2.519) 4.272 18.714 ( -4.802 0.000 -8.163) 9.471 18.714 ( -4.802 0.000 8.163) 9.471 19.516 ( 0.624 0.000 -6.595) 6.625 19.516 ( 0.624 0.000 6.595) 6.625 19.591 ( -1.724 0.000 -3.486) 3.889 19.591 ( -1.724 0.000 3.486) 3.889 20.436 ( 2.355 0.000 -2.709) 3.589 20.436 ( 2.355 0.000 2.709) 3.589 20.600 ( -2.651 0.000 -4.319) 5.067 20.600 ( -2.651 0.000 4.319) 5.067 ======================= Grid point 98 (35/45) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 2.295 0.000 -2.587) 3.458 0.556 ( 2.295 0.000 2.587) 3.458 0.639 ( -5.446 0.000 -4.871) 7.306 0.639 ( -5.446 0.000 4.871) 7.306 1.275 ( 1.314 0.000 -7.467) 7.582 1.275 ( 1.314 0.000 7.467) 7.582 1.299 ( -1.359 0.000 -5.195) 5.370 1.299 ( -1.359 0.000 5.195) 5.370 1.644 ( 4.276 0.000 -0.852) 4.360 1.644 ( 4.276 0.000 0.852) 4.360 1.735 ( -4.001 0.000 -0.955) 4.113 1.735 ( -4.001 0.000 0.955) 4.113 2.051 ( 1.957 0.000 -3.285) 3.824 2.051 ( 1.957 0.000 3.285) 3.824 2.071 ( 0.003 0.000 -1.432) 1.432 2.071 ( 0.003 0.000 1.432) 1.432 2.176 ( 3.014 0.000 -3.436) 4.570 2.176 ( 3.014 0.000 3.436) 4.570 2.237 ( -2.098 0.000 -1.476) 2.565 2.237 ( -2.098 0.000 1.476) 2.565 2.670 ( 5.872 0.000 -2.596) 6.421 2.670 ( 5.872 0.000 2.596) 6.421 2.795 ( -3.358 0.000 -2.935) 4.460 2.795 ( -3.358 0.000 2.935) 4.460 2.925 ( 1.701 0.000 -0.613) 1.808 2.925 ( 1.701 0.000 0.613) 1.808 3.002 ( -4.281 0.000 -1.766) 4.631 3.002 ( -4.281 0.000 1.766) 4.631 3.075 ( 3.542 0.000 -8.904) 9.583 3.075 ( 3.542 0.000 8.904) 9.583 3.137 ( -1.029 0.000 -4.549) 4.663 3.137 ( -1.029 0.000 4.549) 4.663 3.352 ( 7.722 0.000 -0.935) 7.779 3.352 ( 7.722 0.000 0.935) 7.779 3.507 ( -6.980 0.000 -3.765) 7.930 3.507 ( -6.980 0.000 3.765) 7.930 3.772 ( 4.213 0.000 -0.281) 4.222 3.772 ( 4.213 0.000 0.281) 4.222 3.830 ( -0.251 0.000 -2.739) 2.750 3.830 ( -0.251 0.000 2.739) 2.750 3.886 ( 5.920 0.000 -6.322) 8.661 3.886 ( 5.920 0.000 6.322) 8.661 3.999 ( -3.151 0.000 -3.862) 4.984 3.999 ( -3.151 0.000 3.862) 4.984 4.213 ( 6.638 0.000 -4.122) 7.814 4.213 ( 6.638 0.000 4.122) 7.814 4.369 ( -6.369 0.000 -1.701) 6.593 4.369 ( -6.369 0.000 1.701) 6.593 4.490 ( 8.933 0.000 -1.380) 9.039 4.490 ( 8.933 0.000 1.380) 9.039 4.626 ( 2.763 0.000 -3.590) 4.530 4.626 ( 2.763 0.000 3.590) 4.530 4.646 ( -1.172 0.000 -3.808) 3.985 4.646 ( -1.172 0.000 3.808) 3.985 4.731 ( -3.875 0.000 -1.239) 4.068 4.731 ( -3.875 0.000 1.239) 4.068 4.801 ( -0.846 0.000 -2.161) 2.320 4.801 ( -0.846 0.000 2.161) 2.320 4.881 ( -9.654 0.000 -3.900) 10.412 4.881 ( -9.654 0.000 3.900) 10.412 5.140 ( 1.909 0.000 -0.035) 1.909 5.140 ( 1.909 0.000 0.035) 1.909 5.172 ( -0.719 0.000 -1.423) 1.594 5.172 ( -0.719 0.000 1.423) 1.594 5.322 ( -1.472 0.000 -0.225) 1.489 5.322 ( -1.472 0.000 0.225) 1.489 5.341 ( -2.916 0.000 -0.402) 2.944 5.341 ( -2.916 0.000 0.402) 2.944 5.475 ( 5.318 0.000 -8.077) 9.670 5.475 ( 5.318 0.000 8.077) 9.670 5.582 ( -4.834 0.000 -6.371) 7.997 5.582 ( -4.834 0.000 6.371) 7.997 6.257 ( 1.478 0.000 -3.859) 4.132 6.257 ( 1.478 0.000 3.859) 4.132 6.295 ( -1.687 0.000 -3.142) 3.566 6.295 ( -1.687 0.000 3.142) 3.566 6.456 ( 3.213 0.000 -1.503) 3.548 6.456 ( 3.213 0.000 1.503) 3.548 6.540 ( -4.660 0.000 -2.319) 5.205 6.540 ( -4.660 0.000 2.319) 5.205 6.808 ( 0.489 0.000 -2.208) 2.262 6.808 ( 0.489 0.000 2.208) 2.262 6.831 ( -1.838 0.000 -2.826) 3.371 6.831 ( -1.838 0.000 2.826) 3.371 7.434 ( 3.458 0.000 -2.992) 4.573 7.434 ( 3.458 0.000 2.992) 4.573 7.505 ( -2.951 0.000 -1.296) 3.223 7.505 ( -2.951 0.000 1.296) 3.223 8.533 ( 10.609 0.000 -3.082) 11.047 8.533 ( 10.609 0.000 3.082) 11.047 8.664 ( 7.839 0.000 -1.126) 7.919 8.664 ( 7.839 0.000 1.126) 7.919 8.796 ( -12.613 0.000 -2.565) 12.872 8.796 ( -12.613 0.000 2.565) 12.872 8.897 ( -13.131 0.000 -0.444) 13.138 8.897 ( -13.131 0.000 0.444) 13.138 10.020 ( 5.879 0.000 -1.245) 6.009 10.020 ( 5.879 0.000 1.245) 6.009 10.095 ( -0.768 0.000 -1.116) 1.355 10.095 ( -0.768 0.000 1.116) 1.355 10.193 ( 6.445 0.000 -9.018) 11.084 10.193 ( 6.445 0.000 9.018) 11.084 10.287 ( -2.551 0.000 -7.708) 8.119 10.287 ( -2.551 0.000 7.708) 8.119 12.421 ( 18.448 0.000 -9.124) 20.581 12.421 ( 18.448 0.000 9.124) 20.581 12.496 ( 12.240 0.000 -11.816) 17.013 12.496 ( 12.240 0.000 11.816) 17.013 12.729 ( -8.552 0.000 -13.487) 15.970 12.729 ( -8.552 0.000 13.487) 15.970 12.758 ( -11.268 0.000 -9.817) 14.945 12.758 ( -11.268 0.000 9.817) 14.945 13.588 ( 4.217 0.000 -6.331) 7.607 13.588 ( 4.217 0.000 6.331) 7.607 13.721 ( -8.757 0.000 -9.370) 12.825 13.721 ( -8.757 0.000 9.370) 12.825 13.928 ( 1.527 0.000 -0.821) 1.734 13.928 ( 1.527 0.000 0.821) 1.734 13.981 ( -3.914 0.000 -2.216) 4.497 13.981 ( -3.914 0.000 2.216) 4.497 14.303 ( 5.739 0.000 -7.885) 9.753 14.303 ( 5.739 0.000 7.885) 9.753 14.433 ( -7.227 0.000 -10.818) 13.010 14.433 ( -7.227 0.000 10.818) 13.010 15.461 ( 1.213 0.000 -0.596) 1.351 15.461 ( 1.213 0.000 0.596) 1.351 15.530 ( -5.591 0.000 -1.914) 5.909 15.530 ( -5.591 0.000 1.914) 5.909 17.855 ( 11.085 0.000 -17.242) 20.498 17.855 ( 11.085 0.000 17.242) 20.498 18.036 ( -6.310 0.000 -14.801) 16.090 18.036 ( -6.310 0.000 14.801) 16.090 18.547 ( 1.609 0.000 -7.602) 7.771 18.547 ( 1.609 0.000 7.602) 7.771 18.616 ( -4.605 0.000 -9.865) 10.887 18.616 ( -4.605 0.000 9.865) 10.887 19.538 ( 1.281 0.000 -2.961) 3.226 19.538 ( 1.281 0.000 2.961) 3.226 19.563 ( -1.232 0.000 -0.588) 1.365 19.563 ( -1.232 0.000 0.588) 1.365 20.488 ( 2.752 0.000 -2.722) 3.870 20.488 ( 2.752 0.000 2.722) 3.870 20.545 ( -2.798 0.000 -3.347) 4.362 20.545 ( -2.798 0.000 3.347) 4.362 ======================= Grid point 108 (36/45) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.000 5.165 -13.736) 14.675 0.700 ( 0.000 5.165 13.736) 14.675 0.841 ( 0.000 5.603 -13.835) 14.926 0.841 ( 0.000 5.603 13.835) 14.926 0.870 ( 0.000 -0.567 -15.966) 15.977 0.870 ( 0.000 -0.567 15.966) 15.977 1.122 ( 0.000 -4.565 -7.846) 9.078 1.122 ( 0.000 -4.565 7.846) 9.078 1.433 ( 0.000 3.970 -11.574) 12.236 1.433 ( 0.000 3.970 11.574) 12.236 1.813 ( 0.000 -8.809 -3.453) 9.462 1.813 ( 0.000 -8.809 3.453) 9.462 1.999 ( 0.000 3.230 -3.277) 4.601 1.999 ( 0.000 3.230 3.277) 4.601 2.140 ( 0.000 -1.032 -3.728) 3.868 2.140 ( 0.000 -1.032 3.728) 3.868 2.197 ( 0.000 0.714 -1.929) 2.057 2.197 ( 0.000 0.714 1.929) 2.057 2.277 ( 0.000 -2.051 -1.954) 2.833 2.277 ( 0.000 -2.051 1.954) 2.833 2.390 ( 0.000 2.561 -2.621) 3.665 2.390 ( 0.000 2.561 2.621) 3.665 2.436 ( 0.000 1.991 -1.977) 2.805 2.436 ( 0.000 1.991 1.977) 2.805 2.751 ( 0.000 0.956 -11.185) 11.226 2.751 ( 0.000 0.956 11.185) 11.226 2.806 ( 0.000 -0.378 -10.032) 10.039 2.806 ( 0.000 -0.378 10.032) 10.039 3.102 ( 0.000 -3.664 -9.826) 10.487 3.102 ( 0.000 -3.664 9.826) 10.487 3.198 ( 0.000 -5.966 -4.711) 7.602 3.198 ( 0.000 -5.966 4.711) 7.602 3.298 ( 0.000 2.043 -6.421) 6.738 3.298 ( 0.000 2.043 6.421) 6.738 3.379 ( 0.000 -0.981 -6.725) 6.797 3.379 ( 0.000 -0.981 6.725) 6.797 3.640 ( 0.000 3.493 -6.680) 7.538 3.640 ( 0.000 3.493 6.680) 7.538 3.646 ( 0.000 0.760 -4.960) 5.018 3.646 ( 0.000 0.760 4.960) 5.018 3.870 ( 0.000 0.651 -3.399) 3.461 3.870 ( 0.000 0.651 3.399) 3.461 3.965 ( 0.000 -1.804 -1.701) 2.480 3.965 ( 0.000 -1.804 1.701) 2.480 4.145 ( 0.000 4.865 -1.360) 5.052 4.145 ( 0.000 4.865 1.360) 5.052 4.170 ( 0.000 3.591 -2.181) 4.201 4.170 ( 0.000 3.591 2.181) 4.201 4.305 ( 0.000 -2.211 -2.416) 3.275 4.305 ( 0.000 -2.211 2.416) 3.275 4.339 ( 0.000 -3.588 -4.694) 5.908 4.339 ( 0.000 -3.588 4.694) 5.908 4.738 ( 0.000 0.345 -10.541) 10.547 4.738 ( 0.000 0.345 10.541) 10.547 4.769 ( 0.000 -0.957 -9.362) 9.411 4.769 ( 0.000 -0.957 9.362) 9.411 4.934 ( 0.000 1.622 -4.621) 4.898 4.934 ( 0.000 1.622 4.621) 4.898 4.984 ( 0.000 -0.930 -4.142) 4.245 4.984 ( 0.000 -0.930 4.142) 4.245 5.189 ( 0.000 0.414 -2.490) 2.524 5.189 ( 0.000 0.414 2.490) 2.524 5.237 ( 0.000 -3.640 -5.143) 6.301 5.237 ( 0.000 -3.640 5.143) 6.301 5.508 ( 0.000 1.108 -0.318) 1.153 5.508 ( 0.000 1.108 0.318) 1.153 5.551 ( 0.000 -1.961 -2.212) 2.956 5.551 ( 0.000 -1.961 2.212) 2.956 5.653 ( 0.000 6.929 -6.518) 9.513 5.653 ( 0.000 6.929 6.518) 9.513 5.904 ( 0.000 -2.260 -2.413) 3.306 5.904 ( 0.000 -2.260 2.413) 3.306 6.337 ( 0.000 -1.553 -1.743) 2.334 6.337 ( 0.000 -1.553 1.743) 2.334 6.338 ( 0.000 -0.989 -5.008) 5.104 6.338 ( 0.000 -0.989 5.008) 5.104 6.507 ( 0.000 0.297 -3.660) 3.672 6.507 ( 0.000 0.297 3.660) 3.672 6.530 ( 0.000 -0.469 -3.547) 3.578 6.530 ( 0.000 -0.469 3.547) 3.578 6.953 ( 0.000 2.099 -6.458) 6.790 6.953 ( 0.000 2.099 6.458) 6.790 7.055 ( 0.000 -1.852 -11.155) 11.308 7.055 ( 0.000 -1.852 11.155) 11.308 7.804 ( 0.000 2.055 -2.408) 3.166 7.804 ( 0.000 2.055 2.408) 3.166 7.814 ( 0.000 1.557 -7.803) 7.957 7.814 ( 0.000 1.557 7.803) 7.957 8.307 ( 0.000 0.501 -6.963) 6.981 8.307 ( 0.000 0.501 6.963) 6.981 8.375 ( 0.000 -1.898 -1.951) 2.722 8.375 ( 0.000 -1.898 1.951) 2.722 8.661 ( 0.000 1.575 -4.975) 5.219 8.661 ( 0.000 1.575 4.975) 5.219 8.764 ( 0.000 -2.349 -2.960) 3.779 8.764 ( 0.000 -2.349 2.960) 3.779 9.699 ( 0.000 0.783 -9.258) 9.291 9.699 ( 0.000 0.783 9.258) 9.291 9.760 ( 0.000 -1.263 -1.708) 2.124 9.760 ( 0.000 -1.263 1.708) 2.124 10.019 ( 0.000 0.607 -1.168) 1.316 10.019 ( 0.000 0.607 1.168) 1.316 10.052 ( 0.000 -0.704 -2.108) 2.223 10.052 ( 0.000 -0.704 2.108) 2.223 11.242 ( 0.000 5.698 -9.043) 10.688 11.242 ( 0.000 5.698 9.043) 10.688 11.493 ( 0.000 -4.072 -3.466) 5.347 11.493 ( 0.000 -4.072 3.466) 5.347 12.976 ( 0.000 3.547 -13.900) 14.345 12.976 ( 0.000 3.547 13.900) 14.345 13.065 ( 0.000 0.747 -1.453) 1.634 13.065 ( 0.000 0.747 1.453) 1.634 13.594 ( 0.000 -0.563 -2.881) 2.935 13.594 ( 0.000 -0.563 2.881) 2.935 13.781 ( 0.000 -8.108 -5.192) 9.628 13.781 ( 0.000 -8.108 5.192) 9.628 14.146 ( 0.000 -1.279 -1.521) 1.987 14.146 ( 0.000 -1.279 1.521) 1.987 14.158 ( 0.000 -1.731 -4.271) 4.608 14.158 ( 0.000 -1.731 4.271) 4.608 15.078 ( 0.000 8.725 -15.147) 17.480 15.078 ( 0.000 8.725 15.147) 17.480 15.457 ( 0.000 -4.110 -7.922) 8.924 15.457 ( 0.000 -4.110 7.922) 8.924 15.742 ( 0.000 2.203 -2.417) 3.270 15.742 ( 0.000 2.203 2.417) 3.270 16.089 ( 0.000 -15.645 -10.312) 18.738 16.089 ( 0.000 -15.645 10.312) 18.738 17.057 ( 0.000 1.977 -2.285) 3.021 17.057 ( 0.000 1.977 2.285) 3.021 17.274 ( 0.000 -10.288 -16.898) 19.783 17.274 ( 0.000 -10.288 16.898) 19.783 18.798 ( 0.000 4.193 -17.806) 18.293 18.798 ( 0.000 4.193 17.806) 18.293 18.871 ( 0.000 -0.400 -18.666) 18.671 18.871 ( 0.000 -0.400 18.666) 18.671 19.661 ( 0.000 5.007 -6.366) 8.100 19.661 ( 0.000 5.007 6.366) 8.100 19.846 ( 0.000 2.360 -3.979) 4.627 19.846 ( 0.000 2.360 3.979) 4.627 20.394 ( 0.000 3.001 -3.504) 4.614 20.394 ( 0.000 3.001 3.504) 4.614 20.658 ( 0.000 -4.561 -6.839) 8.220 20.658 ( 0.000 -4.561 6.839) 8.220 ======================= Grid point 110 (37/45) ======================= q-point: ( 0.11 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -2.127 5.547 -3.893) 7.103 0.724 ( -2.127 5.547 3.893) 7.103 0.830 ( 4.311 0.064 -8.333) 9.382 0.830 ( 4.311 0.064 8.333) 9.382 0.981 ( 7.627 3.191 -3.494) 8.976 0.981 ( 7.627 3.191 3.494) 8.976 1.154 ( 1.803 -1.292 -1.706) 2.799 1.154 ( 1.803 -1.292 1.706) 2.799 1.469 ( 4.610 2.315 -6.762) 8.505 1.469 ( 4.610 2.315 6.762) 8.505 1.776 ( -3.617 -7.440 -0.541) 8.290 1.776 ( -3.617 -7.440 0.541) 8.290 1.988 ( -0.679 1.695 -3.572) 4.012 1.988 ( -0.679 1.695 3.572) 4.012 2.122 ( -2.301 -0.831 -4.702) 5.300 2.122 ( -2.301 -0.831 4.702) 5.300 2.141 ( -1.514 1.724 -2.230) 3.200 2.141 ( -1.514 1.724 2.230) 3.200 2.265 ( -2.147 -3.197 -1.272) 4.055 2.265 ( -2.147 -3.197 1.272) 4.055 2.436 ( 2.745 2.586 -0.532) 3.808 2.436 ( 2.745 2.586 0.532) 3.808 2.510 ( 7.351 1.011 -3.168) 8.068 2.510 ( 7.351 1.011 3.168) 8.068 2.779 ( 1.110 1.030 -5.755) 5.951 2.779 ( 1.110 1.030 5.755) 5.951 2.833 ( 3.541 -0.725 -4.915) 6.101 2.833 ( 3.541 -0.725 4.915) 6.101 3.099 ( 0.173 -2.758 -8.991) 9.406 3.099 ( 0.173 -2.758 8.991) 9.406 3.191 ( -1.219 -2.155 -2.758) 3.706 3.191 ( -1.219 -2.155 2.758) 3.706 3.336 ( 0.866 -1.124 -2.721) 3.068 3.336 ( 0.866 -1.124 2.721) 3.068 3.374 ( 1.541 -1.951 -2.839) 3.773 3.374 ( 1.541 -1.951 2.839) 3.773 3.601 ( -0.417 3.405 -1.889) 3.916 3.601 ( -0.417 3.405 1.889) 3.916 3.667 ( 0.043 2.135 -7.382) 7.685 3.667 ( 0.043 2.135 7.382) 7.685 3.853 ( -3.719 0.747 -3.442) 5.122 3.853 ( -3.719 0.747 3.442) 5.122 3.941 ( 0.515 -1.717 -3.684) 4.097 3.941 ( 0.515 -1.717 3.684) 4.097 4.072 ( 0.612 2.790 -3.339) 4.394 4.072 ( 0.612 2.790 3.339) 4.394 4.214 ( -1.441 -2.511 -4.164) 5.072 4.214 ( -1.441 -2.511 4.164) 5.072 4.336 ( 5.991 2.815 -1.160) 6.720 4.336 ( 5.991 2.815 1.160) 6.720 4.492 ( 8.260 -3.320 -4.403) 9.932 4.492 ( 8.260 -3.320 4.403) 9.932 4.694 ( -2.419 1.777 -5.227) 6.027 4.694 ( -2.419 1.777 5.227) 6.027 4.783 ( 0.208 -1.257 -4.317) 4.501 4.783 ( 0.208 -1.257 4.317) 4.501 4.908 ( -2.303 2.436 -4.436) 5.560 4.908 ( -2.303 2.436 4.436) 5.560 5.015 ( 2.615 -2.009 -3.823) 5.049 5.015 ( 2.615 -2.009 3.823) 5.049 5.182 ( -0.686 0.038 -2.075) 2.186 5.182 ( -0.686 0.038 2.075) 2.186 5.221 ( -1.452 -2.332 -4.023) 4.872 5.221 ( -1.452 -2.332 4.023) 4.872 5.480 ( -2.293 0.951 -0.749) 2.594 5.480 ( -2.293 0.951 0.749) 2.594 5.559 ( 0.165 -0.987 -1.527) 1.826 5.559 ( 0.165 -0.987 1.527) 1.826 5.615 ( -3.415 5.412 -5.109) 8.189 5.615 ( -3.415 5.412 5.109) 8.189 5.848 ( -4.963 -2.058 -2.103) 5.770 5.848 ( -4.963 -2.058 2.103) 5.770 6.320 ( -0.338 -0.089 -3.014) 3.035 6.320 ( -0.338 -0.089 3.014) 3.035 6.372 ( 0.275 -1.241 -2.420) 2.733 6.372 ( 0.275 -1.241 2.420) 2.733 6.489 ( -1.773 0.293 -1.969) 2.666 6.489 ( -1.773 0.293 1.969) 2.666 6.538 ( 1.603 -1.354 -1.970) 2.878 6.538 ( 1.603 -1.354 1.970) 2.878 6.941 ( -1.773 1.813 -4.262) 4.959 6.941 ( -1.773 1.813 4.262) 4.959 7.001 ( -3.638 -0.379 -6.064) 7.082 7.001 ( -3.638 -0.379 6.064) 7.082 7.583 ( -10.076 2.826 -1.631) 10.592 7.583 ( -10.076 2.826 1.631) 10.592 7.712 ( -12.246 -2.048 -8.855) 15.250 7.712 ( -12.246 -2.048 8.855) 15.250 8.317 ( 6.679 4.646 -3.718) 8.946 8.317 ( 6.679 4.646 3.718) 8.946 8.554 ( 1.071 -4.277 -7.097) 8.355 8.554 ( 1.071 -4.277 7.097) 8.355 8.892 ( 13.641 0.388 -2.135) 13.812 8.892 ( 13.641 0.388 2.135) 13.812 8.947 ( 23.502 -1.913 -4.236) 23.957 8.947 ( 23.502 -1.913 4.236) 23.957 9.663 ( -2.648 1.910 -5.378) 6.292 9.663 ( -2.648 1.910 5.378) 6.292 9.743 ( -1.606 -1.155 -3.944) 4.412 9.743 ( -1.606 -1.155 3.944) 4.412 10.018 ( 0.719 1.529 -2.067) 2.670 10.018 ( 0.719 1.529 2.067) 2.670 10.107 ( 4.624 -1.788 -5.141) 7.142 10.107 ( 4.624 -1.788 5.141) 7.142 11.334 ( 9.217 5.313 -9.975) 14.583 11.334 ( 9.217 5.313 9.975) 14.583 11.590 ( 9.325 -4.480 -5.001) 11.490 11.590 ( 9.325 -4.480 5.001) 11.490 12.964 ( -1.098 3.336 -13.027) 13.492 12.964 ( -1.098 3.336 13.027) 13.492 13.057 ( -0.972 0.498 -1.591) 1.930 13.057 ( -0.972 0.498 1.591) 1.930 13.586 ( -0.749 -0.428 -3.053) 3.173 13.586 ( -0.749 -0.428 3.053) 3.173 13.777 ( -0.436 -8.620 -5.278) 10.117 13.777 ( -0.436 -8.620 5.278) 10.117 14.120 ( -2.118 -0.747 -1.716) 2.826 14.120 ( -2.118 -0.747 1.716) 2.826 14.154 ( -0.521 -1.970 -4.789) 5.204 14.154 ( -0.521 -1.970 4.789) 5.204 14.902 ( -15.278 7.820 -7.176) 18.603 14.902 ( -15.278 7.820 7.176) 18.603 15.263 ( -19.294 -6.884 -2.688) 20.661 15.263 ( -19.294 -6.884 2.688) 20.661 15.670 ( -4.019 5.503 -1.030) 6.892 15.670 ( -4.019 5.503 1.030) 6.892 15.980 ( -7.541 -8.438 -7.508) 13.580 15.980 ( -7.541 -8.438 7.508) 13.580 17.141 ( 9.425 4.471 -11.804) 15.753 17.141 ( 9.425 4.471 11.804) 15.753 17.522 ( 17.192 -13.685 -15.165) 26.699 17.522 ( 17.192 -13.685 15.165) 26.699 18.771 ( -2.694 3.656 -14.294) 14.998 18.771 ( -2.694 3.656 14.294) 14.998 18.852 ( -1.921 -0.533 -13.598) 13.744 18.852 ( -1.921 -0.533 13.598) 13.744 19.630 ( -2.643 4.813 -7.477) 9.276 19.630 ( -2.643 4.813 7.477) 9.276 19.778 ( -5.584 2.325 -3.057) 6.777 19.778 ( -5.584 2.325 3.057) 6.777 20.398 ( 0.478 2.996 -2.755) 4.097 20.398 ( 0.478 2.996 2.755) 4.097 20.645 ( -1.287 -4.418 -6.158) 7.687 20.645 ( -1.287 -4.418 6.158) 7.687 ======================= Grid point 112 (38/45) ======================= q-point: ( 0.22 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -3.645 5.109 -5.125) 8.102 0.666 ( -3.645 5.109 5.125) 8.102 0.839 ( -3.381 -2.787 -12.824) 13.552 0.839 ( -3.381 -2.787 12.824) 13.552 1.163 ( 4.965 2.481 -7.743) 9.527 1.163 ( 4.965 2.481 7.743) 9.527 1.200 ( 6.370 1.442 -8.657) 10.844 1.200 ( 6.370 1.442 8.657) 10.844 1.586 ( 4.259 0.700 -2.053) 4.779 1.586 ( 4.259 0.700 2.053) 4.779 1.727 ( 0.860 -3.297 -4.272) 5.465 1.727 ( 0.860 -3.297 4.272) 5.465 1.961 ( -1.225 1.746 -2.751) 3.481 1.961 ( -1.225 1.746 2.751) 3.481 2.076 ( -2.171 -1.424 -5.098) 5.721 2.076 ( -2.171 -1.424 5.098) 5.721 2.149 ( 1.901 1.350 -3.795) 4.454 2.149 ( 1.901 1.350 3.795) 4.454 2.238 ( -0.212 -2.492 -0.970) 2.682 2.238 ( -0.212 -2.492 0.970) 2.682 2.525 ( 5.462 2.480 -3.845) 7.125 2.525 ( 5.462 2.480 3.845) 7.125 2.630 ( 3.735 -2.055 -2.792) 5.096 2.630 ( 3.735 -2.055 2.792) 5.096 2.827 ( 4.682 2.001 -5.173) 7.259 2.827 ( 4.682 2.001 5.173) 7.259 2.903 ( 2.719 -3.892 -2.129) 5.203 2.903 ( 2.719 -3.892 2.129) 5.203 3.122 ( 1.449 -0.484 -2.758) 3.153 3.122 ( 1.449 -0.484 2.758) 3.153 3.155 ( -1.442 0.260 -4.216) 4.463 3.155 ( -1.442 0.260 4.216) 4.463 3.277 ( -3.892 2.248 -6.900) 8.235 3.277 ( -3.892 2.248 6.900) 8.235 3.464 ( 5.196 -6.745 -3.788) 9.319 3.464 ( 5.196 -6.745 3.788) 9.319 3.628 ( 2.069 2.466 -4.316) 5.385 3.628 ( 2.069 2.466 4.316) 5.385 3.695 ( 3.089 2.760 -5.700) 7.046 3.695 ( 3.089 2.760 5.700) 7.046 3.807 ( 0.214 2.502 -4.288) 4.969 3.807 ( 0.214 2.502 4.288) 4.969 3.940 ( -0.315 -2.103 -4.897) 5.339 3.940 ( -0.315 -2.103 4.897) 5.339 4.123 ( 2.809 0.928 -3.146) 4.319 4.123 ( 2.809 0.928 3.146) 4.319 4.237 ( 2.632 -3.668 -4.153) 6.134 4.237 ( 2.632 -3.668 4.153) 6.134 4.415 ( 2.683 2.996 -1.680) 4.358 4.415 ( 2.683 2.996 1.680) 4.358 4.585 ( 1.018 -3.344 -5.308) 6.355 4.585 ( 1.018 -3.344 5.308) 6.355 4.702 ( 2.662 1.940 -2.601) 4.197 4.702 ( 2.662 1.940 2.601) 4.197 4.768 ( -2.010 -0.548 -1.119) 2.365 4.768 ( -2.010 -0.548 1.119) 2.365 4.868 ( -0.786 3.044 -4.849) 5.779 4.868 ( -0.786 3.044 4.849) 5.779 5.056 ( 0.399 -4.080 -2.943) 5.046 5.056 ( 0.399 -4.080 2.943) 5.046 5.158 ( -1.898 -0.496 -0.706) 2.084 5.158 ( -1.898 -0.496 0.706) 2.084 5.186 ( -1.548 -0.147 -1.870) 2.432 5.186 ( -1.548 -0.147 1.870) 2.432 5.423 ( -3.171 0.787 -1.448) 3.574 5.423 ( -3.171 0.787 1.448) 3.574 5.527 ( -4.453 2.208 -2.766) 5.688 5.527 ( -4.453 2.208 2.766) 5.688 5.545 ( -2.430 1.454 -0.969) 2.993 5.545 ( -2.430 1.454 0.969) 2.993 5.733 ( -5.495 -1.287 -0.993) 5.730 5.733 ( -5.495 -1.287 0.993) 5.730 6.301 ( -1.820 0.073 -3.206) 3.687 6.301 ( -1.820 0.073 3.206) 3.687 6.341 ( -2.045 -0.395 -1.612) 2.634 6.341 ( -2.045 -0.395 1.612) 2.634 6.457 ( -1.031 1.731 -1.425) 2.468 6.457 ( -1.031 1.731 1.425) 2.468 6.583 ( 1.884 -3.099 -1.711) 4.010 6.583 ( 1.884 -3.099 1.711) 4.010 6.880 ( -3.308 2.162 -1.403) 4.193 6.880 ( -3.308 2.162 1.403) 4.193 6.944 ( -2.800 -0.282 -3.902) 4.811 6.944 ( -2.800 -0.282 3.902) 4.811 7.442 ( -4.326 1.829 -1.447) 4.915 7.442 ( -4.326 1.829 1.447) 4.915 7.530 ( -4.247 -1.365 -4.648) 6.442 7.530 ( -4.247 -1.365 4.648) 6.442 8.411 ( 1.901 1.840 -4.237) 4.995 8.411 ( 1.901 1.840 4.237) 4.995 8.514 ( -2.358 -2.090 -8.885) 9.427 8.514 ( -2.358 -2.090 8.885) 9.427 9.139 ( 5.494 1.957 -4.261) 7.223 9.139 ( 5.494 1.957 4.261) 7.223 9.271 ( 2.632 -3.389 -4.654) 6.330 9.271 ( 2.632 -3.389 4.654) 6.330 9.696 ( 9.466 1.794 -4.968) 10.840 9.696 ( 9.466 1.794 4.968) 10.840 9.744 ( 4.013 -0.238 -1.247) 4.209 9.744 ( 4.013 -0.238 1.247) 4.209 10.065 ( 3.824 2.795 -5.482) 7.245 10.065 ( 3.824 2.795 5.482) 7.245 10.209 ( 4.713 -2.545 -8.202) 9.796 10.209 ( 4.713 -2.545 8.202) 9.796 11.612 ( 17.944 4.240 -11.387) 21.671 11.612 ( 17.944 4.240 11.387) 21.671 11.847 ( 15.374 -4.552 -8.615) 18.202 11.847 ( 15.374 -4.552 8.615) 18.202 12.934 ( -1.965 2.531 -11.256) 11.703 12.934 ( -1.965 2.531 11.256) 11.703 13.020 ( -2.889 -0.055 -3.007) 4.170 13.020 ( -2.889 -0.055 3.007) 4.170 13.565 ( -1.321 -0.156 -3.352) 3.606 13.565 ( -1.321 -0.156 3.352) 3.606 13.758 ( -1.706 -9.634 -5.692) 11.319 13.758 ( -1.706 -9.634 5.692) 11.319 14.071 ( -2.501 0.708 -1.987) 3.271 14.071 ( -2.501 0.708 1.987) 3.271 14.145 ( -0.083 -2.404 -4.898) 5.456 14.145 ( -0.083 -2.404 4.898) 5.456 14.548 ( -17.771 8.786 -8.688) 21.645 14.548 ( -17.771 8.786 8.688) 21.645 14.858 ( -17.745 -4.180 -8.644) 20.176 14.858 ( -17.745 -4.180 8.644) 20.176 15.590 ( -4.265 4.924 -1.900) 6.786 15.590 ( -4.265 4.924 1.900) 6.786 15.819 ( -8.415 -4.437 -6.007) 11.251 15.819 ( -8.415 -4.437 6.007) 11.251 17.388 ( 13.697 5.894 -16.352) 22.130 17.388 ( 13.697 5.894 16.352) 22.130 17.823 ( 11.781 -12.510 -10.529) 20.153 17.823 ( 11.781 -12.510 10.529) 20.153 18.691 ( -5.063 2.784 -9.095) 10.775 18.691 ( -5.063 2.784 9.095) 10.775 18.790 ( -4.163 -1.190 -4.649) 6.353 18.790 ( -4.163 -1.190 4.649) 6.353 19.578 ( -1.979 4.274 -8.589) 9.796 19.578 ( -1.979 4.274 8.589) 9.796 19.672 ( -4.200 1.727 -5.059) 6.798 19.672 ( -4.200 1.727 5.059) 6.798 20.416 ( 1.308 2.473 -1.817) 3.336 20.416 ( 1.308 2.473 1.817) 3.336 20.610 ( -1.952 -3.807 -4.866) 6.480 20.610 ( -1.952 -3.807 4.866) 6.480 ======================= Grid point 114 (39/45) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -3.947 2.546 -3.049) 5.600 0.581 ( -3.947 2.546 3.049) 5.600 0.731 ( -6.470 -2.777 -8.068) 10.708 0.731 ( -6.470 -2.777 8.068) 10.708 1.240 ( 4.016 1.485 -7.289) 8.454 1.240 ( 4.016 1.485 7.289) 8.454 1.296 ( 1.838 -1.104 -4.417) 4.910 1.296 ( 1.838 -1.104 4.417) 4.910 1.623 ( 0.456 2.630 -1.257) 2.950 1.623 ( 0.456 2.630 1.257) 2.950 1.760 ( -0.327 -2.222 -3.442) 4.110 1.760 ( -0.327 -2.222 3.442) 4.110 1.999 ( 5.054 2.881 -1.413) 5.987 1.999 ( 5.054 2.881 1.413) 5.987 2.056 ( 0.603 -0.155 -4.405) 4.449 2.056 ( 0.603 -0.155 4.405) 4.449 2.177 ( 0.506 1.307 -5.764) 5.932 2.177 ( 0.506 1.307 5.764) 5.932 2.243 ( 0.183 -1.549 -2.222) 2.714 2.243 ( 0.183 -1.549 2.222) 2.714 2.608 ( 2.733 1.616 -1.682) 3.593 2.608 ( 2.733 1.616 1.682) 3.593 2.714 ( 5.629 -2.278 -3.335) 6.928 2.714 ( 5.629 -2.278 3.335) 6.928 2.904 ( 1.047 -0.806 -2.683) 2.991 2.904 ( 1.047 -0.806 2.683) 2.991 2.976 ( 4.142 -3.777 -1.805) 5.889 2.976 ( 4.142 -3.777 1.805) 5.889 3.086 ( -2.942 0.770 -1.066) 3.222 3.086 ( -2.942 0.770 1.066) 3.222 3.139 ( -2.398 -0.606 -5.472) 6.005 3.139 ( -2.398 -0.606 5.472) 6.005 3.285 ( 5.678 5.808 -5.317) 9.707 3.285 ( 5.678 5.808 5.317) 9.707 3.579 ( 5.214 -5.741 -5.756) 9.658 3.579 ( 5.214 -5.741 5.756) 9.658 3.653 ( 0.833 0.863 -4.123) 4.294 3.653 ( 0.833 0.863 4.123) 4.294 3.745 ( 1.564 -0.321 -3.223) 3.596 3.745 ( 1.564 -0.321 3.223) 3.596 3.833 ( 0.908 1.799 -2.546) 3.247 3.833 ( 0.908 1.799 2.546) 3.247 3.974 ( 3.055 -1.091 -2.870) 4.331 3.974 ( 3.055 -1.091 2.870) 4.331 4.166 ( 2.287 1.667 -4.905) 5.663 4.166 ( 2.287 1.667 4.905) 5.663 4.297 ( 4.069 -2.988 -0.101) 5.049 4.297 ( 4.069 -2.988 0.101) 5.049 4.461 ( 1.812 2.158 -3.383) 4.402 4.461 ( 1.812 2.158 3.383) 4.402 4.624 ( 2.389 -1.792 -0.440) 3.019 4.624 ( 2.389 -1.792 0.440) 3.019 4.682 ( -3.016 3.707 -1.626) 5.048 4.682 ( -3.016 3.707 1.626) 5.048 4.747 ( -0.549 -1.020 -2.652) 2.894 4.747 ( -0.549 -1.020 2.652) 2.894 4.849 ( -2.364 0.951 -1.478) 2.946 4.849 ( -2.364 0.951 1.478) 2.946 5.009 ( -5.403 -5.321 -1.481) 7.727 5.009 ( -5.403 -5.321 1.481) 7.727 5.101 ( -3.024 -0.561 -1.540) 3.440 5.101 ( -3.024 -0.561 1.540) 3.440 5.163 ( -1.213 -1.464 -3.227) 3.746 5.163 ( -1.213 -1.464 3.227) 3.746 5.379 ( -1.129 0.507 -3.624) 3.829 5.379 ( -1.129 0.507 3.624) 3.829 5.435 ( -2.873 0.041 -1.264) 3.139 5.435 ( -2.873 0.041 1.264) 3.139 5.483 ( -3.326 5.289 -0.575) 6.274 5.483 ( -3.326 5.289 0.575) 6.274 5.647 ( -3.559 -1.470 -1.412) 4.101 5.647 ( -3.559 -1.470 1.412) 4.101 6.264 ( -0.969 0.821 -3.871) 4.074 6.264 ( -0.969 0.821 3.871) 4.074 6.322 ( -0.053 -0.107 -2.403) 2.406 6.322 ( -0.053 -0.107 2.403) 2.406 6.446 ( -0.122 2.466 -1.169) 2.731 6.446 ( -0.122 2.466 1.169) 2.731 6.587 ( -1.684 -2.899 -2.128) 3.971 6.587 ( -1.684 -2.899 2.128) 3.971 6.827 ( -1.707 1.504 -0.779) 2.404 6.827 ( -1.707 1.504 0.779) 2.404 6.882 ( -3.040 -0.289 -3.199) 4.423 6.882 ( -3.040 -0.289 3.199) 4.423 7.402 ( 0.224 1.500 -1.372) 2.045 7.402 ( 0.224 1.500 1.372) 2.045 7.506 ( -0.006 -2.202 -2.124) 3.060 7.506 ( -0.006 -2.202 2.124) 3.060 8.425 ( 2.016 1.816 -3.814) 4.681 8.425 ( 2.016 1.816 3.814) 4.681 8.524 ( 3.172 -2.006 -4.862) 6.142 8.524 ( 3.172 -2.006 4.862) 6.142 9.060 ( -10.333 1.533 -1.733) 10.589 9.060 ( -10.333 1.533 1.733) 10.589 9.143 ( -11.446 -1.697 -1.175) 11.630 9.143 ( -11.446 -1.697 1.175) 11.630 9.893 ( 9.181 1.903 -2.695) 9.756 9.893 ( 9.181 1.903 2.695) 9.756 9.957 ( 11.975 -0.570 -4.618) 12.847 9.957 ( 11.975 -0.570 4.618) 12.847 10.142 ( 2.969 2.920 -7.268) 8.376 10.142 ( 2.969 2.920 7.268) 8.376 10.276 ( 1.665 -2.209 -7.333) 7.837 10.276 ( 1.665 -2.209 7.333) 7.837 12.022 ( 21.520 2.553 -11.761) 24.657 12.022 ( 21.520 2.553 11.761) 24.657 12.177 ( 16.594 -3.079 -11.880) 20.639 12.177 ( 16.594 -3.079 11.880) 20.639 12.871 ( -4.793 1.319 -10.845) 11.930 12.871 ( -4.793 1.319 10.845) 11.930 12.931 ( -6.205 -0.461 -6.780) 9.203 12.931 ( -6.205 -0.461 6.780) 9.203 13.542 ( -0.625 -0.324 -3.485) 3.555 13.542 ( -0.625 -0.324 3.485) 3.555 13.705 ( -3.522 -9.189 -6.495) 11.791 13.705 ( -3.522 -9.189 6.495) 11.791 14.028 ( -1.602 2.862 -1.003) 3.430 14.028 ( -1.602 2.862 1.003) 3.430 14.148 ( -1.353 -1.316 -4.223) 4.626 14.148 ( -1.353 -1.316 4.223) 4.626 14.266 ( -7.628 8.225 -7.240) 13.351 14.266 ( -7.628 8.225 7.240) 13.351 14.572 ( -10.976 -3.749 -12.046) 16.722 14.572 ( -10.976 -3.749 12.046) 16.722 15.510 ( -3.238 3.101 -1.925) 4.880 15.510 ( -3.238 3.101 1.925) 4.880 15.651 ( -7.786 -2.502 -3.931) 9.074 15.651 ( -7.786 -2.502 3.931) 9.074 17.659 ( 12.632 5.133 -16.205) 21.178 17.659 ( 12.632 5.133 16.205) 21.178 17.993 ( 5.032 -8.063 -6.270) 11.386 17.993 ( 5.032 -8.063 6.270) 11.386 18.584 ( -4.779 1.699 -5.890) 7.773 18.584 ( -4.779 1.699 5.890) 7.773 18.691 ( -5.408 -2.150 -6.015) 8.370 18.691 ( -5.408 -2.150 6.015) 8.370 19.559 ( 0.001 3.336 -6.382) 7.201 19.559 ( 0.001 3.336 6.382) 7.201 19.613 ( -1.802 1.461 -4.058) 4.674 19.613 ( -1.802 1.461 4.058) 4.674 20.448 ( 1.791 1.404 -1.516) 2.734 20.448 ( 1.791 1.404 1.516) 2.734 20.570 ( -2.048 -2.751 -3.638) 5.000 20.570 ( -2.048 -2.751 3.638) 5.000 ======================= Grid point 116 (40/45) ======================= q-point: ( 0.44 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.814 -0.495 -2.692) 2.856 0.544 ( 0.814 -0.494 2.692) 2.856 0.608 ( -5.093 -2.514 -4.059) 6.981 0.608 ( -5.093 -2.514 4.059) 6.981 1.301 ( 1.588 1.676 -5.871) 6.309 1.301 ( 1.587 1.676 5.871) 6.309 1.311 ( 0.162 0.967 -3.379) 3.518 1.311 ( 0.162 0.967 3.379) 3.518 1.640 ( 2.111 0.087 -1.799) 2.775 1.640 ( 2.111 0.087 1.799) 2.775 1.708 ( -3.909 -2.267 -2.374) 5.105 1.708 ( -3.909 -2.267 2.374) 5.105 2.080 ( 2.018 2.187 -2.196) 3.698 2.080 ( 2.018 2.187 2.196) 3.698 2.095 ( 1.465 1.795 -0.931) 2.497 2.095 ( 1.465 1.795 0.931) 2.497 2.189 ( 1.639 0.925 -3.083) 3.612 2.189 ( 1.639 0.925 3.083) 3.612 2.230 ( -1.577 -0.751 -2.125) 2.751 2.230 ( -1.577 -0.751 2.125) 2.751 2.689 ( 5.931 2.077 -3.901) 7.397 2.689 ( 5.931 2.077 3.901) 7.397 2.807 ( -1.338 0.968 -3.029) 3.450 2.807 ( -1.338 0.968 3.029) 3.450 2.877 ( 1.187 -3.799 -4.601) 6.084 2.877 ( 1.187 -3.799 4.601) 6.084 2.969 ( -4.501 -3.329 -2.630) 6.185 2.969 ( -4.501 -3.329 2.630) 6.185 3.081 ( 2.572 0.935 -3.107) 4.141 3.081 ( 2.572 0.935 3.107) 4.141 3.119 ( -0.581 -1.086 -3.111) 3.346 3.119 ( -0.581 -1.086 3.111) 3.346 3.424 ( 7.107 5.976 -1.506) 9.407 3.424 ( 7.107 5.976 1.506) 9.407 3.554 ( -5.349 3.381 -2.167) 6.689 3.554 ( -5.349 3.381 2.167) 6.689 3.737 ( 4.267 -3.277 -0.372) 5.393 3.737 ( 4.267 -3.277 0.372) 5.393 3.786 ( 0.775 -4.992 -1.178) 5.188 3.786 ( 0.775 -4.992 1.178) 5.188 3.851 ( 3.581 -0.083 -1.630) 3.936 3.851 ( 3.581 -0.083 1.630) 3.936 3.963 ( -4.539 -3.221 -2.640) 6.160 3.963 ( -4.539 -3.221 2.640) 6.160 4.267 ( 7.500 4.268 -1.620) 8.780 4.267 ( 7.500 4.268 1.620) 8.780 4.397 ( -0.587 0.609 -2.013) 2.184 4.397 ( -0.587 0.609 2.013) 2.184 4.478 ( 4.501 0.381 -1.368) 4.719 4.478 ( 4.501 0.381 1.368) 4.719 4.610 ( -2.541 -2.251 -1.381) 3.664 4.610 ( -2.541 -2.251 1.381) 3.664 4.677 ( -0.161 2.481 -1.394) 2.850 4.677 ( -0.161 2.481 1.394) 2.850 4.718 ( -2.300 0.578 -2.401) 3.375 4.718 ( -2.300 0.578 2.401) 3.375 4.793 ( -1.033 -1.437 -1.157) 2.114 4.793 ( -1.033 -1.437 1.157) 2.114 4.860 ( -6.651 -2.384 -3.168) 7.743 4.860 ( -6.651 -2.384 3.168) 7.743 5.081 ( 0.997 -2.869 -0.699) 3.117 5.081 ( 0.997 -2.869 0.699) 3.117 5.124 ( -2.574 -3.529 -2.198) 4.890 5.124 ( -2.574 -3.529 2.198) 4.890 5.361 ( 0.625 2.969 -1.440) 3.358 5.361 ( 0.625 2.969 1.440) 3.358 5.404 ( -2.974 3.605 -1.147) 4.812 5.404 ( -2.974 3.605 1.147) 4.812 5.479 ( 3.974 0.427 -4.555) 6.060 5.479 ( 3.974 0.427 4.555) 6.060 5.569 ( -4.354 -1.396 -3.694) 5.878 5.569 ( -4.354 -1.396 3.694) 5.878 6.276 ( 1.945 1.759 -2.008) 3.303 6.276 ( 1.945 1.759 2.008) 3.303 6.316 ( -1.227 1.238 -2.464) 3.018 6.316 ( -1.227 1.238 2.464) 3.018 6.462 ( 2.121 0.695 -0.826) 2.380 6.462 ( 2.121 0.695 0.826) 2.380 6.527 ( -3.740 -1.304 -2.494) 4.680 6.527 ( -3.740 -1.304 2.494) 4.680 6.812 ( 0.142 0.451 -1.026) 1.130 6.812 ( 0.142 0.451 1.026) 1.130 6.832 ( -1.777 -0.047 -1.596) 2.389 6.832 ( -1.777 -0.047 1.596) 2.389 7.434 ( 2.497 0.196 -2.381) 3.456 7.434 ( 2.497 0.196 2.381) 3.456 7.486 ( -2.162 -1.659 -0.655) 2.802 7.486 ( -2.162 -1.659 0.655) 2.802 8.547 ( 9.759 1.361 -2.939) 10.283 8.547 ( 9.759 1.361 2.939) 10.283 8.635 ( 7.074 -2.280 -1.875) 7.665 8.635 ( 7.074 -2.280 1.875) 7.665 8.819 ( -11.550 1.762 -1.655) 11.801 8.819 ( -11.550 1.762 1.655) 11.801 8.886 ( -12.657 -1.069 -0.434) 12.709 8.886 ( -12.657 -1.069 0.434) 12.709 10.048 ( 5.807 2.363 -1.881) 6.545 10.048 ( 5.807 2.363 1.881) 6.545 10.110 ( 1.093 0.810 -0.733) 1.545 10.110 ( 1.093 0.810 0.733) 1.545 10.196 ( 4.266 0.612 -7.868) 8.971 10.196 ( 4.266 0.612 7.868) 8.971 10.272 ( -2.113 -1.465 -5.830) 6.372 10.272 ( -2.113 -1.465 5.830) 6.372 12.430 ( 17.824 0.972 -9.970) 20.446 12.430 ( 17.824 0.972 9.970) 20.446 12.488 ( 13.609 -0.884 -12.034) 18.188 12.488 ( 13.609 -0.884 12.034) 18.188 12.728 ( -9.487 0.195 -12.318) 15.549 12.728 ( -9.487 0.195 12.318) 15.549 12.757 ( -11.082 -0.348 -11.302) 15.833 12.757 ( -11.082 -0.348 11.302) 15.833 13.555 ( 2.166 -2.177 -4.337) 5.314 13.555 ( 2.166 -2.177 4.337) 5.314 13.623 ( -4.178 -5.916 -6.201) 9.535 13.623 ( -4.178 -5.916 6.201) 9.535 14.013 ( 0.333 4.885 -0.522) 4.925 14.013 ( 0.333 4.885 0.522) 4.925 14.055 ( -4.161 6.131 -2.741) 7.901 14.055 ( -4.161 6.131 2.741) 7.901 14.278 ( 4.610 -1.828 -5.757) 7.598 14.278 ( 4.610 -1.828 5.757) 7.598 14.395 ( -7.002 -3.602 -9.193) 12.104 14.395 ( -7.002 -3.602 9.193) 12.104 15.476 ( 0.173 1.210 -0.634) 1.377 15.476 ( 0.173 1.210 0.634) 1.377 15.523 ( -4.561 -0.657 -1.537) 4.858 15.523 ( -4.561 -0.657 1.537) 4.858 17.884 ( 9.381 2.677 -14.101) 17.147 17.884 ( 9.381 2.677 14.101) 17.147 18.016 ( -3.003 -2.039 -9.075) 9.774 18.016 ( -3.003 -2.039 9.075) 9.774 18.532 ( 0.191 -0.826 -3.982) 4.071 18.532 ( 0.191 -0.826 3.982) 4.071 18.586 ( -4.559 -2.450 -6.728) 8.489 18.586 ( -4.559 -2.450 6.728) 8.489 19.570 ( 0.829 2.458 -2.780) 3.802 19.570 ( 0.829 2.458 2.780) 3.802 19.588 ( -0.962 1.795 -1.003) 2.271 19.588 ( -0.962 1.795 1.003) 2.271 20.487 ( 2.019 0.032 -1.828) 2.723 20.487 ( 2.019 0.032 1.828) 2.723 20.528 ( -2.070 -1.419 -2.602) 3.615 20.528 ( -2.070 -1.419 2.602) 3.615 ======================= Grid point 126 (41/45) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 -4.774 -15.550) 16.266 0.813 ( 0.000 4.774 -15.550) 16.266 0.813 ( 0.000 -4.774 15.550) 16.266 0.813 ( 0.000 4.774 15.550) 16.266 0.987 ( 0.000 -7.700 -13.793) 15.797 0.987 ( 0.000 7.700 -13.793) 15.797 0.987 ( 0.000 -7.700 13.793) 15.797 0.987 ( 0.000 7.700 13.793) 15.797 1.594 ( 0.000 -10.719 -5.047) 11.848 1.594 ( 0.000 -10.719 5.047) 11.848 1.594 ( 0.000 10.719 -5.047) 11.848 1.594 ( 0.000 10.719 5.047) 11.848 2.081 ( 0.000 -4.033 -5.665) 6.954 2.081 ( 0.000 4.033 -5.665) 6.954 2.081 ( 0.000 -4.033 5.665) 6.954 2.081 ( 0.000 4.033 5.665) 6.954 2.229 ( 0.000 -2.163 -3.101) 3.781 2.229 ( 0.000 2.163 -3.101) 3.781 2.229 ( 0.000 -2.163 3.101) 3.781 2.229 ( 0.000 2.163 3.101) 3.781 2.447 ( 0.000 -1.621 -3.468) 3.828 2.447 ( 0.000 1.621 -3.468) 3.828 2.447 ( 0.000 -1.621 3.468) 3.828 2.447 ( 0.000 1.621 3.468) 3.828 2.785 ( 0.000 -1.806 -10.243) 10.401 2.785 ( 0.000 1.806 -10.243) 10.401 2.785 ( 0.000 -1.806 10.243) 10.401 2.785 ( 0.000 1.806 10.243) 10.401 3.086 ( 0.000 -3.079 -8.586) 9.122 3.086 ( 0.000 3.079 -8.586) 9.122 3.086 ( 0.000 -3.079 8.586) 9.122 3.086 ( 0.000 3.079 8.586) 9.122 3.344 ( 0.000 -2.229 -7.008) 7.354 3.344 ( 0.000 2.229 -7.008) 7.354 3.344 ( 0.000 -2.229 7.008) 7.354 3.344 ( 0.000 2.229 7.008) 7.354 3.666 ( 0.000 -0.596 -5.671) 5.703 3.666 ( 0.000 0.596 -5.671) 5.703 3.666 ( 0.000 -0.596 5.671) 5.703 3.666 ( 0.000 0.596 5.671) 5.703 3.917 ( 0.000 -2.938 -2.303) 3.733 3.917 ( 0.000 2.938 -2.303) 3.733 3.917 ( 0.000 -2.938 2.303) 3.733 3.917 ( 0.000 2.938 2.303) 3.733 4.234 ( 0.000 -0.343 -4.753) 4.766 4.234 ( 0.000 0.343 -4.753) 4.766 4.234 ( 0.000 -0.343 4.753) 4.766 4.234 ( 0.000 0.343 4.753) 4.766 4.259 ( 0.000 -1.131 -6.547) 6.644 4.259 ( 0.000 1.131 -6.547) 6.644 4.259 ( 0.000 -1.131 6.547) 6.644 4.259 ( 0.000 1.131 6.547) 6.644 4.751 ( 0.000 -0.812 -12.150) 12.177 4.751 ( 0.000 0.812 -12.150) 12.177 4.751 ( 0.000 -0.812 12.150) 12.177 4.751 ( 0.000 0.812 12.150) 12.177 4.962 ( 0.000 -1.113 -4.986) 5.109 4.962 ( 0.000 1.113 -4.986) 5.109 4.962 ( 0.000 -1.113 4.986) 5.109 4.962 ( 0.000 1.113 4.986) 5.109 5.197 ( 0.000 -0.578 -3.833) 3.876 5.197 ( 0.000 0.578 -3.833) 3.876 5.197 ( 0.000 -0.578 3.833) 3.876 5.197 ( 0.000 0.578 3.833) 3.876 5.517 ( 0.000 -0.900 -0.994) 1.341 5.517 ( 0.000 0.900 -0.994) 1.341 5.517 ( 0.000 -0.900 0.994) 1.341 5.517 ( 0.000 0.900 0.994) 1.341 5.810 ( 0.000 -6.752 -2.995) 7.387 5.810 ( 0.000 -6.752 2.995) 7.387 5.810 ( 0.000 6.752 -2.995) 7.387 5.810 ( 0.000 6.752 2.995) 7.387 6.321 ( 0.000 -0.218 -5.061) 5.066 6.321 ( 0.000 0.218 -5.061) 5.066 6.321 ( 0.000 -0.218 5.061) 5.066 6.321 ( 0.000 0.218 5.061) 5.066 6.518 ( 0.000 -0.626 -4.396) 4.441 6.518 ( 0.000 0.626 -4.396) 4.441 6.518 ( 0.000 -0.626 4.396) 4.441 6.518 ( 0.000 0.626 4.396) 4.441 7.006 ( 0.000 -2.722 -8.827) 9.237 7.006 ( 0.000 2.722 -8.827) 9.237 7.006 ( 0.000 -2.722 8.827) 9.237 7.006 ( 0.000 2.722 8.827) 9.237 7.832 ( 0.000 -0.224 -6.266) 6.270 7.832 ( 0.000 0.224 -6.266) 6.270 7.832 ( 0.000 -0.224 6.266) 6.270 7.832 ( 0.000 0.224 6.266) 6.270 8.332 ( 0.000 -1.882 -5.491) 5.805 8.332 ( 0.000 1.882 -5.491) 5.805 8.332 ( 0.000 -1.882 5.491) 5.805 8.332 ( 0.000 1.882 5.491) 5.805 8.707 ( 0.000 -2.744 -3.634) 4.553 8.707 ( 0.000 2.744 -3.634) 4.553 8.707 ( 0.000 -2.744 3.634) 4.553 8.707 ( 0.000 2.744 3.634) 4.553 9.727 ( 0.000 -1.732 -4.044) 4.399 9.727 ( 0.000 1.732 -4.044) 4.399 9.727 ( 0.000 -1.732 4.044) 4.399 9.727 ( 0.000 1.732 4.044) 4.399 10.035 ( 0.000 -0.870 -1.717) 1.925 10.035 ( 0.000 0.870 -1.717) 1.925 10.035 ( 0.000 -0.870 1.717) 1.925 10.035 ( 0.000 0.870 1.717) 1.925 11.378 ( 0.000 -6.661 -6.947) 9.625 11.378 ( 0.000 6.661 -6.947) 9.625 11.378 ( 0.000 -6.661 6.947) 9.625 11.378 ( 0.000 6.661 6.947) 9.625 13.052 ( 0.000 -2.621 -8.720) 9.106 13.052 ( 0.000 2.621 -8.720) 9.106 13.052 ( 0.000 -2.621 8.720) 9.106 13.052 ( 0.000 2.621 8.720) 9.106 13.626 ( 0.000 -4.811 -3.161) 5.757 13.626 ( 0.000 -4.811 3.161) 5.757 13.626 ( 0.000 4.811 -3.161) 5.757 13.626 ( 0.000 4.811 3.161) 5.757 14.133 ( 0.000 -0.338 -2.861) 2.881 14.133 ( 0.000 0.338 -2.861) 2.881 14.133 ( 0.000 -0.338 2.861) 2.881 14.133 ( 0.000 0.338 2.861) 2.881 15.297 ( 0.000 -10.846 -11.201) 15.592 15.297 ( 0.000 10.846 -11.201) 15.592 15.297 ( 0.000 -10.846 11.201) 15.592 15.297 ( 0.000 10.846 11.201) 15.592 15.831 ( 0.000 -7.507 -7.537) 10.638 15.831 ( 0.000 7.507 -7.537) 10.638 15.831 ( 0.000 -7.507 7.537) 10.638 15.831 ( 0.000 7.507 7.537) 10.638 17.123 ( 0.000 -4.722 -8.746) 9.939 17.123 ( 0.000 4.722 -8.746) 9.939 17.123 ( 0.000 -4.722 8.746) 9.939 17.123 ( 0.000 4.722 8.746) 9.939 18.853 ( 0.000 -1.459 -18.521) 18.578 18.853 ( 0.000 1.459 -18.521) 18.578 18.853 ( 0.000 -1.459 18.521) 18.578 18.853 ( 0.000 1.459 18.521) 18.578 19.789 ( 0.000 -6.265 -2.707) 6.825 19.789 ( 0.000 -6.265 2.707) 6.825 19.789 ( 0.000 6.265 -2.707) 6.825 19.789 ( 0.000 6.265 2.707) 6.825 20.525 ( 0.000 -7.759 -4.189) 8.817 20.525 ( 0.000 -7.759 4.189) 8.817 20.525 ( 0.000 7.759 -4.189) 8.817 20.525 ( 0.000 7.759 4.189) 8.817 ======================= Grid point 130 (42/45) ======================= q-point: ( 0.11 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.521 -1.974 -14.044) 14.192 0.814 ( -0.521 1.759 -14.032) 14.151 0.814 ( -0.521 -1.759 14.032) 14.151 0.814 ( -0.521 1.974 14.044) 14.192 1.075 ( 7.283 -3.449 -13.176) 15.445 1.075 ( 7.283 1.103 -12.995) 14.937 1.075 ( 7.283 -1.103 12.995) 14.937 1.075 ( 7.283 3.449 13.176) 15.445 1.593 ( 0.536 -8.812 -2.685) 9.228 1.593 ( 0.536 -8.418 2.048) 8.680 1.593 ( 0.536 8.418 -2.048) 8.680 1.593 ( 0.536 8.812 2.685) 9.228 2.051 ( -2.340 -3.766 -4.786) 6.524 2.051 ( -2.340 2.524 -4.408) 5.593 2.051 ( -2.340 -2.524 4.408) 5.593 2.051 ( -2.340 3.766 4.786) 6.524 2.202 ( -1.709 -2.909 -1.588) 3.729 2.202 ( -1.709 -2.029 0.768) 2.762 2.202 ( -1.709 2.029 -0.768) 2.762 2.202 ( -1.709 2.909 1.588) 3.729 2.496 ( 4.089 -2.284 -3.864) 6.071 2.496 ( 4.089 1.688 -3.725) 5.783 2.496 ( 4.089 -1.688 3.725) 5.783 2.496 ( 4.089 2.284 3.864) 6.071 2.810 ( 1.813 -1.200 -8.088) 8.375 2.810 ( 1.813 0.901 -8.071) 8.321 2.810 ( 1.813 -0.901 8.071) 8.321 2.810 ( 1.813 1.200 8.088) 8.375 3.109 ( 2.086 -3.223 -6.748) 7.763 3.109 ( 2.086 1.476 -6.471) 6.958 3.109 ( 2.086 -1.476 6.471) 6.958 3.109 ( 2.086 3.223 6.748) 7.763 3.339 ( -0.508 -1.136 -6.946) 7.057 3.339 ( -0.508 0.941 -6.933) 7.015 3.339 ( -0.508 -0.941 6.933) 7.015 3.339 ( -0.508 1.136 6.946) 7.057 3.666 ( 0.466 -2.419 -4.693) 5.300 3.666 ( 0.466 2.411 -4.691) 5.295 3.666 ( 0.466 -2.411 4.691) 5.295 3.666 ( 0.466 2.419 4.693) 5.300 3.894 ( -1.917 -2.870 -4.466) 5.644 3.894 ( -1.917 2.712 -4.422) 5.530 3.894 ( -1.917 -2.712 4.422) 5.530 3.894 ( -1.917 2.870 4.466) 5.644 4.142 ( -1.282 -3.168 -5.557) 6.524 4.142 ( -1.282 1.376 -5.221) 5.550 4.142 ( -1.282 -1.376 5.221) 5.550 4.142 ( -1.282 3.168 5.557) 6.524 4.412 ( 6.601 -3.437 -4.611) 8.755 4.412 ( 6.601 0.589 -4.020) 7.751 4.412 ( 6.601 -0.589 4.020) 7.751 4.412 ( 6.601 3.437 4.611) 8.755 4.743 ( -0.384 -1.529 -9.698) 9.826 4.743 ( -0.384 0.876 -9.662) 9.710 4.743 ( -0.384 -0.876 9.662) 9.710 4.743 ( -0.384 1.529 9.698) 9.826 4.964 ( 0.054 -2.703 -5.115) 5.786 4.964 ( 0.054 2.442 -5.057) 5.616 4.964 ( 0.054 -2.442 5.057) 5.616 4.964 ( 0.054 2.703 5.115) 5.786 5.191 ( -0.603 -0.637 -3.848) 3.947 5.191 ( -0.603 0.432 -3.835) 3.906 5.191 ( -0.603 -0.432 3.835) 3.906 5.191 ( -0.603 0.637 3.848) 3.947 5.507 ( -1.192 -2.145 -1.385) 2.818 5.507 ( -1.192 -1.318 0.803) 1.951 5.507 ( -1.192 1.318 -0.803) 1.951 5.507 ( -1.192 2.145 1.385) 2.818 5.761 ( -4.203 -6.296 -1.803) 7.782 5.761 ( -4.203 -6.154 1.571) 7.616 5.761 ( -4.203 6.154 -1.571) 7.616 5.761 ( -4.203 6.296 1.803) 7.782 6.337 ( 0.535 -1.414 -3.767) 4.059 6.337 ( 0.535 0.964 -3.704) 3.864 6.337 ( 0.535 -0.964 3.704) 3.864 6.337 ( 0.535 1.414 3.767) 4.059 6.507 ( -0.480 -0.823 -4.368) 4.470 6.507 ( -0.480 0.360 -4.340) 4.381 6.507 ( -0.480 -0.360 4.340) 4.381 6.507 ( -0.480 0.823 4.368) 4.470 6.980 ( -2.303 -1.372 -7.445) 7.913 6.980 ( -2.303 1.175 -7.430) 7.867 6.980 ( -2.303 -1.175 7.430) 7.867 6.980 ( -2.303 1.372 7.445) 7.913 7.653 ( -11.281 -3.421 -4.841) 12.744 7.653 ( -11.281 3.320 -4.810) 12.705 7.653 ( -11.281 -3.320 4.810) 12.705 7.653 ( -11.281 3.421 4.841) 12.744 8.438 ( 3.880 -5.898 -7.763) 10.493 8.438 ( 3.880 2.795 -6.948) 8.434 8.438 ( 3.880 -2.795 6.948) 8.434 8.438 ( 3.880 5.898 7.763) 10.493 8.910 ( 17.942 -0.716 -7.083) 19.303 8.910 ( 17.942 0.408 -7.073) 19.290 8.910 ( 17.942 -0.408 7.073) 19.290 8.910 ( 17.942 0.716 7.083) 19.303 9.708 ( -1.574 -2.093 -3.440) 4.324 9.708 ( -1.574 1.852 -3.379) 4.162 9.708 ( -1.574 -1.852 3.379) 4.162 9.708 ( -1.574 2.093 3.440) 4.324 10.061 ( 2.720 -2.404 -3.657) 5.153 10.061 ( 2.720 2.229 -3.608) 5.038 10.061 ( 2.720 -2.229 3.608) 5.038 10.061 ( 2.720 2.404 3.657) 5.153 11.468 ( 8.859 -6.735 -8.647) 14.093 11.468 ( 8.859 5.884 -8.367) 13.532 11.468 ( 8.859 -5.884 8.367) 13.532 11.468 ( 8.859 6.735 8.647) 14.093 13.038 ( -1.411 -2.589 -9.283) 9.741 13.038 ( -1.411 2.402 -9.261) 9.671 13.038 ( -1.411 -2.402 9.261) 9.671 13.038 ( -1.411 2.589 9.283) 9.741 13.620 ( -0.621 -4.743 -2.916) 5.602 13.620 ( -0.621 -2.179 0.783) 2.397 13.620 ( -0.621 2.179 -0.783) 2.397 13.620 ( -0.621 4.743 2.916) 5.602 14.120 ( -1.155 -0.926 -3.160) 3.489 14.120 ( -1.155 0.920 -3.159) 3.487 14.120 ( -1.155 -0.920 3.159) 3.487 14.120 ( -1.155 0.926 3.160) 3.489 15.090 ( -17.070 -4.974 -17.318) 24.820 15.090 ( -17.070 -0.847 -17.007) 24.111 15.090 ( -17.070 0.847 17.007) 24.111 15.090 ( -17.070 4.974 17.318) 24.820 15.805 ( -3.119 -7.301 -3.484) 8.670 15.805 ( -3.119 -5.121 0.313) 6.004 15.805 ( -3.119 5.121 -0.313) 6.004 15.805 ( -3.119 7.301 3.484) 8.670 17.280 ( 13.249 -8.968 -14.951) 21.897 17.280 ( 13.249 8.339 -14.788) 21.535 17.280 ( 13.249 -8.339 14.788) 21.535 17.280 ( 13.249 8.968 14.951) 21.897 18.828 ( -2.605 -1.435 -18.914) 19.147 18.828 ( -2.605 1.312 -18.910) 19.134 18.828 ( -2.605 -1.312 18.910) 19.134 18.828 ( -2.605 1.435 18.914) 19.147 19.742 ( -4.022 -4.451 -5.345) 8.035 19.742 ( -4.022 1.096 -4.505) 6.138 19.742 ( -4.022 -1.096 4.505) 6.138 19.742 ( -4.022 4.451 5.345) 8.035 20.517 ( -0.587 -7.150 -3.550) 8.004 20.517 ( -0.587 -5.451 1.758) 5.757 20.517 ( -0.587 5.451 -1.758) 5.757 20.517 ( -0.587 7.150 3.550) 8.004 ======================= Grid point 134 (43/45) ======================= q-point: ( 0.22 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -4.186 -4.244 -10.482) 12.058 0.770 ( -4.186 4.223 -10.478) 12.047 0.770 ( -4.186 -4.223 10.478) 12.047 0.770 ( -4.186 4.244 10.482) 12.058 1.201 ( 4.320 -1.474 -10.079) 11.064 1.201 ( 4.320 1.472 -10.079) 11.064 1.201 ( 4.320 -1.472 10.079) 11.064 1.201 ( 4.320 1.474 10.079) 11.064 1.645 ( 4.205 -4.380 -3.506) 7.011 1.645 ( 4.205 3.986 -3.290) 6.663 1.645 ( 4.205 -3.986 3.290) 6.663 1.645 ( 4.205 4.380 3.506) 7.011 2.016 ( -0.505 -2.837 -3.635) 4.639 2.016 ( -0.505 0.226 -3.108) 3.157 2.016 ( -0.505 -0.226 3.108) 3.157 2.016 ( -0.505 2.837 3.635) 4.639 2.188 ( 0.363 -1.401 -1.286) 1.936 2.188 ( 0.363 -1.260 -1.219) 1.790 2.188 ( 0.363 1.260 1.219) 1.790 2.188 ( 0.363 1.401 1.286) 1.936 2.584 ( 4.061 -2.549 -2.972) 5.641 2.584 ( 4.061 0.914 -2.514) 4.863 2.584 ( 4.061 -0.913 2.514) 4.863 2.584 ( 4.061 2.549 2.972) 5.641 2.850 ( 2.496 -0.982 -3.273) 4.232 2.850 ( 2.496 0.646 -3.236) 4.137 2.850 ( 2.496 -0.646 3.236) 4.137 2.850 ( 2.496 0.982 3.273) 4.232 3.144 ( 0.512 -1.628 -5.688) 5.939 3.144 ( 0.512 1.412 -5.663) 5.858 3.144 ( 0.512 -1.412 5.663) 5.858 3.144 ( 0.512 1.628 5.688) 5.939 3.338 ( 1.420 -4.113 -7.264) 8.468 3.338 ( 1.420 2.736 -6.969) 7.621 3.338 ( 1.420 -2.736 6.969) 7.621 3.338 ( 1.420 4.113 7.264) 8.468 3.691 ( 1.471 -2.376 -4.323) 5.148 3.691 ( 1.471 0.927 -4.070) 4.426 3.691 ( 1.471 -0.927 4.070) 4.426 3.691 ( 1.471 2.376 4.323) 5.148 3.877 ( 0.826 -3.543 -8.233) 9.001 3.877 ( 0.826 2.986 -8.134) 8.704 3.877 ( 0.826 -2.986 8.134) 8.704 3.877 ( 0.826 3.543 8.233) 9.001 4.164 ( 2.447 -2.869 -5.112) 6.353 4.164 ( 2.447 2.607 -5.050) 6.187 4.164 ( 2.447 -2.607 5.050) 6.187 4.164 ( 2.447 2.869 5.112) 6.353 4.493 ( 2.071 -4.534 -4.046) 6.420 4.493 ( 2.071 4.131 -3.849) 6.014 4.493 ( 2.071 -4.131 3.849) 6.014 4.493 ( 2.071 4.534 4.046) 6.420 4.748 ( 0.592 -1.251 -3.206) 3.492 4.748 ( 0.592 0.051 -3.096) 3.152 4.748 ( 0.592 -0.051 3.096) 3.152 4.748 ( 0.592 1.251 3.206) 3.492 4.956 ( -1.183 -4.900 -4.755) 6.929 4.956 ( -1.183 1.810 -3.660) 4.251 4.956 ( -1.183 -1.810 3.660) 4.251 4.956 ( -1.183 4.900 4.755) 6.929 5.170 ( -1.649 -0.803 -3.541) 3.988 5.170 ( -1.649 0.389 -3.510) 3.898 5.170 ( -1.649 -0.389 3.510) 3.898 5.170 ( -1.649 0.803 3.541) 3.988 5.461 ( -3.250 -3.033 -2.148) 4.937 5.461 ( -3.250 1.076 -1.021) 3.573 5.461 ( -3.250 -1.076 1.021) 3.573 5.461 ( -3.250 3.033 2.148) 4.937 5.670 ( -4.282 -4.966 -0.233) 6.561 5.670 ( -4.282 -4.954 0.021) 6.548 5.670 ( -4.282 4.954 -0.021) 6.548 5.670 ( -4.282 4.966 0.233) 6.561 6.318 ( -1.826 -1.167 -1.994) 2.945 6.318 ( -1.826 0.277 -1.845) 2.611 6.318 ( -1.826 -0.277 1.845) 2.611 6.318 ( -1.826 1.167 1.994) 2.945 6.513 ( 0.686 -2.209 -4.653) 5.196 6.513 ( 0.686 -0.363 -4.421) 4.488 6.513 ( 0.686 0.363 4.421) 4.488 6.513 ( 0.686 2.209 4.653) 5.196 6.923 ( -3.149 -1.322 -4.343) 5.525 6.923 ( -3.149 0.785 -4.285) 5.375 6.923 ( -3.149 -0.785 4.285) 5.375 6.923 ( -3.149 1.322 4.343) 5.525 7.489 ( -4.522 -2.334 -2.472) 5.657 7.489 ( -4.522 1.188 -2.077) 5.116 7.489 ( -4.522 -1.188 2.077) 5.116 7.489 ( -4.522 2.334 2.472) 5.657 8.461 ( -0.307 -2.717 -7.688) 8.160 8.461 ( -0.307 2.613 -7.672) 8.110 8.461 ( -0.307 -2.613 7.672) 8.110 8.461 ( -0.307 2.717 7.688) 8.160 9.196 ( 4.773 -3.205 -4.957) 7.592 9.196 ( 4.773 2.171 -4.701) 7.043 9.196 ( 4.773 -2.171 4.701) 7.043 9.196 ( 4.773 3.205 4.957) 7.592 9.729 ( 6.452 -1.208 -3.473) 7.427 9.729 ( 6.452 1.194 -3.471) 7.423 9.729 ( 6.452 -1.194 3.471) 7.423 9.729 ( 6.452 1.208 3.473) 7.427 10.139 ( 4.449 -3.886 -5.992) 8.414 10.139 ( 4.449 3.882 -5.991) 8.412 10.139 ( 4.449 -3.882 5.991) 8.412 10.139 ( 4.449 3.886 5.992) 8.414 11.727 ( 16.412 -6.154 -11.556) 20.995 11.727 ( 16.412 5.502 -11.409) 20.732 11.727 ( 16.412 -5.502 11.409) 20.732 11.727 ( 16.412 6.154 11.556) 20.995 12.994 ( -3.041 -2.225 -10.126) 10.804 12.994 ( -3.041 1.956 -10.101) 10.729 12.994 ( -3.041 -1.956 10.101) 10.729 12.994 ( -3.041 2.225 10.126) 10.804 13.601 ( -1.336 -4.471 -2.378) 5.237 13.601 ( -1.336 -3.127 1.057) 3.562 13.601 ( -1.336 3.127 -1.057) 3.562 13.601 ( -1.336 4.471 2.378) 5.237 14.096 ( -0.961 -1.826 -3.663) 4.204 14.096 ( -0.961 1.525 -3.601) 4.027 14.096 ( -0.961 -1.525 3.601) 4.027 14.096 ( -0.961 1.826 3.663) 4.204 14.731 ( -16.764 -5.545 -17.026) 24.529 14.731 ( -16.764 2.026 -16.675) 23.731 14.731 ( -16.764 -2.026 16.675) 23.731 14.731 ( -16.764 5.545 17.026) 24.529 15.707 ( -6.078 -5.849 -2.710) 8.860 15.707 ( -6.078 -4.618 1.273) 7.739 15.707 ( -6.078 4.618 -1.273) 7.739 15.707 ( -6.078 5.849 2.710) 8.860 17.566 ( 13.725 -10.612 -15.972) 23.582 17.566 ( 13.725 8.250 -15.340) 22.176 17.566 ( 13.725 -8.250 15.340) 22.176 17.566 ( 13.725 10.612 15.972) 23.582 18.749 ( -5.070 -1.410 -18.365) 19.104 18.749 ( -5.070 1.015 -18.353) 19.068 18.749 ( -5.070 -1.015 18.353) 19.068 18.749 ( -5.070 1.410 18.365) 19.104 19.661 ( -3.353 -2.649 -7.270) 8.433 19.661 ( -3.353 2.214 -7.205) 8.249 19.661 ( -3.353 -2.214 7.205) 8.249 19.661 ( -3.353 2.649 7.270) 8.433 20.506 ( -0.443 -5.479 -2.474) 6.028 20.506 ( -0.443 -4.283 0.965) 4.413 20.506 ( -0.443 4.283 -0.965) 4.413 20.506 ( -0.443 5.479 2.474) 6.028 ======================= Grid point 138 (44/45) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -6.268 -4.094 -5.186) 9.108 0.655 ( -6.268 3.607 -5.023) 8.805 0.655 ( -6.268 -3.606 5.023) 8.805 0.655 ( -6.268 4.094 5.186) 9.108 1.269 ( 2.993 -1.085 -5.347) 6.223 1.269 ( 2.993 0.835 -5.327) 6.167 1.269 ( 2.993 -0.835 5.327) 6.167 1.269 ( 2.993 1.085 5.347) 6.223 1.696 ( -0.199 -3.758 -3.784) 5.337 1.696 ( -0.199 2.889 -3.428) 4.487 1.696 ( -0.199 -2.889 3.428) 4.487 1.696 ( -0.199 3.758 3.784) 5.337 2.048 ( 3.405 -0.622 -4.043) 5.322 2.048 ( 3.405 0.117 -4.023) 5.272 2.048 ( 3.405 -0.117 4.023) 5.272 2.048 ( 3.405 0.622 4.043) 5.322 2.204 ( 0.811 -1.561 -3.921) 4.298 2.204 ( 0.811 1.373 -3.890) 4.204 2.204 ( 0.811 -1.373 3.890) 4.204 2.204 ( 0.811 1.561 3.921) 4.298 2.659 ( 3.932 -1.736 -6.151) 7.504 2.659 ( 3.932 0.166 -6.042) 7.211 2.659 ( 3.932 -0.165 6.042) 7.211 2.659 ( 3.932 1.736 6.151) 7.504 2.907 ( 2.174 -2.156 -0.811) 3.167 2.907 ( 2.174 -1.788 -0.112) 2.817 2.907 ( 2.174 1.788 0.112) 2.817 2.907 ( 2.174 2.156 0.811) 3.167 3.118 ( -2.224 -1.507 -3.904) 4.739 3.118 ( -2.224 1.267 -3.866) 4.637 3.118 ( -2.224 -1.267 3.866) 4.637 3.118 ( -2.224 1.507 3.904) 4.739 3.427 ( 6.912 -7.245 -4.761) 11.087 3.427 ( 6.912 -2.563 -1.504) 7.524 3.427 ( 6.912 2.563 1.504) 7.524 3.427 ( 6.912 7.245 4.761) 11.087 3.700 ( -0.530 -2.552 -5.562) 6.143 3.700 ( -0.530 1.455 -5.384) 5.602 3.700 ( -0.530 -1.455 5.384) 5.602 3.700 ( -0.530 2.552 5.562) 6.143 3.910 ( 1.087 -3.465 -6.520) 7.463 3.910 ( 1.087 0.809 -6.121) 6.269 3.910 ( 1.087 -0.809 6.121) 6.269 3.910 ( 1.087 3.465 6.520) 7.463 4.227 ( 4.349 -3.527 -2.963) 6.335 4.227 ( 4.349 3.364 -2.877) 6.206 4.227 ( 4.349 -3.364 2.877) 6.206 4.227 ( 4.349 3.527 2.963) 6.335 4.533 ( 2.012 -4.567 -2.838) 5.741 4.533 ( 2.012 -1.816 -0.498) 2.756 4.533 ( 2.012 1.816 0.498) 2.756 4.533 ( 2.012 4.567 2.838) 5.741 4.751 ( -0.227 -0.595 -2.154) 2.246 4.751 ( -0.227 0.333 -2.129) 2.167 4.751 ( -0.227 -0.333 2.129) 2.167 4.751 ( -0.227 0.595 2.154) 2.246 4.894 ( -5.556 -4.273 -3.114) 7.669 4.894 ( -5.556 -1.134 -1.468) 5.857 4.894 ( -5.556 1.134 1.468) 5.857 4.894 ( -5.556 4.273 3.114) 7.669 5.120 ( -2.952 -1.997 -3.918) 5.297 5.120 ( -2.952 1.754 -3.866) 5.171 5.120 ( -2.952 -1.754 3.866) 5.171 5.120 ( -2.952 1.997 3.918) 5.297 5.406 ( -1.270 -1.850 -2.175) 3.125 5.406 ( -1.270 1.671 -2.110) 2.976 5.406 ( -1.270 -1.671 2.110) 2.976 5.406 ( -1.270 1.850 2.175) 3.125 5.592 ( -3.699 -4.136 -0.299) 5.557 5.592 ( -3.699 -4.124 0.211) 5.544 5.592 ( -3.699 4.124 -0.211) 5.544 5.592 ( -3.699 4.136 0.299) 5.557 6.296 ( 0.071 -1.830 -1.221) 2.201 6.296 ( 0.071 -0.768 -0.515) 0.927 6.296 ( 0.071 0.768 0.515) 0.927 6.296 ( 0.071 1.830 1.221) 2.201 6.515 ( -0.678 -2.607 -4.919) 5.608 6.515 ( -0.678 -0.327 -4.606) 4.668 6.515 ( -0.678 0.327 4.606) 4.668 6.515 ( -0.678 2.607 4.919) 5.608 6.862 ( -2.645 -1.468 -1.836) 3.538 6.862 ( -2.645 0.838 -1.651) 3.228 6.862 ( -2.645 -0.838 1.651) 3.228 6.862 ( -2.645 1.468 1.836) 3.538 7.450 ( -0.301 -2.874 -1.669) 3.337 7.450 ( -0.301 -1.839 0.786) 2.022 7.450 ( -0.301 1.839 -0.786) 2.022 7.450 ( -0.301 2.874 1.669) 3.337 8.473 ( 2.594 -2.580 -5.022) 6.214 8.473 ( 2.594 2.395 -4.981) 6.106 8.473 ( 2.594 -2.395 4.981) 6.106 8.473 ( 2.594 2.580 5.022) 6.214 9.101 ( -10.715 -2.204 -1.579) 11.052 9.101 ( -10.715 0.323 -0.617) 10.737 9.101 ( -10.715 -0.323 0.617) 10.737 9.101 ( -10.715 2.204 1.579) 11.052 9.934 ( 10.644 -1.599 -4.865) 11.812 9.934 ( 10.644 1.486 -4.849) 11.790 9.934 ( 10.644 -1.486 4.849) 11.790 9.934 ( 10.644 1.599 4.865) 11.812 10.213 ( 2.435 -3.557 -5.088) 6.669 10.213 ( 2.435 3.359 -5.028) 6.519 10.213 ( 2.435 -3.359 5.028) 6.519 10.213 ( 2.435 3.557 5.088) 6.669 12.096 ( 19.139 -4.041 -13.184) 23.590 12.096 ( 19.139 3.787 -13.150) 23.529 12.096 ( 19.139 -3.787 13.150) 23.529 12.096 ( 19.139 4.041 13.184) 23.590 12.907 ( -5.940 -1.649 -10.812) 12.445 12.907 ( -5.940 1.576 -10.807) 12.432 12.907 ( -5.940 -1.576 10.807) 12.432 12.907 ( -5.940 1.649 10.812) 12.445 13.569 ( -1.689 -3.618 -1.972) 4.454 13.569 ( -1.689 -2.255 0.576) 2.876 13.569 ( -1.689 2.255 -0.576) 2.876 13.569 ( -1.689 3.618 1.972) 4.454 14.089 ( 0.353 -2.734 -3.468) 4.430 14.089 ( 0.353 0.148 -2.952) 2.977 14.089 ( 0.353 -0.148 2.952) 2.977 14.089 ( 0.353 2.734 3.468) 4.430 14.449 ( -10.859 -7.462 -11.320) 17.371 14.449 ( -10.859 5.095 -10.720) 16.088 14.449 ( -10.859 -5.095 10.720) 16.088 14.449 ( -10.859 7.462 11.320) 17.371 15.584 ( -5.526 -3.734 -2.282) 7.049 15.584 ( -5.526 -3.403 2.040) 6.803 15.584 ( -5.526 3.403 -2.040) 6.803 15.584 ( -5.526 3.734 2.282) 7.049 17.807 ( 9.912 -8.176 -12.993) 18.273 17.807 ( 9.912 5.485 -12.349) 16.758 17.807 ( 9.912 -5.485 12.349) 16.758 17.807 ( 9.912 8.176 12.993) 18.273 18.635 ( -5.809 -1.609 -14.859) 16.035 18.635 ( -5.809 0.998 -14.835) 15.963 18.635 ( -5.809 -0.998 14.835) 15.963 18.635 ( -5.809 1.609 14.859) 16.035 19.617 ( -1.126 -1.489 -5.417) 5.730 19.617 ( -1.126 1.431 -5.410) 5.708 19.617 ( -1.126 -1.431 5.410) 5.708 19.617 ( -1.126 1.489 5.417) 5.730 20.500 ( -0.179 -3.365 -1.505) 3.690 20.500 ( -0.179 -2.640 0.576) 2.708 20.500 ( -0.179 2.640 -0.576) 2.708 20.500 ( -0.179 3.365 1.505) 3.690 ======================= Grid point 142 (45/45) ======================= q-point: ( 0.44 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -2.711 -1.811 -1.382) 3.541 0.558 ( -2.711 0.082 -0.675) 2.795 0.558 ( -2.711 -0.082 0.675) 2.795 0.558 ( -2.711 1.811 1.382) 3.541 1.322 ( 1.814 -0.268 -1.996) 2.711 1.322 ( 1.814 0.268 -1.996) 2.711 1.322 ( 1.814 -0.268 1.996) 2.711 1.322 ( 1.814 0.268 1.996) 2.711 1.661 ( -1.896 -1.878 -1.628) 3.126 1.661 ( -1.896 1.407 -1.401) 2.745 1.661 ( -1.896 -1.406 1.401) 2.745 1.661 ( -1.896 1.878 1.628) 3.126 2.115 ( 2.296 -0.279 -2.199) 3.191 2.115 ( 2.296 0.163 -2.194) 3.180 2.115 ( 2.296 -0.163 2.194) 3.180 2.115 ( 2.296 0.279 2.199) 3.191 2.209 ( -0.301 -1.086 -2.761) 2.982 2.209 ( -0.301 1.073 -2.759) 2.975 2.209 ( -0.301 -1.073 2.759) 2.975 2.209 ( -0.301 1.086 2.761) 2.982 2.759 ( 5.777 -3.984 -6.837) 9.798 2.759 ( 5.777 2.446 -6.508) 9.040 2.759 ( 5.777 -2.446 6.508) 9.040 2.759 ( 5.777 3.984 6.837) 9.798 2.884 ( -4.339 -3.827 -4.073) 7.075 2.884 ( -4.339 2.628 -3.626) 6.236 2.884 ( -4.339 -2.628 3.626) 6.236 2.884 ( -4.339 3.827 4.073) 7.075 3.102 ( 0.526 -0.834 -0.648) 1.180 3.102 ( 0.526 0.483 -0.462) 0.850 3.102 ( 0.526 -0.483 0.462) 0.850 3.102 ( 0.526 0.834 0.648) 1.180 3.555 ( 3.687 -4.915 -3.007) 6.840 3.555 ( 3.687 -2.123 -0.554) 4.290 3.555 ( 3.687 2.123 0.554) 4.290 3.555 ( 3.687 4.915 3.007) 6.840 3.700 ( 1.268 -2.002 -3.763) 4.447 3.700 ( 1.268 1.540 -3.665) 4.172 3.700 ( 1.268 -1.540 3.665) 4.172 3.700 ( 1.268 2.002 3.763) 4.447 3.890 ( -2.335 -2.954 -2.795) 4.689 3.890 ( -2.335 -0.208 -1.988) 3.074 3.890 ( -2.335 0.208 1.988) 3.074 3.890 ( -2.335 2.954 2.795) 4.689 4.354 ( 7.216 -3.679 -0.645) 8.125 4.354 ( 7.216 -3.669 0.620) 8.119 4.354 ( 7.216 3.669 -0.620) 8.119 4.354 ( 7.216 3.679 0.645) 8.125 4.536 ( -2.670 -3.993 -1.794) 5.128 4.536 ( -2.670 -3.322 1.018) 4.381 4.536 ( -2.670 3.322 -1.018) 4.381 4.536 ( -2.670 3.993 1.794) 5.128 4.735 ( -3.157 -2.923 -1.936) 4.718 4.735 ( -3.157 -0.483 -0.236) 3.203 4.735 ( -3.157 0.483 0.236) 3.203 4.735 ( -3.157 2.923 1.936) 4.718 4.784 ( -1.168 -4.026 -0.907) 4.289 4.784 ( -1.168 -3.912 0.648) 4.133 4.784 ( -1.168 3.912 -0.648) 4.133 4.784 ( -1.168 4.026 0.907) 4.289 5.068 ( -1.844 -1.425 -1.828) 2.962 5.068 ( -1.844 1.271 -1.776) 2.858 5.068 ( -1.844 -1.271 1.776) 2.858 5.068 ( -1.844 1.425 1.828) 2.962 5.416 ( 1.573 -1.544 -1.102) 2.464 5.416 ( 1.573 -1.128 -0.849) 2.114 5.416 ( 1.573 1.128 0.849) 2.114 5.416 ( 1.573 1.544 1.102) 2.464 5.522 ( -2.822 -3.005 -0.569) 4.161 5.522 ( -2.822 -2.959 0.450) 4.114 5.522 ( -2.822 2.959 -0.450) 4.114 5.522 ( -2.822 3.005 0.569) 4.161 6.315 ( 1.160 -1.356 -1.674) 2.447 6.315 ( 1.160 0.884 -1.527) 2.112 6.315 ( 1.160 -0.883 1.527) 2.112 6.315 ( 1.160 1.356 1.674) 2.447 6.491 ( -1.223 -1.395 -3.022) 3.545 6.491 ( -1.223 0.243 -2.879) 3.138 6.491 ( -1.223 -0.243 2.879) 3.138 6.491 ( -1.223 1.395 3.022) 3.545 6.825 ( -0.946 -0.588 -0.463) 1.207 6.825 ( -0.946 0.089 -0.253) 0.984 6.825 ( -0.946 -0.089 0.253) 0.984 6.825 ( -0.946 0.588 0.463) 1.207 7.450 ( 0.056 -1.427 -0.886) 1.681 7.450 ( 0.056 -0.763 0.371) 0.851 7.450 ( 0.056 0.763 -0.371) 0.851 7.450 ( 0.056 1.427 0.886) 1.681 8.586 ( 8.006 -2.249 -2.552) 8.699 8.586 ( 8.006 2.103 -2.496) 8.646 8.586 ( 8.006 -2.103 2.496) 8.646 8.586 ( 8.006 2.249 2.552) 8.699 8.856 ( -11.729 -1.656 -0.734) 11.868 8.856 ( -11.729 -1.301 0.268) 11.804 8.856 ( -11.729 1.301 -0.268) 11.804 8.856 ( -11.729 1.656 0.734) 11.868 10.098 ( 5.042 -1.851 -2.023) 5.740 10.098 ( 5.042 0.850 -1.701) 5.389 10.098 ( 5.042 -0.850 1.701) 5.389 10.098 ( 5.042 1.851 2.023) 5.740 10.230 ( -0.494 -2.239 -2.594) 3.462 10.230 ( -0.494 1.468 -2.336) 2.803 10.230 ( -0.494 -1.468 2.336) 2.803 10.230 ( -0.494 2.239 2.594) 3.462 12.460 ( 16.064 -1.498 -13.100) 20.783 12.460 ( 16.064 1.428 -13.097) 20.776 12.460 ( 16.064 -1.428 13.097) 20.776 12.460 ( 16.064 1.498 13.100) 20.783 12.741 ( -10.615 -0.947 -12.026) 16.069 12.741 ( -10.615 0.946 -12.026) 16.069 12.741 ( -10.615 -0.946 12.026) 16.069 12.741 ( -10.615 0.947 12.026) 16.069 13.541 ( -0.813 -1.497 -0.952) 1.951 13.541 ( -0.813 -0.481 -0.113) 0.951 13.541 ( -0.813 0.481 0.113) 0.951 13.541 ( -0.813 1.497 0.952) 1.951 14.104 ( 0.742 -2.393 -1.772) 3.069 14.104 ( 0.742 -1.165 -1.094) 1.762 14.104 ( 0.742 1.165 1.094) 1.762 14.104 ( 0.742 2.393 1.772) 3.069 14.298 ( -3.977 -4.568 -4.342) 7.453 14.298 ( -3.977 2.581 -3.541) 5.918 14.298 ( -3.977 -2.581 3.541) 5.918 14.298 ( -3.977 4.568 4.342) 7.453 15.503 ( -2.193 -1.259 -0.897) 2.683 15.503 ( -2.193 0.419 -0.423) 2.272 15.503 ( -2.193 -0.419 0.423) 2.272 15.503 ( -2.193 1.259 0.897) 2.683 17.954 ( 4.127 -3.269 -5.897) 7.906 17.954 ( 4.127 2.064 -5.650) 7.295 17.954 ( 4.127 -2.064 5.650) 7.295 17.954 ( 4.127 3.269 5.897) 7.906 18.538 ( -3.019 -0.985 -6.587) 7.313 18.538 ( -3.019 0.591 -6.566) 7.251 18.538 ( -3.019 -0.591 6.566) 7.251 18.538 ( -3.019 0.985 6.587) 7.313 19.607 ( -0.133 -0.492 -1.893) 1.960 19.607 ( -0.133 0.483 -1.892) 1.957 19.607 ( -0.133 -0.483 1.892) 1.957 19.607 ( -0.133 0.492 1.893) 1.960 20.498 ( -0.042 -1.135 -0.518) 1.248 20.498 ( -0.042 -0.880 0.198) 0.903 20.498 ( -0.042 0.880 -0.198) 0.903 20.498 ( -0.042 1.135 0.518) 1.248 =================== 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 3/20736 10.0 16.833 15.878 22.205 0.000 0.000 0.000 3/20736 20.0 4.225 4.241 7.753 0.000 0.000 -0.000 3/20736 30.0 2.305 2.248 4.258 0.000 0.000 -0.000 3/20736 40.0 1.610 1.513 2.872 0.000 0.000 -0.000 3/20736 50.0 1.258 1.143 2.159 0.000 0.000 -0.000 3/20736 60.0 1.048 0.924 1.732 0.000 0.000 -0.000 3/20736 70.0 0.909 0.779 1.452 0.000 0.000 -0.000 3/20736 80.0 0.812 0.676 1.255 0.000 0.000 -0.000 3/20736 90.0 0.741 0.600 1.109 0.000 0.000 -0.000 3/20736 100.0 0.685 0.541 0.997 0.000 0.000 -0.000 3/20736 110.0 0.641 0.493 0.910 0.000 0.000 -0.000 3/20736 120.0 0.605 0.455 0.838 0.000 0.000 -0.000 3/20736 130.0 0.574 0.423 0.780 0.000 0.000 -0.000 3/20736 140.0 0.547 0.396 0.731 0.000 0.000 -0.000 3/20736 150.0 0.523 0.373 0.689 0.000 0.000 -0.000 3/20736 160.0 0.502 0.353 0.652 0.000 0.000 -0.000 3/20736 170.0 0.482 0.335 0.620 0.000 0.000 -0.000 3/20736 180.0 0.465 0.319 0.592 0.000 0.000 -0.000 3/20736 190.0 0.448 0.305 0.566 0.000 0.000 -0.000 3/20736 200.0 0.433 0.292 0.543 0.000 0.000 -0.000 3/20736 210.0 0.419 0.280 0.523 0.000 0.000 -0.000 3/20736 220.0 0.405 0.269 0.503 0.000 0.000 -0.000 3/20736 230.0 0.393 0.259 0.486 0.000 0.000 -0.000 3/20736 240.0 0.381 0.250 0.469 0.000 0.000 -0.000 3/20736 250.0 0.370 0.242 0.454 0.000 0.000 -0.000 3/20736 260.0 0.359 0.234 0.440 0.000 0.000 -0.000 3/20736 270.0 0.349 0.226 0.427 0.000 0.000 -0.000 3/20736 280.0 0.339 0.219 0.414 0.000 0.000 -0.000 3/20736 290.0 0.330 0.213 0.402 0.000 0.000 -0.000 3/20736 300.0 0.321 0.207 0.391 0.000 0.000 -0.000 3/20736 310.0 0.313 0.201 0.381 0.000 0.000 -0.000 3/20736 320.0 0.305 0.195 0.371 0.000 0.000 -0.000 3/20736 330.0 0.298 0.190 0.361 0.000 0.000 -0.000 3/20736 340.0 0.291 0.185 0.352 0.000 0.000 -0.000 3/20736 350.0 0.284 0.180 0.343 0.000 0.000 -0.000 3/20736 360.0 0.277 0.176 0.335 0.000 0.000 -0.000 3/20736 370.0 0.271 0.172 0.327 0.000 0.000 -0.000 3/20736 380.0 0.265 0.168 0.320 0.000 0.000 -0.000 3/20736 390.0 0.259 0.164 0.313 0.000 0.000 -0.000 3/20736 400.0 0.253 0.160 0.306 0.000 0.000 -0.000 3/20736 410.0 0.248 0.156 0.299 0.000 0.000 -0.000 3/20736 420.0 0.243 0.153 0.293 0.000 0.000 -0.000 3/20736 430.0 0.238 0.150 0.287 0.000 0.000 -0.000 3/20736 440.0 0.233 0.147 0.281 0.000 0.000 -0.000 3/20736 450.0 0.229 0.144 0.276 0.000 0.000 -0.000 3/20736 460.0 0.224 0.141 0.270 0.000 0.000 -0.000 3/20736 470.0 0.220 0.138 0.265 0.000 0.000 -0.000 3/20736 480.0 0.216 0.135 0.260 0.000 0.000 -0.000 3/20736 490.0 0.212 0.133 0.255 0.000 0.000 -0.000 3/20736 500.0 0.208 0.130 0.251 0.000 0.000 -0.000 3/20736 510.0 0.204 0.128 0.246 0.000 0.000 -0.000 3/20736 520.0 0.201 0.126 0.242 0.000 0.000 -0.000 3/20736 530.0 0.197 0.123 0.238 0.000 0.000 -0.000 3/20736 540.0 0.194 0.121 0.233 0.000 0.000 -0.000 3/20736 550.0 0.191 0.119 0.230 0.000 0.000 -0.000 3/20736 560.0 0.188 0.117 0.226 0.000 0.000 -0.000 3/20736 570.0 0.184 0.115 0.222 0.000 0.000 -0.000 3/20736 580.0 0.182 0.113 0.219 0.000 0.000 -0.000 3/20736 590.0 0.179 0.112 0.215 0.000 0.000 -0.000 3/20736 600.0 0.176 0.110 0.212 0.000 0.000 -0.000 3/20736 610.0 0.173 0.108 0.209 0.000 0.000 -0.000 3/20736 620.0 0.171 0.106 0.205 0.000 0.000 -0.000 3/20736 630.0 0.168 0.105 0.202 0.000 0.000 -0.000 3/20736 640.0 0.166 0.103 0.199 0.000 0.000 -0.000 3/20736 650.0 0.163 0.102 0.196 0.000 0.000 -0.000 3/20736 660.0 0.161 0.100 0.194 0.000 0.000 -0.000 3/20736 670.0 0.159 0.099 0.191 0.000 0.000 -0.000 3/20736 680.0 0.156 0.097 0.188 0.000 0.000 -0.000 3/20736 690.0 0.154 0.096 0.186 0.000 0.000 -0.000 3/20736 700.0 0.152 0.095 0.183 0.000 0.000 -0.000 3/20736 710.0 0.150 0.093 0.181 0.000 0.000 -0.000 3/20736 720.0 0.148 0.092 0.178 0.000 0.000 -0.000 3/20736 730.0 0.146 0.091 0.176 0.000 0.000 -0.000 3/20736 740.0 0.144 0.090 0.174 0.000 0.000 -0.000 3/20736 750.0 0.143 0.089 0.171 0.000 0.000 -0.000 3/20736 760.0 0.141 0.088 0.169 0.000 0.000 -0.000 3/20736 770.0 0.139 0.086 0.167 0.000 0.000 -0.000 3/20736 780.0 0.137 0.085 0.165 0.000 0.000 -0.000 3/20736 790.0 0.136 0.084 0.163 0.000 0.000 -0.000 3/20736 800.0 0.134 0.083 0.161 0.000 0.000 -0.000 3/20736 810.0 0.132 0.082 0.159 0.000 0.000 -0.000 3/20736 820.0 0.131 0.081 0.157 0.000 0.000 -0.000 3/20736 830.0 0.129 0.080 0.156 0.000 0.000 -0.000 3/20736 840.0 0.128 0.079 0.154 0.000 0.000 -0.000 3/20736 850.0 0.126 0.079 0.152 0.000 0.000 -0.000 3/20736 860.0 0.125 0.078 0.150 0.000 0.000 -0.000 3/20736 870.0 0.124 0.077 0.149 0.000 0.000 -0.000 3/20736 880.0 0.122 0.076 0.147 0.000 0.000 -0.000 3/20736 890.0 0.121 0.075 0.145 0.000 0.000 -0.000 3/20736 900.0 0.120 0.074 0.144 0.000 0.000 -0.000 3/20736 910.0 0.118 0.073 0.142 0.000 0.000 -0.000 3/20736 920.0 0.117 0.073 0.141 0.000 0.000 -0.000 3/20736 930.0 0.116 0.072 0.139 0.000 0.000 -0.000 3/20736 940.0 0.115 0.071 0.138 0.000 0.000 -0.000 3/20736 950.0 0.113 0.070 0.137 0.000 0.000 -0.000 3/20736 960.0 0.112 0.070 0.135 0.000 0.000 -0.000 3/20736 970.0 0.111 0.069 0.134 0.000 0.000 -0.000 3/20736 980.0 0.110 0.068 0.132 0.000 0.000 -0.000 3/20736 990.0 0.109 0.068 0.131 0.000 0.000 -0.000 3/20736 1000.0 0.108 0.067 0.130 0.000 0.000 -0.000 3/20736 Thermal conductivity related properties were written into "kappa-m944.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:35:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|