----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:49:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.535364840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.535364840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.535364840000000 Atomic positions (fractional): *1 Cd 0.02946764153729 0.01723251617820 0.25472717532225 112.411 2 Cd 0.25472717532225 0.02946764153729 0.01723251617820 112.411 3 Cd 0.01723251617820 0.25472717532225 0.02946764153729 112.411 4 Cd 0.48276748382180 0.74527282467775 0.52946764153729 112.411 5 Cd 0.75472717532225 0.47053235846271 0.98276748382180 112.411 6 Cd 0.98276748382180 0.75472717532225 0.47053235846271 112.411 7 Cd 0.24527282467775 0.97053235846271 0.51723251617820 112.411 8 Cd 0.74527282467775 0.52946764153729 0.48276748382180 112.411 9 Cd 0.51723251617820 0.24527282467775 0.97053235846271 112.411 10 Cd 0.52946764153729 0.48276748382180 0.74527282467775 112.411 11 Cd 0.97053235846271 0.51723251617820 0.24527282467775 112.411 12 Cd 0.47053235846271 0.98276748382180 0.75472717532225 112.411 13 Cd 0.97053235846271 0.98276748382180 0.74527282467775 112.411 14 Cd 0.74527282467775 0.97053235846271 0.98276748382180 112.411 15 Cd 0.98276748382180 0.74527282467775 0.97053235846271 112.411 16 Cd 0.51723251617820 0.25472717532225 0.47053235846271 112.411 17 Cd 0.24527282467775 0.52946764153729 0.01723251617820 112.411 18 Cd 0.01723251617820 0.24527282467775 0.52946764153729 112.411 19 Cd 0.75472717532225 0.02946764153729 0.48276748382180 112.411 20 Cd 0.25472717532225 0.47053235846271 0.51723251617820 112.411 21 Cd 0.48276748382180 0.75472717532225 0.02946764153729 112.411 22 Cd 0.47053235846271 0.51723251617820 0.25472717532225 112.411 23 Cd 0.02946764153729 0.48276748382180 0.75472717532225 112.411 24 Cd 0.52946764153729 0.01723251617820 0.24527282467775 112.411 *25 Cd 0.77676845208550 0.22323154791450 0.72323154791450 112.411 26 Cd 0.72323154791450 0.77676845208550 0.22323154791450 112.411 27 Cd 0.22323154791450 0.72323154791450 0.77676845208550 112.411 28 Cd 0.27676845208550 0.27676845208550 0.27676845208550 112.411 29 Cd 0.22323154791450 0.77676845208550 0.27676845208550 112.411 30 Cd 0.27676845208550 0.22323154791450 0.77676845208550 112.411 31 Cd 0.77676845208550 0.27676845208550 0.22323154791450 112.411 32 Cd 0.72323154791450 0.72323154791450 0.72323154791450 112.411 *33 Sb 0.89319527890916 0.10680472109084 0.60680472109084 121.760 34 Sb 0.60680472109084 0.89319527890916 0.10680472109084 121.760 35 Sb 0.10680472109084 0.60680472109084 0.89319527890916 121.760 36 Sb 0.39319527890916 0.39319527890916 0.39319527890916 121.760 37 Sb 0.10680472109084 0.89319527890916 0.39319527890916 121.760 38 Sb 0.39319527890916 0.10680472109084 0.89319527890916 121.760 39 Sb 0.89319527890916 0.39319527890916 0.10680472109084 121.760 40 Sb 0.60680472109084 0.60680472109084 0.60680472109084 121.760 *41 Sb 0.55907746874758 0.05907746874758 0.44092253125242 121.760 42 Sb 0.44092253125242 0.55907746874758 0.05907746874758 121.760 43 Sb 0.05907746874758 0.44092253125242 0.55907746874758 121.760 44 Sb 0.94092253125242 0.94092253125242 0.94092253125242 121.760 45 Sb 0.44092253125242 0.94092253125242 0.55907746874758 121.760 46 Sb 0.55907746874758 0.44092253125242 0.94092253125242 121.760 47 Sb 0.94092253125242 0.55907746874758 0.44092253125242 121.760 48 Sb 0.05907746874758 0.05907746874758 0.05907746874758 121.760 *49 I 0.23091396705168 0.18273211771979 0.56907037267982 126.904 50 I 0.56907037267982 0.23091396705168 0.18273211771979 126.904 51 I 0.18273211771979 0.56907037267982 0.23091396705168 126.904 52 I 0.31726788228021 0.43092962732018 0.73091396705168 126.904 53 I 0.06907037267982 0.26908603294832 0.81726788228021 126.904 54 I 0.81726788228021 0.06907037267982 0.26908603294832 126.904 55 I 0.93092962732018 0.76908603294832 0.68273211771979 126.904 56 I 0.43092962732018 0.73091396705168 0.31726788228021 126.904 57 I 0.68273211771979 0.93092962732018 0.76908603294832 126.904 58 I 0.73091396705168 0.31726788228021 0.43092962732018 126.904 59 I 0.76908603294832 0.68273211771979 0.93092962732018 126.904 60 I 0.26908603294832 0.81726788228021 0.06907037267982 126.904 61 I 0.76908603294832 0.81726788228021 0.43092962732018 126.904 62 I 0.43092962732018 0.76908603294832 0.81726788228021 126.904 63 I 0.81726788228021 0.43092962732018 0.76908603294832 126.904 64 I 0.68273211771979 0.56907037267982 0.26908603294832 126.904 65 I 0.93092962732018 0.73091396705168 0.18273211771979 126.904 66 I 0.18273211771979 0.93092962732018 0.73091396705168 126.904 67 I 0.06907037267982 0.23091396705168 0.31726788228021 126.904 68 I 0.56907037267982 0.26908603294832 0.68273211771979 126.904 69 I 0.31726788228021 0.06907037267982 0.23091396705168 126.904 70 I 0.26908603294832 0.68273211771979 0.56907037267982 126.904 71 I 0.23091396705168 0.31726788228021 0.06907037267982 126.904 72 I 0.73091396705168 0.18273211771979 0.93092962732018 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.535364840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.535364840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.535364840000000 Atomic positions (fractional): *1 Cd 0.02946764153729 0.01723251617820 0.25472717532225 112.411 > 1 2 Cd 0.25472717532225 0.02946764153729 0.01723251617820 112.411 > 2 3 Cd 0.01723251617820 0.25472717532225 0.02946764153729 112.411 > 3 4 Cd 0.48276748382180 0.74527282467775 0.52946764153729 112.411 > 4 5 Cd 0.75472717532225 0.47053235846271 0.98276748382180 112.411 > 5 6 Cd 0.98276748382180 0.75472717532225 0.47053235846271 112.411 > 6 7 Cd 0.24527282467775 0.97053235846271 0.51723251617820 112.411 > 7 8 Cd 0.74527282467775 0.52946764153729 0.48276748382180 112.411 > 8 9 Cd 0.51723251617820 0.24527282467775 0.97053235846271 112.411 > 9 10 Cd 0.52946764153729 0.48276748382180 0.74527282467775 112.411 > 10 11 Cd 0.97053235846271 0.51723251617820 0.24527282467775 112.411 > 11 12 Cd 0.47053235846271 0.98276748382180 0.75472717532225 112.411 > 12 13 Cd 0.97053235846271 0.98276748382180 0.74527282467775 112.411 > 13 14 Cd 0.74527282467775 0.97053235846271 0.98276748382180 112.411 > 14 15 Cd 0.98276748382180 0.74527282467775 0.97053235846271 112.411 > 15 16 Cd 0.51723251617820 0.25472717532225 0.47053235846271 112.411 > 16 17 Cd 0.24527282467775 0.52946764153729 0.01723251617820 112.411 > 17 18 Cd 0.01723251617820 0.24527282467775 0.52946764153729 112.411 > 18 19 Cd 0.75472717532225 0.02946764153729 0.48276748382180 112.411 > 19 20 Cd 0.25472717532225 0.47053235846271 0.51723251617820 112.411 > 20 21 Cd 0.48276748382180 0.75472717532225 0.02946764153729 112.411 > 21 22 Cd 0.47053235846271 0.51723251617820 0.25472717532225 112.411 > 22 23 Cd 0.02946764153729 0.48276748382180 0.75472717532225 112.411 > 23 24 Cd 0.52946764153729 0.01723251617820 0.24527282467775 112.411 > 24 *25 Cd 0.77676845208550 0.22323154791450 0.72323154791450 112.411 > 25 26 Cd 0.72323154791450 0.77676845208550 0.22323154791450 112.411 > 26 27 Cd 0.22323154791450 0.72323154791450 0.77676845208550 112.411 > 27 28 Cd 0.27676845208550 0.27676845208550 0.27676845208550 112.411 > 28 29 Cd 0.22323154791450 0.77676845208550 0.27676845208550 112.411 > 29 30 Cd 0.27676845208550 0.22323154791450 0.77676845208550 112.411 > 30 31 Cd 0.77676845208550 0.27676845208550 0.22323154791450 112.411 > 31 32 Cd 0.72323154791450 0.72323154791450 0.72323154791450 112.411 > 32 *33 Sb 0.89319527890916 0.10680472109084 0.60680472109084 121.760 > 33 34 Sb 0.60680472109084 0.89319527890916 0.10680472109084 121.760 > 34 35 Sb 0.10680472109084 0.60680472109084 0.89319527890916 121.760 > 35 36 Sb 0.39319527890916 0.39319527890916 0.39319527890916 121.760 > 36 37 Sb 0.10680472109084 0.89319527890916 0.39319527890916 121.760 > 37 38 Sb 0.39319527890916 0.10680472109084 0.89319527890916 121.760 > 38 39 Sb 0.89319527890916 0.39319527890916 0.10680472109084 121.760 > 39 40 Sb 0.60680472109084 0.60680472109084 0.60680472109084 121.760 > 40 *41 Sb 0.55907746874758 0.05907746874758 0.44092253125242 121.760 > 41 42 Sb 0.44092253125242 0.55907746874758 0.05907746874758 121.760 > 42 43 Sb 0.05907746874758 0.44092253125242 0.55907746874758 121.760 > 43 44 Sb 0.94092253125242 0.94092253125242 0.94092253125242 121.760 > 44 45 Sb 0.44092253125242 0.94092253125242 0.55907746874758 121.760 > 45 46 Sb 0.55907746874758 0.44092253125242 0.94092253125242 121.760 > 46 47 Sb 0.94092253125242 0.55907746874758 0.44092253125242 121.760 > 47 48 Sb 0.05907746874758 0.05907746874758 0.05907746874758 121.760 > 48 *49 I 0.23091396705168 0.18273211771979 0.56907037267982 126.904 > 49 50 I 0.56907037267982 0.23091396705168 0.18273211771979 126.904 > 50 51 I 0.18273211771979 0.56907037267982 0.23091396705168 126.904 > 51 52 I 0.31726788228021 0.43092962732018 0.73091396705168 126.904 > 52 53 I 0.06907037267982 0.26908603294832 0.81726788228021 126.904 > 53 54 I 0.81726788228021 0.06907037267982 0.26908603294832 126.904 > 54 55 I 0.93092962732018 0.76908603294832 0.68273211771979 126.904 > 55 56 I 0.43092962732018 0.73091396705168 0.31726788228021 126.904 > 56 57 I 0.68273211771979 0.93092962732018 0.76908603294832 126.904 > 57 58 I 0.73091396705168 0.31726788228021 0.43092962732018 126.904 > 58 59 I 0.76908603294832 0.68273211771979 0.93092962732018 126.904 > 59 60 I 0.26908603294832 0.81726788228021 0.06907037267982 126.904 > 60 61 I 0.76908603294832 0.81726788228021 0.43092962732018 126.904 > 61 62 I 0.43092962732018 0.76908603294832 0.81726788228021 126.904 > 62 63 I 0.81726788228021 0.43092962732018 0.76908603294832 126.904 > 63 64 I 0.68273211771979 0.56907037267982 0.26908603294832 126.904 > 64 65 I 0.93092962732018 0.73091396705168 0.18273211771979 126.904 > 65 66 I 0.18273211771979 0.93092962732018 0.73091396705168 126.904 > 66 67 I 0.06907037267982 0.23091396705168 0.31726788228021 126.904 > 67 68 I 0.56907037267982 0.26908603294832 0.68273211771979 126.904 > 68 69 I 0.31726788228021 0.06907037267982 0.23091396705168 126.904 > 69 70 I 0.26908603294832 0.68273211771979 0.56907037267982 126.904 > 70 71 I 0.23091396705168 0.31726788228021 0.06907037267982 126.904 > 71 72 I 0.73091396705168 0.18273211771979 0.93092962732018 126.904 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.535364840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.535364840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.535364840000000 Atomic positions (fractional): *1 Cd 0.02946764153729 0.01723251617820 0.25472717532225 112.411 > 1 2 Cd 0.25472717532225 0.02946764153729 0.01723251617820 112.411 > 2 3 Cd 0.01723251617820 0.25472717532225 0.02946764153729 112.411 > 3 4 Cd 0.48276748382180 0.74527282467775 0.52946764153729 112.411 > 4 5 Cd 0.75472717532225 0.47053235846271 0.98276748382180 112.411 > 5 6 Cd 0.98276748382180 0.75472717532225 0.47053235846271 112.411 > 6 7 Cd 0.24527282467775 0.97053235846271 0.51723251617820 112.411 > 7 8 Cd 0.74527282467775 0.52946764153729 0.48276748382180 112.411 > 8 9 Cd 0.51723251617820 0.24527282467775 0.97053235846271 112.411 > 9 10 Cd 0.52946764153729 0.48276748382180 0.74527282467775 112.411 > 10 11 Cd 0.97053235846271 0.51723251617820 0.24527282467775 112.411 > 11 12 Cd 0.47053235846271 0.98276748382180 0.75472717532225 112.411 > 12 13 Cd 0.97053235846271 0.98276748382180 0.74527282467775 112.411 > 13 14 Cd 0.74527282467775 0.97053235846271 0.98276748382180 112.411 > 14 15 Cd 0.98276748382180 0.74527282467775 0.97053235846271 112.411 > 15 16 Cd 0.51723251617820 0.25472717532225 0.47053235846271 112.411 > 16 17 Cd 0.24527282467775 0.52946764153729 0.01723251617820 112.411 > 17 18 Cd 0.01723251617820 0.24527282467775 0.52946764153729 112.411 > 18 19 Cd 0.75472717532225 0.02946764153729 0.48276748382180 112.411 > 19 20 Cd 0.25472717532225 0.47053235846271 0.51723251617820 112.411 > 20 21 Cd 0.48276748382180 0.75472717532225 0.02946764153729 112.411 > 21 22 Cd 0.47053235846271 0.51723251617820 0.25472717532225 112.411 > 22 23 Cd 0.02946764153729 0.48276748382180 0.75472717532225 112.411 > 23 24 Cd 0.52946764153729 0.01723251617820 0.24527282467775 112.411 > 24 *25 Cd 0.77676845208550 0.22323154791450 0.72323154791450 112.411 > 25 26 Cd 0.72323154791450 0.77676845208550 0.22323154791450 112.411 > 26 27 Cd 0.22323154791450 0.72323154791450 0.77676845208550 112.411 > 27 28 Cd 0.27676845208550 0.27676845208550 0.27676845208550 112.411 > 28 29 Cd 0.22323154791450 0.77676845208550 0.27676845208550 112.411 > 29 30 Cd 0.27676845208550 0.22323154791450 0.77676845208550 112.411 > 30 31 Cd 0.77676845208550 0.27676845208550 0.22323154791450 112.411 > 31 32 Cd 0.72323154791450 0.72323154791450 0.72323154791450 112.411 > 32 *33 Sb 0.89319527890916 0.10680472109084 0.60680472109084 121.760 > 33 34 Sb 0.60680472109084 0.89319527890916 0.10680472109084 121.760 > 34 35 Sb 0.10680472109084 0.60680472109084 0.89319527890916 121.760 > 35 36 Sb 0.39319527890916 0.39319527890916 0.39319527890916 121.760 > 36 37 Sb 0.10680472109084 0.89319527890916 0.39319527890916 121.760 > 37 38 Sb 0.39319527890916 0.10680472109084 0.89319527890916 121.760 > 38 39 Sb 0.89319527890916 0.39319527890916 0.10680472109084 121.760 > 39 40 Sb 0.60680472109084 0.60680472109084 0.60680472109084 121.760 > 40 *41 Sb 0.55907746874758 0.05907746874758 0.44092253125242 121.760 > 41 42 Sb 0.44092253125242 0.55907746874758 0.05907746874758 121.760 > 42 43 Sb 0.05907746874758 0.44092253125242 0.55907746874758 121.760 > 43 44 Sb 0.94092253125242 0.94092253125242 0.94092253125242 121.760 > 44 45 Sb 0.44092253125242 0.94092253125242 0.55907746874758 121.760 > 45 46 Sb 0.55907746874758 0.44092253125242 0.94092253125242 121.760 > 46 47 Sb 0.94092253125242 0.55907746874758 0.44092253125242 121.760 > 47 48 Sb 0.05907746874758 0.05907746874758 0.05907746874758 121.760 > 48 *49 I 0.23091396705168 0.18273211771979 0.56907037267982 126.904 > 49 50 I 0.56907037267982 0.23091396705168 0.18273211771979 126.904 > 50 51 I 0.18273211771979 0.56907037267982 0.23091396705168 126.904 > 51 52 I 0.31726788228021 0.43092962732018 0.73091396705168 126.904 > 52 53 I 0.06907037267982 0.26908603294832 0.81726788228021 126.904 > 53 54 I 0.81726788228021 0.06907037267982 0.26908603294832 126.904 > 54 55 I 0.93092962732018 0.76908603294832 0.68273211771979 126.904 > 55 56 I 0.43092962732018 0.73091396705168 0.31726788228021 126.904 > 56 57 I 0.68273211771979 0.93092962732018 0.76908603294832 126.904 > 57 58 I 0.73091396705168 0.31726788228021 0.43092962732018 126.904 > 58 59 I 0.76908603294832 0.68273211771979 0.93092962732018 126.904 > 59 60 I 0.26908603294832 0.81726788228021 0.06907037267982 126.904 > 60 61 I 0.76908603294832 0.81726788228021 0.43092962732018 126.904 > 61 62 I 0.43092962732018 0.76908603294832 0.81726788228021 126.904 > 62 63 I 0.81726788228021 0.43092962732018 0.76908603294832 126.904 > 63 64 I 0.68273211771979 0.56907037267982 0.26908603294832 126.904 > 64 65 I 0.93092962732018 0.73091396705168 0.18273211771979 126.904 > 65 66 I 0.18273211771979 0.93092962732018 0.73091396705168 126.904 > 66 67 I 0.06907037267982 0.23091396705168 0.31726788228021 126.904 > 67 68 I 0.56907037267982 0.26908603294832 0.68273211771979 126.904 > 68 69 I 0.31726788228021 0.06907037267982 0.23091396705168 126.904 > 69 70 I 0.26908603294832 0.68273211771979 0.56907037267982 126.904 > 70 71 I 0.23091396705168 0.31726788228021 0.06907037267982 126.904 > 71 72 I 0.73091396705168 0.18273211771979 0.93092962732018 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3284400 0.0000000 0.0000000 0.0000000 9.3284400 0.0000000 0.0000000 0.0000000 9.3284400 -------------------------- Born effective charges -------------------------- 1 Cd 1.7131621 -0.5347872 0.1886413 -0.5960216 1.9000523 -0.5811365 -0.1340004 -0.1295544 2.1851165 2 Cd 2.1851165 -0.1340004 -0.1295544 0.1886413 1.7131621 -0.5347872 -0.5811365 -0.5960216 1.9000523 3 Cd 1.9000523 -0.5811365 -0.5960216 -0.1295544 2.1851165 -0.1340004 -0.5347872 0.1886413 1.7131621 4 Cd 1.9000523 -0.5811365 0.5960216 -0.1295544 2.1851165 0.1340004 0.5347872 -0.1886413 1.7131621 5 Cd 2.1851165 0.1340004 0.1295544 -0.1886413 1.7131621 -0.5347872 0.5811365 -0.5960216 1.9000523 6 Cd 1.9000523 0.5811365 -0.5960216 0.1295544 2.1851165 0.1340004 -0.5347872 -0.1886413 1.7131621 7 Cd 2.1851165 -0.1340004 0.1295544 0.1886413 1.7131621 0.5347872 0.5811365 0.5960216 1.9000523 8 Cd 2.1851165 0.1340004 -0.1295544 -0.1886413 1.7131621 0.5347872 -0.5811365 0.5960216 1.9000523 9 Cd 1.9000523 0.5811365 0.5960216 0.1295544 2.1851165 -0.1340004 0.5347872 0.1886413 1.7131621 10 Cd 1.7131621 0.5347872 -0.1886413 0.5960216 1.9000523 -0.5811365 0.1340004 -0.1295544 2.1851165 11 Cd 1.7131621 0.5347872 0.1886413 0.5960216 1.9000523 0.5811365 -0.1340004 0.1295544 2.1851165 12 Cd 1.7131621 -0.5347872 -0.1886413 -0.5960216 1.9000523 0.5811365 0.1340004 0.1295544 2.1851165 13 Cd 1.7131621 -0.5347872 0.1886413 -0.5960216 1.9000523 -0.5811365 -0.1340004 -0.1295544 2.1851165 14 Cd 2.1851165 -0.1340004 -0.1295544 0.1886413 1.7131621 -0.5347872 -0.5811365 -0.5960216 1.9000523 15 Cd 1.9000523 -0.5811365 -0.5960216 -0.1295544 2.1851165 -0.1340004 -0.5347872 0.1886413 1.7131621 16 Cd 1.9000523 -0.5811365 0.5960216 -0.1295544 2.1851165 0.1340004 0.5347872 -0.1886413 1.7131621 17 Cd 2.1851165 0.1340004 0.1295544 -0.1886413 1.7131621 -0.5347872 0.5811365 -0.5960216 1.9000523 18 Cd 1.9000523 0.5811365 -0.5960216 0.1295544 2.1851165 0.1340004 -0.5347872 -0.1886413 1.7131621 19 Cd 2.1851165 -0.1340004 0.1295544 0.1886413 1.7131621 0.5347872 0.5811365 0.5960216 1.9000523 20 Cd 2.1851165 0.1340004 -0.1295544 -0.1886413 1.7131621 0.5347872 -0.5811365 0.5960216 1.9000523 21 Cd 1.9000523 0.5811365 0.5960216 0.1295544 2.1851165 -0.1340004 0.5347872 0.1886413 1.7131621 22 Cd 1.7131621 0.5347872 -0.1886413 0.5960216 1.9000523 -0.5811365 0.1340004 -0.1295544 2.1851165 23 Cd 1.7131621 0.5347872 0.1886413 0.5960216 1.9000523 0.5811365 -0.1340004 0.1295544 2.1851165 24 Cd 1.7131621 -0.5347872 -0.1886413 -0.5960216 1.9000523 0.5811365 0.1340004 0.1295544 2.1851165 25 Cd 2.1077444 -0.0138407 -0.2610558 -0.2610558 2.1077444 0.0138407 -0.0138407 0.2610558 2.1077444 26 Cd 2.1077444 -0.0138407 0.2610558 -0.2610558 2.1077444 -0.0138407 0.0138407 -0.2610558 2.1077444 27 Cd 2.1077444 0.0138407 -0.2610558 0.2610558 2.1077444 -0.0138407 -0.0138407 -0.2610558 2.1077444 28 Cd 2.1077444 0.0138407 0.2610558 0.2610558 2.1077444 0.0138407 0.0138407 0.2610558 2.1077444 29 Cd 2.1077444 -0.0138407 -0.2610558 -0.2610558 2.1077444 0.0138407 -0.0138407 0.2610558 2.1077444 30 Cd 2.1077444 -0.0138407 0.2610558 -0.2610558 2.1077444 -0.0138407 0.0138407 -0.2610558 2.1077444 31 Cd 2.1077444 0.0138407 -0.2610558 0.2610558 2.1077444 -0.0138407 -0.0138407 -0.2610558 2.1077444 32 Cd 2.1077444 0.0138407 0.2610558 0.2610558 2.1077444 0.0138407 0.0138407 0.2610558 2.1077444 33 Sb -1.1308261 -0.2736076 -0.1359952 -0.1359952 -1.1308261 0.2736076 -0.2736076 0.1359952 -1.1308261 34 Sb -1.1308261 -0.2736076 0.1359952 -0.1359952 -1.1308261 -0.2736076 0.2736076 -0.1359952 -1.1308261 35 Sb -1.1308261 0.2736076 -0.1359952 0.1359952 -1.1308261 -0.2736076 -0.2736076 -0.1359952 -1.1308261 36 Sb -1.1308261 0.2736076 0.1359952 0.1359952 -1.1308261 0.2736076 0.2736076 0.1359952 -1.1308261 37 Sb -1.1308261 -0.2736076 -0.1359952 -0.1359952 -1.1308261 0.2736076 -0.2736076 0.1359952 -1.1308261 38 Sb -1.1308261 -0.2736076 0.1359952 -0.1359952 -1.1308261 -0.2736076 0.2736076 -0.1359952 -1.1308261 39 Sb -1.1308261 0.2736076 -0.1359952 0.1359952 -1.1308261 -0.2736076 -0.2736076 -0.1359952 -1.1308261 40 Sb -1.1308261 0.2736076 0.1359952 0.1359952 -1.1308261 0.2736076 0.2736076 0.1359952 -1.1308261 41 Sb -1.0514954 0.5712133 -0.4733096 0.4733096 -1.0514954 -0.5712133 -0.5712133 -0.4733096 -1.0514954 42 Sb -1.0514954 -0.5712133 -0.4733096 -0.4733096 -1.0514954 0.5712133 -0.5712133 0.4733096 -1.0514954 43 Sb -1.0514954 -0.5712133 0.4733096 -0.4733096 -1.0514954 -0.5712133 0.5712133 -0.4733096 -1.0514954 44 Sb -1.0514954 0.5712133 0.4733096 0.4733096 -1.0514954 0.5712133 0.5712133 0.4733096 -1.0514954 45 Sb -1.0514954 0.5712133 -0.4733096 0.4733096 -1.0514954 -0.5712133 -0.5712133 -0.4733096 -1.0514954 46 Sb -1.0514954 -0.5712133 -0.4733096 -0.4733096 -1.0514954 0.5712133 -0.5712133 0.4733096 -1.0514954 47 Sb -1.0514954 -0.5712133 0.4733096 -0.4733096 -1.0514954 -0.5712133 0.5712133 -0.4733096 -1.0514954 48 Sb -1.0514954 0.5712133 0.4733096 0.4733096 -1.0514954 0.5712133 0.5712133 0.4733096 -1.0514954 49 I -1.8850419 0.3774011 -0.2855372 0.3714182 -1.9436299 -0.4625739 -0.2344259 -0.3811326 -1.8950820 50 I -1.8950820 -0.2344259 -0.3811326 -0.2855372 -1.8850419 0.3774011 -0.4625739 0.3714182 -1.9436299 51 I -1.9436299 -0.4625739 0.3714182 -0.3811326 -1.8950820 -0.2344259 0.3774011 -0.2855372 -1.8850419 52 I -1.9436299 -0.4625739 -0.3714182 -0.3811326 -1.8950820 0.2344259 -0.3774011 0.2855372 -1.8850419 53 I -1.8950820 0.2344259 0.3811326 0.2855372 -1.8850419 0.3774011 0.4625739 0.3714182 -1.9436299 54 I -1.9436299 0.4625739 0.3714182 0.3811326 -1.8950820 0.2344259 0.3774011 0.2855372 -1.8850419 55 I -1.8950820 -0.2344259 0.3811326 -0.2855372 -1.8850419 -0.3774011 0.4625739 -0.3714182 -1.9436299 56 I -1.8950820 0.2344259 -0.3811326 0.2855372 -1.8850419 -0.3774011 -0.4625739 -0.3714182 -1.9436299 57 I -1.9436299 0.4625739 -0.3714182 0.3811326 -1.8950820 -0.2344259 -0.3774011 -0.2855372 -1.8850419 58 I -1.8850419 -0.3774011 0.2855372 -0.3714182 -1.9436299 -0.4625739 0.2344259 -0.3811326 -1.8950820 59 I -1.8850419 -0.3774011 -0.2855372 -0.3714182 -1.9436299 0.4625739 -0.2344259 0.3811326 -1.8950820 60 I -1.8850419 0.3774011 0.2855372 0.3714182 -1.9436299 0.4625739 0.2344259 0.3811326 -1.8950820 61 I -1.8850419 0.3774011 -0.2855372 0.3714182 -1.9436299 -0.4625739 -0.2344259 -0.3811326 -1.8950820 62 I -1.8950820 -0.2344259 -0.3811326 -0.2855372 -1.8850419 0.3774011 -0.4625739 0.3714182 -1.9436299 63 I -1.9436299 -0.4625739 0.3714182 -0.3811326 -1.8950820 -0.2344259 0.3774011 -0.2855372 -1.8850419 64 I -1.9436299 -0.4625739 -0.3714182 -0.3811326 -1.8950820 0.2344259 -0.3774011 0.2855372 -1.8850419 65 I -1.8950820 0.2344259 0.3811326 0.2855372 -1.8850419 0.3774011 0.4625739 0.3714182 -1.9436299 66 I -1.9436299 0.4625739 0.3714182 0.3811326 -1.8950820 0.2344259 0.3774011 0.2855372 -1.8850419 67 I -1.8950820 -0.2344259 0.3811326 -0.2855372 -1.8850419 -0.3774011 0.4625739 -0.3714182 -1.9436299 68 I -1.8950820 0.2344259 -0.3811326 0.2855372 -1.8850419 -0.3774011 -0.4625739 -0.3714182 -1.9436299 69 I -1.9436299 0.4625739 -0.3714182 0.3811326 -1.8950820 -0.2344259 -0.3774011 -0.2855372 -1.8850419 70 I -1.8850419 -0.3774011 0.2855372 -0.3714182 -1.9436299 -0.4625739 0.2344259 -0.3811326 -1.8950820 71 I -1.8850419 -0.3774011 -0.2855372 -0.3714182 -1.9436299 0.4625739 -0.2344259 0.3811326 -1.8950820 72 I -1.8850419 0.3774011 0.2855372 0.3714182 -1.9436299 0.4625739 0.2344259 0.3811326 -1.8950820 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.720 Solver_block: 200 / 400 - Time: 0.708 Solver_block: 300 / 400 - Time: 0.707 Solver_block: 400 / 400 - Time: 0.707 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.860 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:49:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:49:19]------------------------- 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): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.535364840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.535364840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.535364840000000 Atomic positions (fractional): 1 Cd 0.02946764153729 0.01723251617820 0.25472717532225 112.411 2 Cd 0.25472717532225 0.02946764153729 0.01723251617820 112.411 3 Cd 0.01723251617820 0.25472717532225 0.02946764153729 112.411 4 Cd 0.48276748382180 0.74527282467775 0.52946764153729 112.411 5 Cd 0.75472717532225 0.47053235846271 0.98276748382180 112.411 6 Cd 0.98276748382180 0.75472717532225 0.47053235846271 112.411 7 Cd 0.24527282467775 0.97053235846271 0.51723251617820 112.411 8 Cd 0.74527282467775 0.52946764153729 0.48276748382180 112.411 9 Cd 0.51723251617820 0.24527282467775 0.97053235846271 112.411 10 Cd 0.52946764153729 0.48276748382180 0.74527282467775 112.411 11 Cd 0.97053235846271 0.51723251617820 0.24527282467775 112.411 12 Cd 0.47053235846271 0.98276748382180 0.75472717532225 112.411 13 Cd 0.97053235846271 0.98276748382180 0.74527282467775 112.411 14 Cd 0.74527282467775 0.97053235846271 0.98276748382180 112.411 15 Cd 0.98276748382180 0.74527282467775 0.97053235846271 112.411 16 Cd 0.51723251617820 0.25472717532225 0.47053235846271 112.411 17 Cd 0.24527282467775 0.52946764153729 0.01723251617820 112.411 18 Cd 0.01723251617820 0.24527282467775 0.52946764153729 112.411 19 Cd 0.75472717532225 0.02946764153729 0.48276748382180 112.411 20 Cd 0.25472717532225 0.47053235846271 0.51723251617820 112.411 21 Cd 0.48276748382180 0.75472717532225 0.02946764153729 112.411 22 Cd 0.47053235846271 0.51723251617820 0.25472717532225 112.411 23 Cd 0.02946764153729 0.48276748382180 0.75472717532225 112.411 24 Cd 0.52946764153729 0.01723251617820 0.24527282467775 112.411 25 Cd 0.77676845208550 0.22323154791450 0.72323154791450 112.411 26 Cd 0.72323154791450 0.77676845208550 0.22323154791450 112.411 27 Cd 0.22323154791450 0.72323154791450 0.77676845208550 112.411 28 Cd 0.27676845208550 0.27676845208550 0.27676845208550 112.411 29 Cd 0.22323154791450 0.77676845208550 0.27676845208550 112.411 30 Cd 0.27676845208550 0.22323154791450 0.77676845208550 112.411 31 Cd 0.77676845208550 0.27676845208550 0.22323154791450 112.411 32 Cd 0.72323154791450 0.72323154791450 0.72323154791450 112.411 33 Sb 0.89319527890916 0.10680472109084 0.60680472109084 121.760 34 Sb 0.60680472109084 0.89319527890916 0.10680472109084 121.760 35 Sb 0.10680472109084 0.60680472109084 0.89319527890916 121.760 36 Sb 0.39319527890916 0.39319527890916 0.39319527890916 121.760 37 Sb 0.10680472109084 0.89319527890916 0.39319527890916 121.760 38 Sb 0.39319527890916 0.10680472109084 0.89319527890916 121.760 39 Sb 0.89319527890916 0.39319527890916 0.10680472109084 121.760 40 Sb 0.60680472109084 0.60680472109084 0.60680472109084 121.760 41 Sb 0.55907746874758 0.05907746874758 0.44092253125242 121.760 42 Sb 0.44092253125242 0.55907746874758 0.05907746874758 121.760 43 Sb 0.05907746874758 0.44092253125242 0.55907746874758 121.760 44 Sb 0.94092253125242 0.94092253125242 0.94092253125242 121.760 45 Sb 0.44092253125242 0.94092253125242 0.55907746874758 121.760 46 Sb 0.55907746874758 0.44092253125242 0.94092253125242 121.760 47 Sb 0.94092253125242 0.55907746874758 0.44092253125242 121.760 48 Sb 0.05907746874758 0.05907746874758 0.05907746874758 121.760 49 I 0.23091396705168 0.18273211771979 0.56907037267982 126.904 50 I 0.56907037267982 0.23091396705168 0.18273211771979 126.904 51 I 0.18273211771979 0.56907037267982 0.23091396705168 126.904 52 I 0.31726788228021 0.43092962732018 0.73091396705168 126.904 53 I 0.06907037267982 0.26908603294832 0.81726788228021 126.904 54 I 0.81726788228021 0.06907037267982 0.26908603294832 126.904 55 I 0.93092962732018 0.76908603294832 0.68273211771979 126.904 56 I 0.43092962732018 0.73091396705168 0.31726788228021 126.904 57 I 0.68273211771979 0.93092962732018 0.76908603294832 126.904 58 I 0.73091396705168 0.31726788228021 0.43092962732018 126.904 59 I 0.76908603294832 0.68273211771979 0.93092962732018 126.904 60 I 0.26908603294832 0.81726788228021 0.06907037267982 126.904 61 I 0.76908603294832 0.81726788228021 0.43092962732018 126.904 62 I 0.43092962732018 0.76908603294832 0.81726788228021 126.904 63 I 0.81726788228021 0.43092962732018 0.76908603294832 126.904 64 I 0.68273211771979 0.56907037267982 0.26908603294832 126.904 65 I 0.93092962732018 0.73091396705168 0.18273211771979 126.904 66 I 0.18273211771979 0.93092962732018 0.73091396705168 126.904 67 I 0.06907037267982 0.23091396705168 0.31726788228021 126.904 68 I 0.56907037267982 0.26908603294832 0.68273211771979 126.904 69 I 0.31726788228021 0.06907037267982 0.23091396705168 126.904 70 I 0.26908603294832 0.68273211771979 0.56907037267982 126.904 71 I 0.23091396705168 0.31726788228021 0.06907037267982 126.904 72 I 0.73091396705168 0.18273211771979 0.93092962732018 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.535364840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.535364840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.535364840000000 Atomic positions (fractional): 1 Cd 0.02946764153729 0.01723251617820 0.25472717532225 112.411 > 1 2 Cd 0.25472717532225 0.02946764153729 0.01723251617820 112.411 > 2 3 Cd 0.01723251617820 0.25472717532225 0.02946764153729 112.411 > 3 4 Cd 0.48276748382180 0.74527282467775 0.52946764153729 112.411 > 4 5 Cd 0.75472717532225 0.47053235846271 0.98276748382180 112.411 > 5 6 Cd 0.98276748382180 0.75472717532225 0.47053235846271 112.411 > 6 7 Cd 0.24527282467775 0.97053235846271 0.51723251617820 112.411 > 7 8 Cd 0.74527282467775 0.52946764153729 0.48276748382180 112.411 > 8 9 Cd 0.51723251617820 0.24527282467775 0.97053235846271 112.411 > 9 10 Cd 0.52946764153729 0.48276748382180 0.74527282467775 112.411 > 10 11 Cd 0.97053235846271 0.51723251617820 0.24527282467775 112.411 > 11 12 Cd 0.47053235846271 0.98276748382180 0.75472717532225 112.411 > 12 13 Cd 0.97053235846271 0.98276748382180 0.74527282467775 112.411 > 13 14 Cd 0.74527282467775 0.97053235846271 0.98276748382180 112.411 > 14 15 Cd 0.98276748382180 0.74527282467775 0.97053235846271 112.411 > 15 16 Cd 0.51723251617820 0.25472717532225 0.47053235846271 112.411 > 16 17 Cd 0.24527282467775 0.52946764153729 0.01723251617820 112.411 > 17 18 Cd 0.01723251617820 0.24527282467775 0.52946764153729 112.411 > 18 19 Cd 0.75472717532225 0.02946764153729 0.48276748382180 112.411 > 19 20 Cd 0.25472717532225 0.47053235846271 0.51723251617820 112.411 > 20 21 Cd 0.48276748382180 0.75472717532225 0.02946764153729 112.411 > 21 22 Cd 0.47053235846271 0.51723251617820 0.25472717532225 112.411 > 22 23 Cd 0.02946764153729 0.48276748382180 0.75472717532225 112.411 > 23 24 Cd 0.52946764153729 0.01723251617820 0.24527282467775 112.411 > 24 25 Cd 0.77676845208550 0.22323154791450 0.72323154791450 112.411 > 25 26 Cd 0.72323154791450 0.77676845208550 0.22323154791450 112.411 > 26 27 Cd 0.22323154791450 0.72323154791450 0.77676845208550 112.411 > 27 28 Cd 0.27676845208550 0.27676845208550 0.27676845208550 112.411 > 28 29 Cd 0.22323154791450 0.77676845208550 0.27676845208550 112.411 > 29 30 Cd 0.27676845208550 0.22323154791450 0.77676845208550 112.411 > 30 31 Cd 0.77676845208550 0.27676845208550 0.22323154791450 112.411 > 31 32 Cd 0.72323154791450 0.72323154791450 0.72323154791450 112.411 > 32 33 Sb 0.89319527890916 0.10680472109084 0.60680472109084 121.760 > 33 34 Sb 0.60680472109084 0.89319527890916 0.10680472109084 121.760 > 34 35 Sb 0.10680472109084 0.60680472109084 0.89319527890916 121.760 > 35 36 Sb 0.39319527890916 0.39319527890916 0.39319527890916 121.760 > 36 37 Sb 0.10680472109084 0.89319527890916 0.39319527890916 121.760 > 37 38 Sb 0.39319527890916 0.10680472109084 0.89319527890916 121.760 > 38 39 Sb 0.89319527890916 0.39319527890916 0.10680472109084 121.760 > 39 40 Sb 0.60680472109084 0.60680472109084 0.60680472109084 121.760 > 40 41 Sb 0.55907746874758 0.05907746874758 0.44092253125242 121.760 > 41 42 Sb 0.44092253125242 0.55907746874758 0.05907746874758 121.760 > 42 43 Sb 0.05907746874758 0.44092253125242 0.55907746874758 121.760 > 43 44 Sb 0.94092253125242 0.94092253125242 0.94092253125242 121.760 > 44 45 Sb 0.44092253125242 0.94092253125242 0.55907746874758 121.760 > 45 46 Sb 0.55907746874758 0.44092253125242 0.94092253125242 121.760 > 46 47 Sb 0.94092253125242 0.55907746874758 0.44092253125242 121.760 > 47 48 Sb 0.05907746874758 0.05907746874758 0.05907746874758 121.760 > 48 49 I 0.23091396705168 0.18273211771979 0.56907037267982 126.904 > 49 50 I 0.56907037267982 0.23091396705168 0.18273211771979 126.904 > 50 51 I 0.18273211771979 0.56907037267982 0.23091396705168 126.904 > 51 52 I 0.31726788228021 0.43092962732018 0.73091396705168 126.904 > 52 53 I 0.06907037267982 0.26908603294832 0.81726788228021 126.904 > 53 54 I 0.81726788228021 0.06907037267982 0.26908603294832 126.904 > 54 55 I 0.93092962732018 0.76908603294832 0.68273211771979 126.904 > 55 56 I 0.43092962732018 0.73091396705168 0.31726788228021 126.904 > 56 57 I 0.68273211771979 0.93092962732018 0.76908603294832 126.904 > 57 58 I 0.73091396705168 0.31726788228021 0.43092962732018 126.904 > 58 59 I 0.76908603294832 0.68273211771979 0.93092962732018 126.904 > 59 60 I 0.26908603294832 0.81726788228021 0.06907037267982 126.904 > 60 61 I 0.76908603294832 0.81726788228021 0.43092962732018 126.904 > 61 62 I 0.43092962732018 0.76908603294832 0.81726788228021 126.904 > 62 63 I 0.81726788228021 0.43092962732018 0.76908603294832 126.904 > 63 64 I 0.68273211771979 0.56907037267982 0.26908603294832 126.904 > 64 65 I 0.93092962732018 0.73091396705168 0.18273211771979 126.904 > 65 66 I 0.18273211771979 0.93092962732018 0.73091396705168 126.904 > 66 67 I 0.06907037267982 0.23091396705168 0.31726788228021 126.904 > 67 68 I 0.56907037267982 0.26908603294832 0.68273211771979 126.904 > 68 69 I 0.31726788228021 0.06907037267982 0.23091396705168 126.904 > 69 70 I 0.26908603294832 0.68273211771979 0.56907037267982 126.904 > 70 71 I 0.23091396705168 0.31726788228021 0.06907037267982 126.904 > 71 72 I 0.73091396705168 0.18273211771979 0.93092962732018 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3284400 0.0000000 0.0000000 0.0000000 9.3284400 0.0000000 0.0000000 0.0000000 9.3284400 -------------------------- Born effective charges -------------------------- 1 Cd 1.7131621 -0.5347872 0.1886413 -0.5960216 1.9000523 -0.5811365 -0.1340004 -0.1295544 2.1851165 2 Cd 2.1851165 -0.1340004 -0.1295544 0.1886413 1.7131621 -0.5347872 -0.5811365 -0.5960216 1.9000523 3 Cd 1.9000523 -0.5811365 -0.5960216 -0.1295544 2.1851165 -0.1340004 -0.5347872 0.1886413 1.7131621 4 Cd 1.9000523 -0.5811365 0.5960216 -0.1295544 2.1851165 0.1340004 0.5347872 -0.1886413 1.7131621 5 Cd 2.1851165 0.1340004 0.1295544 -0.1886413 1.7131621 -0.5347872 0.5811365 -0.5960216 1.9000523 6 Cd 1.9000523 0.5811365 -0.5960216 0.1295544 2.1851165 0.1340004 -0.5347872 -0.1886413 1.7131621 7 Cd 2.1851165 -0.1340004 0.1295544 0.1886413 1.7131621 0.5347872 0.5811365 0.5960216 1.9000523 8 Cd 2.1851165 0.1340004 -0.1295544 -0.1886413 1.7131621 0.5347872 -0.5811365 0.5960216 1.9000523 9 Cd 1.9000523 0.5811365 0.5960216 0.1295544 2.1851165 -0.1340004 0.5347872 0.1886413 1.7131621 10 Cd 1.7131621 0.5347872 -0.1886413 0.5960216 1.9000523 -0.5811365 0.1340004 -0.1295544 2.1851165 11 Cd 1.7131621 0.5347872 0.1886413 0.5960216 1.9000523 0.5811365 -0.1340004 0.1295544 2.1851165 12 Cd 1.7131621 -0.5347872 -0.1886413 -0.5960216 1.9000523 0.5811365 0.1340004 0.1295544 2.1851165 13 Cd 1.7131621 -0.5347872 0.1886413 -0.5960216 1.9000523 -0.5811365 -0.1340004 -0.1295544 2.1851165 14 Cd 2.1851165 -0.1340004 -0.1295544 0.1886413 1.7131621 -0.5347872 -0.5811365 -0.5960216 1.9000523 15 Cd 1.9000523 -0.5811365 -0.5960216 -0.1295544 2.1851165 -0.1340004 -0.5347872 0.1886413 1.7131621 16 Cd 1.9000523 -0.5811365 0.5960216 -0.1295544 2.1851165 0.1340004 0.5347872 -0.1886413 1.7131621 17 Cd 2.1851165 0.1340004 0.1295544 -0.1886413 1.7131621 -0.5347872 0.5811365 -0.5960216 1.9000523 18 Cd 1.9000523 0.5811365 -0.5960216 0.1295544 2.1851165 0.1340004 -0.5347872 -0.1886413 1.7131621 19 Cd 2.1851165 -0.1340004 0.1295544 0.1886413 1.7131621 0.5347872 0.5811365 0.5960216 1.9000523 20 Cd 2.1851165 0.1340004 -0.1295544 -0.1886413 1.7131621 0.5347872 -0.5811365 0.5960216 1.9000523 21 Cd 1.9000523 0.5811365 0.5960216 0.1295544 2.1851165 -0.1340004 0.5347872 0.1886413 1.7131621 22 Cd 1.7131621 0.5347872 -0.1886413 0.5960216 1.9000523 -0.5811365 0.1340004 -0.1295544 2.1851165 23 Cd 1.7131621 0.5347872 0.1886413 0.5960216 1.9000523 0.5811365 -0.1340004 0.1295544 2.1851165 24 Cd 1.7131621 -0.5347872 -0.1886413 -0.5960216 1.9000523 0.5811365 0.1340004 0.1295544 2.1851165 25 Cd 2.1077444 -0.0138407 -0.2610558 -0.2610558 2.1077444 0.0138407 -0.0138407 0.2610558 2.1077444 26 Cd 2.1077444 -0.0138407 0.2610558 -0.2610558 2.1077444 -0.0138407 0.0138407 -0.2610558 2.1077444 27 Cd 2.1077444 0.0138407 -0.2610558 0.2610558 2.1077444 -0.0138407 -0.0138407 -0.2610558 2.1077444 28 Cd 2.1077444 0.0138407 0.2610558 0.2610558 2.1077444 0.0138407 0.0138407 0.2610558 2.1077444 29 Cd 2.1077444 -0.0138407 -0.2610558 -0.2610558 2.1077444 0.0138407 -0.0138407 0.2610558 2.1077444 30 Cd 2.1077444 -0.0138407 0.2610558 -0.2610558 2.1077444 -0.0138407 0.0138407 -0.2610558 2.1077444 31 Cd 2.1077444 0.0138407 -0.2610558 0.2610558 2.1077444 -0.0138407 -0.0138407 -0.2610558 2.1077444 32 Cd 2.1077444 0.0138407 0.2610558 0.2610558 2.1077444 0.0138407 0.0138407 0.2610558 2.1077444 33 Sb -1.1308261 -0.2736076 -0.1359952 -0.1359952 -1.1308261 0.2736076 -0.2736076 0.1359952 -1.1308261 34 Sb -1.1308261 -0.2736076 0.1359952 -0.1359952 -1.1308261 -0.2736076 0.2736076 -0.1359952 -1.1308261 35 Sb -1.1308261 0.2736076 -0.1359952 0.1359952 -1.1308261 -0.2736076 -0.2736076 -0.1359952 -1.1308261 36 Sb -1.1308261 0.2736076 0.1359952 0.1359952 -1.1308261 0.2736076 0.2736076 0.1359952 -1.1308261 37 Sb -1.1308261 -0.2736076 -0.1359952 -0.1359952 -1.1308261 0.2736076 -0.2736076 0.1359952 -1.1308261 38 Sb -1.1308261 -0.2736076 0.1359952 -0.1359952 -1.1308261 -0.2736076 0.2736076 -0.1359952 -1.1308261 39 Sb -1.1308261 0.2736076 -0.1359952 0.1359952 -1.1308261 -0.2736076 -0.2736076 -0.1359952 -1.1308261 40 Sb -1.1308261 0.2736076 0.1359952 0.1359952 -1.1308261 0.2736076 0.2736076 0.1359952 -1.1308261 41 Sb -1.0514954 0.5712133 -0.4733096 0.4733096 -1.0514954 -0.5712133 -0.5712133 -0.4733096 -1.0514954 42 Sb -1.0514954 -0.5712133 -0.4733096 -0.4733096 -1.0514954 0.5712133 -0.5712133 0.4733096 -1.0514954 43 Sb -1.0514954 -0.5712133 0.4733096 -0.4733096 -1.0514954 -0.5712133 0.5712133 -0.4733096 -1.0514954 44 Sb -1.0514954 0.5712133 0.4733096 0.4733096 -1.0514954 0.5712133 0.5712133 0.4733096 -1.0514954 45 Sb -1.0514954 0.5712133 -0.4733096 0.4733096 -1.0514954 -0.5712133 -0.5712133 -0.4733096 -1.0514954 46 Sb -1.0514954 -0.5712133 -0.4733096 -0.4733096 -1.0514954 0.5712133 -0.5712133 0.4733096 -1.0514954 47 Sb -1.0514954 -0.5712133 0.4733096 -0.4733096 -1.0514954 -0.5712133 0.5712133 -0.4733096 -1.0514954 48 Sb -1.0514954 0.5712133 0.4733096 0.4733096 -1.0514954 0.5712133 0.5712133 0.4733096 -1.0514954 49 I -1.8850419 0.3774011 -0.2855372 0.3714182 -1.9436299 -0.4625739 -0.2344259 -0.3811326 -1.8950820 50 I -1.8950820 -0.2344259 -0.3811326 -0.2855372 -1.8850419 0.3774011 -0.4625739 0.3714182 -1.9436299 51 I -1.9436299 -0.4625739 0.3714182 -0.3811326 -1.8950820 -0.2344259 0.3774011 -0.2855372 -1.8850419 52 I -1.9436299 -0.4625739 -0.3714182 -0.3811326 -1.8950820 0.2344259 -0.3774011 0.2855372 -1.8850419 53 I -1.8950820 0.2344259 0.3811326 0.2855372 -1.8850419 0.3774011 0.4625739 0.3714182 -1.9436299 54 I -1.9436299 0.4625739 0.3714182 0.3811326 -1.8950820 0.2344259 0.3774011 0.2855372 -1.8850419 55 I -1.8950820 -0.2344259 0.3811326 -0.2855372 -1.8850419 -0.3774011 0.4625739 -0.3714182 -1.9436299 56 I -1.8950820 0.2344259 -0.3811326 0.2855372 -1.8850419 -0.3774011 -0.4625739 -0.3714182 -1.9436299 57 I -1.9436299 0.4625739 -0.3714182 0.3811326 -1.8950820 -0.2344259 -0.3774011 -0.2855372 -1.8850419 58 I -1.8850419 -0.3774011 0.2855372 -0.3714182 -1.9436299 -0.4625739 0.2344259 -0.3811326 -1.8950820 59 I -1.8850419 -0.3774011 -0.2855372 -0.3714182 -1.9436299 0.4625739 -0.2344259 0.3811326 -1.8950820 60 I -1.8850419 0.3774011 0.2855372 0.3714182 -1.9436299 0.4625739 0.2344259 0.3811326 -1.8950820 61 I -1.8850419 0.3774011 -0.2855372 0.3714182 -1.9436299 -0.4625739 -0.2344259 -0.3811326 -1.8950820 62 I -1.8950820 -0.2344259 -0.3811326 -0.2855372 -1.8850419 0.3774011 -0.4625739 0.3714182 -1.9436299 63 I -1.9436299 -0.4625739 0.3714182 -0.3811326 -1.8950820 -0.2344259 0.3774011 -0.2855372 -1.8850419 64 I -1.9436299 -0.4625739 -0.3714182 -0.3811326 -1.8950820 0.2344259 -0.3774011 0.2855372 -1.8850419 65 I -1.8950820 0.2344259 0.3811326 0.2855372 -1.8850419 0.3774011 0.4625739 0.3714182 -1.9436299 66 I -1.9436299 0.4625739 0.3714182 0.3811326 -1.8950820 0.2344259 0.3774011 0.2855372 -1.8850419 67 I -1.8950820 -0.2344259 0.3811326 -0.2855372 -1.8850419 -0.3774011 0.4625739 -0.3714182 -1.9436299 68 I -1.8950820 0.2344259 -0.3811326 0.2855372 -1.8850419 -0.3774011 -0.4625739 -0.3714182 -1.9436299 69 I -1.9436299 0.4625739 -0.3714182 0.3811326 -1.8950820 -0.2344259 -0.3774011 -0.2855372 -1.8850419 70 I -1.8850419 -0.3774011 0.2855372 -0.3714182 -1.9436299 -0.4625739 0.2344259 -0.3811326 -1.8950820 71 I -1.8850419 -0.3774011 -0.2855372 -0.3714182 -1.9436299 0.4625739 -0.2344259 0.3811326 -1.8950820 72 I -1.8850419 0.3774011 0.2855372 0.3714182 -1.9436299 0.4625739 0.2344259 0.3811326 -1.8950820 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:49:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:49:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.535364840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.535364840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.535364840000000 Atomic positions (fractional): 1 Cd 0.02946764153729 0.01723251617820 0.25472717532225 112.411 2 Cd 0.25472717532225 0.02946764153729 0.01723251617820 112.411 3 Cd 0.01723251617820 0.25472717532225 0.02946764153729 112.411 4 Cd 0.48276748382180 0.74527282467775 0.52946764153729 112.411 5 Cd 0.75472717532225 0.47053235846271 0.98276748382180 112.411 6 Cd 0.98276748382180 0.75472717532225 0.47053235846271 112.411 7 Cd 0.24527282467775 0.97053235846271 0.51723251617820 112.411 8 Cd 0.74527282467775 0.52946764153729 0.48276748382180 112.411 9 Cd 0.51723251617820 0.24527282467775 0.97053235846271 112.411 10 Cd 0.52946764153729 0.48276748382180 0.74527282467775 112.411 11 Cd 0.97053235846271 0.51723251617820 0.24527282467775 112.411 12 Cd 0.47053235846271 0.98276748382180 0.75472717532225 112.411 13 Cd 0.97053235846271 0.98276748382180 0.74527282467775 112.411 14 Cd 0.74527282467775 0.97053235846271 0.98276748382180 112.411 15 Cd 0.98276748382180 0.74527282467775 0.97053235846271 112.411 16 Cd 0.51723251617820 0.25472717532225 0.47053235846271 112.411 17 Cd 0.24527282467775 0.52946764153729 0.01723251617820 112.411 18 Cd 0.01723251617820 0.24527282467775 0.52946764153729 112.411 19 Cd 0.75472717532225 0.02946764153729 0.48276748382180 112.411 20 Cd 0.25472717532225 0.47053235846271 0.51723251617820 112.411 21 Cd 0.48276748382180 0.75472717532225 0.02946764153729 112.411 22 Cd 0.47053235846271 0.51723251617820 0.25472717532225 112.411 23 Cd 0.02946764153729 0.48276748382180 0.75472717532225 112.411 24 Cd 0.52946764153729 0.01723251617820 0.24527282467775 112.411 25 Cd 0.77676845208550 0.22323154791450 0.72323154791450 112.411 26 Cd 0.72323154791450 0.77676845208550 0.22323154791450 112.411 27 Cd 0.22323154791450 0.72323154791450 0.77676845208550 112.411 28 Cd 0.27676845208550 0.27676845208550 0.27676845208550 112.411 29 Cd 0.22323154791450 0.77676845208550 0.27676845208550 112.411 30 Cd 0.27676845208550 0.22323154791450 0.77676845208550 112.411 31 Cd 0.77676845208550 0.27676845208550 0.22323154791450 112.411 32 Cd 0.72323154791450 0.72323154791450 0.72323154791450 112.411 33 Sb 0.89319527890916 0.10680472109084 0.60680472109084 121.760 34 Sb 0.60680472109084 0.89319527890916 0.10680472109084 121.760 35 Sb 0.10680472109084 0.60680472109084 0.89319527890916 121.760 36 Sb 0.39319527890916 0.39319527890916 0.39319527890916 121.760 37 Sb 0.10680472109084 0.89319527890916 0.39319527890916 121.760 38 Sb 0.39319527890916 0.10680472109084 0.89319527890916 121.760 39 Sb 0.89319527890916 0.39319527890916 0.10680472109084 121.760 40 Sb 0.60680472109084 0.60680472109084 0.60680472109084 121.760 41 Sb 0.55907746874758 0.05907746874758 0.44092253125242 121.760 42 Sb 0.44092253125242 0.55907746874758 0.05907746874758 121.760 43 Sb 0.05907746874758 0.44092253125242 0.55907746874758 121.760 44 Sb 0.94092253125242 0.94092253125242 0.94092253125242 121.760 45 Sb 0.44092253125242 0.94092253125242 0.55907746874758 121.760 46 Sb 0.55907746874758 0.44092253125242 0.94092253125242 121.760 47 Sb 0.94092253125242 0.55907746874758 0.44092253125242 121.760 48 Sb 0.05907746874758 0.05907746874758 0.05907746874758 121.760 49 I 0.23091396705168 0.18273211771979 0.56907037267982 126.904 50 I 0.56907037267982 0.23091396705168 0.18273211771979 126.904 51 I 0.18273211771979 0.56907037267982 0.23091396705168 126.904 52 I 0.31726788228021 0.43092962732018 0.73091396705168 126.904 53 I 0.06907037267982 0.26908603294832 0.81726788228021 126.904 54 I 0.81726788228021 0.06907037267982 0.26908603294832 126.904 55 I 0.93092962732018 0.76908603294832 0.68273211771979 126.904 56 I 0.43092962732018 0.73091396705168 0.31726788228021 126.904 57 I 0.68273211771979 0.93092962732018 0.76908603294832 126.904 58 I 0.73091396705168 0.31726788228021 0.43092962732018 126.904 59 I 0.76908603294832 0.68273211771979 0.93092962732018 126.904 60 I 0.26908603294832 0.81726788228021 0.06907037267982 126.904 61 I 0.76908603294832 0.81726788228021 0.43092962732018 126.904 62 I 0.43092962732018 0.76908603294832 0.81726788228021 126.904 63 I 0.81726788228021 0.43092962732018 0.76908603294832 126.904 64 I 0.68273211771979 0.56907037267982 0.26908603294832 126.904 65 I 0.93092962732018 0.73091396705168 0.18273211771979 126.904 66 I 0.18273211771979 0.93092962732018 0.73091396705168 126.904 67 I 0.06907037267982 0.23091396705168 0.31726788228021 126.904 68 I 0.56907037267982 0.26908603294832 0.68273211771979 126.904 69 I 0.31726788228021 0.06907037267982 0.23091396705168 126.904 70 I 0.26908603294832 0.68273211771979 0.56907037267982 126.904 71 I 0.23091396705168 0.31726788228021 0.06907037267982 126.904 72 I 0.73091396705168 0.18273211771979 0.93092962732018 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.535364840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.535364840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.535364840000000 Atomic positions (fractional): 1 Cd 0.02946764153729 0.01723251617820 0.25472717532225 112.411 > 1 2 Cd 0.25472717532225 0.02946764153729 0.01723251617820 112.411 > 2 3 Cd 0.01723251617820 0.25472717532225 0.02946764153729 112.411 > 3 4 Cd 0.48276748382180 0.74527282467775 0.52946764153729 112.411 > 4 5 Cd 0.75472717532225 0.47053235846271 0.98276748382180 112.411 > 5 6 Cd 0.98276748382180 0.75472717532225 0.47053235846271 112.411 > 6 7 Cd 0.24527282467775 0.97053235846271 0.51723251617820 112.411 > 7 8 Cd 0.74527282467775 0.52946764153729 0.48276748382180 112.411 > 8 9 Cd 0.51723251617820 0.24527282467775 0.97053235846271 112.411 > 9 10 Cd 0.52946764153729 0.48276748382180 0.74527282467775 112.411 > 10 11 Cd 0.97053235846271 0.51723251617820 0.24527282467775 112.411 > 11 12 Cd 0.47053235846271 0.98276748382180 0.75472717532225 112.411 > 12 13 Cd 0.97053235846271 0.98276748382180 0.74527282467775 112.411 > 13 14 Cd 0.74527282467775 0.97053235846271 0.98276748382180 112.411 > 14 15 Cd 0.98276748382180 0.74527282467775 0.97053235846271 112.411 > 15 16 Cd 0.51723251617820 0.25472717532225 0.47053235846271 112.411 > 16 17 Cd 0.24527282467775 0.52946764153729 0.01723251617820 112.411 > 17 18 Cd 0.01723251617820 0.24527282467775 0.52946764153729 112.411 > 18 19 Cd 0.75472717532225 0.02946764153729 0.48276748382180 112.411 > 19 20 Cd 0.25472717532225 0.47053235846271 0.51723251617820 112.411 > 20 21 Cd 0.48276748382180 0.75472717532225 0.02946764153729 112.411 > 21 22 Cd 0.47053235846271 0.51723251617820 0.25472717532225 112.411 > 22 23 Cd 0.02946764153729 0.48276748382180 0.75472717532225 112.411 > 23 24 Cd 0.52946764153729 0.01723251617820 0.24527282467775 112.411 > 24 25 Cd 0.77676845208550 0.22323154791450 0.72323154791450 112.411 > 25 26 Cd 0.72323154791450 0.77676845208550 0.22323154791450 112.411 > 26 27 Cd 0.22323154791450 0.72323154791450 0.77676845208550 112.411 > 27 28 Cd 0.27676845208550 0.27676845208550 0.27676845208550 112.411 > 28 29 Cd 0.22323154791450 0.77676845208550 0.27676845208550 112.411 > 29 30 Cd 0.27676845208550 0.22323154791450 0.77676845208550 112.411 > 30 31 Cd 0.77676845208550 0.27676845208550 0.22323154791450 112.411 > 31 32 Cd 0.72323154791450 0.72323154791450 0.72323154791450 112.411 > 32 33 Sb 0.89319527890916 0.10680472109084 0.60680472109084 121.760 > 33 34 Sb 0.60680472109084 0.89319527890916 0.10680472109084 121.760 > 34 35 Sb 0.10680472109084 0.60680472109084 0.89319527890916 121.760 > 35 36 Sb 0.39319527890916 0.39319527890916 0.39319527890916 121.760 > 36 37 Sb 0.10680472109084 0.89319527890916 0.39319527890916 121.760 > 37 38 Sb 0.39319527890916 0.10680472109084 0.89319527890916 121.760 > 38 39 Sb 0.89319527890916 0.39319527890916 0.10680472109084 121.760 > 39 40 Sb 0.60680472109084 0.60680472109084 0.60680472109084 121.760 > 40 41 Sb 0.55907746874758 0.05907746874758 0.44092253125242 121.760 > 41 42 Sb 0.44092253125242 0.55907746874758 0.05907746874758 121.760 > 42 43 Sb 0.05907746874758 0.44092253125242 0.55907746874758 121.760 > 43 44 Sb 0.94092253125242 0.94092253125242 0.94092253125242 121.760 > 44 45 Sb 0.44092253125242 0.94092253125242 0.55907746874758 121.760 > 45 46 Sb 0.55907746874758 0.44092253125242 0.94092253125242 121.760 > 46 47 Sb 0.94092253125242 0.55907746874758 0.44092253125242 121.760 > 47 48 Sb 0.05907746874758 0.05907746874758 0.05907746874758 121.760 > 48 49 I 0.23091396705168 0.18273211771979 0.56907037267982 126.904 > 49 50 I 0.56907037267982 0.23091396705168 0.18273211771979 126.904 > 50 51 I 0.18273211771979 0.56907037267982 0.23091396705168 126.904 > 51 52 I 0.31726788228021 0.43092962732018 0.73091396705168 126.904 > 52 53 I 0.06907037267982 0.26908603294832 0.81726788228021 126.904 > 53 54 I 0.81726788228021 0.06907037267982 0.26908603294832 126.904 > 54 55 I 0.93092962732018 0.76908603294832 0.68273211771979 126.904 > 55 56 I 0.43092962732018 0.73091396705168 0.31726788228021 126.904 > 56 57 I 0.68273211771979 0.93092962732018 0.76908603294832 126.904 > 57 58 I 0.73091396705168 0.31726788228021 0.43092962732018 126.904 > 58 59 I 0.76908603294832 0.68273211771979 0.93092962732018 126.904 > 59 60 I 0.26908603294832 0.81726788228021 0.06907037267982 126.904 > 60 61 I 0.76908603294832 0.81726788228021 0.43092962732018 126.904 > 61 62 I 0.43092962732018 0.76908603294832 0.81726788228021 126.904 > 62 63 I 0.81726788228021 0.43092962732018 0.76908603294832 126.904 > 63 64 I 0.68273211771979 0.56907037267982 0.26908603294832 126.904 > 64 65 I 0.93092962732018 0.73091396705168 0.18273211771979 126.904 > 65 66 I 0.18273211771979 0.93092962732018 0.73091396705168 126.904 > 66 67 I 0.06907037267982 0.23091396705168 0.31726788228021 126.904 > 67 68 I 0.56907037267982 0.26908603294832 0.68273211771979 126.904 > 68 69 I 0.31726788228021 0.06907037267982 0.23091396705168 126.904 > 69 70 I 0.26908603294832 0.68273211771979 0.56907037267982 126.904 > 70 71 I 0.23091396705168 0.31726788228021 0.06907037267982 126.904 > 71 72 I 0.73091396705168 0.18273211771979 0.93092962732018 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3284400 0.0000000 0.0000000 0.0000000 9.3284400 0.0000000 0.0000000 0.0000000 9.3284400 -------------------------- Born effective charges -------------------------- 1 Cd 1.7131621 -0.5347872 0.1886413 -0.5960216 1.9000523 -0.5811365 -0.1340004 -0.1295544 2.1851165 2 Cd 2.1851165 -0.1340004 -0.1295544 0.1886413 1.7131621 -0.5347872 -0.5811365 -0.5960216 1.9000523 3 Cd 1.9000523 -0.5811365 -0.5960216 -0.1295544 2.1851165 -0.1340004 -0.5347872 0.1886413 1.7131621 4 Cd 1.9000523 -0.5811365 0.5960216 -0.1295544 2.1851165 0.1340004 0.5347872 -0.1886413 1.7131621 5 Cd 2.1851165 0.1340004 0.1295544 -0.1886413 1.7131621 -0.5347872 0.5811365 -0.5960216 1.9000523 6 Cd 1.9000523 0.5811365 -0.5960216 0.1295544 2.1851165 0.1340004 -0.5347872 -0.1886413 1.7131621 7 Cd 2.1851165 -0.1340004 0.1295544 0.1886413 1.7131621 0.5347872 0.5811365 0.5960216 1.9000523 8 Cd 2.1851165 0.1340004 -0.1295544 -0.1886413 1.7131621 0.5347872 -0.5811365 0.5960216 1.9000523 9 Cd 1.9000523 0.5811365 0.5960216 0.1295544 2.1851165 -0.1340004 0.5347872 0.1886413 1.7131621 10 Cd 1.7131621 0.5347872 -0.1886413 0.5960216 1.9000523 -0.5811365 0.1340004 -0.1295544 2.1851165 11 Cd 1.7131621 0.5347872 0.1886413 0.5960216 1.9000523 0.5811365 -0.1340004 0.1295544 2.1851165 12 Cd 1.7131621 -0.5347872 -0.1886413 -0.5960216 1.9000523 0.5811365 0.1340004 0.1295544 2.1851165 13 Cd 1.7131621 -0.5347872 0.1886413 -0.5960216 1.9000523 -0.5811365 -0.1340004 -0.1295544 2.1851165 14 Cd 2.1851165 -0.1340004 -0.1295544 0.1886413 1.7131621 -0.5347872 -0.5811365 -0.5960216 1.9000523 15 Cd 1.9000523 -0.5811365 -0.5960216 -0.1295544 2.1851165 -0.1340004 -0.5347872 0.1886413 1.7131621 16 Cd 1.9000523 -0.5811365 0.5960216 -0.1295544 2.1851165 0.1340004 0.5347872 -0.1886413 1.7131621 17 Cd 2.1851165 0.1340004 0.1295544 -0.1886413 1.7131621 -0.5347872 0.5811365 -0.5960216 1.9000523 18 Cd 1.9000523 0.5811365 -0.5960216 0.1295544 2.1851165 0.1340004 -0.5347872 -0.1886413 1.7131621 19 Cd 2.1851165 -0.1340004 0.1295544 0.1886413 1.7131621 0.5347872 0.5811365 0.5960216 1.9000523 20 Cd 2.1851165 0.1340004 -0.1295544 -0.1886413 1.7131621 0.5347872 -0.5811365 0.5960216 1.9000523 21 Cd 1.9000523 0.5811365 0.5960216 0.1295544 2.1851165 -0.1340004 0.5347872 0.1886413 1.7131621 22 Cd 1.7131621 0.5347872 -0.1886413 0.5960216 1.9000523 -0.5811365 0.1340004 -0.1295544 2.1851165 23 Cd 1.7131621 0.5347872 0.1886413 0.5960216 1.9000523 0.5811365 -0.1340004 0.1295544 2.1851165 24 Cd 1.7131621 -0.5347872 -0.1886413 -0.5960216 1.9000523 0.5811365 0.1340004 0.1295544 2.1851165 25 Cd 2.1077444 -0.0138407 -0.2610558 -0.2610558 2.1077444 0.0138407 -0.0138407 0.2610558 2.1077444 26 Cd 2.1077444 -0.0138407 0.2610558 -0.2610558 2.1077444 -0.0138407 0.0138407 -0.2610558 2.1077444 27 Cd 2.1077444 0.0138407 -0.2610558 0.2610558 2.1077444 -0.0138407 -0.0138407 -0.2610558 2.1077444 28 Cd 2.1077444 0.0138407 0.2610558 0.2610558 2.1077444 0.0138407 0.0138407 0.2610558 2.1077444 29 Cd 2.1077444 -0.0138407 -0.2610558 -0.2610558 2.1077444 0.0138407 -0.0138407 0.2610558 2.1077444 30 Cd 2.1077444 -0.0138407 0.2610558 -0.2610558 2.1077444 -0.0138407 0.0138407 -0.2610558 2.1077444 31 Cd 2.1077444 0.0138407 -0.2610558 0.2610558 2.1077444 -0.0138407 -0.0138407 -0.2610558 2.1077444 32 Cd 2.1077444 0.0138407 0.2610558 0.2610558 2.1077444 0.0138407 0.0138407 0.2610558 2.1077444 33 Sb -1.1308261 -0.2736076 -0.1359952 -0.1359952 -1.1308261 0.2736076 -0.2736076 0.1359952 -1.1308261 34 Sb -1.1308261 -0.2736076 0.1359952 -0.1359952 -1.1308261 -0.2736076 0.2736076 -0.1359952 -1.1308261 35 Sb -1.1308261 0.2736076 -0.1359952 0.1359952 -1.1308261 -0.2736076 -0.2736076 -0.1359952 -1.1308261 36 Sb -1.1308261 0.2736076 0.1359952 0.1359952 -1.1308261 0.2736076 0.2736076 0.1359952 -1.1308261 37 Sb -1.1308261 -0.2736076 -0.1359952 -0.1359952 -1.1308261 0.2736076 -0.2736076 0.1359952 -1.1308261 38 Sb -1.1308261 -0.2736076 0.1359952 -0.1359952 -1.1308261 -0.2736076 0.2736076 -0.1359952 -1.1308261 39 Sb -1.1308261 0.2736076 -0.1359952 0.1359952 -1.1308261 -0.2736076 -0.2736076 -0.1359952 -1.1308261 40 Sb -1.1308261 0.2736076 0.1359952 0.1359952 -1.1308261 0.2736076 0.2736076 0.1359952 -1.1308261 41 Sb -1.0514954 0.5712133 -0.4733096 0.4733096 -1.0514954 -0.5712133 -0.5712133 -0.4733096 -1.0514954 42 Sb -1.0514954 -0.5712133 -0.4733096 -0.4733096 -1.0514954 0.5712133 -0.5712133 0.4733096 -1.0514954 43 Sb -1.0514954 -0.5712133 0.4733096 -0.4733096 -1.0514954 -0.5712133 0.5712133 -0.4733096 -1.0514954 44 Sb -1.0514954 0.5712133 0.4733096 0.4733096 -1.0514954 0.5712133 0.5712133 0.4733096 -1.0514954 45 Sb -1.0514954 0.5712133 -0.4733096 0.4733096 -1.0514954 -0.5712133 -0.5712133 -0.4733096 -1.0514954 46 Sb -1.0514954 -0.5712133 -0.4733096 -0.4733096 -1.0514954 0.5712133 -0.5712133 0.4733096 -1.0514954 47 Sb -1.0514954 -0.5712133 0.4733096 -0.4733096 -1.0514954 -0.5712133 0.5712133 -0.4733096 -1.0514954 48 Sb -1.0514954 0.5712133 0.4733096 0.4733096 -1.0514954 0.5712133 0.5712133 0.4733096 -1.0514954 49 I -1.8850419 0.3774011 -0.2855372 0.3714182 -1.9436299 -0.4625739 -0.2344259 -0.3811326 -1.8950820 50 I -1.8950820 -0.2344259 -0.3811326 -0.2855372 -1.8850419 0.3774011 -0.4625739 0.3714182 -1.9436299 51 I -1.9436299 -0.4625739 0.3714182 -0.3811326 -1.8950820 -0.2344259 0.3774011 -0.2855372 -1.8850419 52 I -1.9436299 -0.4625739 -0.3714182 -0.3811326 -1.8950820 0.2344259 -0.3774011 0.2855372 -1.8850419 53 I -1.8950820 0.2344259 0.3811326 0.2855372 -1.8850419 0.3774011 0.4625739 0.3714182 -1.9436299 54 I -1.9436299 0.4625739 0.3714182 0.3811326 -1.8950820 0.2344259 0.3774011 0.2855372 -1.8850419 55 I -1.8950820 -0.2344259 0.3811326 -0.2855372 -1.8850419 -0.3774011 0.4625739 -0.3714182 -1.9436299 56 I -1.8950820 0.2344259 -0.3811326 0.2855372 -1.8850419 -0.3774011 -0.4625739 -0.3714182 -1.9436299 57 I -1.9436299 0.4625739 -0.3714182 0.3811326 -1.8950820 -0.2344259 -0.3774011 -0.2855372 -1.8850419 58 I -1.8850419 -0.3774011 0.2855372 -0.3714182 -1.9436299 -0.4625739 0.2344259 -0.3811326 -1.8950820 59 I -1.8850419 -0.3774011 -0.2855372 -0.3714182 -1.9436299 0.4625739 -0.2344259 0.3811326 -1.8950820 60 I -1.8850419 0.3774011 0.2855372 0.3714182 -1.9436299 0.4625739 0.2344259 0.3811326 -1.8950820 61 I -1.8850419 0.3774011 -0.2855372 0.3714182 -1.9436299 -0.4625739 -0.2344259 -0.3811326 -1.8950820 62 I -1.8950820 -0.2344259 -0.3811326 -0.2855372 -1.8850419 0.3774011 -0.4625739 0.3714182 -1.9436299 63 I -1.9436299 -0.4625739 0.3714182 -0.3811326 -1.8950820 -0.2344259 0.3774011 -0.2855372 -1.8850419 64 I -1.9436299 -0.4625739 -0.3714182 -0.3811326 -1.8950820 0.2344259 -0.3774011 0.2855372 -1.8850419 65 I -1.8950820 0.2344259 0.3811326 0.2855372 -1.8850419 0.3774011 0.4625739 0.3714182 -1.9436299 66 I -1.9436299 0.4625739 0.3714182 0.3811326 -1.8950820 0.2344259 0.3774011 0.2855372 -1.8850419 67 I -1.8950820 -0.2344259 0.3811326 -0.2855372 -1.8850419 -0.3774011 0.4625739 -0.3714182 -1.9436299 68 I -1.8950820 0.2344259 -0.3811326 0.2855372 -1.8850419 -0.3774011 -0.4625739 -0.3714182 -1.9436299 69 I -1.9436299 0.4625739 -0.3714182 0.3811326 -1.8950820 -0.2344259 -0.3774011 -0.2855372 -1.8850419 70 I -1.8850419 -0.3774011 0.2855372 -0.3714182 -1.9436299 -0.4625739 0.2344259 -0.3811326 -1.8950820 71 I -1.8850419 -0.3774011 -0.2855372 -0.3714182 -1.9436299 0.4625739 -0.2344259 0.3811326 -1.8950820 72 I -1.8850419 0.3774011 0.2855372 0.3714182 -1.9436299 0.4625739 0.2344259 0.3811326 -1.8950820 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.31, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 11 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 0.667 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.224 ( 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 1.239 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.512 ( 0.000 0.000 0.000) 0.000 4.512 ( 0.000 0.000 0.000) 0.000 4.512 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 12.449 0.000 0.000) 12.449 0.247 ( 13.107 0.000 0.000) 13.107 0.467 ( 22.724 0.000 0.000) 22.724 0.578 ( -6.222 0.000 0.000) 6.222 0.620 ( -3.218 0.000 0.000) 3.218 0.653 ( -8.116 0.000 0.000) 8.116 0.661 ( 0.661 0.000 0.000) 0.661 0.727 ( -3.437 0.000 0.000) 3.437 0.732 ( -5.668 0.000 0.000) 5.668 0.736 ( -5.838 0.000 0.000) 5.838 0.777 ( -3.119 0.000 0.000) 3.119 0.785 ( -0.888 0.000 0.000) 0.888 0.788 ( 0.299 0.000 0.000) 0.299 0.802 ( 0.469 0.000 0.000) 0.469 0.805 ( -1.852 0.000 0.000) 1.852 0.808 ( -1.407 0.000 0.000) 1.407 0.823 ( -1.004 0.000 0.000) 1.004 0.826 ( -0.993 0.000 0.000) 0.993 0.842 ( 1.606 0.000 0.000) 1.606 0.869 ( -0.889 0.000 0.000) 0.889 0.880 ( -1.913 0.000 0.000) 1.913 0.880 ( -1.201 0.000 0.000) 1.201 0.887 ( 1.806 0.000 0.000) 1.806 0.922 ( 1.038 0.000 0.000) 1.038 0.926 ( 3.665 0.000 0.000) 3.665 0.934 ( 2.790 0.000 0.000) 2.790 0.936 ( 2.507 0.000 0.000) 2.507 0.961 ( -2.601 0.000 0.000) 2.601 0.963 ( 2.648 0.000 0.000) 2.648 0.970 ( -3.277 0.000 0.000) 3.277 1.001 ( -1.766 0.000 0.000) 1.766 1.003 ( -1.383 0.000 0.000) 1.383 1.009 ( 5.340 0.000 0.000) 5.340 1.016 ( -1.081 0.000 0.000) 1.081 1.020 ( 2.361 0.000 0.000) 2.361 1.024 ( -3.872 0.000 0.000) 3.872 1.028 ( -0.005 0.000 0.000) 0.005 1.049 ( -2.884 0.000 0.000) 2.884 1.049 ( 0.361 0.000 0.000) 0.361 1.073 ( 1.094 0.000 0.000) 1.094 1.086 ( 5.228 0.000 0.000) 5.228 1.087 ( -3.685 0.000 0.000) 3.685 1.090 ( -1.786 0.000 0.000) 1.786 1.129 ( 2.374 0.000 0.000) 2.374 1.131 ( 0.899 0.000 0.000) 0.899 1.136 ( 1.087 0.000 0.000) 1.087 1.139 ( -0.015 0.000 0.000) 0.015 1.142 ( 0.738 0.000 0.000) 0.738 1.177 ( 1.557 0.000 0.000) 1.557 1.181 ( 1.582 0.000 0.000) 1.582 1.183 ( 1.607 0.000 0.000) 1.607 1.204 ( 3.750 0.000 0.000) 3.750 1.206 ( 1.362 0.000 0.000) 1.362 1.206 ( 2.081 0.000 0.000) 2.081 1.223 ( -1.126 0.000 0.000) 1.126 1.243 ( -3.002 0.000 0.000) 3.002 1.244 ( -1.175 0.000 0.000) 1.175 1.247 ( 1.674 0.000 0.000) 1.674 1.256 ( -1.631 0.000 0.000) 1.631 1.280 ( 0.773 0.000 0.000) 0.773 1.287 ( -0.553 0.000 0.000) 0.553 1.287 ( 0.017 0.000 0.000) 0.017 1.328 ( 1.084 0.000 0.000) 1.084 1.332 ( 1.146 0.000 0.000) 1.146 1.344 ( -2.661 0.000 0.000) 2.661 1.362 ( -3.539 0.000 0.000) 3.539 1.371 ( 2.325 0.000 0.000) 2.325 1.372 ( -1.687 0.000 0.000) 1.687 1.376 ( 1.346 0.000 0.000) 1.346 1.378 ( -0.399 0.000 0.000) 0.399 1.385 ( -1.114 0.000 0.000) 1.114 1.390 ( 1.438 0.000 0.000) 1.438 1.414 ( 1.656 0.000 0.000) 1.656 1.421 ( 1.101 0.000 0.000) 1.101 1.427 ( -3.433 0.000 0.000) 3.433 1.427 ( -1.060 0.000 0.000) 1.060 1.440 ( -0.149 0.000 0.000) 0.149 1.462 ( 0.050 0.000 0.000) 0.050 1.463 ( -0.637 0.000 0.000) 0.637 1.479 ( 0.876 0.000 0.000) 0.876 1.500 ( 1.146 0.000 0.000) 1.146 1.515 ( -1.918 0.000 0.000) 1.918 1.534 ( 3.816 0.000 0.000) 3.816 1.538 ( 0.928 0.000 0.000) 0.928 1.568 ( 2.214 0.000 0.000) 2.214 1.838 ( -12.917 0.000 0.000) 12.917 2.008 ( 1.203 0.000 0.000) 1.203 2.033 ( 3.318 0.000 0.000) 3.318 2.120 ( 0.125 0.000 0.000) 0.125 2.130 ( 0.358 0.000 0.000) 0.358 2.149 ( -0.844 0.000 0.000) 0.844 2.153 ( -0.670 0.000 0.000) 0.670 2.158 ( -1.901 0.000 0.000) 1.901 2.170 ( -1.285 0.000 0.000) 1.285 2.171 ( -0.240 0.000 0.000) 0.240 2.173 ( 0.556 0.000 0.000) 0.556 2.218 ( 3.310 0.000 0.000) 3.310 2.241 ( 1.270 0.000 0.000) 1.270 2.249 ( -1.868 0.000 0.000) 1.868 2.260 ( 1.665 0.000 0.000) 1.665 2.265 ( 2.661 0.000 0.000) 2.661 2.272 ( -0.107 0.000 0.000) 0.107 2.300 ( -0.268 0.000 0.000) 0.268 2.306 ( 0.283 0.000 0.000) 0.283 2.308 ( 0.447 0.000 0.000) 0.447 2.324 ( 0.064 0.000 0.000) 0.064 2.355 ( -3.753 0.000 0.000) 3.753 2.369 ( -3.837 0.000 0.000) 3.837 2.391 ( -0.986 0.000 0.000) 0.986 2.396 ( -0.700 0.000 0.000) 0.700 2.403 ( -1.366 0.000 0.000) 1.366 2.404 ( -1.797 0.000 0.000) 1.797 2.492 ( 3.903 0.000 0.000) 3.903 2.556 ( -0.196 0.000 0.000) 0.196 2.565 ( 0.496 0.000 0.000) 0.496 2.588 ( 1.213 0.000 0.000) 1.213 2.604 ( 0.321 0.000 0.000) 0.321 2.608 ( 0.931 0.000 0.000) 0.931 2.646 ( -0.331 0.000 0.000) 0.331 2.661 ( -0.537 0.000 0.000) 0.537 2.662 ( 1.048 0.000 0.000) 1.048 2.675 ( 0.603 0.000 0.000) 0.603 2.696 ( 2.518 0.000 0.000) 2.518 2.715 ( -2.663 0.000 0.000) 2.663 2.723 ( -1.987 0.000 0.000) 1.987 2.733 ( -0.829 0.000 0.000) 0.829 2.737 ( 1.449 0.000 0.000) 1.449 2.768 ( -1.178 0.000 0.000) 1.178 2.773 ( -1.637 0.000 0.000) 1.637 2.795 ( -0.614 0.000 0.000) 0.614 2.814 ( 0.207 0.000 0.000) 0.207 2.817 ( 1.336 0.000 0.000) 1.336 2.852 ( -2.365 0.000 0.000) 2.365 2.861 ( -2.351 0.000 0.000) 2.351 2.896 ( 1.033 0.000 0.000) 1.033 2.911 ( 1.371 0.000 0.000) 1.371 2.927 ( 0.772 0.000 0.000) 0.772 2.930 ( 0.504 0.000 0.000) 0.504 2.931 ( 1.447 0.000 0.000) 1.447 2.947 ( -0.184 0.000 0.000) 0.184 2.949 ( 0.182 0.000 0.000) 0.182 2.951 ( 0.499 0.000 0.000) 0.499 2.956 ( -0.178 0.000 0.000) 0.178 2.958 ( -0.065 0.000 0.000) 0.065 2.981 ( 1.369 0.000 0.000) 1.369 2.988 ( -0.369 0.000 0.000) 0.369 2.989 ( -0.443 0.000 0.000) 0.443 2.991 ( -0.102 0.000 0.000) 0.102 3.011 ( 2.603 0.000 0.000) 2.603 3.022 ( 0.644 0.000 0.000) 0.644 3.027 ( 0.790 0.000 0.000) 0.790 3.029 ( 1.463 0.000 0.000) 1.463 3.060 ( 2.104 0.000 0.000) 2.104 3.076 ( 0.465 0.000 0.000) 0.465 3.082 ( -0.738 0.000 0.000) 0.738 3.086 ( 1.494 0.000 0.000) 1.494 3.206 ( 0.403 0.000 0.000) 0.403 3.275 ( -2.795 0.000 0.000) 2.795 3.298 ( -0.729 0.000 0.000) 0.729 3.317 ( 0.665 0.000 0.000) 0.665 3.385 ( -0.213 0.000 0.000) 0.213 3.387 ( 1.134 0.000 0.000) 1.134 3.441 ( 7.418 0.000 0.000) 7.418 3.468 ( 2.466 0.000 0.000) 2.466 3.623 ( -4.599 0.000 0.000) 4.599 3.635 ( -6.186 0.000 0.000) 6.186 3.698 ( -3.423 0.000 0.000) 3.423 3.771 ( -6.063 0.000 0.000) 6.063 3.918 ( 7.374 0.000 0.000) 7.374 3.976 ( 11.704 0.000 0.000) 11.704 4.239 ( -11.198 0.000 0.000) 11.198 4.461 ( -11.939 0.000 0.000) 11.939 4.505 ( 0.059 0.000 0.000) 0.059 4.510 ( -0.179 0.000 0.000) 0.179 4.530 ( 1.883 0.000 0.000) 1.883 4.541 ( 1.056 0.000 0.000) 1.056 4.625 ( -1.926 0.000 0.000) 1.926 4.630 ( -1.602 0.000 0.000) 1.602 4.646 ( 0.129 0.000 0.000) 0.129 4.652 ( -0.103 0.000 0.000) 0.103 4.735 ( 13.014 0.000 0.000) 13.014 4.998 ( 8.557 0.000 0.000) 8.557 5.158 ( -6.168 0.000 0.000) 6.168 5.177 ( 0.911 0.000 0.000) 0.911 5.185 ( -1.753 0.000 0.000) 1.753 5.229 ( 0.243 0.000 0.000) 0.243 5.234 ( -0.713 0.000 0.000) 0.713 5.236 ( 0.002 0.000 0.000) 0.002 5.236 ( -0.038 0.000 0.000) 0.038 5.242 ( 0.885 0.000 0.000) 0.885 5.261 ( -5.208 0.000 0.000) 5.208 5.326 ( -3.492 0.000 0.000) 3.492 5.405 ( 3.890 0.000 0.000) 3.890 5.544 ( 2.927 0.000 0.000) 2.927 5.552 ( 2.140 0.000 0.000) 2.140 5.622 ( 6.244 0.000 0.000) 6.244 5.673 ( -4.754 0.000 0.000) 4.754 5.710 ( -2.069 0.000 0.000) 2.069 5.721 ( -2.357 0.000 0.000) 2.357 5.838 ( -1.917 0.000 0.000) 1.917 5.877 ( 1.846 0.000 0.000) 1.846 5.912 ( 4.202 0.000 0.000) 4.202 5.962 ( 0.031 0.000 0.000) 0.031 5.967 ( -0.176 0.000 0.000) 0.176 5.968 ( -3.552 0.000 0.000) 3.552 5.975 ( 1.291 0.000 0.000) 1.291 5.980 ( 1.182 0.000 0.000) 1.182 6.031 ( -1.542 0.000 0.000) 1.542 6.035 ( -1.079 0.000 0.000) 1.079 6.037 ( -1.171 0.000 0.000) 1.171 6.046 ( 0.045 0.000 0.000) 0.045 6.048 ( -0.047 0.000 0.000) 0.047 6.104 ( 2.315 0.000 0.000) 2.315 6.165 ( -0.890 0.000 0.000) 0.890 6.173 ( -0.031 0.000 0.000) 0.031 6.173 ( -0.017 0.000 0.000) 0.017 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -9.191 0.000 0.000) 9.191 0.445 ( 9.191 0.000 0.000) 9.191 0.476 ( -11.257 0.000 0.000) 11.257 0.476 ( 11.257 0.000 0.000) 11.257 0.612 ( -3.289 0.000 0.000) 3.289 0.612 ( 3.289 0.000 0.000) 3.289 0.669 ( -0.169 0.000 0.000) 0.169 0.669 ( 0.169 0.000 0.000) 0.169 0.720 ( -3.212 0.000 0.000) 3.212 0.720 ( 3.212 0.000 0.000) 3.212 0.764 ( -4.134 0.000 0.000) 4.134 0.764 ( 4.134 0.000 0.000) 4.134 0.788 ( -0.238 0.000 0.000) 0.238 0.788 ( 0.238 0.000 0.000) 0.238 0.795 ( -0.786 0.000 0.000) 0.786 0.795 ( 0.786 0.000 0.000) 0.786 0.839 ( -0.359 0.000 0.000) 0.359 0.839 ( 0.359 0.000 0.000) 0.359 0.840 ( -1.098 0.000 0.000) 1.098 0.840 ( 1.098 0.000 0.000) 1.098 0.869 ( -5.860 0.000 0.000) 5.860 0.869 ( 5.860 0.000 0.000) 5.860 0.894 ( -1.610 0.000 0.000) 1.610 0.894 ( 1.610 0.000 0.000) 1.610 0.916 ( -0.410 0.000 0.000) 0.410 0.916 ( 0.410 0.000 0.000) 0.410 0.964 ( -1.041 0.000 0.000) 1.041 0.964 ( 1.041 0.000 0.000) 1.041 0.972 ( -0.583 0.000 0.000) 0.583 0.972 ( 0.583 0.000 0.000) 0.583 0.995 ( -0.425 0.000 0.000) 0.425 0.995 ( 0.425 0.000 0.000) 0.425 1.003 ( -1.162 0.000 0.000) 1.162 1.003 ( 1.162 0.000 0.000) 1.162 1.029 ( -2.663 0.000 0.000) 2.663 1.029 ( 2.663 0.000 0.000) 2.663 1.042 ( -0.972 0.000 0.000) 0.972 1.042 ( 0.972 0.000 0.000) 0.972 1.060 ( -0.352 0.000 0.000) 0.352 1.060 ( 0.352 0.000 0.000) 0.352 1.108 ( -1.956 0.000 0.000) 1.956 1.108 ( 1.956 0.000 0.000) 1.956 1.113 ( -3.393 0.000 0.000) 3.393 1.113 ( 3.393 0.000 0.000) 3.393 1.143 ( -0.052 0.000 0.000) 0.052 1.143 ( 0.052 0.000 0.000) 0.052 1.157 ( -2.451 0.000 0.000) 2.451 1.157 ( 2.451 0.000 0.000) 2.451 1.203 ( -0.927 0.000 0.000) 0.927 1.203 ( 0.927 0.000 0.000) 0.927 1.209 ( -0.883 0.000 0.000) 0.883 1.209 ( 0.883 0.000 0.000) 0.883 1.224 ( -1.353 0.000 0.000) 1.353 1.224 ( 1.353 0.000 0.000) 1.353 1.232 ( -4.862 0.000 0.000) 4.862 1.232 ( 4.862 0.000 0.000) 4.862 1.239 ( -1.692 0.000 0.000) 1.692 1.239 ( 1.692 0.000 0.000) 1.692 1.264 ( -2.937 0.000 0.000) 2.937 1.264 ( 2.937 0.000 0.000) 2.937 1.286 ( -0.757 0.000 0.000) 0.757 1.286 ( 0.757 0.000 0.000) 0.757 1.313 ( -2.033 0.000 0.000) 2.033 1.313 ( 2.033 0.000 0.000) 2.033 1.338 ( -1.049 0.000 0.000) 1.049 1.338 ( 1.049 0.000 0.000) 1.049 1.357 ( -1.205 0.000 0.000) 1.205 1.357 ( 1.205 0.000 0.000) 1.205 1.369 ( -1.019 0.000 0.000) 1.019 1.369 ( 1.019 0.000 0.000) 1.019 1.391 ( -0.201 0.000 0.000) 0.201 1.391 ( 0.201 0.000 0.000) 0.201 1.425 ( -0.159 0.000 0.000) 0.159 1.425 ( 0.159 0.000 0.000) 0.159 1.442 ( -1.271 0.000 0.000) 1.271 1.442 ( 1.271 0.000 0.000) 1.271 1.458 ( -1.563 0.000 0.000) 1.563 1.458 ( 1.563 0.000 0.000) 1.563 1.475 ( -0.025 0.000 0.000) 0.025 1.475 ( 0.025 0.000 0.000) 0.025 1.479 ( -2.385 0.000 0.000) 2.385 1.479 ( 2.385 0.000 0.000) 2.385 1.567 ( -0.942 0.000 0.000) 0.942 1.567 ( 0.942 0.000 0.000) 0.942 1.638 ( -7.101 0.000 0.000) 7.101 1.638 ( 7.101 0.000 0.000) 7.101 2.051 ( -2.955 0.000 0.000) 2.955 2.051 ( 2.955 0.000 0.000) 2.955 2.133 ( -0.967 0.000 0.000) 0.967 2.133 ( 0.967 0.000 0.000) 0.967 2.144 ( -1.232 0.000 0.000) 1.232 2.144 ( 1.232 0.000 0.000) 1.232 2.146 ( -2.073 0.000 0.000) 2.073 2.146 ( 2.073 0.000 0.000) 2.073 2.169 ( -0.220 0.000 0.000) 0.220 2.169 ( 0.220 0.000 0.000) 0.220 2.224 ( -1.104 0.000 0.000) 1.104 2.224 ( 1.104 0.000 0.000) 1.104 2.265 ( -1.572 0.000 0.000) 1.572 2.265 ( 1.572 0.000 0.000) 1.572 2.283 ( -1.320 0.000 0.000) 1.320 2.283 ( 1.320 0.000 0.000) 1.320 2.288 ( -4.040 0.000 0.000) 4.040 2.288 ( 4.040 0.000 0.000) 4.040 2.333 ( -0.500 0.000 0.000) 0.500 2.333 ( 0.500 0.000 0.000) 0.500 2.355 ( -2.301 0.000 0.000) 2.301 2.355 ( 2.301 0.000 0.000) 2.301 2.368 ( -1.676 0.000 0.000) 1.676 2.368 ( 1.676 0.000 0.000) 1.676 2.379 ( -0.513 0.000 0.000) 0.513 2.379 ( 0.513 0.000 0.000) 0.513 2.557 ( -2.893 0.000 0.000) 2.893 2.557 ( 2.893 0.000 0.000) 2.893 2.561 ( -0.744 0.000 0.000) 0.744 2.561 ( 0.744 0.000 0.000) 0.744 2.635 ( -1.138 0.000 0.000) 1.138 2.635 ( 1.138 0.000 0.000) 1.138 2.643 ( -1.951 0.000 0.000) 1.951 2.643 ( 1.951 0.000 0.000) 1.951 2.676 ( -0.378 0.000 0.000) 0.378 2.676 ( 0.378 0.000 0.000) 0.378 2.688 ( -0.910 0.000 0.000) 0.910 2.688 ( 0.910 0.000 0.000) 0.910 2.738 ( -1.072 0.000 0.000) 1.072 2.738 ( 1.072 0.000 0.000) 1.072 2.741 ( -2.038 0.000 0.000) 2.038 2.741 ( 2.038 0.000 0.000) 2.038 2.776 ( -1.455 0.000 0.000) 1.455 2.776 ( 1.455 0.000 0.000) 1.455 2.817 ( -0.518 0.000 0.000) 0.518 2.817 ( 0.518 0.000 0.000) 0.518 2.829 ( -0.427 0.000 0.000) 0.427 2.829 ( 0.427 0.000 0.000) 0.427 2.921 ( -1.158 0.000 0.000) 1.158 2.921 ( 1.158 0.000 0.000) 1.158 2.928 ( -0.538 0.000 0.000) 0.538 2.928 ( 0.538 0.000 0.000) 0.538 2.948 ( -0.253 0.000 0.000) 0.253 2.948 ( 0.253 0.000 0.000) 0.253 2.951 ( -0.462 0.000 0.000) 0.462 2.951 ( 0.462 0.000 0.000) 0.462 2.966 ( -0.592 0.000 0.000) 0.592 2.966 ( 0.592 0.000 0.000) 0.592 2.978 ( -0.243 0.000 0.000) 0.243 2.978 ( 0.243 0.000 0.000) 0.243 2.991 ( -0.058 0.000 0.000) 0.058 2.991 ( 0.058 0.000 0.000) 0.058 3.040 ( -0.716 0.000 0.000) 0.716 3.040 ( 0.716 0.000 0.000) 0.716 3.045 ( -0.787 0.000 0.000) 0.787 3.045 ( 0.787 0.000 0.000) 0.787 3.080 ( -0.454 0.000 0.000) 0.454 3.080 ( 0.454 0.000 0.000) 0.454 3.085 ( -1.391 0.000 0.000) 1.391 3.085 ( 1.391 0.000 0.000) 1.391 3.227 ( -2.028 0.000 0.000) 2.028 3.227 ( 2.028 0.000 0.000) 2.028 3.313 ( -1.795 0.000 0.000) 1.795 3.313 ( 1.795 0.000 0.000) 1.795 3.379 ( -0.307 0.000 0.000) 0.307 3.379 ( 0.307 0.000 0.000) 0.307 3.534 ( -4.590 0.000 0.000) 4.590 3.534 ( 4.590 0.000 0.000) 4.590 3.614 ( -10.092 0.000 0.000) 10.092 3.614 ( 10.092 0.000 0.000) 10.092 3.624 ( -3.604 0.000 0.000) 3.604 3.624 ( 3.604 0.000 0.000) 3.604 4.061 ( -8.344 0.000 0.000) 8.344 4.061 ( 8.344 0.000 0.000) 8.344 4.212 ( -13.588 0.000 0.000) 13.588 4.212 ( 13.588 0.000 0.000) 13.588 4.507 ( -0.167 0.000 0.000) 0.167 4.507 ( 0.167 0.000 0.000) 0.167 4.576 ( -2.895 0.000 0.000) 2.895 4.576 ( 2.895 0.000 0.000) 2.895 4.588 ( -2.776 0.000 0.000) 2.776 4.588 ( 2.776 0.000 0.000) 2.776 4.649 ( -0.167 0.000 0.000) 0.167 4.649 ( 0.167 0.000 0.000) 0.167 4.971 ( -12.191 0.000 0.000) 12.191 4.971 ( 12.191 0.000 0.000) 12.191 5.125 ( -4.963 0.000 0.000) 4.963 5.125 ( 4.963 0.000 0.000) 4.963 5.200 ( -1.599 0.000 0.000) 1.599 5.200 ( 1.599 0.000 0.000) 1.599 5.235 ( -0.354 0.000 0.000) 0.354 5.235 ( 0.354 0.000 0.000) 0.354 5.236 ( -0.003 0.000 0.000) 0.003 5.236 ( 0.003 0.000 0.000) 0.003 5.270 ( -2.240 0.000 0.000) 2.240 5.270 ( 2.240 0.000 0.000) 2.240 5.504 ( -6.005 0.000 0.000) 6.005 5.504 ( 6.005 0.000 0.000) 6.005 5.612 ( -3.944 0.000 0.000) 3.944 5.612 ( 3.944 0.000 0.000) 3.944 5.667 ( -2.981 0.000 0.000) 2.981 5.667 ( 2.981 0.000 0.000) 2.981 5.772 ( -5.287 0.000 0.000) 5.287 5.772 ( 5.287 0.000 0.000) 5.287 5.913 ( -2.265 0.000 0.000) 2.265 5.913 ( 2.265 0.000 0.000) 2.265 5.963 ( -0.135 0.000 0.000) 0.135 5.963 ( 0.135 0.000 0.000) 0.135 5.980 ( -2.682 0.000 0.000) 2.682 5.980 ( 2.682 0.000 0.000) 2.682 6.009 ( -1.750 0.000 0.000) 1.750 6.009 ( 1.750 0.000 0.000) 1.750 6.011 ( -1.131 0.000 0.000) 1.131 6.011 ( 1.131 0.000 0.000) 1.131 6.047 ( -0.065 0.000 0.000) 0.065 6.047 ( 0.065 0.000 0.000) 0.065 6.141 ( -1.673 0.000 0.000) 1.673 6.141 ( 1.673 0.000 0.000) 1.673 6.173 ( -0.021 0.000 0.000) 0.021 6.173 ( 0.021 0.000 0.000) 0.021 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 9.003 8.268 0.000) 12.223 0.393 ( 9.061 9.831 0.000) 13.370 0.562 ( -1.614 -1.943 0.000) 2.526 0.588 ( 11.301 11.027 0.000) 15.789 0.621 ( 1.627 -2.525 0.000) 3.004 0.625 ( -1.672 1.869 0.000) 2.508 0.670 ( -5.918 0.431 0.000) 5.934 0.703 ( 0.969 -3.046 0.000) 3.197 0.708 ( -1.377 -4.465 0.000) 4.673 0.720 ( -1.366 -2.410 0.000) 2.770 0.745 ( -1.207 -2.849 0.000) 3.094 0.755 ( -2.042 -1.682 0.000) 2.645 0.766 ( -1.426 -1.377 0.000) 1.982 0.777 ( -2.269 -0.713 0.000) 2.378 0.778 ( -1.419 0.467 0.000) 1.494 0.803 ( -1.067 -0.085 0.000) 1.071 0.827 ( -0.300 -1.563 0.000) 1.591 0.830 ( -0.088 -2.297 0.000) 2.299 0.846 ( 0.165 -0.329 0.000) 0.368 0.848 ( -4.460 0.740 0.000) 4.521 0.873 ( -1.671 -0.534 0.000) 1.754 0.879 ( -2.091 2.217 0.000) 3.048 0.885 ( 1.643 -3.666 0.000) 4.017 0.899 ( 0.245 -3.604 0.000) 3.613 0.924 ( -1.558 -0.573 0.000) 1.660 0.926 ( -1.511 1.233 0.000) 1.950 0.944 ( -0.944 -2.225 0.000) 2.417 0.947 ( -0.539 -0.972 0.000) 1.111 0.955 ( -2.507 -1.111 0.000) 2.742 0.963 ( -1.303 2.472 0.000) 2.794 0.975 ( -1.421 -2.880 0.000) 3.211 0.986 ( -1.179 -0.916 0.000) 1.493 0.997 ( 3.703 0.654 0.000) 3.761 1.015 ( -0.012 -0.362 0.000) 0.362 1.021 ( 1.123 -1.884 0.000) 2.194 1.036 ( 1.341 2.125 0.000) 2.513 1.038 ( -0.013 2.785 0.000) 2.785 1.047 ( 1.553 -0.793 0.000) 1.744 1.054 ( 0.368 0.453 0.000) 0.583 1.068 ( -0.318 0.132 0.000) 0.344 1.091 ( 0.469 3.791 0.000) 3.820 1.112 ( 2.777 -0.694 0.000) 2.862 1.119 ( 2.428 0.169 0.000) 2.434 1.130 ( 1.433 1.006 0.000) 1.751 1.135 ( 0.519 1.728 0.000) 1.804 1.148 ( -0.506 -0.843 0.000) 0.983 1.155 ( 0.924 0.714 0.000) 1.168 1.173 ( 0.153 -0.673 0.000) 0.690 1.174 ( 0.206 1.952 0.000) 1.963 1.180 ( -0.247 1.020 0.000) 1.049 1.195 ( 1.881 -0.650 0.000) 1.990 1.204 ( 1.189 1.062 0.000) 1.594 1.209 ( -1.417 -0.064 0.000) 1.418 1.213 ( 0.934 3.286 0.000) 3.416 1.233 ( -0.018 1.340 0.000) 1.341 1.242 ( 2.152 1.193 0.000) 2.461 1.246 ( -1.976 -0.570 0.000) 2.056 1.266 ( -0.554 0.984 0.000) 1.129 1.267 ( -0.701 0.728 0.000) 1.011 1.273 ( -1.146 2.116 0.000) 2.406 1.281 ( 0.500 0.120 0.000) 0.514 1.282 ( -0.107 -3.961 0.000) 3.962 1.313 ( 3.197 -1.231 0.000) 3.426 1.330 ( -2.754 -0.552 0.000) 2.809 1.332 ( -1.582 -2.599 0.000) 3.043 1.347 ( 0.630 -1.780 0.000) 1.889 1.349 ( -1.135 1.377 0.000) 1.784 1.357 ( -0.741 -1.080 0.000) 1.309 1.368 ( -0.780 -1.468 0.000) 1.663 1.379 ( -0.634 0.826 0.000) 1.042 1.383 ( -0.265 -0.375 0.000) 0.459 1.402 ( -0.752 -1.513 0.000) 1.689 1.409 ( 0.551 -0.343 0.000) 0.649 1.415 ( 0.656 0.460 0.000) 0.801 1.423 ( 0.205 2.186 0.000) 2.195 1.430 ( 0.002 -0.412 0.000) 0.412 1.441 ( -0.974 -1.781 0.000) 2.030 1.467 ( 1.231 1.189 0.000) 1.711 1.475 ( 1.555 0.870 0.000) 1.782 1.502 ( 0.611 2.250 0.000) 2.331 1.516 ( 1.112 0.137 0.000) 1.121 1.520 ( 1.866 0.420 0.000) 1.912 1.528 ( 1.869 -0.999 0.000) 2.119 1.542 ( -2.491 2.026 0.000) 3.211 1.582 ( 2.128 1.679 0.000) 2.711 1.859 ( 2.897 -12.368 0.000) 12.703 1.880 ( -12.741 4.514 0.000) 13.517 2.039 ( 1.969 0.339 0.000) 1.998 2.120 ( 0.413 0.076 0.000) 0.420 2.123 ( -3.014 -1.716 0.000) 3.469 2.141 ( 1.219 1.237 0.000) 1.737 2.153 ( 0.490 -0.553 0.000) 0.739 2.158 ( -0.662 0.313 0.000) 0.732 2.173 ( 0.634 -0.367 0.000) 0.733 2.194 ( -1.356 -1.796 0.000) 2.251 2.203 ( 0.996 -0.588 0.000) 1.156 2.214 ( 0.568 1.955 0.000) 2.036 2.232 ( -1.210 -1.083 0.000) 1.624 2.249 ( 0.339 0.030 0.000) 0.340 2.254 ( 0.426 2.372 0.000) 2.410 2.266 ( 0.498 -0.134 0.000) 0.516 2.290 ( 1.018 1.469 0.000) 1.787 2.292 ( 1.203 0.240 0.000) 1.227 2.303 ( -0.569 -0.036 0.000) 0.570 2.312 ( 0.946 -0.540 0.000) 1.089 2.318 ( -1.498 -2.628 0.000) 3.025 2.336 ( -0.137 0.466 0.000) 0.486 2.353 ( -1.810 -1.185 0.000) 2.164 2.377 ( -1.945 -1.315 0.000) 2.348 2.386 ( -1.294 -1.338 0.000) 1.861 2.388 ( -0.980 -1.198 0.000) 1.548 2.393 ( -1.020 -0.707 0.000) 1.241 2.505 ( 1.886 2.139 0.000) 2.852 2.563 ( 0.156 -0.678 0.000) 0.695 2.581 ( 0.656 -0.447 0.000) 0.794 2.597 ( 0.376 2.914 0.000) 2.938 2.622 ( 1.016 1.414 0.000) 1.741 2.628 ( 0.206 -0.894 0.000) 0.917 2.651 ( -0.257 -0.232 0.000) 0.346 2.651 ( -0.209 -0.140 0.000) 0.252 2.667 ( 0.256 -0.877 0.000) 0.914 2.669 ( 1.214 0.513 0.000) 1.318 2.680 ( -0.797 -0.457 0.000) 0.919 2.694 ( -0.708 1.274 0.000) 1.457 2.715 ( 0.317 -0.952 0.000) 1.004 2.731 ( -0.019 1.602 0.000) 1.603 2.736 ( -1.137 -0.556 0.000) 1.265 2.775 ( 0.912 0.067 0.000) 0.915 2.791 ( 1.198 -0.392 0.000) 1.261 2.798 ( -1.148 -0.371 0.000) 1.207 2.826 ( 1.009 0.257 0.000) 1.041 2.827 ( 0.835 1.469 0.000) 1.689 2.862 ( 0.202 -0.346 0.000) 0.401 2.889 ( -1.471 2.467 0.000) 2.873 2.899 ( 1.901 -0.163 0.000) 1.908 2.906 ( 0.225 0.536 0.000) 0.581 2.919 ( -0.040 -0.308 0.000) 0.310 2.932 ( -0.142 -0.288 0.000) 0.321 2.939 ( 0.881 0.051 0.000) 0.882 2.947 ( 1.521 -0.051 0.000) 1.522 2.950 ( 0.471 0.665 0.000) 0.815 2.958 ( -0.270 0.206 0.000) 0.339 2.958 ( -1.401 0.386 0.000) 1.454 2.966 ( 0.425 0.565 0.000) 0.707 2.978 ( 0.831 1.078 0.000) 1.361 2.978 ( -0.728 -0.815 0.000) 1.093 2.988 ( 0.207 -0.446 0.000) 0.491 2.988 ( -0.069 -0.479 0.000) 0.484 2.989 ( 1.220 -0.451 0.000) 1.301 3.022 ( 0.044 0.814 0.000) 0.815 3.042 ( 0.731 0.879 0.000) 1.143 3.043 ( 0.701 1.165 0.000) 1.360 3.064 ( 0.891 0.044 0.000) 0.892 3.080 ( -0.642 0.412 0.000) 0.763 3.082 ( -0.239 -0.231 0.000) 0.332 3.098 ( 1.062 0.616 0.000) 1.228 3.210 ( 0.636 0.694 0.000) 0.942 3.265 ( -2.313 0.036 0.000) 2.313 3.288 ( 1.162 -2.498 0.000) 2.755 3.304 ( -0.978 0.514 0.000) 1.105 3.382 ( -0.066 -0.209 0.000) 0.219 3.442 ( 4.564 -1.836 0.000) 4.920 3.445 ( -1.810 3.672 0.000) 4.094 3.489 ( 2.028 3.388 0.000) 3.949 3.586 ( -1.235 -2.441 0.000) 2.735 3.590 ( -1.533 -0.139 0.000) 1.540 3.713 ( -0.308 -1.506 0.000) 1.537 3.763 ( -3.404 -2.650 0.000) 4.314 3.985 ( 1.643 7.393 0.000) 7.574 3.989 ( 7.766 1.845 0.000) 7.982 4.166 ( -6.412 -6.361 0.000) 9.032 4.367 ( -9.213 -9.685 0.000) 13.367 4.512 ( -0.566 0.836 0.000) 1.009 4.515 ( -0.818 1.478 0.000) 1.689 4.523 ( 1.744 -0.242 0.000) 1.760 4.549 ( 2.276 1.466 0.000) 2.707 4.613 ( -2.163 -1.524 0.000) 2.646 4.636 ( -1.527 0.029 0.000) 1.527 4.637 ( 0.364 -1.459 0.000) 1.504 4.641 ( 0.091 -0.915 0.000) 0.919 4.833 ( 8.866 9.146 0.000) 12.738 5.054 ( 4.567 4.477 0.000) 6.396 5.152 ( -4.459 -0.771 0.000) 4.525 5.155 ( -0.627 -4.300 0.000) 4.346 5.186 ( 0.910 0.904 0.000) 1.283 5.226 ( -0.022 0.050 0.000) 0.054 5.233 ( -0.166 -0.183 0.000) 0.247 5.234 ( -0.541 -0.033 0.000) 0.542 5.234 ( -0.017 -0.316 0.000) 0.317 5.249 ( 0.668 0.710 0.000) 0.975 5.268 ( 0.528 -4.300 0.000) 4.332 5.271 ( -4.183 0.602 0.000) 4.226 5.413 ( 2.908 1.658 0.000) 3.347 5.522 ( -1.343 1.690 0.000) 2.158 5.611 ( -0.590 -6.239 0.000) 6.267 5.644 ( -3.948 -2.929 0.000) 4.916 5.651 ( 3.280 2.313 0.000) 4.014 5.666 ( 1.727 6.863 0.000) 7.077 5.744 ( 1.141 -0.834 0.000) 1.413 5.836 ( -1.548 -0.958 0.000) 1.821 5.908 ( -0.165 2.991 0.000) 2.995 5.910 ( 3.283 -0.106 0.000) 3.285 5.944 ( -2.004 -1.992 0.000) 2.825 5.967 ( 0.151 0.276 0.000) 0.314 5.975 ( 1.062 -0.086 0.000) 1.065 5.976 ( -0.299 1.062 0.000) 1.103 5.986 ( 1.122 0.866 0.000) 1.418 6.017 ( -1.513 -1.545 0.000) 2.163 6.029 ( -0.986 -0.947 0.000) 1.367 6.036 ( 0.075 -1.020 0.000) 1.022 6.036 ( -1.015 0.058 0.000) 1.017 6.042 ( -0.338 -0.352 0.000) 0.487 6.120 ( 1.402 1.408 0.000) 1.986 6.166 ( -0.746 0.097 0.000) 0.753 6.166 ( 0.099 -0.756 0.000) 0.762 6.171 ( -0.152 -0.129 0.000) 0.199 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -2.462 4.271 0.000) 4.930 0.503 ( 2.462 4.271 0.000) 4.930 0.538 ( -2.845 6.178 0.000) 6.802 0.538 ( 2.845 6.178 0.000) 6.802 0.630 ( -2.416 1.806 0.000) 3.017 0.630 ( 2.416 1.806 0.000) 3.017 0.673 ( -2.271 -2.320 0.000) 3.247 0.673 ( 2.271 -2.320 0.000) 3.247 0.705 ( -0.159 1.803 0.000) 1.810 0.705 ( 0.159 1.803 0.000) 1.810 0.736 ( -2.757 -2.114 0.000) 3.474 0.736 ( 2.757 -2.114 0.000) 3.474 0.763 ( -0.059 -1.783 0.000) 1.784 0.763 ( 0.059 -1.783 0.000) 1.784 0.800 ( -0.603 -0.926 0.000) 1.105 0.800 ( 0.603 -0.926 0.000) 1.105 0.811 ( -2.967 -3.084 0.000) 4.280 0.811 ( 2.967 -3.084 0.000) 4.280 0.837 ( -1.191 -2.622 0.000) 2.880 0.837 ( 1.191 -2.622 0.000) 2.880 0.847 ( -0.114 -1.332 0.000) 1.337 0.847 ( 0.114 -1.332 0.000) 1.337 0.885 ( -0.136 1.196 0.000) 1.203 0.885 ( 0.136 1.196 0.000) 1.203 0.899 ( -1.040 -1.330 0.000) 1.688 0.899 ( 1.040 -1.330 0.000) 1.688 0.925 ( -0.147 -2.049 0.000) 2.055 0.925 ( 0.147 -2.049 0.000) 2.055 0.959 ( -1.072 -2.177 0.000) 2.426 0.959 ( 1.072 -2.177 0.000) 2.426 0.986 ( -0.668 -0.117 0.000) 0.678 0.986 ( 0.668 -0.117 0.000) 0.678 1.012 ( -0.988 1.617 0.000) 1.895 1.012 ( 0.988 1.617 0.000) 1.895 1.038 ( -0.750 -0.149 0.000) 0.764 1.038 ( 0.750 -0.149 0.000) 0.764 1.059 ( -2.968 2.939 0.000) 4.177 1.059 ( 2.968 2.939 0.000) 4.177 1.079 ( -1.621 -0.319 0.000) 1.652 1.079 ( 1.621 -0.319 0.000) 1.652 1.121 ( -1.043 0.038 0.000) 1.044 1.121 ( 1.043 0.038 0.000) 1.044 1.136 ( -2.373 1.021 0.000) 2.583 1.136 ( 2.373 1.021 0.000) 2.583 1.147 ( -0.003 0.609 0.000) 0.609 1.147 ( 0.003 0.609 0.000) 0.609 1.160 ( -1.602 0.979 0.000) 1.877 1.160 ( 1.602 0.979 0.000) 1.877 1.174 ( -1.086 -2.324 0.000) 2.565 1.174 ( 1.086 -2.324 0.000) 2.565 1.198 ( -1.827 0.940 0.000) 2.055 1.198 ( 1.827 0.940 0.000) 2.055 1.218 ( -1.383 -0.659 0.000) 1.532 1.218 ( 1.383 -0.659 0.000) 1.532 1.235 ( -1.349 -0.223 0.000) 1.367 1.235 ( 1.349 -0.223 0.000) 1.367 1.261 ( -0.925 1.950 0.000) 2.158 1.261 ( 0.925 1.950 0.000) 2.158 1.274 ( -0.774 0.741 0.000) 1.072 1.274 ( 0.774 0.741 0.000) 1.072 1.284 ( -1.925 -1.004 0.000) 2.171 1.284 ( 1.925 -1.004 0.000) 2.171 1.297 ( -0.338 0.383 0.000) 0.511 1.297 ( 0.338 0.383 0.000) 0.511 1.340 ( -0.330 0.504 0.000) 0.602 1.340 ( 0.330 0.504 0.000) 0.602 1.354 ( -0.526 -0.465 0.000) 0.702 1.354 ( 0.526 -0.465 0.000) 0.702 1.361 ( -0.400 -1.279 0.000) 1.340 1.361 ( 0.400 -1.279 0.000) 1.340 1.394 ( -0.332 -1.780 0.000) 1.811 1.394 ( 0.332 -1.780 0.000) 1.811 1.409 ( -1.875 -0.385 0.000) 1.914 1.409 ( 1.875 -0.385 0.000) 1.914 1.432 ( -0.329 -0.651 0.000) 0.729 1.432 ( 0.329 -0.651 0.000) 0.729 1.465 ( -2.281 1.356 0.000) 2.654 1.465 ( 2.281 1.356 0.000) 2.654 1.496 ( -1.203 1.586 0.000) 1.991 1.496 ( 1.203 1.586 0.000) 1.991 1.516 ( -0.561 2.019 0.000) 2.095 1.516 ( 0.561 2.019 0.000) 2.095 1.560 ( -0.275 -0.583 0.000) 0.644 1.560 ( 0.275 -0.583 0.000) 0.644 1.659 ( -9.059 3.298 0.000) 9.641 1.659 ( 9.059 3.298 0.000) 9.641 1.958 ( -7.380 -8.897 0.000) 11.559 1.958 ( 7.380 -8.897 0.000) 11.559 2.134 ( -0.558 0.084 0.000) 0.564 2.134 ( 0.558 0.084 0.000) 0.564 2.160 ( -1.650 1.461 0.000) 2.204 2.160 ( 1.650 1.461 0.000) 2.204 2.166 ( -1.233 1.299 0.000) 1.791 2.166 ( 1.233 1.299 0.000) 1.791 2.172 ( -1.510 0.170 0.000) 1.519 2.172 ( 1.510 0.170 0.000) 1.519 2.235 ( -0.334 2.145 0.000) 2.171 2.235 ( 0.334 2.145 0.000) 2.171 2.246 ( -0.811 -1.374 0.000) 1.596 2.246 ( 0.811 -1.374 0.000) 1.596 2.282 ( -0.673 0.044 0.000) 0.675 2.282 ( 0.673 0.044 0.000) 0.675 2.294 ( -0.425 -0.770 0.000) 0.879 2.294 ( 0.425 -0.770 0.000) 0.879 2.330 ( -1.313 -0.799 0.000) 1.537 2.330 ( 1.313 -0.799 0.000) 1.537 2.344 ( -0.531 -1.279 0.000) 1.385 2.344 ( 0.531 -1.279 0.000) 1.385 2.361 ( -1.100 0.020 0.000) 1.100 2.361 ( 1.100 0.020 0.000) 1.100 2.368 ( -1.152 -0.612 0.000) 1.304 2.368 ( 1.152 -0.612 0.000) 1.304 2.545 ( -1.905 -0.258 0.000) 1.922 2.545 ( 1.905 -0.258 0.000) 1.922 2.595 ( -0.799 1.414 0.000) 1.624 2.595 ( 0.799 1.414 0.000) 1.624 2.622 ( -0.236 -0.748 0.000) 0.785 2.622 ( 0.236 -0.748 0.000) 0.785 2.658 ( -0.613 0.309 0.000) 0.687 2.658 ( 0.613 0.309 0.000) 0.687 2.673 ( -0.036 0.252 0.000) 0.255 2.673 ( 0.036 0.252 0.000) 0.255 2.676 ( -0.150 0.396 0.000) 0.423 2.676 ( 0.150 0.396 0.000) 0.423 2.725 ( -0.467 -1.028 0.000) 1.129 2.725 ( 0.467 -1.028 0.000) 1.129 2.760 ( -2.403 1.348 0.000) 2.755 2.760 ( 2.403 1.348 0.000) 2.755 2.804 ( -0.891 2.493 0.000) 2.648 2.804 ( 0.891 2.493 0.000) 2.648 2.822 ( -0.121 -0.443 0.000) 0.460 2.822 ( 0.121 -0.443 0.000) 0.460 2.867 ( -0.521 3.409 0.000) 3.449 2.867 ( 0.521 3.409 0.000) 3.449 2.911 ( -0.693 -0.649 0.000) 0.950 2.911 ( 0.693 -0.649 0.000) 0.950 2.936 ( -1.060 0.676 0.000) 1.257 2.936 ( 1.060 0.676 0.000) 1.257 2.941 ( -0.029 -0.747 0.000) 0.748 2.941 ( 0.029 -0.747 0.000) 0.748 2.954 ( -0.488 -0.028 0.000) 0.488 2.954 ( 0.488 -0.028 0.000) 0.488 2.969 ( -0.086 -0.939 0.000) 0.942 2.969 ( 0.086 -0.939 0.000) 0.942 2.975 ( -0.047 0.263 0.000) 0.267 2.975 ( 0.047 0.263 0.000) 0.267 2.992 ( -0.218 0.529 0.000) 0.572 2.992 ( 0.218 0.529 0.000) 0.572 3.019 ( -0.465 -0.667 0.000) 0.814 3.019 ( 0.465 -0.667 0.000) 0.814 3.058 ( -0.785 -0.037 0.000) 0.786 3.058 ( 0.785 -0.037 0.000) 0.786 3.076 ( -0.736 -0.351 0.000) 0.815 3.076 ( 0.736 -0.351 0.000) 0.815 3.083 ( -1.488 -0.275 0.000) 1.514 3.083 ( 1.488 -0.275 0.000) 1.514 3.232 ( -1.558 1.127 0.000) 1.923 3.232 ( 1.558 1.127 0.000) 1.923 3.301 ( -0.219 -1.307 0.000) 1.325 3.301 ( 0.219 -1.307 0.000) 1.325 3.395 ( -2.225 1.396 0.000) 2.627 3.395 ( 2.225 1.396 0.000) 2.627 3.492 ( -0.389 -3.787 0.000) 3.807 3.492 ( 0.389 -3.787 0.000) 3.807 3.617 ( -1.340 2.867 0.000) 3.164 3.617 ( 1.340 2.867 0.000) 3.164 3.682 ( -0.538 2.380 0.000) 2.440 3.682 ( 0.538 2.380 0.000) 2.440 4.051 ( -5.299 -0.301 0.000) 5.307 4.051 ( 5.299 -0.301 0.000) 5.307 4.171 ( -11.029 -4.374 0.000) 11.864 4.171 ( 11.029 -4.374 0.000) 11.864 4.507 ( -0.076 0.888 0.000) 0.891 4.507 ( 0.076 0.888 0.000) 0.891 4.565 ( -2.687 -0.824 0.000) 2.811 4.565 ( 2.687 -0.824 0.000) 2.811 4.597 ( -2.559 0.547 0.000) 2.617 4.597 ( 2.559 0.547 0.000) 2.617 4.641 ( -0.132 -1.226 0.000) 1.233 4.641 ( 0.132 -1.226 0.000) 1.233 5.011 ( -9.616 3.945 0.000) 10.394 5.011 ( 9.616 3.945 0.000) 10.394 5.125 ( -2.760 -0.489 0.000) 2.803 5.125 ( 2.760 -0.489 0.000) 2.803 5.209 ( -1.558 0.900 0.000) 1.799 5.209 ( 1.558 0.900 0.000) 1.799 5.230 ( -0.235 -0.317 0.000) 0.394 5.230 ( 0.235 -0.317 0.000) 0.394 5.235 ( -0.315 -0.122 0.000) 0.338 5.235 ( 0.315 -0.122 0.000) 0.338 5.267 ( -0.718 -0.712 0.000) 1.011 5.267 ( 0.718 -0.712 0.000) 1.011 5.489 ( -3.789 -0.380 0.000) 3.808 5.489 ( 3.789 -0.380 0.000) 3.808 5.577 ( -0.156 -3.179 0.000) 3.183 5.577 ( 0.156 -3.179 0.000) 3.183 5.705 ( -0.633 3.159 0.000) 3.222 5.705 ( 0.633 3.159 0.000) 3.222 5.781 ( -3.722 0.200 0.000) 3.727 5.781 ( 3.722 0.200 0.000) 3.727 5.914 ( -0.991 0.502 0.000) 1.111 5.914 ( 0.991 0.502 0.000) 1.111 5.966 ( -1.218 -0.591 0.000) 1.354 5.966 ( 1.218 -0.591 0.000) 1.354 5.976 ( -1.443 0.257 0.000) 1.465 5.976 ( 1.443 0.257 0.000) 1.465 6.003 ( -1.539 -0.554 0.000) 1.636 6.003 ( 1.539 -0.554 0.000) 1.636 6.012 ( -1.472 0.235 0.000) 1.491 6.012 ( 1.472 0.235 0.000) 1.491 6.038 ( -0.150 -0.856 0.000) 0.869 6.038 ( 0.150 -0.856 0.000) 0.869 6.146 ( -1.323 0.515 0.000) 1.420 6.146 ( 1.323 0.515 0.000) 1.420 6.168 ( -0.159 -0.440 0.000) 0.468 6.168 ( 0.159 -0.440 0.000) 0.468 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 4.565 -6.762 0.000) 8.159 0.492 ( 4.565 6.762 0.000) 8.159 0.550 ( 5.438 -6.640 0.000) 8.583 0.550 ( 5.438 6.640 0.000) 8.583 0.634 ( 3.183 -0.607 0.000) 3.240 0.634 ( 3.183 0.607 0.000) 3.240 0.650 ( -0.625 -0.818 0.000) 1.029 0.650 ( -0.625 0.818 0.000) 1.029 0.724 ( -3.544 -0.525 0.000) 3.583 0.724 ( -3.544 0.525 0.000) 3.583 0.728 ( -0.544 -2.775 0.000) 2.828 0.728 ( -0.544 2.775 0.000) 2.828 0.772 ( -1.586 -2.288 0.000) 2.784 0.772 ( -1.586 2.288 0.000) 2.784 0.791 ( -0.716 -1.825 0.000) 1.960 0.791 ( -0.716 1.825 0.000) 1.960 0.818 ( -0.941 -2.382 0.000) 2.561 0.818 ( -0.941 2.382 0.000) 2.561 0.823 ( -3.551 -1.788 0.000) 3.976 0.823 ( -3.551 1.788 0.000) 3.976 0.869 ( -2.617 -1.064 0.000) 2.825 0.869 ( -2.617 1.064 0.000) 2.825 0.887 ( 2.393 -4.426 0.000) 5.032 0.887 ( 2.393 4.426 0.000) 5.032 0.914 ( -0.360 -0.252 0.000) 0.439 0.914 ( -0.360 0.252 0.000) 0.439 0.914 ( -3.279 -1.067 0.000) 3.448 0.914 ( -3.279 1.067 0.000) 3.448 0.964 ( -1.167 -0.339 0.000) 1.215 0.964 ( -1.167 0.339 0.000) 1.215 0.976 ( -0.007 -1.041 0.000) 1.041 0.976 ( -0.007 1.041 0.000) 1.041 1.013 ( -1.942 -1.939 0.000) 2.744 1.013 ( -1.942 1.939 0.000) 2.744 1.016 ( 1.372 -0.372 0.000) 1.421 1.016 ( 1.372 0.372 0.000) 1.421 1.063 ( -0.348 -0.638 0.000) 0.727 1.063 ( -0.348 0.638 0.000) 0.727 1.065 ( 2.732 -2.789 0.000) 3.904 1.065 ( 2.732 2.789 0.000) 3.904 1.118 ( 1.786 -1.126 0.000) 2.111 1.118 ( 1.786 1.126 0.000) 2.111 1.124 ( 1.225 -2.405 0.000) 2.699 1.124 ( 1.225 2.405 0.000) 2.699 1.167 ( 0.796 -0.890 0.000) 1.194 1.167 ( 0.796 0.890 0.000) 1.194 1.168 ( -0.270 -1.293 0.000) 1.321 1.168 ( -0.270 1.293 0.000) 1.321 1.194 ( -0.692 -0.949 0.000) 1.175 1.194 ( -0.692 0.949 0.000) 1.175 1.207 ( -0.201 -4.104 0.000) 4.109 1.207 ( -0.201 4.104 0.000) 4.109 1.221 ( -1.171 -0.762 0.000) 1.397 1.221 ( -1.171 0.762 0.000) 1.397 1.222 ( -0.399 -2.967 0.000) 2.994 1.222 ( -0.399 2.967 0.000) 2.994 1.263 ( 2.170 -1.463 0.000) 2.617 1.263 ( 2.170 1.463 0.000) 2.617 1.282 ( -0.303 -2.093 0.000) 2.115 1.282 ( -0.303 2.093 0.000) 2.115 1.284 ( 0.441 -0.453 0.000) 0.632 1.284 ( 0.441 0.453 0.000) 0.632 1.306 ( 0.739 -2.948 0.000) 3.039 1.306 ( 0.739 2.948 0.000) 3.039 1.329 ( -1.497 -0.343 0.000) 1.536 1.329 ( -1.497 0.343 0.000) 1.536 1.337 ( -0.029 -1.876 0.000) 1.876 1.337 ( -0.029 1.876 0.000) 1.876 1.371 ( -1.700 -0.949 0.000) 1.947 1.371 ( -1.700 0.949 0.000) 1.947 1.388 ( 1.289 -0.418 0.000) 1.355 1.388 ( 1.289 0.418 0.000) 1.355 1.405 ( -2.095 -0.783 0.000) 2.236 1.405 ( -2.095 0.783 0.000) 2.236 1.416 ( -0.398 -0.360 0.000) 0.536 1.416 ( -0.398 0.360 0.000) 0.536 1.478 ( 1.198 -2.250 0.000) 2.549 1.478 ( 1.198 2.250 0.000) 2.549 1.502 ( 1.575 -1.652 0.000) 2.282 1.502 ( 1.575 1.652 0.000) 2.282 1.510 ( 2.324 -1.091 0.000) 2.567 1.510 ( 2.324 1.091 0.000) 2.567 1.554 ( -0.713 -1.550 0.000) 1.706 1.554 ( -0.713 1.550 0.000) 1.706 1.654 ( 2.587 -7.691 0.000) 8.114 1.654 ( 2.587 7.691 0.000) 8.114 1.988 ( -9.875 -6.117 0.000) 11.616 1.988 ( -9.875 6.117 0.000) 11.616 2.126 ( 2.549 -2.843 0.000) 3.818 2.126 ( 2.549 2.843 0.000) 3.818 2.136 ( 0.455 -1.285 0.000) 1.363 2.136 ( 0.455 1.285 0.000) 1.363 2.166 ( -0.395 -0.798 0.000) 0.891 2.166 ( -0.395 0.798 0.000) 0.891 2.168 ( 1.822 -1.748 0.000) 2.525 2.168 ( 1.822 1.748 0.000) 2.525 2.234 ( 0.442 -0.857 0.000) 0.964 2.234 ( 0.442 0.857 0.000) 0.964 2.274 ( -0.269 -0.995 0.000) 1.031 2.274 ( -0.269 0.995 0.000) 1.031 2.279 ( -0.185 -3.218 0.000) 3.223 2.279 ( -0.185 3.218 0.000) 3.223 2.291 ( 1.149 -1.267 0.000) 1.710 2.291 ( 1.149 1.267 0.000) 1.710 2.319 ( -1.491 -1.916 0.000) 2.428 2.319 ( -1.491 1.916 0.000) 2.428 2.336 ( -1.218 -2.594 0.000) 2.866 2.336 ( -1.218 2.594 0.000) 2.866 2.366 ( -0.923 -0.638 0.000) 1.122 2.366 ( -0.923 0.638 0.000) 1.122 2.375 ( -0.063 -1.080 0.000) 1.082 2.375 ( -0.063 1.080 0.000) 1.082 2.563 ( 0.062 -0.958 0.000) 0.960 2.563 ( 0.062 0.958 0.000) 0.960 2.565 ( 0.177 -3.892 0.000) 3.896 2.565 ( 0.177 3.892 0.000) 3.896 2.638 ( 0.412 -1.302 0.000) 1.366 2.638 ( 0.412 1.302 0.000) 1.366 2.643 ( 0.266 -1.138 0.000) 1.169 2.643 ( 0.266 1.138 0.000) 1.169 2.671 ( -0.279 -0.542 0.000) 0.610 2.671 ( -0.279 0.542 0.000) 0.610 2.709 ( -0.630 -1.435 0.000) 1.567 2.709 ( -0.630 1.435 0.000) 1.567 2.728 ( 0.744 -1.725 0.000) 1.879 2.728 ( 0.744 1.725 0.000) 1.879 2.737 ( 0.949 -2.862 0.000) 3.016 2.737 ( 0.949 2.862 0.000) 3.016 2.799 ( 1.401 -2.241 0.000) 2.643 2.799 ( 1.401 2.241 0.000) 2.643 2.822 ( 0.703 -1.682 0.000) 1.823 2.822 ( 0.703 1.682 0.000) 1.823 2.877 ( 3.737 -1.545 0.000) 4.044 2.877 ( 3.737 1.545 0.000) 4.044 2.917 ( -0.733 -0.126 0.000) 0.744 2.917 ( -0.733 0.126 0.000) 0.744 2.923 ( -0.337 -1.032 0.000) 1.086 2.923 ( -0.337 1.032 0.000) 1.086 2.945 ( -0.103 -1.728 0.000) 1.731 2.945 ( -0.103 1.728 0.000) 1.731 2.958 ( 0.369 -0.442 0.000) 0.576 2.958 ( 0.369 0.442 0.000) 0.576 2.966 ( -0.433 -0.058 0.000) 0.436 2.966 ( -0.433 0.058 0.000) 0.436 2.977 ( -0.129 -0.557 0.000) 0.572 2.977 ( -0.129 0.557 0.000) 0.572 2.982 ( -0.652 -0.128 0.000) 0.664 2.982 ( -0.652 0.128 0.000) 0.664 3.028 ( -0.109 -2.552 0.000) 2.555 3.028 ( -0.109 2.552 0.000) 2.555 3.044 ( 0.412 -1.276 0.000) 1.340 3.044 ( 0.412 1.276 0.000) 1.340 3.082 ( -0.626 -0.502 0.000) 0.802 3.082 ( -0.626 0.502 0.000) 0.802 3.082 ( -0.330 -2.128 0.000) 2.154 3.082 ( -0.330 2.128 0.000) 2.154 3.240 ( 1.276 -2.426 0.000) 2.741 3.240 ( 1.276 2.426 0.000) 2.741 3.297 ( -1.432 -2.120 0.000) 2.558 3.297 ( -1.432 2.120 0.000) 2.558 3.387 ( 1.095 -1.684 0.000) 2.009 3.387 ( 1.095 1.684 0.000) 2.009 3.496 ( -3.336 -2.625 0.000) 4.245 3.496 ( -3.336 2.625 0.000) 4.245 3.648 ( 2.156 -4.552 0.000) 5.037 3.648 ( 2.156 4.552 0.000) 5.037 3.654 ( 2.893 -7.934 0.000) 8.445 3.654 ( 2.893 7.934 0.000) 8.445 4.055 ( -0.148 -5.074 0.000) 5.076 4.055 ( -0.148 5.074 0.000) 5.076 4.164 ( -4.460 -11.177 0.000) 12.034 4.164 ( -4.460 11.177 0.000) 12.034 4.520 ( 1.084 -0.174 0.000) 1.098 4.520 ( 1.084 0.174 0.000) 1.098 4.563 ( -1.226 -3.257 0.000) 3.481 4.563 ( -1.226 3.257 0.000) 3.481 4.594 ( 0.687 -2.835 0.000) 2.918 4.594 ( 0.687 2.835 0.000) 2.918 4.635 ( -1.184 -0.037 0.000) 1.184 4.635 ( -1.184 0.037 0.000) 1.184 5.015 ( 4.034 -9.724 0.000) 10.527 5.015 ( 4.034 9.724 0.000) 10.527 5.122 ( -0.612 -2.615 0.000) 2.686 5.122 ( -0.612 2.615 0.000) 2.686 5.210 ( 0.979 -1.705 0.000) 1.967 5.210 ( 0.979 1.705 0.000) 1.967 5.232 ( -0.196 -0.408 0.000) 0.452 5.232 ( -0.333 -0.075 0.000) 0.341 5.232 ( -0.329 0.050 0.000) 0.333 5.232 ( -0.187 0.432 0.000) 0.471 5.266 ( -0.704 -0.925 0.000) 1.162 5.266 ( -0.704 0.925 0.000) 1.162 5.489 ( -0.395 -6.186 0.000) 6.199 5.489 ( -0.395 6.186 0.000) 6.199 5.578 ( -3.191 -3.780 0.000) 4.947 5.578 ( -3.191 3.780 0.000) 4.947 5.705 ( 3.207 -2.941 0.000) 4.351 5.705 ( 3.207 2.941 0.000) 4.351 5.780 ( 0.163 -5.019 0.000) 5.022 5.780 ( 0.163 5.019 0.000) 5.022 5.916 ( 0.596 -0.905 0.000) 1.083 5.916 ( 0.596 0.905 0.000) 1.083 5.962 ( -0.574 -1.762 0.000) 1.853 5.962 ( -0.574 1.762 0.000) 1.853 5.979 ( 0.165 -1.226 0.000) 1.237 5.979 ( 0.165 1.226 0.000) 1.237 6.003 ( -0.559 -1.656 0.000) 1.748 6.003 ( -0.559 1.656 0.000) 1.748 6.012 ( 0.230 -1.455 0.000) 1.473 6.012 ( 0.230 1.455 0.000) 1.473 6.038 ( -0.846 -0.138 0.000) 0.857 6.038 ( -0.846 0.138 0.000) 0.857 6.146 ( 0.513 -1.330 0.000) 1.426 6.146 ( 0.513 1.330 0.000) 1.426 6.168 ( -0.440 -0.180 0.000) 0.475 6.168 ( -0.440 0.180 0.000) 0.475 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -3.235 -3.359 0.000) 4.663 0.579 ( 3.235 -3.359 0.000) 4.663 0.579 ( -3.235 3.359 0.000) 4.663 0.579 ( 3.235 3.359 0.000) 4.663 0.667 ( -1.026 -4.322 0.000) 4.442 0.667 ( 1.026 -4.322 0.000) 4.442 0.667 ( -1.026 4.322 0.000) 4.442 0.667 ( 1.026 4.322 0.000) 4.442 0.710 ( -0.690 -2.645 0.000) 2.733 0.710 ( 0.690 -2.645 0.000) 2.733 0.710 ( -0.690 2.645 0.000) 2.733 0.710 ( 0.690 2.645 0.000) 2.733 0.744 ( -3.486 -1.745 0.000) 3.898 0.744 ( 3.486 -1.745 0.000) 3.898 0.744 ( -3.486 1.745 0.000) 3.898 0.744 ( 3.486 1.745 0.000) 3.898 0.799 ( -1.663 -0.760 0.000) 1.829 0.799 ( -1.663 0.760 0.000) 1.829 0.799 ( 1.663 -0.760 0.000) 1.829 0.799 ( 1.663 0.760 0.000) 1.829 0.860 ( -2.321 -1.814 0.000) 2.945 0.860 ( 2.321 -1.814 0.000) 2.945 0.860 ( -2.321 1.814 0.000) 2.945 0.860 ( 2.321 1.814 0.000) 2.945 0.906 ( -0.118 -0.208 0.000) 0.239 0.906 ( 0.118 -0.208 0.000) 0.239 0.906 ( -0.118 0.208 0.000) 0.239 0.906 ( 0.118 0.208 0.000) 0.239 0.958 ( -0.643 -2.245 0.000) 2.335 0.958 ( 0.643 -2.245 0.000) 2.335 0.958 ( -0.643 2.245 0.000) 2.335 0.958 ( 0.643 2.245 0.000) 2.335 1.029 ( -2.472 -0.753 0.000) 2.584 1.029 ( -2.472 0.753 0.000) 2.584 1.029 ( 2.472 -0.753 0.000) 2.584 1.029 ( 2.472 0.753 0.000) 2.584 1.085 ( -3.751 -0.745 0.000) 3.824 1.085 ( -3.751 0.745 0.000) 3.824 1.085 ( 3.751 -0.745 0.000) 3.824 1.085 ( 3.751 0.745 0.000) 3.824 1.133 ( -0.548 -1.591 0.000) 1.683 1.133 ( 0.548 -1.591 0.000) 1.683 1.133 ( -0.548 1.591 0.000) 1.683 1.133 ( 0.548 1.591 0.000) 1.683 1.166 ( -2.096 -0.599 0.000) 2.180 1.166 ( -2.096 0.599 0.000) 2.180 1.166 ( 2.096 -0.599 0.000) 2.180 1.166 ( 2.096 0.599 0.000) 2.180 1.175 ( -0.058 -1.835 0.000) 1.835 1.175 ( 0.058 -1.835 0.000) 1.835 1.175 ( -0.058 1.835 0.000) 1.835 1.175 ( 0.058 1.835 0.000) 1.835 1.229 ( -0.232 -1.310 0.000) 1.331 1.229 ( 0.232 -1.310 0.000) 1.331 1.229 ( -0.232 1.310 0.000) 1.331 1.229 ( 0.232 1.310 0.000) 1.331 1.266 ( -0.083 -1.810 0.000) 1.812 1.266 ( 0.083 -1.810 0.000) 1.812 1.266 ( -0.083 1.810 0.000) 1.812 1.266 ( 0.083 1.810 0.000) 1.812 1.313 ( -0.618 -0.162 0.000) 0.639 1.313 ( -0.618 0.162 0.000) 0.639 1.313 ( 0.618 -0.162 0.000) 0.639 1.313 ( 0.618 0.162 0.000) 0.639 1.331 ( -1.587 -0.860 0.000) 1.805 1.331 ( 1.587 -0.860 0.000) 1.805 1.331 ( -1.587 0.860 0.000) 1.805 1.331 ( 1.587 0.860 0.000) 1.805 1.367 ( -1.772 -0.919 0.000) 1.996 1.367 ( 1.772 -0.919 0.000) 1.996 1.367 ( -1.772 0.919 0.000) 1.996 1.367 ( 1.772 0.919 0.000) 1.996 1.409 ( -0.601 -1.153 0.000) 1.300 1.409 ( 0.601 -1.153 0.000) 1.300 1.409 ( -0.601 1.153 0.000) 1.300 1.409 ( 0.601 1.153 0.000) 1.300 1.499 ( -1.115 -1.516 0.000) 1.882 1.499 ( 1.115 -1.516 0.000) 1.882 1.499 ( -1.115 1.516 0.000) 1.882 1.499 ( 1.115 1.516 0.000) 1.882 1.544 ( -1.148 -1.316 0.000) 1.746 1.544 ( 1.148 -1.316 0.000) 1.746 1.544 ( -1.148 1.316 0.000) 1.746 1.544 ( 1.148 1.316 0.000) 1.746 1.778 ( -10.571 -9.114 0.000) 13.958 1.778 ( 10.571 -9.114 0.000) 13.958 1.778 ( -10.571 9.114 0.000) 13.958 1.778 ( 10.571 9.114 0.000) 13.958 2.149 ( -0.806 -1.312 0.000) 1.540 2.149 ( 0.806 -1.312 0.000) 1.540 2.149 ( -0.806 1.312 0.000) 1.540 2.149 ( 0.806 1.312 0.000) 1.540 2.186 ( -0.937 -0.209 0.000) 0.960 2.186 ( -0.937 0.209 0.000) 0.960 2.186 ( 0.937 -0.209 0.000) 0.960 2.186 ( 0.937 0.209 0.000) 0.960 2.251 ( -2.200 -2.083 0.000) 3.029 2.251 ( 2.200 -2.083 0.000) 3.029 2.251 ( -2.200 2.083 0.000) 3.029 2.251 ( 2.200 2.083 0.000) 3.029 2.278 ( -0.926 -1.253 0.000) 1.558 2.278 ( 0.926 -1.253 0.000) 1.558 2.278 ( -0.926 1.253 0.000) 1.558 2.278 ( 0.926 1.253 0.000) 1.558 2.320 ( -0.721 -0.954 0.000) 1.196 2.320 ( 0.721 -0.954 0.000) 1.196 2.320 ( -0.721 0.954 0.000) 1.196 2.320 ( 0.721 0.954 0.000) 1.196 2.364 ( -0.696 -0.209 0.000) 0.726 2.364 ( -0.696 0.209 0.000) 0.726 2.364 ( 0.696 -0.209 0.000) 0.726 2.364 ( 0.696 0.209 0.000) 0.726 2.563 ( -0.068 -2.198 0.000) 2.199 2.563 ( 0.068 -2.198 0.000) 2.199 2.563 ( -0.068 2.198 0.000) 2.199 2.563 ( 0.068 2.198 0.000) 2.199 2.648 ( -0.036 -1.401 0.000) 1.401 2.648 ( 0.036 -1.401 0.000) 1.401 2.648 ( -0.036 1.401 0.000) 1.401 2.648 ( 0.036 1.401 0.000) 1.401 2.678 ( -1.466 -0.663 0.000) 1.609 2.678 ( -1.466 0.663 0.000) 1.609 2.678 ( 1.466 -0.663 0.000) 1.609 2.678 ( 1.466 0.663 0.000) 1.609 2.747 ( -0.473 -2.787 0.000) 2.827 2.747 ( 0.473 -2.787 0.000) 2.827 2.747 ( -0.473 2.787 0.000) 2.827 2.747 ( 0.473 2.787 0.000) 2.827 2.826 ( -1.036 -0.416 0.000) 1.117 2.826 ( -1.036 0.416 0.000) 1.117 2.826 ( 1.036 -0.416 0.000) 1.117 2.826 ( 1.036 0.416 0.000) 1.117 2.908 ( -0.242 -0.618 0.000) 0.663 2.908 ( 0.242 -0.618 0.000) 0.663 2.908 ( -0.242 0.618 0.000) 0.663 2.908 ( 0.242 0.618 0.000) 0.663 2.936 ( -1.609 -1.584 0.000) 2.258 2.936 ( 1.609 -1.584 0.000) 2.258 2.936 ( -1.609 1.584 0.000) 2.258 2.936 ( 1.609 1.584 0.000) 2.258 2.956 ( -0.028 -1.355 0.000) 1.355 2.956 ( 0.028 -1.355 0.000) 1.355 2.956 ( -0.028 1.355 0.000) 1.355 2.956 ( 0.028 1.355 0.000) 1.355 2.977 ( -0.104 -0.872 0.000) 0.878 2.977 ( 0.104 -0.872 0.000) 0.878 2.977 ( -0.104 0.872 0.000) 0.878 2.977 ( 0.104 0.872 0.000) 0.878 3.049 ( -1.262 -2.398 0.000) 2.710 3.049 ( 1.262 -2.398 0.000) 2.710 3.049 ( -1.262 2.398 0.000) 2.710 3.049 ( 1.262 2.398 0.000) 2.710 3.068 ( -0.210 -0.840 0.000) 0.865 3.068 ( 0.210 -0.840 0.000) 0.865 3.068 ( -0.210 0.840 0.000) 0.865 3.068 ( 0.210 0.840 0.000) 0.865 3.268 ( -1.659 -2.190 0.000) 2.748 3.268 ( 1.659 -2.190 0.000) 2.748 3.268 ( -1.659 2.190 0.000) 2.748 3.268 ( 1.659 2.190 0.000) 2.748 3.429 ( -3.376 -2.613 0.000) 4.269 3.429 ( 3.376 -2.613 0.000) 4.269 3.429 ( -3.376 2.613 0.000) 4.269 3.429 ( 3.376 2.613 0.000) 4.269 3.680 ( -0.532 -2.666 0.000) 2.719 3.680 ( 0.532 -2.666 0.000) 2.719 3.680 ( -0.532 2.666 0.000) 2.719 3.680 ( 0.532 2.666 0.000) 2.719 4.082 ( -3.461 -3.946 0.000) 5.249 4.082 ( 3.461 -3.946 0.000) 5.249 4.082 ( -3.461 3.946 0.000) 5.249 4.082 ( 3.461 3.946 0.000) 5.249 4.540 ( -1.146 -2.006 0.000) 2.311 4.540 ( 1.146 -2.006 0.000) 2.311 4.540 ( -1.146 2.006 0.000) 2.311 4.540 ( 1.146 2.006 0.000) 2.311 4.613 ( -1.198 -1.310 0.000) 1.775 4.613 ( 1.198 -1.310 0.000) 1.775 4.613 ( -1.198 1.310 0.000) 1.775 4.613 ( 1.198 1.310 0.000) 1.775 5.089 ( -3.207 -3.593 0.000) 4.816 5.089 ( 3.207 -3.593 0.000) 4.816 5.089 ( -3.207 3.593 0.000) 4.816 5.089 ( 3.207 3.593 0.000) 4.816 5.226 ( -0.353 -0.395 0.000) 0.530 5.226 ( 0.353 -0.395 0.000) 0.530 5.226 ( -0.353 0.395 0.000) 0.530 5.226 ( 0.353 0.395 0.000) 0.530 5.241 ( -1.501 -1.413 0.000) 2.061 5.241 ( 1.501 -1.413 0.000) 2.061 5.241 ( -1.501 1.413 0.000) 2.061 5.241 ( 1.501 1.413 0.000) 2.061 5.515 ( -3.012 -2.959 0.000) 4.222 5.515 ( 3.012 -2.959 0.000) 4.222 5.515 ( -3.012 2.959 0.000) 4.222 5.515 ( 3.012 2.959 0.000) 4.222 5.760 ( -2.315 -2.378 0.000) 3.318 5.760 ( 2.315 -2.378 0.000) 3.318 5.760 ( -2.315 2.378 0.000) 3.318 5.760 ( 2.315 2.378 0.000) 3.318 5.939 ( -1.602 -1.852 0.000) 2.449 5.939 ( 1.602 -1.852 0.000) 2.449 5.939 ( -1.602 1.852 0.000) 2.449 5.939 ( 1.602 1.852 0.000) 2.449 5.990 ( -0.802 -0.859 0.000) 1.175 5.990 ( 0.802 -0.859 0.000) 1.175 5.990 ( -0.802 0.859 0.000) 1.175 5.990 ( 0.802 0.859 0.000) 1.175 6.021 ( -0.807 -0.784 0.000) 1.125 6.021 ( 0.807 -0.784 0.000) 1.125 6.021 ( -0.807 0.784 0.000) 1.125 6.021 ( 0.807 0.784 0.000) 1.125 6.158 ( -0.664 -0.666 0.000) 0.940 6.158 ( 0.664 -0.666 0.000) 0.940 6.158 ( -0.664 0.666 0.000) 0.940 6.158 ( 0.664 0.666 0.000) 0.940 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 6.991 6.991 6.991) 12.109 0.452 ( 6.991 6.991 6.991) 12.109 0.580 ( 0.042 0.042 0.042) 0.073 0.580 ( 0.042 0.042 0.042) 0.073 0.638 ( 2.779 2.779 2.779) 4.814 0.676 ( 4.454 4.454 4.454) 7.714 0.681 ( -1.266 -1.266 -1.266) 2.192 0.681 ( -1.266 -1.266 -1.266) 2.192 0.704 ( -1.264 -1.264 -1.264) 2.190 0.704 ( -1.264 -1.264 -1.264) 2.190 0.730 ( -0.181 -0.181 -0.181) 0.313 0.754 ( -0.649 -0.649 -0.649) 1.124 0.754 ( -0.649 -0.649 -0.649) 1.124 0.760 ( 0.138 0.138 0.138) 0.239 0.784 ( -0.346 -0.346 -0.346) 0.599 0.810 ( -1.127 -1.127 -1.127) 1.952 0.810 ( -1.127 -1.127 -1.127) 1.952 0.829 ( -0.957 -0.957 -0.957) 1.657 0.829 ( -0.957 -0.957 -0.957) 1.657 0.830 ( -0.824 -0.824 -0.824) 1.427 0.863 ( -1.829 -1.829 -1.829) 3.168 0.863 ( -1.829 -1.829 -1.829) 3.168 0.882 ( -0.619 -0.619 -0.619) 1.072 0.900 ( -1.733 -1.733 -1.733) 3.001 0.900 ( -1.733 -1.733 -1.733) 3.001 0.911 ( 0.995 0.995 0.995) 1.723 0.920 ( -1.232 -1.232 -1.232) 2.135 0.920 ( -1.232 -1.232 -1.232) 2.135 0.933 ( -0.808 -0.808 -0.808) 1.400 0.970 ( -0.775 -0.775 -0.775) 1.343 0.977 ( -0.832 -0.832 -0.832) 1.442 0.977 ( -0.832 -0.832 -0.832) 1.442 1.003 ( -1.259 -1.259 -1.259) 2.181 1.003 ( -1.259 -1.259 -1.259) 2.181 1.005 ( 1.219 1.219 1.219) 2.112 1.031 ( -0.021 -0.021 -0.021) 0.036 1.043 ( 0.557 0.557 0.557) 0.964 1.043 ( 0.557 0.557 0.557) 0.964 1.060 ( 0.892 0.892 0.892) 1.545 1.087 ( 0.334 0.334 0.334) 0.578 1.087 ( 0.334 0.334 0.334) 0.578 1.111 ( 0.163 0.163 0.163) 0.283 1.122 ( -0.129 -0.129 -0.129) 0.223 1.123 ( 0.958 0.958 0.958) 1.660 1.123 ( 0.958 0.958 0.958) 1.660 1.159 ( -0.401 -0.401 -0.401) 0.695 1.159 ( -0.401 -0.401 -0.401) 0.695 1.170 ( -0.013 -0.013 -0.013) 0.023 1.194 ( 1.023 1.023 1.023) 1.773 1.203 ( -0.032 -0.032 -0.032) 0.055 1.203 ( -0.032 -0.032 -0.032) 0.055 1.208 ( 1.121 1.121 1.121) 1.942 1.227 ( 0.649 0.649 0.649) 1.125 1.227 ( 0.649 0.649 0.649) 1.125 1.240 ( 1.210 1.210 1.210) 2.096 1.240 ( 1.210 1.210 1.210) 2.096 1.250 ( -0.324 -0.324 -0.324) 0.561 1.255 ( 0.096 0.096 0.096) 0.166 1.255 ( 0.096 0.096 0.096) 0.166 1.297 ( -0.078 -0.078 -0.078) 0.136 1.297 ( -0.078 -0.078 -0.078) 0.136 1.304 ( -0.088 -0.088 -0.088) 0.153 1.309 ( -0.473 -0.473 -0.473) 0.819 1.309 ( -0.473 -0.473 -0.473) 0.819 1.321 ( -0.083 -0.083 -0.083) 0.144 1.321 ( -0.083 -0.083 -0.083) 0.144 1.323 ( -2.073 -2.073 -2.073) 3.591 1.340 ( -0.621 -0.621 -0.621) 1.075 1.378 ( 0.015 0.015 0.015) 0.026 1.378 ( 0.015 0.015 0.015) 0.026 1.387 ( 0.147 0.147 0.147) 0.254 1.405 ( -0.634 -0.634 -0.634) 1.098 1.405 ( -0.081 -0.081 -0.081) 0.139 1.405 ( -0.081 -0.081 -0.081) 0.139 1.428 ( -0.271 -0.271 -0.271) 0.470 1.428 ( -0.271 -0.271 -0.271) 0.470 1.444 ( 1.138 1.138 1.138) 1.971 1.472 ( 1.590 1.590 1.590) 2.754 1.505 ( 0.743 0.743 0.743) 1.287 1.505 ( 0.743 0.743 0.743) 1.287 1.527 ( 0.918 0.918 0.918) 1.591 1.527 ( 0.918 0.918 0.918) 1.591 1.550 ( 0.058 0.058 0.058) 0.101 1.550 ( 0.058 0.058 0.058) 0.101 1.569 ( 1.951 1.951 1.951) 3.379 1.898 ( -1.502 -1.502 -1.502) 2.601 1.898 ( -1.502 -1.502 -1.502) 2.601 1.913 ( -1.541 -1.541 -1.541) 2.669 2.127 ( -0.952 -0.952 -0.952) 1.649 2.127 ( -0.952 -0.952 -0.952) 1.649 2.142 ( -2.558 -2.558 -2.558) 4.430 2.149 ( 0.609 0.609 0.609) 1.055 2.149 ( 0.609 0.609 0.609) 1.055 2.176 ( -0.449 -0.449 -0.449) 0.777 2.191 ( -0.575 -0.575 -0.575) 0.996 2.217 ( -0.539 -0.539 -0.539) 0.934 2.227 ( 0.715 0.715 0.715) 1.239 2.227 ( 0.715 0.715 0.715) 1.239 2.246 ( 0.168 0.168 0.168) 0.291 2.246 ( 0.168 0.168 0.168) 0.291 2.255 ( 0.616 0.616 0.616) 1.068 2.285 ( -0.268 -0.268 -0.268) 0.464 2.285 ( -0.268 -0.268 -0.268) 0.464 2.297 ( -0.123 -0.123 -0.123) 0.213 2.316 ( -0.186 -0.186 -0.186) 0.322 2.316 ( -0.186 -0.186 -0.186) 0.322 2.328 ( -1.542 -1.542 -1.542) 2.671 2.354 ( -0.181 -0.181 -0.181) 0.313 2.354 ( -0.181 -0.181 -0.181) 0.313 2.368 ( -1.824 -1.824 -1.824) 3.159 2.385 ( -0.891 -0.891 -0.891) 1.543 2.385 ( -0.891 -0.891 -0.891) 1.543 2.513 ( 1.116 1.116 1.116) 1.933 2.568 ( -0.538 -0.538 -0.538) 0.933 2.584 ( -1.014 -1.014 -1.014) 1.756 2.584 ( -1.014 -1.014 -1.014) 1.756 2.636 ( 1.502 1.502 1.502) 2.601 2.636 ( 1.502 1.502 1.502) 2.601 2.664 ( 0.964 0.964 0.964) 1.670 2.664 ( 0.964 0.964 0.964) 1.670 2.665 ( -0.372 -0.372 -0.372) 0.644 2.676 ( 0.533 0.533 0.533) 0.923 2.676 ( 0.533 0.533 0.533) 0.923 2.698 ( -0.373 -0.373 -0.373) 0.646 2.716 ( 1.190 1.190 1.190) 2.061 2.716 ( 1.190 1.190 1.190) 2.061 2.782 ( -0.210 -0.210 -0.210) 0.363 2.782 ( -0.210 -0.210 -0.210) 0.363 2.784 ( 0.810 0.810 0.810) 1.404 2.802 ( 0.482 0.482 0.482) 0.836 2.823 ( -0.129 -0.129 -0.129) 0.223 2.823 ( -0.129 -0.129 -0.129) 0.223 2.892 ( 1.060 1.060 1.060) 1.836 2.892 ( 1.060 1.060 1.060) 1.836 2.908 ( 0.403 0.403 0.403) 0.698 2.919 ( 0.248 0.248 0.248) 0.429 2.931 ( -0.155 -0.155 -0.155) 0.268 2.931 ( -0.155 -0.155 -0.155) 0.268 2.941 ( 0.051 0.051 0.051) 0.089 2.941 ( 0.051 0.051 0.051) 0.089 2.943 ( -0.209 -0.209 -0.209) 0.363 2.963 ( -0.240 -0.240 -0.240) 0.416 2.963 ( -0.240 -0.240 -0.240) 0.416 2.973 ( 0.092 0.092 0.092) 0.159 2.973 ( 0.092 0.092 0.092) 0.159 2.974 ( 1.105 1.105 1.105) 1.914 2.977 ( 0.286 0.286 0.286) 0.496 2.987 ( 0.084 0.084 0.084) 0.146 2.987 ( 0.084 0.084 0.084) 0.146 3.015 ( -0.665 -0.665 -0.665) 1.152 3.039 ( 0.527 0.527 0.527) 0.912 3.039 ( 0.527 0.527 0.527) 0.912 3.062 ( -0.325 -0.325 -0.325) 0.564 3.083 ( 0.022 0.022 0.022) 0.037 3.083 ( 0.022 0.022 0.022) 0.037 3.128 ( 1.085 1.085 1.085) 1.879 3.212 ( 0.458 0.458 0.458) 0.794 3.262 ( -0.406 -0.406 -0.406) 0.704 3.284 ( -0.714 -0.714 -0.714) 1.237 3.284 ( -0.714 -0.714 -0.714) 1.237 3.382 ( -0.174 -0.174 -0.174) 0.302 3.457 ( -0.836 -0.836 -0.836) 1.448 3.457 ( -0.836 -0.836 -0.836) 1.448 3.460 ( -0.350 -0.350 -0.350) 0.607 3.601 ( 2.801 2.801 2.801) 4.852 3.601 ( 2.801 2.801 2.801) 4.852 3.714 ( -0.036 -0.036 -0.036) 0.063 3.799 ( -0.109 -0.109 -0.109) 0.189 3.993 ( 1.853 1.853 1.853) 3.209 3.993 ( 1.853 1.853 1.853) 3.209 4.114 ( -4.687 -4.687 -4.687) 8.118 4.293 ( -7.734 -7.734 -7.734) 13.396 4.499 ( -0.256 -0.256 -0.256) 0.443 4.499 ( -0.256 -0.256 -0.256) 0.443 4.544 ( 0.294 0.294 0.294) 0.509 4.544 ( 0.294 0.294 0.294) 0.509 4.613 ( -0.535 -0.535 -0.535) 0.926 4.613 ( -0.535 -0.535 -0.535) 0.926 4.647 ( -0.030 -0.030 -0.030) 0.051 4.647 ( -0.030 -0.030 -0.030) 0.051 4.906 ( 7.116 7.116 7.116) 12.325 5.089 ( 2.912 2.912 2.912) 5.044 5.149 ( -1.131 -1.131 -1.131) 1.959 5.149 ( -1.131 -1.131 -1.131) 1.959 5.195 ( 0.931 0.931 0.931) 1.613 5.220 ( -0.211 -0.211 -0.211) 0.365 5.229 ( -0.287 -0.287 -0.287) 0.497 5.232 ( -0.292 -0.292 -0.292) 0.505 5.232 ( -0.292 -0.292 -0.292) 0.505 5.257 ( 0.755 0.755 0.755) 1.307 5.271 ( -0.619 -0.619 -0.619) 1.072 5.271 ( -0.619 -0.619 -0.619) 1.072 5.381 ( 0.728 0.728 0.728) 1.262 5.525 ( -0.509 -0.509 -0.509) 0.882 5.583 ( -3.938 -3.938 -3.938) 6.822 5.583 ( -3.938 -3.938 -3.938) 6.822 5.699 ( 3.625 3.625 3.625) 6.278 5.699 ( 3.625 3.625 3.625) 6.278 5.760 ( 0.717 0.717 0.717) 1.242 5.849 ( -0.423 -0.423 -0.423) 0.733 5.909 ( 0.645 0.645 0.645) 1.117 5.909 ( 0.645 0.645 0.645) 1.117 5.931 ( -1.187 -1.187 -1.187) 2.055 5.973 ( 0.246 0.246 0.246) 0.425 5.973 ( 0.246 0.246 0.246) 0.425 5.987 ( 0.521 0.521 0.521) 0.902 5.987 ( 0.521 0.521 0.521) 0.902 6.004 ( -1.538 -1.538 -1.538) 2.663 6.027 ( -0.620 -0.620 -0.620) 1.074 6.027 ( -0.620 -0.620 -0.620) 1.074 6.034 ( -0.411 -0.411 -0.411) 0.712 6.034 ( -0.411 -0.411 -0.411) 0.712 6.130 ( 0.972 0.972 0.972) 1.684 6.165 ( -0.223 -0.223 -0.223) 0.386 6.165 ( -0.223 -0.223 -0.223) 0.386 6.166 ( -0.207 -0.207 -0.207) 0.358 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -2.958 4.789 3.117) 6.434 0.552 ( 2.958 4.789 3.117) 6.434 0.581 ( -5.381 2.884 4.675) 7.690 0.581 ( 5.381 2.884 4.675) 7.690 0.634 ( -2.349 1.231 1.365) 2.983 0.634 ( 2.349 1.231 1.365) 2.983 0.670 ( -0.960 0.264 0.512) 1.119 0.670 ( 0.960 0.264 0.512) 1.119 0.716 ( -2.368 0.838 1.036) 2.717 0.716 ( 2.368 0.838 1.036) 2.717 0.737 ( -1.099 0.018 -2.795) 3.004 0.737 ( 1.099 0.018 -2.795) 3.004 0.755 ( -1.194 -0.019 0.056) 1.195 0.755 ( 1.194 -0.019 0.056) 1.195 0.793 ( -1.525 -1.977 0.189) 2.503 0.793 ( 1.525 -1.977 0.189) 2.503 0.807 ( -0.663 -1.723 -1.361) 2.294 0.807 ( 0.663 -1.723 -1.361) 2.294 0.825 ( -1.707 -1.410 -0.559) 2.284 0.825 ( 1.707 -1.410 -0.559) 2.284 0.843 ( -0.743 0.288 -3.257) 3.353 0.843 ( 0.743 0.288 -3.257) 3.353 0.862 ( -1.885 -2.505 0.663) 3.204 0.862 ( 1.885 -2.505 0.663) 3.204 0.897 ( -0.407 -1.250 -1.171) 1.761 0.897 ( 0.407 -1.250 -1.171) 1.761 0.912 ( -0.641 -0.683 -0.957) 1.339 0.912 ( 0.641 -0.683 -0.957) 1.339 0.954 ( -1.910 -1.871 -0.482) 2.717 0.954 ( 1.910 -1.871 -0.482) 2.717 0.974 ( -1.071 0.530 -1.954) 2.291 0.974 ( 1.071 0.530 -1.954) 2.291 0.985 ( -0.800 -1.219 -1.157) 1.862 0.985 ( 0.800 -1.219 -1.157) 1.862 1.014 ( -2.476 -0.538 0.336) 2.556 1.014 ( 2.476 -0.538 0.336) 2.556 1.059 ( -1.921 1.503 -0.794) 2.565 1.059 ( 1.921 1.503 -0.794) 2.565 1.079 ( -2.083 0.505 0.645) 2.238 1.079 ( 2.083 0.505 0.645) 2.238 1.115 ( -1.309 -0.768 -0.111) 1.522 1.115 ( 1.309 -0.768 -0.111) 1.522 1.125 ( -1.311 0.092 -0.888) 1.586 1.125 ( 1.311 0.092 -0.888) 1.586 1.158 ( -1.108 -0.620 -0.107) 1.274 1.158 ( 1.108 -0.620 -0.107) 1.274 1.164 ( -1.883 -1.121 0.059) 2.192 1.164 ( 1.883 -1.121 0.059) 2.192 1.184 ( -1.440 -0.323 1.121) 1.853 1.184 ( 1.440 -0.323 1.121) 1.853 1.209 ( -1.905 0.162 0.224) 1.925 1.209 ( 1.905 0.162 0.224) 1.925 1.222 ( -0.018 0.951 0.577) 1.113 1.222 ( 0.018 0.951 0.577) 1.113 1.240 ( -1.523 -1.170 -0.536) 1.994 1.240 ( 1.523 -1.170 -0.536) 1.994 1.256 ( -0.679 1.087 -0.764) 1.492 1.256 ( 0.679 1.087 -0.764) 1.492 1.285 ( -1.360 -1.152 0.335) 1.814 1.285 ( 1.360 -1.152 0.335) 1.814 1.292 ( -1.443 -0.766 1.025) 1.929 1.292 ( 1.443 -0.766 1.025) 1.929 1.297 ( -0.610 1.481 0.050) 1.603 1.297 ( 0.610 1.481 0.050) 1.603 1.321 ( -0.954 1.325 -0.385) 1.678 1.321 ( 0.954 1.325 -0.385) 1.678 1.345 ( -0.385 -0.656 -0.242) 0.798 1.345 ( 0.385 -0.656 -0.242) 0.798 1.382 ( -0.419 -0.266 1.209) 1.307 1.382 ( 0.419 -0.266 1.209) 1.307 1.386 ( -0.125 0.573 -0.621) 0.854 1.386 ( 0.125 0.573 -0.621) 0.854 1.407 ( -0.486 -0.362 -1.168) 1.316 1.407 ( 0.486 -0.362 -1.168) 1.316 1.419 ( -0.528 0.896 0.709) 1.258 1.419 ( 0.528 0.896 0.709) 1.258 1.480 ( -1.992 0.442 0.714) 2.162 1.480 ( 1.992 0.442 0.714) 2.162 1.508 ( -0.390 0.115 0.845) 0.938 1.508 ( 0.390 0.115 0.845) 0.938 1.528 ( -0.145 1.476 1.042) 1.812 1.528 ( 0.145 1.476 1.042) 1.812 1.556 ( -1.114 -0.207 -0.436) 1.214 1.556 ( 1.114 -0.207 -0.436) 1.214 1.683 ( -10.077 4.135 3.578) 11.465 1.683 ( 10.077 4.135 3.578) 11.465 1.977 ( -2.078 -4.458 -1.372) 5.106 1.977 ( 2.078 -4.458 -1.372) 5.106 2.056 ( -1.767 -2.021 -4.663) 5.380 2.056 ( 1.767 -2.021 -4.663) 5.380 2.158 ( -1.446 -0.593 -1.153) 1.942 2.158 ( 1.446 -0.593 -1.153) 1.942 2.164 ( -0.763 0.823 0.753) 1.351 2.164 ( 0.763 0.823 0.753) 1.351 2.183 ( -1.504 0.981 1.135) 2.124 2.183 ( 1.504 0.981 1.135) 2.124 2.243 ( -0.687 0.841 0.644) 1.263 2.243 ( 0.687 0.841 0.644) 1.263 2.255 ( -1.486 -0.165 0.550) 1.593 2.255 ( 1.486 -0.165 0.550) 1.593 2.283 ( -1.117 -1.449 -1.589) 2.424 2.283 ( 1.117 -1.449 -1.589) 2.424 2.295 ( -0.920 -1.117 0.924) 1.717 2.295 ( 0.920 -1.117 0.924) 1.717 2.300 ( -1.860 0.212 -1.132) 2.188 2.300 ( 1.860 0.212 -1.132) 2.188 2.336 ( -1.295 0.126 -0.871) 1.566 2.336 ( 1.295 0.126 -0.871) 1.566 2.350 ( -0.366 -1.288 -1.178) 1.783 2.350 ( 0.366 -1.288 -1.178) 1.783 2.371 ( -0.668 -0.646 -0.219) 0.955 2.371 ( 0.668 -0.646 -0.219) 0.955 2.543 ( -1.893 -0.672 -0.125) 2.013 2.543 ( 1.893 -0.672 -0.125) 2.013 2.570 ( -0.734 -0.901 -1.675) 2.038 2.570 ( 0.734 -0.901 -1.675) 2.038 2.653 ( -0.199 1.870 1.647) 2.500 2.653 ( 0.199 1.870 1.647) 2.500 2.667 ( -0.545 1.023 1.615) 1.988 2.667 ( 0.545 1.023 1.615) 1.988 2.675 ( -0.424 1.292 0.556) 1.469 2.675 ( 0.424 1.292 0.556) 1.469 2.695 ( -0.637 0.135 1.408) 1.551 2.695 ( 0.637 0.135 1.408) 1.551 2.743 ( -2.277 1.489 0.564) 2.779 2.743 ( 2.277 1.489 0.564) 2.779 2.771 ( -2.347 -0.292 1.435) 2.766 2.771 ( 2.347 -0.292 1.435) 2.766 2.791 ( -1.387 0.996 -0.654) 1.828 2.791 ( 1.387 0.996 -0.654) 1.828 2.822 ( -1.688 -0.224 -0.219) 1.717 2.822 ( 1.688 -0.224 -0.219) 1.717 2.901 ( -1.220 1.338 2.005) 2.702 2.901 ( 1.220 1.338 2.005) 2.702 2.914 ( -0.399 0.124 0.311) 0.521 2.914 ( 0.399 0.124 0.311) 0.521 2.928 ( -0.626 0.510 -0.425) 0.912 2.928 ( 0.626 0.510 -0.425) 0.912 2.945 ( -0.874 -0.044 -0.224) 0.903 2.945 ( 0.874 -0.044 -0.224) 0.903 2.949 ( -1.016 -1.185 -0.122) 1.566 2.949 ( 1.016 -1.185 -0.122) 1.566 2.961 ( -0.564 -0.327 -0.539) 0.846 2.961 ( 0.564 -0.327 -0.539) 0.846 2.974 ( -0.747 -0.216 -0.080) 0.782 2.974 ( 0.747 -0.216 -0.080) 0.782 2.986 ( -0.425 0.484 -0.211) 0.678 2.986 ( 0.425 0.484 -0.211) 0.678 3.023 ( -0.899 0.234 0.167) 0.943 3.023 ( 0.899 0.234 0.167) 0.943 3.045 ( -2.136 -0.453 0.149) 2.188 3.045 ( 2.136 -0.453 0.149) 2.188 3.061 ( -0.694 -0.095 -0.654) 0.958 3.061 ( 0.694 -0.095 -0.654) 0.958 3.109 ( -2.275 0.582 0.646) 2.436 3.109 ( 2.275 0.582 0.646) 2.436 3.237 ( -1.999 0.209 0.555) 2.085 3.237 ( 1.999 0.209 0.555) 2.085 3.285 ( -0.826 -1.281 -1.431) 2.091 3.285 ( 0.826 -1.281 -1.431) 2.091 3.392 ( -2.172 0.590 0.174) 2.258 3.392 ( 2.172 0.590 0.174) 2.258 3.463 ( -0.172 -2.892 -2.620) 3.907 3.463 ( 0.172 -2.892 -2.620) 3.907 3.663 ( -2.053 3.644 4.344) 6.030 3.663 ( 2.053 3.644 4.344) 6.030 3.723 ( -5.177 3.798 3.132) 7.144 3.723 ( 5.177 3.798 3.132) 7.144 4.030 ( -3.651 -1.829 -1.603) 4.387 4.030 ( 3.651 -1.829 -1.603) 4.387 4.123 ( -9.457 -4.285 -4.583) 11.349 4.123 ( 9.457 -4.285 -4.583) 11.349 4.500 ( -0.055 -0.670 -0.173) 0.694 4.500 ( 0.055 -0.670 -0.173) 0.694 4.545 ( -0.430 -1.940 -2.167) 2.940 4.545 ( 0.430 -1.940 -2.167) 2.940 4.609 ( -0.332 1.474 1.479) 2.115 4.609 ( 0.332 1.474 1.479) 2.115 4.644 ( -0.052 0.148 -0.071) 0.172 4.644 ( 0.052 0.148 -0.071) 0.172 5.053 ( -7.711 3.635 3.846) 9.353 5.053 ( 7.711 3.635 3.846) 9.353 5.134 ( -1.597 0.640 0.460) 1.781 5.134 ( 1.597 0.640 0.460) 1.781 5.218 ( -1.267 0.427 0.493) 1.425 5.218 ( 1.267 0.427 0.493) 1.425 5.226 ( -0.267 -0.375 -0.225) 0.513 5.226 ( 0.267 -0.375 -0.225) 0.513 5.231 ( -0.895 0.132 -0.045) 0.906 5.231 ( 0.895 0.132 -0.045) 0.906 5.273 ( -0.503 0.297 0.221) 0.625 5.273 ( 0.503 0.297 0.221) 0.625 5.461 ( -6.104 -1.755 -1.714) 6.578 5.461 ( 6.104 -1.755 -1.714) 6.578 5.540 ( -1.438 -3.546 -3.524) 5.202 5.540 ( 1.438 -3.546 -3.524) 5.202 5.741 ( -1.328 3.068 3.104) 4.562 5.741 ( 1.328 3.068 3.104) 4.562 5.798 ( -4.112 1.207 1.136) 4.434 5.798 ( 4.112 1.207 1.136) 4.434 5.913 ( -0.594 -0.046 0.091) 0.603 5.913 ( 0.594 -0.046 0.091) 0.603 5.957 ( -2.805 -0.920 -1.132) 3.161 5.957 ( 2.805 -0.920 -1.132) 3.161 5.977 ( -0.237 0.189 0.306) 0.431 5.977 ( 0.237 0.189 0.306) 0.431 5.999 ( -0.575 -0.502 -0.511) 0.918 5.999 ( 0.575 -0.502 -0.511) 0.918 6.013 ( -0.513 0.174 0.154) 0.563 6.013 ( 0.513 0.174 0.154) 0.563 6.031 ( -0.033 -0.657 -0.649) 0.924 6.031 ( 0.033 -0.657 -0.649) 0.924 6.150 ( -1.047 0.354 0.358) 1.162 6.150 ( 1.047 0.354 0.358) 1.162 6.165 ( -0.007 -0.313 -0.311) 0.441 6.165 ( 0.007 -0.313 -0.311) 0.441 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -1.972 -1.197 2.312) 3.267 0.607 ( 0.083 -0.680 2.312) 2.412 0.607 ( -0.083 0.680 2.312) 2.412 0.607 ( 1.972 1.197 2.312) 3.267 0.679 ( -1.256 -4.009 1.627) 4.505 0.679 ( 0.949 -3.988 1.627) 4.410 0.679 ( -0.949 3.988 1.627) 4.410 0.679 ( 1.256 4.009 1.627) 4.505 0.726 ( -2.903 -2.329 1.136) 3.891 0.726 ( 0.019 -1.821 1.136) 2.146 0.726 ( -0.019 1.821 1.136) 2.146 0.726 ( 2.903 2.329 1.136) 3.891 0.750 ( -1.195 -1.211 0.864) 1.908 0.750 ( 0.025 -1.054 0.864) 1.363 0.750 ( -0.025 1.054 0.864) 1.363 0.750 ( 1.195 1.211 0.864) 1.908 0.797 ( -1.213 -2.182 -0.767) 2.612 0.797 ( 1.109 -2.168 -0.767) 2.554 0.797 ( -1.109 2.168 -0.767) 2.554 0.797 ( 1.213 2.182 -0.767) 2.612 0.842 ( -1.681 -0.519 -1.995) 2.660 0.842 ( -1.415 -0.252 -1.995) 2.459 0.842 ( 1.415 0.252 -1.995) 2.459 0.842 ( 1.681 0.519 -1.995) 2.660 0.891 ( -1.068 -1.176 -1.213) 1.999 0.891 ( 1.056 -1.174 -1.213) 1.991 0.891 ( -1.056 1.174 -1.213) 1.991 0.891 ( 1.068 1.176 -1.213) 1.999 0.953 ( -0.667 -1.672 -1.241) 2.186 0.953 ( 0.643 -1.670 -1.241) 2.177 0.953 ( -0.643 1.670 -1.241) 2.177 0.953 ( 0.667 1.672 -1.241) 2.186 0.994 ( -1.454 -1.138 -1.177) 2.190 0.994 ( -0.762 -0.955 -1.177) 1.696 0.994 ( 0.762 0.955 -1.177) 1.696 0.994 ( 1.454 1.138 -1.177) 2.190 1.079 ( -2.641 -1.534 -0.306) 3.070 1.079 ( 0.027 -0.782 -0.306) 0.840 1.079 ( -0.027 0.782 -0.306) 0.840 1.079 ( 2.641 1.534 -0.306) 3.070 1.125 ( -2.142 -2.136 -1.111) 3.223 1.125 ( 2.017 -2.106 -1.111) 3.120 1.125 ( -2.017 2.106 -1.111) 3.120 1.125 ( 2.142 2.136 -1.111) 3.223 1.157 ( -2.296 -0.630 0.357) 2.407 1.157 ( -2.082 0.404 0.357) 2.151 1.157 ( 2.082 -0.404 0.357) 2.151 1.157 ( 2.296 0.630 0.357) 2.407 1.185 ( -1.090 -2.130 -0.575) 2.461 1.185 ( 1.086 -2.129 -0.575) 2.459 1.185 ( -1.086 2.129 -0.575) 2.459 1.185 ( 1.090 2.130 -0.575) 2.461 1.231 ( -0.231 -1.862 0.141) 1.882 1.231 ( 0.231 -1.862 0.141) 1.882 1.231 ( -0.231 1.862 0.141) 1.882 1.231 ( 0.231 1.862 0.141) 1.882 1.262 ( -1.933 -1.219 -1.069) 2.523 1.262 ( 0.458 -0.777 -1.069) 1.398 1.262 ( -0.458 0.777 -1.069) 1.398 1.262 ( 1.933 1.219 -1.069) 2.523 1.304 ( -0.551 -0.899 0.388) 1.124 1.304 ( 0.361 -0.875 0.388) 1.023 1.304 ( -0.361 0.875 0.388) 1.023 1.304 ( 0.551 0.899 0.388) 1.124 1.338 ( -1.654 -0.841 0.013) 1.855 1.338 ( -0.596 -0.334 0.013) 0.683 1.338 ( 0.596 0.334 0.013) 0.683 1.338 ( 1.654 0.841 0.013) 1.855 1.386 ( -1.101 -0.330 0.508) 1.257 1.386 ( -1.097 0.326 0.508) 1.252 1.386 ( 1.097 -0.326 0.508) 1.252 1.386 ( 1.101 0.330 0.508) 1.257 1.414 ( -1.063 -1.380 1.978) 2.636 1.414 ( 0.046 -1.273 1.978) 2.353 1.414 ( -0.046 1.273 1.978) 2.353 1.414 ( 1.063 1.380 1.978) 2.636 1.499 ( -1.189 -1.208 -0.307) 1.722 1.499 ( 0.148 -1.054 -0.307) 1.108 1.499 ( -0.148 1.054 -0.307) 1.108 1.499 ( 1.189 1.208 -0.307) 1.722 1.546 ( -0.808 -0.626 0.111) 1.028 1.546 ( 0.584 -0.560 0.111) 0.816 1.546 ( -0.584 0.560 0.111) 0.816 1.546 ( 0.808 0.626 0.111) 1.028 1.816 ( -10.145 -9.493 4.313) 14.548 1.816 ( 10.131 -9.489 4.313) 14.536 1.816 ( -10.131 9.489 4.313) 14.536 1.816 ( 10.145 9.493 4.313) 14.548 2.104 ( -4.542 -4.399 -6.140) 8.814 2.104 ( 4.483 -4.384 -6.140) 8.776 2.104 ( -4.483 4.384 -6.140) 8.776 2.104 ( 4.542 4.399 -6.140) 8.814 2.183 ( -0.902 -0.882 0.100) 1.266 2.183 ( 0.430 -0.788 0.100) 0.903 2.183 ( -0.430 0.788 0.100) 0.903 2.183 ( 0.902 0.882 0.100) 1.266 2.250 ( -0.553 -0.906 1.251) 1.641 2.250 ( -0.143 -0.866 1.251) 1.528 2.250 ( 0.143 0.866 1.251) 1.528 2.250 ( 0.553 0.906 1.251) 1.641 2.282 ( -1.404 -1.382 0.470) 2.025 2.282 ( 0.710 -1.242 0.470) 1.506 2.282 ( -0.710 1.242 0.470) 1.506 2.282 ( 1.404 1.382 0.470) 2.025 2.313 ( -0.877 -1.960 -0.926) 2.339 2.313 ( 0.425 -1.922 -0.926) 2.175 2.313 ( -0.425 1.922 -0.926) 2.175 2.313 ( 0.877 1.960 -0.926) 2.339 2.354 ( -1.077 -0.950 -1.064) 1.788 2.354 ( -0.278 -0.795 -1.064) 1.358 2.354 ( 0.278 0.795 -1.064) 1.358 2.354 ( 1.077 0.950 -1.064) 1.788 2.547 ( -0.690 -1.050 -1.058) 1.642 2.547 ( 0.656 -1.044 -1.058) 1.625 2.547 ( -0.656 1.044 -1.058) 1.625 2.547 ( 0.690 1.050 -1.058) 1.642 2.674 ( -0.652 -0.203 2.634) 2.721 2.674 ( -0.510 -0.013 2.634) 2.683 2.674 ( 0.510 0.013 2.634) 2.683 2.674 ( 0.652 0.203 2.634) 2.721 2.700 ( -0.962 -0.962 1.548) 2.061 2.700 ( -0.134 -0.836 1.548) 1.764 2.700 ( 0.134 0.836 1.548) 1.764 2.700 ( 0.962 0.962 1.548) 2.061 2.762 ( -1.460 -1.429 0.915) 2.238 2.762 ( 1.279 -1.385 0.915) 2.095 2.762 ( -1.279 1.385 0.915) 2.095 2.762 ( 1.460 1.429 0.915) 2.238 2.809 ( -1.269 -1.141 -1.399) 2.206 2.809 ( 1.055 -1.086 -1.399) 2.061 2.809 ( -1.055 1.086 -1.399) 2.061 2.809 ( 1.269 1.141 -1.399) 2.206 2.910 ( -0.610 -0.883 0.495) 1.182 2.910 ( 0.607 -0.883 0.495) 1.181 2.910 ( -0.607 0.883 0.495) 1.181 2.910 ( 0.610 0.883 0.495) 1.182 2.936 ( -0.610 -0.362 -0.452) 0.841 2.936 ( 0.499 -0.316 -0.452) 0.744 2.936 ( -0.499 0.316 -0.452) 0.744 2.936 ( 0.610 0.362 -0.452) 0.841 2.955 ( -0.440 -1.194 -0.503) 1.369 2.955 ( 0.435 -1.194 -0.503) 1.367 2.955 ( -0.435 1.194 -0.503) 1.367 2.955 ( 0.440 1.194 -0.503) 1.369 2.980 ( -0.495 -1.369 0.727) 1.627 2.980 ( 0.319 -1.356 0.727) 1.571 2.980 ( -0.319 1.356 0.727) 1.571 2.980 ( 0.495 1.369 0.727) 1.627 3.031 ( -0.911 -0.510 -0.968) 1.423 3.031 ( -0.545 -0.357 -0.968) 1.166 3.031 ( 0.545 0.357 -0.968) 1.166 3.031 ( 0.911 0.510 -0.968) 1.423 3.089 ( -2.343 -2.253 1.446) 3.558 3.089 ( 1.789 -2.122 1.446) 3.130 3.089 ( -1.789 2.122 1.446) 3.130 3.089 ( 2.343 2.253 1.446) 3.558 3.256 ( -1.502 -1.607 -1.079) 2.450 3.256 ( 1.481 -1.602 -1.079) 2.434 3.256 ( -1.481 1.602 -1.079) 2.434 3.256 ( 1.502 1.607 -1.079) 2.450 3.414 ( -2.130 -1.952 -1.127) 3.101 3.414 ( 1.482 -1.796 -1.127) 2.587 3.414 ( -1.482 1.796 -1.127) 2.587 3.414 ( 2.130 1.952 -1.127) 3.101 3.738 ( -2.406 -2.779 5.453) 6.576 3.738 ( 2.304 -2.758 5.453) 6.530 3.738 ( -2.304 2.758 5.453) 6.530 3.738 ( 2.406 2.779 5.453) 6.576 4.038 ( -3.266 -3.445 -4.416) 6.484 4.038 ( 3.129 -3.413 -4.416) 6.398 4.038 ( -3.129 3.413 -4.416) 6.398 4.038 ( 3.266 3.445 -4.416) 6.484 4.510 ( -0.585 -1.417 -1.946) 2.478 4.510 ( -0.443 -1.404 -1.946) 2.441 4.510 ( 0.443 1.404 -1.946) 2.441 4.510 ( 0.585 1.417 -1.946) 2.478 4.634 ( -0.456 -1.004 1.281) 1.690 4.634 ( -0.409 -0.999 1.281) 1.675 4.634 ( 0.409 0.999 1.281) 1.675 4.634 ( 0.456 1.004 1.281) 1.690 5.119 ( -2.463 -2.606 2.704) 4.491 5.119 ( 2.325 -2.574 2.704) 4.398 5.119 ( -2.325 2.574 2.704) 4.398 5.119 ( 2.463 2.606 2.704) 4.491 5.219 ( -0.285 -0.285 -0.806) 0.901 5.219 ( 0.284 -0.285 -0.806) 0.901 5.219 ( -0.284 0.285 -0.806) 0.901 5.219 ( 0.285 0.285 -0.806) 0.901 5.256 ( -1.886 -1.912 1.637) 3.145 5.256 ( 1.835 -1.900 1.637) 3.107 5.256 ( -1.835 1.900 1.637) 3.107 5.256 ( 1.886 1.912 1.637) 3.145 5.472 ( -2.873 -2.974 -3.874) 5.666 5.472 ( 2.172 -2.822 -3.874) 5.262 5.472 ( -2.172 2.822 -3.874) 5.262 5.472 ( 2.873 2.974 -3.874) 5.666 5.793 ( -1.915 -1.969 2.827) 3.941 5.793 ( 1.881 -1.961 2.827) 3.921 5.793 ( -1.881 1.961 2.827) 3.921 5.793 ( 1.915 1.969 2.827) 3.941 5.929 ( -1.605 -1.717 -1.033) 2.568 5.929 ( 1.564 -1.708 -1.033) 2.536 5.929 ( -1.564 1.708 -1.033) 2.536 5.929 ( 1.605 1.717 -1.033) 2.568 5.987 ( -0.446 -0.663 -0.262) 0.841 5.987 ( -0.137 -0.628 -0.262) 0.694 5.987 ( 0.137 0.628 -0.262) 0.694 5.987 ( 0.446 0.663 -0.262) 0.841 6.019 ( -0.400 -0.494 -0.181) 0.661 6.019 ( -0.011 -0.452 -0.181) 0.487 6.019 ( 0.011 0.452 -0.181) 0.487 6.019 ( 0.400 0.494 -0.181) 0.661 6.158 ( -0.470 -0.470 0.005) 0.665 6.158 ( 0.468 -0.470 0.005) 0.663 6.158 ( -0.468 0.470 0.005) 0.663 6.158 ( 0.470 0.470 0.005) 0.665 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 0.000 0.000) 0.000 0.633 ( 0.000 0.000 0.000) 0.000 0.633 ( 0.000 0.000 0.000) 0.000 0.633 ( 0.000 0.000 0.000) 0.000 0.721 ( -0.000 -0.000 -0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.130 ( -0.000 -0.000 -0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.241 ( -0.000 -0.000 -0.000) 0.000 1.241 ( -0.000 -0.000 -0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.984 ( -0.000 -0.000 -0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.281 ( -0.000 -0.000 -0.000) 0.000 2.281 ( -0.000 -0.000 -0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.290 ( -0.000 -0.000 -0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.290 ( -0.000 -0.000 -0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.291 ( -0.000 -0.000 -0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.938 ( -0.000 -0.000 -0.000) 0.000 2.938 ( -0.000 -0.000 -0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.107 ( -0.000 -0.000 -0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 5.154 ( -0.000 -0.000 -0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.420 ( -0.000 -0.000 -0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.829 ( -0.000 -0.000 -0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.158 ( 0.000 0.000 0.000) 0.000 6.158 ( 0.000 0.000 0.000) 0.000 6.158 ( 0.000 0.000 0.000) 0.000 6.158 ( 0.000 0.000 0.000) 0.000 =================== 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 3/13824 10.0 24.292 24.292 24.292 0.000 0.000 0.000 3/13824 20.0 6.557 6.557 6.557 0.000 0.000 0.000 3/13824 30.0 3.437 3.437 3.437 0.000 0.000 0.000 3/13824 40.0 2.271 2.271 2.271 0.000 0.000 0.000 3/13824 50.0 1.693 1.693 1.693 0.000 0.000 0.000 3/13824 60.0 1.355 1.355 1.355 0.000 0.000 0.000 3/13824 70.0 1.133 1.133 1.133 0.000 0.000 0.000 3/13824 80.0 0.976 0.976 0.976 0.000 0.000 0.000 3/13824 90.0 0.859 0.859 0.859 0.000 0.000 0.000 3/13824 100.0 0.768 0.768 0.768 0.000 0.000 0.000 3/13824 110.0 0.695 0.695 0.695 0.000 0.000 0.000 3/13824 120.0 0.635 0.635 0.635 0.000 0.000 0.000 3/13824 130.0 0.584 0.584 0.584 0.000 0.000 0.000 3/13824 140.0 0.542 0.542 0.542 0.000 0.000 0.000 3/13824 150.0 0.505 0.505 0.505 0.000 0.000 0.000 3/13824 160.0 0.473 0.473 0.473 0.000 0.000 0.000 3/13824 170.0 0.444 0.444 0.444 0.000 0.000 0.000 3/13824 180.0 0.419 0.419 0.419 0.000 0.000 0.000 3/13824 190.0 0.397 0.397 0.397 0.000 0.000 0.000 3/13824 200.0 0.377 0.377 0.377 0.000 0.000 0.000 3/13824 210.0 0.359 0.359 0.359 0.000 0.000 0.000 3/13824 220.0 0.343 0.343 0.343 0.000 0.000 0.000 3/13824 230.0 0.328 0.328 0.328 0.000 0.000 0.000 3/13824 240.0 0.314 0.314 0.314 0.000 0.000 0.000 3/13824 250.0 0.301 0.301 0.301 0.000 0.000 0.000 3/13824 260.0 0.290 0.290 0.290 0.000 0.000 0.000 3/13824 270.0 0.279 0.279 0.279 0.000 0.000 0.000 3/13824 280.0 0.269 0.269 0.269 0.000 0.000 0.000 3/13824 290.0 0.260 0.260 0.260 0.000 0.000 0.000 3/13824 300.0 0.251 0.251 0.251 0.000 0.000 0.000 3/13824 310.0 0.243 0.243 0.243 0.000 0.000 0.000 3/13824 320.0 0.235 0.235 0.235 0.000 0.000 0.000 3/13824 330.0 0.228 0.228 0.228 0.000 0.000 0.000 3/13824 340.0 0.221 0.221 0.221 0.000 0.000 0.000 3/13824 350.0 0.215 0.215 0.215 0.000 0.000 0.000 3/13824 360.0 0.209 0.209 0.209 0.000 0.000 0.000 3/13824 370.0 0.203 0.203 0.203 0.000 0.000 0.000 3/13824 380.0 0.198 0.198 0.198 0.000 0.000 0.000 3/13824 390.0 0.193 0.193 0.193 0.000 0.000 0.000 3/13824 400.0 0.188 0.188 0.188 0.000 0.000 0.000 3/13824 410.0 0.184 0.184 0.184 0.000 0.000 0.000 3/13824 420.0 0.179 0.179 0.179 0.000 0.000 0.000 3/13824 430.0 0.175 0.175 0.175 0.000 0.000 0.000 3/13824 440.0 0.171 0.171 0.171 0.000 0.000 0.000 3/13824 450.0 0.167 0.167 0.167 0.000 0.000 0.000 3/13824 460.0 0.164 0.164 0.164 0.000 0.000 0.000 3/13824 470.0 0.160 0.160 0.160 0.000 0.000 0.000 3/13824 480.0 0.157 0.157 0.157 0.000 0.000 0.000 3/13824 490.0 0.154 0.154 0.154 0.000 0.000 0.000 3/13824 500.0 0.151 0.151 0.151 0.000 0.000 0.000 3/13824 510.0 0.148 0.148 0.148 0.000 0.000 0.000 3/13824 520.0 0.145 0.145 0.145 0.000 0.000 0.000 3/13824 530.0 0.142 0.142 0.142 0.000 0.000 0.000 3/13824 540.0 0.139 0.139 0.139 0.000 0.000 0.000 3/13824 550.0 0.137 0.137 0.137 0.000 0.000 0.000 3/13824 560.0 0.134 0.134 0.134 0.000 0.000 0.000 3/13824 570.0 0.132 0.132 0.132 0.000 0.000 0.000 3/13824 580.0 0.130 0.130 0.130 0.000 0.000 0.000 3/13824 590.0 0.128 0.128 0.128 0.000 0.000 0.000 3/13824 600.0 0.125 0.125 0.125 0.000 0.000 0.000 3/13824 610.0 0.123 0.123 0.123 0.000 0.000 0.000 3/13824 620.0 0.121 0.121 0.121 0.000 0.000 0.000 3/13824 630.0 0.119 0.119 0.119 0.000 0.000 0.000 3/13824 640.0 0.118 0.118 0.118 0.000 0.000 0.000 3/13824 650.0 0.116 0.116 0.116 0.000 0.000 0.000 3/13824 660.0 0.114 0.114 0.114 0.000 0.000 0.000 3/13824 670.0 0.112 0.112 0.112 0.000 0.000 0.000 3/13824 680.0 0.111 0.111 0.111 0.000 0.000 0.000 3/13824 690.0 0.109 0.109 0.109 0.000 0.000 0.000 3/13824 700.0 0.108 0.108 0.108 0.000 0.000 0.000 3/13824 710.0 0.106 0.106 0.106 0.000 0.000 0.000 3/13824 720.0 0.105 0.105 0.105 0.000 0.000 0.000 3/13824 730.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13824 740.0 0.102 0.102 0.102 0.000 0.000 0.000 3/13824 750.0 0.100 0.100 0.100 0.000 0.000 0.000 3/13824 760.0 0.099 0.099 0.099 0.000 0.000 0.000 3/13824 770.0 0.098 0.098 0.098 0.000 0.000 0.000 3/13824 780.0 0.097 0.097 0.097 0.000 0.000 0.000 3/13824 790.0 0.095 0.095 0.095 0.000 0.000 0.000 3/13824 800.0 0.094 0.094 0.094 0.000 0.000 0.000 3/13824 810.0 0.093 0.093 0.093 0.000 0.000 0.000 3/13824 820.0 0.092 0.092 0.092 0.000 0.000 0.000 3/13824 830.0 0.091 0.091 0.091 0.000 0.000 0.000 3/13824 840.0 0.090 0.090 0.090 0.000 0.000 0.000 3/13824 850.0 0.089 0.089 0.089 0.000 0.000 0.000 3/13824 860.0 0.088 0.088 0.088 0.000 0.000 0.000 3/13824 870.0 0.087 0.087 0.087 0.000 0.000 0.000 3/13824 880.0 0.086 0.086 0.086 0.000 0.000 0.000 3/13824 890.0 0.085 0.085 0.085 0.000 0.000 0.000 3/13824 900.0 0.084 0.084 0.084 0.000 0.000 0.000 3/13824 910.0 0.083 0.083 0.083 0.000 0.000 0.000 3/13824 920.0 0.082 0.082 0.082 0.000 0.000 0.000 3/13824 930.0 0.081 0.081 0.081 0.000 0.000 0.000 3/13824 940.0 0.080 0.080 0.080 0.000 0.000 0.000 3/13824 950.0 0.079 0.079 0.079 0.000 0.000 0.000 3/13824 960.0 0.078 0.078 0.078 0.000 0.000 0.000 3/13824 970.0 0.078 0.078 0.078 0.000 0.000 0.000 3/13824 980.0 0.077 0.077 0.077 0.000 0.000 0.000 3/13824 990.0 0.076 0.076 0.076 0.000 0.000 0.000 3/13824 1000.0 0.075 0.075 0.075 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:53:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|