----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:31:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.730455470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.790680210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.903514690000005 Atomic positions (fractional): *1 Rb 0.03449196922140 0.11138052664480 0.20475704160583 85.468 2 Rb 0.03449196922140 0.38861947335520 0.70475704160582 85.468 *3 Rb 0.12425083385948 0.82502786942745 0.15905404553561 85.468 4 Rb 0.12425083385948 0.67497213057255 0.65905404553561 85.468 *5 Rb 0.22640331075878 0.19052521235983 0.44356904336026 85.468 6 Rb 0.22640331075878 0.30947478764017 0.94356904336026 85.468 *7 Rb 0.24017463961471 0.05668132722721 0.03715606485360 85.468 8 Rb 0.24017463961471 0.44331867277279 0.53715606485360 85.468 9 Rb 0.25982536038529 0.55668132722721 0.03715606485360 85.468 10 Rb 0.25982536038529 0.94331867277279 0.53715606485360 85.468 11 Rb 0.27359668924122 0.69052521235983 0.44356904336026 85.468 12 Rb 0.27359668924122 0.80947478764017 0.94356904336026 85.468 13 Rb 0.37574916614052 0.32502786942745 0.15905404553561 85.468 14 Rb 0.37574916614052 0.17497213057255 0.65905404553561 85.468 15 Rb 0.46550803077860 0.61138052664480 0.20475704160583 85.468 16 Rb 0.46550803077860 0.88861947335520 0.70475704160582 85.468 17 Rb 0.53449196922140 0.11138052664480 0.29524295839418 85.468 18 Rb 0.53449196922140 0.38861947335520 0.79524295839418 85.468 19 Rb 0.62425083385948 0.82502786942745 0.34094595446439 85.468 20 Rb 0.62425083385948 0.67497213057255 0.84094595446439 85.468 21 Rb 0.72640331075878 0.19052521235983 0.05643095663974 85.468 22 Rb 0.72640331075878 0.30947478764017 0.55643095663974 85.468 23 Rb 0.74017463961471 0.05668132722721 0.46284393514640 85.468 24 Rb 0.74017463961471 0.44331867277279 0.96284393514640 85.468 25 Rb 0.75982536038529 0.55668132722721 0.46284393514640 85.468 26 Rb 0.75982536038529 0.94331867277279 0.96284393514640 85.468 27 Rb 0.77359668924122 0.69052521235983 0.05643095663974 85.468 28 Rb 0.77359668924122 0.80947478764017 0.55643095663974 85.468 29 Rb 0.87574916614052 0.32502786942745 0.34094595446439 85.468 30 Rb 0.87574916614052 0.17497213057255 0.84094595446439 85.468 31 Rb 0.96550803077860 0.61138052664480 0.29524295839418 85.468 32 Rb 0.96550803077860 0.88861947335520 0.79524295839418 85.468 *33 Sn 0.10670235999878 0.93429430645883 0.35305375562787 118.710 34 Sn 0.10670235999878 0.56570569354117 0.85305375562787 118.710 35 Sn 0.39329764000122 0.06570569354117 0.85305375562787 118.710 36 Sn 0.39329764000122 0.43429430645883 0.35305375562787 118.710 37 Sn 0.60670235999878 0.93429430645883 0.14694624437213 118.710 38 Sn 0.60670235999878 0.56570569354117 0.64694624437213 118.710 39 Sn 0.89329764000122 0.43429430645883 0.14694624437213 118.710 40 Sn 0.89329764000122 0.06570569354117 0.64694624437213 118.710 *41 O 0.03496662697184 0.58977018372923 0.15549593997826 15.999 42 O 0.03496662697184 0.91022981627077 0.65549593997826 15.999 *43 O 0.04383279485301 0.35763575736164 0.06874246575878 15.999 44 O 0.04383279485301 0.14236424263836 0.56874246575878 15.999 *45 O 0.13280035357515 0.47965791297028 0.40020016226144 15.999 46 O 0.13280035357515 0.02034208702972 0.90020016226144 15.999 47 O 0.36719964642485 0.97965791297028 0.40020016226144 15.999 48 O 0.36719964642485 0.52034208702972 0.90020016226144 15.999 49 O 0.45616720514699 0.85763575736164 0.06874246575878 15.999 50 O 0.45616720514699 0.64236424263836 0.56874246575878 15.999 51 O 0.46503337302816 0.08977018372923 0.15549593997826 15.999 52 O 0.46503337302816 0.41022981627077 0.65549593997826 15.999 53 O 0.53496662697183 0.58977018372923 0.34450406002174 15.999 54 O 0.53496662697183 0.91022981627077 0.84450406002174 15.999 55 O 0.54383279485301 0.14236424263836 0.93125753424122 15.999 56 O 0.54383279485301 0.35763575736164 0.43125753424122 15.999 57 O 0.63280035357515 0.47965791297028 0.09979983773856 15.999 58 O 0.63280035357515 0.02034208702972 0.59979983773856 15.999 59 O 0.86719964642485 0.52034208702972 0.59979983773856 15.999 60 O 0.86719964642485 0.97965791297028 0.09979983773856 15.999 61 O 0.95616720514699 0.64236424263836 0.93125753424122 15.999 62 O 0.95616720514699 0.85763575736164 0.43125753424122 15.999 63 O 0.96503337302817 0.08977018372923 0.34450406002174 15.999 64 O 0.96503337302817 0.41022981627077 0.84450406002174 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.730455470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.790680210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.903514690000005 Atomic positions (fractional): *1 Rb 0.03449196922140 0.11138052664480 0.20475704160583 85.468 > 1 2 Rb 0.03449196922140 0.38861947335520 0.70475704160582 85.468 > 2 *3 Rb 0.12425083385948 0.82502786942745 0.15905404553561 85.468 > 3 4 Rb 0.12425083385948 0.67497213057255 0.65905404553561 85.468 > 4 *5 Rb 0.22640331075878 0.19052521235983 0.44356904336026 85.468 > 5 6 Rb 0.22640331075878 0.30947478764017 0.94356904336026 85.468 > 6 *7 Rb 0.24017463961471 0.05668132722721 0.03715606485360 85.468 > 7 8 Rb 0.24017463961471 0.44331867277279 0.53715606485360 85.468 > 8 9 Rb 0.25982536038529 0.55668132722721 0.03715606485360 85.468 > 9 10 Rb 0.25982536038529 0.94331867277279 0.53715606485360 85.468 > 10 11 Rb 0.27359668924122 0.69052521235983 0.44356904336026 85.468 > 11 12 Rb 0.27359668924122 0.80947478764017 0.94356904336026 85.468 > 12 13 Rb 0.37574916614052 0.32502786942745 0.15905404553561 85.468 > 13 14 Rb 0.37574916614052 0.17497213057255 0.65905404553561 85.468 > 14 15 Rb 0.46550803077860 0.61138052664480 0.20475704160583 85.468 > 15 16 Rb 0.46550803077860 0.88861947335520 0.70475704160582 85.468 > 16 17 Rb 0.53449196922140 0.11138052664480 0.29524295839418 85.468 > 17 18 Rb 0.53449196922140 0.38861947335520 0.79524295839418 85.468 > 18 19 Rb 0.62425083385948 0.82502786942745 0.34094595446439 85.468 > 19 20 Rb 0.62425083385948 0.67497213057255 0.84094595446439 85.468 > 20 21 Rb 0.72640331075878 0.19052521235983 0.05643095663974 85.468 > 21 22 Rb 0.72640331075878 0.30947478764017 0.55643095663974 85.468 > 22 23 Rb 0.74017463961471 0.05668132722721 0.46284393514640 85.468 > 23 24 Rb 0.74017463961471 0.44331867277279 0.96284393514640 85.468 > 24 25 Rb 0.75982536038529 0.55668132722721 0.46284393514640 85.468 > 25 26 Rb 0.75982536038529 0.94331867277279 0.96284393514640 85.468 > 26 27 Rb 0.77359668924122 0.69052521235983 0.05643095663974 85.468 > 27 28 Rb 0.77359668924122 0.80947478764017 0.55643095663974 85.468 > 28 29 Rb 0.87574916614052 0.32502786942745 0.34094595446439 85.468 > 29 30 Rb 0.87574916614052 0.17497213057255 0.84094595446439 85.468 > 30 31 Rb 0.96550803077860 0.61138052664480 0.29524295839418 85.468 > 31 32 Rb 0.96550803077860 0.88861947335520 0.79524295839418 85.468 > 32 *33 Sn 0.10670235999878 0.93429430645883 0.35305375562787 118.710 > 33 34 Sn 0.10670235999878 0.56570569354117 0.85305375562787 118.710 > 34 35 Sn 0.39329764000122 0.06570569354117 0.85305375562787 118.710 > 35 36 Sn 0.39329764000122 0.43429430645883 0.35305375562787 118.710 > 36 37 Sn 0.60670235999878 0.93429430645883 0.14694624437213 118.710 > 37 38 Sn 0.60670235999878 0.56570569354117 0.64694624437213 118.710 > 38 39 Sn 0.89329764000122 0.43429430645883 0.14694624437213 118.710 > 39 40 Sn 0.89329764000122 0.06570569354117 0.64694624437213 118.710 > 40 *41 O 0.03496662697184 0.58977018372923 0.15549593997826 15.999 > 41 42 O 0.03496662697184 0.91022981627077 0.65549593997826 15.999 > 42 *43 O 0.04383279485301 0.35763575736164 0.06874246575878 15.999 > 43 44 O 0.04383279485301 0.14236424263836 0.56874246575878 15.999 > 44 *45 O 0.13280035357515 0.47965791297028 0.40020016226144 15.999 > 45 46 O 0.13280035357515 0.02034208702972 0.90020016226144 15.999 > 46 47 O 0.36719964642485 0.97965791297028 0.40020016226144 15.999 > 47 48 O 0.36719964642485 0.52034208702972 0.90020016226144 15.999 > 48 49 O 0.45616720514699 0.85763575736164 0.06874246575878 15.999 > 49 50 O 0.45616720514699 0.64236424263836 0.56874246575878 15.999 > 50 51 O 0.46503337302816 0.08977018372923 0.15549593997826 15.999 > 51 52 O 0.46503337302816 0.41022981627077 0.65549593997826 15.999 > 52 53 O 0.53496662697183 0.58977018372923 0.34450406002174 15.999 > 53 54 O 0.53496662697183 0.91022981627077 0.84450406002174 15.999 > 54 55 O 0.54383279485301 0.14236424263836 0.93125753424122 15.999 > 55 56 O 0.54383279485301 0.35763575736164 0.43125753424122 15.999 > 56 57 O 0.63280035357515 0.47965791297028 0.09979983773856 15.999 > 57 58 O 0.63280035357515 0.02034208702972 0.59979983773856 15.999 > 58 59 O 0.86719964642485 0.52034208702972 0.59979983773856 15.999 > 59 60 O 0.86719964642485 0.97965791297028 0.09979983773856 15.999 > 60 61 O 0.95616720514699 0.64236424263836 0.93125753424122 15.999 > 61 62 O 0.95616720514699 0.85763575736164 0.43125753424122 15.999 > 62 63 O 0.96503337302817 0.08977018372923 0.34450406002174 15.999 > 63 64 O 0.96503337302817 0.41022981627077 0.84450406002174 15.999 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.460910940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.790680210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.903514690000005 Atomic positions (fractional): *1 Rb 0.01724598461070 0.11138052664480 0.20475704160583 85.468 > 1 2 Rb 0.51724598461070 0.11138052664480 0.20475704160583 85.468 > 1 3 Rb 0.01724598461070 0.38861947335520 0.70475704160582 85.468 > 2 4 Rb 0.51724598461070 0.38861947335520 0.70475704160582 85.468 > 2 *5 Rb 0.06212541692974 0.82502786942745 0.15905404553561 85.468 > 3 6 Rb 0.56212541692974 0.82502786942745 0.15905404553561 85.468 > 3 7 Rb 0.06212541692974 0.67497213057255 0.65905404553561 85.468 > 4 8 Rb 0.56212541692974 0.67497213057255 0.65905404553561 85.468 > 4 *9 Rb 0.11320165537939 0.19052521235983 0.44356904336026 85.468 > 5 10 Rb 0.61320165537939 0.19052521235983 0.44356904336026 85.468 > 5 11 Rb 0.11320165537939 0.30947478764017 0.94356904336026 85.468 > 6 12 Rb 0.61320165537939 0.30947478764017 0.94356904336026 85.468 > 6 *13 Rb 0.12008731980736 0.05668132722721 0.03715606485360 85.468 > 7 14 Rb 0.62008731980736 0.05668132722721 0.03715606485360 85.468 > 7 15 Rb 0.12008731980736 0.44331867277279 0.53715606485360 85.468 > 8 16 Rb 0.62008731980736 0.44331867277279 0.53715606485360 85.468 > 8 17 Rb 0.12991268019264 0.55668132722721 0.03715606485360 85.468 > 9 18 Rb 0.62991268019264 0.55668132722721 0.03715606485360 85.468 > 9 19 Rb 0.12991268019264 0.94331867277279 0.53715606485360 85.468 > 10 20 Rb 0.62991268019264 0.94331867277279 0.53715606485360 85.468 > 10 21 Rb 0.13679834462061 0.69052521235983 0.44356904336026 85.468 > 11 22 Rb 0.63679834462061 0.69052521235983 0.44356904336026 85.468 > 11 23 Rb 0.13679834462061 0.80947478764017 0.94356904336026 85.468 > 12 24 Rb 0.63679834462061 0.80947478764017 0.94356904336026 85.468 > 12 25 Rb 0.18787458307026 0.32502786942745 0.15905404553561 85.468 > 13 26 Rb 0.68787458307026 0.32502786942745 0.15905404553561 85.468 > 13 27 Rb 0.18787458307026 0.17497213057255 0.65905404553561 85.468 > 14 28 Rb 0.68787458307026 0.17497213057255 0.65905404553561 85.468 > 14 29 Rb 0.23275401538930 0.61138052664480 0.20475704160583 85.468 > 15 30 Rb 0.73275401538930 0.61138052664480 0.20475704160583 85.468 > 15 31 Rb 0.23275401538930 0.88861947335520 0.70475704160582 85.468 > 16 32 Rb 0.73275401538930 0.88861947335520 0.70475704160582 85.468 > 16 33 Rb 0.26724598461070 0.11138052664480 0.29524295839418 85.468 > 17 34 Rb 0.76724598461070 0.11138052664480 0.29524295839418 85.468 > 17 35 Rb 0.26724598461070 0.38861947335520 0.79524295839418 85.468 > 18 36 Rb 0.76724598461070 0.38861947335520 0.79524295839418 85.468 > 18 37 Rb 0.31212541692974 0.82502786942745 0.34094595446439 85.468 > 19 38 Rb 0.81212541692974 0.82502786942745 0.34094595446439 85.468 > 19 39 Rb 0.31212541692974 0.67497213057255 0.84094595446439 85.468 > 20 40 Rb 0.81212541692974 0.67497213057255 0.84094595446439 85.468 > 20 41 Rb 0.36320165537939 0.19052521235983 0.05643095663974 85.468 > 21 42 Rb 0.86320165537939 0.19052521235983 0.05643095663974 85.468 > 21 43 Rb 0.36320165537939 0.30947478764017 0.55643095663974 85.468 > 22 44 Rb 0.86320165537939 0.30947478764017 0.55643095663974 85.468 > 22 45 Rb 0.37008731980736 0.05668132722721 0.46284393514640 85.468 > 23 46 Rb 0.87008731980736 0.05668132722721 0.46284393514640 85.468 > 23 47 Rb 0.37008731980736 0.44331867277279 0.96284393514640 85.468 > 24 48 Rb 0.87008731980736 0.44331867277279 0.96284393514640 85.468 > 24 49 Rb 0.37991268019264 0.55668132722721 0.46284393514640 85.468 > 25 50 Rb 0.87991268019264 0.55668132722721 0.46284393514640 85.468 > 25 51 Rb 0.37991268019264 0.94331867277279 0.96284393514640 85.468 > 26 52 Rb 0.87991268019264 0.94331867277279 0.96284393514640 85.468 > 26 53 Rb 0.38679834462061 0.69052521235983 0.05643095663974 85.468 > 27 54 Rb 0.88679834462061 0.69052521235983 0.05643095663974 85.468 > 27 55 Rb 0.38679834462061 0.80947478764017 0.55643095663974 85.468 > 28 56 Rb 0.88679834462061 0.80947478764017 0.55643095663974 85.468 > 28 57 Rb 0.43787458307026 0.32502786942745 0.34094595446439 85.468 > 29 58 Rb 0.93787458307026 0.32502786942745 0.34094595446439 85.468 > 29 59 Rb 0.43787458307026 0.17497213057255 0.84094595446439 85.468 > 30 60 Rb 0.93787458307026 0.17497213057255 0.84094595446439 85.468 > 30 61 Rb 0.48275401538930 0.61138052664480 0.29524295839418 85.468 > 31 62 Rb 0.98275401538930 0.61138052664480 0.29524295839418 85.468 > 31 63 Rb 0.48275401538930 0.88861947335520 0.79524295839418 85.468 > 32 64 Rb 0.98275401538930 0.88861947335520 0.79524295839418 85.468 > 32 *65 Sn 0.05335117999939 0.93429430645883 0.35305375562787 118.710 > 33 66 Sn 0.55335117999939 0.93429430645883 0.35305375562787 118.710 > 33 67 Sn 0.05335117999939 0.56570569354117 0.85305375562787 118.710 > 34 68 Sn 0.55335117999939 0.56570569354117 0.85305375562787 118.710 > 34 69 Sn 0.19664882000061 0.06570569354117 0.85305375562787 118.710 > 35 70 Sn 0.69664882000061 0.06570569354117 0.85305375562787 118.710 > 35 71 Sn 0.19664882000061 0.43429430645883 0.35305375562787 118.710 > 36 72 Sn 0.69664882000061 0.43429430645883 0.35305375562787 118.710 > 36 73 Sn 0.30335117999939 0.93429430645883 0.14694624437213 118.710 > 37 74 Sn 0.80335117999939 0.93429430645883 0.14694624437213 118.710 > 37 75 Sn 0.30335117999939 0.56570569354117 0.64694624437213 118.710 > 38 76 Sn 0.80335117999939 0.56570569354117 0.64694624437213 118.710 > 38 77 Sn 0.44664882000061 0.43429430645883 0.14694624437213 118.710 > 39 78 Sn 0.94664882000061 0.43429430645883 0.14694624437213 118.710 > 39 79 Sn 0.44664882000061 0.06570569354117 0.64694624437213 118.710 > 40 80 Sn 0.94664882000061 0.06570569354117 0.64694624437213 118.710 > 40 *81 O 0.01748331348592 0.58977018372923 0.15549593997826 15.999 > 41 82 O 0.51748331348592 0.58977018372923 0.15549593997826 15.999 > 41 83 O 0.01748331348592 0.91022981627077 0.65549593997826 15.999 > 42 84 O 0.51748331348592 0.91022981627077 0.65549593997826 15.999 > 42 *85 O 0.02191639742651 0.35763575736164 0.06874246575878 15.999 > 43 86 O 0.52191639742651 0.35763575736164 0.06874246575878 15.999 > 43 87 O 0.02191639742651 0.14236424263836 0.56874246575878 15.999 > 44 88 O 0.52191639742651 0.14236424263836 0.56874246575878 15.999 > 44 *89 O 0.06640017678757 0.47965791297028 0.40020016226144 15.999 > 45 90 O 0.56640017678757 0.47965791297028 0.40020016226144 15.999 > 45 91 O 0.06640017678757 0.02034208702972 0.90020016226144 15.999 > 46 92 O 0.56640017678757 0.02034208702972 0.90020016226144 15.999 > 46 93 O 0.18359982321243 0.97965791297028 0.40020016226144 15.999 > 47 94 O 0.68359982321243 0.97965791297028 0.40020016226144 15.999 > 47 95 O 0.18359982321243 0.52034208702972 0.90020016226144 15.999 > 48 96 O 0.68359982321243 0.52034208702972 0.90020016226144 15.999 > 48 97 O 0.22808360257349 0.85763575736164 0.06874246575878 15.999 > 49 98 O 0.72808360257349 0.85763575736164 0.06874246575878 15.999 > 49 99 O 0.22808360257349 0.64236424263836 0.56874246575878 15.999 > 50 100 O 0.72808360257349 0.64236424263836 0.56874246575878 15.999 > 50 101 O 0.23251668651408 0.08977018372923 0.15549593997826 15.999 > 51 102 O 0.73251668651408 0.08977018372923 0.15549593997826 15.999 > 51 103 O 0.23251668651408 0.41022981627077 0.65549593997826 15.999 > 52 104 O 0.73251668651408 0.41022981627077 0.65549593997826 15.999 > 52 105 O 0.26748331348592 0.58977018372923 0.34450406002174 15.999 > 53 106 O 0.76748331348592 0.58977018372923 0.34450406002174 15.999 > 53 107 O 0.26748331348592 0.91022981627077 0.84450406002174 15.999 > 54 108 O 0.76748331348592 0.91022981627077 0.84450406002174 15.999 > 54 109 O 0.27191639742651 0.14236424263836 0.93125753424122 15.999 > 55 110 O 0.77191639742651 0.14236424263836 0.93125753424122 15.999 > 55 111 O 0.27191639742651 0.35763575736164 0.43125753424122 15.999 > 56 112 O 0.77191639742651 0.35763575736164 0.43125753424122 15.999 > 56 113 O 0.31640017678757 0.47965791297028 0.09979983773856 15.999 > 57 114 O 0.81640017678757 0.47965791297028 0.09979983773856 15.999 > 57 115 O 0.31640017678757 0.02034208702972 0.59979983773856 15.999 > 58 116 O 0.81640017678757 0.02034208702972 0.59979983773856 15.999 > 58 117 O 0.43359982321243 0.52034208702972 0.59979983773856 15.999 > 59 118 O 0.93359982321243 0.52034208702972 0.59979983773856 15.999 > 59 119 O 0.43359982321243 0.97965791297028 0.09979983773856 15.999 > 60 120 O 0.93359982321243 0.97965791297028 0.09979983773856 15.999 > 60 121 O 0.47808360257349 0.64236424263836 0.93125753424122 15.999 > 61 122 O 0.97808360257349 0.64236424263836 0.93125753424122 15.999 > 61 123 O 0.47808360257349 0.85763575736164 0.43125753424122 15.999 > 62 124 O 0.97808360257349 0.85763575736164 0.43125753424122 15.999 > 62 125 O 0.48251668651408 0.08977018372923 0.34450406002174 15.999 > 63 126 O 0.98251668651408 0.08977018372923 0.34450406002174 15.999 > 63 127 O 0.48251668651408 0.41022981627077 0.84450406002174 15.999 > 64 128 O 0.98251668651408 0.41022981627077 0.84450406002174 15.999 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7636123 0.0000000 0.0000000 0.0000000 3.8049325 0.0000000 0.0000000 0.0000000 3.7725295 -------------------------- Born effective charges -------------------------- 1 Rb 1.1577865 0.1166169 0.1133661 0.0545040 1.1287355 0.0167869 0.0766029 0.0210999 1.2908643 2 Rb 1.1577865 -0.1166169 0.1133661 -0.0545040 1.1287355 -0.0167869 0.0766029 -0.0210999 1.2908643 3 Rb 1.3561214 -0.0419131 -0.0746416 -0.0297885 1.1794021 -0.0765957 -0.0360817 -0.0657617 0.8089697 4 Rb 1.3561214 0.0419131 -0.0746416 0.0297885 1.1794021 0.0765957 -0.0360817 0.0657617 0.8089697 5 Rb 1.0268121 0.1865171 -0.0607502 0.2214894 1.4631906 -0.0032400 -0.0920416 0.0311216 1.1965972 6 Rb 1.0268121 -0.1865171 -0.0607502 -0.2214894 1.4631906 0.0032400 -0.0920416 -0.0311216 1.1965972 7 Rb 1.2255815 -0.0749521 0.0252518 -0.0737326 1.0016737 -0.1194804 0.0450742 -0.1064685 1.5161009 8 Rb 1.2255815 0.0749521 0.0252518 0.0737326 1.0016737 0.1194804 0.0450742 0.1064685 1.5161009 9 Rb 1.2255815 0.0749521 -0.0252518 0.0737326 1.0016737 -0.1194804 -0.0450742 -0.1064685 1.5161009 10 Rb 1.2255815 -0.0749521 -0.0252518 -0.0737326 1.0016737 0.1194804 -0.0450742 0.1064685 1.5161009 11 Rb 1.0268121 -0.1865171 0.0607502 -0.2214894 1.4631906 -0.0032400 0.0920416 0.0311216 1.1965972 12 Rb 1.0268121 0.1865171 0.0607502 0.2214894 1.4631906 0.0032400 0.0920416 -0.0311216 1.1965972 13 Rb 1.3561214 0.0419131 0.0746416 0.0297885 1.1794021 -0.0765957 0.0360817 -0.0657617 0.8089697 14 Rb 1.3561214 -0.0419131 0.0746416 -0.0297885 1.1794021 0.0765957 0.0360817 0.0657617 0.8089697 15 Rb 1.1577865 -0.1166169 -0.1133661 -0.0545040 1.1287355 0.0167869 -0.0766029 0.0210999 1.2908643 16 Rb 1.1577865 0.1166169 -0.1133661 0.0545040 1.1287355 -0.0167869 -0.0766029 -0.0210999 1.2908643 17 Rb 1.1577865 0.1166169 -0.1133661 0.0545040 1.1287355 -0.0167869 -0.0766029 -0.0210999 1.2908643 18 Rb 1.1577865 -0.1166169 -0.1133661 -0.0545040 1.1287355 0.0167869 -0.0766029 0.0210999 1.2908643 19 Rb 1.3561214 -0.0419131 0.0746416 -0.0297885 1.1794021 0.0765957 0.0360817 0.0657617 0.8089697 20 Rb 1.3561214 0.0419131 0.0746416 0.0297885 1.1794021 -0.0765957 0.0360817 -0.0657617 0.8089697 21 Rb 1.0268121 0.1865171 0.0607502 0.2214894 1.4631906 0.0032400 0.0920416 -0.0311216 1.1965972 22 Rb 1.0268121 -0.1865171 0.0607502 -0.2214894 1.4631906 -0.0032400 0.0920416 0.0311216 1.1965972 23 Rb 1.2255815 -0.0749521 -0.0252518 -0.0737326 1.0016737 0.1194804 -0.0450742 0.1064685 1.5161009 24 Rb 1.2255815 0.0749521 -0.0252518 0.0737326 1.0016737 -0.1194804 -0.0450742 -0.1064685 1.5161009 25 Rb 1.2255815 0.0749521 0.0252518 0.0737326 1.0016737 0.1194804 0.0450742 0.1064685 1.5161009 26 Rb 1.2255815 -0.0749521 0.0252518 -0.0737326 1.0016737 -0.1194804 0.0450742 -0.1064685 1.5161009 27 Rb 1.0268121 -0.1865171 -0.0607502 -0.2214894 1.4631906 0.0032400 -0.0920416 -0.0311216 1.1965972 28 Rb 1.0268121 0.1865171 -0.0607502 0.2214894 1.4631906 -0.0032400 -0.0920416 0.0311216 1.1965972 29 Rb 1.3561214 0.0419131 -0.0746416 0.0297885 1.1794021 0.0765957 -0.0360817 0.0657617 0.8089697 30 Rb 1.3561214 -0.0419131 -0.0746416 -0.0297885 1.1794021 -0.0765957 -0.0360817 -0.0657617 0.8089697 31 Rb 1.1577865 -0.1166169 0.1133661 -0.0545040 1.1287355 -0.0167869 0.0766029 -0.0210999 1.2908643 32 Rb 1.1577865 0.1166169 0.1133661 0.0545040 1.1287355 0.0167869 0.0766029 0.0210999 1.2908643 33 Sn 1.4413088 0.0017434 0.0021030 0.0207297 1.3561451 -0.1476860 0.0310093 -0.1197213 1.3805022 34 Sn 1.4413088 -0.0017434 0.0021030 -0.0207297 1.3561451 0.1476860 0.0310093 0.1197213 1.3805022 35 Sn 1.4413088 0.0017434 -0.0021030 0.0207297 1.3561451 0.1476860 -0.0310093 0.1197213 1.3805022 36 Sn 1.4413088 -0.0017434 -0.0021030 -0.0207297 1.3561451 -0.1476860 -0.0310093 -0.1197213 1.3805022 37 Sn 1.4413088 0.0017434 -0.0021030 0.0207297 1.3561451 0.1476860 -0.0310093 0.1197213 1.3805022 38 Sn 1.4413088 -0.0017434 -0.0021030 -0.0207297 1.3561451 -0.1476860 -0.0310093 -0.1197213 1.3805022 39 Sn 1.4413088 -0.0017434 0.0021030 -0.0207297 1.3561451 0.1476860 0.0310093 0.1197213 1.3805022 40 Sn 1.4413088 0.0017434 0.0021030 0.0207297 1.3561451 -0.1476860 0.0310093 -0.1197213 1.3805022 41 O -1.7201182 -0.6659645 0.0171051 -0.5636428 -2.7855530 0.1147956 -0.1319620 -0.1627989 -1.6611076 42 O -1.7201182 0.6659645 0.0171051 0.5636428 -2.7855530 -0.1147956 -0.1319620 0.1627989 -1.6611076 43 O -1.9057240 0.1679466 0.6258385 0.2626549 -1.7420289 -0.5892619 0.4882691 -0.2501157 -2.5748540 44 O -1.9057240 -0.1679466 0.6258385 -0.2626549 -1.7420289 0.5892619 0.4882691 0.2501157 -2.5748540 45 O -2.5817682 0.3873721 0.6387953 0.1878315 -1.6015650 -0.3099627 0.3533329 -0.3531861 -1.9570727 46 O -2.5817682 -0.3873721 0.6387953 -0.1878315 -1.6015650 0.3099627 0.3533329 0.3531861 -1.9570727 47 O -2.5817682 -0.3873721 -0.6387953 -0.1878315 -1.6015650 -0.3099627 -0.3533329 -0.3531861 -1.9570727 48 O -2.5817682 0.3873721 -0.6387953 0.1878315 -1.6015650 0.3099627 -0.3533329 0.3531861 -1.9570727 49 O -1.9057240 -0.1679466 -0.6258385 -0.2626549 -1.7420289 -0.5892619 -0.4882691 -0.2501157 -2.5748540 50 O -1.9057240 0.1679466 -0.6258385 0.2626549 -1.7420289 0.5892619 -0.4882691 0.2501157 -2.5748540 51 O -1.7201182 0.6659645 -0.0171051 0.5636428 -2.7855530 0.1147956 0.1319620 -0.1627989 -1.6611076 52 O -1.7201182 -0.6659645 -0.0171051 -0.5636428 -2.7855530 -0.1147956 0.1319620 0.1627989 -1.6611076 53 O -1.7201182 -0.6659645 -0.0171051 -0.5636428 -2.7855530 -0.1147956 0.1319620 0.1627989 -1.6611076 54 O -1.7201182 0.6659645 -0.0171051 0.5636428 -2.7855530 0.1147956 0.1319620 -0.1627989 -1.6611076 55 O -1.9057240 -0.1679466 -0.6258385 -0.2626549 -1.7420289 -0.5892619 -0.4882691 -0.2501157 -2.5748540 56 O -1.9057240 0.1679466 -0.6258385 0.2626549 -1.7420289 0.5892619 -0.4882691 0.2501157 -2.5748540 57 O -2.5817682 0.3873721 -0.6387953 0.1878315 -1.6015650 0.3099627 -0.3533329 0.3531861 -1.9570727 58 O -2.5817682 -0.3873721 -0.6387953 -0.1878315 -1.6015650 -0.3099627 -0.3533329 -0.3531861 -1.9570727 59 O -2.5817682 0.3873721 0.6387953 0.1878315 -1.6015650 -0.3099627 0.3533329 -0.3531861 -1.9570727 60 O -2.5817682 -0.3873721 0.6387953 -0.1878315 -1.6015650 0.3099627 0.3533329 0.3531861 -1.9570727 61 O -1.9057240 0.1679466 0.6258385 0.2626549 -1.7420289 -0.5892619 0.4882691 -0.2501157 -2.5748540 62 O -1.9057240 -0.1679466 0.6258385 -0.2626549 -1.7420289 0.5892619 0.4882691 0.2501157 -2.5748540 63 O -1.7201182 0.6659645 0.0171051 0.5636428 -2.7855530 -0.1147956 -0.1319620 0.1627989 -1.6611076 64 O -1.7201182 -0.6659645 0.0171051 -0.5636428 -2.7855530 0.1147956 -0.1319620 -0.1627989 -1.6611076 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 11), data: (560, 19) @ (19, 11) |-- (60, 56), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 11), data: (560, 19) @ (19, 11) |-- (60, 56), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 11), data: (560, 19) @ (19, 11) |-- (60, 56), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 16), data: (524, 32) @ (32, 16) |-- (274, 258), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 16), data: (524, 32) @ (32, 16) |-- (274, 258), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.388 Solver_block: 200 / 960 - Time: 1.218 Solver_block: 300 / 960 - Time: 1.212 Solver_block: 400 / 960 - Time: 1.208 Solver_block: 500 / 960 - Time: 1.198 Solver_block: 600 / 960 - Time: 1.198 Solver_block: 700 / 960 - Time: 1.215 Solver_block: 800 / 960 - Time: 1.207 Solver_block: 900 / 960 - Time: 1.202 Solver_block: 960 / 960 - Time: 0.834 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.219 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 240 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 11), data: (560, 19) @ (19, 11) |-- (60, 56), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 11), data: (560, 19) @ (19, 11) |-- (60, 56), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 11), data: (560, 19) @ (19, 11) |-- (60, 56), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 10), data: (524, 26) @ (26, 10) |-- (274, 258), data: True |-- (250, 240), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 16), data: (524, 32) @ (32, 16) |-- (274, 258), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 16), data: (524, 32) @ (32, 16) |-- (274, 258), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:32:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:32:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.730455470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.790680210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.903514690000005 Atomic positions (fractional): 1 Rb 0.03449196922140 0.11138052664480 0.20475704160583 85.468 2 Rb 0.03449196922140 0.38861947335520 0.70475704160582 85.468 3 Rb 0.12425083385948 0.82502786942745 0.15905404553561 85.468 4 Rb 0.12425083385948 0.67497213057255 0.65905404553561 85.468 5 Rb 0.22640331075878 0.19052521235983 0.44356904336026 85.468 6 Rb 0.22640331075878 0.30947478764017 0.94356904336026 85.468 7 Rb 0.24017463961471 0.05668132722721 0.03715606485360 85.468 8 Rb 0.24017463961471 0.44331867277279 0.53715606485360 85.468 9 Rb 0.25982536038529 0.55668132722721 0.03715606485360 85.468 10 Rb 0.25982536038529 0.94331867277279 0.53715606485360 85.468 11 Rb 0.27359668924122 0.69052521235983 0.44356904336026 85.468 12 Rb 0.27359668924122 0.80947478764017 0.94356904336026 85.468 13 Rb 0.37574916614052 0.32502786942745 0.15905404553561 85.468 14 Rb 0.37574916614052 0.17497213057255 0.65905404553561 85.468 15 Rb 0.46550803077860 0.61138052664480 0.20475704160583 85.468 16 Rb 0.46550803077860 0.88861947335520 0.70475704160582 85.468 17 Rb 0.53449196922140 0.11138052664480 0.29524295839418 85.468 18 Rb 0.53449196922140 0.38861947335520 0.79524295839418 85.468 19 Rb 0.62425083385948 0.82502786942745 0.34094595446439 85.468 20 Rb 0.62425083385948 0.67497213057255 0.84094595446439 85.468 21 Rb 0.72640331075878 0.19052521235983 0.05643095663974 85.468 22 Rb 0.72640331075878 0.30947478764017 0.55643095663974 85.468 23 Rb 0.74017463961471 0.05668132722721 0.46284393514640 85.468 24 Rb 0.74017463961471 0.44331867277279 0.96284393514640 85.468 25 Rb 0.75982536038529 0.55668132722721 0.46284393514640 85.468 26 Rb 0.75982536038529 0.94331867277279 0.96284393514640 85.468 27 Rb 0.77359668924122 0.69052521235983 0.05643095663974 85.468 28 Rb 0.77359668924122 0.80947478764017 0.55643095663974 85.468 29 Rb 0.87574916614052 0.32502786942745 0.34094595446439 85.468 30 Rb 0.87574916614052 0.17497213057255 0.84094595446439 85.468 31 Rb 0.96550803077860 0.61138052664480 0.29524295839418 85.468 32 Rb 0.96550803077860 0.88861947335520 0.79524295839418 85.468 33 Sn 0.10670235999878 0.93429430645883 0.35305375562787 118.710 34 Sn 0.10670235999878 0.56570569354117 0.85305375562787 118.710 35 Sn 0.39329764000122 0.06570569354117 0.85305375562787 118.710 36 Sn 0.39329764000122 0.43429430645883 0.35305375562787 118.710 37 Sn 0.60670235999878 0.93429430645883 0.14694624437213 118.710 38 Sn 0.60670235999878 0.56570569354117 0.64694624437213 118.710 39 Sn 0.89329764000122 0.43429430645883 0.14694624437213 118.710 40 Sn 0.89329764000122 0.06570569354117 0.64694624437213 118.710 41 O 0.03496662697184 0.58977018372923 0.15549593997826 15.999 42 O 0.03496662697184 0.91022981627077 0.65549593997826 15.999 43 O 0.04383279485301 0.35763575736164 0.06874246575878 15.999 44 O 0.04383279485301 0.14236424263836 0.56874246575878 15.999 45 O 0.13280035357515 0.47965791297028 0.40020016226144 15.999 46 O 0.13280035357515 0.02034208702972 0.90020016226144 15.999 47 O 0.36719964642485 0.97965791297028 0.40020016226144 15.999 48 O 0.36719964642485 0.52034208702972 0.90020016226144 15.999 49 O 0.45616720514699 0.85763575736164 0.06874246575878 15.999 50 O 0.45616720514699 0.64236424263836 0.56874246575878 15.999 51 O 0.46503337302816 0.08977018372923 0.15549593997826 15.999 52 O 0.46503337302816 0.41022981627077 0.65549593997826 15.999 53 O 0.53496662697183 0.58977018372923 0.34450406002174 15.999 54 O 0.53496662697183 0.91022981627077 0.84450406002174 15.999 55 O 0.54383279485301 0.14236424263836 0.93125753424122 15.999 56 O 0.54383279485301 0.35763575736164 0.43125753424122 15.999 57 O 0.63280035357515 0.47965791297028 0.09979983773856 15.999 58 O 0.63280035357515 0.02034208702972 0.59979983773856 15.999 59 O 0.86719964642485 0.52034208702972 0.59979983773856 15.999 60 O 0.86719964642485 0.97965791297028 0.09979983773856 15.999 61 O 0.95616720514699 0.64236424263836 0.93125753424122 15.999 62 O 0.95616720514699 0.85763575736164 0.43125753424122 15.999 63 O 0.96503337302817 0.08977018372923 0.34450406002174 15.999 64 O 0.96503337302817 0.41022981627077 0.84450406002174 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.460910940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.790680210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.903514690000005 Atomic positions (fractional): 1 Rb 0.01724598461070 0.11138052664480 0.20475704160583 85.468 > 1 2 Rb 0.51724598461070 0.11138052664480 0.20475704160583 85.468 > 1 3 Rb 0.01724598461070 0.38861947335520 0.70475704160582 85.468 > 3 4 Rb 0.51724598461070 0.38861947335520 0.70475704160582 85.468 > 3 5 Rb 0.06212541692974 0.82502786942745 0.15905404553561 85.468 > 5 6 Rb 0.56212541692974 0.82502786942745 0.15905404553561 85.468 > 5 7 Rb 0.06212541692974 0.67497213057255 0.65905404553561 85.468 > 7 8 Rb 0.56212541692974 0.67497213057255 0.65905404553561 85.468 > 7 9 Rb 0.11320165537939 0.19052521235983 0.44356904336026 85.468 > 9 10 Rb 0.61320165537939 0.19052521235983 0.44356904336026 85.468 > 9 11 Rb 0.11320165537939 0.30947478764017 0.94356904336026 85.468 > 11 12 Rb 0.61320165537939 0.30947478764017 0.94356904336026 85.468 > 11 13 Rb 0.12008731980736 0.05668132722721 0.03715606485360 85.468 > 13 14 Rb 0.62008731980736 0.05668132722721 0.03715606485360 85.468 > 13 15 Rb 0.12008731980736 0.44331867277279 0.53715606485360 85.468 > 15 16 Rb 0.62008731980736 0.44331867277279 0.53715606485360 85.468 > 15 17 Rb 0.12991268019264 0.55668132722721 0.03715606485360 85.468 > 17 18 Rb 0.62991268019264 0.55668132722721 0.03715606485360 85.468 > 17 19 Rb 0.12991268019264 0.94331867277279 0.53715606485360 85.468 > 19 20 Rb 0.62991268019264 0.94331867277279 0.53715606485360 85.468 > 19 21 Rb 0.13679834462061 0.69052521235983 0.44356904336026 85.468 > 21 22 Rb 0.63679834462061 0.69052521235983 0.44356904336026 85.468 > 21 23 Rb 0.13679834462061 0.80947478764017 0.94356904336026 85.468 > 23 24 Rb 0.63679834462061 0.80947478764017 0.94356904336026 85.468 > 23 25 Rb 0.18787458307026 0.32502786942745 0.15905404553561 85.468 > 25 26 Rb 0.68787458307026 0.32502786942745 0.15905404553561 85.468 > 25 27 Rb 0.18787458307026 0.17497213057255 0.65905404553561 85.468 > 27 28 Rb 0.68787458307026 0.17497213057255 0.65905404553561 85.468 > 27 29 Rb 0.23275401538930 0.61138052664480 0.20475704160583 85.468 > 29 30 Rb 0.73275401538930 0.61138052664480 0.20475704160583 85.468 > 29 31 Rb 0.23275401538930 0.88861947335520 0.70475704160582 85.468 > 31 32 Rb 0.73275401538930 0.88861947335520 0.70475704160582 85.468 > 31 33 Rb 0.26724598461070 0.11138052664480 0.29524295839418 85.468 > 33 34 Rb 0.76724598461070 0.11138052664480 0.29524295839418 85.468 > 33 35 Rb 0.26724598461070 0.38861947335520 0.79524295839418 85.468 > 35 36 Rb 0.76724598461070 0.38861947335520 0.79524295839418 85.468 > 35 37 Rb 0.31212541692974 0.82502786942745 0.34094595446439 85.468 > 37 38 Rb 0.81212541692974 0.82502786942745 0.34094595446439 85.468 > 37 39 Rb 0.31212541692974 0.67497213057255 0.84094595446439 85.468 > 39 40 Rb 0.81212541692974 0.67497213057255 0.84094595446439 85.468 > 39 41 Rb 0.36320165537939 0.19052521235983 0.05643095663974 85.468 > 41 42 Rb 0.86320165537939 0.19052521235983 0.05643095663974 85.468 > 41 43 Rb 0.36320165537939 0.30947478764017 0.55643095663974 85.468 > 43 44 Rb 0.86320165537939 0.30947478764017 0.55643095663974 85.468 > 43 45 Rb 0.37008731980736 0.05668132722721 0.46284393514640 85.468 > 45 46 Rb 0.87008731980736 0.05668132722721 0.46284393514640 85.468 > 45 47 Rb 0.37008731980736 0.44331867277279 0.96284393514640 85.468 > 47 48 Rb 0.87008731980736 0.44331867277279 0.96284393514640 85.468 > 47 49 Rb 0.37991268019264 0.55668132722721 0.46284393514640 85.468 > 49 50 Rb 0.87991268019264 0.55668132722721 0.46284393514640 85.468 > 49 51 Rb 0.37991268019264 0.94331867277279 0.96284393514640 85.468 > 51 52 Rb 0.87991268019264 0.94331867277279 0.96284393514640 85.468 > 51 53 Rb 0.38679834462061 0.69052521235983 0.05643095663974 85.468 > 53 54 Rb 0.88679834462061 0.69052521235983 0.05643095663974 85.468 > 53 55 Rb 0.38679834462061 0.80947478764017 0.55643095663974 85.468 > 55 56 Rb 0.88679834462061 0.80947478764017 0.55643095663974 85.468 > 55 57 Rb 0.43787458307026 0.32502786942745 0.34094595446439 85.468 > 57 58 Rb 0.93787458307026 0.32502786942745 0.34094595446439 85.468 > 57 59 Rb 0.43787458307026 0.17497213057255 0.84094595446439 85.468 > 59 60 Rb 0.93787458307026 0.17497213057255 0.84094595446439 85.468 > 59 61 Rb 0.48275401538930 0.61138052664480 0.29524295839418 85.468 > 61 62 Rb 0.98275401538930 0.61138052664480 0.29524295839418 85.468 > 61 63 Rb 0.48275401538930 0.88861947335520 0.79524295839418 85.468 > 63 64 Rb 0.98275401538930 0.88861947335520 0.79524295839418 85.468 > 63 65 Sn 0.05335117999939 0.93429430645883 0.35305375562787 118.710 > 65 66 Sn 0.55335117999939 0.93429430645883 0.35305375562787 118.710 > 65 67 Sn 0.05335117999939 0.56570569354117 0.85305375562787 118.710 > 67 68 Sn 0.55335117999939 0.56570569354117 0.85305375562787 118.710 > 67 69 Sn 0.19664882000061 0.06570569354117 0.85305375562787 118.710 > 69 70 Sn 0.69664882000061 0.06570569354117 0.85305375562787 118.710 > 69 71 Sn 0.19664882000061 0.43429430645883 0.35305375562787 118.710 > 71 72 Sn 0.69664882000061 0.43429430645883 0.35305375562787 118.710 > 71 73 Sn 0.30335117999939 0.93429430645883 0.14694624437213 118.710 > 73 74 Sn 0.80335117999939 0.93429430645883 0.14694624437213 118.710 > 73 75 Sn 0.30335117999939 0.56570569354117 0.64694624437213 118.710 > 75 76 Sn 0.80335117999939 0.56570569354117 0.64694624437213 118.710 > 75 77 Sn 0.44664882000061 0.43429430645883 0.14694624437213 118.710 > 77 78 Sn 0.94664882000061 0.43429430645883 0.14694624437213 118.710 > 77 79 Sn 0.44664882000061 0.06570569354117 0.64694624437213 118.710 > 79 80 Sn 0.94664882000061 0.06570569354117 0.64694624437213 118.710 > 79 81 O 0.01748331348592 0.58977018372923 0.15549593997826 15.999 > 81 82 O 0.51748331348592 0.58977018372923 0.15549593997826 15.999 > 81 83 O 0.01748331348592 0.91022981627077 0.65549593997826 15.999 > 83 84 O 0.51748331348592 0.91022981627077 0.65549593997826 15.999 > 83 85 O 0.02191639742651 0.35763575736164 0.06874246575878 15.999 > 85 86 O 0.52191639742651 0.35763575736164 0.06874246575878 15.999 > 85 87 O 0.02191639742651 0.14236424263836 0.56874246575878 15.999 > 87 88 O 0.52191639742651 0.14236424263836 0.56874246575878 15.999 > 87 89 O 0.06640017678757 0.47965791297028 0.40020016226144 15.999 > 89 90 O 0.56640017678757 0.47965791297028 0.40020016226144 15.999 > 89 91 O 0.06640017678757 0.02034208702972 0.90020016226144 15.999 > 91 92 O 0.56640017678757 0.02034208702972 0.90020016226144 15.999 > 91 93 O 0.18359982321243 0.97965791297028 0.40020016226144 15.999 > 93 94 O 0.68359982321243 0.97965791297028 0.40020016226144 15.999 > 93 95 O 0.18359982321243 0.52034208702972 0.90020016226144 15.999 > 95 96 O 0.68359982321243 0.52034208702972 0.90020016226144 15.999 > 95 97 O 0.22808360257349 0.85763575736164 0.06874246575878 15.999 > 97 98 O 0.72808360257349 0.85763575736164 0.06874246575878 15.999 > 97 99 O 0.22808360257349 0.64236424263836 0.56874246575878 15.999 > 99 100 O 0.72808360257349 0.64236424263836 0.56874246575878 15.999 > 99 101 O 0.23251668651408 0.08977018372923 0.15549593997826 15.999 > 101 102 O 0.73251668651408 0.08977018372923 0.15549593997826 15.999 > 101 103 O 0.23251668651408 0.41022981627077 0.65549593997826 15.999 > 103 104 O 0.73251668651408 0.41022981627077 0.65549593997826 15.999 > 103 105 O 0.26748331348592 0.58977018372923 0.34450406002174 15.999 > 105 106 O 0.76748331348592 0.58977018372923 0.34450406002174 15.999 > 105 107 O 0.26748331348592 0.91022981627077 0.84450406002174 15.999 > 107 108 O 0.76748331348592 0.91022981627077 0.84450406002174 15.999 > 107 109 O 0.27191639742651 0.14236424263836 0.93125753424122 15.999 > 109 110 O 0.77191639742651 0.14236424263836 0.93125753424122 15.999 > 109 111 O 0.27191639742651 0.35763575736164 0.43125753424122 15.999 > 111 112 O 0.77191639742651 0.35763575736164 0.43125753424122 15.999 > 111 113 O 0.31640017678757 0.47965791297028 0.09979983773856 15.999 > 113 114 O 0.81640017678757 0.47965791297028 0.09979983773856 15.999 > 113 115 O 0.31640017678757 0.02034208702972 0.59979983773856 15.999 > 115 116 O 0.81640017678757 0.02034208702972 0.59979983773856 15.999 > 115 117 O 0.43359982321243 0.52034208702972 0.59979983773856 15.999 > 117 118 O 0.93359982321243 0.52034208702972 0.59979983773856 15.999 > 117 119 O 0.43359982321243 0.97965791297028 0.09979983773856 15.999 > 119 120 O 0.93359982321243 0.97965791297028 0.09979983773856 15.999 > 119 121 O 0.47808360257349 0.64236424263836 0.93125753424122 15.999 > 121 122 O 0.97808360257349 0.64236424263836 0.93125753424122 15.999 > 121 123 O 0.47808360257349 0.85763575736164 0.43125753424122 15.999 > 123 124 O 0.97808360257349 0.85763575736164 0.43125753424122 15.999 > 123 125 O 0.48251668651408 0.08977018372923 0.34450406002174 15.999 > 125 126 O 0.98251668651408 0.08977018372923 0.34450406002174 15.999 > 125 127 O 0.48251668651408 0.41022981627077 0.84450406002174 15.999 > 127 128 O 0.98251668651408 0.41022981627077 0.84450406002174 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7636123 0.0000000 0.0000000 0.0000000 3.8049325 0.0000000 0.0000000 0.0000000 3.7725295 -------------------------- Born effective charges -------------------------- 1 Rb 1.1577865 0.1166169 0.1133661 0.0545040 1.1287355 0.0167869 0.0766029 0.0210999 1.2908643 2 Rb 1.1577865 -0.1166169 0.1133661 -0.0545040 1.1287355 -0.0167869 0.0766029 -0.0210999 1.2908643 3 Rb 1.3561214 -0.0419131 -0.0746416 -0.0297885 1.1794021 -0.0765957 -0.0360817 -0.0657617 0.8089697 4 Rb 1.3561214 0.0419131 -0.0746416 0.0297885 1.1794021 0.0765957 -0.0360817 0.0657617 0.8089697 5 Rb 1.0268121 0.1865171 -0.0607502 0.2214894 1.4631906 -0.0032400 -0.0920416 0.0311216 1.1965972 6 Rb 1.0268121 -0.1865171 -0.0607502 -0.2214894 1.4631906 0.0032400 -0.0920416 -0.0311216 1.1965972 7 Rb 1.2255815 -0.0749521 0.0252518 -0.0737326 1.0016737 -0.1194804 0.0450742 -0.1064685 1.5161009 8 Rb 1.2255815 0.0749521 0.0252518 0.0737326 1.0016737 0.1194804 0.0450742 0.1064685 1.5161009 9 Rb 1.2255815 0.0749521 -0.0252518 0.0737326 1.0016737 -0.1194804 -0.0450742 -0.1064685 1.5161009 10 Rb 1.2255815 -0.0749521 -0.0252518 -0.0737326 1.0016737 0.1194804 -0.0450742 0.1064685 1.5161009 11 Rb 1.0268121 -0.1865171 0.0607502 -0.2214894 1.4631906 -0.0032400 0.0920416 0.0311216 1.1965972 12 Rb 1.0268121 0.1865171 0.0607502 0.2214894 1.4631906 0.0032400 0.0920416 -0.0311216 1.1965972 13 Rb 1.3561214 0.0419131 0.0746416 0.0297885 1.1794021 -0.0765957 0.0360817 -0.0657617 0.8089697 14 Rb 1.3561214 -0.0419131 0.0746416 -0.0297885 1.1794021 0.0765957 0.0360817 0.0657617 0.8089697 15 Rb 1.1577865 -0.1166169 -0.1133661 -0.0545040 1.1287355 0.0167869 -0.0766029 0.0210999 1.2908643 16 Rb 1.1577865 0.1166169 -0.1133661 0.0545040 1.1287355 -0.0167869 -0.0766029 -0.0210999 1.2908643 17 Rb 1.1577865 0.1166169 -0.1133661 0.0545040 1.1287355 -0.0167869 -0.0766029 -0.0210999 1.2908643 18 Rb 1.1577865 -0.1166169 -0.1133661 -0.0545040 1.1287355 0.0167869 -0.0766029 0.0210999 1.2908643 19 Rb 1.3561214 -0.0419131 0.0746416 -0.0297885 1.1794021 0.0765957 0.0360817 0.0657617 0.8089697 20 Rb 1.3561214 0.0419131 0.0746416 0.0297885 1.1794021 -0.0765957 0.0360817 -0.0657617 0.8089697 21 Rb 1.0268121 0.1865171 0.0607502 0.2214894 1.4631906 0.0032400 0.0920416 -0.0311216 1.1965972 22 Rb 1.0268121 -0.1865171 0.0607502 -0.2214894 1.4631906 -0.0032400 0.0920416 0.0311216 1.1965972 23 Rb 1.2255815 -0.0749521 -0.0252518 -0.0737326 1.0016737 0.1194804 -0.0450742 0.1064685 1.5161009 24 Rb 1.2255815 0.0749521 -0.0252518 0.0737326 1.0016737 -0.1194804 -0.0450742 -0.1064685 1.5161009 25 Rb 1.2255815 0.0749521 0.0252518 0.0737326 1.0016737 0.1194804 0.0450742 0.1064685 1.5161009 26 Rb 1.2255815 -0.0749521 0.0252518 -0.0737326 1.0016737 -0.1194804 0.0450742 -0.1064685 1.5161009 27 Rb 1.0268121 -0.1865171 -0.0607502 -0.2214894 1.4631906 0.0032400 -0.0920416 -0.0311216 1.1965972 28 Rb 1.0268121 0.1865171 -0.0607502 0.2214894 1.4631906 -0.0032400 -0.0920416 0.0311216 1.1965972 29 Rb 1.3561214 0.0419131 -0.0746416 0.0297885 1.1794021 0.0765957 -0.0360817 0.0657617 0.8089697 30 Rb 1.3561214 -0.0419131 -0.0746416 -0.0297885 1.1794021 -0.0765957 -0.0360817 -0.0657617 0.8089697 31 Rb 1.1577865 -0.1166169 0.1133661 -0.0545040 1.1287355 -0.0167869 0.0766029 -0.0210999 1.2908643 32 Rb 1.1577865 0.1166169 0.1133661 0.0545040 1.1287355 0.0167869 0.0766029 0.0210999 1.2908643 33 Sn 1.4413088 0.0017434 0.0021030 0.0207297 1.3561451 -0.1476860 0.0310093 -0.1197213 1.3805022 34 Sn 1.4413088 -0.0017434 0.0021030 -0.0207297 1.3561451 0.1476860 0.0310093 0.1197213 1.3805022 35 Sn 1.4413088 0.0017434 -0.0021030 0.0207297 1.3561451 0.1476860 -0.0310093 0.1197213 1.3805022 36 Sn 1.4413088 -0.0017434 -0.0021030 -0.0207297 1.3561451 -0.1476860 -0.0310093 -0.1197213 1.3805022 37 Sn 1.4413088 0.0017434 -0.0021030 0.0207297 1.3561451 0.1476860 -0.0310093 0.1197213 1.3805022 38 Sn 1.4413088 -0.0017434 -0.0021030 -0.0207297 1.3561451 -0.1476860 -0.0310093 -0.1197213 1.3805022 39 Sn 1.4413088 -0.0017434 0.0021030 -0.0207297 1.3561451 0.1476860 0.0310093 0.1197213 1.3805022 40 Sn 1.4413088 0.0017434 0.0021030 0.0207297 1.3561451 -0.1476860 0.0310093 -0.1197213 1.3805022 41 O -1.7201182 -0.6659645 0.0171051 -0.5636428 -2.7855530 0.1147956 -0.1319620 -0.1627989 -1.6611076 42 O -1.7201182 0.6659645 0.0171051 0.5636428 -2.7855530 -0.1147956 -0.1319620 0.1627989 -1.6611076 43 O -1.9057240 0.1679466 0.6258385 0.2626549 -1.7420289 -0.5892619 0.4882691 -0.2501157 -2.5748540 44 O -1.9057240 -0.1679466 0.6258385 -0.2626549 -1.7420289 0.5892619 0.4882691 0.2501157 -2.5748540 45 O -2.5817682 0.3873721 0.6387953 0.1878315 -1.6015650 -0.3099627 0.3533329 -0.3531861 -1.9570727 46 O -2.5817682 -0.3873721 0.6387953 -0.1878315 -1.6015650 0.3099627 0.3533329 0.3531861 -1.9570727 47 O -2.5817682 -0.3873721 -0.6387953 -0.1878315 -1.6015650 -0.3099627 -0.3533329 -0.3531861 -1.9570727 48 O -2.5817682 0.3873721 -0.6387953 0.1878315 -1.6015650 0.3099627 -0.3533329 0.3531861 -1.9570727 49 O -1.9057240 -0.1679466 -0.6258385 -0.2626549 -1.7420289 -0.5892619 -0.4882691 -0.2501157 -2.5748540 50 O -1.9057240 0.1679466 -0.6258385 0.2626549 -1.7420289 0.5892619 -0.4882691 0.2501157 -2.5748540 51 O -1.7201182 0.6659645 -0.0171051 0.5636428 -2.7855530 0.1147956 0.1319620 -0.1627989 -1.6611076 52 O -1.7201182 -0.6659645 -0.0171051 -0.5636428 -2.7855530 -0.1147956 0.1319620 0.1627989 -1.6611076 53 O -1.7201182 -0.6659645 -0.0171051 -0.5636428 -2.7855530 -0.1147956 0.1319620 0.1627989 -1.6611076 54 O -1.7201182 0.6659645 -0.0171051 0.5636428 -2.7855530 0.1147956 0.1319620 -0.1627989 -1.6611076 55 O -1.9057240 -0.1679466 -0.6258385 -0.2626549 -1.7420289 -0.5892619 -0.4882691 -0.2501157 -2.5748540 56 O -1.9057240 0.1679466 -0.6258385 0.2626549 -1.7420289 0.5892619 -0.4882691 0.2501157 -2.5748540 57 O -2.5817682 0.3873721 -0.6387953 0.1878315 -1.6015650 0.3099627 -0.3533329 0.3531861 -1.9570727 58 O -2.5817682 -0.3873721 -0.6387953 -0.1878315 -1.6015650 -0.3099627 -0.3533329 -0.3531861 -1.9570727 59 O -2.5817682 0.3873721 0.6387953 0.1878315 -1.6015650 -0.3099627 0.3533329 -0.3531861 -1.9570727 60 O -2.5817682 -0.3873721 0.6387953 -0.1878315 -1.6015650 0.3099627 0.3533329 0.3531861 -1.9570727 61 O -1.9057240 0.1679466 0.6258385 0.2626549 -1.7420289 -0.5892619 0.4882691 -0.2501157 -2.5748540 62 O -1.9057240 -0.1679466 0.6258385 -0.2626549 -1.7420289 0.5892619 0.4882691 0.2501157 -2.5748540 63 O -1.7201182 0.6659645 0.0171051 0.5636428 -2.7855530 -0.1147956 -0.1319620 0.1627989 -1.6611076 64 O -1.7201182 -0.6659645 0.0171051 -0.5636428 -2.7855530 0.1147956 -0.1319620 -0.1627989 -1.6611076 ---------------------------------------------------------------------------- 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[ 5, 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[ 9, 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[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:33:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:33:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.730455470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.790680210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.903514690000005 Atomic positions (fractional): 1 Rb 0.03449196922140 0.11138052664480 0.20475704160583 85.468 2 Rb 0.03449196922140 0.38861947335520 0.70475704160582 85.468 3 Rb 0.12425083385948 0.82502786942745 0.15905404553561 85.468 4 Rb 0.12425083385948 0.67497213057255 0.65905404553561 85.468 5 Rb 0.22640331075878 0.19052521235983 0.44356904336026 85.468 6 Rb 0.22640331075878 0.30947478764017 0.94356904336026 85.468 7 Rb 0.24017463961471 0.05668132722721 0.03715606485360 85.468 8 Rb 0.24017463961471 0.44331867277279 0.53715606485360 85.468 9 Rb 0.25982536038529 0.55668132722721 0.03715606485360 85.468 10 Rb 0.25982536038529 0.94331867277279 0.53715606485360 85.468 11 Rb 0.27359668924122 0.69052521235983 0.44356904336026 85.468 12 Rb 0.27359668924122 0.80947478764017 0.94356904336026 85.468 13 Rb 0.37574916614052 0.32502786942745 0.15905404553561 85.468 14 Rb 0.37574916614052 0.17497213057255 0.65905404553561 85.468 15 Rb 0.46550803077860 0.61138052664480 0.20475704160583 85.468 16 Rb 0.46550803077860 0.88861947335520 0.70475704160582 85.468 17 Rb 0.53449196922140 0.11138052664480 0.29524295839418 85.468 18 Rb 0.53449196922140 0.38861947335520 0.79524295839418 85.468 19 Rb 0.62425083385948 0.82502786942745 0.34094595446439 85.468 20 Rb 0.62425083385948 0.67497213057255 0.84094595446439 85.468 21 Rb 0.72640331075878 0.19052521235983 0.05643095663974 85.468 22 Rb 0.72640331075878 0.30947478764017 0.55643095663974 85.468 23 Rb 0.74017463961471 0.05668132722721 0.46284393514640 85.468 24 Rb 0.74017463961471 0.44331867277279 0.96284393514640 85.468 25 Rb 0.75982536038529 0.55668132722721 0.46284393514640 85.468 26 Rb 0.75982536038529 0.94331867277279 0.96284393514640 85.468 27 Rb 0.77359668924122 0.69052521235983 0.05643095663974 85.468 28 Rb 0.77359668924122 0.80947478764017 0.55643095663974 85.468 29 Rb 0.87574916614052 0.32502786942745 0.34094595446439 85.468 30 Rb 0.87574916614052 0.17497213057255 0.84094595446439 85.468 31 Rb 0.96550803077860 0.61138052664480 0.29524295839418 85.468 32 Rb 0.96550803077860 0.88861947335520 0.79524295839418 85.468 33 Sn 0.10670235999878 0.93429430645883 0.35305375562787 118.710 34 Sn 0.10670235999878 0.56570569354117 0.85305375562787 118.710 35 Sn 0.39329764000122 0.06570569354117 0.85305375562787 118.710 36 Sn 0.39329764000122 0.43429430645883 0.35305375562787 118.710 37 Sn 0.60670235999878 0.93429430645883 0.14694624437213 118.710 38 Sn 0.60670235999878 0.56570569354117 0.64694624437213 118.710 39 Sn 0.89329764000122 0.43429430645883 0.14694624437213 118.710 40 Sn 0.89329764000122 0.06570569354117 0.64694624437213 118.710 41 O 0.03496662697184 0.58977018372923 0.15549593997826 15.999 42 O 0.03496662697184 0.91022981627077 0.65549593997826 15.999 43 O 0.04383279485301 0.35763575736164 0.06874246575878 15.999 44 O 0.04383279485301 0.14236424263836 0.56874246575878 15.999 45 O 0.13280035357515 0.47965791297028 0.40020016226144 15.999 46 O 0.13280035357515 0.02034208702972 0.90020016226144 15.999 47 O 0.36719964642485 0.97965791297028 0.40020016226144 15.999 48 O 0.36719964642485 0.52034208702972 0.90020016226144 15.999 49 O 0.45616720514699 0.85763575736164 0.06874246575878 15.999 50 O 0.45616720514699 0.64236424263836 0.56874246575878 15.999 51 O 0.46503337302816 0.08977018372923 0.15549593997826 15.999 52 O 0.46503337302816 0.41022981627077 0.65549593997826 15.999 53 O 0.53496662697183 0.58977018372923 0.34450406002174 15.999 54 O 0.53496662697183 0.91022981627077 0.84450406002174 15.999 55 O 0.54383279485301 0.14236424263836 0.93125753424122 15.999 56 O 0.54383279485301 0.35763575736164 0.43125753424122 15.999 57 O 0.63280035357515 0.47965791297028 0.09979983773856 15.999 58 O 0.63280035357515 0.02034208702972 0.59979983773856 15.999 59 O 0.86719964642485 0.52034208702972 0.59979983773856 15.999 60 O 0.86719964642485 0.97965791297028 0.09979983773856 15.999 61 O 0.95616720514699 0.64236424263836 0.93125753424122 15.999 62 O 0.95616720514699 0.85763575736164 0.43125753424122 15.999 63 O 0.96503337302817 0.08977018372923 0.34450406002174 15.999 64 O 0.96503337302817 0.41022981627077 0.84450406002174 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.460910940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.790680210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.903514690000005 Atomic positions (fractional): 1 Rb 0.01724598461070 0.11138052664480 0.20475704160583 85.468 > 1 2 Rb 0.51724598461070 0.11138052664480 0.20475704160583 85.468 > 1 3 Rb 0.01724598461070 0.38861947335520 0.70475704160582 85.468 > 3 4 Rb 0.51724598461070 0.38861947335520 0.70475704160582 85.468 > 3 5 Rb 0.06212541692974 0.82502786942745 0.15905404553561 85.468 > 5 6 Rb 0.56212541692974 0.82502786942745 0.15905404553561 85.468 > 5 7 Rb 0.06212541692974 0.67497213057255 0.65905404553561 85.468 > 7 8 Rb 0.56212541692974 0.67497213057255 0.65905404553561 85.468 > 7 9 Rb 0.11320165537939 0.19052521235983 0.44356904336026 85.468 > 9 10 Rb 0.61320165537939 0.19052521235983 0.44356904336026 85.468 > 9 11 Rb 0.11320165537939 0.30947478764017 0.94356904336026 85.468 > 11 12 Rb 0.61320165537939 0.30947478764017 0.94356904336026 85.468 > 11 13 Rb 0.12008731980736 0.05668132722721 0.03715606485360 85.468 > 13 14 Rb 0.62008731980736 0.05668132722721 0.03715606485360 85.468 > 13 15 Rb 0.12008731980736 0.44331867277279 0.53715606485360 85.468 > 15 16 Rb 0.62008731980736 0.44331867277279 0.53715606485360 85.468 > 15 17 Rb 0.12991268019264 0.55668132722721 0.03715606485360 85.468 > 17 18 Rb 0.62991268019264 0.55668132722721 0.03715606485360 85.468 > 17 19 Rb 0.12991268019264 0.94331867277279 0.53715606485360 85.468 > 19 20 Rb 0.62991268019264 0.94331867277279 0.53715606485360 85.468 > 19 21 Rb 0.13679834462061 0.69052521235983 0.44356904336026 85.468 > 21 22 Rb 0.63679834462061 0.69052521235983 0.44356904336026 85.468 > 21 23 Rb 0.13679834462061 0.80947478764017 0.94356904336026 85.468 > 23 24 Rb 0.63679834462061 0.80947478764017 0.94356904336026 85.468 > 23 25 Rb 0.18787458307026 0.32502786942745 0.15905404553561 85.468 > 25 26 Rb 0.68787458307026 0.32502786942745 0.15905404553561 85.468 > 25 27 Rb 0.18787458307026 0.17497213057255 0.65905404553561 85.468 > 27 28 Rb 0.68787458307026 0.17497213057255 0.65905404553561 85.468 > 27 29 Rb 0.23275401538930 0.61138052664480 0.20475704160583 85.468 > 29 30 Rb 0.73275401538930 0.61138052664480 0.20475704160583 85.468 > 29 31 Rb 0.23275401538930 0.88861947335520 0.70475704160582 85.468 > 31 32 Rb 0.73275401538930 0.88861947335520 0.70475704160582 85.468 > 31 33 Rb 0.26724598461070 0.11138052664480 0.29524295839418 85.468 > 33 34 Rb 0.76724598461070 0.11138052664480 0.29524295839418 85.468 > 33 35 Rb 0.26724598461070 0.38861947335520 0.79524295839418 85.468 > 35 36 Rb 0.76724598461070 0.38861947335520 0.79524295839418 85.468 > 35 37 Rb 0.31212541692974 0.82502786942745 0.34094595446439 85.468 > 37 38 Rb 0.81212541692974 0.82502786942745 0.34094595446439 85.468 > 37 39 Rb 0.31212541692974 0.67497213057255 0.84094595446439 85.468 > 39 40 Rb 0.81212541692974 0.67497213057255 0.84094595446439 85.468 > 39 41 Rb 0.36320165537939 0.19052521235983 0.05643095663974 85.468 > 41 42 Rb 0.86320165537939 0.19052521235983 0.05643095663974 85.468 > 41 43 Rb 0.36320165537939 0.30947478764017 0.55643095663974 85.468 > 43 44 Rb 0.86320165537939 0.30947478764017 0.55643095663974 85.468 > 43 45 Rb 0.37008731980736 0.05668132722721 0.46284393514640 85.468 > 45 46 Rb 0.87008731980736 0.05668132722721 0.46284393514640 85.468 > 45 47 Rb 0.37008731980736 0.44331867277279 0.96284393514640 85.468 > 47 48 Rb 0.87008731980736 0.44331867277279 0.96284393514640 85.468 > 47 49 Rb 0.37991268019264 0.55668132722721 0.46284393514640 85.468 > 49 50 Rb 0.87991268019264 0.55668132722721 0.46284393514640 85.468 > 49 51 Rb 0.37991268019264 0.94331867277279 0.96284393514640 85.468 > 51 52 Rb 0.87991268019264 0.94331867277279 0.96284393514640 85.468 > 51 53 Rb 0.38679834462061 0.69052521235983 0.05643095663974 85.468 > 53 54 Rb 0.88679834462061 0.69052521235983 0.05643095663974 85.468 > 53 55 Rb 0.38679834462061 0.80947478764017 0.55643095663974 85.468 > 55 56 Rb 0.88679834462061 0.80947478764017 0.55643095663974 85.468 > 55 57 Rb 0.43787458307026 0.32502786942745 0.34094595446439 85.468 > 57 58 Rb 0.93787458307026 0.32502786942745 0.34094595446439 85.468 > 57 59 Rb 0.43787458307026 0.17497213057255 0.84094595446439 85.468 > 59 60 Rb 0.93787458307026 0.17497213057255 0.84094595446439 85.468 > 59 61 Rb 0.48275401538930 0.61138052664480 0.29524295839418 85.468 > 61 62 Rb 0.98275401538930 0.61138052664480 0.29524295839418 85.468 > 61 63 Rb 0.48275401538930 0.88861947335520 0.79524295839418 85.468 > 63 64 Rb 0.98275401538930 0.88861947335520 0.79524295839418 85.468 > 63 65 Sn 0.05335117999939 0.93429430645883 0.35305375562787 118.710 > 65 66 Sn 0.55335117999939 0.93429430645883 0.35305375562787 118.710 > 65 67 Sn 0.05335117999939 0.56570569354117 0.85305375562787 118.710 > 67 68 Sn 0.55335117999939 0.56570569354117 0.85305375562787 118.710 > 67 69 Sn 0.19664882000061 0.06570569354117 0.85305375562787 118.710 > 69 70 Sn 0.69664882000061 0.06570569354117 0.85305375562787 118.710 > 69 71 Sn 0.19664882000061 0.43429430645883 0.35305375562787 118.710 > 71 72 Sn 0.69664882000061 0.43429430645883 0.35305375562787 118.710 > 71 73 Sn 0.30335117999939 0.93429430645883 0.14694624437213 118.710 > 73 74 Sn 0.80335117999939 0.93429430645883 0.14694624437213 118.710 > 73 75 Sn 0.30335117999939 0.56570569354117 0.64694624437213 118.710 > 75 76 Sn 0.80335117999939 0.56570569354117 0.64694624437213 118.710 > 75 77 Sn 0.44664882000061 0.43429430645883 0.14694624437213 118.710 > 77 78 Sn 0.94664882000061 0.43429430645883 0.14694624437213 118.710 > 77 79 Sn 0.44664882000061 0.06570569354117 0.64694624437213 118.710 > 79 80 Sn 0.94664882000061 0.06570569354117 0.64694624437213 118.710 > 79 81 O 0.01748331348592 0.58977018372923 0.15549593997826 15.999 > 81 82 O 0.51748331348592 0.58977018372923 0.15549593997826 15.999 > 81 83 O 0.01748331348592 0.91022981627077 0.65549593997826 15.999 > 83 84 O 0.51748331348592 0.91022981627077 0.65549593997826 15.999 > 83 85 O 0.02191639742651 0.35763575736164 0.06874246575878 15.999 > 85 86 O 0.52191639742651 0.35763575736164 0.06874246575878 15.999 > 85 87 O 0.02191639742651 0.14236424263836 0.56874246575878 15.999 > 87 88 O 0.52191639742651 0.14236424263836 0.56874246575878 15.999 > 87 89 O 0.06640017678757 0.47965791297028 0.40020016226144 15.999 > 89 90 O 0.56640017678757 0.47965791297028 0.40020016226144 15.999 > 89 91 O 0.06640017678757 0.02034208702972 0.90020016226144 15.999 > 91 92 O 0.56640017678757 0.02034208702972 0.90020016226144 15.999 > 91 93 O 0.18359982321243 0.97965791297028 0.40020016226144 15.999 > 93 94 O 0.68359982321243 0.97965791297028 0.40020016226144 15.999 > 93 95 O 0.18359982321243 0.52034208702972 0.90020016226144 15.999 > 95 96 O 0.68359982321243 0.52034208702972 0.90020016226144 15.999 > 95 97 O 0.22808360257349 0.85763575736164 0.06874246575878 15.999 > 97 98 O 0.72808360257349 0.85763575736164 0.06874246575878 15.999 > 97 99 O 0.22808360257349 0.64236424263836 0.56874246575878 15.999 > 99 100 O 0.72808360257349 0.64236424263836 0.56874246575878 15.999 > 99 101 O 0.23251668651408 0.08977018372923 0.15549593997826 15.999 > 101 102 O 0.73251668651408 0.08977018372923 0.15549593997826 15.999 > 101 103 O 0.23251668651408 0.41022981627077 0.65549593997826 15.999 > 103 104 O 0.73251668651408 0.41022981627077 0.65549593997826 15.999 > 103 105 O 0.26748331348592 0.58977018372923 0.34450406002174 15.999 > 105 106 O 0.76748331348592 0.58977018372923 0.34450406002174 15.999 > 105 107 O 0.26748331348592 0.91022981627077 0.84450406002174 15.999 > 107 108 O 0.76748331348592 0.91022981627077 0.84450406002174 15.999 > 107 109 O 0.27191639742651 0.14236424263836 0.93125753424122 15.999 > 109 110 O 0.77191639742651 0.14236424263836 0.93125753424122 15.999 > 109 111 O 0.27191639742651 0.35763575736164 0.43125753424122 15.999 > 111 112 O 0.77191639742651 0.35763575736164 0.43125753424122 15.999 > 111 113 O 0.31640017678757 0.47965791297028 0.09979983773856 15.999 > 113 114 O 0.81640017678757 0.47965791297028 0.09979983773856 15.999 > 113 115 O 0.31640017678757 0.02034208702972 0.59979983773856 15.999 > 115 116 O 0.81640017678757 0.02034208702972 0.59979983773856 15.999 > 115 117 O 0.43359982321243 0.52034208702972 0.59979983773856 15.999 > 117 118 O 0.93359982321243 0.52034208702972 0.59979983773856 15.999 > 117 119 O 0.43359982321243 0.97965791297028 0.09979983773856 15.999 > 119 120 O 0.93359982321243 0.97965791297028 0.09979983773856 15.999 > 119 121 O 0.47808360257349 0.64236424263836 0.93125753424122 15.999 > 121 122 O 0.97808360257349 0.64236424263836 0.93125753424122 15.999 > 121 123 O 0.47808360257349 0.85763575736164 0.43125753424122 15.999 > 123 124 O 0.97808360257349 0.85763575736164 0.43125753424122 15.999 > 123 125 O 0.48251668651408 0.08977018372923 0.34450406002174 15.999 > 125 126 O 0.98251668651408 0.08977018372923 0.34450406002174 15.999 > 125 127 O 0.48251668651408 0.41022981627077 0.84450406002174 15.999 > 127 128 O 0.98251668651408 0.41022981627077 0.84450406002174 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7636123 0.0000000 0.0000000 0.0000000 3.8049325 0.0000000 0.0000000 0.0000000 3.7725295 -------------------------- Born effective charges -------------------------- 1 Rb 1.1577865 0.1166169 0.1133661 0.0545040 1.1287355 0.0167869 0.0766029 0.0210999 1.2908643 2 Rb 1.1577865 -0.1166169 0.1133661 -0.0545040 1.1287355 -0.0167869 0.0766029 -0.0210999 1.2908643 3 Rb 1.3561214 -0.0419131 -0.0746416 -0.0297885 1.1794021 -0.0765957 -0.0360817 -0.0657617 0.8089697 4 Rb 1.3561214 0.0419131 -0.0746416 0.0297885 1.1794021 0.0765957 -0.0360817 0.0657617 0.8089697 5 Rb 1.0268121 0.1865171 -0.0607502 0.2214894 1.4631906 -0.0032400 -0.0920416 0.0311216 1.1965972 6 Rb 1.0268121 -0.1865171 -0.0607502 -0.2214894 1.4631906 0.0032400 -0.0920416 -0.0311216 1.1965972 7 Rb 1.2255815 -0.0749521 0.0252518 -0.0737326 1.0016737 -0.1194804 0.0450742 -0.1064685 1.5161009 8 Rb 1.2255815 0.0749521 0.0252518 0.0737326 1.0016737 0.1194804 0.0450742 0.1064685 1.5161009 9 Rb 1.2255815 0.0749521 -0.0252518 0.0737326 1.0016737 -0.1194804 -0.0450742 -0.1064685 1.5161009 10 Rb 1.2255815 -0.0749521 -0.0252518 -0.0737326 1.0016737 0.1194804 -0.0450742 0.1064685 1.5161009 11 Rb 1.0268121 -0.1865171 0.0607502 -0.2214894 1.4631906 -0.0032400 0.0920416 0.0311216 1.1965972 12 Rb 1.0268121 0.1865171 0.0607502 0.2214894 1.4631906 0.0032400 0.0920416 -0.0311216 1.1965972 13 Rb 1.3561214 0.0419131 0.0746416 0.0297885 1.1794021 -0.0765957 0.0360817 -0.0657617 0.8089697 14 Rb 1.3561214 -0.0419131 0.0746416 -0.0297885 1.1794021 0.0765957 0.0360817 0.0657617 0.8089697 15 Rb 1.1577865 -0.1166169 -0.1133661 -0.0545040 1.1287355 0.0167869 -0.0766029 0.0210999 1.2908643 16 Rb 1.1577865 0.1166169 -0.1133661 0.0545040 1.1287355 -0.0167869 -0.0766029 -0.0210999 1.2908643 17 Rb 1.1577865 0.1166169 -0.1133661 0.0545040 1.1287355 -0.0167869 -0.0766029 -0.0210999 1.2908643 18 Rb 1.1577865 -0.1166169 -0.1133661 -0.0545040 1.1287355 0.0167869 -0.0766029 0.0210999 1.2908643 19 Rb 1.3561214 -0.0419131 0.0746416 -0.0297885 1.1794021 0.0765957 0.0360817 0.0657617 0.8089697 20 Rb 1.3561214 0.0419131 0.0746416 0.0297885 1.1794021 -0.0765957 0.0360817 -0.0657617 0.8089697 21 Rb 1.0268121 0.1865171 0.0607502 0.2214894 1.4631906 0.0032400 0.0920416 -0.0311216 1.1965972 22 Rb 1.0268121 -0.1865171 0.0607502 -0.2214894 1.4631906 -0.0032400 0.0920416 0.0311216 1.1965972 23 Rb 1.2255815 -0.0749521 -0.0252518 -0.0737326 1.0016737 0.1194804 -0.0450742 0.1064685 1.5161009 24 Rb 1.2255815 0.0749521 -0.0252518 0.0737326 1.0016737 -0.1194804 -0.0450742 -0.1064685 1.5161009 25 Rb 1.2255815 0.0749521 0.0252518 0.0737326 1.0016737 0.1194804 0.0450742 0.1064685 1.5161009 26 Rb 1.2255815 -0.0749521 0.0252518 -0.0737326 1.0016737 -0.1194804 0.0450742 -0.1064685 1.5161009 27 Rb 1.0268121 -0.1865171 -0.0607502 -0.2214894 1.4631906 0.0032400 -0.0920416 -0.0311216 1.1965972 28 Rb 1.0268121 0.1865171 -0.0607502 0.2214894 1.4631906 -0.0032400 -0.0920416 0.0311216 1.1965972 29 Rb 1.3561214 0.0419131 -0.0746416 0.0297885 1.1794021 0.0765957 -0.0360817 0.0657617 0.8089697 30 Rb 1.3561214 -0.0419131 -0.0746416 -0.0297885 1.1794021 -0.0765957 -0.0360817 -0.0657617 0.8089697 31 Rb 1.1577865 -0.1166169 0.1133661 -0.0545040 1.1287355 -0.0167869 0.0766029 -0.0210999 1.2908643 32 Rb 1.1577865 0.1166169 0.1133661 0.0545040 1.1287355 0.0167869 0.0766029 0.0210999 1.2908643 33 Sn 1.4413088 0.0017434 0.0021030 0.0207297 1.3561451 -0.1476860 0.0310093 -0.1197213 1.3805022 34 Sn 1.4413088 -0.0017434 0.0021030 -0.0207297 1.3561451 0.1476860 0.0310093 0.1197213 1.3805022 35 Sn 1.4413088 0.0017434 -0.0021030 0.0207297 1.3561451 0.1476860 -0.0310093 0.1197213 1.3805022 36 Sn 1.4413088 -0.0017434 -0.0021030 -0.0207297 1.3561451 -0.1476860 -0.0310093 -0.1197213 1.3805022 37 Sn 1.4413088 0.0017434 -0.0021030 0.0207297 1.3561451 0.1476860 -0.0310093 0.1197213 1.3805022 38 Sn 1.4413088 -0.0017434 -0.0021030 -0.0207297 1.3561451 -0.1476860 -0.0310093 -0.1197213 1.3805022 39 Sn 1.4413088 -0.0017434 0.0021030 -0.0207297 1.3561451 0.1476860 0.0310093 0.1197213 1.3805022 40 Sn 1.4413088 0.0017434 0.0021030 0.0207297 1.3561451 -0.1476860 0.0310093 -0.1197213 1.3805022 41 O -1.7201182 -0.6659645 0.0171051 -0.5636428 -2.7855530 0.1147956 -0.1319620 -0.1627989 -1.6611076 42 O -1.7201182 0.6659645 0.0171051 0.5636428 -2.7855530 -0.1147956 -0.1319620 0.1627989 -1.6611076 43 O -1.9057240 0.1679466 0.6258385 0.2626549 -1.7420289 -0.5892619 0.4882691 -0.2501157 -2.5748540 44 O -1.9057240 -0.1679466 0.6258385 -0.2626549 -1.7420289 0.5892619 0.4882691 0.2501157 -2.5748540 45 O -2.5817682 0.3873721 0.6387953 0.1878315 -1.6015650 -0.3099627 0.3533329 -0.3531861 -1.9570727 46 O -2.5817682 -0.3873721 0.6387953 -0.1878315 -1.6015650 0.3099627 0.3533329 0.3531861 -1.9570727 47 O -2.5817682 -0.3873721 -0.6387953 -0.1878315 -1.6015650 -0.3099627 -0.3533329 -0.3531861 -1.9570727 48 O -2.5817682 0.3873721 -0.6387953 0.1878315 -1.6015650 0.3099627 -0.3533329 0.3531861 -1.9570727 49 O -1.9057240 -0.1679466 -0.6258385 -0.2626549 -1.7420289 -0.5892619 -0.4882691 -0.2501157 -2.5748540 50 O -1.9057240 0.1679466 -0.6258385 0.2626549 -1.7420289 0.5892619 -0.4882691 0.2501157 -2.5748540 51 O -1.7201182 0.6659645 -0.0171051 0.5636428 -2.7855530 0.1147956 0.1319620 -0.1627989 -1.6611076 52 O -1.7201182 -0.6659645 -0.0171051 -0.5636428 -2.7855530 -0.1147956 0.1319620 0.1627989 -1.6611076 53 O -1.7201182 -0.6659645 -0.0171051 -0.5636428 -2.7855530 -0.1147956 0.1319620 0.1627989 -1.6611076 54 O -1.7201182 0.6659645 -0.0171051 0.5636428 -2.7855530 0.1147956 0.1319620 -0.1627989 -1.6611076 55 O -1.9057240 -0.1679466 -0.6258385 -0.2626549 -1.7420289 -0.5892619 -0.4882691 -0.2501157 -2.5748540 56 O -1.9057240 0.1679466 -0.6258385 0.2626549 -1.7420289 0.5892619 -0.4882691 0.2501157 -2.5748540 57 O -2.5817682 0.3873721 -0.6387953 0.1878315 -1.6015650 0.3099627 -0.3533329 0.3531861 -1.9570727 58 O -2.5817682 -0.3873721 -0.6387953 -0.1878315 -1.6015650 -0.3099627 -0.3533329 -0.3531861 -1.9570727 59 O -2.5817682 0.3873721 0.6387953 0.1878315 -1.6015650 -0.3099627 0.3533329 -0.3531861 -1.9570727 60 O -2.5817682 -0.3873721 0.6387953 -0.1878315 -1.6015650 0.3099627 0.3533329 0.3531861 -1.9570727 61 O -1.9057240 0.1679466 0.6258385 0.2626549 -1.7420289 -0.5892619 0.4882691 -0.2501157 -2.5748540 62 O -1.9057240 -0.1679466 0.6258385 -0.2626549 -1.7420289 0.5892619 0.4882691 0.2501157 -2.5748540 63 O -1.7201182 0.6659645 0.0171051 0.5636428 -2.7855530 -0.1147956 -0.1319620 0.1627989 -1.6611076 64 O -1.7201182 -0.6659645 0.0171051 -0.5636428 -2.7855530 0.1147956 -0.1319620 -0.1627989 -1.6611076 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 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 0.631 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.922 ( 0.000 0.000 0.000) 0.000 4.939 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 4.982 ( 0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.071 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.141 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.303 ( 0.000 0.000 0.000) 0.000 5.408 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 6.095 ( 0.000 0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.300 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.440 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 7.506 ( 0.000 0.000 0.000) 0.000 7.568 ( 0.000 0.000 0.000) 0.000 7.839 ( 0.000 0.000 0.000) 0.000 7.843 ( 0.000 0.000 0.000) 0.000 7.984 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 0.000 0.000) 0.000 8.099 ( 0.000 0.000 0.000) 0.000 8.113 ( 0.000 0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 8.387 ( 0.000 0.000 0.000) 0.000 8.656 ( 0.000 0.000 0.000) 0.000 8.718 ( 0.000 0.000 0.000) 0.000 8.946 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.157 ( 0.000 0.000 0.000) 0.000 9.545 ( 0.000 0.000 0.000) 0.000 9.558 ( 0.000 0.000 0.000) 0.000 9.566 ( 0.000 0.000 0.000) 0.000 9.596 ( 0.000 0.000 0.000) 0.000 9.653 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 13.283 ( 0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 13.314 ( 0.000 0.000 0.000) 0.000 13.346 ( 0.000 0.000 0.000) 0.000 13.424 ( 0.000 0.000 0.000) 0.000 13.428 ( 0.000 0.000 0.000) 0.000 13.431 ( 0.000 0.000 0.000) 0.000 13.438 ( 0.000 0.000 0.000) 0.000 13.451 ( 0.000 0.000 0.000) 0.000 13.479 ( 0.000 0.000 0.000) 0.000 13.601 ( 0.000 0.000 0.000) 0.000 13.680 ( 0.000 0.000 0.000) 0.000 13.688 ( 0.000 0.000 0.000) 0.000 14.025 ( 0.000 0.000 0.000) 0.000 14.215 ( 0.000 0.000 0.000) 0.000 14.946 ( 0.000 0.000 0.000) 0.000 15.036 ( 0.000 0.000 0.000) 0.000 15.130 ( 0.000 0.000 0.000) 0.000 15.493 ( 0.000 0.000 0.000) 0.000 15.497 ( 0.000 0.000 0.000) 0.000 15.549 ( 0.000 0.000 0.000) 0.000 15.607 ( 0.000 0.000 0.000) 0.000 15.659 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 15.463 0.000 0.000) 15.463 0.345 ( 15.984 0.000 0.000) 15.984 0.681 ( 30.314 0.000 0.000) 30.314 0.781 ( 5.408 0.000 0.000) 5.408 0.872 ( 15.368 0.000 0.000) 15.368 0.876 ( 5.042 0.000 0.000) 5.042 0.945 ( 3.637 0.000 0.000) 3.637 1.060 ( 4.477 0.000 0.000) 4.477 1.132 ( 7.565 0.000 0.000) 7.565 1.171 ( 4.595 0.000 0.000) 4.595 1.180 ( 1.217 0.000 0.000) 1.217 1.191 ( -2.044 0.000 0.000) 2.044 1.257 ( 3.048 0.000 0.000) 3.048 1.259 ( 4.162 0.000 0.000) 4.162 1.267 ( 3.119 0.000 0.000) 3.119 1.286 ( 6.398 0.000 0.000) 6.398 1.353 ( 3.953 0.000 0.000) 3.953 1.506 ( -5.717 0.000 0.000) 5.717 1.510 ( 3.845 0.000 0.000) 3.845 1.526 ( -5.795 0.000 0.000) 5.795 1.530 ( -2.018 0.000 0.000) 2.018 1.581 ( -0.406 0.000 0.000) 0.406 1.595 ( -4.650 0.000 0.000) 4.650 1.605 ( 1.799 0.000 0.000) 1.799 1.616 ( -0.702 0.000 0.000) 0.702 1.628 ( -0.993 0.000 0.000) 0.993 1.666 ( 2.185 0.000 0.000) 2.185 1.684 ( 2.538 0.000 0.000) 2.538 1.707 ( -1.125 0.000 0.000) 1.125 1.729 ( -1.099 0.000 0.000) 1.099 1.737 ( -1.043 0.000 0.000) 1.043 1.768 ( -2.540 0.000 0.000) 2.540 1.810 ( -1.073 0.000 0.000) 1.073 1.812 ( 1.787 0.000 0.000) 1.787 1.848 ( -2.482 0.000 0.000) 2.482 1.854 ( 0.247 0.000 0.000) 0.247 1.934 ( -2.226 0.000 0.000) 2.226 1.937 ( 4.760 0.000 0.000) 4.760 1.986 ( 2.267 0.000 0.000) 2.267 1.996 ( 0.313 0.000 0.000) 0.313 2.004 ( -5.366 0.000 0.000) 5.366 2.050 ( 5.617 0.000 0.000) 5.617 2.080 ( 2.644 0.000 0.000) 2.644 2.084 ( 0.505 0.000 0.000) 0.505 2.090 ( 0.082 0.000 0.000) 0.082 2.097 ( 0.727 0.000 0.000) 0.727 2.131 ( -2.501 0.000 0.000) 2.501 2.159 ( 0.655 0.000 0.000) 0.655 2.173 ( 4.889 0.000 0.000) 4.889 2.176 ( -1.994 0.000 0.000) 1.994 2.184 ( -3.379 0.000 0.000) 3.379 2.194 ( 0.645 0.000 0.000) 0.645 2.214 ( -2.613 0.000 0.000) 2.613 2.219 ( 5.408 0.000 0.000) 5.408 2.240 ( 3.005 0.000 0.000) 3.005 2.252 ( 1.477 0.000 0.000) 1.477 2.285 ( 0.483 0.000 0.000) 0.483 2.323 ( 0.191 0.000 0.000) 0.191 2.390 ( -0.874 0.000 0.000) 0.874 2.402 ( -2.395 0.000 0.000) 2.395 2.402 ( -3.021 0.000 0.000) 3.021 2.405 ( -2.011 0.000 0.000) 2.011 2.454 ( 5.689 0.000 0.000) 5.689 2.475 ( 2.883 0.000 0.000) 2.883 2.517 ( 0.374 0.000 0.000) 0.374 2.533 ( -2.981 0.000 0.000) 2.981 2.559 ( 3.544 0.000 0.000) 3.544 2.574 ( -4.141 0.000 0.000) 4.141 2.580 ( -1.844 0.000 0.000) 1.844 2.608 ( 0.647 0.000 0.000) 0.647 2.609 ( 3.506 0.000 0.000) 3.506 2.696 ( 0.015 0.000 0.000) 0.015 2.743 ( -2.930 0.000 0.000) 2.930 2.750 ( 1.595 0.000 0.000) 1.595 2.775 ( -0.098 0.000 0.000) 0.098 2.818 ( -3.429 0.000 0.000) 3.429 2.818 ( -5.738 0.000 0.000) 5.738 2.856 ( -2.121 0.000 0.000) 2.121 2.857 ( -5.241 0.000 0.000) 5.241 2.907 ( -2.958 0.000 0.000) 2.958 2.913 ( -0.686 0.000 0.000) 0.686 2.934 ( 1.004 0.000 0.000) 1.004 2.945 ( -2.209 0.000 0.000) 2.209 2.976 ( 2.480 0.000 0.000) 2.480 3.013 ( -2.248 0.000 0.000) 2.248 3.026 ( 2.163 0.000 0.000) 2.163 3.038 ( 1.222 0.000 0.000) 1.222 3.054 ( -0.270 0.000 0.000) 0.270 3.076 ( 0.676 0.000 0.000) 0.676 3.080 ( 0.002 0.000 0.000) 0.002 3.090 ( -1.965 0.000 0.000) 1.965 3.131 ( 1.489 0.000 0.000) 1.489 3.137 ( -3.396 0.000 0.000) 3.396 3.159 ( 3.971 0.000 0.000) 3.971 3.193 ( 2.723 0.000 0.000) 2.723 3.249 ( 1.447 0.000 0.000) 1.447 3.270 ( 1.548 0.000 0.000) 1.548 3.313 ( 3.719 0.000 0.000) 3.719 3.322 ( 1.807 0.000 0.000) 1.807 3.384 ( -1.753 0.000 0.000) 1.753 3.389 ( -3.037 0.000 0.000) 3.037 3.437 ( -1.713 0.000 0.000) 1.713 3.482 ( 1.117 0.000 0.000) 1.117 3.494 ( 1.268 0.000 0.000) 1.268 3.499 ( -1.109 0.000 0.000) 1.109 3.511 ( -0.268 0.000 0.000) 0.268 3.567 ( -1.455 0.000 0.000) 1.455 3.601 ( -0.642 0.000 0.000) 0.642 3.671 ( 1.427 0.000 0.000) 1.427 3.713 ( 0.324 0.000 0.000) 0.324 3.732 ( -1.856 0.000 0.000) 1.856 3.868 ( -2.689 0.000 0.000) 2.689 3.879 ( -1.206 0.000 0.000) 1.206 3.886 ( -1.473 0.000 0.000) 1.473 3.891 ( -1.726 0.000 0.000) 1.726 3.924 ( -3.502 0.000 0.000) 3.502 3.977 ( 1.784 0.000 0.000) 1.784 4.177 ( -1.293 0.000 0.000) 1.293 4.216 ( -6.112 0.000 0.000) 6.112 4.245 ( -3.882 0.000 0.000) 3.882 4.861 ( -5.769 0.000 0.000) 5.769 4.873 ( -5.766 0.000 0.000) 5.766 4.877 ( -7.637 0.000 0.000) 7.637 4.889 ( -7.811 0.000 0.000) 7.811 5.016 ( -3.924 0.000 0.000) 3.924 5.028 ( -4.528 0.000 0.000) 4.528 5.041 ( -5.926 0.000 0.000) 5.926 5.068 ( -6.675 0.000 0.000) 6.675 5.144 ( 4.408 0.000 0.000) 4.408 5.158 ( 3.886 0.000 0.000) 3.886 5.178 ( 1.846 0.000 0.000) 1.846 5.290 ( 4.934 0.000 0.000) 4.934 5.298 ( 5.789 0.000 0.000) 5.789 5.353 ( 4.337 0.000 0.000) 4.337 5.417 ( 0.093 0.000 0.000) 0.093 5.537 ( 8.412 0.000 0.000) 8.412 6.076 ( 1.022 0.000 0.000) 1.022 6.099 ( 0.666 0.000 0.000) 0.666 6.136 ( 0.832 0.000 0.000) 0.832 6.203 ( 3.119 0.000 0.000) 3.119 6.245 ( 3.185 0.000 0.000) 3.185 6.326 ( 2.506 0.000 0.000) 2.506 6.371 ( 2.245 0.000 0.000) 2.245 6.494 ( -1.187 0.000 0.000) 1.187 7.329 ( 2.903 0.000 0.000) 2.903 7.429 ( -0.323 0.000 0.000) 0.323 7.445 ( 3.783 0.000 0.000) 3.783 7.515 ( 5.325 0.000 0.000) 5.325 7.563 ( 4.570 0.000 0.000) 4.570 7.699 ( 7.344 0.000 0.000) 7.344 7.847 ( 0.492 0.000 0.000) 0.492 7.899 ( 4.582 0.000 0.000) 4.582 7.988 ( 0.375 0.000 0.000) 0.375 8.013 ( -6.099 0.000 0.000) 6.099 8.030 ( -4.280 0.000 0.000) 4.280 8.097 ( -1.335 0.000 0.000) 1.335 8.403 ( 1.566 0.000 0.000) 1.566 8.483 ( 7.323 0.000 0.000) 7.323 8.706 ( -1.094 0.000 0.000) 1.094 8.794 ( -4.029 0.000 0.000) 4.029 8.868 ( -6.401 0.000 0.000) 6.401 9.011 ( 0.618 0.000 0.000) 0.618 9.153 ( -5.307 0.000 0.000) 5.307 9.333 ( -15.291 0.000 0.000) 15.291 9.516 ( -2.676 0.000 0.000) 2.676 9.519 ( -6.218 0.000 0.000) 6.218 9.544 ( -2.337 0.000 0.000) 2.337 9.656 ( -3.485 0.000 0.000) 3.485 13.143 ( 3.315 0.000 0.000) 3.315 13.248 ( -0.893 0.000 0.000) 0.893 13.279 ( -1.877 0.000 0.000) 1.877 13.319 ( -0.366 0.000 0.000) 0.366 13.336 ( 2.542 0.000 0.000) 2.542 13.410 ( 2.728 0.000 0.000) 2.728 13.433 ( 2.480 0.000 0.000) 2.480 13.484 ( 1.003 0.000 0.000) 1.003 13.486 ( 0.654 0.000 0.000) 0.654 13.656 ( 1.282 0.000 0.000) 1.282 13.701 ( 11.868 0.000 0.000) 11.868 13.775 ( 13.146 0.000 0.000) 13.146 13.836 ( 10.176 0.000 0.000) 10.176 14.048 ( 4.139 0.000 0.000) 4.139 14.081 ( -5.667 0.000 0.000) 5.667 14.949 ( -3.831 0.000 0.000) 3.831 14.960 ( 1.231 0.000 0.000) 1.231 15.053 ( 1.500 0.000 0.000) 1.500 15.127 ( -0.326 0.000 0.000) 0.326 15.402 ( -6.205 0.000 0.000) 6.205 15.493 ( -2.470 0.000 0.000) 2.470 15.495 ( -4.804 0.000 0.000) 4.804 15.540 ( -6.113 0.000 0.000) 6.113 15.571 ( -6.924 0.000 0.000) 6.924 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 14.368 0.000 0.000) 14.368 0.666 ( 13.942 0.000 0.000) 13.942 0.929 ( 8.010 0.000 0.000) 8.010 0.996 ( 3.232 0.000 0.000) 3.232 1.027 ( 8.114 0.000 0.000) 8.114 1.065 ( 4.456 0.000 0.000) 4.456 1.133 ( -2.461 0.000 0.000) 2.461 1.178 ( 3.238 0.000 0.000) 3.238 1.234 ( 1.038 0.000 0.000) 1.038 1.261 ( 1.635 0.000 0.000) 1.635 1.261 ( 0.569 0.000 0.000) 0.569 1.278 ( 20.159 0.000 0.000) 20.159 1.314 ( 2.350 0.000 0.000) 2.350 1.368 ( -1.317 0.000 0.000) 1.317 1.384 ( 6.552 0.000 0.000) 6.552 1.385 ( -5.289 0.000 0.000) 5.289 1.387 ( 7.057 0.000 0.000) 7.057 1.425 ( 5.633 0.000 0.000) 5.633 1.439 ( -0.003 0.000 0.000) 0.003 1.518 ( -1.611 0.000 0.000) 1.611 1.524 ( 1.576 0.000 0.000) 1.576 1.594 ( 3.243 0.000 0.000) 3.243 1.597 ( 3.156 0.000 0.000) 3.156 1.600 ( -3.277 0.000 0.000) 3.277 1.622 ( 2.699 0.000 0.000) 2.699 1.628 ( -5.396 0.000 0.000) 5.396 1.634 ( 1.179 0.000 0.000) 1.179 1.645 ( -4.937 0.000 0.000) 4.937 1.664 ( 0.236 0.000 0.000) 0.236 1.738 ( -0.080 0.000 0.000) 0.080 1.747 ( 3.503 0.000 0.000) 3.503 1.766 ( 0.970 0.000 0.000) 0.970 1.809 ( 4.507 0.000 0.000) 4.507 1.829 ( 1.196 0.000 0.000) 1.196 1.834 ( -0.107 0.000 0.000) 0.107 1.898 ( 4.536 0.000 0.000) 4.536 1.940 ( 0.022 0.000 0.000) 0.022 1.960 ( 3.497 0.000 0.000) 3.497 2.001 ( 0.358 0.000 0.000) 0.358 2.010 ( 1.425 0.000 0.000) 1.425 2.023 ( -0.204 0.000 0.000) 0.204 2.041 ( -3.312 0.000 0.000) 3.312 2.078 ( 0.636 0.000 0.000) 0.636 2.089 ( -4.241 0.000 0.000) 4.241 2.103 ( -1.725 0.000 0.000) 1.725 2.116 ( 0.362 0.000 0.000) 0.362 2.119 ( -0.022 0.000 0.000) 0.022 2.121 ( 1.519 0.000 0.000) 1.519 2.146 ( -0.628 0.000 0.000) 0.628 2.156 ( -1.884 0.000 0.000) 1.884 2.168 ( 0.207 0.000 0.000) 0.207 2.199 ( -2.175 0.000 0.000) 2.175 2.246 ( -1.622 0.000 0.000) 1.622 2.286 ( 2.420 0.000 0.000) 2.420 2.295 ( 2.674 0.000 0.000) 2.674 2.307 ( -2.343 0.000 0.000) 2.343 2.321 ( 1.502 0.000 0.000) 1.502 2.340 ( -1.841 0.000 0.000) 1.841 2.342 ( 4.788 0.000 0.000) 4.788 2.383 ( -2.022 0.000 0.000) 2.022 2.389 ( 3.414 0.000 0.000) 3.414 2.402 ( 2.009 0.000 0.000) 2.009 2.464 ( -4.142 0.000 0.000) 4.142 2.470 ( -2.965 0.000 0.000) 2.965 2.531 ( 0.892 0.000 0.000) 0.892 2.535 ( -0.937 0.000 0.000) 0.937 2.544 ( -5.624 0.000 0.000) 5.624 2.559 ( 1.996 0.000 0.000) 1.996 2.566 ( 4.624 0.000 0.000) 4.624 2.597 ( -0.574 0.000 0.000) 0.574 2.657 ( -3.617 0.000 0.000) 3.617 2.687 ( 4.193 0.000 0.000) 4.193 2.700 ( -1.052 0.000 0.000) 1.052 2.708 ( 1.138 0.000 0.000) 1.138 2.748 ( -1.844 0.000 0.000) 1.844 2.753 ( -3.908 0.000 0.000) 3.908 2.793 ( -3.774 0.000 0.000) 3.774 2.797 ( 0.236 0.000 0.000) 0.236 2.812 ( 2.478 0.000 0.000) 2.478 2.882 ( -1.089 0.000 0.000) 1.089 2.889 ( 0.980 0.000 0.000) 0.980 2.925 ( -2.332 0.000 0.000) 2.332 2.934 ( -0.082 0.000 0.000) 0.082 2.998 ( -2.715 0.000 0.000) 2.715 3.004 ( -0.437 0.000 0.000) 0.437 3.014 ( -3.793 0.000 0.000) 3.793 3.023 ( 1.527 0.000 0.000) 1.527 3.038 ( -2.564 0.000 0.000) 2.564 3.075 ( 0.280 0.000 0.000) 0.280 3.083 ( 0.659 0.000 0.000) 0.659 3.110 ( 4.138 0.000 0.000) 4.138 3.114 ( 3.446 0.000 0.000) 3.446 3.200 ( -1.855 0.000 0.000) 1.855 3.231 ( -1.250 0.000 0.000) 1.250 3.240 ( 2.632 0.000 0.000) 2.632 3.246 ( 1.861 0.000 0.000) 1.861 3.250 ( 2.561 0.000 0.000) 2.561 3.294 ( -4.561 0.000 0.000) 4.561 3.322 ( -2.865 0.000 0.000) 2.865 3.353 ( -1.977 0.000 0.000) 1.977 3.424 ( 1.154 0.000 0.000) 1.154 3.439 ( 6.045 0.000 0.000) 6.045 3.458 ( -0.392 0.000 0.000) 0.392 3.490 ( -1.782 0.000 0.000) 1.782 3.514 ( -3.554 0.000 0.000) 3.554 3.536 ( 1.887 0.000 0.000) 1.887 3.542 ( 2.418 0.000 0.000) 2.418 3.572 ( -1.774 0.000 0.000) 1.774 3.647 ( -3.196 0.000 0.000) 3.196 3.691 ( -2.010 0.000 0.000) 2.010 3.704 ( -1.205 0.000 0.000) 1.205 3.811 ( -2.297 0.000 0.000) 2.297 3.828 ( -5.038 0.000 0.000) 5.038 3.845 ( -1.862 0.000 0.000) 1.862 3.849 ( -1.898 0.000 0.000) 1.898 3.850 ( -1.935 0.000 0.000) 1.935 4.012 ( 1.534 0.000 0.000) 1.534 4.114 ( -2.804 0.000 0.000) 2.804 4.147 ( -1.375 0.000 0.000) 1.375 4.157 ( -4.000 0.000 0.000) 4.000 4.705 ( -7.503 0.000 0.000) 7.503 4.707 ( -7.602 0.000 0.000) 7.602 4.707 ( -8.160 0.000 0.000) 8.160 4.726 ( -7.135 0.000 0.000) 7.135 4.873 ( -7.779 0.000 0.000) 7.779 4.875 ( -8.324 0.000 0.000) 8.324 4.890 ( -7.363 0.000 0.000) 7.363 4.898 ( -8.294 0.000 0.000) 8.294 5.258 ( 4.151 0.000 0.000) 4.151 5.259 ( 4.604 0.000 0.000) 4.604 5.268 ( 6.292 0.000 0.000) 6.292 5.391 ( 3.278 0.000 0.000) 3.278 5.441 ( 2.521 0.000 0.000) 2.521 5.445 ( 7.410 0.000 0.000) 7.410 5.452 ( 4.187 0.000 0.000) 4.187 5.647 ( 1.807 0.000 0.000) 1.807 6.124 ( 3.600 0.000 0.000) 3.600 6.137 ( 3.061 0.000 0.000) 3.061 6.208 ( 4.930 0.000 0.000) 4.930 6.284 ( 3.720 0.000 0.000) 3.720 6.332 ( 4.435 0.000 0.000) 4.435 6.399 ( 3.912 0.000 0.000) 3.912 6.424 ( 2.328 0.000 0.000) 2.328 6.471 ( -0.718 0.000 0.000) 0.718 7.392 ( 2.537 0.000 0.000) 2.537 7.429 ( 0.090 0.000 0.000) 0.090 7.544 ( 5.059 0.000 0.000) 5.059 7.643 ( 6.071 0.000 0.000) 6.071 7.658 ( 3.552 0.000 0.000) 3.552 7.845 ( -1.256 0.000 0.000) 1.256 7.862 ( 7.223 0.000 0.000) 7.223 7.894 ( -4.095 0.000 0.000) 4.095 7.926 ( -4.963 0.000 0.000) 4.963 7.996 ( 3.560 0.000 0.000) 3.560 8.000 ( 0.699 0.000 0.000) 0.699 8.067 ( -1.284 0.000 0.000) 1.284 8.461 ( 4.069 0.000 0.000) 4.069 8.626 ( 4.781 0.000 0.000) 4.781 8.675 ( -1.642 0.000 0.000) 1.642 8.689 ( -5.171 0.000 0.000) 5.171 8.726 ( -5.861 0.000 0.000) 5.861 9.003 ( -8.406 0.000 0.000) 8.406 9.011 ( -0.641 0.000 0.000) 0.641 9.032 ( -10.476 0.000 0.000) 10.476 9.383 ( -5.671 0.000 0.000) 5.671 9.441 ( -3.863 0.000 0.000) 3.863 9.468 ( -4.410 0.000 0.000) 4.410 9.519 ( -8.216 0.000 0.000) 8.216 13.252 ( 6.453 0.000 0.000) 6.453 13.271 ( 2.657 0.000 0.000) 2.657 13.280 ( 1.481 0.000 0.000) 1.481 13.307 ( -0.031 0.000 0.000) 0.031 13.358 ( -0.700 0.000 0.000) 0.700 13.464 ( -2.245 0.000 0.000) 2.245 13.467 ( 1.544 0.000 0.000) 1.544 13.543 ( 6.754 0.000 0.000) 6.754 13.544 ( 3.898 0.000 0.000) 3.898 13.718 ( 4.021 0.000 0.000) 4.021 13.806 ( 0.558 0.000 0.000) 0.558 13.924 ( -8.445 0.000 0.000) 8.445 14.080 ( 11.736 0.000 0.000) 11.736 14.087 ( 15.282 0.000 0.000) 15.282 14.240 ( 10.455 0.000 0.000) 10.455 14.833 ( -7.060 0.000 0.000) 7.060 14.998 ( 2.414 0.000 0.000) 2.414 15.091 ( 1.384 0.000 0.000) 1.384 15.124 ( 0.826 0.000 0.000) 0.826 15.259 ( -6.632 0.000 0.000) 6.632 15.371 ( -6.057 0.000 0.000) 6.057 15.375 ( -8.551 0.000 0.000) 8.551 15.406 ( -5.277 0.000 0.000) 5.277 15.417 ( -6.954 0.000 0.000) 6.954 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 10.868 0.000 0.000) 10.868 0.930 ( 10.942 0.000 0.000) 10.942 1.051 ( 2.262 0.000 0.000) 2.262 1.083 ( -3.002 0.000 0.000) 3.002 1.100 ( 6.888 0.000 0.000) 6.888 1.118 ( -3.505 0.000 0.000) 3.505 1.144 ( -1.198 0.000 0.000) 1.198 1.157 ( -5.490 0.000 0.000) 5.490 1.175 ( 4.882 0.000 0.000) 4.882 1.208 ( -3.784 0.000 0.000) 3.784 1.237 ( -0.145 0.000 0.000) 0.145 1.242 ( -5.955 0.000 0.000) 5.955 1.360 ( -0.049 0.000 0.000) 0.049 1.378 ( 2.974 0.000 0.000) 2.974 1.421 ( -0.481 0.000 0.000) 0.481 1.426 ( -5.800 0.000 0.000) 5.800 1.493 ( 0.935 0.000 0.000) 0.935 1.496 ( 3.573 0.000 0.000) 3.573 1.507 ( -0.343 0.000 0.000) 0.343 1.517 ( -0.782 0.000 0.000) 0.782 1.518 ( 0.398 0.000 0.000) 0.398 1.538 ( -0.715 0.000 0.000) 0.715 1.604 ( 3.957 0.000 0.000) 3.957 1.618 ( 1.634 0.000 0.000) 1.634 1.632 ( 0.785 0.000 0.000) 0.785 1.647 ( -0.058 0.000 0.000) 0.058 1.721 ( 3.322 0.000 0.000) 3.322 1.727 ( 4.143 0.000 0.000) 4.143 1.743 ( 4.089 0.000 0.000) 4.089 1.746 ( 0.700 0.000 0.000) 0.700 1.842 ( 2.449 0.000 0.000) 2.449 1.844 ( 5.483 0.000 0.000) 5.483 1.849 ( 4.099 0.000 0.000) 4.099 1.877 ( -0.306 0.000 0.000) 0.306 1.891 ( 3.750 0.000 0.000) 3.750 1.959 ( 1.016 0.000 0.000) 1.016 1.965 ( 0.170 0.000 0.000) 0.170 1.966 ( -2.082 0.000 0.000) 2.082 2.010 ( 1.011 0.000 0.000) 1.011 2.023 ( 1.340 0.000 0.000) 1.340 2.023 ( 1.627 0.000 0.000) 1.627 2.045 ( -1.009 0.000 0.000) 1.009 2.071 ( 3.278 0.000 0.000) 3.278 2.079 ( -0.685 0.000 0.000) 0.685 2.086 ( 1.009 0.000 0.000) 1.009 2.091 ( 0.220 0.000 0.000) 0.220 2.113 ( -0.707 0.000 0.000) 0.707 2.134 ( -2.075 0.000 0.000) 2.075 2.139 ( -2.352 0.000 0.000) 2.352 2.140 ( 2.313 0.000 0.000) 2.313 2.154 ( 0.228 0.000 0.000) 0.228 2.200 ( 0.098 0.000 0.000) 0.098 2.218 ( -2.060 0.000 0.000) 2.060 2.222 ( 0.582 0.000 0.000) 0.582 2.223 ( -1.807 0.000 0.000) 1.807 2.253 ( -9.247 0.000 0.000) 9.247 2.260 ( 0.612 0.000 0.000) 0.612 2.312 ( -3.327 0.000 0.000) 3.327 2.335 ( -4.882 0.000 0.000) 4.882 2.341 ( -8.720 0.000 0.000) 8.720 2.368 ( 0.755 0.000 0.000) 0.755 2.392 ( -1.015 0.000 0.000) 1.015 2.521 ( 4.187 0.000 0.000) 4.187 2.536 ( 5.636 0.000 0.000) 5.636 2.540 ( 4.962 0.000 0.000) 4.962 2.558 ( 3.257 0.000 0.000) 3.257 2.576 ( 2.861 0.000 0.000) 2.861 2.581 ( 3.287 0.000 0.000) 3.287 2.583 ( -0.802 0.000 0.000) 0.802 2.603 ( -0.680 0.000 0.000) 0.680 2.668 ( 4.190 0.000 0.000) 4.190 2.670 ( -4.646 0.000 0.000) 4.646 2.675 ( -5.892 0.000 0.000) 5.892 2.704 ( -0.386 0.000 0.000) 0.386 2.726 ( -0.060 0.000 0.000) 0.060 2.756 ( 1.924 0.000 0.000) 1.924 2.778 ( -1.974 0.000 0.000) 1.974 2.783 ( 2.231 0.000 0.000) 2.231 2.843 ( -3.481 0.000 0.000) 3.481 2.861 ( -1.454 0.000 0.000) 1.454 2.881 ( 3.071 0.000 0.000) 3.071 2.883 ( -0.537 0.000 0.000) 0.537 2.912 ( -1.310 0.000 0.000) 1.310 2.934 ( -2.448 0.000 0.000) 2.448 3.000 ( -1.389 0.000 0.000) 1.389 3.002 ( -1.416 0.000 0.000) 1.416 3.018 ( 1.408 0.000 0.000) 1.408 3.023 ( 0.080 0.000 0.000) 0.080 3.085 ( -2.437 0.000 0.000) 2.437 3.089 ( 2.647 0.000 0.000) 2.647 3.132 ( 3.018 0.000 0.000) 3.018 3.146 ( -3.510 0.000 0.000) 3.510 3.171 ( -4.310 0.000 0.000) 4.310 3.195 ( -2.296 0.000 0.000) 2.296 3.245 ( 7.318 0.000 0.000) 7.318 3.254 ( 1.071 0.000 0.000) 1.071 3.290 ( 2.089 0.000 0.000) 2.089 3.308 ( -2.198 0.000 0.000) 2.198 3.321 ( 1.910 0.000 0.000) 1.910 3.333 ( 0.186 0.000 0.000) 0.186 3.436 ( -2.491 0.000 0.000) 2.491 3.444 ( -0.844 0.000 0.000) 0.844 3.455 ( -0.613 0.000 0.000) 0.613 3.461 ( -5.623 0.000 0.000) 5.623 3.470 ( 2.720 0.000 0.000) 2.720 3.543 ( -3.328 0.000 0.000) 3.328 3.553 ( 4.281 0.000 0.000) 4.281 3.609 ( 0.663 0.000 0.000) 0.663 3.614 ( 1.756 0.000 0.000) 1.756 3.657 ( 0.652 0.000 0.000) 0.652 3.664 ( -2.422 0.000 0.000) 2.422 3.728 ( -4.240 0.000 0.000) 4.240 3.786 ( -0.003 0.000 0.000) 0.003 3.806 ( -1.645 0.000 0.000) 1.645 3.816 ( -0.886 0.000 0.000) 0.886 3.817 ( -0.956 0.000 0.000) 0.956 4.044 ( 1.598 0.000 0.000) 1.598 4.086 ( -2.557 0.000 0.000) 2.557 4.095 ( 0.613 0.000 0.000) 0.613 4.119 ( -1.300 0.000 0.000) 1.300 4.580 ( -3.229 0.000 0.000) 3.229 4.582 ( -3.372 0.000 0.000) 3.372 4.593 ( -2.556 0.000 0.000) 2.556 4.605 ( -3.593 0.000 0.000) 3.593 4.739 ( -3.604 0.000 0.000) 3.604 4.741 ( -3.686 0.000 0.000) 3.686 4.762 ( -3.630 0.000 0.000) 3.630 4.763 ( -3.637 0.000 0.000) 3.637 5.323 ( 1.764 0.000 0.000) 1.764 5.327 ( 1.520 0.000 0.000) 1.520 5.378 ( 3.602 0.000 0.000) 3.602 5.417 ( -0.299 0.000 0.000) 0.299 5.502 ( 2.043 0.000 0.000) 2.043 5.511 ( 1.224 0.000 0.000) 1.224 5.581 ( 4.827 0.000 0.000) 4.827 5.646 ( -1.497 0.000 0.000) 1.497 6.217 ( 4.576 0.000 0.000) 4.576 6.226 ( 4.928 0.000 0.000) 4.928 6.275 ( 0.148 0.000 0.000) 0.148 6.311 ( -1.942 0.000 0.000) 1.942 6.413 ( 3.142 0.000 0.000) 3.142 6.452 ( -0.126 0.000 0.000) 0.126 6.467 ( 1.884 0.000 0.000) 1.884 6.473 ( 0.726 0.000 0.000) 0.726 7.426 ( 0.710 0.000 0.000) 0.710 7.431 ( 0.068 0.000 0.000) 0.068 7.642 ( 3.826 0.000 0.000) 3.826 7.692 ( -0.531 0.000 0.000) 0.531 7.748 ( 3.366 0.000 0.000) 3.366 7.794 ( -2.138 0.000 0.000) 2.138 7.846 ( -1.910 0.000 0.000) 1.910 7.850 ( -1.313 0.000 0.000) 1.313 7.985 ( 4.093 0.000 0.000) 4.093 8.016 ( 0.977 0.000 0.000) 0.977 8.025 ( -0.488 0.000 0.000) 0.488 8.048 ( -1.019 0.000 0.000) 1.019 8.554 ( 2.969 0.000 0.000) 2.969 8.599 ( -2.923 0.000 0.000) 2.923 8.644 ( -1.041 0.000 0.000) 1.041 8.647 ( -1.269 0.000 0.000) 1.269 8.673 ( 2.632 0.000 0.000) 2.632 8.816 ( -8.759 0.000 0.000) 8.759 8.952 ( 1.339 0.000 0.000) 1.339 8.990 ( -1.372 0.000 0.000) 1.372 9.305 ( -1.016 0.000 0.000) 1.016 9.358 ( -5.837 0.000 0.000) 5.837 9.377 ( -1.617 0.000 0.000) 1.617 9.387 ( -2.533 0.000 0.000) 2.533 13.304 ( 0.764 0.000 0.000) 0.764 13.327 ( 2.683 0.000 0.000) 2.683 13.329 ( -1.539 0.000 0.000) 1.539 13.343 ( 3.354 0.000 0.000) 3.354 13.408 ( -2.280 0.000 0.000) 2.280 13.422 ( 8.195 0.000 0.000) 8.195 13.446 ( -3.213 0.000 0.000) 3.213 13.567 ( -3.574 0.000 0.000) 3.574 13.679 ( 5.266 0.000 0.000) 5.266 13.770 ( -4.879 0.000 0.000) 4.879 13.797 ( 2.630 0.000 0.000) 2.630 13.817 ( 0.451 0.000 0.000) 0.451 14.297 ( 7.891 0.000 0.000) 7.891 14.375 ( 1.302 0.000 0.000) 1.302 14.397 ( 13.471 0.000 0.000) 13.471 14.649 ( -10.261 0.000 0.000) 10.261 15.069 ( 4.590 0.000 0.000) 4.590 15.100 ( 0.627 0.000 0.000) 0.627 15.144 ( -3.814 0.000 0.000) 3.814 15.184 ( 4.109 0.000 0.000) 4.109 15.199 ( -7.559 0.000 0.000) 7.559 15.277 ( -1.961 0.000 0.000) 1.961 15.287 ( -5.503 0.000 0.000) 5.503 15.299 ( -3.718 0.000 0.000) 3.718 ======================= Grid point 7 (5/24) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.000 15.038 0.000) 15.038 0.344 ( 0.000 16.384 0.000) 16.384 0.557 ( 0.000 23.495 0.000) 23.495 0.724 ( 0.000 6.837 0.000) 6.837 0.783 ( 0.000 4.920 0.000) 4.920 0.877 ( 0.000 3.847 0.000) 3.847 0.908 ( 0.000 -8.112 0.000) 8.112 0.914 ( 0.000 0.312 0.000) 0.312 1.056 ( 0.000 -9.404 0.000) 9.404 1.059 ( 0.000 -3.718 0.000) 3.718 1.113 ( 0.000 -0.009 0.000) 0.009 1.155 ( 0.000 4.942 0.000) 4.942 1.201 ( 0.000 -6.015 0.000) 6.015 1.232 ( 0.000 3.349 0.000) 3.349 1.249 ( 0.000 -0.805 0.000) 0.805 1.293 ( 0.000 4.630 0.000) 4.630 1.332 ( 0.000 4.405 0.000) 4.405 1.392 ( 0.000 -7.671 0.000) 7.671 1.406 ( 0.000 -0.340 0.000) 0.340 1.482 ( 0.000 -4.447 0.000) 4.447 1.515 ( 0.000 -5.808 0.000) 5.808 1.525 ( 0.000 -5.386 0.000) 5.386 1.554 ( 0.000 -5.090 0.000) 5.090 1.622 ( 0.000 -3.705 0.000) 3.705 1.632 ( 0.000 -3.283 0.000) 3.283 1.657 ( 0.000 -0.411 0.000) 0.411 1.659 ( 0.000 -2.080 0.000) 2.080 1.683 ( 0.000 3.652 0.000) 3.652 1.732 ( 0.000 -4.254 0.000) 4.254 1.746 ( 0.000 7.170 0.000) 7.170 1.776 ( 0.000 2.798 0.000) 2.798 1.789 ( 0.000 1.104 0.000) 1.104 1.808 ( 0.000 7.399 0.000) 7.399 1.864 ( 0.000 -1.974 0.000) 1.974 1.885 ( 0.000 4.927 0.000) 4.927 1.889 ( 0.000 3.195 0.000) 3.195 1.900 ( 0.000 0.256 0.000) 0.256 1.963 ( 0.000 1.805 0.000) 1.805 1.966 ( 0.000 2.238 0.000) 2.238 1.973 ( 0.000 -3.132 0.000) 3.132 1.975 ( 0.000 -2.115 0.000) 2.115 2.013 ( 0.000 3.435 0.000) 3.435 2.020 ( 0.000 -3.330 0.000) 3.330 2.058 ( 0.000 -5.998 0.000) 5.998 2.080 ( 0.000 3.317 0.000) 3.317 2.089 ( 0.000 0.056 0.000) 0.056 2.097 ( 0.000 0.636 0.000) 0.636 2.124 ( 0.000 -3.055 0.000) 3.055 2.128 ( 0.000 -3.424 0.000) 3.424 2.153 ( 0.000 -1.558 0.000) 1.558 2.196 ( 0.000 1.669 0.000) 1.669 2.203 ( 0.000 0.820 0.000) 0.820 2.223 ( 0.000 -4.688 0.000) 4.688 2.270 ( 0.000 -0.111 0.000) 0.111 2.286 ( 0.000 1.239 0.000) 1.239 2.288 ( 0.000 3.625 0.000) 3.625 2.316 ( 0.000 5.554 0.000) 5.554 2.355 ( 0.000 -4.822 0.000) 4.822 2.356 ( 0.000 -4.221 0.000) 4.221 2.359 ( 0.000 -4.454 0.000) 4.454 2.395 ( 0.000 7.696 0.000) 7.696 2.426 ( 0.000 1.909 0.000) 1.909 2.458 ( 0.000 2.616 0.000) 2.616 2.503 ( 0.000 2.541 0.000) 2.541 2.505 ( 0.000 2.075 0.000) 2.075 2.511 ( 0.000 0.609 0.000) 0.609 2.578 ( 0.000 0.451 0.000) 0.451 2.602 ( 0.000 1.932 0.000) 1.932 2.614 ( 0.000 0.040 0.000) 0.040 2.621 ( 0.000 -1.090 0.000) 1.090 2.650 ( 0.000 5.284 0.000) 5.284 2.705 ( 0.000 5.212 0.000) 5.212 2.746 ( 0.000 -4.090 0.000) 4.090 2.776 ( 0.000 0.788 0.000) 0.788 2.814 ( 0.000 -0.317 0.000) 0.317 2.818 ( 0.000 -1.995 0.000) 1.995 2.848 ( 0.000 -4.823 0.000) 4.823 2.873 ( 0.000 1.980 0.000) 1.980 2.882 ( 0.000 -1.217 0.000) 1.217 2.907 ( 0.000 -2.816 0.000) 2.816 2.932 ( 0.000 1.796 0.000) 1.796 2.947 ( 0.000 -1.483 0.000) 1.483 2.968 ( 0.000 -2.973 0.000) 2.973 2.987 ( 0.000 -2.972 0.000) 2.972 2.999 ( 0.000 -4.291 0.000) 4.291 3.016 ( 0.000 1.234 0.000) 1.234 3.017 ( 0.000 -4.973 0.000) 4.973 3.041 ( 0.000 -3.148 0.000) 3.148 3.050 ( 0.000 3.453 0.000) 3.453 3.068 ( 0.000 3.205 0.000) 3.205 3.093 ( 0.000 -3.504 0.000) 3.504 3.094 ( 0.000 -2.576 0.000) 2.576 3.106 ( 0.000 1.674 0.000) 1.674 3.161 ( 0.000 2.503 0.000) 2.503 3.206 ( 0.000 6.448 0.000) 6.448 3.223 ( 0.000 1.372 0.000) 1.372 3.273 ( 0.000 -3.435 0.000) 3.435 3.285 ( 0.000 -0.434 0.000) 0.434 3.309 ( 0.000 4.628 0.000) 4.628 3.386 ( 0.000 -3.573 0.000) 3.573 3.414 ( 0.000 0.102 0.000) 0.102 3.416 ( 0.000 -3.737 0.000) 3.737 3.463 ( 0.000 -0.520 0.000) 0.520 3.507 ( 0.000 -0.375 0.000) 0.375 3.508 ( 0.000 2.414 0.000) 2.414 3.531 ( 0.000 -1.350 0.000) 1.350 3.563 ( 0.000 4.524 0.000) 4.524 3.598 ( 0.000 -2.708 0.000) 2.708 3.618 ( 0.000 0.173 0.000) 0.173 3.707 ( 0.000 0.539 0.000) 0.539 3.732 ( 0.000 -2.261 0.000) 2.261 3.827 ( 0.000 -3.226 0.000) 3.226 3.827 ( 0.000 -1.631 0.000) 1.631 3.917 ( 0.000 0.450 0.000) 0.450 3.918 ( 0.000 -2.282 0.000) 2.282 4.003 ( 0.000 -3.245 0.000) 3.245 4.061 ( 0.000 6.966 0.000) 6.966 4.201 ( 0.000 0.217 0.000) 0.217 4.307 ( 0.000 2.149 0.000) 2.149 4.393 ( 0.000 -0.482 0.000) 0.482 4.952 ( 0.000 2.718 0.000) 2.718 4.980 ( 0.000 0.319 0.000) 0.319 4.983 ( 0.000 3.193 0.000) 3.193 4.991 ( 0.000 0.559 0.000) 0.559 5.037 ( 0.000 0.664 0.000) 0.664 5.079 ( 0.000 -1.604 0.000) 1.604 5.088 ( 0.000 1.620 0.000) 1.620 5.101 ( 0.000 -2.826 0.000) 2.826 5.122 ( 0.000 -1.853 0.000) 1.853 5.174 ( 0.000 -0.060 0.000) 0.060 5.181 ( 0.000 -1.639 0.000) 1.639 5.204 ( 0.000 -0.135 0.000) 0.135 5.212 ( 0.000 -0.865 0.000) 0.865 5.283 ( 0.000 -1.804 0.000) 1.804 5.289 ( 0.000 3.742 0.000) 3.742 5.397 ( 0.000 -1.082 0.000) 1.082 6.071 ( 0.000 0.664 0.000) 0.664 6.094 ( 0.000 2.398 0.000) 2.398 6.113 ( 0.000 1.816 0.000) 1.816 6.139 ( 0.000 -2.174 0.000) 2.174 6.231 ( 0.000 1.918 0.000) 1.918 6.247 ( 0.000 -4.256 0.000) 4.256 6.284 ( 0.000 -4.610 0.000) 4.610 6.319 ( 0.000 -1.039 0.000) 1.039 7.310 ( 0.000 1.323 0.000) 1.323 7.385 ( 0.000 -1.542 0.000) 1.542 7.517 ( 0.000 5.601 0.000) 5.601 7.518 ( 0.000 6.284 0.000) 6.284 7.595 ( 0.000 2.296 0.000) 2.296 7.721 ( 0.000 -0.814 0.000) 0.814 7.788 ( 0.000 -4.864 0.000) 4.864 7.802 ( 0.000 -3.458 0.000) 3.458 8.002 ( 0.000 1.529 0.000) 1.529 8.081 ( 0.000 -1.594 0.000) 1.594 8.094 ( 0.000 1.001 0.000) 1.001 8.115 ( 0.000 0.081 0.000) 0.081 8.505 ( 0.000 2.215 0.000) 2.215 8.516 ( 0.000 10.472 0.000) 10.472 8.640 ( 0.000 -1.848 0.000) 1.848 8.760 ( 0.000 3.593 0.000) 3.593 8.920 ( 0.000 -2.431 0.000) 2.431 8.935 ( 0.000 -6.028 0.000) 6.028 9.200 ( 0.000 4.504 0.000) 4.504 9.504 ( 0.000 -4.338 0.000) 4.338 9.574 ( 0.000 0.657 0.000) 0.657 9.587 ( 0.000 2.565 0.000) 2.565 9.596 ( 0.000 -0.109 0.000) 0.109 9.817 ( 0.000 -8.955 0.000) 8.955 13.158 ( 0.000 3.932 0.000) 3.932 13.297 ( 0.000 -1.605 0.000) 1.605 13.323 ( 0.000 -0.722 0.000) 0.722 13.324 ( 0.000 1.293 0.000) 1.293 13.356 ( 0.000 4.290 0.000) 4.290 13.400 ( 0.000 2.071 0.000) 2.071 13.401 ( 0.000 -1.881 0.000) 1.881 13.403 ( 0.000 -2.420 0.000) 2.420 13.463 ( 0.000 0.521 0.000) 0.521 13.481 ( 0.000 0.186 0.000) 0.186 13.560 ( 0.000 -3.578 0.000) 3.578 13.614 ( 0.000 -5.373 0.000) 5.373 13.635 ( 0.000 11.335 0.000) 11.335 13.985 ( 0.000 -3.828 0.000) 3.828 14.307 ( 0.000 7.906 0.000) 7.906 14.767 ( 0.000 -10.837 0.000) 10.837 14.959 ( 0.000 1.165 0.000) 1.165 15.023 ( 0.000 -1.175 0.000) 1.175 15.182 ( 0.000 4.631 0.000) 4.631 15.472 ( 0.000 -6.548 0.000) 6.548 15.510 ( 0.000 1.447 0.000) 1.447 15.530 ( 0.000 1.829 0.000) 1.829 15.620 ( 0.000 1.111 0.000) 1.111 15.696 ( 0.000 -2.042 0.000) 2.042 ======================= Grid point 8 (6/24) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 11.422 10.943 0.000) 15.818 0.497 ( 10.971 10.506 0.000) 15.190 0.797 ( 4.939 2.847 0.000) 5.701 0.815 ( 17.772 9.239 0.000) 20.030 0.883 ( 3.385 0.336 0.000) 3.401 0.916 ( 9.883 0.876 0.000) 9.921 0.955 ( 4.231 -7.147 0.000) 8.306 0.992 ( 6.634 4.208 0.000) 7.856 1.112 ( 3.210 -3.879 0.000) 5.035 1.123 ( 6.118 -3.204 0.000) 6.906 1.173 ( 4.940 -1.412 0.000) 5.138 1.195 ( 3.545 4.600 0.000) 5.807 1.239 ( 2.228 1.014 0.000) 2.447 1.267 ( 1.219 -0.990 0.000) 1.570 1.278 ( 5.826 -4.196 0.000) 7.180 1.336 ( 3.603 2.946 0.000) 4.654 1.364 ( 3.317 2.313 0.000) 4.044 1.437 ( 2.686 2.570 0.000) 3.717 1.447 ( -3.093 -3.430 0.000) 4.619 1.484 ( 1.568 -5.470 0.000) 5.691 1.502 ( 2.994 -5.557 0.000) 6.313 1.509 ( -1.392 -2.296 0.000) 2.685 1.583 ( -1.947 -0.453 0.000) 1.999 1.585 ( -0.633 -4.965 0.000) 5.005 1.606 ( 2.083 -2.622 0.000) 3.348 1.659 ( 0.872 -0.606 0.000) 1.062 1.675 ( -0.252 2.174 0.000) 2.188 1.694 ( -0.205 2.933 0.000) 2.940 1.713 ( 1.768 3.544 0.000) 3.961 1.741 ( -0.744 1.383 0.000) 1.570 1.763 ( -1.256 1.957 0.000) 2.325 1.839 ( -2.572 0.556 0.000) 2.631 1.842 ( 0.632 -0.524 0.000) 0.821 1.867 ( -0.981 6.778 0.000) 6.848 1.871 ( -3.746 4.628 0.000) 5.954 1.879 ( 4.480 1.125 0.000) 4.619 1.931 ( 0.240 1.028 0.000) 1.056 1.944 ( 0.951 0.364 0.000) 1.018 1.958 ( 0.935 -2.963 0.000) 3.107 1.989 ( -0.232 -2.163 0.000) 2.175 2.000 ( 2.620 -3.367 0.000) 4.266 2.018 ( 0.579 -3.627 0.000) 3.673 2.029 ( -1.336 1.195 0.000) 1.792 2.047 ( -0.506 2.710 0.000) 2.757 2.059 ( -0.604 -1.710 0.000) 1.813 2.090 ( 1.411 -0.215 0.000) 1.427 2.118 ( 1.421 0.578 0.000) 1.534 2.138 ( 1.419 -2.575 0.000) 2.941 2.142 ( -1.409 -2.510 0.000) 2.878 2.159 ( 0.047 -1.480 0.000) 1.481 2.181 ( 2.237 -2.349 0.000) 3.244 2.207 ( -0.051 -3.602 0.000) 3.603 2.220 ( -0.059 -0.098 0.000) 0.114 2.243 ( -0.877 2.552 0.000) 2.698 2.256 ( 0.653 -0.305 0.000) 0.721 2.304 ( -1.003 3.846 0.000) 3.975 2.309 ( -0.224 2.817 0.000) 2.826 2.344 ( -1.096 -0.835 0.000) 1.378 2.360 ( 0.227 -3.740 0.000) 3.747 2.393 ( 2.686 -1.086 0.000) 2.897 2.402 ( -0.574 4.831 0.000) 4.865 2.415 ( -2.253 3.031 0.000) 3.777 2.461 ( 3.636 -0.882 0.000) 3.742 2.487 ( -2.147 3.410 0.000) 4.030 2.503 ( -1.819 -0.620 0.000) 1.921 2.551 ( -0.078 0.910 0.000) 0.913 2.563 ( 3.526 -1.775 0.000) 3.948 2.597 ( -2.235 0.505 0.000) 2.291 2.614 ( -0.713 -0.266 0.000) 0.761 2.627 ( 1.039 0.412 0.000) 1.117 2.641 ( -1.404 5.334 0.000) 5.515 2.664 ( -1.180 2.766 0.000) 3.007 2.753 ( -3.347 -0.376 0.000) 3.368 2.762 ( -0.269 -0.634 0.000) 0.689 2.770 ( -2.968 0.515 0.000) 3.013 2.781 ( -0.452 -5.911 0.000) 5.928 2.824 ( -0.947 -2.712 0.000) 2.873 2.844 ( -2.052 -0.604 0.000) 2.139 2.851 ( -4.023 1.750 0.000) 4.387 2.874 ( -2.712 0.226 0.000) 2.722 2.909 ( 1.361 -1.573 0.000) 2.080 2.931 ( 0.515 -1.436 0.000) 1.525 2.933 ( -3.235 1.082 0.000) 3.411 2.967 ( -0.183 -0.838 0.000) 0.857 2.984 ( -1.308 -1.442 0.000) 1.947 3.017 ( -0.430 -2.089 0.000) 2.133 3.026 ( -0.026 0.633 0.000) 0.634 3.039 ( -1.058 -2.168 0.000) 2.412 3.070 ( 0.655 -0.784 0.000) 1.022 3.073 ( -1.954 -3.245 0.000) 3.787 3.080 ( 1.258 1.448 0.000) 1.918 3.153 ( 3.290 0.165 0.000) 3.294 3.168 ( 3.619 2.408 0.000) 4.347 3.185 ( -0.628 3.554 0.000) 3.609 3.207 ( 1.491 -0.074 0.000) 1.493 3.214 ( 0.245 -1.720 0.000) 1.737 3.277 ( 1.391 -0.991 0.000) 1.708 3.298 ( 0.995 -1.487 0.000) 1.789 3.350 ( 3.215 3.495 0.000) 4.749 3.368 ( -1.609 -3.164 0.000) 3.549 3.390 ( -1.571 -1.482 0.000) 2.160 3.425 ( 0.435 -0.354 0.000) 0.561 3.454 ( -0.758 -0.283 0.000) 0.810 3.472 ( -1.091 0.317 0.000) 1.136 3.513 ( 0.084 2.986 0.000) 2.987 3.572 ( 1.322 3.450 0.000) 3.694 3.579 ( 1.560 -1.771 0.000) 2.360 3.601 ( -0.652 -0.379 0.000) 0.755 3.627 ( -0.113 -2.666 0.000) 2.669 3.710 ( -0.339 0.117 0.000) 0.359 3.727 ( -0.375 -0.647 0.000) 0.748 3.809 ( -1.373 -1.692 0.000) 2.179 3.824 ( -5.700 -2.653 0.000) 6.288 3.837 ( -0.356 -1.055 0.000) 1.113 3.892 ( -1.978 -2.008 0.000) 2.818 3.952 ( -2.965 -1.011 0.000) 3.132 4.056 ( -0.572 5.539 0.000) 5.569 4.181 ( -1.735 -0.085 0.000) 1.737 4.252 ( -4.875 2.012 0.000) 5.274 4.288 ( -6.538 1.942 0.000) 6.821 4.889 ( -5.901 2.510 0.000) 6.413 4.898 ( -6.958 1.822 0.000) 7.193 4.911 ( -7.249 1.775 0.000) 7.464 4.912 ( -6.153 3.257 0.000) 6.961 4.996 ( -5.054 -1.730 0.000) 5.342 5.007 ( -5.091 -1.926 0.000) 5.443 5.023 ( -6.734 -2.194 0.000) 7.082 5.053 ( -6.705 -1.745 0.000) 6.928 5.152 ( 4.478 0.702 0.000) 4.533 5.177 ( 2.562 -0.044 0.000) 2.563 5.188 ( 3.872 2.310 0.000) 4.509 5.292 ( 6.160 -0.237 0.000) 6.164 5.329 ( 4.008 3.459 0.000) 5.294 5.333 ( 4.861 -4.890 0.000) 6.895 5.338 ( 4.697 -1.352 0.000) 4.888 5.505 ( 7.273 -2.851 0.000) 7.812 6.104 ( 1.204 2.611 0.000) 2.875 6.121 ( 0.984 2.132 0.000) 2.348 6.128 ( 3.323 -0.040 0.000) 3.323 6.193 ( 4.528 -2.032 0.000) 4.963 6.241 ( 1.866 1.549 0.000) 2.425 6.272 ( 2.381 -4.447 0.000) 5.044 6.308 ( 2.153 -4.938 0.000) 5.387 6.382 ( 3.395 -4.974 0.000) 6.022 7.348 ( 3.131 1.563 0.000) 3.499 7.429 ( 3.833 -1.480 0.000) 4.109 7.489 ( -0.715 4.775 0.000) 4.829 7.578 ( 5.154 5.522 0.000) 7.554 7.618 ( 0.412 1.232 0.000) 1.299 7.751 ( 6.752 3.382 0.000) 7.552 7.845 ( 4.187 -4.620 0.000) 6.235 7.848 ( -1.322 0.098 0.000) 1.325 7.977 ( -1.361 0.285 0.000) 1.391 8.057 ( -2.452 1.621 0.000) 2.940 8.064 ( 0.254 0.669 0.000) 0.716 8.098 ( -1.415 -0.111 0.000) 1.420 8.490 ( 2.279 1.600 0.000) 2.785 8.498 ( -1.522 8.144 0.000) 8.285 8.682 ( -0.808 -6.499 0.000) 6.549 8.759 ( -0.090 4.635 0.000) 4.635 8.821 ( -6.423 -4.377 0.000) 7.772 8.979 ( 1.651 -3.177 0.000) 3.580 9.141 ( -5.230 2.741 0.000) 5.905 9.358 ( -13.389 -2.599 0.000) 13.639 9.517 ( -6.009 0.178 0.000) 6.011 9.544 ( -3.384 -0.278 0.000) 3.396 9.554 ( -3.389 2.610 0.000) 4.278 9.669 ( -7.420 -1.363 0.000) 7.544 13.192 ( 3.199 3.905 0.000) 5.048 13.269 ( -1.740 0.198 0.000) 1.751 13.291 ( -0.671 -1.957 0.000) 2.069 13.303 ( 0.277 4.103 0.000) 4.112 13.374 ( 0.938 3.503 0.000) 3.627 13.410 ( 0.978 -1.918 0.000) 2.153 13.446 ( 1.339 -2.597 0.000) 2.922 13.462 ( 5.325 3.358 0.000) 6.295 13.510 ( 3.181 1.833 0.000) 3.672 13.576 ( 3.743 -4.741 0.000) 6.040 13.666 ( 7.563 -4.206 0.000) 8.654 13.727 ( 10.063 -7.508 0.000) 12.555 13.826 ( 12.869 5.455 0.000) 13.978 14.031 ( 5.606 -1.955 0.000) 5.938 14.218 ( -5.646 10.408 0.000) 11.840 14.764 ( -1.406 -13.297 0.000) 13.371 14.972 ( 1.235 1.174 0.000) 1.704 15.039 ( 1.476 -1.244 0.000) 1.931 15.173 ( -0.811 4.161 0.000) 4.239 15.424 ( -6.329 2.332 0.000) 6.744 15.428 ( -3.875 -5.661 0.000) 6.861 15.492 ( -3.942 -0.183 0.000) 3.946 15.554 ( -5.935 1.123 0.000) 6.041 15.594 ( -7.556 0.178 0.000) 7.559 ======================= Grid point 9 (7/24) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 13.038 7.728 0.000) 15.156 0.750 ( 12.097 6.368 0.000) 13.671 0.925 ( 6.839 0.855 0.000) 6.892 0.997 ( 6.263 -0.674 0.000) 6.300 1.049 ( 6.063 0.534 0.000) 6.087 1.049 ( 4.916 -2.190 0.000) 5.381 1.105 ( 7.525 -6.156 0.000) 9.722 1.133 ( 2.126 1.659 0.000) 2.697 1.236 ( 5.020 -1.129 0.000) 5.145 1.247 ( 1.138 2.356 0.000) 2.616 1.279 ( 6.165 -0.263 0.000) 6.171 1.297 ( 5.943 0.398 0.000) 5.957 1.307 ( 2.992 -1.250 0.000) 3.243 1.341 ( -2.713 -3.532 0.000) 4.454 1.365 ( 6.833 0.448 0.000) 6.848 1.402 ( 2.223 1.220 0.000) 2.535 1.415 ( 0.147 1.331 0.000) 1.339 1.415 ( 2.152 -0.154 0.000) 2.158 1.466 ( 0.923 -0.619 0.000) 1.112 1.481 ( -0.461 -1.664 0.000) 1.726 1.524 ( 3.450 5.049 0.000) 6.115 1.569 ( 0.887 0.625 0.000) 1.085 1.583 ( 1.813 -0.889 0.000) 2.019 1.599 ( 0.630 -1.644 0.000) 1.760 1.634 ( -3.685 0.106 0.000) 3.687 1.647 ( 4.915 0.017 0.000) 4.915 1.667 ( -0.269 1.766 0.000) 1.786 1.696 ( -0.400 0.173 0.000) 0.436 1.732 ( -0.708 2.175 0.000) 2.288 1.737 ( 1.161 2.346 0.000) 2.618 1.745 ( -2.809 5.267 0.000) 5.969 1.804 ( 0.369 -0.539 0.000) 0.654 1.811 ( 1.190 0.171 0.000) 1.203 1.836 ( -0.343 1.802 0.000) 1.834 1.872 ( -0.217 0.732 0.000) 0.764 1.873 ( 4.152 3.390 0.000) 5.360 1.934 ( -1.811 -1.023 0.000) 2.080 1.954 ( -1.397 -5.916 0.000) 6.078 1.981 ( 0.112 0.489 0.000) 0.502 1.992 ( -0.090 -3.332 0.000) 3.333 1.992 ( -1.515 -0.841 0.000) 1.733 2.030 ( 3.952 -0.542 0.000) 3.989 2.040 ( -0.056 -4.264 0.000) 4.264 2.069 ( -0.388 1.581 0.000) 1.628 2.074 ( 2.069 -0.236 0.000) 2.083 2.080 ( -0.812 1.729 0.000) 1.910 2.110 ( -1.329 -1.182 0.000) 1.779 2.121 ( -2.241 -2.846 0.000) 3.622 2.149 ( 1.311 1.757 0.000) 2.192 2.180 ( -0.784 -0.891 0.000) 1.187 2.188 ( -1.281 -3.879 0.000) 4.085 2.225 ( 0.322 0.386 0.000) 0.503 2.232 ( -0.731 -0.168 0.000) 0.750 2.252 ( -2.141 0.059 0.000) 2.141 2.288 ( 0.634 1.552 0.000) 1.676 2.293 ( 2.216 -2.090 0.000) 3.046 2.322 ( 1.666 2.539 0.000) 3.037 2.354 ( -1.386 2.198 0.000) 2.599 2.354 ( 3.593 2.420 0.000) 4.332 2.388 ( -0.926 1.619 0.000) 1.865 2.417 ( -0.689 -2.502 0.000) 2.595 2.418 ( 3.852 -0.299 0.000) 3.864 2.437 ( -0.777 0.150 0.000) 0.792 2.504 ( 1.561 -0.593 0.000) 1.670 2.509 ( -3.671 -0.932 0.000) 3.788 2.515 ( -3.860 -1.187 0.000) 4.038 2.552 ( 0.908 0.306 0.000) 0.958 2.584 ( 0.166 1.473 0.000) 1.482 2.605 ( -0.100 0.303 0.000) 0.319 2.606 ( 0.589 3.545 0.000) 3.594 2.622 ( -0.778 0.128 0.000) 0.789 2.666 ( -0.042 -2.158 0.000) 2.158 2.673 ( -0.838 -1.455 0.000) 1.680 2.742 ( -1.475 1.378 0.000) 2.018 2.774 ( 3.071 2.541 0.000) 3.986 2.783 ( -1.100 -1.333 0.000) 1.728 2.797 ( -1.446 -0.010 0.000) 1.446 2.821 ( -1.266 -0.058 0.000) 1.267 2.831 ( 1.244 1.093 0.000) 1.656 2.842 ( 1.457 -3.419 0.000) 3.716 2.848 ( -3.652 0.795 0.000) 3.738 2.925 ( -1.840 -1.214 0.000) 2.205 2.931 ( -0.184 0.150 0.000) 0.237 2.953 ( -1.191 -3.604 0.000) 3.796 2.982 ( -1.456 0.438 0.000) 1.520 2.986 ( 0.911 -0.184 0.000) 0.930 3.019 ( -1.461 -1.481 0.000) 2.080 3.021 ( 0.838 -2.130 0.000) 2.289 3.030 ( -0.541 -2.280 0.000) 2.343 3.091 ( 0.265 1.661 0.000) 1.682 3.110 ( 2.088 0.140 0.000) 2.093 3.160 ( -0.301 2.274 0.000) 2.294 3.175 ( -0.396 -1.207 0.000) 1.270 3.226 ( -1.130 0.202 0.000) 1.148 3.233 ( -1.175 0.183 0.000) 1.189 3.238 ( 1.424 -0.742 0.000) 1.606 3.283 ( -0.632 -2.901 0.000) 2.969 3.315 ( 1.876 1.819 0.000) 2.613 3.342 ( -0.828 2.360 0.000) 2.501 3.348 ( -2.076 -1.105 0.000) 2.352 3.416 ( 1.978 0.186 0.000) 1.987 3.429 ( -1.048 -2.519 0.000) 2.728 3.462 ( 0.990 1.098 0.000) 1.479 3.464 ( 2.801 0.654 0.000) 2.877 3.527 ( 0.992 2.170 0.000) 2.386 3.536 ( -4.989 -1.898 0.000) 5.338 3.564 ( -3.415 3.216 0.000) 4.691 3.605 ( -0.774 -2.164 0.000) 2.298 3.612 ( 1.201 2.182 0.000) 2.491 3.679 ( -1.895 -1.868 0.000) 2.661 3.715 ( -1.106 0.502 0.000) 1.214 3.716 ( -3.148 -6.659 0.000) 7.366 3.778 ( -0.972 -1.219 0.000) 1.559 3.830 ( -1.024 0.395 0.000) 1.098 3.856 ( -1.303 -0.897 0.000) 1.582 3.900 ( -1.818 0.315 0.000) 1.845 4.041 ( -0.596 2.682 0.000) 2.747 4.137 ( -4.675 1.729 0.000) 4.984 4.138 ( -2.018 -0.936 0.000) 2.224 4.171 ( -4.630 0.675 0.000) 4.679 4.730 ( -7.813 2.245 0.000) 8.130 4.731 ( -7.854 2.113 0.000) 8.133 4.737 ( -7.824 2.540 0.000) 8.226 4.757 ( -7.513 2.573 0.000) 7.941 4.847 ( -7.589 -2.173 0.000) 7.894 4.853 ( -8.194 -2.014 0.000) 8.438 4.866 ( -7.222 -2.176 0.000) 7.543 4.881 ( -8.268 -1.586 0.000) 8.419 5.264 ( 4.448 0.484 0.000) 4.475 5.271 ( 5.930 0.246 0.000) 5.935 5.286 ( 4.334 2.114 0.000) 4.823 5.383 ( 1.981 -1.587 0.000) 2.538 5.440 ( 6.809 -0.345 0.000) 6.817 5.447 ( 4.988 -0.458 0.000) 5.009 5.449 ( 4.614 2.030 0.000) 5.041 5.612 ( 2.358 -3.167 0.000) 3.948 6.155 ( 3.514 2.786 0.000) 4.485 6.167 ( 3.560 2.916 0.000) 4.601 6.223 ( 5.116 1.386 0.000) 5.300 6.295 ( 4.035 1.036 0.000) 4.166 6.310 ( 4.365 -1.484 0.000) 4.610 6.344 ( 4.026 -4.599 0.000) 6.112 6.366 ( 3.054 -4.688 0.000) 5.595 6.428 ( 1.232 -3.467 0.000) 3.680 7.417 ( 2.891 2.182 0.000) 3.622 7.481 ( -0.402 4.412 0.000) 4.430 7.526 ( 4.808 -1.771 0.000) 5.124 7.656 ( 2.027 -1.178 0.000) 2.345 7.697 ( 5.186 4.614 0.000) 6.942 7.805 ( -1.263 -1.530 0.000) 1.984 7.835 ( -1.548 -1.407 0.000) 2.091 7.873 ( -2.438 -2.586 0.000) 3.554 7.982 ( 4.615 6.699 0.000) 8.135 8.060 ( 1.423 0.710 0.000) 1.590 8.077 ( 1.461 1.966 0.000) 2.449 8.098 ( 1.403 5.624 0.000) 5.796 8.465 ( -1.148 2.274 0.000) 2.548 8.567 ( 3.404 -4.682 0.000) 5.789 8.607 ( -5.129 -5.775 0.000) 7.724 8.680 ( -5.957 -3.864 0.000) 7.101 8.760 ( 0.268 6.399 0.000) 6.405 8.998 ( 0.053 -1.990 0.000) 1.991 9.010 ( -5.918 1.805 0.000) 6.187 9.069 ( -11.472 1.063 0.000) 11.521 9.379 ( -5.924 0.192 0.000) 5.927 9.450 ( -4.941 -1.634 0.000) 5.204 9.459 ( -4.992 1.325 0.000) 5.165 9.509 ( -8.026 -0.903 0.000) 8.077 13.265 ( 1.487 -0.986 0.000) 1.784 13.280 ( 0.499 -0.631 0.000) 0.804 13.292 ( 4.791 2.209 0.000) 5.276 13.333 ( 1.810 5.164 0.000) 5.472 13.366 ( -1.226 1.196 0.000) 1.713 13.434 ( -2.154 -2.028 0.000) 2.958 13.438 ( 0.884 -1.888 0.000) 2.085 13.600 ( 2.084 2.380 0.000) 3.163 13.613 ( 8.007 4.447 0.000) 9.159 13.645 ( 4.947 -3.573 0.000) 6.102 13.774 ( 3.069 -2.720 0.000) 4.101 13.885 ( 2.572 -5.243 0.000) 5.840 14.100 ( 13.029 1.606 0.000) 13.128 14.169 ( 3.155 9.227 0.000) 9.751 14.221 ( 9.576 -1.947 0.000) 9.772 14.700 ( -4.509 -11.252 0.000) 12.122 15.011 ( 2.467 1.234 0.000) 2.758 15.083 ( 2.608 -1.240 0.000) 2.888 15.150 ( -1.110 2.896 0.000) 3.102 15.280 ( -6.604 2.024 0.000) 6.907 15.327 ( -4.967 -3.746 0.000) 6.221 15.379 ( -6.219 -1.673 0.000) 6.440 15.392 ( -8.399 1.137 0.000) 8.476 15.430 ( -7.539 0.236 0.000) 7.542 ======================= Grid point 10 (8/24) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 9.282 5.415 0.000) 10.746 0.989 ( 10.017 4.626 0.000) 11.034 1.080 ( 7.510 1.472 0.000) 7.653 1.090 ( 2.020 3.704 0.000) 4.219 1.117 ( 0.097 2.235 0.000) 2.237 1.148 ( 0.410 1.919 0.000) 1.962 1.168 ( -2.370 2.764 0.000) 3.641 1.207 ( 1.923 2.674 0.000) 3.294 1.223 ( -0.268 0.802 0.000) 0.846 1.253 ( -0.351 3.642 0.000) 3.658 1.279 ( 0.611 2.233 0.000) 2.316 1.302 ( -4.345 5.009 0.000) 6.631 1.352 ( 1.989 -1.546 0.000) 2.519 1.374 ( 0.187 1.275 0.000) 1.288 1.391 ( 0.503 -4.587 0.000) 4.614 1.417 ( -1.339 0.488 0.000) 1.425 1.424 ( 0.159 -5.081 0.000) 5.084 1.442 ( 0.321 -4.963 0.000) 4.973 1.473 ( -1.017 -2.639 0.000) 2.829 1.499 ( -1.999 1.089 0.000) 2.276 1.543 ( 0.530 1.017 0.000) 1.147 1.559 ( -2.198 0.396 0.000) 2.233 1.585 ( 0.707 -2.499 0.000) 2.598 1.620 ( 5.168 -1.636 0.000) 5.421 1.632 ( -1.058 1.438 0.000) 1.785 1.665 ( 0.934 1.002 0.000) 1.370 1.667 ( 0.452 -2.069 0.000) 2.118 1.722 ( -2.397 0.729 0.000) 2.505 1.763 ( 2.168 1.947 0.000) 2.914 1.774 ( 1.950 0.972 0.000) 2.179 1.788 ( 4.047 -2.792 0.000) 4.917 1.823 ( 0.784 -1.465 0.000) 1.662 1.844 ( 4.285 -0.866 0.000) 4.371 1.872 ( 1.305 0.293 0.000) 1.338 1.906 ( -0.493 -1.734 0.000) 1.803 1.927 ( -1.096 -2.239 0.000) 2.493 1.936 ( 0.443 -1.407 0.000) 1.475 1.940 ( 0.312 -2.270 0.000) 2.292 1.954 ( 1.695 -1.559 0.000) 2.303 1.986 ( 3.810 -0.359 0.000) 3.827 1.995 ( -1.495 -4.099 0.000) 4.363 2.047 ( -1.823 -0.723 0.000) 1.961 2.068 ( 0.696 -3.481 0.000) 3.550 2.071 ( -0.131 3.327 0.000) 3.330 2.076 ( -1.431 -3.311 0.000) 3.607 2.088 ( -1.923 2.344 0.000) 3.031 2.099 ( 1.277 -1.773 0.000) 2.185 2.117 ( -2.711 -2.538 0.000) 3.713 2.130 ( 2.917 0.997 0.000) 3.083 2.136 ( 0.704 -2.501 0.000) 2.599 2.167 ( -0.258 3.229 0.000) 3.239 2.187 ( -1.310 0.434 0.000) 1.380 2.223 ( 1.229 1.235 0.000) 1.742 2.229 ( 0.124 0.362 0.000) 0.383 2.271 ( -3.791 -0.131 0.000) 3.793 2.277 ( -1.381 3.282 0.000) 3.561 2.301 ( -0.896 2.100 0.000) 2.283 2.332 ( -4.704 -0.145 0.000) 4.706 2.338 ( -3.324 0.801 0.000) 3.419 2.351 ( -3.166 1.392 0.000) 3.459 2.400 ( 1.201 0.491 0.000) 1.298 2.409 ( -0.763 1.559 0.000) 1.735 2.484 ( 0.785 1.900 0.000) 2.056 2.499 ( 1.892 -3.219 0.000) 3.734 2.529 ( 3.411 -1.023 0.000) 3.561 2.542 ( 2.277 -2.329 0.000) 3.258 2.590 ( 1.364 0.959 0.000) 1.668 2.615 ( 0.957 0.492 0.000) 1.076 2.617 ( -1.475 2.018 0.000) 2.500 2.640 ( 5.994 1.375 0.000) 6.150 2.670 ( 0.481 1.374 0.000) 1.456 2.675 ( 1.952 1.795 0.000) 2.652 2.688 ( 4.405 -1.780 0.000) 4.751 2.722 ( -3.743 1.976 0.000) 4.233 2.724 ( -1.207 1.888 0.000) 2.241 2.763 ( -3.695 0.922 0.000) 3.809 2.782 ( 2.518 1.347 0.000) 2.856 2.820 ( -1.439 0.056 0.000) 1.440 2.820 ( 1.676 -2.205 0.000) 2.770 2.845 ( -0.643 1.670 0.000) 1.789 2.861 ( -1.857 -0.021 0.000) 1.858 2.893 ( -3.436 -0.686 0.000) 3.504 2.926 ( 1.182 2.540 0.000) 2.802 2.934 ( 2.523 -1.146 0.000) 2.771 2.991 ( -0.072 -0.975 0.000) 0.978 2.999 ( 0.220 -1.778 0.000) 1.791 3.020 ( 0.931 -0.167 0.000) 0.946 3.038 ( 1.304 -0.759 0.000) 1.509 3.039 ( 2.039 -1.482 0.000) 2.521 3.092 ( -6.330 -1.380 0.000) 6.478 3.109 ( 0.304 -2.577 0.000) 2.595 3.126 ( 0.587 0.116 0.000) 0.598 3.156 ( -3.498 1.050 0.000) 3.653 3.166 ( 0.360 -0.675 0.000) 0.765 3.219 ( -2.629 -2.232 0.000) 3.449 3.232 ( 2.930 -0.677 0.000) 3.008 3.299 ( -0.985 -1.822 0.000) 2.071 3.332 ( 1.255 0.808 0.000) 1.493 3.341 ( 3.006 1.698 0.000) 3.453 3.344 ( -0.033 0.174 0.000) 0.177 3.396 ( -5.703 -4.198 0.000) 7.081 3.413 ( -1.429 -0.902 0.000) 1.690 3.423 ( -1.268 -1.728 0.000) 2.143 3.444 ( -3.998 0.504 0.000) 4.030 3.521 ( 3.478 2.757 0.000) 4.439 3.550 ( 2.167 0.427 0.000) 2.209 3.551 ( 1.057 -0.136 0.000) 1.066 3.583 ( -1.574 1.383 0.000) 2.095 3.640 ( 0.964 -0.520 0.000) 1.095 3.647 ( -1.127 -1.819 0.000) 2.140 3.673 ( -1.947 -0.745 0.000) 2.084 3.674 ( -1.103 -4.124 0.000) 4.269 3.795 ( 2.220 1.716 0.000) 2.806 3.815 ( -0.048 1.884 0.000) 1.885 3.831 ( -0.997 1.166 0.000) 1.534 3.856 ( -2.641 1.930 0.000) 3.271 4.042 ( 0.885 0.061 0.000) 0.887 4.074 ( -1.728 -0.460 0.000) 1.788 4.097 ( -1.780 -0.475 0.000) 1.842 4.102 ( -1.325 -1.578 0.000) 2.060 4.602 ( -3.416 1.771 0.000) 3.848 4.603 ( -3.443 1.946 0.000) 3.955 4.619 ( -2.830 2.166 0.000) 3.564 4.629 ( -3.746 1.899 0.000) 4.200 4.721 ( -3.438 -1.682 0.000) 3.827 4.721 ( -3.479 -1.506 0.000) 3.791 4.744 ( -3.356 -1.703 0.000) 3.764 4.747 ( -3.622 -1.407 0.000) 3.886 5.336 ( 2.109 1.090 0.000) 2.374 5.347 ( 1.210 1.605 0.000) 2.010 5.374 ( 3.285 -0.375 0.000) 3.307 5.407 ( 0.027 -0.908 0.000) 0.908 5.515 ( 1.697 0.495 0.000) 1.768 5.516 ( 1.601 1.474 0.000) 2.176 5.567 ( 4.338 -1.257 0.000) 4.517 5.622 ( -1.045 -2.135 0.000) 2.377 6.241 ( 4.073 2.386 0.000) 4.721 6.262 ( 4.748 3.048 0.000) 5.642 6.291 ( 0.291 1.480 0.000) 1.508 6.333 ( -1.026 1.995 0.000) 2.244 6.389 ( 2.556 -2.058 0.000) 3.281 6.407 ( 1.129 -3.751 0.000) 3.918 6.429 ( 2.473 -3.256 0.000) 4.088 6.448 ( 0.587 -2.237 0.000) 2.312 7.459 ( 1.046 2.897 0.000) 3.080 7.471 ( -0.414 3.628 0.000) 3.652 7.617 ( 3.508 -2.674 0.000) 4.411 7.668 ( -1.102 -3.087 0.000) 3.278 7.775 ( 1.955 1.857 0.000) 2.696 7.792 ( -1.054 -0.556 0.000) 1.191 7.794 ( -0.066 -1.420 0.000) 1.422 7.810 ( -2.311 -1.160 0.000) 2.585 8.069 ( 0.841 2.727 0.000) 2.854 8.074 ( 1.939 5.975 0.000) 6.281 8.115 ( 1.037 7.304 0.000) 7.377 8.131 ( 0.891 5.784 0.000) 5.852 8.462 ( 0.912 -4.127 0.000) 4.226 8.506 ( -3.541 -5.676 0.000) 6.690 8.596 ( -0.434 -5.418 0.000) 5.435 8.596 ( -1.588 -4.321 0.000) 4.604 8.783 ( 2.303 6.875 0.000) 7.250 8.875 ( -6.465 4.012 0.000) 7.609 8.958 ( 0.296 0.148 0.000) 0.331 8.984 ( -1.254 -1.160 0.000) 1.708 9.301 ( -0.874 -0.035 0.000) 0.874 9.354 ( -5.639 -0.229 0.000) 5.644 9.365 ( -2.290 -1.864 0.000) 2.953 9.370 ( -2.709 -0.601 0.000) 2.774 13.291 ( 1.213 -0.676 0.000) 1.389 13.312 ( 2.673 -1.232 0.000) 2.944 13.326 ( -1.869 0.207 0.000) 1.880 13.374 ( -2.198 -0.201 0.000) 2.207 13.382 ( 1.262 0.989 0.000) 1.603 13.419 ( 5.235 -0.732 0.000) 5.286 13.428 ( -0.520 -0.635 0.000) 0.820 13.552 ( -5.230 -3.144 0.000) 6.102 13.754 ( 4.056 5.485 0.000) 6.822 13.757 ( 3.481 3.342 0.000) 4.826 13.836 ( 2.894 1.502 0.000) 3.260 13.883 ( -1.269 2.995 0.000) 3.253 14.295 ( 5.893 1.148 0.000) 6.003 14.347 ( 2.887 -2.123 0.000) 3.583 14.368 ( 10.211 -2.480 0.000) 10.508 14.571 ( -7.840 -6.929 0.000) 10.463 15.084 ( 4.616 1.304 0.000) 4.797 15.124 ( 0.634 1.928 0.000) 2.030 15.165 ( -3.825 1.882 0.000) 4.263 15.167 ( 3.788 -1.305 0.000) 4.006 15.215 ( -7.515 1.309 0.000) 7.628 15.251 ( -1.486 -2.309 0.000) 2.745 15.266 ( -4.608 -1.799 0.000) 4.947 15.286 ( -5.283 -1.233 0.000) 5.425 ======================= Grid point 14 (9/24) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 -12.925 0.000) 12.925 0.627 ( 0.000 12.925 0.000) 12.925 0.685 ( 0.000 -14.928 0.000) 14.928 0.685 ( 0.000 14.928 0.000) 14.928 0.883 ( 0.000 -2.458 0.000) 2.458 0.883 ( 0.000 2.458 0.000) 2.458 0.897 ( 0.000 -4.550 0.000) 4.550 0.897 ( 0.000 4.550 0.000) 4.550 1.029 ( 0.000 -6.937 0.000) 6.937 1.029 ( 0.000 6.937 0.000) 6.937 1.134 ( 0.000 -5.015 0.000) 5.015 1.134 ( 0.000 5.015 0.000) 5.015 1.183 ( 0.000 -3.221 0.000) 3.221 1.183 ( 0.000 3.221 0.000) 3.221 1.310 ( 0.000 -2.199 0.000) 2.199 1.310 ( 0.000 2.199 0.000) 2.199 1.321 ( 0.000 -5.825 0.000) 5.825 1.321 ( 0.000 5.825 0.000) 5.825 1.438 ( 0.000 -2.628 0.000) 2.628 1.438 ( 0.000 2.628 0.000) 2.628 1.452 ( 0.000 -1.933 0.000) 1.933 1.452 ( 0.000 1.933 0.000) 1.933 1.529 ( 0.000 -3.144 0.000) 3.144 1.529 ( 0.000 3.144 0.000) 3.144 1.561 ( 0.000 -7.379 0.000) 7.379 1.561 ( 0.000 7.379 0.000) 7.379 1.707 ( 0.000 -1.680 0.000) 1.680 1.707 ( 0.000 1.680 0.000) 1.680 1.766 ( 0.000 -4.033 0.000) 4.033 1.766 ( 0.000 4.033 0.000) 4.033 1.844 ( 0.000 -2.849 0.000) 2.849 1.844 ( 0.000 2.849 0.000) 2.849 1.856 ( 0.000 -2.971 0.000) 2.971 1.856 ( 0.000 2.971 0.000) 2.971 1.898 ( 0.000 -2.329 0.000) 2.329 1.898 ( 0.000 2.329 0.000) 2.329 1.937 ( 0.000 -4.167 0.000) 4.167 1.937 ( 0.000 4.167 0.000) 4.167 1.963 ( 0.000 -0.566 0.000) 0.566 1.963 ( 0.000 0.566 0.000) 0.566 2.007 ( 0.000 -2.085 0.000) 2.085 2.007 ( 0.000 2.085 0.000) 2.085 2.040 ( 0.000 -2.629 0.000) 2.629 2.040 ( 0.000 2.629 0.000) 2.629 2.052 ( 0.000 -1.344 0.000) 1.344 2.052 ( 0.000 1.344 0.000) 1.344 2.132 ( 0.000 -2.403 0.000) 2.403 2.132 ( 0.000 2.403 0.000) 2.403 2.142 ( 0.000 -2.517 0.000) 2.517 2.142 ( 0.000 2.517 0.000) 2.517 2.197 ( 0.000 -6.506 0.000) 6.506 2.197 ( 0.000 6.506 0.000) 6.506 2.210 ( 0.000 -5.931 0.000) 5.931 2.210 ( 0.000 5.931 0.000) 5.931 2.235 ( 0.000 -2.016 0.000) 2.016 2.235 ( 0.000 2.016 0.000) 2.016 2.287 ( 0.000 -0.281 0.000) 0.281 2.287 ( 0.000 0.281 0.000) 0.281 2.376 ( 0.000 -1.186 0.000) 1.186 2.376 ( 0.000 1.186 0.000) 1.186 2.498 ( 0.000 -0.851 0.000) 0.851 2.498 ( 0.000 0.851 0.000) 0.851 2.507 ( 0.000 -2.676 0.000) 2.676 2.507 ( 0.000 2.676 0.000) 2.676 2.583 ( 0.000 -1.994 0.000) 1.994 2.583 ( 0.000 1.994 0.000) 1.994 2.587 ( 0.000 -2.289 0.000) 2.289 2.587 ( 0.000 2.289 0.000) 2.289 2.623 ( 0.000 -6.175 0.000) 6.175 2.623 ( 0.000 6.175 0.000) 6.175 2.730 ( 0.000 -6.540 0.000) 6.540 2.730 ( 0.000 6.540 0.000) 6.540 2.787 ( 0.000 -5.165 0.000) 5.165 2.787 ( 0.000 5.165 0.000) 5.165 2.792 ( 0.000 -1.825 0.000) 1.825 2.792 ( 0.000 1.825 0.000) 1.825 2.809 ( 0.000 -1.245 0.000) 1.245 2.809 ( 0.000 1.245 0.000) 1.245 2.864 ( 0.000 -0.014 0.000) 0.014 2.864 ( 0.000 0.014 0.000) 0.014 2.906 ( 0.000 -1.062 0.000) 1.062 2.906 ( 0.000 1.062 0.000) 1.062 2.934 ( 0.000 -1.677 0.000) 1.677 2.934 ( 0.000 1.677 0.000) 1.677 2.947 ( 0.000 -0.938 0.000) 0.938 2.947 ( 0.000 0.938 0.000) 0.938 3.009 ( 0.000 -0.140 0.000) 0.140 3.009 ( 0.000 0.140 0.000) 0.140 3.072 ( 0.000 -0.176 0.000) 0.176 3.072 ( 0.000 0.176 0.000) 0.176 3.120 ( 0.000 -1.155 0.000) 1.155 3.120 ( 0.000 1.155 0.000) 1.155 3.165 ( 0.000 -6.124 0.000) 6.124 3.165 ( 0.000 6.124 0.000) 6.124 3.239 ( 0.000 -2.703 0.000) 2.703 3.239 ( 0.000 2.703 0.000) 2.703 3.277 ( 0.000 -2.063 0.000) 2.063 3.277 ( 0.000 2.063 0.000) 2.063 3.325 ( 0.000 -4.721 0.000) 4.721 3.325 ( 0.000 4.721 0.000) 4.721 3.393 ( 0.000 -2.674 0.000) 2.674 3.393 ( 0.000 2.674 0.000) 2.674 3.506 ( 0.000 -3.283 0.000) 3.283 3.506 ( 0.000 3.283 0.000) 3.283 3.507 ( 0.000 -0.644 0.000) 0.644 3.507 ( 0.000 0.644 0.000) 0.644 3.590 ( 0.000 -2.436 0.000) 2.436 3.590 ( 0.000 2.436 0.000) 2.436 3.663 ( 0.000 -4.137 0.000) 4.137 3.663 ( 0.000 4.137 0.000) 4.137 3.749 ( 0.000 -3.347 0.000) 3.347 3.749 ( 0.000 3.347 0.000) 3.347 3.858 ( 0.000 -2.875 0.000) 2.875 3.858 ( 0.000 2.875 0.000) 2.875 3.938 ( 0.000 -1.936 0.000) 1.936 3.938 ( 0.000 1.936 0.000) 1.936 4.173 ( 0.000 -3.258 0.000) 3.258 4.173 ( 0.000 3.258 0.000) 3.258 4.360 ( 0.000 -2.436 0.000) 2.436 4.360 ( 0.000 2.436 0.000) 2.436 4.993 ( 0.000 -0.591 0.000) 0.591 4.993 ( 0.000 0.591 0.000) 0.591 5.026 ( 0.000 -3.898 0.000) 3.898 5.026 ( 0.000 3.898 0.000) 3.898 5.047 ( 0.000 -0.983 0.000) 0.983 5.047 ( 0.000 0.983 0.000) 0.983 5.062 ( 0.000 -3.667 0.000) 3.667 5.062 ( 0.000 3.667 0.000) 3.667 5.135 ( 0.000 -2.512 0.000) 2.512 5.135 ( 0.000 2.512 0.000) 2.512 5.190 ( 0.000 -1.147 0.000) 1.147 5.190 ( 0.000 1.147 0.000) 1.147 5.234 ( 0.000 -2.473 0.000) 2.473 5.234 ( 0.000 2.473 0.000) 2.473 5.358 ( 0.000 -2.618 0.000) 2.618 5.358 ( 0.000 2.618 0.000) 2.618 6.096 ( 0.000 -1.682 0.000) 1.682 6.096 ( 0.000 1.682 0.000) 1.682 6.158 ( 0.000 -3.606 0.000) 3.606 6.158 ( 0.000 3.606 0.000) 3.606 6.182 ( 0.000 -4.515 0.000) 4.515 6.182 ( 0.000 4.515 0.000) 4.515 6.280 ( 0.000 -2.389 0.000) 2.389 6.280 ( 0.000 2.389 0.000) 2.389 7.345 ( 0.000 -1.943 0.000) 1.943 7.345 ( 0.000 1.943 0.000) 1.943 7.631 ( 0.000 -1.279 0.000) 1.279 7.631 ( 0.000 1.279 0.000) 1.279 7.657 ( 0.000 -6.985 0.000) 6.985 7.657 ( 0.000 6.985 0.000) 6.985 7.715 ( 0.000 -2.593 0.000) 2.593 7.715 ( 0.000 2.593 0.000) 2.593 8.041 ( 0.000 -1.972 0.000) 1.972 8.041 ( 0.000 1.972 0.000) 1.972 8.112 ( 0.000 -0.496 0.000) 0.496 8.112 ( 0.000 0.496 0.000) 0.496 8.574 ( 0.000 -3.858 0.000) 3.858 8.574 ( 0.000 3.858 0.000) 3.858 8.754 ( 0.000 -10.649 0.000) 10.649 8.754 ( 0.000 10.649 0.000) 10.649 8.848 ( 0.000 -4.143 0.000) 4.143 8.848 ( 0.000 4.143 0.000) 4.143 9.351 ( 0.000 -8.864 0.000) 8.864 9.351 ( 0.000 8.864 0.000) 8.864 9.589 ( 0.000 -0.566 0.000) 0.566 9.589 ( 0.000 0.566 0.000) 0.566 9.663 ( 0.000 -4.929 0.000) 4.929 9.663 ( 0.000 4.929 0.000) 4.929 13.244 ( 0.000 -3.475 0.000) 3.475 13.244 ( 0.000 3.475 0.000) 3.475 13.345 ( 0.000 -2.469 0.000) 2.469 13.345 ( 0.000 2.469 0.000) 2.469 13.359 ( 0.000 -1.941 0.000) 1.941 13.359 ( 0.000 1.941 0.000) 1.941 13.456 ( 0.000 -2.790 0.000) 2.790 13.456 ( 0.000 2.790 0.000) 2.790 13.471 ( 0.000 -4.214 0.000) 4.214 13.471 ( 0.000 4.214 0.000) 4.214 13.499 ( 0.000 -3.333 0.000) 3.333 13.499 ( 0.000 3.333 0.000) 3.333 13.855 ( 0.000 -8.541 0.000) 8.541 13.855 ( 0.000 8.541 0.000) 8.541 14.519 ( 0.000 -11.518 0.000) 11.518 14.519 ( 0.000 11.518 0.000) 11.518 14.991 ( 0.000 -1.682 0.000) 1.682 14.991 ( 0.000 1.682 0.000) 1.682 15.314 ( 0.000 -7.469 0.000) 7.469 15.314 ( 0.000 7.469 0.000) 7.469 15.540 ( 0.000 -0.913 0.000) 0.913 15.540 ( 0.000 0.913 0.000) 0.913 15.651 ( 0.000 -1.872 0.000) 1.872 15.651 ( 0.000 1.872 0.000) 1.872 ======================= Grid point 16 (10/24) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 8.003 -11.677 0.000) 14.157 0.720 ( 8.003 11.677 0.000) 14.157 0.732 ( 5.033 -10.895 0.000) 12.001 0.732 ( 5.033 10.895 0.000) 12.001 0.898 ( 2.253 -4.900 0.000) 5.393 0.898 ( 2.253 4.900 0.000) 5.393 0.984 ( 6.362 -4.357 0.000) 7.711 0.984 ( 6.362 4.357 0.000) 7.711 1.142 ( 8.285 -5.686 0.000) 10.049 1.142 ( 8.285 5.686 0.000) 10.049 1.178 ( 3.172 -1.530 0.000) 3.522 1.178 ( 3.172 1.530 0.000) 3.522 1.252 ( 5.150 -7.438 0.000) 9.047 1.252 ( 5.150 7.438 0.000) 9.047 1.318 ( 0.044 -5.807 0.000) 5.807 1.318 ( 0.044 5.807 0.000) 5.807 1.350 ( 4.316 -3.811 0.000) 5.758 1.350 ( 4.316 3.811 0.000) 5.758 1.456 ( 1.150 -5.463 0.000) 5.583 1.456 ( 1.150 5.463 0.000) 5.583 1.483 ( 2.936 -4.226 0.000) 5.146 1.483 ( 2.936 4.226 0.000) 5.146 1.551 ( 1.644 -4.966 0.000) 5.231 1.551 ( 1.644 4.966 0.000) 5.231 1.590 ( 2.185 -3.708 0.000) 4.304 1.590 ( 2.185 3.708 0.000) 4.304 1.714 ( 1.341 -4.941 0.000) 5.120 1.714 ( 1.341 4.941 0.000) 5.120 1.791 ( 0.977 -1.320 0.000) 1.642 1.791 ( 0.977 1.320 0.000) 1.642 1.838 ( -1.859 -4.138 0.000) 4.536 1.838 ( -1.859 4.138 0.000) 4.536 1.845 ( -1.194 -2.974 0.000) 3.204 1.845 ( -1.194 2.974 0.000) 3.204 1.869 ( 1.630 -1.811 0.000) 2.436 1.869 ( 1.630 1.811 0.000) 2.436 1.929 ( -2.234 -1.814 0.000) 2.878 1.929 ( -2.234 1.814 0.000) 2.878 1.987 ( -2.451 -4.180 0.000) 4.846 1.987 ( -2.451 4.180 0.000) 4.846 2.010 ( -0.425 -3.164 0.000) 3.192 2.010 ( -0.425 3.164 0.000) 3.192 2.054 ( 0.012 -4.106 0.000) 4.106 2.054 ( 0.012 4.106 0.000) 4.106 2.067 ( 3.031 -2.681 0.000) 4.046 2.067 ( 3.031 2.681 0.000) 4.046 2.078 ( 0.152 -3.232 0.000) 3.236 2.078 ( 0.152 3.232 0.000) 3.236 2.147 ( 1.083 -1.781 0.000) 2.084 2.147 ( 1.083 1.781 0.000) 2.084 2.174 ( -2.012 -3.540 0.000) 4.072 2.174 ( -2.012 3.540 0.000) 4.072 2.229 ( 3.070 -4.953 0.000) 5.827 2.229 ( 3.070 4.953 0.000) 5.827 2.266 ( 2.343 -4.142 0.000) 4.759 2.266 ( 2.343 4.142 0.000) 4.759 2.331 ( -3.344 -1.494 0.000) 3.663 2.331 ( -3.344 1.494 0.000) 3.663 2.364 ( 3.437 -1.737 0.000) 3.851 2.364 ( 3.437 1.737 0.000) 3.851 2.462 ( -1.806 -0.336 0.000) 1.837 2.462 ( -1.806 0.336 0.000) 1.837 2.484 ( -1.497 -2.149 0.000) 2.619 2.484 ( -1.497 2.149 0.000) 2.619 2.543 ( -3.518 -4.483 0.000) 5.698 2.543 ( -3.518 4.483 0.000) 5.698 2.597 ( -0.318 -1.747 0.000) 1.776 2.597 ( -0.318 1.747 0.000) 1.776 2.642 ( 1.274 -5.171 0.000) 5.326 2.642 ( 1.274 5.171 0.000) 5.326 2.669 ( -4.252 -5.475 0.000) 6.932 2.669 ( -4.252 5.475 0.000) 6.932 2.730 ( -3.850 -0.789 0.000) 3.930 2.730 ( -3.850 0.789 0.000) 3.930 2.785 ( 0.129 -0.347 0.000) 0.370 2.785 ( 0.129 0.347 0.000) 0.370 2.806 ( 0.012 -6.414 0.000) 6.415 2.806 ( 0.012 6.414 0.000) 6.415 2.872 ( 0.736 -0.518 0.000) 0.900 2.872 ( 0.736 0.518 0.000) 0.900 2.892 ( -2.564 -2.684 0.000) 3.712 2.892 ( -2.564 2.684 0.000) 3.712 2.939 ( -0.987 -0.975 0.000) 1.388 2.939 ( -0.987 0.975 0.000) 1.388 2.967 ( 2.644 -0.354 0.000) 2.668 2.967 ( 2.644 0.354 0.000) 2.668 2.984 ( -1.310 -2.507 0.000) 2.828 2.984 ( -1.310 2.507 0.000) 2.828 3.120 ( -1.019 -0.499 0.000) 1.135 3.120 ( -1.019 0.499 0.000) 1.135 3.134 ( 1.254 -2.738 0.000) 3.011 3.134 ( 1.254 2.738 0.000) 3.011 3.146 ( 1.935 -1.949 0.000) 2.746 3.146 ( 1.935 1.949 0.000) 2.746 3.242 ( -0.342 -4.237 0.000) 4.251 3.242 ( -0.342 4.237 0.000) 4.251 3.270 ( 0.520 -3.966 0.000) 4.000 3.270 ( 0.520 3.966 0.000) 4.000 3.322 ( 0.148 -3.755 0.000) 3.758 3.322 ( 0.148 3.755 0.000) 3.758 3.412 ( 1.588 -1.721 0.000) 2.342 3.412 ( 1.588 1.721 0.000) 2.342 3.509 ( -0.477 -4.284 0.000) 4.310 3.509 ( -0.477 4.284 0.000) 4.310 3.517 ( 0.871 -3.206 0.000) 3.322 3.517 ( 0.871 3.206 0.000) 3.322 3.585 ( -0.358 -2.164 0.000) 2.194 3.585 ( -0.358 2.164 0.000) 2.194 3.675 ( 0.467 -3.998 0.000) 4.025 3.675 ( 0.467 3.998 0.000) 4.025 3.743 ( -1.834 -3.255 0.000) 3.736 3.743 ( -1.834 3.255 0.000) 3.736 3.831 ( -1.941 -3.019 0.000) 3.589 3.831 ( -1.941 3.019 0.000) 3.589 3.892 ( -2.753 -3.745 0.000) 4.648 3.892 ( -2.753 3.745 0.000) 4.648 4.152 ( -1.924 -2.991 0.000) 3.556 4.152 ( -1.924 2.991 0.000) 3.556 4.291 ( -5.478 -1.313 0.000) 5.633 4.291 ( -5.478 1.313 0.000) 5.633 4.942 ( -5.140 -1.180 0.000) 5.273 4.942 ( -5.140 1.180 0.000) 5.273 4.955 ( -6.470 -3.277 0.000) 7.253 4.955 ( -6.470 3.277 0.000) 7.253 4.962 ( -6.991 -1.005 0.000) 7.062 4.962 ( -6.991 1.005 0.000) 7.062 4.993 ( -6.298 -3.443 0.000) 7.178 4.993 ( -6.298 3.443 0.000) 7.178 5.170 ( 3.681 -0.742 0.000) 3.755 5.170 ( 3.681 0.742 0.000) 3.755 5.245 ( 4.361 -3.261 0.000) 5.446 5.245 ( 4.361 3.261 0.000) 5.446 5.304 ( 5.741 -1.411 0.000) 5.912 5.304 ( 5.741 1.411 0.000) 5.912 5.425 ( 5.258 -4.530 0.000) 6.940 5.425 ( 5.258 4.530 0.000) 6.940 6.147 ( 4.541 -1.762 0.000) 4.871 6.147 ( 4.541 1.762 0.000) 4.871 6.175 ( 1.706 -3.739 0.000) 4.110 6.175 ( 1.706 3.739 0.000) 4.110 6.198 ( 1.718 -4.579 0.000) 4.891 6.198 ( 1.718 4.579 0.000) 4.891 6.298 ( 1.778 -3.364 0.000) 3.805 6.298 ( 1.778 3.364 0.000) 3.805 7.388 ( 3.625 -2.129 0.000) 4.204 7.388 ( 3.625 2.129 0.000) 4.204 7.588 ( -0.812 -3.685 0.000) 3.773 7.588 ( -0.812 3.685 0.000) 3.773 7.718 ( 4.844 -6.910 0.000) 8.439 7.718 ( 4.844 6.910 0.000) 8.439 7.822 ( 3.581 -2.796 0.000) 4.543 7.822 ( 3.581 2.796 0.000) 4.543 8.019 ( 0.955 -3.376 0.000) 3.509 8.019 ( 0.955 3.376 0.000) 3.509 8.086 ( -1.848 -1.025 0.000) 2.113 8.086 ( -1.848 1.025 0.000) 2.113 8.563 ( -1.385 -4.803 0.000) 4.999 8.563 ( -1.385 4.803 0.000) 4.999 8.686 ( -5.131 -8.241 0.000) 9.708 8.686 ( -5.131 8.241 0.000) 9.708 8.878 ( 1.754 -5.883 0.000) 6.139 8.878 ( 1.754 5.883 0.000) 6.139 9.249 ( -8.513 -6.377 0.000) 10.637 9.249 ( -8.513 6.377 0.000) 10.637 9.530 ( -5.033 -0.849 0.000) 5.104 9.530 ( -5.033 0.849 0.000) 5.104 9.612 ( -4.547 -2.958 0.000) 5.425 9.612 ( -4.547 2.958 0.000) 5.425 13.251 ( 0.019 -1.753 0.000) 1.753 13.251 ( 0.019 1.753 0.000) 1.753 13.332 ( 1.068 -4.736 0.000) 4.855 13.332 ( 1.068 4.736 0.000) 4.855 13.383 ( 2.284 -3.269 0.000) 3.987 13.383 ( 2.284 3.269 0.000) 3.987 13.474 ( -0.391 -5.051 0.000) 5.066 13.474 ( -0.391 5.051 0.000) 5.066 13.557 ( 5.904 -5.284 0.000) 7.923 13.557 ( 5.904 5.284 0.000) 7.923 13.583 ( 7.692 -5.275 0.000) 9.327 13.583 ( 7.692 5.275 0.000) 9.327 13.953 ( 8.508 -5.365 0.000) 10.058 13.953 ( 8.508 5.365 0.000) 10.058 14.474 ( -3.239 -13.342 0.000) 13.730 14.474 ( -3.239 13.342 0.000) 13.730 15.005 ( 1.319 -1.757 0.000) 2.197 15.005 ( 1.319 1.757 0.000) 2.197 15.291 ( -2.109 -6.572 0.000) 6.903 15.291 ( -2.109 6.572 0.000) 6.903 15.472 ( -5.745 -1.787 0.000) 6.017 15.472 ( -5.745 1.787 0.000) 6.017 15.580 ( -6.182 -1.155 0.000) 6.289 15.580 ( -6.182 1.155 0.000) 6.289 ======================= Grid point 18 (11/24) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 9.242 -6.788 0.000) 11.467 0.892 ( 9.242 6.788 0.000) 11.467 0.928 ( 10.575 -8.845 0.000) 13.787 0.928 ( 10.575 8.845 0.000) 13.787 0.985 ( 6.122 -4.150 0.000) 7.396 0.985 ( 6.122 4.150 0.000) 7.396 1.121 ( 6.229 -4.039 0.000) 7.424 1.121 ( 6.229 4.039 0.000) 7.424 1.258 ( 3.758 -1.419 0.000) 4.017 1.258 ( 3.758 1.419 0.000) 4.017 1.275 ( 1.693 -0.548 0.000) 1.779 1.275 ( 1.693 0.548 0.000) 1.779 1.312 ( 1.496 -3.994 0.000) 4.265 1.312 ( 1.496 3.994 0.000) 4.265 1.347 ( 3.676 -4.667 0.000) 5.941 1.347 ( 3.676 4.667 0.000) 5.941 1.470 ( 3.058 -3.238 0.000) 4.454 1.470 ( 3.058 3.238 0.000) 4.454 1.474 ( 0.242 -3.131 0.000) 3.141 1.474 ( 0.242 3.131 0.000) 3.141 1.560 ( -1.210 -0.302 0.000) 1.247 1.560 ( -1.210 0.302 0.000) 1.247 1.564 ( 4.713 -4.881 0.000) 6.785 1.564 ( 4.713 4.881 0.000) 6.785 1.621 ( -0.408 -3.205 0.000) 3.231 1.621 ( -0.408 3.205 0.000) 3.231 1.748 ( -0.040 -8.889 0.000) 8.889 1.748 ( -0.040 8.889 0.000) 8.889 1.762 ( -2.569 -2.475 0.000) 3.568 1.762 ( -2.569 2.475 0.000) 3.568 1.824 ( 1.151 -2.262 0.000) 2.537 1.824 ( 1.151 2.262 0.000) 2.537 1.829 ( 0.295 -2.645 0.000) 2.661 1.829 ( 0.295 2.645 0.000) 2.661 1.885 ( -0.390 -4.846 0.000) 4.861 1.885 ( -0.390 4.846 0.000) 4.861 1.899 ( -1.728 -7.046 0.000) 7.255 1.899 ( -1.728 7.046 0.000) 7.255 1.940 ( 1.733 -1.313 0.000) 2.174 1.940 ( 1.733 1.313 0.000) 2.174 2.001 ( 0.644 -0.355 0.000) 0.736 2.001 ( 0.644 0.355 0.000) 0.736 2.012 ( -2.399 -5.393 0.000) 5.903 2.012 ( -2.399 5.393 0.000) 5.903 2.108 ( 0.426 -1.542 0.000) 1.600 2.108 ( 0.426 1.542 0.000) 1.600 2.111 ( -0.978 -1.729 0.000) 1.986 2.111 ( -0.978 1.729 0.000) 1.986 2.162 ( 0.136 -1.803 0.000) 1.808 2.162 ( 0.136 1.803 0.000) 1.808 2.173 ( 0.690 -2.863 0.000) 2.945 2.173 ( 0.690 2.863 0.000) 2.945 2.296 ( 0.777 -3.708 0.000) 3.788 2.296 ( 0.777 3.708 0.000) 3.788 2.299 ( -1.317 -4.311 0.000) 4.508 2.299 ( -1.317 4.311 0.000) 4.508 2.315 ( 3.774 -1.877 0.000) 4.215 2.315 ( 3.774 1.877 0.000) 4.215 2.371 ( 1.246 -3.141 0.000) 3.379 2.371 ( 1.246 3.141 0.000) 3.379 2.438 ( -2.306 -3.245 0.000) 3.981 2.438 ( -2.306 3.245 0.000) 3.981 2.443 ( -3.358 -3.687 0.000) 4.987 2.443 ( -3.358 3.687 0.000) 4.987 2.532 ( 4.690 -2.315 0.000) 5.230 2.532 ( 4.690 2.315 0.000) 5.230 2.556 ( -1.216 -4.170 0.000) 4.344 2.556 ( -1.216 4.170 0.000) 4.344 2.620 ( -1.056 -1.365 0.000) 1.726 2.620 ( -1.056 1.365 0.000) 1.726 2.631 ( -2.348 -1.905 0.000) 3.023 2.631 ( -2.348 1.905 0.000) 3.023 2.698 ( 1.608 -4.601 0.000) 4.874 2.698 ( 1.608 4.601 0.000) 4.874 2.792 ( -1.800 -2.150 0.000) 2.804 2.792 ( -1.800 2.150 0.000) 2.804 2.795 ( 0.669 -1.971 0.000) 2.081 2.795 ( 0.669 1.971 0.000) 2.081 2.858 ( 1.343 -4.438 0.000) 4.637 2.858 ( 1.343 4.438 0.000) 4.637 2.864 ( -2.162 -1.415 0.000) 2.584 2.864 ( -2.162 1.415 0.000) 2.584 2.931 ( 0.272 -2.622 0.000) 2.636 2.931 ( 0.272 2.622 0.000) 2.636 2.958 ( -0.303 -4.262 0.000) 4.273 2.958 ( -0.303 4.262 0.000) 4.273 3.009 ( 0.907 -0.672 0.000) 1.129 3.009 ( 0.907 0.672 0.000) 1.129 3.061 ( -2.312 -3.503 0.000) 4.197 3.061 ( -2.312 3.503 0.000) 4.197 3.145 ( -0.870 -2.554 0.000) 2.698 3.145 ( -0.870 2.554 0.000) 2.698 3.207 ( 2.043 -2.429 0.000) 3.174 3.207 ( 2.043 2.429 0.000) 3.174 3.228 ( -1.200 -1.224 0.000) 1.714 3.228 ( -1.200 1.224 0.000) 1.714 3.299 ( 1.826 -4.338 0.000) 4.707 3.299 ( 1.826 4.338 0.000) 4.707 3.322 ( -0.635 -0.670 0.000) 0.923 3.322 ( -0.635 0.670 0.000) 0.923 3.446 ( 0.882 -1.999 0.000) 2.185 3.446 ( 0.882 1.999 0.000) 2.185 3.457 ( -4.196 -4.088 0.000) 5.858 3.457 ( -4.196 4.088 0.000) 5.858 3.544 ( 1.699 -5.317 0.000) 5.581 3.544 ( 1.699 5.317 0.000) 5.581 3.586 ( 0.457 -1.515 0.000) 1.582 3.586 ( 0.457 1.515 0.000) 1.582 3.652 ( -5.075 -1.659 0.000) 5.340 3.652 ( -5.075 1.659 0.000) 5.340 3.663 ( -1.532 -3.570 0.000) 3.885 3.663 ( -1.532 3.570 0.000) 3.885 3.810 ( 0.380 -2.779 0.000) 2.804 3.810 ( 0.380 2.779 0.000) 2.804 3.867 ( -0.179 -2.605 0.000) 2.611 3.867 ( -0.179 2.605 0.000) 2.611 4.102 ( -2.446 -2.520 0.000) 3.512 4.102 ( -2.446 2.520 0.000) 3.512 4.169 ( -5.420 -0.960 0.000) 5.504 4.169 ( -5.420 0.960 0.000) 5.504 4.784 ( -8.296 -1.600 0.000) 8.449 4.784 ( -8.296 1.600 0.000) 8.449 4.784 ( -8.535 -2.193 0.000) 8.813 4.784 ( -8.535 2.193 0.000) 8.813 4.810 ( -6.743 -1.973 0.000) 7.026 4.810 ( -6.743 1.973 0.000) 7.026 4.834 ( -7.537 -2.250 0.000) 7.866 4.834 ( -7.537 2.250 0.000) 7.866 5.273 ( 5.151 -0.212 0.000) 5.156 5.273 ( 5.151 0.212 0.000) 5.156 5.335 ( 3.519 -2.449 0.000) 4.287 5.335 ( 3.519 2.449 0.000) 4.287 5.438 ( 6.000 -0.229 0.000) 6.004 5.438 ( 6.000 0.229 0.000) 6.004 5.526 ( 3.508 -4.459 0.000) 5.673 5.526 ( 3.508 4.459 0.000) 5.673 6.234 ( 3.725 -3.781 0.000) 5.308 6.234 ( 3.725 3.781 0.000) 5.308 6.259 ( 3.886 -4.081 0.000) 5.635 6.259 ( 3.886 4.081 0.000) 5.635 6.263 ( 5.362 -2.174 0.000) 5.786 6.263 ( 5.362 2.174 0.000) 5.786 6.350 ( 2.728 -3.370 0.000) 4.335 6.350 ( 2.728 3.370 0.000) 4.335 7.474 ( 3.870 -2.874 0.000) 4.820 7.474 ( 3.870 2.874 0.000) 4.820 7.587 ( -0.149 -4.857 0.000) 4.859 7.587 ( -0.149 4.857 0.000) 4.859 7.803 ( 1.851 -4.473 0.000) 4.841 7.803 ( 1.851 4.473 0.000) 4.841 7.806 ( -2.053 -1.136 0.000) 2.346 7.806 ( -2.053 1.136 0.000) 2.346 8.076 ( 1.894 -1.186 0.000) 2.235 8.076 ( 1.894 1.186 0.000) 2.235 8.122 ( 5.683 -4.402 0.000) 7.188 8.122 ( 5.683 4.402 0.000) 7.188 8.515 ( -2.754 -1.629 0.000) 3.199 8.515 ( -2.754 1.629 0.000) 3.199 8.569 ( -5.288 -6.113 0.000) 8.083 8.569 ( -5.288 6.113 0.000) 8.083 8.906 ( 0.841 -6.406 0.000) 6.461 8.906 ( 0.841 6.406 0.000) 6.461 9.057 ( -8.073 -1.931 0.000) 8.301 9.057 ( -8.073 1.931 0.000) 8.301 9.406 ( -5.797 -2.136 0.000) 6.178 9.406 ( -5.797 2.136 0.000) 6.178 9.486 ( -6.772 -1.178 0.000) 6.873 9.486 ( -6.772 1.178 0.000) 6.873 13.256 ( 0.900 -0.415 0.000) 0.991 13.256 ( 0.900 0.415 0.000) 0.991 13.374 ( 2.052 -4.047 0.000) 4.538 13.374 ( 2.052 4.047 0.000) 4.538 13.391 ( -1.764 -1.904 0.000) 2.595 13.391 ( -1.764 1.904 0.000) 2.595 13.482 ( 0.366 -7.374 0.000) 7.383 13.482 ( 0.366 7.374 0.000) 7.383 13.702 ( 7.608 -3.866 0.000) 8.534 13.702 ( 7.608 3.866 0.000) 8.534 13.744 ( 7.111 -6.964 0.000) 9.953 13.744 ( 7.111 6.964 0.000) 9.953 14.159 ( 9.543 -3.504 0.000) 10.166 14.159 ( 9.543 3.504 0.000) 10.166 14.423 ( -1.348 -13.594 0.000) 13.661 14.423 ( -1.348 13.594 0.000) 13.661 15.046 ( 2.584 -1.928 0.000) 3.224 15.046 ( 2.584 1.928 0.000) 3.224 15.234 ( -2.874 -4.592 0.000) 5.417 15.234 ( -2.874 4.592 0.000) 5.417 15.332 ( -6.670 -2.524 0.000) 7.131 15.332 ( -6.670 2.524 0.000) 7.131 15.419 ( -8.271 -1.119 0.000) 8.347 15.419 ( -8.271 1.119 0.000) 8.347 ======================= Grid point 20 (12/24) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 8.487 -4.092 0.000) 9.422 1.089 ( 8.487 4.092 0.000) 9.422 1.105 ( 6.720 -4.703 0.000) 8.202 1.105 ( 6.720 4.703 0.000) 8.202 1.174 ( 7.895 -4.397 0.000) 9.037 1.174 ( 7.895 4.397 0.000) 9.037 1.207 ( -0.519 -5.339 0.000) 5.364 1.207 ( -0.519 5.339 0.000) 5.364 1.257 ( -1.067 -2.746 0.000) 2.946 1.257 ( -1.067 2.746 0.000) 2.946 1.314 ( 2.110 -2.890 0.000) 3.578 1.314 ( 2.110 2.890 0.000) 3.578 1.353 ( 2.589 -1.887 0.000) 3.203 1.353 ( 2.589 1.887 0.000) 3.203 1.374 ( -1.286 -2.417 0.000) 2.738 1.374 ( -1.286 2.417 0.000) 2.738 1.436 ( -6.262 -5.842 0.000) 8.564 1.436 ( -6.262 5.842 0.000) 8.564 1.461 ( -3.340 -4.770 0.000) 5.823 1.461 ( -3.340 4.770 0.000) 5.823 1.526 ( -0.111 -4.330 0.000) 4.332 1.526 ( -0.111 4.330 0.000) 4.332 1.540 ( -1.359 -2.919 0.000) 3.220 1.540 ( -1.359 2.919 0.000) 3.220 1.693 ( 4.261 -5.225 0.000) 6.742 1.693 ( 4.261 5.225 0.000) 6.742 1.719 ( -0.720 -4.450 0.000) 4.508 1.719 ( -0.720 4.450 0.000) 4.508 1.736 ( 0.033 -4.748 0.000) 4.749 1.736 ( 0.033 4.748 0.000) 4.749 1.809 ( -3.914 -4.743 0.000) 6.150 1.809 ( -3.914 4.743 0.000) 6.150 1.888 ( 1.729 -1.950 0.000) 2.606 1.888 ( 1.729 1.950 0.000) 2.606 1.892 ( 2.476 -3.159 0.000) 4.014 1.892 ( 2.476 3.159 0.000) 4.014 1.910 ( 3.028 -0.815 0.000) 3.136 1.910 ( 3.028 0.815 0.000) 3.136 1.944 ( -1.232 -3.430 0.000) 3.645 1.944 ( -1.232 3.430 0.000) 3.645 1.995 ( -1.595 -1.027 0.000) 1.898 1.995 ( -1.595 1.027 0.000) 1.898 2.005 ( 0.459 -2.632 0.000) 2.672 2.005 ( 0.459 2.632 0.000) 2.672 2.084 ( -0.379 -1.790 0.000) 1.830 2.084 ( -0.379 1.790 0.000) 1.830 2.095 ( -2.107 -0.603 0.000) 2.192 2.095 ( -2.107 0.603 0.000) 2.192 2.177 ( 2.212 -1.280 0.000) 2.556 2.177 ( 2.212 1.280 0.000) 2.556 2.185 ( 1.932 -3.278 0.000) 3.805 2.185 ( 1.932 3.278 0.000) 3.805 2.251 ( -2.559 -1.707 0.000) 3.077 2.251 ( -2.559 1.707 0.000) 3.077 2.269 ( -3.005 -4.036 0.000) 5.032 2.269 ( -3.005 4.036 0.000) 5.032 2.333 ( -1.759 -3.219 0.000) 3.668 2.333 ( -1.759 3.219 0.000) 3.668 2.344 ( -2.585 -1.560 0.000) 3.019 2.344 ( -2.585 1.560 0.000) 3.019 2.431 ( 1.115 -4.473 0.000) 4.610 2.431 ( 1.115 4.473 0.000) 4.610 2.443 ( 1.097 -3.626 0.000) 3.788 2.443 ( 1.097 3.626 0.000) 3.788 2.576 ( 1.188 -4.911 0.000) 5.052 2.576 ( 1.188 4.911 0.000) 5.052 2.580 ( -0.308 -3.231 0.000) 3.246 2.580 ( -0.308 3.231 0.000) 3.246 2.652 ( 3.831 -1.667 0.000) 4.178 2.652 ( 3.831 1.667 0.000) 4.178 2.657 ( 4.898 -1.784 0.000) 5.213 2.657 ( 4.898 1.784 0.000) 5.213 2.749 ( 1.755 -1.691 0.000) 2.437 2.749 ( 1.755 1.691 0.000) 2.437 2.770 ( -2.951 -0.300 0.000) 2.966 2.770 ( -2.951 0.300 0.000) 2.966 2.797 ( 2.742 -1.716 0.000) 3.235 2.797 ( 2.742 1.716 0.000) 3.235 2.830 ( -0.783 -1.668 0.000) 1.843 2.830 ( -0.783 1.668 0.000) 1.843 2.900 ( -1.877 -0.927 0.000) 2.093 2.900 ( -1.877 0.927 0.000) 2.093 2.902 ( -0.004 -5.153 0.000) 5.153 2.902 ( -0.004 5.153 0.000) 5.153 2.994 ( -0.707 -2.855 0.000) 2.941 2.994 ( -0.707 2.855 0.000) 2.941 3.013 ( 2.895 -0.789 0.000) 3.001 3.013 ( 2.895 0.789 0.000) 3.001 3.035 ( 0.600 -2.833 0.000) 2.896 3.035 ( 0.600 2.833 0.000) 2.896 3.103 ( -2.076 -2.806 0.000) 3.491 3.103 ( -2.076 2.806 0.000) 3.491 3.185 ( -2.350 -2.015 0.000) 3.096 3.185 ( -2.350 2.015 0.000) 3.096 3.203 ( -2.846 -1.946 0.000) 3.448 3.203 ( -2.846 1.946 0.000) 3.448 3.307 ( 0.382 -2.312 0.000) 2.343 3.307 ( 0.382 2.312 0.000) 2.343 3.326 ( -0.177 -0.990 0.000) 1.006 3.326 ( -0.177 0.990 0.000) 1.006 3.388 ( -0.530 -1.575 0.000) 1.662 3.388 ( -0.530 1.575 0.000) 1.662 3.424 ( -2.439 -1.979 0.000) 3.141 3.424 ( -2.439 1.979 0.000) 3.141 3.580 ( 1.104 -2.324 0.000) 2.572 3.580 ( 1.104 2.324 0.000) 2.572 3.592 ( -0.128 -2.915 0.000) 2.918 3.592 ( -0.128 2.915 0.000) 2.918 3.600 ( 0.514 -1.923 0.000) 1.991 3.600 ( 0.514 1.923 0.000) 1.991 3.628 ( -1.503 -2.270 0.000) 2.722 3.628 ( -1.503 2.270 0.000) 2.722 3.837 ( 1.682 -1.191 0.000) 2.061 3.837 ( 1.682 1.191 0.000) 2.061 3.862 ( -0.524 -1.555 0.000) 1.641 3.862 ( -0.524 1.555 0.000) 1.641 4.062 ( -0.969 -1.801 0.000) 2.045 4.062 ( -0.969 1.801 0.000) 2.045 4.078 ( -2.734 -0.843 0.000) 2.861 4.078 ( -2.734 0.843 0.000) 2.861 4.644 ( -3.678 -1.491 0.000) 3.969 4.644 ( -3.678 1.491 0.000) 3.969 4.646 ( -3.795 -1.204 0.000) 3.982 4.646 ( -3.795 1.204 0.000) 3.982 4.702 ( -2.719 -1.408 0.000) 3.062 4.702 ( -2.719 1.408 0.000) 3.062 4.710 ( -3.489 -1.421 0.000) 3.767 4.710 ( -3.489 1.421 0.000) 3.767 5.360 ( 2.711 -0.959 0.000) 2.876 5.360 ( 2.711 0.959 0.000) 2.876 5.381 ( 0.689 -1.471 0.000) 1.625 5.381 ( 0.689 1.471 0.000) 1.625 5.536 ( 3.016 -1.401 0.000) 3.325 5.536 ( 3.016 1.401 0.000) 3.325 5.565 ( 0.215 -2.903 0.000) 2.911 5.565 ( 0.215 2.903 0.000) 2.911 6.312 ( 2.953 -3.513 0.000) 4.589 6.312 ( 2.953 3.513 0.000) 4.589 6.336 ( 1.099 -2.551 0.000) 2.778 6.336 ( 1.099 2.551 0.000) 2.778 6.348 ( 3.800 -3.521 0.000) 5.180 6.348 ( 3.800 3.521 0.000) 5.180 6.389 ( 0.233 -2.924 0.000) 2.934 6.389 ( 0.233 2.924 0.000) 2.934 7.538 ( 2.076 -4.208 0.000) 4.692 7.538 ( 2.076 4.208 0.000) 4.692 7.570 ( -1.191 -5.232 0.000) 5.366 7.570 ( -1.191 5.232 0.000) 5.366 7.787 ( 0.104 -0.372 0.000) 0.387 7.787 ( 0.104 0.372 0.000) 0.387 7.801 ( -0.987 -0.497 0.000) 1.105 7.801 ( -0.987 0.497 0.000) 1.105 8.150 ( 3.668 -3.697 0.000) 5.208 8.150 ( 3.668 3.697 0.000) 5.208 8.191 ( 0.398 -2.693 0.000) 2.722 8.191 ( 0.398 2.693 0.000) 2.722 8.468 ( -1.113 -4.139 0.000) 4.286 8.468 ( -1.113 4.139 0.000) 4.286 8.482 ( -2.524 -5.342 0.000) 5.908 8.482 ( -2.524 5.342 0.000) 5.908 8.917 ( 0.364 -5.185 0.000) 5.198 8.917 ( 0.364 5.185 0.000) 5.198 8.942 ( -2.761 -1.939 0.000) 3.374 8.942 ( -2.761 1.939 0.000) 3.374 9.321 ( -1.486 -1.905 0.000) 2.416 9.321 ( -1.486 1.905 0.000) 2.416 9.356 ( -4.578 -0.516 0.000) 4.607 9.356 ( -4.578 0.516 0.000) 4.607 13.290 ( 2.119 -0.601 0.000) 2.202 13.290 ( 2.119 0.601 0.000) 2.202 13.341 ( -2.584 -1.234 0.000) 2.864 13.341 ( -2.584 1.234 0.000) 2.864 13.415 ( 1.932 -0.482 0.000) 1.991 13.415 ( 1.932 0.482 0.000) 1.991 13.459 ( -2.079 -4.573 0.000) 5.023 13.459 ( -2.079 4.573 0.000) 5.023 13.844 ( 4.559 -1.839 0.000) 4.916 13.844 ( 4.559 1.839 0.000) 4.916 13.861 ( 2.980 -4.530 0.000) 5.422 13.861 ( 2.980 4.530 0.000) 5.422 14.323 ( 5.572 -0.706 0.000) 5.617 14.323 ( 5.572 0.706 0.000) 5.617 14.397 ( -1.772 -7.993 0.000) 8.187 14.397 ( -1.772 7.993 0.000) 8.187 15.119 ( 4.438 -1.853 0.000) 4.810 15.119 ( 4.438 1.853 0.000) 4.810 15.191 ( -0.561 -3.036 0.000) 3.088 15.191 ( -0.561 3.036 0.000) 3.088 15.215 ( -4.125 -2.405 0.000) 4.775 15.215 ( -4.125 2.405 0.000) 4.775 15.253 ( -6.815 -1.663 0.000) 7.015 15.253 ( -6.815 1.663 0.000) 7.015 ======================= Grid point 35 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 0.000 0.000 14.818) 14.818 0.265 ( 0.000 0.000 15.865) 15.865 0.488 ( 0.000 0.000 -12.743) 12.743 0.504 ( 0.000 0.000 8.465) 8.465 0.556 ( 0.000 0.000 6.506) 6.506 0.922 ( 0.000 0.000 6.876) 6.876 0.992 ( 0.000 0.000 -23.140) 23.140 1.010 ( 0.000 0.000 -3.487) 3.487 1.059 ( 0.000 0.000 10.201) 10.201 1.109 ( 0.000 0.000 5.107) 5.107 1.162 ( 0.000 0.000 9.552) 9.552 1.167 ( 0.000 0.000 -3.007) 3.007 1.173 ( 0.000 0.000 -3.629) 3.629 1.216 ( 0.000 0.000 0.623) 0.623 1.229 ( 0.000 0.000 -0.880) 0.880 1.245 ( 0.000 0.000 7.990) 7.990 1.338 ( 0.000 0.000 5.006) 5.006 1.352 ( 0.000 0.000 -10.482) 10.482 1.434 ( 0.000 0.000 -4.057) 4.057 1.460 ( 0.000 0.000 -15.450) 15.450 1.563 ( 0.000 0.000 -2.494) 2.494 1.568 ( 0.000 0.000 -2.674) 2.674 1.580 ( 0.000 0.000 1.144) 1.144 1.600 ( 0.000 0.000 -1.337) 1.337 1.655 ( 0.000 0.000 1.708) 1.708 1.680 ( 0.000 0.000 -0.858) 0.858 1.684 ( 0.000 0.000 1.226) 1.226 1.690 ( 0.000 0.000 -0.083) 0.083 1.692 ( 0.000 0.000 1.008) 1.008 1.701 ( 0.000 0.000 -0.061) 0.061 1.720 ( 0.000 0.000 3.205) 3.205 1.755 ( 0.000 0.000 -0.894) 0.894 1.775 ( 0.000 0.000 -2.754) 2.754 1.778 ( 0.000 0.000 -1.983) 1.983 1.836 ( 0.000 0.000 5.397) 5.397 1.918 ( 0.000 0.000 -3.329) 3.329 1.951 ( 0.000 0.000 3.174) 3.174 1.973 ( 0.000 0.000 1.475) 1.475 1.982 ( 0.000 0.000 -1.190) 1.190 1.983 ( 0.000 0.000 3.660) 3.660 1.993 ( 0.000 0.000 -1.150) 1.150 2.042 ( 0.000 0.000 -3.611) 3.611 2.044 ( 0.000 0.000 0.204) 0.204 2.066 ( 0.000 0.000 -1.715) 1.715 2.087 ( 0.000 0.000 2.614) 2.614 2.112 ( 0.000 0.000 2.743) 2.743 2.141 ( 0.000 0.000 -3.222) 3.222 2.166 ( 0.000 0.000 -2.425) 2.425 2.170 ( 0.000 0.000 1.747) 1.747 2.185 ( 0.000 0.000 2.213) 2.213 2.200 ( 0.000 0.000 -2.188) 2.188 2.203 ( 0.000 0.000 0.237) 0.237 2.227 ( 0.000 0.000 4.659) 4.659 2.241 ( 0.000 0.000 6.039) 6.039 2.256 ( 0.000 0.000 -0.270) 0.270 2.300 ( 0.000 0.000 4.854) 4.854 2.315 ( 0.000 0.000 5.690) 5.690 2.345 ( 0.000 0.000 1.567) 1.567 2.366 ( 0.000 0.000 -2.962) 2.962 2.373 ( 0.000 0.000 -1.750) 1.750 2.389 ( 0.000 0.000 -1.527) 1.527 2.411 ( 0.000 0.000 3.418) 3.418 2.417 ( 0.000 0.000 -4.762) 4.762 2.483 ( 0.000 0.000 3.352) 3.352 2.518 ( 0.000 0.000 0.655) 0.655 2.527 ( 0.000 0.000 -3.814) 3.814 2.530 ( 0.000 0.000 3.366) 3.366 2.571 ( 0.000 0.000 -1.073) 1.073 2.571 ( 0.000 0.000 -2.535) 2.535 2.574 ( 0.000 0.000 -1.548) 1.548 2.658 ( 0.000 0.000 1.769) 1.769 2.718 ( 0.000 0.000 2.158) 2.158 2.756 ( 0.000 0.000 -2.118) 2.118 2.761 ( 0.000 0.000 6.586) 6.586 2.785 ( 0.000 0.000 -12.878) 12.878 2.791 ( 0.000 0.000 1.596) 1.596 2.795 ( 0.000 0.000 0.976) 0.976 2.872 ( 0.000 0.000 -5.946) 5.946 2.899 ( 0.000 0.000 2.724) 2.724 2.911 ( 0.000 0.000 0.489) 0.489 2.943 ( 0.000 0.000 -3.716) 3.716 2.949 ( 0.000 0.000 -2.966) 2.966 2.960 ( 0.000 0.000 1.558) 1.558 2.996 ( 0.000 0.000 -2.037) 2.037 3.000 ( 0.000 0.000 0.444) 0.444 3.007 ( 0.000 0.000 -0.375) 0.375 3.058 ( 0.000 0.000 2.891) 2.891 3.063 ( 0.000 0.000 2.291) 2.291 3.090 ( 0.000 0.000 -1.021) 1.021 3.098 ( 0.000 0.000 -1.949) 1.949 3.119 ( 0.000 0.000 1.318) 1.318 3.136 ( 0.000 0.000 -0.323) 0.323 3.144 ( 0.000 0.000 1.210) 1.210 3.146 ( 0.000 0.000 3.959) 3.959 3.177 ( 0.000 0.000 -2.307) 2.307 3.224 ( 0.000 0.000 -5.145) 5.145 3.260 ( 0.000 0.000 2.034) 2.034 3.290 ( 0.000 0.000 -0.433) 0.433 3.296 ( 0.000 0.000 7.001) 7.001 3.405 ( 0.000 0.000 -4.847) 4.847 3.437 ( 0.000 0.000 1.319) 1.319 3.460 ( 0.000 0.000 -1.015) 1.015 3.465 ( 0.000 0.000 3.541) 3.541 3.489 ( 0.000 0.000 0.501) 0.501 3.516 ( 0.000 0.000 0.422) 0.422 3.524 ( 0.000 0.000 -0.548) 0.548 3.557 ( 0.000 0.000 1.163) 1.163 3.595 ( 0.000 0.000 1.134) 1.134 3.597 ( 0.000 0.000 -3.165) 3.165 3.612 ( 0.000 0.000 -0.782) 0.782 3.714 ( 0.000 0.000 1.170) 1.170 3.740 ( 0.000 0.000 -1.646) 1.646 3.895 ( 0.000 0.000 0.312) 0.312 3.901 ( 0.000 0.000 -0.289) 0.289 3.919 ( 0.000 0.000 0.760) 0.760 3.934 ( 0.000 0.000 -0.915) 0.915 4.219 ( 0.000 0.000 2.700) 2.700 4.264 ( 0.000 0.000 -2.120) 2.120 4.276 ( 0.000 0.000 1.000) 1.000 4.294 ( 0.000 0.000 -0.977) 0.977 4.926 ( 0.000 0.000 0.469) 0.469 4.935 ( 0.000 0.000 -0.449) 0.449 5.003 ( 0.000 0.000 2.800) 2.800 5.020 ( 0.000 0.000 0.172) 0.172 5.023 ( 0.000 0.000 -0.168) 0.168 5.061 ( 0.000 0.000 -3.629) 3.629 5.075 ( 0.000 0.000 0.383) 0.383 5.082 ( 0.000 0.000 -0.433) 0.433 5.136 ( 0.000 0.000 0.290) 0.290 5.141 ( 0.000 0.000 -0.182) 0.182 5.203 ( 0.000 0.000 0.397) 0.397 5.212 ( 0.000 0.000 -0.712) 0.712 5.217 ( 0.000 0.000 0.236) 0.236 5.222 ( 0.000 0.000 -0.233) 0.233 5.339 ( 0.000 0.000 3.283) 3.283 5.389 ( 0.000 0.000 -2.241) 2.241 6.060 ( 0.000 0.000 -0.073) 0.073 6.064 ( 0.000 0.000 -0.360) 0.360 6.126 ( 0.000 0.000 3.000) 3.000 6.148 ( 0.000 0.000 0.684) 0.684 6.161 ( 0.000 0.000 -0.721) 0.721 6.180 ( 0.000 0.000 -3.050) 3.050 6.345 ( 0.000 0.000 0.105) 0.105 6.347 ( 0.000 0.000 -0.076) 0.076 7.418 ( 0.000 0.000 0.935) 0.935 7.439 ( 0.000 0.000 -1.267) 1.267 7.441 ( 0.000 0.000 4.176) 4.176 7.459 ( 0.000 0.000 1.951) 1.951 7.492 ( 0.000 0.000 -1.587) 1.587 7.521 ( 0.000 0.000 -4.690) 4.690 7.856 ( 0.000 0.000 1.444) 1.444 7.862 ( 0.000 0.000 1.087) 1.087 7.998 ( 0.000 0.000 1.718) 1.718 8.042 ( 0.000 0.000 -3.335) 3.335 8.083 ( 0.000 0.000 -1.202) 1.202 8.087 ( 0.000 0.000 -1.872) 1.872 8.453 ( 0.000 0.000 6.835) 6.835 8.563 ( 0.000 0.000 -5.327) 5.327 8.702 ( 0.000 0.000 4.151) 4.151 8.739 ( 0.000 0.000 0.678) 0.678 9.009 ( 0.000 0.000 2.353) 2.353 9.094 ( 0.000 0.000 -6.285) 6.285 9.556 ( 0.000 0.000 1.230) 1.230 9.565 ( 0.000 0.000 0.587) 0.587 9.570 ( 0.000 0.000 0.095) 0.095 9.580 ( 0.000 0.000 -1.489) 1.489 9.666 ( 0.000 0.000 1.230) 1.230 9.685 ( 0.000 0.000 -0.884) 0.884 13.286 ( 0.000 0.000 0.372) 0.372 13.294 ( 0.000 0.000 -0.540) 0.540 13.335 ( 0.000 0.000 0.539) 0.539 13.343 ( 0.000 0.000 3.195) 3.195 13.343 ( 0.000 0.000 -0.342) 0.342 13.402 ( 0.000 0.000 -3.164) 3.164 13.433 ( 0.000 0.000 0.608) 0.608 13.435 ( 0.000 0.000 1.207) 1.207 13.445 ( 0.000 0.000 -0.674) 0.674 13.461 ( 0.000 0.000 -1.700) 1.700 13.611 ( 0.000 0.000 1.260) 1.260 13.642 ( 0.000 0.000 1.994) 1.994 13.646 ( 0.000 0.000 -2.829) 2.829 13.674 ( 0.000 0.000 -1.528) 1.528 14.088 ( 0.000 0.000 5.953) 5.953 14.179 ( 0.000 0.000 -4.191) 4.191 14.984 ( 0.000 0.000 4.278) 4.278 15.073 ( 0.000 0.000 -5.584) 5.584 15.507 ( 0.000 0.000 1.187) 1.187 15.531 ( 0.000 0.000 3.603) 3.603 15.533 ( 0.000 0.000 -1.614) 1.614 15.586 ( 0.000 0.000 -2.480) 2.480 15.676 ( 0.000 0.000 1.648) 1.648 15.702 ( 0.000 0.000 -1.221) 1.221 ======================= Grid point 36 (14/24) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 12.511 0.000 9.269) 15.570 0.473 ( 11.650 0.000 12.788) 17.299 0.618 ( 8.311 0.000 -11.875) 14.494 0.686 ( 11.439 0.000 -12.179) 16.709 0.824 ( 22.981 0.000 14.210) 27.020 1.006 ( 8.741 0.000 4.807) 9.975 1.068 ( 1.148 0.000 7.742) 7.827 1.099 ( 6.304 0.000 -8.266) 10.396 1.106 ( 7.240 0.000 -2.555) 7.677 1.154 ( 5.670 0.000 -4.417) 7.187 1.170 ( 1.618 0.000 4.227) 4.526 1.182 ( 0.407 0.000 -0.506) 0.649 1.223 ( 3.863 0.000 0.644) 3.916 1.254 ( 3.054 0.000 -1.368) 3.347 1.272 ( 1.935 0.000 5.138) 5.491 1.297 ( 6.643 0.000 4.671) 8.121 1.394 ( 2.649 0.000 3.776) 4.612 1.415 ( 1.585 0.000 -7.571) 7.735 1.465 ( 0.511 0.000 -11.823) 11.834 1.484 ( 1.341 0.000 -4.019) 4.237 1.532 ( -0.309 0.000 1.139) 1.180 1.557 ( -0.329 0.000 -1.478) 1.514 1.591 ( -4.826 0.000 0.156) 4.829 1.596 ( -1.966 0.000 -0.581) 2.050 1.610 ( 0.884 0.000 -0.946) 1.295 1.622 ( 2.097 0.000 -3.568) 4.138 1.623 ( -0.396 0.000 1.244) 1.306 1.648 ( -0.717 0.000 -1.719) 1.862 1.727 ( -1.849 0.000 0.164) 1.856 1.731 ( -1.646 0.000 -0.576) 1.744 1.756 ( 1.773 0.000 2.004) 2.676 1.765 ( -1.065 0.000 -0.074) 1.067 1.785 ( 2.651 0.000 2.387) 3.567 1.799 ( 2.346 0.000 -1.648) 2.867 1.812 ( -6.054 0.000 -1.172) 6.167 1.846 ( -3.537 0.000 -1.867) 3.999 1.918 ( 1.402 0.000 1.294) 1.908 1.948 ( -0.618 0.000 -2.573) 2.646 1.959 ( -1.254 0.000 0.492) 1.347 1.981 ( 1.459 0.000 -1.542) 2.123 2.053 ( 0.688 0.000 1.044) 1.251 2.059 ( 1.232 0.000 0.665) 1.400 2.096 ( 0.324 0.000 1.436) 1.472 2.108 ( 3.331 0.000 1.521) 3.661 2.108 ( -0.191 0.000 1.717) 1.727 2.118 ( -1.712 0.000 1.491) 2.271 2.151 ( -0.190 0.000 0.833) 0.854 2.165 ( -1.743 0.000 0.888) 1.956 2.165 ( 0.229 0.000 2.029) 2.042 2.176 ( -1.265 0.000 -2.348) 2.667 2.180 ( -1.813 0.000 0.456) 1.869 2.197 ( 0.313 0.000 -0.781) 0.842 2.198 ( 3.155 0.000 0.389) 3.179 2.259 ( 3.283 0.000 -2.515) 4.136 2.271 ( 1.006 0.000 3.290) 3.441 2.295 ( 1.838 0.000 3.135) 3.634 2.302 ( -1.622 0.000 1.084) 1.951 2.343 ( -1.836 0.000 -4.142) 4.531 2.354 ( -1.846 0.000 -1.187) 2.194 2.380 ( -0.278 0.000 -0.424) 0.507 2.395 ( 0.687 0.000 6.540) 6.576 2.429 ( 0.424 0.000 -0.174) 0.459 2.457 ( 2.882 0.000 0.431) 2.914 2.459 ( 2.067 0.000 2.452) 3.207 2.524 ( -0.594 0.000 0.199) 0.627 2.545 ( -0.975 0.000 0.069) 0.977 2.548 ( 2.175 0.000 -0.829) 2.327 2.575 ( 2.055 0.000 -2.974) 3.615 2.584 ( 0.720 0.000 1.877) 2.011 2.616 ( 2.422 0.000 -0.656) 2.509 2.633 ( -2.075 0.000 4.508) 4.963 2.708 ( -0.345 0.000 1.519) 1.558 2.726 ( -3.316 0.000 -2.737) 4.300 2.768 ( -0.902 0.000 2.827) 2.968 2.769 ( 0.180 0.000 -8.742) 8.744 2.803 ( -3.036 0.000 0.726) 3.122 2.810 ( -2.413 0.000 -1.622) 2.907 2.826 ( -0.312 0.000 3.059) 3.075 2.838 ( -0.920 0.000 -4.875) 4.961 2.856 ( -4.141 0.000 3.264) 5.272 2.885 ( -2.569 0.000 -2.970) 3.927 2.919 ( -1.023 0.000 -3.602) 3.745 2.943 ( -2.471 0.000 0.179) 2.478 2.954 ( 0.746 0.000 -1.568) 1.736 3.002 ( -0.871 0.000 -0.174) 0.888 3.019 ( 1.641 0.000 -1.103) 1.978 3.038 ( -0.716 0.000 1.340) 1.520 3.064 ( -2.374 0.000 -1.853) 3.012 3.077 ( -0.354 0.000 2.641) 2.664 3.117 ( 1.077 0.000 -1.685) 2.000 3.130 ( 0.177 0.000 3.272) 3.276 3.152 ( 0.575 0.000 4.310) 4.349 3.159 ( -2.305 0.000 0.933) 2.487 3.175 ( 2.716 0.000 1.322) 3.021 3.179 ( 2.334 0.000 -1.386) 2.715 3.225 ( 1.116 0.000 -3.979) 4.133 3.283 ( -0.145 0.000 2.375) 2.380 3.305 ( 2.809 0.000 -0.906) 2.952 3.326 ( 3.712 0.000 2.961) 4.748 3.397 ( -0.390 0.000 -3.747) 3.767 3.403 ( -2.916 0.000 1.237) 3.168 3.414 ( -2.385 0.000 0.624) 2.465 3.484 ( -0.954 0.000 -0.364) 1.021 3.494 ( -0.287 0.000 -0.860) 0.907 3.506 ( 0.020 0.000 1.355) 1.355 3.509 ( 0.699 0.000 0.564) 0.898 3.591 ( -0.289 0.000 1.566) 1.592 3.599 ( -0.400 0.000 -0.162) 0.431 3.657 ( 2.283 0.000 0.458) 2.328 3.726 ( 0.490 0.000 -4.370) 4.397 3.726 ( 0.679 0.000 0.898) 1.125 3.739 ( 3.239 0.000 -3.542) 4.800 3.881 ( -1.308 0.000 0.172) 1.319 3.884 ( -1.455 0.000 -0.171) 1.465 3.892 ( -2.173 0.000 0.275) 2.190 3.901 ( -2.761 0.000 -0.761) 2.864 4.116 ( -6.315 0.000 6.857) 9.321 4.184 ( -4.527 0.000 -1.034) 4.643 4.206 ( -3.836 0.000 0.396) 3.857 4.232 ( -3.269 0.000 -1.510) 3.601 4.863 ( -5.794 0.000 0.297) 5.801 4.869 ( -5.839 0.000 -0.333) 5.848 4.884 ( -7.983 0.000 0.639) 8.009 4.891 ( -8.255 0.000 -0.018) 8.255 5.017 ( -4.036 0.000 0.234) 4.043 5.024 ( -4.425 0.000 -0.461) 4.449 5.048 ( -6.184 0.000 0.733) 6.227 5.061 ( -6.509 0.000 -0.698) 6.547 5.146 ( 4.662 0.000 0.181) 4.666 5.151 ( 4.526 0.000 -0.469) 4.550 5.196 ( 2.162 0.000 1.948) 2.910 5.248 ( 3.423 0.000 -4.282) 5.482 5.301 ( 5.646 0.000 0.349) 5.656 5.312 ( 5.204 0.000 -1.135) 5.326 5.475 ( 4.746 0.000 3.579) 5.945 5.521 ( 7.689 0.000 -1.889) 7.918 6.079 ( 1.347 0.000 0.560) 1.459 6.093 ( 0.878 0.000 -0.791) 1.182 6.146 ( 1.797 0.000 1.302) 2.219 6.185 ( 3.360 0.000 -2.537) 4.210 6.240 ( 4.410 0.000 -0.173) 4.413 6.267 ( 7.066 0.000 -4.913) 8.606 6.373 ( 2.277 0.000 0.244) 2.290 6.388 ( 3.121 0.000 -2.750) 4.160 7.409 ( 0.751 0.000 4.532) 4.594 7.452 ( 2.491 0.000 -0.329) 2.512 7.455 ( 0.575 0.000 2.599) 2.661 7.492 ( 3.559 0.000 -1.939) 4.053 7.575 ( 6.207 0.000 1.744) 6.448 7.636 ( 7.759 0.000 -5.070) 9.269 7.857 ( -0.198 0.000 1.178) 1.195 7.882 ( 1.316 0.000 -1.573) 2.051 8.003 ( -3.038 0.000 0.467) 3.073 8.005 ( 1.107 0.000 1.413) 1.796 8.047 ( -2.908 0.000 0.305) 2.924 8.064 ( -1.879 0.000 -2.823) 3.391 8.505 ( 4.514 0.000 2.159) 5.004 8.506 ( -1.014 0.000 4.335) 4.452 8.725 ( -0.744 0.000 -0.944) 1.203 8.725 ( -1.406 0.000 1.025) 1.740 9.001 ( -1.255 0.000 0.022) 1.255 9.021 ( -8.311 0.000 1.192) 8.396 9.201 ( -15.686 0.000 9.288) 18.230 9.314 ( -16.862 0.000 -2.997) 17.127 9.511 ( -3.661 0.000 -0.131) 3.663 9.514 ( -5.451 0.000 -0.414) 5.467 9.585 ( -3.309 0.000 3.713) 4.974 9.639 ( -3.952 0.000 -2.219) 4.533 13.172 ( 0.407 0.000 2.935) 2.963 13.222 ( -1.643 0.000 -2.602) 3.078 13.294 ( -0.279 0.000 1.363) 1.392 13.319 ( 1.534 0.000 -1.445) 2.107 13.347 ( -0.914 0.000 2.904) 3.045 13.396 ( 0.735 0.000 -1.960) 2.094 13.427 ( 3.514 0.000 0.118) 3.516 13.450 ( 2.388 0.000 -2.846) 3.715 13.530 ( 1.556 0.000 4.231) 4.508 13.605 ( 2.610 0.000 -4.380) 5.099 13.738 ( 11.500 0.000 2.434) 11.754 13.767 ( 12.666 0.000 -1.046) 12.709 13.888 ( 8.352 0.000 6.450) 10.552 14.021 ( -1.017 0.000 -7.146) 7.218 14.125 ( 7.514 0.000 8.789) 11.563 14.385 ( 18.402 0.000 -25.785) 31.678 14.993 ( 0.818 0.000 3.759) 3.847 15.072 ( -0.126 0.000 -4.980) 4.981 15.420 ( -9.001 0.000 6.486) 11.094 15.451 ( -8.176 0.000 7.686) 11.221 15.473 ( -5.259 0.000 -2.230) 5.713 15.516 ( -4.884 0.000 3.176) 5.826 15.523 ( -5.808 0.000 -2.048) 6.159 15.566 ( -7.879 0.000 -1.231) 7.974 ======================= Grid point 37 (15/24) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 12.619 0.000 4.774) 13.492 0.725 ( 11.879 0.000 8.012) 14.328 0.823 ( 10.330 0.000 -7.213) 12.599 0.899 ( 9.417 0.000 -10.286) 13.946 1.073 ( 0.123 0.000 3.641) 3.643 1.097 ( 0.960 0.000 0.383) 1.033 1.156 ( 0.169 0.000 3.205) 3.209 1.210 ( 2.574 0.000 -0.205) 2.583 1.248 ( 2.985 0.000 1.557) 3.367 1.260 ( 2.151 0.000 -0.384) 2.185 1.268 ( -1.977 0.000 1.308) 2.370 1.299 ( 4.055 0.000 1.550) 4.341 1.307 ( 14.654 0.000 2.159) 14.813 1.333 ( -4.768 0.000 -2.693) 5.476 1.364 ( 7.333 0.000 -1.889) 7.573 1.382 ( 7.420 0.000 -1.928) 7.667 1.425 ( -2.374 0.000 2.665) 3.569 1.445 ( 5.476 0.000 1.564) 5.695 1.456 ( 0.248 0.000 1.779) 1.797 1.503 ( 2.651 0.000 -2.646) 3.746 1.521 ( 2.165 0.000 1.572) 2.676 1.578 ( 6.292 0.000 -2.698) 6.846 1.595 ( -0.946 0.000 0.565) 1.102 1.609 ( -1.895 0.000 -0.984) 2.135 1.616 ( 0.059 0.000 0.420) 0.424 1.619 ( 0.471 0.000 -1.763) 1.825 1.643 ( 1.501 0.000 2.341) 2.781 1.667 ( -1.572 0.000 2.803) 3.213 1.672 ( -0.988 0.000 -0.227) 1.014 1.706 ( 1.025 0.000 -1.226) 1.599 1.723 ( 1.003 0.000 -1.588) 1.878 1.746 ( -0.183 0.000 -3.159) 3.164 1.777 ( 4.366 0.000 -3.370) 5.515 1.791 ( 0.125 0.000 -2.706) 2.709 1.849 ( 3.518 0.000 1.776) 3.941 1.888 ( 4.864 0.000 -1.947) 5.240 1.901 ( 1.981 0.000 3.730) 4.223 1.982 ( 1.101 0.000 -4.063) 4.209 1.997 ( 0.186 0.000 -0.117) 0.220 2.007 ( 2.014 0.000 -1.452) 2.482 2.047 ( -2.808 0.000 2.894) 4.033 2.071 ( -3.790 0.000 0.430) 3.814 2.074 ( -1.923 0.000 -0.409) 1.966 2.086 ( 0.766 0.000 -1.696) 1.861 2.097 ( 1.476 0.000 -0.715) 1.640 2.100 ( -1.033 0.000 -1.829) 2.101 2.130 ( -2.052 0.000 0.774) 2.193 2.136 ( -1.783 0.000 0.073) 1.785 2.149 ( -0.161 0.000 0.872) 0.887 2.155 ( 0.563 0.000 3.766) 3.808 2.167 ( 2.053 0.000 3.729) 4.257 2.216 ( 1.884 0.000 -0.793) 2.044 2.237 ( -1.529 0.000 0.318) 1.561 2.242 ( -3.000 0.000 0.131) 3.003 2.285 ( 1.177 0.000 -1.836) 2.180 2.303 ( -2.787 0.000 1.960) 3.407 2.338 ( 1.936 0.000 -3.587) 4.076 2.338 ( -1.245 0.000 1.420) 1.888 2.354 ( 0.014 0.000 -2.564) 2.564 2.363 ( -1.924 0.000 -2.062) 2.820 2.423 ( -0.219 0.000 3.626) 3.632 2.443 ( 1.940 0.000 0.304) 1.964 2.456 ( -1.326 0.000 0.670) 1.486 2.484 ( -4.769 0.000 1.867) 5.121 2.509 ( 2.172 0.000 -2.536) 3.338 2.527 ( -5.475 0.000 -1.729) 5.742 2.560 ( 0.210 0.000 2.255) 2.265 2.587 ( 0.854 0.000 -0.811) 1.178 2.593 ( 2.223 0.000 5.357) 5.799 2.609 ( 1.015 0.000 5.592) 5.684 2.665 ( 0.967 0.000 -3.003) 3.154 2.689 ( -1.416 0.000 2.139) 2.566 2.695 ( 2.493 0.000 -3.119) 3.993 2.731 ( -2.065 0.000 -1.257) 2.417 2.750 ( -1.232 0.000 1.837) 2.212 2.756 ( -2.341 0.000 -2.107) 3.150 2.758 ( -0.047 0.000 5.767) 5.767 2.779 ( 1.254 0.000 -1.285) 1.795 2.841 ( 0.849 0.000 -4.936) 5.008 2.853 ( 0.253 0.000 -4.840) 4.847 2.856 ( -0.464 0.000 3.503) 3.533 2.903 ( -2.231 0.000 -2.144) 3.094 2.952 ( 0.524 0.000 2.510) 2.564 2.979 ( 0.008 0.000 -1.542) 1.542 2.991 ( 2.337 0.000 -3.101) 3.883 2.995 ( -1.622 0.000 -1.990) 2.567 3.031 ( -1.882 0.000 1.634) 2.493 3.043 ( -0.230 0.000 2.773) 2.782 3.051 ( -1.990 0.000 -0.110) 1.993 3.094 ( 1.063 0.000 -2.209) 2.451 3.130 ( -0.338 0.000 2.722) 2.743 3.161 ( 0.736 0.000 2.662) 2.762 3.173 ( -3.338 0.000 -2.769) 4.337 3.198 ( 3.840 0.000 -2.521) 4.594 3.236 ( 2.584 0.000 1.428) 2.952 3.258 ( 2.372 0.000 -0.746) 2.486 3.282 ( -1.882 0.000 3.780) 4.223 3.305 ( -2.122 0.000 1.485) 2.590 3.319 ( -3.179 0.000 -1.077) 3.357 3.356 ( -0.414 0.000 -2.121) 2.161 3.410 ( -0.330 0.000 1.341) 1.381 3.436 ( 3.734 0.000 -0.525) 3.770 3.466 ( 0.336 0.000 -0.623) 0.708 3.473 ( -1.463 0.000 -1.591) 2.161 3.506 ( -0.890 0.000 1.370) 1.633 3.529 ( 0.674 0.000 -0.915) 1.136 3.582 ( 0.040 0.000 1.933) 1.934 3.584 ( -0.594 0.000 0.993) 1.157 3.654 ( -2.088 0.000 1.537) 2.592 3.689 ( -2.470 0.000 -0.935) 2.641 3.716 ( -1.674 0.000 1.298) 2.118 3.756 ( -1.617 0.000 -4.059) 4.369 3.830 ( -3.120 0.000 0.078) 3.121 3.840 ( -2.200 0.000 -0.936) 2.391 3.847 ( -1.950 0.000 0.146) 1.955 3.848 ( -1.920 0.000 -0.054) 1.921 4.049 ( -0.736 0.000 3.172) 3.256 4.094 ( -2.348 0.000 -2.054) 3.120 4.154 ( -2.092 0.000 0.457) 2.141 4.157 ( -3.348 0.000 -0.003) 3.348 4.705 ( -7.731 0.000 0.024) 7.731 4.705 ( -7.975 0.000 -0.017) 7.975 4.713 ( -7.560 0.000 0.504) 7.577 4.722 ( -7.244 0.000 -0.465) 7.259 4.877 ( -7.687 0.000 0.486) 7.703 4.881 ( -8.238 0.000 0.586) 8.258 4.886 ( -7.419 0.000 -0.481) 7.435 4.892 ( -8.283 0.000 -0.625) 8.307 5.262 ( 4.882 0.000 0.298) 4.891 5.266 ( 5.808 0.000 -0.189) 5.811 5.276 ( 4.171 0.000 2.184) 4.708 5.332 ( 3.596 0.000 -4.295) 5.601 5.430 ( 5.415 0.000 0.325) 5.425 5.439 ( 6.789 0.000 -0.637) 6.819 5.537 ( 1.917 0.000 5.587) 5.907 5.616 ( 1.716 0.000 -3.526) 3.922 6.126 ( 3.416 0.000 0.313) 3.430 6.133 ( 3.146 0.000 -0.400) 3.172 6.228 ( 4.634 0.000 2.235) 5.145 6.268 ( 3.842 0.000 -1.910) 4.291 6.346 ( 4.868 0.000 1.687) 5.152 6.384 ( 4.521 0.000 -2.135) 4.999 6.425 ( 2.295 0.000 0.210) 2.304 6.439 ( 1.518 0.000 -1.977) 2.493 7.443 ( 1.764 0.000 4.843) 5.154 7.473 ( 0.722 0.000 4.964) 5.016 7.522 ( 3.403 0.000 -3.451) 4.847 7.565 ( 2.712 0.000 -5.546) 6.174 7.707 ( 5.472 0.000 3.748) 6.632 7.798 ( 6.803 0.000 -6.277) 9.257 7.841 ( -1.014 0.000 2.060) 2.297 7.908 ( 1.248 0.000 -5.067) 5.218 7.938 ( -2.625 0.000 4.434) 5.153 7.989 ( -2.249 0.000 4.530) 5.057 8.020 ( -1.521 0.000 -4.744) 4.982 8.036 ( 0.648 0.000 -0.549) 0.849 8.543 ( 3.778 0.000 6.856) 7.828 8.613 ( 4.453 0.000 -1.769) 4.791 8.673 ( -3.220 0.000 0.290) 3.233 8.683 ( -2.209 0.000 0.204) 2.219 8.806 ( -8.570 0.000 5.941) 10.428 8.912 ( -6.928 0.000 -7.241) 10.022 9.010 ( -7.016 0.000 1.534) 7.182 9.049 ( -6.305 0.000 -1.513) 6.484 9.395 ( -5.035 0.000 1.408) 5.228 9.423 ( -4.101 0.000 -1.668) 4.427 9.485 ( -5.535 0.000 1.505) 5.735 9.509 ( -7.377 0.000 -1.158) 7.467 13.251 ( 5.824 0.000 0.000) 5.824 13.256 ( 4.005 0.000 -0.715) 4.069 13.304 ( 0.800 0.000 1.794) 1.965 13.326 ( -0.470 0.000 1.287) 1.370 13.342 ( -0.024 0.000 -0.572) 0.573 13.392 ( -1.038 0.000 -4.317) 4.440 13.515 ( 2.507 0.000 1.628) 2.989 13.528 ( 4.645 0.000 -0.373) 4.660 13.599 ( 4.919 0.000 4.466) 6.644 13.677 ( 4.366 0.000 -4.190) 6.052 13.839 ( -2.643 0.000 3.282) 4.214 13.896 ( -6.925 0.000 -3.016) 7.553 14.067 ( 12.818 0.000 -0.193) 12.819 14.077 ( 14.488 0.000 -0.994) 14.522 14.356 ( 9.137 0.000 12.083) 15.149 14.611 ( 3.683 0.000 -17.399) 17.784 15.019 ( 1.735 0.000 2.414) 2.973 15.071 ( 0.170 0.000 -3.364) 3.369 15.248 ( -5.304 0.000 8.463) 9.988 15.301 ( -6.777 0.000 4.174) 7.959 15.336 ( -6.951 0.000 -3.265) 7.679 15.366 ( -7.483 0.000 -2.326) 7.836 15.408 ( -5.685 0.000 0.247) 5.690 15.413 ( -6.574 0.000 -0.348) 6.583 ======================= Grid point 38 (16/24) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 9.696 0.000 1.776) 9.857 0.953 ( 9.010 0.000 2.538) 9.360 1.026 ( 6.246 0.000 -1.594) 6.446 1.071 ( 3.663 0.000 -5.311) 6.452 1.076 ( 1.367 0.000 1.156) 1.790 1.104 ( 0.707 0.000 -1.758) 1.895 1.140 ( -1.220 0.000 2.594) 2.866 1.172 ( -5.474 0.000 1.377) 5.645 1.180 ( -4.263 0.000 -1.892) 4.664 1.190 ( -1.594 0.000 -0.649) 1.721 1.248 ( -4.783 0.000 0.614) 4.822 1.252 ( -2.344 0.000 0.525) 2.402 1.365 ( 0.290 0.000 0.664) 0.724 1.380 ( 2.431 0.000 -0.810) 2.562 1.424 ( -0.122 0.000 1.586) 1.591 1.437 ( -5.251 0.000 0.868) 5.322 1.469 ( -0.384 0.000 -0.980) 1.053 1.474 ( 4.072 0.000 -1.969) 4.523 1.485 ( -0.540 0.000 0.106) 0.550 1.513 ( 0.225 0.000 -2.285) 2.296 1.552 ( 0.891 0.000 2.603) 2.751 1.578 ( -1.229 0.000 3.684) 3.883 1.596 ( 1.878 0.000 -1.805) 2.605 1.624 ( -0.588 0.000 -2.184) 2.262 1.648 ( 3.197 0.000 3.411) 4.675 1.660 ( 1.567 0.000 2.927) 3.320 1.699 ( 2.789 0.000 -2.205) 3.556 1.721 ( 2.478 0.000 -3.198) 4.045 1.750 ( 2.394 0.000 1.486) 2.818 1.762 ( 2.636 0.000 2.568) 3.680 1.782 ( 4.096 0.000 -3.298) 5.259 1.804 ( 3.490 0.000 -1.944) 3.995 1.883 ( 6.241 0.000 -0.473) 6.259 1.898 ( 5.779 0.000 0.027) 5.779 1.928 ( 1.244 0.000 0.598) 1.380 1.935 ( 1.790 0.000 3.310) 3.763 1.956 ( -0.344 0.000 -1.092) 1.144 1.992 ( 1.634 0.000 -2.699) 3.155 2.004 ( 0.013 0.000 3.983) 3.983 2.017 ( 1.484 0.000 0.407) 1.538 2.025 ( 0.228 0.000 0.369) 0.434 2.032 ( 0.119 0.000 -0.374) 0.392 2.035 ( -0.300 0.000 -1.963) 1.986 2.066 ( -0.256 0.000 -1.616) 1.636 2.096 ( -1.088 0.000 0.093) 1.092 2.099 ( -2.947 0.000 -2.479) 3.851 2.101 ( 0.141 0.000 1.290) 1.298 2.141 ( -3.036 0.000 1.166) 3.252 2.141 ( -2.339 0.000 1.616) 2.842 2.160 ( 2.337 0.000 -2.251) 3.245 2.176 ( 0.122 0.000 -0.642) 0.654 2.193 ( -1.967 0.000 -1.274) 2.343 2.236 ( 1.491 0.000 5.551) 5.748 2.246 ( -2.068 0.000 1.753) 2.711 2.254 ( -0.231 0.000 1.201) 1.223 2.265 ( -0.548 0.000 1.576) 1.669 2.275 ( -2.605 0.000 0.162) 2.610 2.289 ( -1.822 0.000 0.403) 1.866 2.330 ( -4.743 0.000 0.791) 4.808 2.342 ( -6.473 0.000 -0.014) 6.473 2.353 ( 0.587 0.000 -0.996) 1.156 2.396 ( -2.511 0.000 0.622) 2.587 2.417 ( 4.545 0.000 -7.946) 9.154 2.451 ( 0.244 0.000 -5.519) 5.524 2.535 ( 3.382 0.000 0.451) 3.411 2.552 ( 1.153 0.000 -1.340) 1.768 2.582 ( 3.476 0.000 1.609) 3.830 2.591 ( 1.499 0.000 0.629) 1.626 2.630 ( -0.373 0.000 0.760) 0.847 2.645 ( -4.355 0.000 -1.595) 4.638 2.665 ( 2.598 0.000 1.298) 2.904 2.681 ( -2.331 0.000 -0.312) 2.351 2.681 ( -0.179 0.000 2.159) 2.166 2.707 ( -3.056 0.000 3.159) 4.396 2.730 ( 1.044 0.000 -3.196) 3.362 2.752 ( -1.315 0.000 -2.376) 2.715 2.780 ( 2.238 0.000 4.906) 5.392 2.829 ( -0.233 0.000 4.272) 4.278 2.837 ( 0.309 0.000 0.558) 0.638 2.862 ( 2.652 0.000 -1.739) 3.171 2.865 ( 0.775 0.000 -2.460) 2.579 2.868 ( -0.945 0.000 -1.904) 2.125 2.907 ( -2.876 0.000 0.939) 3.025 2.920 ( -2.791 0.000 -1.103) 3.001 3.004 ( -0.696 0.000 0.568) 0.898 3.016 ( -0.369 0.000 -0.644) 0.743 3.018 ( -1.902 0.000 1.117) 2.205 3.023 ( -0.383 0.000 0.273) 0.470 3.076 ( 1.403 0.000 -0.189) 1.416 3.088 ( 4.626 0.000 -0.579) 4.662 3.147 ( 0.583 0.000 -0.924) 1.093 3.148 ( -0.909 0.000 -0.302) 0.958 3.191 ( 0.913 0.000 4.386) 4.480 3.235 ( -0.044 0.000 3.720) 3.720 3.251 ( 1.030 0.000 1.534) 1.848 3.256 ( -0.303 0.000 -1.076) 1.117 3.269 ( 2.435 0.000 -2.280) 3.336 3.295 ( -2.278 0.000 -1.447) 2.699 3.318 ( -0.513 0.000 -0.632) 0.814 3.324 ( 0.121 0.000 -0.041) 0.127 3.405 ( -1.848 0.000 -2.305) 2.955 3.409 ( 0.342 0.000 -2.758) 2.779 3.435 ( -2.822 0.000 0.053) 2.823 3.448 ( -4.168 0.000 -1.160) 4.326 3.520 ( 2.525 0.000 3.217) 4.089 3.556 ( 3.370 0.000 -0.694) 3.441 3.580 ( -2.766 0.000 3.294) 4.302 3.610 ( 0.285 0.000 -0.155) 0.324 3.621 ( 1.697 0.000 0.697) 1.835 3.643 ( 0.011 0.000 -1.575) 1.575 3.671 ( -2.418 0.000 0.887) 2.576 3.699 ( -3.205 0.000 -2.492) 4.060 3.795 ( -0.259 0.000 0.787) 0.829 3.809 ( -0.828 0.000 -0.518) 0.976 3.809 ( -1.223 0.000 0.038) 1.224 3.814 ( -1.062 0.000 -0.234) 1.088 4.058 ( 1.288 0.000 1.419) 1.916 4.083 ( 0.876 0.000 -1.298) 1.565 4.097 ( -2.315 0.000 1.087) 2.558 4.114 ( -1.730 0.000 -0.701) 1.866 4.582 ( -3.001 0.000 0.302) 3.016 4.589 ( -3.505 0.000 0.631) 3.561 4.589 ( -2.697 0.000 -0.406) 2.728 4.600 ( -3.588 0.000 -0.584) 3.635 4.745 ( -3.544 0.000 0.623) 3.598 4.747 ( -3.711 0.000 0.650) 3.767 4.756 ( -3.580 0.000 -0.624) 3.634 4.758 ( -3.668 0.000 -0.540) 3.707 5.335 ( 1.897 0.000 1.284) 2.290 5.340 ( 1.482 0.000 1.646) 2.215 5.361 ( 2.741 0.000 -1.604) 3.176 5.380 ( 0.817 0.000 -2.953) 3.064 5.524 ( 3.167 0.000 2.284) 3.905 5.558 ( -0.132 0.000 4.050) 4.052 5.563 ( 4.391 0.000 -1.987) 4.819 5.620 ( -1.153 0.000 -2.916) 3.136 6.218 ( 4.671 0.000 0.160) 4.674 6.223 ( 4.842 0.000 -0.321) 4.852 6.284 ( -0.441 0.000 0.927) 1.027 6.301 ( -1.493 0.000 -0.978) 1.785 6.428 ( 2.833 0.000 1.522) 3.216 6.455 ( 2.023 0.000 -1.434) 2.479 6.457 ( 0.309 0.000 0.555) 0.635 6.466 ( 0.957 0.000 -0.517) 1.087 7.469 ( 0.780 0.000 4.965) 5.026 7.479 ( -0.134 0.000 5.430) 5.431 7.576 ( 1.585 0.000 -6.817) 6.998 7.593 ( 0.027 0.000 -7.566) 7.566 7.788 ( 2.292 0.000 4.726) 5.252 7.823 ( -1.040 0.000 4.949) 5.057 7.902 ( 2.831 0.000 -7.869) 8.363 7.914 ( 0.725 0.000 6.223) 6.265 7.930 ( 0.194 0.000 -6.679) 6.682 7.947 ( -1.858 0.000 6.565) 6.823 8.003 ( 0.629 0.000 -3.997) 4.046 8.032 ( -1.145 0.000 -2.960) 3.174 8.607 ( 0.492 0.000 3.401) 3.437 8.624 ( -1.252 0.000 2.308) 2.625 8.637 ( -0.772 0.000 -0.958) 1.231 8.647 ( -1.529 0.000 -0.192) 1.541 8.726 ( 2.857 0.000 6.594) 7.186 8.855 ( -7.372 0.000 4.895) 8.849 8.866 ( 2.918 0.000 -8.349) 8.844 8.952 ( -4.230 0.000 -5.044) 6.583 9.326 ( -0.920 0.000 2.084) 2.278 9.361 ( -1.246 0.000 -1.733) 2.134 9.369 ( -4.870 0.000 0.994) 4.970 9.383 ( -3.339 0.000 -0.560) 3.385 13.315 ( 0.317 0.000 1.166) 1.208 13.323 ( 1.163 0.000 -0.167) 1.175 13.327 ( -0.802 0.000 -0.046) 0.804 13.344 ( 0.682 0.000 -1.082) 1.279 13.386 ( 3.789 0.000 0.273) 3.799 13.408 ( 7.555 0.000 -1.484) 7.699 13.497 ( -4.296 0.000 3.788) 5.728 13.549 ( -3.964 0.000 -2.158) 4.513 13.707 ( 4.311 0.000 3.048) 5.279 13.765 ( 3.145 0.000 -3.284) 4.547 13.775 ( -3.340 0.000 0.832) 3.442 13.799 ( -0.731 0.000 -1.729) 1.877 14.318 ( 9.769 0.000 2.609) 10.111 14.370 ( 12.314 0.000 -2.894) 12.649 14.443 ( -1.230 0.000 7.062) 7.169 14.575 ( -6.406 0.000 -7.547) 9.899 15.075 ( 3.792 0.000 0.611) 3.841 15.089 ( 1.862 0.000 -1.025) 2.126 15.159 ( -4.560 0.000 1.658) 4.852 15.187 ( -6.654 0.000 -1.388) 6.797 15.221 ( 0.908 0.000 3.209) 3.335 15.264 ( -1.477 0.000 -1.654) 2.218 15.291 ( -4.908 0.000 0.351) 4.920 15.297 ( -4.015 0.000 -0.283) 4.024 ======================= Grid point 42 (17/24) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 13.014 8.829) 15.727 0.468 ( 0.000 12.520 10.200) 16.149 0.598 ( 0.000 8.981 -10.537) 13.845 0.631 ( 0.000 9.127 -8.210) 12.276 0.733 ( 0.000 14.714 16.846) 22.367 0.970 ( 0.000 1.770 6.113) 6.364 1.004 ( 0.000 -1.174 -0.890) 1.473 1.008 ( 0.000 -5.335 7.663) 9.337 1.066 ( 0.000 -1.944 1.301) 2.340 1.083 ( 0.000 -7.321 0.340) 7.329 1.122 ( 0.000 -1.999 0.070) 2.000 1.131 ( 0.000 -7.404 -4.424) 8.625 1.163 ( 0.000 0.861 2.023) 2.199 1.171 ( 0.000 5.723 -6.369) 8.562 1.205 ( 0.000 2.826 -2.418) 3.719 1.244 ( 0.000 6.615 -5.890) 8.857 1.326 ( 0.000 -3.591 -3.410) 4.952 1.345 ( 0.000 0.088 5.578) 5.579 1.407 ( 0.000 -1.793 -0.748) 1.943 1.412 ( 0.000 -2.833 -11.219) 11.571 1.496 ( 0.000 -3.699 0.075) 3.699 1.542 ( 0.000 -2.695 4.557) 5.294 1.569 ( 0.000 -3.070 -5.499) 6.298 1.604 ( 0.000 -1.373 -1.859) 2.311 1.604 ( 0.000 -4.339 0.446) 4.362 1.639 ( 0.000 -7.887 -1.309) 7.995 1.650 ( 0.000 -3.023 -1.198) 3.251 1.662 ( 0.000 -2.632 -3.182) 4.130 1.690 ( 0.000 -1.345 1.044) 1.703 1.722 ( 0.000 1.704 1.519) 2.282 1.733 ( 0.000 -0.104 -3.884) 3.885 1.754 ( 0.000 3.535 -1.136) 3.713 1.817 ( 0.000 6.383 1.200) 6.495 1.844 ( 0.000 5.230 -1.890) 5.561 1.850 ( 0.000 1.157 3.476) 3.664 1.916 ( 0.000 0.824 -3.696) 3.787 1.952 ( 0.000 1.987 3.423) 3.958 1.989 ( 0.000 -0.003 3.456) 3.456 1.997 ( 0.000 -0.850 3.852) 3.944 2.009 ( 0.000 -0.428 -2.095) 2.138 2.023 ( 0.000 3.958 1.303) 4.167 2.034 ( 0.000 0.987 1.950) 2.185 2.048 ( 0.000 0.640 1.819) 1.928 2.061 ( 0.000 0.261 -0.207) 0.333 2.068 ( 0.000 -3.203 -3.047) 4.420 2.081 ( 0.000 -2.308 1.311) 2.655 2.086 ( 0.000 -0.273 -4.143) 4.152 2.112 ( 0.000 -4.854 -1.466) 5.071 2.155 ( 0.000 -0.566 5.084) 5.115 2.183 ( 0.000 -1.327 1.745) 2.192 2.195 ( 0.000 1.104 -0.842) 1.388 2.211 ( 0.000 -1.466 -1.071) 1.815 2.285 ( 0.000 1.686 1.843) 2.497 2.302 ( 0.000 1.161 6.763) 6.862 2.312 ( 0.000 2.992 2.635) 3.986 2.322 ( 0.000 0.269 3.484) 3.495 2.324 ( 0.000 -1.510 -1.940) 2.458 2.341 ( 0.000 0.961 0.716) 1.199 2.351 ( 0.000 -2.603 -0.912) 2.758 2.381 ( 0.000 -2.278 8.577) 8.875 2.385 ( 0.000 3.701 0.100) 3.702 2.386 ( 0.000 2.821 -3.674) 4.632 2.435 ( 0.000 2.592 -3.737) 4.548 2.503 ( 0.000 4.035 0.863) 4.126 2.518 ( 0.000 1.000 -0.172) 1.015 2.535 ( 0.000 1.131 -0.098) 1.135 2.580 ( 0.000 2.569 -1.876) 3.181 2.590 ( 0.000 2.608 1.707) 3.117 2.613 ( 0.000 0.389 -6.224) 6.236 2.617 ( 0.000 2.883 -0.895) 3.019 2.647 ( 0.000 -0.503 2.459) 2.510 2.691 ( 0.000 -0.536 5.888) 5.912 2.722 ( 0.000 -2.547 -4.676) 5.325 2.778 ( 0.000 2.403 -1.427) 2.795 2.793 ( 0.000 1.171 -3.722) 3.902 2.794 ( 0.000 -0.170 2.232) 2.239 2.814 ( 0.000 -1.043 -6.472) 6.555 2.859 ( 0.000 0.301 -4.350) 4.360 2.863 ( 0.000 -2.484 1.067) 2.703 2.884 ( 0.000 -3.941 -0.923) 4.048 2.893 ( 0.000 -3.031 3.577) 4.689 2.956 ( 0.000 -3.115 -2.989) 4.317 2.977 ( 0.000 1.865 1.688) 2.515 2.989 ( 0.000 -3.067 -0.081) 3.068 2.990 ( 0.000 -2.502 0.148) 2.506 3.006 ( 0.000 3.217 -1.410) 3.512 3.047 ( 0.000 -3.593 0.813) 3.684 3.061 ( 0.000 0.857 -0.115) 0.864 3.063 ( 0.000 -5.060 2.796) 5.782 3.063 ( 0.000 0.613 1.412) 1.539 3.083 ( 0.000 -1.759 -0.849) 1.953 3.105 ( 0.000 -4.086 -0.851) 4.174 3.143 ( 0.000 1.155 1.872) 2.200 3.156 ( 0.000 2.524 -0.354) 2.548 3.204 ( 0.000 4.862 0.376) 4.876 3.236 ( 0.000 1.263 -3.221) 3.460 3.242 ( 0.000 -1.245 1.402) 1.875 3.261 ( 0.000 -2.841 -1.025) 3.020 3.349 ( 0.000 3.001 4.162) 5.131 3.398 ( 0.000 -1.730 -1.131) 2.067 3.415 ( 0.000 -2.515 2.152) 3.310 3.456 ( 0.000 -0.127 -1.297) 1.303 3.468 ( 0.000 0.102 3.675) 3.677 3.506 ( 0.000 0.537 -0.881) 1.032 3.511 ( 0.000 0.296 0.624) 0.690 3.538 ( 0.000 3.502 -2.490) 4.297 3.555 ( 0.000 0.862 2.723) 2.856 3.592 ( 0.000 -0.580 -1.067) 1.214 3.641 ( 0.000 1.489 3.026) 3.372 3.693 ( 0.000 -1.252 -0.531) 1.360 3.711 ( 0.000 -2.597 -1.987) 3.271 3.733 ( 0.000 2.977 -8.034) 8.568 3.847 ( 0.000 -1.923 0.931) 2.136 3.871 ( 0.000 0.072 -2.862) 2.863 3.913 ( 0.000 -0.920 -0.125) 0.928 3.916 ( 0.000 -1.498 -0.334) 1.534 4.234 ( 0.000 0.971 3.248) 3.389 4.238 ( 0.000 -0.299 8.703) 8.708 4.286 ( 0.000 1.848 -2.429) 3.052 4.347 ( 0.000 0.435 -4.829) 4.848 4.959 ( 0.000 2.860 0.747) 2.956 4.974 ( 0.000 3.140 -0.918) 3.272 5.000 ( 0.000 -0.092 2.269) 2.271 5.010 ( 0.000 0.178 1.769) 1.778 5.033 ( 0.000 0.525 -0.699) 0.874 5.047 ( 0.000 -1.115 -2.917) 3.123 5.095 ( 0.000 1.569 0.953) 1.836 5.111 ( 0.000 -2.310 0.643) 2.397 5.120 ( 0.000 -2.003 -0.341) 2.032 5.129 ( 0.000 1.073 -3.170) 3.347 5.183 ( 0.000 -1.681 0.333) 1.714 5.195 ( 0.000 -1.486 -1.102) 1.850 5.228 ( 0.000 1.441 1.638) 2.182 5.259 ( 0.000 3.727 -2.243) 4.350 5.323 ( 0.000 -1.500 3.510) 3.817 5.376 ( 0.000 -1.234 -2.423) 2.719 6.078 ( 0.000 1.621 0.688) 1.761 6.090 ( 0.000 2.364 -0.566) 2.430 6.135 ( 0.000 1.015 2.693) 2.878 6.148 ( 0.000 -1.058 1.295) 1.672 6.194 ( 0.000 1.200 -3.710) 3.899 6.196 ( 0.000 1.023 -4.752) 4.861 6.279 ( 0.000 -4.359 -0.262) 4.367 6.283 ( 0.000 -4.772 -0.538) 4.803 7.392 ( 0.000 0.622 6.127) 6.159 7.434 ( 0.000 -0.640 5.248) 5.286 7.473 ( 0.000 3.502 -3.611) 5.030 7.534 ( 0.000 0.935 -5.894) 5.967 7.560 ( 0.000 7.001 3.498) 7.827 7.639 ( 0.000 5.625 -5.953) 8.190 7.815 ( 0.000 -3.818 1.627) 4.150 7.817 ( 0.000 -3.731 1.266) 3.940 8.007 ( 0.000 0.952 1.431) 1.719 8.053 ( 0.000 0.810 -3.710) 3.798 8.069 ( 0.000 -1.277 -0.710) 1.461 8.083 ( 0.000 -0.400 -2.484) 2.516 8.513 ( 0.000 5.363 6.011) 8.056 8.604 ( 0.000 4.402 -2.346) 4.989 8.696 ( 0.000 -1.193 5.558) 5.685 8.771 ( 0.000 2.099 -1.589) 2.633 8.969 ( 0.000 -2.963 6.065) 6.750 9.115 ( 0.000 2.682 -8.875) 9.271 9.163 ( 0.000 -14.333 21.172) 25.568 9.425 ( 0.000 -9.269 -9.506) 13.277 9.584 ( 0.000 1.316 0.741) 1.510 9.590 ( 0.000 2.140 0.083) 2.141 9.640 ( 0.000 -0.155 4.525) 4.527 9.741 ( 0.000 -4.363 -7.017) 8.262 13.221 ( 0.000 0.818 5.569) 5.629 13.298 ( 0.000 0.405 -2.933) 2.961 13.327 ( 0.000 -1.490 3.313) 3.633 13.333 ( 0.000 0.795 0.525) 0.952 13.346 ( 0.000 2.835 -0.984) 3.001 13.383 ( 0.000 -1.794 -2.377) 2.978 13.403 ( 0.000 1.590 0.521) 1.673 13.411 ( 0.000 -1.899 0.956) 2.126 13.427 ( 0.000 0.582 -2.790) 2.850 13.439 ( 0.000 -0.550 -2.290) 2.355 13.564 ( 0.000 -4.001 0.661) 4.056 13.586 ( 0.000 -4.990 -2.008) 5.379 13.819 ( 0.000 12.787 18.241) 22.276 14.077 ( 0.000 -1.229 9.133) 9.215 14.233 ( 0.000 14.000 -31.841) 34.783 14.233 ( 0.000 4.476 -8.371) 9.493 15.012 ( 0.000 2.693 5.634) 6.245 15.119 ( 0.000 4.210 -6.246) 7.532 15.311 ( 0.000 -13.273 10.798) 17.111 15.419 ( 0.000 -7.873 -4.251) 8.948 15.548 ( 0.000 1.455 3.510) 3.800 15.600 ( 0.000 1.248 -2.321) 2.635 15.612 ( 0.000 -1.284 5.775) 5.916 15.678 ( 0.000 -2.057 -2.265) 3.060 ======================= Grid point 43 (18/24) ======================= q-point: ( 0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 9.469 9.074 6.188) 14.501 0.575 ( 9.286 9.002 9.718) 16.178 0.683 ( 6.712 6.070 -8.438) 12.373 0.747 ( 8.561 5.348 -9.926) 14.157 0.926 ( 13.052 5.147 10.831) 17.724 1.012 ( 4.456 -1.555 5.408) 7.178 1.028 ( 2.888 -6.750 5.182) 8.986 1.083 ( 5.318 -1.459 0.608) 5.548 1.107 ( 2.378 -3.294 4.725) 6.232 1.135 ( 4.853 1.118 -0.648) 5.022 1.179 ( 3.407 1.386 0.443) 3.705 1.187 ( 5.665 -3.506 -3.834) 7.687 1.200 ( 4.889 -1.859 -0.330) 5.241 1.230 ( 2.864 0.609 -1.957) 3.522 1.245 ( 5.613 1.230 -2.368) 6.215 1.292 ( 4.589 6.550 -6.206) 10.123 1.374 ( 2.114 -1.356 -2.941) 3.868 1.406 ( 4.409 -0.662 2.307) 5.020 1.431 ( 2.368 -0.567 -5.027) 5.586 1.457 ( 2.202 -1.458 -0.486) 2.685 1.502 ( -0.513 -3.328 1.445) 3.664 1.525 ( 0.833 -1.934 3.069) 3.722 1.584 ( -0.466 -2.208 -1.519) 2.720 1.589 ( -0.008 -4.109 -1.227) 4.288 1.606 ( -0.809 -2.562 0.949) 2.849 1.624 ( 3.148 -1.601 -4.756) 5.924 1.645 ( 0.125 -1.572 -1.582) 2.234 1.654 ( 1.253 2.188 -4.312) 4.994 1.676 ( -1.024 3.845 0.889) 4.077 1.718 ( -1.155 1.429 -3.677) 4.110 1.772 ( 0.808 1.555 2.383) 2.958 1.799 ( 2.599 -0.799 1.292) 3.010 1.828 ( -0.089 -0.457 -0.726) 0.863 1.845 ( -2.712 2.851 -3.564) 5.309 1.883 ( 1.031 7.531 2.075) 7.880 1.907 ( -1.169 4.497 1.495) 4.881 1.932 ( -0.204 -0.997 -0.715) 1.244 1.952 ( -2.283 -0.805 -0.844) 2.563 1.968 ( -2.272 0.105 1.089) 2.522 1.982 ( 0.966 -1.268 0.518) 1.676 2.006 ( -0.482 -1.392 1.118) 1.850 2.025 ( 0.737 -3.306 0.056) 3.388 2.045 ( -1.166 0.830 0.140) 1.438 2.058 ( -0.351 -0.424 0.145) 0.569 2.082 ( 0.527 0.137 -0.615) 0.821 2.088 ( -0.738 -0.745 0.050) 1.050 2.120 ( 2.238 -1.076 1.780) 3.055 2.154 ( -0.059 -1.467 -1.462) 2.072 2.162 ( 1.378 -3.109 0.317) 3.416 2.167 ( -1.224 -1.231 0.712) 1.876 2.205 ( -1.403 -2.413 3.304) 4.325 2.214 ( 1.555 -1.244 3.068) 3.658 2.237 ( -1.721 -1.527 -0.981) 2.501 2.251 ( -0.839 1.267 1.260) 1.974 2.286 ( 0.088 2.381 -1.168) 2.653 2.301 ( -1.029 2.518 -0.961) 2.885 2.322 ( -0.551 0.503 1.589) 1.755 2.346 ( -0.064 -0.872 -1.135) 1.433 2.378 ( 0.781 1.836 2.446) 3.156 2.390 ( 1.644 1.130 4.635) 5.046 2.412 ( 1.924 -0.374 1.707) 2.599 2.417 ( -0.908 5.170 -1.004) 5.344 2.464 ( 1.554 2.106 0.213) 2.626 2.492 ( -0.289 0.020 -1.106) 1.143 2.500 ( -1.044 0.186 2.231) 2.470 2.529 ( -0.447 0.075 1.382) 1.454 2.573 ( -0.567 1.462 -2.828) 3.234 2.596 ( 1.702 1.479 -0.178) 2.262 2.613 ( -1.006 -0.279 -0.027) 1.044 2.626 ( 0.010 -0.350 -1.611) 1.649 2.653 ( 0.194 -0.632 1.090) 1.275 2.683 ( -0.423 -0.944 1.617) 1.919 2.723 ( -0.815 -1.792 -2.773) 3.401 2.751 ( -3.072 0.973 0.089) 3.224 2.763 ( -1.974 0.714 -1.709) 2.707 2.788 ( -0.335 -0.350 0.502) 0.698 2.807 ( -1.672 -0.164 -2.183) 2.755 2.837 ( -2.246 0.348 1.908) 2.968 2.849 ( -0.241 -2.419 -1.544) 2.879 2.868 ( 0.107 -0.421 1.168) 1.246 2.891 ( -0.799 1.031 0.192) 1.318 2.899 ( -1.913 0.118 -1.540) 2.458 2.926 ( -0.599 -0.789 -3.784) 3.911 2.930 ( -2.226 0.595 -2.906) 3.708 2.985 ( -1.116 -1.774 0.594) 2.178 2.999 ( -1.347 -3.437 -0.703) 3.757 3.039 ( -1.504 -0.343 1.578) 2.207 3.059 ( -0.512 -0.273 -0.231) 0.625 3.075 ( -0.744 -0.280 2.512) 2.634 3.095 ( -0.496 -4.099 1.852) 4.525 3.104 ( 1.516 -0.721 0.784) 1.853 3.141 ( 3.403 1.352 -3.098) 4.797 3.168 ( 1.476 0.456 1.159) 1.931 3.190 ( 0.173 1.405 -0.351) 1.458 3.203 ( 1.844 0.225 -0.075) 1.859 3.214 ( 1.240 -0.730 -1.428) 2.027 3.259 ( 0.111 -1.764 0.578) 1.860 3.277 ( 1.907 -1.541 -1.204) 2.731 3.353 ( -0.957 -0.863 1.279) 1.815 3.382 ( -1.821 -2.290 -1.728) 3.398 3.402 ( 0.733 1.093 2.552) 2.871 3.426 ( -0.180 2.130 0.267) 2.154 3.476 ( -1.203 1.567 1.391) 2.416 3.502 ( -1.337 1.725 0.490) 2.237 3.529 ( 1.613 1.720 2.602) 3.511 3.557 ( 1.980 1.627 -0.726) 2.664 3.584 ( 1.426 -1.053 0.412) 1.820 3.599 ( -0.043 -0.547 -0.718) 0.904 3.645 ( -0.610 -0.414 2.581) 2.684 3.702 ( 0.189 -1.181 -0.207) 1.214 3.712 ( -0.439 -1.609 -2.200) 2.760 3.731 ( -1.321 0.077 -5.685) 5.837 3.830 ( -2.522 -1.927 0.165) 3.178 3.834 ( -0.778 -1.836 -0.293) 2.015 3.894 ( -1.608 -1.586 0.258) 2.273 3.907 ( -0.896 -0.471 -1.731) 2.005 4.155 ( -4.989 2.616 6.628) 8.699 4.205 ( -2.660 0.612 2.388) 3.626 4.233 ( -4.933 1.871 -2.163) 5.702 4.260 ( -5.242 1.511 -3.061) 6.256 4.892 ( -6.133 2.422 0.427) 6.607 4.900 ( -6.759 2.176 -0.220) 7.104 4.910 ( -6.836 2.418 0.218) 7.254 4.913 ( -7.286 2.239 0.035) 7.623 4.996 ( -4.911 -1.882 0.095) 5.260 5.001 ( -4.909 -2.106 -0.469) 5.362 5.032 ( -6.662 -1.805 0.829) 6.952 5.046 ( -6.730 -1.653 -0.751) 6.971 5.157 ( 4.732 0.972 0.612) 4.870 5.171 ( 4.532 1.411 -0.860) 4.823 5.195 ( 2.754 0.066 1.545) 3.158 5.244 ( 3.744 -0.920 -4.201) 5.702 5.307 ( 5.609 0.669 0.780) 5.703 5.322 ( 5.619 2.191 -0.849) 6.091 5.420 ( 5.495 -3.768 4.554) 8.071 5.482 ( 6.791 -3.236 -2.681) 7.986 6.105 ( 1.478 2.427 0.176) 2.847 6.112 ( 1.704 1.822 -0.566) 2.558 6.150 ( 2.770 0.823 2.403) 3.758 6.200 ( 3.024 0.837 -1.243) 3.375 6.216 ( 4.178 -1.089 -0.510) 4.348 6.253 ( 3.663 -2.122 -2.699) 5.021 6.308 ( 2.392 -4.936 0.054) 5.486 6.323 ( 3.592 -4.238 -2.763) 6.205 7.414 ( 2.095 1.115 5.463) 5.957 7.463 ( 2.690 0.129 2.742) 3.844 7.489 ( 1.121 2.522 -0.629) 2.831 7.533 ( 2.122 2.317 -3.477) 4.686 7.644 ( 4.139 4.751 2.000) 6.611 7.697 ( 5.982 4.661 -4.260) 8.698 7.838 ( -0.728 -1.253 -0.059) 1.451 7.851 ( 1.894 -2.546 -0.598) 3.229 7.995 ( -1.549 0.102 1.967) 2.505 8.028 ( 0.469 0.702 -1.092) 1.380 8.067 ( -0.154 -0.152 -1.708) 1.722 8.072 ( 0.227 0.412 -1.167) 1.259 8.519 ( 0.859 2.535 3.460) 4.375 8.551 ( -2.879 4.560 1.449) 5.584 8.697 ( -1.471 -2.554 3.127) 4.297 8.759 ( -1.754 1.189 -2.379) 3.186 8.941 ( -4.517 -3.878 8.541) 10.411 9.029 ( -5.569 -1.016 5.202) 7.688 9.089 ( -3.885 -2.184 -1.094) 4.589 9.261 ( -12.546 -5.143 -10.264) 17.006 9.543 ( -5.449 1.438 0.987) 5.721 9.552 ( -4.131 2.127 -0.185) 4.650 9.575 ( -4.158 -0.609 3.828) 5.685 9.639 ( -6.134 -1.110 -3.228) 7.020 13.213 ( 1.395 3.333 2.197) 4.229 13.252 ( -0.995 1.950 -1.946) 2.929 13.310 ( -0.681 0.473 1.657) 1.853 13.322 ( 0.140 0.313 2.554) 2.577 13.343 ( 0.209 1.776 -2.407) 2.998 13.378 ( -0.108 -1.281 -3.192) 3.441 13.465 ( 5.525 3.123 0.565) 6.372 13.483 ( 3.050 -3.295 3.004) 5.402 13.485 ( 4.673 2.723 -1.786) 5.696 13.537 ( 4.585 -4.080 -3.301) 6.969 13.691 ( 8.378 -5.057 1.704) 9.933 13.715 ( 9.694 -6.001 -1.158) 11.460 13.938 ( 6.863 6.318 11.778) 15.024 14.123 ( 3.796 1.684 5.503) 6.894 14.142 ( -0.285 6.257 -3.903) 7.380 14.412 ( 8.833 -0.600 -23.480) 25.094 15.018 ( 0.601 2.393 4.897) 5.483 15.113 ( -0.515 3.755 -5.601) 6.763 15.257 ( -4.038 -9.632 10.923) 15.113 15.375 ( -3.810 -6.779 -4.557) 9.014 15.477 ( -6.223 1.500 4.095) 7.600 15.534 ( -5.883 0.837 -1.366) 6.098 15.536 ( -5.786 0.237 2.518) 6.314 15.581 ( -7.277 -0.070 -1.680) 7.468 ======================= Grid point 44 (19/24) ======================= q-point: ( 0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 11.084 5.824 3.355) 12.963 0.804 ( 11.029 6.505 6.514) 14.366 0.859 ( 9.598 3.531 -4.750) 11.276 0.941 ( 9.456 2.943 -7.145) 12.212 1.055 ( 2.779 -3.199 0.980) 4.350 1.079 ( 2.765 -1.522 -1.053) 3.327 1.125 ( 3.193 -0.827 5.685) 6.573 1.179 ( 4.076 -4.364 4.639) 7.562 1.223 ( 1.272 -0.768 -4.195) 4.451 1.238 ( 4.541 -2.432 -1.872) 5.481 1.262 ( 1.416 -0.828 0.268) 1.662 1.277 ( 6.677 -2.507 1.297) 7.249 1.316 ( 2.912 -0.357 -0.539) 2.983 1.326 ( 3.516 1.085 -2.600) 4.505 1.387 ( 5.129 2.280 1.153) 5.730 1.395 ( 2.096 0.124 1.122) 2.380 1.411 ( 1.637 1.707 0.260) 2.379 1.438 ( -0.574 -0.497 -1.486) 1.669 1.470 ( 2.446 -0.227 1.363) 2.810 1.490 ( 0.927 -1.335 1.709) 2.358 1.513 ( 2.890 2.272 0.040) 3.676 1.583 ( 1.862 -0.522 -4.468) 4.868 1.595 ( 0.363 -1.362 2.090) 2.521 1.611 ( -0.285 1.390 1.882) 2.357 1.629 ( 1.191 -0.315 -2.424) 2.719 1.634 ( 2.169 0.117 3.002) 3.706 1.654 ( 2.472 2.769 -0.144) 3.715 1.686 ( 3.273 0.103 0.954) 3.411 1.709 ( -0.958 3.289 -0.979) 3.563 1.732 ( 0.805 2.220 -2.728) 3.608 1.747 ( -0.668 3.546 -0.252) 3.617 1.769 ( 0.306 1.817 -3.245) 3.732 1.814 ( -1.687 1.040 -0.534) 2.052 1.826 ( 1.016 0.482 -1.899) 2.207 1.867 ( 1.042 1.999 2.251) 3.186 1.889 ( 1.977 1.564 -0.369) 2.548 1.903 ( -0.465 -1.148 0.386) 1.298 1.936 ( -0.826 -3.892 -2.490) 4.694 1.973 ( 0.145 -2.190 1.319) 2.561 1.992 ( -1.100 -3.510 -0.421) 3.702 2.021 ( 0.293 0.079 1.099) 1.140 2.038 ( 0.641 -1.374 0.366) 1.560 2.047 ( 1.217 -1.993 -1.006) 2.543 2.059 ( -0.129 1.576 -1.474) 2.162 2.079 ( 1.300 0.811 2.513) 2.943 2.108 ( -0.654 0.205 0.524) 0.863 2.112 ( -1.845 -2.297 1.122) 3.152 2.125 ( -0.022 0.173 0.129) 0.217 2.143 ( 0.369 -0.232 -1.792) 1.844 2.172 ( -1.200 -2.130 -3.175) 4.007 2.176 ( -1.561 -0.340 -0.073) 1.599 2.197 ( -1.580 -2.158 -1.143) 2.909 2.210 ( 0.860 1.374 3.482) 3.841 2.270 ( -2.040 1.879 0.284) 2.789 2.282 ( 0.517 -1.844 1.751) 2.595 2.313 ( 0.159 -0.031 0.934) 0.948 2.330 ( -1.841 0.922 -1.618) 2.619 2.350 ( 0.778 -0.327 -2.475) 2.615 2.385 ( -0.418 1.601 1.382) 2.155 2.394 ( 0.538 4.840 1.532) 5.105 2.428 ( 0.369 0.801 2.281) 2.446 2.431 ( -1.162 -1.032 1.153) 1.935 2.461 ( 0.303 -1.582 1.529) 2.221 2.487 ( -0.804 -2.671 -2.021) 3.444 2.510 ( 0.753 3.153 -1.259) 3.477 2.527 ( -4.298 -0.947 -1.095) 4.535 2.544 ( 0.883 -0.388 -0.871) 1.300 2.563 ( -0.589 -0.252 -1.291) 1.441 2.601 ( 1.419 -0.684 6.275) 6.469 2.624 ( 0.628 0.429 1.998) 2.138 2.642 ( -0.811 -1.482 -1.770) 2.446 2.691 ( 0.728 -0.839 1.020) 1.508 2.697 ( 0.080 1.227 4.986) 5.136 2.720 ( 0.089 2.136 -2.581) 3.351 2.761 ( -0.109 0.820 -3.849) 3.937 2.779 ( 0.610 0.127 -0.660) 0.908 2.786 ( -0.149 -2.258 -0.222) 2.274 2.809 ( -1.842 1.507 0.838) 2.523 2.829 ( -0.596 -1.207 -0.757) 1.544 2.839 ( -2.811 -1.523 -2.290) 3.932 2.854 ( 0.166 0.537 1.106) 1.241 2.891 ( 0.863 -1.227 -1.956) 2.465 2.928 ( 1.741 0.447 1.328) 2.235 2.952 ( 0.189 -0.877 -0.411) 0.986 2.964 ( -2.291 -1.361 -0.161) 2.670 2.994 ( 0.541 -1.773 -2.306) 2.959 3.013 ( -0.042 0.319 1.268) 1.308 3.039 ( -1.419 -0.122 1.333) 1.951 3.057 ( 1.261 1.797 -0.720) 2.311 3.071 ( -0.923 -1.379 0.511) 1.736 3.124 ( -1.113 -2.085 0.180) 2.371 3.134 ( 1.052 0.757 0.197) 1.311 3.210 ( -1.571 -0.489 -0.773) 1.818 3.219 ( 1.656 0.847 0.096) 1.862 3.239 ( -0.312 -1.476 0.583) 1.618 3.241 ( 1.193 -0.516 0.793) 1.523 3.274 ( 0.344 0.159 0.338) 0.508 3.303 ( -1.372 -0.705 -0.737) 1.710 3.318 ( 1.140 -1.052 -1.107) 1.906 3.333 ( -1.111 -1.051 -2.709) 3.110 3.412 ( -1.488 0.758 1.723) 2.399 3.436 ( 0.032 0.039 -0.716) 0.718 3.471 ( 1.367 1.982 1.423) 2.797 3.488 ( 0.543 2.561 0.244) 2.629 3.541 ( -2.679 1.502 1.097) 3.262 3.547 ( -2.681 1.012 0.712) 2.952 3.587 ( -1.130 0.798 2.333) 2.712 3.605 ( 0.438 -0.624 -0.120) 0.772 3.613 ( -0.488 -1.179 0.838) 1.527 3.662 ( -2.104 -5.094 -3.407) 6.480 3.689 ( -1.435 -1.874 -0.262) 2.375 3.704 ( -1.176 -1.238 -1.331) 2.165 3.792 ( -0.883 -0.879 1.399) 1.873 3.818 ( -0.877 -0.097 -1.352) 1.614 3.863 ( -1.154 -0.426 0.890) 1.518 3.884 ( -1.166 0.196 -1.417) 1.845 4.075 ( -2.420 2.195 3.071) 4.484 4.119 ( -4.059 1.840 -1.900) 4.845 4.149 ( -2.847 -0.549 0.897) 3.035 4.164 ( -4.027 0.188 -0.803) 4.111 4.730 ( -7.935 2.184 0.060) 8.230 4.731 ( -7.659 2.243 -0.023) 7.981 4.742 ( -7.887 2.439 0.510) 8.271 4.752 ( -7.622 2.506 -0.571) 8.044 4.852 ( -7.411 -2.132 0.494) 7.727 4.857 ( -7.733 -2.153 0.204) 8.030 4.865 ( -7.721 -1.889 0.064) 7.949 4.874 ( -8.285 -1.635 -0.706) 8.474 5.275 ( 5.575 0.648 0.426) 5.628 5.280 ( 4.238 0.646 1.557) 4.561 5.283 ( 4.979 1.309 0.066) 5.149 5.329 ( 3.687 -0.281 -3.740) 5.259 5.441 ( 6.316 0.394 0.060) 6.328 5.445 ( 5.266 1.653 -0.295) 5.528 5.510 ( 3.043 -2.234 4.857) 6.151 5.582 ( 2.466 -3.009 -3.373) 5.149 6.157 ( 3.521 2.775 0.264) 4.491 6.163 ( 3.548 2.800 -0.424) 4.539 6.242 ( 4.745 1.312 2.077) 5.343 6.280 ( 3.851 1.272 -1.929) 4.491 6.321 ( 4.976 -2.195 1.282) 5.587 6.340 ( 4.338 -3.937 -0.621) 5.891 6.370 ( 3.084 -4.334 0.592) 5.352 6.396 ( 2.725 -3.185 -2.590) 4.927 7.466 ( 2.354 2.012 4.968) 5.854 7.513 ( 0.906 3.377 2.697) 4.416 7.538 ( 3.650 0.391 0.394) 3.692 7.589 ( 2.436 1.431 -5.335) 6.036 7.722 ( 2.244 1.366 1.740) 3.151 7.785 ( 0.032 -0.858 -4.698) 4.776 7.801 ( -0.560 -2.476 0.620) 2.613 7.849 ( -1.546 -2.345 -2.198) 3.567 7.990 ( 2.523 4.620 1.744) 5.546 8.037 ( 0.818 2.243 -2.880) 3.741 8.100 ( 1.951 4.773 2.246) 5.625 8.116 ( 2.540 4.454 0.642) 5.167 8.507 ( -1.052 -0.762 3.669) 3.892 8.552 ( 1.679 -3.919 -1.695) 4.588 8.630 ( -4.253 -3.851 2.939) 6.447 8.679 ( -5.419 -3.338 -1.701) 6.588 8.824 ( -3.106 3.832 7.163) 8.697 8.942 ( -4.521 2.425 -5.635) 7.621 9.010 ( -3.291 -0.983 -0.186) 3.439 9.033 ( -7.202 -1.053 -3.011) 7.876 9.405 ( -6.025 0.913 2.444) 6.565 9.441 ( -5.443 1.166 -1.517) 5.770 9.469 ( -5.710 -1.270 1.431) 6.022 9.496 ( -7.317 -1.108 -1.451) 7.542 13.270 ( 2.331 0.017 0.499) 2.383 13.281 ( 3.839 2.051 -0.666) 4.403 13.302 ( 0.160 -1.417 2.159) 2.588 13.340 ( 1.106 3.460 0.343) 3.649 13.350 ( 0.223 1.452 -1.724) 2.265 13.368 ( -0.802 -0.437 -2.865) 3.007 13.512 ( 0.113 -1.529 4.292) 4.558 13.572 ( 1.249 0.571 -2.720) 3.047 13.627 ( 7.861 2.365 0.806) 8.249 13.639 ( 6.998 -0.036 -0.589) 7.023 13.803 ( 1.571 -3.224 2.967) 4.655 13.855 ( 1.890 -4.509 -2.920) 5.695 14.110 ( 10.886 3.487 1.287) 11.503 14.143 ( 5.854 7.431 -2.289) 9.733 14.320 ( 7.896 -3.447 10.505) 13.586 14.538 ( 2.482 -6.802 -14.243) 15.978 15.039 ( 1.532 1.886 3.107) 3.945 15.102 ( -0.308 2.801 -3.822) 4.748 15.185 ( -2.042 -4.473 7.300) 8.802 15.282 ( -4.350 -4.064 -3.881) 7.106 15.326 ( -7.172 1.429 3.203) 7.984 15.375 ( -8.114 1.265 -2.067) 8.468 15.399 ( -6.729 -0.908 1.616) 6.980 15.422 ( -7.384 -0.053 -0.980) 7.449 ======================= Grid point 45 (20/24) ======================= q-point: ( 0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 9.047 4.201 0.889) 10.015 1.004 ( 7.675 4.090 0.878) 8.741 1.071 ( 8.207 4.163 1.025) 9.259 1.101 ( 2.392 2.753 1.064) 3.799 1.117 ( 2.901 2.086 -1.656) 3.938 1.132 ( 0.286 4.652 -3.231) 5.671 1.168 ( 2.255 1.376 2.065) 3.352 1.203 ( -1.844 2.600 1.057) 3.358 1.211 ( -1.087 2.160 -2.181) 3.257 1.227 ( -0.927 1.101 -1.522) 2.095 1.285 ( -1.645 2.785 0.441) 3.264 1.297 ( -3.085 3.968 -0.737) 5.080 1.369 ( 0.527 -1.601 0.139) 1.691 1.375 ( 2.051 -1.636 1.029) 2.818 1.403 ( -2.958 -0.630 0.619) 3.087 1.413 ( -1.104 -1.279 -0.088) 1.692 1.428 ( 1.579 -4.029 0.467) 4.352 1.438 ( 0.789 -1.630 0.158) 1.818 1.462 ( -0.477 -1.997 -0.591) 2.136 1.478 ( -1.289 -2.242 -2.206) 3.399 1.549 ( 0.779 -0.917 1.516) 1.935 1.571 ( 0.409 -3.633 -0.771) 3.736 1.588 ( -2.996 0.164 1.579) 3.390 1.614 ( -1.773 -1.058 -1.503) 2.554 1.666 ( 4.238 1.165 3.606) 5.685 1.680 ( 1.965 0.765 1.857) 2.810 1.701 ( 0.511 -2.435 1.407) 2.858 1.725 ( 0.623 1.711 0.384) 1.861 1.736 ( 3.363 0.385 -3.333) 4.750 1.756 ( 1.073 1.546 -0.940) 2.103 1.768 ( 0.891 1.081 0.023) 1.401 1.804 ( 0.489 1.705 -1.994) 2.669 1.856 ( 4.301 -2.060 0.751) 4.827 1.882 ( 1.713 0.639 -0.780) 1.987 1.907 ( 0.446 -0.826 0.202) 0.960 1.912 ( 0.257 -2.395 -0.826) 2.546 1.933 ( 2.298 -1.428 1.616) 3.152 1.965 ( 0.844 -3.170 1.710) 3.700 1.973 ( 2.797 -3.010 -0.403) 4.129 1.980 ( 1.793 -1.993 0.554) 2.737 2.015 ( 0.132 -3.038 -0.882) 3.166 2.026 ( -1.209 -2.700 0.627) 3.024 2.046 ( -0.977 -2.083 -1.776) 2.906 2.057 ( -1.238 0.086 -0.284) 1.273 2.072 ( 0.576 1.785 -0.844) 2.057 2.085 ( -3.260 -1.352 -0.390) 3.551 2.099 ( -2.678 -1.144 -0.685) 2.992 2.103 ( -3.321 -2.835 -0.069) 4.367 2.139 ( 2.299 0.768 1.997) 3.140 2.157 ( 2.442 1.229 2.115) 3.456 2.185 ( 0.748 -0.037 1.058) 1.297 2.206 ( 1.529 1.193 -3.011) 3.581 2.221 ( -0.477 0.400 1.586) 1.703 2.240 ( -0.701 1.981 0.105) 2.104 2.263 ( -2.873 1.067 -1.010) 3.227 2.269 ( -3.073 0.083 -0.845) 3.188 2.301 ( 0.562 0.537 1.673) 1.845 2.332 ( -4.260 0.332 0.349) 4.287 2.335 ( -2.631 0.534 -0.357) 2.708 2.350 ( -4.302 1.193 0.069) 4.465 2.400 ( 1.997 0.032 -0.177) 2.005 2.408 ( 0.607 3.541 0.624) 3.646 2.438 ( 1.945 -1.328 -1.444) 2.762 2.476 ( -1.289 3.200 -2.909) 4.513 2.538 ( 1.903 -0.778 -0.776) 2.197 2.556 ( 2.078 1.947 -2.159) 3.573 2.563 ( 0.074 -1.137 1.827) 2.153 2.598 ( 0.061 -0.050 -0.859) 0.862 2.630 ( 4.339 1.359 0.574) 4.583 2.641 ( 1.211 0.981 -0.673) 1.698 2.684 ( 1.003 1.694 1.452) 2.447 2.701 ( -0.952 0.275 1.392) 1.709 2.710 ( 0.876 0.270 2.486) 2.650 2.735 ( 0.373 1.426 1.595) 2.172 2.746 ( -0.867 0.799 1.828) 2.175 2.764 ( -0.254 1.741 -1.285) 2.179 2.770 ( -0.453 0.700 -2.575) 2.706 2.794 ( 0.834 -2.527 1.413) 3.013 2.804 ( 0.717 -1.117 -2.122) 2.503 2.853 ( -0.776 -2.020 -2.033) 2.969 2.874 ( -0.371 -0.264 2.153) 2.201 2.885 ( -2.234 3.045 0.689) 3.839 2.913 ( -0.998 0.656 -1.331) 1.788 2.920 ( -0.543 1.399 -1.693) 2.263 2.991 ( 2.924 -3.139 1.751) 4.633 3.015 ( 1.352 -2.126 0.322) 2.540 3.025 ( -0.084 -0.461 -0.064) 0.473 3.032 ( 0.477 -1.577 0.928) 1.891 3.056 ( -0.038 1.633 -0.488) 1.704 3.079 ( 1.362 -1.150 -1.677) 2.447 3.112 ( -4.136 -1.773 1.830) 4.858 3.145 ( 0.986 0.686 -0.390) 1.263 3.162 ( -1.734 -0.557 1.553) 2.394 3.187 ( 0.284 -3.210 -1.282) 3.468 3.219 ( -0.161 -2.082 4.069) 4.574 3.243 ( 0.025 -0.255 0.836) 0.874 3.288 ( 0.250 -0.052 -1.224) 1.250 3.318 ( 0.629 0.969 -2.847) 3.073 3.337 ( 0.687 0.936 0.043) 1.162 3.344 ( 0.429 -0.083 -0.640) 0.775 3.369 ( -1.194 -1.444 -0.014) 1.874 3.402 ( -2.448 -1.013 -1.976) 3.305 3.420 ( -4.166 -1.243 0.545) 4.381 3.437 ( -4.384 -0.208 -0.980) 4.497 3.531 ( 2.638 1.542 1.521) 3.413 3.548 ( 2.655 0.482 -0.005) 2.698 3.582 ( -1.188 0.032 1.797) 2.155 3.595 ( -0.704 -0.305 0.829) 1.129 3.633 ( 1.010 -0.961 -0.586) 1.512 3.642 ( 0.290 -1.889 -2.086) 2.830 3.655 ( -1.457 -1.441 0.854) 2.220 3.672 ( -1.688 -1.676 -0.879) 2.536 3.802 ( 1.701 1.607 0.702) 2.443 3.812 ( 0.580 1.672 -0.374) 1.809 3.837 ( -1.371 1.557 0.634) 2.169 3.849 ( -2.170 1.933 -0.691) 2.987 4.054 ( 0.480 -0.151 1.263) 1.359 4.073 ( -0.390 -0.549 -0.577) 0.887 4.092 ( -2.372 -0.687 0.011) 2.470 4.099 ( -1.920 -1.314 -0.415) 2.364 4.605 ( -3.179 1.925 0.381) 3.736 4.610 ( -3.431 1.834 0.517) 3.925 4.614 ( -3.122 2.063 -0.347) 3.758 4.623 ( -3.751 1.886 -0.672) 4.252 4.727 ( -3.393 -1.538 0.713) 3.793 4.729 ( -3.484 -1.600 0.669) 3.892 4.740 ( -3.427 -1.654 -0.523) 3.841 4.740 ( -3.545 -1.428 -0.686) 3.883 5.348 ( 1.933 0.970 1.320) 2.534 5.354 ( 1.529 1.198 0.853) 2.121 5.367 ( 2.571 0.370 -0.795) 2.716 5.382 ( 1.032 0.088 -2.181) 2.414 5.528 ( 2.498 0.543 1.318) 2.876 5.548 ( 0.524 -0.720 3.120) 3.245 5.553 ( 3.811 -0.780 -1.421) 4.141 5.599 ( -0.631 -1.809 -2.535) 3.178 6.246 ( 4.265 2.567 0.490) 5.002 6.256 ( 4.601 2.871 -0.634) 5.460 6.301 ( -0.065 1.588 1.102) 1.934 6.322 ( -0.728 1.807 -1.177) 2.276 6.403 ( 2.413 -2.170 1.360) 3.519 6.413 ( 1.713 -3.471 0.570) 3.913 6.425 ( 1.956 -3.131 -0.430) 3.717 6.435 ( 0.978 -2.329 -1.250) 2.819 7.502 ( 1.071 2.867 4.962) 5.830 7.517 ( -0.350 3.384 5.047) 6.086 7.600 ( 1.915 1.472 -4.285) 4.919 7.619 ( 0.201 1.736 -6.159) 6.402 7.737 ( 0.195 -2.899 1.187) 3.138 7.756 ( -1.412 -4.238 2.568) 5.152 7.805 ( 0.548 -4.597 -3.987) 6.110 7.823 ( -0.976 -3.736 -2.295) 4.492 8.054 ( 2.754 7.004 1.463) 7.667 8.086 ( 1.814 7.357 0.483) 7.593 8.109 ( 0.124 8.056 0.134) 8.058 8.141 ( -0.635 7.189 -1.050) 7.293 8.507 ( 0.838 -5.864 4.288) 7.313 8.543 ( -2.810 -5.760 3.143) 7.138 8.571 ( -0.199 -5.733 -2.473) 6.246 8.588 ( -2.296 -4.951 -1.462) 5.650 8.818 ( 2.026 5.624 4.029) 7.209 8.895 ( -3.320 2.701 0.432) 4.302 8.906 ( -0.568 2.445 -2.911) 3.844 8.956 ( -2.920 -0.153 -3.303) 4.411 9.321 ( -1.354 -0.225 2.006) 2.431 9.352 ( -2.561 -0.643 -1.210) 2.904 9.360 ( -4.328 -0.776 0.105) 4.398 9.366 ( -3.235 -1.440 -0.361) 3.559 13.304 ( 0.738 -0.652 1.393) 1.706 13.316 ( 1.433 -0.711 0.353) 1.638 13.323 ( -0.791 -0.152 -0.280) 0.853 13.341 ( -1.113 -0.934 -2.433) 2.834 13.389 ( 3.383 1.637 0.988) 3.886 13.409 ( 5.571 0.191 -1.135) 5.688 13.472 ( -3.607 -1.901 3.660) 5.479 13.528 ( -4.783 -2.765 -2.667) 6.135 13.768 ( 4.381 3.519 1.341) 5.777 13.775 ( 4.472 4.671 1.330) 6.602 13.826 ( 0.993 2.172 -0.378) 2.418 13.854 ( -0.879 3.312 -2.797) 4.423 14.311 ( 7.539 0.224 1.827) 7.761 14.346 ( 10.137 -1.670 -1.939) 10.455 14.404 ( -0.403 -3.324 5.685) 6.598 14.512 ( -4.869 -5.610 -6.124) 9.627 15.092 ( 3.683 1.558 0.911) 4.101 15.112 ( 1.555 2.023 -1.302) 2.864 15.169 ( -1.961 0.130 1.633) 2.555 15.198 ( -5.003 0.597 -1.358) 5.218 15.206 ( -1.552 -0.432 2.305) 2.812 15.240 ( -1.717 -1.731 -1.319) 2.772 15.273 ( -4.747 -1.530 0.622) 5.026 15.283 ( -5.140 -1.284 -0.406) 5.314 ======================= Grid point 49 (21/24) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 -0.738 4.722) 4.779 0.684 ( 0.000 0.738 4.722) 4.779 0.748 ( 0.000 -4.030 0.762) 4.101 0.748 ( 0.000 4.030 0.762) 4.101 0.839 ( 0.000 -2.755 4.197) 5.021 0.839 ( 0.000 2.755 4.197) 5.021 0.956 ( 0.000 -1.605 -6.322) 6.523 0.956 ( 0.000 1.605 -6.322) 6.523 0.995 ( 0.000 -4.036 7.535) 8.548 0.995 ( 0.000 4.036 7.535) 8.548 1.118 ( 0.000 -3.222 -4.182) 5.279 1.118 ( 0.000 3.222 -4.182) 5.279 1.229 ( 0.000 -0.268 3.687) 3.696 1.229 ( 0.000 0.268 3.687) 3.696 1.286 ( 0.000 -4.567 0.116) 4.568 1.286 ( 0.000 4.567 0.116) 4.568 1.351 ( 0.000 -8.058 -0.622) 8.082 1.351 ( 0.000 8.058 -0.622) 8.082 1.395 ( 0.000 -1.297 -2.879) 3.158 1.395 ( 0.000 1.297 -2.879) 3.158 1.450 ( 0.000 -3.188 -0.388) 3.211 1.450 ( 0.000 3.188 -0.388) 3.211 1.506 ( 0.000 -10.164 -8.137) 13.020 1.506 ( 0.000 10.164 -8.137) 13.020 1.558 ( 0.000 -2.106 2.207) 3.051 1.558 ( 0.000 2.106 2.207) 3.051 1.594 ( 0.000 -0.887 -2.375) 2.535 1.594 ( 0.000 0.887 -2.375) 2.535 1.743 ( 0.000 -0.287 -1.761) 1.785 1.743 ( 0.000 0.287 -1.761) 1.785 1.751 ( 0.000 -3.725 -2.127) 4.290 1.751 ( 0.000 3.725 -2.127) 4.290 1.892 ( 0.000 -2.035 0.664) 2.141 1.892 ( 0.000 2.035 0.664) 2.141 1.916 ( 0.000 -0.252 -1.512) 1.533 1.916 ( 0.000 0.252 -1.512) 1.533 1.961 ( 0.000 -3.650 0.791) 3.735 1.961 ( 0.000 3.650 0.791) 3.735 1.983 ( 0.000 -1.015 -1.214) 1.583 1.983 ( 0.000 1.015 -1.214) 1.583 2.003 ( 0.000 -0.660 3.400) 3.463 2.003 ( 0.000 0.660 3.400) 3.463 2.048 ( 0.000 -2.317 -1.372) 2.693 2.048 ( 0.000 2.317 -1.372) 2.693 2.096 ( 0.000 -1.940 4.676) 5.062 2.096 ( 0.000 1.940 4.676) 5.062 2.144 ( 0.000 -1.446 0.770) 1.639 2.144 ( 0.000 1.446 0.770) 1.639 2.182 ( 0.000 -0.471 0.719) 0.860 2.182 ( 0.000 0.471 0.719) 0.860 2.205 ( 0.000 -2.398 -0.349) 2.423 2.205 ( 0.000 2.398 -0.349) 2.423 2.224 ( 0.000 -2.904 1.210) 3.146 2.224 ( 0.000 2.904 1.210) 3.146 2.263 ( 0.000 -0.482 -2.536) 2.581 2.263 ( 0.000 0.482 -2.536) 2.581 2.340 ( 0.000 -0.379 12.712) 12.718 2.340 ( 0.000 0.379 12.712) 12.718 2.386 ( 0.000 -1.505 2.535) 2.948 2.386 ( 0.000 1.505 2.535) 2.948 2.436 ( 0.000 -0.906 -4.018) 4.118 2.436 ( 0.000 0.906 -4.018) 4.118 2.535 ( 0.000 -5.671 -5.183) 7.683 2.535 ( 0.000 5.671 -5.183) 7.683 2.558 ( 0.000 -0.005 1.531) 1.531 2.558 ( 0.000 0.005 1.531) 1.531 2.595 ( 0.000 -1.526 -1.320) 2.017 2.595 ( 0.000 1.526 -1.320) 2.017 2.629 ( 0.000 -1.498 2.692) 3.081 2.629 ( 0.000 1.498 2.692) 3.081 2.691 ( 0.000 -3.278 -3.904) 5.098 2.691 ( 0.000 3.278 -3.904) 5.098 2.763 ( 0.000 -3.658 -0.745) 3.733 2.763 ( 0.000 3.658 -0.745) 3.733 2.782 ( 0.000 -1.562 -2.971) 3.357 2.782 ( 0.000 1.562 -2.971) 3.357 2.826 ( 0.000 -0.350 1.662) 1.699 2.826 ( 0.000 0.350 1.662) 1.699 2.860 ( 0.000 -0.479 0.058) 0.483 2.860 ( 0.000 0.479 0.058) 0.483 2.885 ( 0.000 -2.502 -0.394) 2.532 2.885 ( 0.000 2.502 -0.394) 2.532 2.920 ( 0.000 -1.795 -1.601) 2.405 2.920 ( 0.000 1.795 -1.601) 2.405 2.970 ( 0.000 -0.222 2.083) 2.095 2.970 ( 0.000 0.222 2.083) 2.095 3.000 ( 0.000 -0.404 -1.270) 1.332 3.000 ( 0.000 0.404 -1.270) 1.332 3.079 ( 0.000 -0.076 1.219) 1.221 3.079 ( 0.000 0.076 1.219) 1.221 3.107 ( 0.000 -0.780 -1.617) 1.796 3.107 ( 0.000 0.780 -1.617) 1.796 3.174 ( 0.000 -4.142 1.326) 4.349 3.174 ( 0.000 4.142 1.326) 4.349 3.208 ( 0.000 -1.884 -2.618) 3.225 3.208 ( 0.000 1.884 -2.618) 3.225 3.291 ( 0.000 -4.576 1.567) 4.837 3.291 ( 0.000 4.576 1.567) 4.837 3.315 ( 0.000 -4.691 -1.104) 4.819 3.315 ( 0.000 4.691 -1.104) 4.819 3.447 ( 0.000 -2.268 3.883) 4.497 3.447 ( 0.000 2.268 3.883) 4.497 3.487 ( 0.000 -1.747 -1.273) 2.162 3.487 ( 0.000 1.747 -1.273) 2.162 3.547 ( 0.000 -2.834 3.650) 4.620 3.547 ( 0.000 2.834 3.650) 4.620 3.607 ( 0.000 -0.825 -0.714) 1.091 3.607 ( 0.000 0.825 -0.714) 1.091 3.645 ( 0.000 -2.204 0.673) 2.305 3.645 ( 0.000 2.204 0.673) 2.305 3.710 ( 0.000 -2.659 -4.319) 5.071 3.710 ( 0.000 2.659 -4.319) 5.071 3.864 ( 0.000 -2.503 0.843) 2.641 3.864 ( 0.000 2.503 0.843) 2.641 3.893 ( 0.000 -1.200 -2.926) 3.162 3.893 ( 0.000 1.200 -2.926) 3.162 4.243 ( 0.000 -0.256 5.927) 5.933 4.243 ( 0.000 0.256 5.927) 5.933 4.328 ( 0.000 -1.794 -3.726) 4.135 4.328 ( 0.000 1.794 -3.726) 4.135 5.003 ( 0.000 -0.245 1.125) 1.152 5.003 ( 0.000 0.245 1.125) 1.152 5.022 ( 0.000 -1.553 -0.768) 1.732 5.022 ( 0.000 1.553 -0.768) 1.732 5.048 ( 0.000 -2.943 0.458) 2.979 5.048 ( 0.000 2.943 0.458) 2.979 5.059 ( 0.000 -3.325 -0.500) 3.362 5.059 ( 0.000 3.325 -0.500) 3.362 5.138 ( 0.000 -2.363 0.494) 2.414 5.138 ( 0.000 2.363 0.494) 2.414 5.158 ( 0.000 -1.805 -1.968) 2.670 5.158 ( 0.000 1.805 -1.968) 2.670 5.278 ( 0.000 -2.653 3.524) 4.411 5.278 ( 0.000 2.653 3.524) 4.411 5.333 ( 0.000 -2.861 -2.763) 3.977 5.333 ( 0.000 2.861 -2.763) 3.977 6.119 ( 0.000 -1.777 2.583) 3.136 6.119 ( 0.000 1.777 2.583) 3.136 6.156 ( 0.000 -3.473 -0.819) 3.569 6.156 ( 0.000 3.473 -0.819) 3.569 6.182 ( 0.000 -3.834 0.513) 3.868 6.182 ( 0.000 3.834 0.513) 3.868 6.224 ( 0.000 -1.493 -4.671) 4.904 6.224 ( 0.000 1.493 -4.671) 4.904 7.415 ( 0.000 -1.125 6.889) 6.980 7.415 ( 0.000 1.125 6.889) 6.980 7.537 ( 0.000 -1.398 -7.143) 7.278 7.537 ( 0.000 1.398 -7.143) 7.278 7.706 ( 0.000 -6.251 2.484) 6.726 7.706 ( 0.000 6.251 2.484) 6.726 7.727 ( 0.000 -4.057 0.259) 4.065 7.727 ( 0.000 4.057 0.259) 4.065 8.036 ( 0.000 -1.629 0.308) 1.658 8.036 ( 0.000 1.629 0.308) 1.658 8.071 ( 0.000 -0.767 -3.509) 3.592 8.071 ( 0.000 0.767 -3.509) 3.592 8.630 ( 0.000 -4.856 6.179) 7.858 8.630 ( 0.000 4.856 6.179) 7.858 8.735 ( 0.000 -6.135 -4.832) 7.810 8.735 ( 0.000 6.135 -4.832) 7.810 8.977 ( 0.000 -4.907 14.900) 15.687 8.977 ( 0.000 4.907 14.900) 15.687 9.230 ( 0.000 -8.012 -12.907) 15.191 9.230 ( 0.000 8.012 -12.907) 15.191 9.617 ( 0.000 -1.614 2.401) 2.893 9.617 ( 0.000 1.614 2.401) 2.893 9.651 ( 0.000 -3.576 -1.481) 3.870 9.651 ( 0.000 3.576 -1.481) 3.870 13.279 ( 0.000 -3.082 3.695) 4.811 13.279 ( 0.000 3.082 3.695) 4.811 13.333 ( 0.000 -2.530 -1.747) 3.074 13.333 ( 0.000 2.530 -1.747) 3.074 13.367 ( 0.000 -2.016 1.133) 2.312 13.367 ( 0.000 2.016 1.133) 2.312 13.417 ( 0.000 -2.077 -5.075) 5.484 13.417 ( 0.000 2.077 -5.075) 5.484 13.464 ( 0.000 -4.563 0.571) 4.599 13.464 ( 0.000 4.563 0.571) 4.599 13.476 ( 0.000 -4.330 -0.800) 4.403 13.476 ( 0.000 4.330 -0.800) 4.403 14.013 ( 0.000 -5.524 15.970) 16.898 14.013 ( 0.000 5.524 15.970) 16.898 14.318 ( 0.000 -2.307 -18.546) 18.689 14.318 ( 0.000 2.307 -18.546) 18.689 15.105 ( 0.000 -6.488 9.438) 11.452 15.105 ( 0.000 6.488 9.438) 11.452 15.246 ( 0.000 -7.538 -6.929) 10.239 15.246 ( 0.000 7.538 -6.929) 10.239 15.584 ( 0.000 -1.654 3.716) 4.068 15.584 ( 0.000 1.654 3.716) 4.068 15.634 ( 0.000 -1.932 -2.059) 2.824 15.634 ( 0.000 1.932 -2.059) 2.824 ======================= Grid point 51 (22/24) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 5.588 -3.894 3.582) 7.696 0.748 ( 5.588 3.894 3.582) 7.696 0.805 ( 5.597 -0.662 0.989) 5.723 0.805 ( 5.597 0.662 0.989) 5.723 0.866 ( 3.265 -2.458 3.750) 5.546 0.866 ( 3.265 2.458 3.750) 5.546 0.999 ( 4.281 -3.905 -6.497) 8.705 0.999 ( 4.281 3.905 -6.497) 8.705 1.089 ( 5.605 -2.636 4.731) 7.794 1.089 ( 5.605 2.636 4.731) 7.794 1.184 ( 4.558 -0.972 -3.951) 6.110 1.184 ( 4.558 0.972 -3.951) 6.110 1.289 ( 4.020 -3.439 3.291) 6.231 1.289 ( 4.020 3.439 3.291) 6.231 1.329 ( 4.697 -1.374 0.386) 4.909 1.329 ( 4.697 1.374 0.386) 4.909 1.366 ( 1.787 -5.789 1.985) 6.376 1.366 ( 1.787 5.789 1.985) 6.376 1.428 ( 3.106 -2.472 -3.121) 5.049 1.428 ( 3.106 2.472 -3.121) 5.049 1.479 ( 1.980 -1.010 1.146) 2.501 1.479 ( 1.980 1.010 1.146) 2.501 1.545 ( 2.059 -5.753 -5.981) 8.550 1.545 ( 2.059 5.753 -5.981) 8.550 1.586 ( 3.169 -3.766 2.544) 5.541 1.586 ( 3.169 3.766 2.544) 5.541 1.635 ( 4.129 -1.853 -3.927) 5.992 1.635 ( 4.129 1.853 -3.927) 5.992 1.756 ( 1.182 -1.951 -1.733) 2.865 1.756 ( 1.182 1.951 -1.733) 2.865 1.773 ( 0.689 -1.822 -2.762) 3.380 1.773 ( 0.689 1.822 -2.762) 3.380 1.860 ( -0.940 -4.720 2.008) 5.215 1.860 ( -0.940 4.720 2.008) 5.215 1.901 ( -1.476 -3.187 -2.428) 4.270 1.901 ( -1.476 3.187 -2.428) 4.270 1.933 ( -3.180 -1.013 2.317) 4.063 1.933 ( -3.180 1.013 2.317) 4.063 1.966 ( -2.288 -1.629 -1.713) 3.290 1.966 ( -2.288 1.629 -1.713) 3.290 2.026 ( 0.969 -1.562 1.964) 2.690 2.026 ( 0.969 1.562 1.964) 2.690 2.049 ( 0.722 -2.604 -0.587) 2.765 2.049 ( 0.722 2.604 -0.587) 2.765 2.098 ( 0.845 -2.752 3.165) 4.278 2.098 ( 0.845 2.752 3.165) 4.278 2.134 ( -0.504 -0.320 0.534) 0.801 2.134 ( -0.504 0.320 0.534) 0.801 2.151 ( -1.999 -1.857 1.136) 2.955 2.151 ( -1.999 1.857 1.136) 2.955 2.179 ( -0.907 -3.509 -1.616) 3.968 2.179 ( -0.907 3.509 -1.616) 3.968 2.235 ( 0.801 -3.175 3.055) 4.478 2.235 ( 0.801 3.175 3.055) 4.478 2.291 ( 0.514 -1.963 -2.518) 3.234 2.291 ( 0.514 1.963 -2.518) 3.234 2.352 ( 0.010 -1.542 4.326) 4.593 2.352 ( 0.010 1.542 4.326) 4.593 2.391 ( -0.160 -3.304 2.331) 4.047 2.391 ( -0.160 3.304 2.331) 4.047 2.426 ( 1.526 -2.913 1.208) 3.503 2.426 ( 1.526 2.913 1.208) 3.503 2.525 ( -2.047 -2.385 -0.678) 3.215 2.525 ( -2.047 2.385 -0.678) 3.215 2.548 ( -1.433 -2.266 0.515) 2.730 2.548 ( -1.433 2.266 0.515) 2.730 2.576 ( -0.125 -2.136 -1.031) 2.375 2.576 ( -0.125 2.136 -1.031) 2.375 2.620 ( -1.757 -0.311 -0.974) 2.033 2.620 ( -1.757 0.311 -0.974) 2.033 2.634 ( -2.550 -3.118 -3.023) 5.036 2.634 ( -2.550 3.118 -3.023) 5.036 2.756 ( -0.985 -2.450 1.706) 3.144 2.756 ( -0.985 2.450 1.706) 3.144 2.778 ( -0.605 -1.595 -0.628) 1.818 2.778 ( -0.605 1.595 -0.628) 1.818 2.831 ( -1.873 -3.234 1.321) 3.964 2.831 ( -1.873 3.234 1.321) 3.964 2.847 ( -0.958 -1.879 -1.134) 2.395 2.847 ( -0.958 1.879 -1.134) 2.395 2.874 ( 0.196 -2.492 -0.871) 2.647 2.874 ( 0.196 2.492 -0.871) 2.647 2.906 ( 0.449 -0.300 -2.972) 3.021 2.906 ( 0.449 0.300 -2.972) 3.021 2.985 ( 0.371 -4.127 1.920) 4.567 2.985 ( 0.371 4.127 1.920) 4.567 3.004 ( 0.726 -3.757 0.411) 3.848 3.004 ( 0.726 3.757 0.411) 3.848 3.098 ( -0.640 -0.685 -0.515) 1.069 3.098 ( -0.640 0.685 -0.515) 1.069 3.116 ( 0.733 -0.833 -1.842) 2.150 3.116 ( 0.733 0.833 -1.842) 2.150 3.171 ( 0.952 -2.660 2.124) 3.535 3.171 ( 0.952 2.660 2.124) 3.535 3.216 ( 0.973 -1.517 -3.215) 3.686 3.216 ( 0.973 1.517 -3.215) 3.686 3.273 ( -0.679 -4.001 2.040) 4.542 3.273 ( -0.679 4.001 2.040) 4.542 3.307 ( -0.185 -3.768 -1.696) 4.136 3.307 ( -0.185 3.768 -1.696) 4.136 3.468 ( 1.152 -3.088 3.688) 4.946 3.468 ( 1.152 3.088 3.688) 4.946 3.503 ( 0.727 -3.632 -0.947) 3.823 3.503 ( 0.727 3.632 -0.947) 3.823 3.543 ( -0.202 -3.476 3.348) 4.830 3.543 ( -0.202 3.476 3.348) 4.830 3.595 ( -0.640 -2.346 -0.632) 2.512 3.595 ( -0.640 2.346 -0.632) 2.512 3.662 ( 0.320 -2.463 0.243) 2.496 3.662 ( 0.320 2.463 0.243) 2.496 3.709 ( -1.226 -1.815 -3.590) 4.205 3.709 ( -1.226 1.815 -3.590) 4.205 3.839 ( -1.713 -2.730 0.960) 3.363 3.839 ( -1.713 2.730 0.960) 3.363 3.864 ( -1.766 -2.951 -2.112) 4.036 3.864 ( -1.766 2.951 -2.112) 4.036 4.200 ( -3.436 -1.274 4.397) 5.724 4.200 ( -3.436 1.274 4.397) 5.724 4.265 ( -4.960 -0.891 -2.969) 5.849 4.265 ( -4.960 0.891 -2.969) 5.849 4.943 ( -5.724 -0.382 0.224) 5.741 4.943 ( -5.724 0.382 0.224) 5.741 4.950 ( -6.401 -0.200 -0.465) 6.421 4.950 ( -6.401 0.200 -0.465) 6.421 4.973 ( -6.517 -3.161 0.995) 7.311 4.973 ( -6.517 3.161 0.995) 7.311 4.988 ( -6.405 -3.374 -0.637) 7.267 4.988 ( -6.405 3.374 -0.637) 7.267 5.180 ( 4.020 -0.864 1.239) 4.295 5.180 ( 4.020 0.864 1.239) 4.295 5.212 ( 4.510 -1.663 -2.486) 5.412 5.212 ( 4.510 1.663 -2.486) 5.412 5.346 ( 5.404 -2.924 3.455) 7.049 5.346 ( 5.404 2.924 3.455) 7.049 5.400 ( 5.297 -4.204 -2.694) 7.279 5.400 ( 5.297 4.204 -2.694) 7.279 6.160 ( 3.382 -1.486 1.290) 3.913 6.160 ( 3.382 1.486 1.290) 3.913 6.176 ( 2.073 -3.353 -0.311) 3.954 6.176 ( 2.073 3.353 -0.311) 3.954 6.204 ( 2.401 -3.450 1.391) 4.428 6.204 ( 2.401 3.450 1.391) 4.428 6.254 ( 2.812 -2.413 -4.003) 5.455 6.254 ( 2.812 2.413 -4.003) 5.455 7.445 ( 2.727 -1.431 5.685) 6.466 7.445 ( 2.727 1.431 5.685) 6.466 7.542 ( 1.195 -1.543 -5.052) 5.415 7.542 ( 1.195 1.543 -5.052) 5.415 7.745 ( 2.981 -3.073 3.446) 5.496 7.745 ( 2.981 3.073 3.446) 5.496 7.807 ( 3.430 -1.109 -2.691) 4.499 7.807 ( 3.430 1.109 -2.691) 4.499 8.019 ( 0.482 -1.973 1.064) 2.292 8.019 ( 0.482 1.973 1.064) 2.292 8.058 ( -0.145 -0.793 -2.795) 2.909 8.058 ( -0.145 0.793 -2.795) 2.909 8.610 ( -2.127 -5.077 5.094) 7.500 8.610 ( -2.127 5.077 5.094) 7.500 8.688 ( -4.410 -6.789 -2.509) 8.476 8.688 ( -4.410 6.789 -2.509) 8.476 8.954 ( -1.528 -4.055 9.853) 10.764 8.954 ( -1.528 4.055 9.853) 10.764 9.147 ( -6.710 -5.065 -10.696) 13.605 9.147 ( -6.710 5.065 -10.696) 13.605 9.561 ( -4.972 -0.582 2.658) 5.668 9.561 ( -4.972 0.582 2.658) 5.668 9.598 ( -4.687 -2.175 -1.602) 5.410 9.598 ( -4.687 2.175 -1.602) 5.410 13.271 ( -0.489 -2.118 2.245) 3.125 13.271 ( -0.489 2.118 2.245) 3.125 13.312 ( -0.260 -3.335 -2.167) 3.986 13.312 ( -0.260 3.335 -2.167) 3.986 13.396 ( 2.947 -3.949 1.453) 5.137 13.396 ( 2.947 3.949 1.453) 5.137 13.434 ( 1.990 -4.300 -3.150) 5.689 13.434 ( 1.990 4.300 -3.150) 5.689 13.568 ( 6.476 -4.283 0.839) 7.809 13.568 ( 6.476 4.283 0.839) 7.809 13.579 ( 7.231 -4.609 -0.468) 8.588 13.579 ( 7.231 4.609 -0.468) 8.588 14.071 ( 5.408 -4.870 12.584) 14.537 14.071 ( 5.408 4.870 12.584) 14.537 14.318 ( 0.365 -7.500 -14.969) 16.747 14.318 ( 0.365 7.500 -14.969) 16.747 15.097 ( -0.497 -5.301 8.177) 9.758 15.097 ( -0.497 5.301 8.177) 9.758 15.225 ( -1.774 -6.551 -6.527) 9.416 15.225 ( -1.774 6.551 -6.527) 9.416 15.514 ( -5.914 -1.658 3.550) 7.094 15.514 ( -5.914 1.658 3.550) 7.094 15.563 ( -6.134 -1.349 -2.009) 6.594 15.563 ( -6.134 1.349 -2.009) 6.594 ======================= Grid point 53 (23/24) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 8.644 -4.895 1.937) 10.121 0.904 ( 8.644 4.895 1.937) 10.121 0.947 ( 6.866 -4.135 -2.403) 8.367 0.947 ( 6.866 4.135 -2.403) 8.367 1.003 ( 9.392 -6.121 6.184) 12.803 1.003 ( 9.392 6.121 6.184) 12.803 1.119 ( 6.547 -4.716 -5.335) 9.673 1.119 ( 6.547 4.716 -5.335) 9.673 1.191 ( 4.123 -3.239 1.618) 5.487 1.191 ( 4.123 3.239 1.618) 5.487 1.252 ( 1.804 -1.711 -3.663) 4.427 1.252 ( 1.804 1.711 -3.663) 4.427 1.350 ( 0.752 -4.164 2.579) 4.956 1.350 ( 0.752 4.164 2.579) 4.956 1.383 ( 1.566 -3.207 0.038) 3.569 1.383 ( 1.566 3.207 0.038) 3.569 1.453 ( 2.150 -2.305 1.713) 3.588 1.453 ( 2.150 2.305 1.713) 3.588 1.494 ( 0.588 -3.656 -0.835) 3.796 1.494 ( 0.588 3.656 -0.835) 3.796 1.528 ( 3.369 -0.495 0.521) 3.445 1.528 ( 3.369 0.495 0.521) 3.445 1.566 ( 0.330 -3.462 -2.624) 4.357 1.566 ( 0.330 3.462 -2.624) 4.357 1.663 ( 2.277 -1.996 4.738) 5.623 1.663 ( 2.277 1.996 4.738) 5.623 1.728 ( 1.795 -4.172 -1.403) 4.753 1.728 ( 1.795 4.172 -1.403) 4.753 1.749 ( -0.650 -1.210 -1.657) 2.152 1.749 ( -0.650 1.210 -1.657) 2.152 1.781 ( 0.960 -1.143 -3.661) 3.953 1.781 ( 0.960 1.143 -3.661) 3.953 1.832 ( -0.671 -2.764 0.707) 2.931 1.832 ( -0.671 2.764 0.707) 2.931 1.855 ( -0.724 -3.342 -2.066) 3.995 1.855 ( -0.724 3.342 -2.066) 3.995 1.928 ( -0.279 -2.283 1.249) 2.617 1.928 ( -0.279 2.283 1.249) 2.617 1.944 ( 2.245 -3.659 -0.459) 4.317 1.944 ( 2.245 3.659 -0.459) 4.317 2.001 ( -2.551 -1.935 2.594) 4.121 2.001 ( -2.551 1.935 2.594) 4.121 2.049 ( -1.379 -3.185 -1.314) 3.711 2.049 ( -1.379 3.185 -1.314) 3.711 2.073 ( -1.393 -2.232 2.753) 3.808 2.073 ( -1.393 2.232 2.753) 3.808 2.126 ( -1.565 -1.070 -1.523) 2.432 2.126 ( -1.565 1.070 -1.523) 2.432 2.168 ( 1.837 -3.977 0.506) 4.410 2.168 ( 1.837 3.977 0.506) 4.410 2.192 ( 1.686 -2.023 -0.344) 2.656 2.192 ( 1.686 2.023 -0.344) 2.656 2.247 ( 1.051 -0.557 -0.029) 1.190 2.247 ( 1.051 0.557 -0.029) 1.190 2.287 ( 0.172 -3.800 -2.114) 4.352 2.287 ( 0.172 3.800 -2.114) 4.352 2.348 ( -1.504 -1.546 2.429) 3.249 2.348 ( -1.504 1.546 2.429) 3.249 2.388 ( -0.234 -2.490 -0.652) 2.585 2.388 ( -0.234 2.490 -0.652) 2.585 2.428 ( -3.229 -3.157 1.761) 4.847 2.428 ( -3.229 3.157 1.761) 4.847 2.469 ( -1.128 -1.202 -1.842) 2.472 2.469 ( -1.128 1.202 -1.842) 2.472 2.537 ( 2.459 -3.397 4.185) 5.924 2.537 ( 2.459 3.397 4.185) 5.924 2.571 ( -0.776 -4.072 0.515) 4.177 2.571 ( -0.776 4.072 0.515) 4.177 2.594 ( -0.771 -3.057 -0.609) 3.212 2.594 ( -0.771 3.057 -0.609) 3.212 2.635 ( 3.278 -5.248 -3.825) 7.274 2.635 ( 3.278 5.248 -3.825) 7.274 2.717 ( -1.769 -1.770 4.090) 4.795 2.717 ( -1.769 1.770 4.090) 4.795 2.776 ( -0.418 -1.504 -2.355) 2.825 2.776 ( -0.418 1.504 -2.355) 2.825 2.790 ( -0.594 -2.085 0.606) 2.251 2.790 ( -0.594 2.085 0.606) 2.251 2.827 ( -0.872 -2.561 -2.831) 3.916 2.827 ( -0.872 2.561 -2.831) 3.916 2.884 ( 0.204 -2.979 1.274) 3.246 2.884 ( 0.204 2.979 1.274) 3.246 2.911 ( 0.243 -2.357 -1.758) 2.950 2.911 ( 0.243 2.357 -1.758) 2.950 2.981 ( -0.147 -3.682 3.018) 4.763 2.981 ( -0.147 3.682 3.018) 4.763 3.028 ( 0.243 -2.482 -1.244) 2.787 3.028 ( 0.243 2.482 -1.244) 2.787 3.065 ( -0.846 -2.731 2.892) 4.067 3.065 ( -0.846 2.731 2.892) 4.067 3.135 ( 1.025 -2.406 -3.951) 4.738 3.135 ( 1.025 2.406 -3.951) 4.738 3.190 ( -0.580 -0.981 1.936) 2.246 3.190 ( -0.580 0.981 1.936) 2.246 3.233 ( -0.034 -0.406 -2.031) 2.072 3.233 ( -0.034 0.406 -2.031) 2.072 3.284 ( 1.464 -1.147 0.742) 2.002 3.284 ( 1.464 1.147 0.742) 2.002 3.309 ( 0.188 -0.621 -1.469) 1.606 3.309 ( 0.188 0.621 -1.469) 1.606 3.462 ( -2.725 -3.448 2.095) 4.869 3.462 ( -2.725 3.448 2.095) 4.869 3.486 ( -2.492 -2.625 0.412) 3.642 3.486 ( -2.492 2.625 0.412) 3.642 3.548 ( 1.103 -3.536 1.570) 4.023 3.548 ( 1.103 3.536 1.570) 4.023 3.584 ( -0.435 -1.731 -1.239) 2.172 3.584 ( -0.435 1.731 -1.239) 2.172 3.637 ( -2.278 -1.412 -0.053) 2.681 3.637 ( -2.278 1.412 -0.053) 2.681 3.655 ( -2.034 -2.013 -1.221) 3.112 3.655 ( -2.034 2.013 -1.221) 3.112 3.823 ( 0.390 -2.690 1.380) 3.048 3.823 ( 0.390 2.690 1.380) 3.048 3.850 ( 0.201 -2.540 -1.633) 3.026 3.850 ( 0.201 2.540 -1.633) 3.026 4.122 ( -3.463 -1.840 2.017) 4.410 4.122 ( -3.463 1.840 2.017) 4.410 4.155 ( -4.879 -1.090 -1.569) 5.240 4.155 ( -4.879 1.090 -1.569) 5.240 4.783 ( -8.250 -1.788 -0.015) 8.442 4.783 ( -8.250 1.788 -0.015) 8.441 4.783 ( -8.279 -1.200 -0.045) 8.366 4.783 ( -8.279 1.200 -0.045) 8.366 4.817 ( -7.123 -1.234 0.704) 7.263 4.817 ( -7.123 1.234 0.704) 7.263 4.829 ( -7.463 -1.824 -0.605) 7.706 4.829 ( -7.463 1.824 -0.605) 7.706 5.285 ( 5.027 -0.129 1.380) 5.215 5.285 ( 5.027 0.129 1.380) 5.215 5.314 ( 4.391 -1.191 -1.929) 4.941 5.314 ( 4.391 1.191 -1.929) 4.941 5.463 ( 4.952 -1.779 2.475) 5.815 5.463 ( 4.952 1.779 2.475) 5.815 5.505 ( 3.886 -3.723 -2.235) 5.827 5.505 ( 3.886 3.723 -2.235) 5.827 6.236 ( 3.950 -2.678 0.325) 4.783 6.236 ( 3.950 2.678 0.325) 4.783 6.246 ( 4.080 -2.187 -0.766) 4.693 6.246 ( 4.080 2.187 -0.766) 4.693 6.289 ( 4.655 -2.270 2.230) 5.639 6.289 ( 4.655 2.270 2.230) 5.639 6.329 ( 3.607 -2.824 -2.206) 5.085 6.329 ( 3.607 2.824 -2.206) 5.085 7.515 ( 3.447 -2.193 4.419) 6.018 7.515 ( 3.447 2.193 4.419) 6.018 7.584 ( 2.071 -2.386 -2.053) 3.768 7.584 ( 2.071 2.386 -2.053) 3.768 7.753 ( -2.046 -1.771 -0.112) 2.708 7.753 ( -2.046 1.771 -0.112) 2.708 7.802 ( -2.399 -2.181 -3.555) 4.811 7.802 ( -2.399 2.181 -3.555) 4.811 8.090 ( 4.919 -4.001 2.423) 6.788 8.090 ( 4.919 4.001 2.423) 6.788 8.127 ( 5.678 -4.233 -0.924) 7.142 8.127 ( 5.678 4.233 -0.924) 7.142 8.539 ( -4.156 -3.300 2.449) 5.845 8.539 ( -4.156 3.300 2.449) 5.845 8.570 ( -5.778 -5.601 -0.633) 8.072 8.570 ( -5.778 5.601 -0.633) 8.072 8.930 ( -0.781 -4.694 3.181) 5.724 8.930 ( -0.781 4.694 3.181) 5.724 9.007 ( -5.428 -1.899 -5.051) 7.654 9.007 ( -5.428 1.899 -5.051) 7.654 9.432 ( -6.339 -1.526 2.475) 6.974 9.432 ( -6.339 1.526 2.475) 6.974 9.470 ( -6.724 -1.127 -1.798) 7.051 9.470 ( -6.724 1.127 -1.798) 7.051 13.273 ( 0.787 -0.739 1.983) 2.258 13.273 ( 0.787 0.739 1.983) 2.258 13.320 ( 0.563 -1.716 -3.446) 3.891 13.320 ( 0.563 1.716 -3.446) 3.891 13.438 ( 0.235 -4.691 2.626) 5.381 13.438 ( 0.235 4.691 2.626) 5.381 13.471 ( 0.502 -6.623 -1.327) 6.773 13.471 ( 0.502 6.623 -1.327) 6.773 13.713 ( 7.356 -3.885 1.145) 8.398 13.713 ( 7.356 3.885 1.145) 8.398 13.734 ( 7.149 -5.390 -1.121) 9.023 13.734 ( 7.149 5.390 -1.121) 9.023 14.216 ( 7.190 -5.679 6.400) 11.176 14.216 ( 7.190 5.679 6.400) 11.176 14.345 ( 1.985 -10.368 -7.772) 13.109 14.345 ( 1.985 10.368 -7.772) 13.109 15.096 ( 0.675 -3.464 4.991) 6.113 15.096 ( 0.675 3.464 4.991) 6.113 15.183 ( -1.796 -4.513 -4.792) 6.823 15.183 ( -1.796 4.513 -4.792) 6.823 15.367 ( -7.260 -1.978 2.815) 8.034 15.367 ( -7.260 1.978 2.815) 8.034 15.406 ( -8.010 -1.341 -1.641) 8.286 15.406 ( -8.010 1.341 -1.641) 8.286 ======================= Grid point 55 (24/24) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 8.239 -3.577 0.352) 8.989 1.091 ( 8.239 3.577 0.352) 8.989 1.100 ( 7.189 -3.873 -0.568) 8.186 1.100 ( 7.189 3.873 -0.568) 8.186 1.196 ( 3.985 -3.329 1.991) 5.561 1.196 ( 3.985 3.329 1.991) 5.561 1.213 ( -1.039 -4.074 0.367) 4.220 1.213 ( -1.039 4.074 0.367) 4.220 1.251 ( 2.222 -2.976 0.064) 3.715 1.251 ( 2.222 2.976 0.064) 3.715 1.287 ( 5.433 -3.841 -3.310) 7.431 1.287 ( 5.433 3.841 -3.310) 7.431 1.348 ( -0.654 -2.282 1.925) 3.057 1.348 ( -0.654 2.282 1.925) 3.057 1.388 ( -1.568 -3.457 -1.846) 4.221 1.388 ( -1.568 3.457 -1.846) 4.221 1.428 ( -3.229 -2.292 1.658) 4.293 1.428 ( -3.229 2.292 1.658) 4.293 1.463 ( -3.278 -1.842 -1.557) 4.070 1.463 ( -3.278 1.842 -1.557) 4.070 1.511 ( -2.194 -3.169 0.598) 3.901 1.511 ( -2.194 3.169 0.598) 3.901 1.538 ( -2.099 -0.915 -1.433) 2.701 1.538 ( -2.099 0.915 -1.433) 2.701 1.699 ( 0.568 -1.055 1.032) 1.581 1.699 ( 0.568 1.055 1.032) 1.581 1.711 ( -0.635 -1.193 -0.389) 1.406 1.711 ( -0.635 1.193 -0.389) 1.406 1.784 ( 3.510 -3.541 4.612) 6.791 1.784 ( 3.510 3.541 4.612) 6.791 1.843 ( 0.839 -3.576 1.309) 3.899 1.843 ( 0.839 3.576 1.309) 3.899 1.857 ( 1.776 -2.029 -2.466) 3.654 1.857 ( 1.776 2.029 -2.466) 3.654 1.876 ( 2.370 -1.986 -1.952) 3.657 1.876 ( 2.370 1.986 -1.952) 3.657 1.920 ( 0.509 -0.889 1.669) 1.958 1.920 ( 0.509 0.889 1.669) 1.958 1.946 ( -1.148 -1.403 0.062) 1.814 1.946 ( -1.148 1.403 0.062) 1.814 1.985 ( 0.367 -2.822 -0.020) 2.846 1.985 ( 0.367 2.822 -0.020) 2.846 2.019 ( -2.122 -1.870 -1.034) 3.012 2.019 ( -2.122 1.870 -1.034) 3.012 2.051 ( 0.365 -1.459 -0.536) 1.597 2.051 ( 0.365 1.459 -0.536) 1.597 2.076 ( -2.495 -0.292 -2.091) 3.268 2.076 ( -2.495 0.292 -2.091) 3.268 2.192 ( 0.317 -2.301 1.901) 3.001 2.192 ( 0.317 2.301 1.901) 3.001 2.220 ( 0.285 -1.722 1.908) 2.586 2.220 ( 0.285 1.722 1.908) 2.586 2.239 ( -1.755 -3.467 -1.152) 4.053 2.239 ( -1.755 3.467 -1.152) 4.053 2.269 ( -1.317 -2.199 -1.033) 2.763 2.269 ( -1.317 2.199 -1.033) 2.763 2.309 ( -0.743 -1.394 0.362) 1.621 2.309 ( -0.743 1.394 0.362) 1.621 2.341 ( -2.496 -0.779 -1.524) 3.027 2.341 ( -2.496 0.779 -1.524) 3.027 2.427 ( 1.720 -1.883 0.976) 2.731 2.427 ( 1.720 1.883 0.976) 2.731 2.451 ( -0.697 -2.805 -0.823) 3.005 2.451 ( -0.697 2.805 -0.823) 3.005 2.577 ( 1.772 -2.384 0.788) 3.073 2.577 ( 1.772 2.384 0.788) 3.073 2.590 ( 0.953 -0.876 0.370) 1.347 2.590 ( 0.953 0.877 0.370) 1.347 2.651 ( 3.456 -1.668 1.032) 3.974 2.651 ( 3.456 1.668 1.032) 3.974 2.685 ( -0.640 -3.005 -0.239) 3.082 2.685 ( -0.640 3.005 -0.239) 3.082 2.727 ( 3.650 -0.799 0.631) 3.790 2.727 ( 3.650 0.799 0.631) 3.790 2.765 ( -0.053 -1.304 -1.412) 1.923 2.765 ( -0.053 1.304 -1.412) 1.923 2.799 ( 0.726 -1.007 0.096) 1.245 2.799 ( 0.726 1.007 0.096) 1.245 2.812 ( 1.060 -2.827 -1.371) 3.316 2.812 ( 1.060 2.827 -1.371) 3.316 2.902 ( 0.919 -3.539 1.099) 3.818 2.902 ( 0.919 3.539 1.099) 3.818 2.922 ( 0.650 -2.583 -0.102) 2.665 2.922 ( 0.650 2.583 -0.102) 2.665 2.969 ( -1.749 -1.230 0.301) 2.159 2.969 ( -1.749 1.230 0.301) 2.159 3.000 ( -2.372 -1.209 -2.289) 3.511 3.000 ( -2.372 1.209 -2.289) 3.511 3.065 ( 0.722 -0.434 3.481) 3.582 3.065 ( 0.722 0.434 3.481) 3.582 3.119 ( -3.830 -1.887 -1.952) 4.695 3.119 ( -3.830 1.887 -1.952) 4.695 3.169 ( 1.204 -1.825 2.030) 2.984 3.169 ( 1.204 1.825 2.030) 2.984 3.210 ( -1.846 -2.527 -1.342) 3.405 3.210 ( -1.846 2.527 -1.342) 3.405 3.311 ( 1.657 -2.076 1.188) 2.910 3.311 ( 1.657 2.076 1.188) 2.910 3.334 ( 1.825 -1.444 -0.493) 2.379 3.334 ( 1.825 1.444 -0.493) 2.379 3.379 ( -3.340 -1.517 0.686) 3.732 3.379 ( -3.340 1.517 0.686) 3.732 3.412 ( -3.887 -1.803 -1.845) 4.665 3.412 ( -3.887 1.803 -1.845) 4.665 3.581 ( 1.360 -1.684 0.242) 2.178 3.581 ( 1.360 1.684 0.242) 2.178 3.588 ( 1.185 -0.829 -0.394) 1.499 3.588 ( 1.185 0.829 -0.394) 1.499 3.609 ( -0.827 -1.906 0.862) 2.249 3.609 ( -0.827 1.906 0.862) 2.249 3.623 ( -1.384 -1.793 -0.628) 2.351 3.623 ( -1.384 1.793 -0.628) 2.351 3.845 ( 1.241 -1.287 0.795) 1.957 3.845 ( 1.241 1.287 0.795) 1.957 3.857 ( 0.152 -1.460 -0.587) 1.581 3.857 ( 0.152 1.460 -0.587) 1.581 4.066 ( -1.496 -1.314 0.459) 2.043 4.066 ( -1.496 1.314 0.459) 2.043 4.074 ( -2.371 -0.740 -0.450) 2.525 4.074 ( -2.371 0.740 -0.450) 2.525 4.645 ( -3.705 -0.772 0.105) 3.786 4.645 ( -3.705 0.772 0.105) 3.786 4.646 ( -3.761 -0.624 -0.011) 3.812 4.646 ( -3.761 0.624 -0.011) 3.812 4.703 ( -2.919 -0.673 0.197) 3.002 4.703 ( -2.919 0.673 0.197) 3.002 4.708 ( -3.307 -0.807 -0.261) 3.414 4.708 ( -3.307 0.807 -0.261) 3.414 5.366 ( 2.333 -0.520 0.664) 2.481 5.366 ( 2.333 0.520 0.664) 2.481 5.377 ( 1.316 -0.703 -0.499) 1.573 5.377 ( 1.316 0.703 -0.499) 1.573 5.540 ( 2.207 -0.169 0.600) 2.293 5.540 ( 2.207 0.169 0.600) 2.293 5.555 ( 0.805 -1.990 -0.990) 2.364 5.555 ( 0.805 1.990 -0.990) 2.364 6.318 ( 3.132 -3.018 0.649) 4.397 6.318 ( 3.132 3.018 0.649) 4.397 6.330 ( 2.864 -1.490 -0.660) 3.295 6.330 ( 2.864 1.490 -0.660) 3.295 6.358 ( 1.652 -1.093 1.183) 2.307 6.358 ( 1.652 1.093 1.183) 2.308 6.379 ( 0.558 -2.522 -1.097) 2.807 6.379 ( 0.558 2.522 -1.097) 2.807 7.576 ( 2.096 -3.381 4.046) 5.674 7.576 ( 2.096 3.381 4.046) 5.674 7.604 ( -0.414 -3.744 2.704) 4.637 7.604 ( -0.414 3.744 2.704) 4.637 7.723 ( -0.004 -2.128 -4.415) 4.901 7.723 ( -0.004 2.128 -4.415) 4.901 7.749 ( -2.141 -2.764 -5.245) 6.303 7.749 ( -2.141 2.764 -5.245) 6.303 8.191 ( 3.631 -4.077 3.421) 6.443 8.191 ( 3.631 4.077 3.421) 6.443 8.215 ( 1.734 -1.475 1.059) 2.510 8.215 ( 1.734 1.475 1.059) 2.510 8.464 ( -2.058 -1.361 -0.087) 2.469 8.464 ( -2.058 1.361 -0.087) 2.469 8.473 ( -2.863 -4.173 -0.908) 5.141 8.473 ( -2.863 4.173 -0.908) 5.141 8.920 ( -0.124 -3.415 0.451) 3.447 8.920 ( -0.124 3.415 0.451) 3.447 8.932 ( -1.696 -0.431 -0.919) 1.977 8.932 ( -1.696 0.431 -0.919) 1.977 9.330 ( -2.417 -1.197 0.986) 2.872 9.330 ( -2.417 1.197 0.986) 2.872 9.348 ( -3.945 -0.231 -0.944) 4.063 9.348 ( -3.945 0.231 -0.944) 4.063 13.300 ( 1.549 -0.417 1.196) 2.001 13.300 ( 1.549 0.417 1.196) 2.001 13.325 ( -0.417 -0.408 -1.532) 1.640 13.325 ( -0.417 0.408 -1.532) 1.640 13.429 ( -0.063 -1.770 1.392) 2.253 13.429 ( -0.063 1.770 1.392) 2.253 13.451 ( -1.682 -3.755 -0.984) 4.231 13.451 ( -1.682 3.755 -0.984) 4.231 13.848 ( 4.207 -1.097 0.506) 4.377 13.848 ( 4.207 1.097 0.506) 4.377 13.857 ( 3.418 -3.006 -0.456) 4.574 13.857 ( 3.418 3.006 -0.456) 4.574 14.338 ( 3.854 -1.685 1.758) 4.559 14.338 ( 3.854 1.685 1.758) 4.559 14.375 ( 0.213 -5.869 -2.248) 6.289 14.375 ( 0.213 5.869 -2.248) 6.289 15.135 ( 3.068 -2.267 1.647) 4.155 15.135 ( 3.068 2.267 1.647) 4.155 15.167 ( 0.595 -2.818 -1.980) 3.495 15.167 ( 0.595 2.818 -1.980) 3.495 15.232 ( -4.862 -2.072 1.262) 5.434 15.232 ( -4.862 2.072 1.262) 5.434 15.248 ( -6.189 -1.694 -0.585) 6.443 15.248 ( -6.189 1.694 -0.585) 6.443 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16128 10.0 50.716 38.540 51.368 0.000 0.000 0.000 3/16128 20.0 10.681 6.836 8.221 0.000 0.000 0.000 3/16128 30.0 4.998 3.258 3.732 0.000 0.000 0.000 3/16128 40.0 3.166 2.102 2.349 0.000 0.000 0.000 3/16128 50.0 2.312 1.551 1.711 0.000 0.000 0.000 3/16128 60.0 1.826 1.231 1.347 0.000 0.000 0.000 3/16128 70.0 1.513 1.022 1.113 0.000 0.000 0.000 3/16128 80.0 1.295 0.875 0.951 0.000 0.000 0.000 3/16128 90.0 1.134 0.767 0.831 0.000 0.000 0.000 3/16128 100.0 1.010 0.683 0.739 0.000 0.000 0.000 3/16128 110.0 0.913 0.616 0.667 0.000 0.000 0.000 3/16128 120.0 0.833 0.562 0.608 0.000 0.000 0.000 3/16128 130.0 0.767 0.517 0.560 0.000 0.000 0.000 3/16128 140.0 0.711 0.479 0.519 0.000 0.000 0.000 3/16128 150.0 0.663 0.447 0.484 0.000 0.000 0.000 3/16128 160.0 0.622 0.419 0.454 0.000 0.000 0.000 3/16128 170.0 0.586 0.394 0.427 0.000 0.000 0.000 3/16128 180.0 0.554 0.372 0.404 0.000 0.000 0.000 3/16128 190.0 0.525 0.353 0.383 0.000 0.000 0.000 3/16128 200.0 0.500 0.335 0.365 0.000 0.000 0.000 3/16128 210.0 0.476 0.320 0.348 0.000 0.000 0.000 3/16128 220.0 0.455 0.305 0.333 0.000 0.000 0.000 3/16128 230.0 0.436 0.292 0.319 0.000 0.000 0.000 3/16128 240.0 0.418 0.280 0.306 0.000 0.000 0.000 3/16128 250.0 0.402 0.269 0.294 0.000 0.000 0.000 3/16128 260.0 0.387 0.259 0.283 0.000 0.000 0.000 3/16128 270.0 0.373 0.250 0.273 0.000 0.000 0.000 3/16128 280.0 0.360 0.241 0.264 0.000 0.000 0.000 3/16128 290.0 0.348 0.233 0.255 0.000 0.000 0.000 3/16128 300.0 0.337 0.225 0.247 0.000 0.000 0.000 3/16128 310.0 0.326 0.218 0.239 0.000 0.000 0.000 3/16128 320.0 0.316 0.211 0.232 0.000 0.000 0.000 3/16128 330.0 0.307 0.205 0.225 0.000 0.000 0.000 3/16128 340.0 0.298 0.199 0.219 0.000 0.000 0.000 3/16128 350.0 0.290 0.194 0.212 0.000 0.000 0.000 3/16128 360.0 0.282 0.188 0.207 0.000 0.000 0.000 3/16128 370.0 0.275 0.183 0.201 0.000 0.000 0.000 3/16128 380.0 0.268 0.179 0.196 0.000 0.000 0.000 3/16128 390.0 0.261 0.174 0.191 0.000 0.000 0.000 3/16128 400.0 0.255 0.170 0.187 0.000 0.000 0.000 3/16128 410.0 0.248 0.166 0.182 0.000 0.000 0.000 3/16128 420.0 0.243 0.162 0.178 0.000 0.000 0.000 3/16128 430.0 0.237 0.158 0.174 0.000 0.000 0.000 3/16128 440.0 0.232 0.155 0.170 0.000 0.000 0.000 3/16128 450.0 0.227 0.151 0.166 0.000 0.000 0.000 3/16128 460.0 0.222 0.148 0.163 0.000 0.000 0.000 3/16128 470.0 0.217 0.145 0.159 0.000 0.000 0.000 3/16128 480.0 0.213 0.142 0.156 0.000 0.000 0.000 3/16128 490.0 0.209 0.139 0.153 0.000 0.000 0.000 3/16128 500.0 0.204 0.136 0.150 0.000 0.000 0.000 3/16128 510.0 0.201 0.134 0.147 0.000 0.000 0.000 3/16128 520.0 0.197 0.131 0.144 0.000 0.000 0.000 3/16128 530.0 0.193 0.129 0.142 0.000 0.000 0.000 3/16128 540.0 0.190 0.126 0.139 0.000 0.000 0.000 3/16128 550.0 0.186 0.124 0.137 0.000 0.000 0.000 3/16128 560.0 0.183 0.122 0.134 0.000 0.000 0.000 3/16128 570.0 0.180 0.120 0.132 0.000 0.000 0.000 3/16128 580.0 0.177 0.118 0.130 0.000 0.000 0.000 3/16128 590.0 0.174 0.116 0.128 0.000 0.000 0.000 3/16128 600.0 0.171 0.114 0.125 0.000 0.000 0.000 3/16128 610.0 0.168 0.112 0.123 0.000 0.000 0.000 3/16128 620.0 0.165 0.110 0.121 0.000 0.000 0.000 3/16128 630.0 0.163 0.108 0.120 0.000 0.000 0.000 3/16128 640.0 0.160 0.107 0.118 0.000 0.000 0.000 3/16128 650.0 0.158 0.105 0.116 0.000 0.000 0.000 3/16128 660.0 0.155 0.104 0.114 0.000 0.000 0.000 3/16128 670.0 0.153 0.102 0.113 0.000 0.000 0.000 3/16128 680.0 0.151 0.101 0.111 0.000 0.000 0.000 3/16128 690.0 0.149 0.099 0.109 0.000 0.000 0.000 3/16128 700.0 0.147 0.098 0.108 0.000 0.000 0.000 3/16128 710.0 0.145 0.096 0.106 0.000 0.000 0.000 3/16128 720.0 0.143 0.095 0.105 0.000 0.000 0.000 3/16128 730.0 0.141 0.094 0.103 0.000 0.000 0.000 3/16128 740.0 0.139 0.092 0.102 0.000 0.000 0.000 3/16128 750.0 0.137 0.091 0.101 0.000 0.000 0.000 3/16128 760.0 0.135 0.090 0.099 0.000 0.000 0.000 3/16128 770.0 0.133 0.089 0.098 0.000 0.000 0.000 3/16128 780.0 0.132 0.088 0.097 0.000 0.000 0.000 3/16128 790.0 0.130 0.087 0.096 0.000 0.000 0.000 3/16128 800.0 0.128 0.086 0.094 0.000 0.000 0.000 3/16128 810.0 0.127 0.084 0.093 0.000 0.000 0.000 3/16128 820.0 0.125 0.083 0.092 0.000 0.000 0.000 3/16128 830.0 0.124 0.082 0.091 0.000 0.000 0.000 3/16128 840.0 0.122 0.081 0.090 0.000 0.000 0.000 3/16128 850.0 0.121 0.081 0.089 0.000 0.000 0.000 3/16128 860.0 0.120 0.080 0.088 0.000 0.000 0.000 3/16128 870.0 0.118 0.079 0.087 0.000 0.000 0.000 3/16128 880.0 0.117 0.078 0.086 0.000 0.000 0.000 3/16128 890.0 0.116 0.077 0.085 0.000 0.000 0.000 3/16128 900.0 0.114 0.076 0.084 0.000 0.000 0.000 3/16128 910.0 0.113 0.075 0.083 0.000 0.000 0.000 3/16128 920.0 0.112 0.074 0.082 0.000 0.000 0.000 3/16128 930.0 0.111 0.074 0.081 0.000 0.000 0.000 3/16128 940.0 0.109 0.073 0.080 0.000 0.000 0.000 3/16128 950.0 0.108 0.072 0.080 0.000 0.000 0.000 3/16128 960.0 0.107 0.071 0.079 0.000 0.000 0.000 3/16128 970.0 0.106 0.071 0.078 0.000 0.000 0.000 3/16128 980.0 0.105 0.070 0.077 0.000 0.000 0.000 3/16128 990.0 0.104 0.069 0.076 0.000 0.000 0.000 3/16128 1000.0 0.103 0.069 0.076 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m743.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:41:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|