----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:49:49]------------------------- Compiled with OpenMP support (max 32 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 12.644592879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.644592879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.644592879999999 Atomic positions (fractional): *1 As 0.94531085173415 0.94531085173415 0.94531085173415 74.922 2 As 0.55468914826585 0.05468914826585 0.44531085173415 74.922 3 As 0.44531085173415 0.55468914826585 0.05468914826585 74.922 4 As 0.05468914826585 0.44531085173415 0.55468914826585 74.922 5 As 0.05468914826585 0.05468914826585 0.05468914826585 74.922 6 As 0.44531085173415 0.94531085173415 0.55468914826585 74.922 7 As 0.55468914826585 0.44531085173415 0.94531085173415 74.922 8 As 0.94531085173415 0.55468914826585 0.44531085173415 74.922 *9 As 0.60411971681258 0.60411971681258 0.60411971681258 74.922 10 As 0.89588028318742 0.39588028318742 0.10411971681258 74.922 11 As 0.10411971681258 0.89588028318742 0.39588028318742 74.922 12 As 0.39588028318742 0.10411971681258 0.89588028318742 74.922 13 As 0.39588028318742 0.39588028318742 0.39588028318742 74.922 14 As 0.10411971681258 0.60411971681258 0.89588028318742 74.922 15 As 0.89588028318742 0.10411971681258 0.60411971681258 74.922 16 As 0.60411971681258 0.89588028318742 0.10411971681258 74.922 *17 Br 0.69120871080673 0.93542579501598 0.76050741334262 79.904 18 Br 0.76050741334262 0.69120871080673 0.93542579501598 79.904 19 Br 0.93542579501598 0.76050741334262 0.69120871080673 79.904 20 Br 0.56457420498402 0.23949258665738 0.19120871080673 79.904 21 Br 0.26050741334262 0.80879128919327 0.06457420498402 79.904 22 Br 0.06457420498402 0.26050741334262 0.80879128919327 79.904 23 Br 0.73949258665738 0.30879128919327 0.43542579501598 79.904 24 Br 0.23949258665738 0.19120871080673 0.56457420498402 79.904 25 Br 0.43542579501598 0.73949258665738 0.30879128919327 79.904 26 Br 0.19120871080673 0.56457420498402 0.23949258665738 79.904 27 Br 0.30879128919327 0.43542579501598 0.73949258665738 79.904 28 Br 0.80879128919327 0.06457420498402 0.26050741334262 79.904 29 Br 0.30879128919327 0.06457420498402 0.23949258665738 79.904 30 Br 0.23949258665738 0.30879128919327 0.06457420498402 79.904 31 Br 0.06457420498402 0.23949258665738 0.30879128919327 79.904 32 Br 0.43542579501598 0.76050741334262 0.80879128919327 79.904 33 Br 0.73949258665738 0.19120871080673 0.93542579501598 79.904 34 Br 0.93542579501598 0.73949258665738 0.19120871080673 79.904 35 Br 0.26050741334262 0.69120871080673 0.56457420498402 79.904 36 Br 0.76050741334262 0.80879128919327 0.43542579501598 79.904 37 Br 0.56457420498402 0.26050741334262 0.69120871080673 79.904 38 Br 0.80879128919327 0.43542579501598 0.76050741334262 79.904 39 Br 0.69120871080673 0.56457420498402 0.26050741334262 79.904 40 Br 0.19120871080673 0.93542579501598 0.73949258665738 79.904 *41 Hg 0.52732293701614 0.49671091487151 0.75336965240503 200.590 42 Hg 0.75336965240503 0.52732293701614 0.49671091487151 200.590 43 Hg 0.49671091487151 0.75336965240503 0.52732293701614 200.590 44 Hg 0.00328908512849 0.24663034759497 0.02732293701614 200.590 45 Hg 0.25336965240503 0.97267706298386 0.50328908512849 200.590 46 Hg 0.50328908512849 0.25336965240503 0.97267706298386 200.590 47 Hg 0.74663034759497 0.47267706298386 0.99671091487151 200.590 48 Hg 0.24663034759497 0.02732293701614 0.00328908512849 200.590 49 Hg 0.99671091487151 0.74663034759497 0.47267706298386 200.590 50 Hg 0.02732293701614 0.00328908512849 0.24663034759497 200.590 51 Hg 0.47267706298386 0.99671091487151 0.74663034759497 200.590 52 Hg 0.97267706298386 0.50328908512849 0.25336965240503 200.590 53 Hg 0.47267706298386 0.50328908512849 0.24663034759497 200.590 54 Hg 0.24663034759497 0.47267706298386 0.50328908512849 200.590 55 Hg 0.50328908512849 0.24663034759497 0.47267706298386 200.590 56 Hg 0.99671091487151 0.75336965240503 0.97267706298386 200.590 57 Hg 0.74663034759497 0.02732293701614 0.49671091487151 200.590 58 Hg 0.49671091487151 0.74663034759497 0.02732293701614 200.590 59 Hg 0.25336965240503 0.52732293701614 0.00328908512849 200.590 60 Hg 0.75336965240503 0.97267706298386 0.99671091487151 200.590 61 Hg 0.00328908512849 0.25336965240503 0.52732293701614 200.590 62 Hg 0.97267706298386 0.99671091487151 0.75336965240503 200.590 63 Hg 0.52732293701614 0.00328908512849 0.25336965240503 200.590 64 Hg 0.02732293701614 0.49671091487151 0.74663034759497 200.590 *65 Hg 0.71983106923528 0.71983106923528 0.71983106923528 200.590 66 Hg 0.78016893076472 0.28016893076472 0.21983106923528 200.590 67 Hg 0.21983106923528 0.78016893076472 0.28016893076472 200.590 68 Hg 0.28016893076472 0.21983106923528 0.78016893076472 200.590 69 Hg 0.28016893076472 0.28016893076472 0.28016893076472 200.590 70 Hg 0.21983106923528 0.71983106923528 0.78016893076472 200.590 71 Hg 0.78016893076472 0.21983106923528 0.71983106923528 200.590 72 Hg 0.71983106923528 0.78016893076472 0.21983106923528 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.644592879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.644592879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.644592879999999 Atomic positions (fractional): *1 As 0.94531085173415 0.94531085173415 0.94531085173415 74.922 > 1 2 As 0.55468914826585 0.05468914826585 0.44531085173415 74.922 > 2 3 As 0.44531085173415 0.55468914826585 0.05468914826585 74.922 > 3 4 As 0.05468914826585 0.44531085173415 0.55468914826585 74.922 > 4 5 As 0.05468914826585 0.05468914826585 0.05468914826585 74.922 > 5 6 As 0.44531085173415 0.94531085173415 0.55468914826585 74.922 > 6 7 As 0.55468914826585 0.44531085173415 0.94531085173415 74.922 > 7 8 As 0.94531085173415 0.55468914826585 0.44531085173415 74.922 > 8 *9 As 0.60411971681258 0.60411971681258 0.60411971681258 74.922 > 9 10 As 0.89588028318742 0.39588028318742 0.10411971681258 74.922 > 10 11 As 0.10411971681258 0.89588028318742 0.39588028318742 74.922 > 11 12 As 0.39588028318742 0.10411971681258 0.89588028318742 74.922 > 12 13 As 0.39588028318742 0.39588028318742 0.39588028318742 74.922 > 13 14 As 0.10411971681258 0.60411971681258 0.89588028318742 74.922 > 14 15 As 0.89588028318742 0.10411971681258 0.60411971681258 74.922 > 15 16 As 0.60411971681258 0.89588028318742 0.10411971681258 74.922 > 16 *17 Br 0.69120871080673 0.93542579501598 0.76050741334262 79.904 > 17 18 Br 0.76050741334262 0.69120871080673 0.93542579501598 79.904 > 18 19 Br 0.93542579501598 0.76050741334262 0.69120871080673 79.904 > 19 20 Br 0.56457420498402 0.23949258665738 0.19120871080673 79.904 > 20 21 Br 0.26050741334262 0.80879128919327 0.06457420498402 79.904 > 21 22 Br 0.06457420498402 0.26050741334262 0.80879128919327 79.904 > 22 23 Br 0.73949258665738 0.30879128919327 0.43542579501598 79.904 > 23 24 Br 0.23949258665738 0.19120871080673 0.56457420498402 79.904 > 24 25 Br 0.43542579501598 0.73949258665738 0.30879128919327 79.904 > 25 26 Br 0.19120871080673 0.56457420498402 0.23949258665738 79.904 > 26 27 Br 0.30879128919327 0.43542579501598 0.73949258665738 79.904 > 27 28 Br 0.80879128919327 0.06457420498402 0.26050741334262 79.904 > 28 29 Br 0.30879128919327 0.06457420498402 0.23949258665738 79.904 > 29 30 Br 0.23949258665738 0.30879128919327 0.06457420498402 79.904 > 30 31 Br 0.06457420498402 0.23949258665738 0.30879128919327 79.904 > 31 32 Br 0.43542579501598 0.76050741334262 0.80879128919327 79.904 > 32 33 Br 0.73949258665738 0.19120871080673 0.93542579501598 79.904 > 33 34 Br 0.93542579501598 0.73949258665738 0.19120871080673 79.904 > 34 35 Br 0.26050741334262 0.69120871080673 0.56457420498402 79.904 > 35 36 Br 0.76050741334262 0.80879128919327 0.43542579501598 79.904 > 36 37 Br 0.56457420498402 0.26050741334262 0.69120871080673 79.904 > 37 38 Br 0.80879128919327 0.43542579501598 0.76050741334262 79.904 > 38 39 Br 0.69120871080673 0.56457420498402 0.26050741334262 79.904 > 39 40 Br 0.19120871080673 0.93542579501598 0.73949258665738 79.904 > 40 *41 Hg 0.52732293701614 0.49671091487151 0.75336965240503 200.590 > 41 42 Hg 0.75336965240503 0.52732293701614 0.49671091487151 200.590 > 42 43 Hg 0.49671091487151 0.75336965240503 0.52732293701614 200.590 > 43 44 Hg 0.00328908512849 0.24663034759497 0.02732293701614 200.590 > 44 45 Hg 0.25336965240503 0.97267706298386 0.50328908512849 200.590 > 45 46 Hg 0.50328908512849 0.25336965240503 0.97267706298386 200.590 > 46 47 Hg 0.74663034759497 0.47267706298386 0.99671091487151 200.590 > 47 48 Hg 0.24663034759497 0.02732293701614 0.00328908512849 200.590 > 48 49 Hg 0.99671091487151 0.74663034759497 0.47267706298386 200.590 > 49 50 Hg 0.02732293701614 0.00328908512849 0.24663034759497 200.590 > 50 51 Hg 0.47267706298386 0.99671091487151 0.74663034759497 200.590 > 51 52 Hg 0.97267706298386 0.50328908512849 0.25336965240503 200.590 > 52 53 Hg 0.47267706298386 0.50328908512849 0.24663034759497 200.590 > 53 54 Hg 0.24663034759497 0.47267706298386 0.50328908512849 200.590 > 54 55 Hg 0.50328908512849 0.24663034759497 0.47267706298386 200.590 > 55 56 Hg 0.99671091487151 0.75336965240503 0.97267706298386 200.590 > 56 57 Hg 0.74663034759497 0.02732293701614 0.49671091487151 200.590 > 57 58 Hg 0.49671091487151 0.74663034759497 0.02732293701614 200.590 > 58 59 Hg 0.25336965240503 0.52732293701614 0.00328908512849 200.590 > 59 60 Hg 0.75336965240503 0.97267706298386 0.99671091487151 200.590 > 60 61 Hg 0.00328908512849 0.25336965240503 0.52732293701614 200.590 > 61 62 Hg 0.97267706298386 0.99671091487151 0.75336965240503 200.590 > 62 63 Hg 0.52732293701614 0.00328908512849 0.25336965240503 200.590 > 63 64 Hg 0.02732293701614 0.49671091487151 0.74663034759497 200.590 > 64 *65 Hg 0.71983106923528 0.71983106923528 0.71983106923528 200.590 > 65 66 Hg 0.78016893076472 0.28016893076472 0.21983106923528 200.590 > 66 67 Hg 0.21983106923528 0.78016893076472 0.28016893076472 200.590 > 67 68 Hg 0.28016893076472 0.21983106923528 0.78016893076472 200.590 > 68 69 Hg 0.28016893076472 0.28016893076472 0.28016893076472 200.590 > 69 70 Hg 0.21983106923528 0.71983106923528 0.78016893076472 200.590 > 70 71 Hg 0.78016893076472 0.21983106923528 0.71983106923528 200.590 > 71 72 Hg 0.71983106923528 0.78016893076472 0.21983106923528 200.590 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.644592879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.644592879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.644592879999999 Atomic positions (fractional): *1 As 0.94531085173415 0.94531085173415 0.94531085173415 74.922 > 1 2 As 0.55468914826585 0.05468914826585 0.44531085173415 74.922 > 2 3 As 0.44531085173415 0.55468914826585 0.05468914826585 74.922 > 3 4 As 0.05468914826585 0.44531085173415 0.55468914826585 74.922 > 4 5 As 0.05468914826585 0.05468914826585 0.05468914826585 74.922 > 5 6 As 0.44531085173415 0.94531085173415 0.55468914826585 74.922 > 6 7 As 0.55468914826585 0.44531085173415 0.94531085173415 74.922 > 7 8 As 0.94531085173415 0.55468914826585 0.44531085173415 74.922 > 8 *9 As 0.60411971681258 0.60411971681258 0.60411971681258 74.922 > 9 10 As 0.89588028318742 0.39588028318742 0.10411971681258 74.922 > 10 11 As 0.10411971681258 0.89588028318742 0.39588028318742 74.922 > 11 12 As 0.39588028318742 0.10411971681258 0.89588028318742 74.922 > 12 13 As 0.39588028318742 0.39588028318742 0.39588028318742 74.922 > 13 14 As 0.10411971681258 0.60411971681258 0.89588028318742 74.922 > 14 15 As 0.89588028318742 0.10411971681258 0.60411971681258 74.922 > 15 16 As 0.60411971681258 0.89588028318742 0.10411971681258 74.922 > 16 *17 Br 0.69120871080673 0.93542579501598 0.76050741334262 79.904 > 17 18 Br 0.76050741334262 0.69120871080673 0.93542579501598 79.904 > 18 19 Br 0.93542579501598 0.76050741334262 0.69120871080673 79.904 > 19 20 Br 0.56457420498402 0.23949258665738 0.19120871080673 79.904 > 20 21 Br 0.26050741334262 0.80879128919327 0.06457420498402 79.904 > 21 22 Br 0.06457420498402 0.26050741334262 0.80879128919327 79.904 > 22 23 Br 0.73949258665738 0.30879128919327 0.43542579501598 79.904 > 23 24 Br 0.23949258665738 0.19120871080673 0.56457420498402 79.904 > 24 25 Br 0.43542579501598 0.73949258665738 0.30879128919327 79.904 > 25 26 Br 0.19120871080673 0.56457420498402 0.23949258665738 79.904 > 26 27 Br 0.30879128919327 0.43542579501598 0.73949258665738 79.904 > 27 28 Br 0.80879128919327 0.06457420498402 0.26050741334262 79.904 > 28 29 Br 0.30879128919327 0.06457420498402 0.23949258665738 79.904 > 29 30 Br 0.23949258665738 0.30879128919327 0.06457420498402 79.904 > 30 31 Br 0.06457420498402 0.23949258665738 0.30879128919327 79.904 > 31 32 Br 0.43542579501598 0.76050741334262 0.80879128919327 79.904 > 32 33 Br 0.73949258665738 0.19120871080673 0.93542579501598 79.904 > 33 34 Br 0.93542579501598 0.73949258665738 0.19120871080673 79.904 > 34 35 Br 0.26050741334262 0.69120871080673 0.56457420498402 79.904 > 35 36 Br 0.76050741334262 0.80879128919327 0.43542579501598 79.904 > 36 37 Br 0.56457420498402 0.26050741334262 0.69120871080673 79.904 > 37 38 Br 0.80879128919327 0.43542579501598 0.76050741334262 79.904 > 38 39 Br 0.69120871080673 0.56457420498402 0.26050741334262 79.904 > 39 40 Br 0.19120871080673 0.93542579501598 0.73949258665738 79.904 > 40 *41 Hg 0.52732293701614 0.49671091487151 0.75336965240503 200.590 > 41 42 Hg 0.75336965240503 0.52732293701614 0.49671091487151 200.590 > 42 43 Hg 0.49671091487151 0.75336965240503 0.52732293701614 200.590 > 43 44 Hg 0.00328908512849 0.24663034759497 0.02732293701614 200.590 > 44 45 Hg 0.25336965240503 0.97267706298386 0.50328908512849 200.590 > 45 46 Hg 0.50328908512849 0.25336965240503 0.97267706298386 200.590 > 46 47 Hg 0.74663034759497 0.47267706298386 0.99671091487151 200.590 > 47 48 Hg 0.24663034759497 0.02732293701614 0.00328908512849 200.590 > 48 49 Hg 0.99671091487151 0.74663034759497 0.47267706298386 200.590 > 49 50 Hg 0.02732293701614 0.00328908512849 0.24663034759497 200.590 > 50 51 Hg 0.47267706298386 0.99671091487151 0.74663034759497 200.590 > 51 52 Hg 0.97267706298386 0.50328908512849 0.25336965240503 200.590 > 52 53 Hg 0.47267706298386 0.50328908512849 0.24663034759497 200.590 > 53 54 Hg 0.24663034759497 0.47267706298386 0.50328908512849 200.590 > 54 55 Hg 0.50328908512849 0.24663034759497 0.47267706298386 200.590 > 55 56 Hg 0.99671091487151 0.75336965240503 0.97267706298386 200.590 > 56 57 Hg 0.74663034759497 0.02732293701614 0.49671091487151 200.590 > 57 58 Hg 0.49671091487151 0.74663034759497 0.02732293701614 200.590 > 58 59 Hg 0.25336965240503 0.52732293701614 0.00328908512849 200.590 > 59 60 Hg 0.75336965240503 0.97267706298386 0.99671091487151 200.590 > 60 61 Hg 0.00328908512849 0.25336965240503 0.52732293701614 200.590 > 61 62 Hg 0.97267706298386 0.99671091487151 0.75336965240503 200.590 > 62 63 Hg 0.52732293701614 0.00328908512849 0.25336965240503 200.590 > 63 64 Hg 0.02732293701614 0.49671091487151 0.74663034759497 200.590 > 64 *65 Hg 0.71983106923528 0.71983106923528 0.71983106923528 200.590 > 65 66 Hg 0.78016893076472 0.28016893076472 0.21983106923528 200.590 > 66 67 Hg 0.21983106923528 0.78016893076472 0.28016893076472 200.590 > 67 68 Hg 0.28016893076472 0.21983106923528 0.78016893076472 200.590 > 68 69 Hg 0.28016893076472 0.28016893076472 0.28016893076472 200.590 > 69 70 Hg 0.21983106923528 0.71983106923528 0.78016893076472 200.590 > 70 71 Hg 0.78016893076472 0.21983106923528 0.71983106923528 200.590 > 71 72 Hg 0.71983106923528 0.78016893076472 0.21983106923528 200.590 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7004983 0.0000000 0.0000000 0.0000000 9.7004983 0.0000000 0.0000000 0.0000000 9.7004983 -------------------------- Born effective charges -------------------------- 1 As -0.6755974 0.5237095 0.5629002 0.5629002 -0.6755974 0.5237095 0.5237095 0.5629002 -0.6755974 2 As -0.6755974 0.5237095 -0.5629002 0.5629002 -0.6755974 -0.5237095 -0.5237095 -0.5629002 -0.6755974 3 As -0.6755974 -0.5237095 -0.5629002 -0.5629002 -0.6755974 0.5237095 -0.5237095 0.5629002 -0.6755974 4 As -0.6755974 -0.5237095 0.5629002 -0.5629002 -0.6755974 -0.5237095 0.5237095 -0.5629002 -0.6755974 5 As -0.6755974 0.5237095 0.5629002 0.5629002 -0.6755974 0.5237095 0.5237095 0.5629002 -0.6755974 6 As -0.6755974 0.5237095 -0.5629002 0.5629002 -0.6755974 -0.5237095 -0.5237095 -0.5629002 -0.6755974 7 As -0.6755974 -0.5237095 -0.5629002 -0.5629002 -0.6755974 0.5237095 -0.5237095 0.5629002 -0.6755974 8 As -0.6755974 -0.5237095 0.5629002 -0.5629002 -0.6755974 -0.5237095 0.5237095 -0.5629002 -0.6755974 9 As -0.6959507 0.0506488 0.1537462 0.1537462 -0.6959507 0.0506488 0.0506488 0.1537462 -0.6959507 10 As -0.6959507 0.0506488 -0.1537462 0.1537462 -0.6959507 -0.0506488 -0.0506488 -0.1537462 -0.6959507 11 As -0.6959507 -0.0506488 -0.1537462 -0.1537462 -0.6959507 0.0506488 -0.0506488 0.1537462 -0.6959507 12 As -0.6959507 -0.0506488 0.1537462 -0.1537462 -0.6959507 -0.0506488 0.0506488 -0.1537462 -0.6959507 13 As -0.6959507 0.0506488 0.1537462 0.1537462 -0.6959507 0.0506488 0.0506488 0.1537462 -0.6959507 14 As -0.6959507 0.0506488 -0.1537462 0.1537462 -0.6959507 -0.0506488 -0.0506488 -0.1537462 -0.6959507 15 As -0.6959507 -0.0506488 -0.1537462 -0.1537462 -0.6959507 0.0506488 -0.0506488 0.1537462 -0.6959507 16 As -0.6959507 -0.0506488 0.1537462 -0.1537462 -0.6959507 -0.0506488 0.0506488 -0.1537462 -0.6959507 17 Br -2.5053115 0.4438000 -0.3742971 0.3407808 -2.2176739 -0.0368362 -0.4295925 -0.1789591 -1.8701405 18 Br -1.8701405 -0.4295925 -0.1789591 -0.3742971 -2.5053115 0.4438000 -0.0368362 0.3407808 -2.2176739 19 Br -2.2176739 -0.0368362 0.3407808 -0.1789591 -1.8701405 -0.4295925 0.4438000 -0.3742971 -2.5053115 20 Br -2.2176739 -0.0368362 -0.3407808 -0.1789591 -1.8701405 0.4295925 -0.4438000 0.3742971 -2.5053115 21 Br -1.8701405 0.4295925 0.1789591 0.3742971 -2.5053115 0.4438000 0.0368362 0.3407808 -2.2176739 22 Br -2.2176739 0.0368362 0.3407808 0.1789591 -1.8701405 0.4295925 0.4438000 0.3742971 -2.5053115 23 Br -1.8701405 -0.4295925 0.1789591 -0.3742971 -2.5053115 -0.4438000 0.0368362 -0.3407808 -2.2176739 24 Br -1.8701405 0.4295925 -0.1789591 0.3742971 -2.5053115 -0.4438000 -0.0368362 -0.3407808 -2.2176739 25 Br -2.2176739 0.0368362 -0.3407808 0.1789591 -1.8701405 -0.4295925 -0.4438000 -0.3742971 -2.5053115 26 Br -2.5053115 -0.4438000 0.3742971 -0.3407808 -2.2176739 -0.0368362 0.4295925 -0.1789591 -1.8701405 27 Br -2.5053115 -0.4438000 -0.3742971 -0.3407808 -2.2176739 0.0368362 -0.4295925 0.1789591 -1.8701405 28 Br -2.5053115 0.4438000 0.3742971 0.3407808 -2.2176739 0.0368362 0.4295925 0.1789591 -1.8701405 29 Br -2.5053115 0.4438000 -0.3742971 0.3407808 -2.2176739 -0.0368362 -0.4295925 -0.1789591 -1.8701405 30 Br -1.8701405 -0.4295925 -0.1789591 -0.3742971 -2.5053115 0.4438000 -0.0368362 0.3407808 -2.2176739 31 Br -2.2176739 -0.0368362 0.3407808 -0.1789591 -1.8701405 -0.4295925 0.4438000 -0.3742971 -2.5053115 32 Br -2.2176739 -0.0368362 -0.3407808 -0.1789591 -1.8701405 0.4295925 -0.4438000 0.3742971 -2.5053115 33 Br -1.8701405 0.4295925 0.1789591 0.3742971 -2.5053115 0.4438000 0.0368362 0.3407808 -2.2176739 34 Br -2.2176739 0.0368362 0.3407808 0.1789591 -1.8701405 0.4295925 0.4438000 0.3742971 -2.5053115 35 Br -1.8701405 -0.4295925 0.1789591 -0.3742971 -2.5053115 -0.4438000 0.0368362 -0.3407808 -2.2176739 36 Br -1.8701405 0.4295925 -0.1789591 0.3742971 -2.5053115 -0.4438000 -0.0368362 -0.3407808 -2.2176739 37 Br -2.2176739 0.0368362 -0.3407808 0.1789591 -1.8701405 -0.4295925 -0.4438000 -0.3742971 -2.5053115 38 Br -2.5053115 -0.4438000 0.3742971 -0.3407808 -2.2176739 -0.0368362 0.4295925 -0.1789591 -1.8701405 39 Br -2.5053115 -0.4438000 -0.3742971 -0.3407808 -2.2176739 0.0368362 -0.4295925 0.1789591 -1.8701405 40 Br -2.5053115 0.4438000 0.3742971 0.3407808 -2.2176739 0.0368362 0.4295925 0.1789591 -1.8701405 41 Hg 1.7712601 0.6244127 -0.1402018 0.7244020 1.6820781 -0.7779609 0.0739262 -0.3966357 2.3504448 42 Hg 2.3504448 0.0739262 -0.3966357 -0.1402018 1.7712601 0.6244127 -0.7779609 0.7244020 1.6820781 43 Hg 1.6820781 -0.7779609 0.7244020 -0.3966357 2.3504448 0.0739262 0.6244127 -0.1402018 1.7712601 44 Hg 1.6820781 -0.7779609 -0.7244020 -0.3966357 2.3504448 -0.0739262 -0.6244127 0.1402018 1.7712601 45 Hg 2.3504448 -0.0739262 0.3966357 0.1402018 1.7712601 0.6244127 0.7779609 0.7244020 1.6820781 46 Hg 1.6820781 0.7779609 0.7244020 0.3966357 2.3504448 -0.0739262 0.6244127 0.1402018 1.7712601 47 Hg 2.3504448 0.0739262 0.3966357 -0.1402018 1.7712601 -0.6244127 0.7779609 -0.7244020 1.6820781 48 Hg 2.3504448 -0.0739262 -0.3966357 0.1402018 1.7712601 -0.6244127 -0.7779609 -0.7244020 1.6820781 49 Hg 1.6820781 0.7779609 -0.7244020 0.3966357 2.3504448 0.0739262 -0.6244127 -0.1402018 1.7712601 50 Hg 1.7712601 -0.6244127 0.1402018 -0.7244020 1.6820781 -0.7779609 -0.0739262 -0.3966357 2.3504448 51 Hg 1.7712601 -0.6244127 -0.1402018 -0.7244020 1.6820781 0.7779609 0.0739262 0.3966357 2.3504448 52 Hg 1.7712601 0.6244127 0.1402018 0.7244020 1.6820781 0.7779609 -0.0739262 0.3966357 2.3504448 53 Hg 1.7712601 0.6244127 -0.1402018 0.7244020 1.6820781 -0.7779609 0.0739262 -0.3966357 2.3504448 54 Hg 2.3504448 0.0739262 -0.3966357 -0.1402018 1.7712601 0.6244127 -0.7779609 0.7244020 1.6820781 55 Hg 1.6820781 -0.7779609 0.7244020 -0.3966357 2.3504448 0.0739262 0.6244127 -0.1402018 1.7712601 56 Hg 1.6820781 -0.7779609 -0.7244020 -0.3966357 2.3504448 -0.0739262 -0.6244127 0.1402018 1.7712601 57 Hg 2.3504448 -0.0739262 0.3966357 0.1402018 1.7712601 0.6244127 0.7779609 0.7244020 1.6820781 58 Hg 1.6820781 0.7779609 0.7244020 0.3966357 2.3504448 -0.0739262 0.6244127 0.1402018 1.7712601 59 Hg 2.3504448 0.0739262 0.3966357 -0.1402018 1.7712601 -0.6244127 0.7779609 -0.7244020 1.6820781 60 Hg 2.3504448 -0.0739262 -0.3966357 0.1402018 1.7712601 -0.6244127 -0.7779609 -0.7244020 1.6820781 61 Hg 1.6820781 0.7779609 -0.7244020 0.3966357 2.3504448 0.0739262 -0.6244127 -0.1402018 1.7712601 62 Hg 1.7712601 -0.6244127 0.1402018 -0.7244020 1.6820781 -0.7779609 -0.0739262 -0.3966357 2.3504448 63 Hg 1.7712601 -0.6244127 -0.1402018 -0.7244020 1.6820781 0.7779609 0.0739262 0.3966357 2.3504448 64 Hg 1.7712601 0.6244127 0.1402018 0.7244020 1.6820781 0.7779609 -0.0739262 0.3966357 2.3504448 65 Hg 2.1608909 -0.0802885 0.1287354 0.1287354 2.1608909 -0.0802885 -0.0802885 0.1287354 2.1608909 66 Hg 2.1608909 -0.0802885 -0.1287354 0.1287354 2.1608909 0.0802885 0.0802885 -0.1287354 2.1608909 67 Hg 2.1608909 0.0802885 -0.1287354 -0.1287354 2.1608909 -0.0802885 0.0802885 0.1287354 2.1608909 68 Hg 2.1608909 0.0802885 0.1287354 -0.1287354 2.1608909 0.0802885 -0.0802885 -0.1287354 2.1608909 69 Hg 2.1608909 -0.0802885 0.1287354 0.1287354 2.1608909 -0.0802885 -0.0802885 0.1287354 2.1608909 70 Hg 2.1608909 -0.0802885 -0.1287354 0.1287354 2.1608909 0.0802885 0.0802885 -0.1287354 2.1608909 71 Hg 2.1608909 0.0802885 -0.1287354 -0.1287354 2.1608909 -0.0802885 0.0802885 0.1287354 2.1608909 72 Hg 2.1608909 0.0802885 0.1287354 -0.1287354 2.1608909 0.0802885 -0.0802885 -0.1287354 2.1608909 ---------------------------------------------------------------------------- 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) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 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, 14), data: (648, 32) @ (32, 14) |-- (148, 134), 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): 0.002 Solver_block: 100 / 400 - Time: 0.204 Solver_block: 200 / 400 - Time: 0.203 Solver_block: 300 / 400 - Time: 0.203 Solver_block: 400 / 400 - Time: 0.202 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.825 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 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, 14), data: (648, 32) @ (32, 14) |-- (148, 134), 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:50:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:50:04]------------------------- Compiled with OpenMP support (max 32 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 12.644592879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.644592879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.644592879999999 Atomic positions (fractional): 1 As 0.94531085173415 0.94531085173415 0.94531085173415 74.922 2 As 0.55468914826585 0.05468914826585 0.44531085173415 74.922 3 As 0.44531085173415 0.55468914826585 0.05468914826585 74.922 4 As 0.05468914826585 0.44531085173415 0.55468914826585 74.922 5 As 0.05468914826585 0.05468914826585 0.05468914826585 74.922 6 As 0.44531085173415 0.94531085173415 0.55468914826585 74.922 7 As 0.55468914826585 0.44531085173415 0.94531085173415 74.922 8 As 0.94531085173415 0.55468914826585 0.44531085173415 74.922 9 As 0.60411971681258 0.60411971681258 0.60411971681258 74.922 10 As 0.89588028318742 0.39588028318742 0.10411971681258 74.922 11 As 0.10411971681258 0.89588028318742 0.39588028318742 74.922 12 As 0.39588028318742 0.10411971681258 0.89588028318742 74.922 13 As 0.39588028318742 0.39588028318742 0.39588028318742 74.922 14 As 0.10411971681258 0.60411971681258 0.89588028318742 74.922 15 As 0.89588028318742 0.10411971681258 0.60411971681258 74.922 16 As 0.60411971681258 0.89588028318742 0.10411971681258 74.922 17 Br 0.69120871080673 0.93542579501598 0.76050741334262 79.904 18 Br 0.76050741334262 0.69120871080673 0.93542579501598 79.904 19 Br 0.93542579501598 0.76050741334262 0.69120871080673 79.904 20 Br 0.56457420498402 0.23949258665738 0.19120871080673 79.904 21 Br 0.26050741334262 0.80879128919327 0.06457420498402 79.904 22 Br 0.06457420498402 0.26050741334262 0.80879128919327 79.904 23 Br 0.73949258665738 0.30879128919327 0.43542579501598 79.904 24 Br 0.23949258665738 0.19120871080673 0.56457420498402 79.904 25 Br 0.43542579501598 0.73949258665738 0.30879128919327 79.904 26 Br 0.19120871080673 0.56457420498402 0.23949258665738 79.904 27 Br 0.30879128919327 0.43542579501598 0.73949258665738 79.904 28 Br 0.80879128919327 0.06457420498402 0.26050741334262 79.904 29 Br 0.30879128919327 0.06457420498402 0.23949258665738 79.904 30 Br 0.23949258665738 0.30879128919327 0.06457420498402 79.904 31 Br 0.06457420498402 0.23949258665738 0.30879128919327 79.904 32 Br 0.43542579501598 0.76050741334262 0.80879128919327 79.904 33 Br 0.73949258665738 0.19120871080673 0.93542579501598 79.904 34 Br 0.93542579501598 0.73949258665738 0.19120871080673 79.904 35 Br 0.26050741334262 0.69120871080673 0.56457420498402 79.904 36 Br 0.76050741334262 0.80879128919327 0.43542579501598 79.904 37 Br 0.56457420498402 0.26050741334262 0.69120871080673 79.904 38 Br 0.80879128919327 0.43542579501598 0.76050741334262 79.904 39 Br 0.69120871080673 0.56457420498402 0.26050741334262 79.904 40 Br 0.19120871080673 0.93542579501598 0.73949258665738 79.904 41 Hg 0.52732293701614 0.49671091487151 0.75336965240503 200.590 42 Hg 0.75336965240503 0.52732293701614 0.49671091487151 200.590 43 Hg 0.49671091487151 0.75336965240503 0.52732293701614 200.590 44 Hg 0.00328908512849 0.24663034759497 0.02732293701614 200.590 45 Hg 0.25336965240503 0.97267706298386 0.50328908512849 200.590 46 Hg 0.50328908512849 0.25336965240503 0.97267706298386 200.590 47 Hg 0.74663034759497 0.47267706298386 0.99671091487151 200.590 48 Hg 0.24663034759497 0.02732293701614 0.00328908512849 200.590 49 Hg 0.99671091487151 0.74663034759497 0.47267706298386 200.590 50 Hg 0.02732293701614 0.00328908512849 0.24663034759497 200.590 51 Hg 0.47267706298386 0.99671091487151 0.74663034759497 200.590 52 Hg 0.97267706298386 0.50328908512849 0.25336965240503 200.590 53 Hg 0.47267706298386 0.50328908512849 0.24663034759497 200.590 54 Hg 0.24663034759497 0.47267706298386 0.50328908512849 200.590 55 Hg 0.50328908512849 0.24663034759497 0.47267706298386 200.590 56 Hg 0.99671091487151 0.75336965240503 0.97267706298386 200.590 57 Hg 0.74663034759497 0.02732293701614 0.49671091487151 200.590 58 Hg 0.49671091487151 0.74663034759497 0.02732293701614 200.590 59 Hg 0.25336965240503 0.52732293701614 0.00328908512849 200.590 60 Hg 0.75336965240503 0.97267706298386 0.99671091487151 200.590 61 Hg 0.00328908512849 0.25336965240503 0.52732293701614 200.590 62 Hg 0.97267706298386 0.99671091487151 0.75336965240503 200.590 63 Hg 0.52732293701614 0.00328908512849 0.25336965240503 200.590 64 Hg 0.02732293701614 0.49671091487151 0.74663034759497 200.590 65 Hg 0.71983106923528 0.71983106923528 0.71983106923528 200.590 66 Hg 0.78016893076472 0.28016893076472 0.21983106923528 200.590 67 Hg 0.21983106923528 0.78016893076472 0.28016893076472 200.590 68 Hg 0.28016893076472 0.21983106923528 0.78016893076472 200.590 69 Hg 0.28016893076472 0.28016893076472 0.28016893076472 200.590 70 Hg 0.21983106923528 0.71983106923528 0.78016893076472 200.590 71 Hg 0.78016893076472 0.21983106923528 0.71983106923528 200.590 72 Hg 0.71983106923528 0.78016893076472 0.21983106923528 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.644592879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.644592879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.644592879999999 Atomic positions (fractional): 1 As 0.94531085173415 0.94531085173415 0.94531085173415 74.922 > 1 2 As 0.55468914826585 0.05468914826585 0.44531085173415 74.922 > 2 3 As 0.44531085173415 0.55468914826585 0.05468914826585 74.922 > 3 4 As 0.05468914826585 0.44531085173415 0.55468914826585 74.922 > 4 5 As 0.05468914826585 0.05468914826585 0.05468914826585 74.922 > 5 6 As 0.44531085173415 0.94531085173415 0.55468914826585 74.922 > 6 7 As 0.55468914826585 0.44531085173415 0.94531085173415 74.922 > 7 8 As 0.94531085173415 0.55468914826585 0.44531085173415 74.922 > 8 9 As 0.60411971681258 0.60411971681258 0.60411971681258 74.922 > 9 10 As 0.89588028318742 0.39588028318742 0.10411971681258 74.922 > 10 11 As 0.10411971681258 0.89588028318742 0.39588028318742 74.922 > 11 12 As 0.39588028318742 0.10411971681258 0.89588028318742 74.922 > 12 13 As 0.39588028318742 0.39588028318742 0.39588028318742 74.922 > 13 14 As 0.10411971681258 0.60411971681258 0.89588028318742 74.922 > 14 15 As 0.89588028318742 0.10411971681258 0.60411971681258 74.922 > 15 16 As 0.60411971681258 0.89588028318742 0.10411971681258 74.922 > 16 17 Br 0.69120871080673 0.93542579501598 0.76050741334262 79.904 > 17 18 Br 0.76050741334262 0.69120871080673 0.93542579501598 79.904 > 18 19 Br 0.93542579501598 0.76050741334262 0.69120871080673 79.904 > 19 20 Br 0.56457420498402 0.23949258665738 0.19120871080673 79.904 > 20 21 Br 0.26050741334262 0.80879128919327 0.06457420498402 79.904 > 21 22 Br 0.06457420498402 0.26050741334262 0.80879128919327 79.904 > 22 23 Br 0.73949258665738 0.30879128919327 0.43542579501598 79.904 > 23 24 Br 0.23949258665738 0.19120871080673 0.56457420498402 79.904 > 24 25 Br 0.43542579501598 0.73949258665738 0.30879128919327 79.904 > 25 26 Br 0.19120871080673 0.56457420498402 0.23949258665738 79.904 > 26 27 Br 0.30879128919327 0.43542579501598 0.73949258665738 79.904 > 27 28 Br 0.80879128919327 0.06457420498402 0.26050741334262 79.904 > 28 29 Br 0.30879128919327 0.06457420498402 0.23949258665738 79.904 > 29 30 Br 0.23949258665738 0.30879128919327 0.06457420498402 79.904 > 30 31 Br 0.06457420498402 0.23949258665738 0.30879128919327 79.904 > 31 32 Br 0.43542579501598 0.76050741334262 0.80879128919327 79.904 > 32 33 Br 0.73949258665738 0.19120871080673 0.93542579501598 79.904 > 33 34 Br 0.93542579501598 0.73949258665738 0.19120871080673 79.904 > 34 35 Br 0.26050741334262 0.69120871080673 0.56457420498402 79.904 > 35 36 Br 0.76050741334262 0.80879128919327 0.43542579501598 79.904 > 36 37 Br 0.56457420498402 0.26050741334262 0.69120871080673 79.904 > 37 38 Br 0.80879128919327 0.43542579501598 0.76050741334262 79.904 > 38 39 Br 0.69120871080673 0.56457420498402 0.26050741334262 79.904 > 39 40 Br 0.19120871080673 0.93542579501598 0.73949258665738 79.904 > 40 41 Hg 0.52732293701614 0.49671091487151 0.75336965240503 200.590 > 41 42 Hg 0.75336965240503 0.52732293701614 0.49671091487151 200.590 > 42 43 Hg 0.49671091487151 0.75336965240503 0.52732293701614 200.590 > 43 44 Hg 0.00328908512849 0.24663034759497 0.02732293701614 200.590 > 44 45 Hg 0.25336965240503 0.97267706298386 0.50328908512849 200.590 > 45 46 Hg 0.50328908512849 0.25336965240503 0.97267706298386 200.590 > 46 47 Hg 0.74663034759497 0.47267706298386 0.99671091487151 200.590 > 47 48 Hg 0.24663034759497 0.02732293701614 0.00328908512849 200.590 > 48 49 Hg 0.99671091487151 0.74663034759497 0.47267706298386 200.590 > 49 50 Hg 0.02732293701614 0.00328908512849 0.24663034759497 200.590 > 50 51 Hg 0.47267706298386 0.99671091487151 0.74663034759497 200.590 > 51 52 Hg 0.97267706298386 0.50328908512849 0.25336965240503 200.590 > 52 53 Hg 0.47267706298386 0.50328908512849 0.24663034759497 200.590 > 53 54 Hg 0.24663034759497 0.47267706298386 0.50328908512849 200.590 > 54 55 Hg 0.50328908512849 0.24663034759497 0.47267706298386 200.590 > 55 56 Hg 0.99671091487151 0.75336965240503 0.97267706298386 200.590 > 56 57 Hg 0.74663034759497 0.02732293701614 0.49671091487151 200.590 > 57 58 Hg 0.49671091487151 0.74663034759497 0.02732293701614 200.590 > 58 59 Hg 0.25336965240503 0.52732293701614 0.00328908512849 200.590 > 59 60 Hg 0.75336965240503 0.97267706298386 0.99671091487151 200.590 > 60 61 Hg 0.00328908512849 0.25336965240503 0.52732293701614 200.590 > 61 62 Hg 0.97267706298386 0.99671091487151 0.75336965240503 200.590 > 62 63 Hg 0.52732293701614 0.00328908512849 0.25336965240503 200.590 > 63 64 Hg 0.02732293701614 0.49671091487151 0.74663034759497 200.590 > 64 65 Hg 0.71983106923528 0.71983106923528 0.71983106923528 200.590 > 65 66 Hg 0.78016893076472 0.28016893076472 0.21983106923528 200.590 > 66 67 Hg 0.21983106923528 0.78016893076472 0.28016893076472 200.590 > 67 68 Hg 0.28016893076472 0.21983106923528 0.78016893076472 200.590 > 68 69 Hg 0.28016893076472 0.28016893076472 0.28016893076472 200.590 > 69 70 Hg 0.21983106923528 0.71983106923528 0.78016893076472 200.590 > 70 71 Hg 0.78016893076472 0.21983106923528 0.71983106923528 200.590 > 71 72 Hg 0.71983106923528 0.78016893076472 0.21983106923528 200.590 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7004983 0.0000000 0.0000000 0.0000000 9.7004983 0.0000000 0.0000000 0.0000000 9.7004983 -------------------------- Born effective charges -------------------------- 1 As -0.6755974 0.5237095 0.5629002 0.5629002 -0.6755974 0.5237095 0.5237095 0.5629002 -0.6755974 2 As -0.6755974 0.5237095 -0.5629002 0.5629002 -0.6755974 -0.5237095 -0.5237095 -0.5629002 -0.6755974 3 As -0.6755974 -0.5237095 -0.5629002 -0.5629002 -0.6755974 0.5237095 -0.5237095 0.5629002 -0.6755974 4 As -0.6755974 -0.5237095 0.5629002 -0.5629002 -0.6755974 -0.5237095 0.5237095 -0.5629002 -0.6755974 5 As -0.6755974 0.5237095 0.5629002 0.5629002 -0.6755974 0.5237095 0.5237095 0.5629002 -0.6755974 6 As -0.6755974 0.5237095 -0.5629002 0.5629002 -0.6755974 -0.5237095 -0.5237095 -0.5629002 -0.6755974 7 As -0.6755974 -0.5237095 -0.5629002 -0.5629002 -0.6755974 0.5237095 -0.5237095 0.5629002 -0.6755974 8 As -0.6755974 -0.5237095 0.5629002 -0.5629002 -0.6755974 -0.5237095 0.5237095 -0.5629002 -0.6755974 9 As -0.6959507 0.0506488 0.1537462 0.1537462 -0.6959507 0.0506488 0.0506488 0.1537462 -0.6959507 10 As -0.6959507 0.0506488 -0.1537462 0.1537462 -0.6959507 -0.0506488 -0.0506488 -0.1537462 -0.6959507 11 As -0.6959507 -0.0506488 -0.1537462 -0.1537462 -0.6959507 0.0506488 -0.0506488 0.1537462 -0.6959507 12 As -0.6959507 -0.0506488 0.1537462 -0.1537462 -0.6959507 -0.0506488 0.0506488 -0.1537462 -0.6959507 13 As -0.6959507 0.0506488 0.1537462 0.1537462 -0.6959507 0.0506488 0.0506488 0.1537462 -0.6959507 14 As -0.6959507 0.0506488 -0.1537462 0.1537462 -0.6959507 -0.0506488 -0.0506488 -0.1537462 -0.6959507 15 As -0.6959507 -0.0506488 -0.1537462 -0.1537462 -0.6959507 0.0506488 -0.0506488 0.1537462 -0.6959507 16 As -0.6959507 -0.0506488 0.1537462 -0.1537462 -0.6959507 -0.0506488 0.0506488 -0.1537462 -0.6959507 17 Br -2.5053115 0.4438000 -0.3742971 0.3407808 -2.2176739 -0.0368362 -0.4295925 -0.1789591 -1.8701405 18 Br -1.8701405 -0.4295925 -0.1789591 -0.3742971 -2.5053115 0.4438000 -0.0368362 0.3407808 -2.2176739 19 Br -2.2176739 -0.0368362 0.3407808 -0.1789591 -1.8701405 -0.4295925 0.4438000 -0.3742971 -2.5053115 20 Br -2.2176739 -0.0368362 -0.3407808 -0.1789591 -1.8701405 0.4295925 -0.4438000 0.3742971 -2.5053115 21 Br -1.8701405 0.4295925 0.1789591 0.3742971 -2.5053115 0.4438000 0.0368362 0.3407808 -2.2176739 22 Br -2.2176739 0.0368362 0.3407808 0.1789591 -1.8701405 0.4295925 0.4438000 0.3742971 -2.5053115 23 Br -1.8701405 -0.4295925 0.1789591 -0.3742971 -2.5053115 -0.4438000 0.0368362 -0.3407808 -2.2176739 24 Br -1.8701405 0.4295925 -0.1789591 0.3742971 -2.5053115 -0.4438000 -0.0368362 -0.3407808 -2.2176739 25 Br -2.2176739 0.0368362 -0.3407808 0.1789591 -1.8701405 -0.4295925 -0.4438000 -0.3742971 -2.5053115 26 Br -2.5053115 -0.4438000 0.3742971 -0.3407808 -2.2176739 -0.0368362 0.4295925 -0.1789591 -1.8701405 27 Br -2.5053115 -0.4438000 -0.3742971 -0.3407808 -2.2176739 0.0368362 -0.4295925 0.1789591 -1.8701405 28 Br -2.5053115 0.4438000 0.3742971 0.3407808 -2.2176739 0.0368362 0.4295925 0.1789591 -1.8701405 29 Br -2.5053115 0.4438000 -0.3742971 0.3407808 -2.2176739 -0.0368362 -0.4295925 -0.1789591 -1.8701405 30 Br -1.8701405 -0.4295925 -0.1789591 -0.3742971 -2.5053115 0.4438000 -0.0368362 0.3407808 -2.2176739 31 Br -2.2176739 -0.0368362 0.3407808 -0.1789591 -1.8701405 -0.4295925 0.4438000 -0.3742971 -2.5053115 32 Br -2.2176739 -0.0368362 -0.3407808 -0.1789591 -1.8701405 0.4295925 -0.4438000 0.3742971 -2.5053115 33 Br -1.8701405 0.4295925 0.1789591 0.3742971 -2.5053115 0.4438000 0.0368362 0.3407808 -2.2176739 34 Br -2.2176739 0.0368362 0.3407808 0.1789591 -1.8701405 0.4295925 0.4438000 0.3742971 -2.5053115 35 Br -1.8701405 -0.4295925 0.1789591 -0.3742971 -2.5053115 -0.4438000 0.0368362 -0.3407808 -2.2176739 36 Br -1.8701405 0.4295925 -0.1789591 0.3742971 -2.5053115 -0.4438000 -0.0368362 -0.3407808 -2.2176739 37 Br -2.2176739 0.0368362 -0.3407808 0.1789591 -1.8701405 -0.4295925 -0.4438000 -0.3742971 -2.5053115 38 Br -2.5053115 -0.4438000 0.3742971 -0.3407808 -2.2176739 -0.0368362 0.4295925 -0.1789591 -1.8701405 39 Br -2.5053115 -0.4438000 -0.3742971 -0.3407808 -2.2176739 0.0368362 -0.4295925 0.1789591 -1.8701405 40 Br -2.5053115 0.4438000 0.3742971 0.3407808 -2.2176739 0.0368362 0.4295925 0.1789591 -1.8701405 41 Hg 1.7712601 0.6244127 -0.1402018 0.7244020 1.6820781 -0.7779609 0.0739262 -0.3966357 2.3504448 42 Hg 2.3504448 0.0739262 -0.3966357 -0.1402018 1.7712601 0.6244127 -0.7779609 0.7244020 1.6820781 43 Hg 1.6820781 -0.7779609 0.7244020 -0.3966357 2.3504448 0.0739262 0.6244127 -0.1402018 1.7712601 44 Hg 1.6820781 -0.7779609 -0.7244020 -0.3966357 2.3504448 -0.0739262 -0.6244127 0.1402018 1.7712601 45 Hg 2.3504448 -0.0739262 0.3966357 0.1402018 1.7712601 0.6244127 0.7779609 0.7244020 1.6820781 46 Hg 1.6820781 0.7779609 0.7244020 0.3966357 2.3504448 -0.0739262 0.6244127 0.1402018 1.7712601 47 Hg 2.3504448 0.0739262 0.3966357 -0.1402018 1.7712601 -0.6244127 0.7779609 -0.7244020 1.6820781 48 Hg 2.3504448 -0.0739262 -0.3966357 0.1402018 1.7712601 -0.6244127 -0.7779609 -0.7244020 1.6820781 49 Hg 1.6820781 0.7779609 -0.7244020 0.3966357 2.3504448 0.0739262 -0.6244127 -0.1402018 1.7712601 50 Hg 1.7712601 -0.6244127 0.1402018 -0.7244020 1.6820781 -0.7779609 -0.0739262 -0.3966357 2.3504448 51 Hg 1.7712601 -0.6244127 -0.1402018 -0.7244020 1.6820781 0.7779609 0.0739262 0.3966357 2.3504448 52 Hg 1.7712601 0.6244127 0.1402018 0.7244020 1.6820781 0.7779609 -0.0739262 0.3966357 2.3504448 53 Hg 1.7712601 0.6244127 -0.1402018 0.7244020 1.6820781 -0.7779609 0.0739262 -0.3966357 2.3504448 54 Hg 2.3504448 0.0739262 -0.3966357 -0.1402018 1.7712601 0.6244127 -0.7779609 0.7244020 1.6820781 55 Hg 1.6820781 -0.7779609 0.7244020 -0.3966357 2.3504448 0.0739262 0.6244127 -0.1402018 1.7712601 56 Hg 1.6820781 -0.7779609 -0.7244020 -0.3966357 2.3504448 -0.0739262 -0.6244127 0.1402018 1.7712601 57 Hg 2.3504448 -0.0739262 0.3966357 0.1402018 1.7712601 0.6244127 0.7779609 0.7244020 1.6820781 58 Hg 1.6820781 0.7779609 0.7244020 0.3966357 2.3504448 -0.0739262 0.6244127 0.1402018 1.7712601 59 Hg 2.3504448 0.0739262 0.3966357 -0.1402018 1.7712601 -0.6244127 0.7779609 -0.7244020 1.6820781 60 Hg 2.3504448 -0.0739262 -0.3966357 0.1402018 1.7712601 -0.6244127 -0.7779609 -0.7244020 1.6820781 61 Hg 1.6820781 0.7779609 -0.7244020 0.3966357 2.3504448 0.0739262 -0.6244127 -0.1402018 1.7712601 62 Hg 1.7712601 -0.6244127 0.1402018 -0.7244020 1.6820781 -0.7779609 -0.0739262 -0.3966357 2.3504448 63 Hg 1.7712601 -0.6244127 -0.1402018 -0.7244020 1.6820781 0.7779609 0.0739262 0.3966357 2.3504448 64 Hg 1.7712601 0.6244127 0.1402018 0.7244020 1.6820781 0.7779609 -0.0739262 0.3966357 2.3504448 65 Hg 2.1608909 -0.0802885 0.1287354 0.1287354 2.1608909 -0.0802885 -0.0802885 0.1287354 2.1608909 66 Hg 2.1608909 -0.0802885 -0.1287354 0.1287354 2.1608909 0.0802885 0.0802885 -0.1287354 2.1608909 67 Hg 2.1608909 0.0802885 -0.1287354 -0.1287354 2.1608909 -0.0802885 0.0802885 0.1287354 2.1608909 68 Hg 2.1608909 0.0802885 0.1287354 -0.1287354 2.1608909 0.0802885 -0.0802885 -0.1287354 2.1608909 69 Hg 2.1608909 -0.0802885 0.1287354 0.1287354 2.1608909 -0.0802885 -0.0802885 0.1287354 2.1608909 70 Hg 2.1608909 -0.0802885 -0.1287354 0.1287354 2.1608909 0.0802885 0.0802885 -0.1287354 2.1608909 71 Hg 2.1608909 0.0802885 -0.1287354 -0.1287354 2.1608909 -0.0802885 0.0802885 0.1287354 2.1608909 72 Hg 2.1608909 0.0802885 0.1287354 -0.1287354 2.1608909 0.0802885 -0.0802885 -0.1287354 2.1608909 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:50:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:50:19]------------------------- Compiled with OpenMP support (max 32 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 12.644592879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.644592879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.644592879999999 Atomic positions (fractional): 1 As 0.94531085173415 0.94531085173415 0.94531085173415 74.922 2 As 0.55468914826585 0.05468914826585 0.44531085173415 74.922 3 As 0.44531085173415 0.55468914826585 0.05468914826585 74.922 4 As 0.05468914826585 0.44531085173415 0.55468914826585 74.922 5 As 0.05468914826585 0.05468914826585 0.05468914826585 74.922 6 As 0.44531085173415 0.94531085173415 0.55468914826585 74.922 7 As 0.55468914826585 0.44531085173415 0.94531085173415 74.922 8 As 0.94531085173415 0.55468914826585 0.44531085173415 74.922 9 As 0.60411971681258 0.60411971681258 0.60411971681258 74.922 10 As 0.89588028318742 0.39588028318742 0.10411971681258 74.922 11 As 0.10411971681258 0.89588028318742 0.39588028318742 74.922 12 As 0.39588028318742 0.10411971681258 0.89588028318742 74.922 13 As 0.39588028318742 0.39588028318742 0.39588028318742 74.922 14 As 0.10411971681258 0.60411971681258 0.89588028318742 74.922 15 As 0.89588028318742 0.10411971681258 0.60411971681258 74.922 16 As 0.60411971681258 0.89588028318742 0.10411971681258 74.922 17 Br 0.69120871080673 0.93542579501598 0.76050741334262 79.904 18 Br 0.76050741334262 0.69120871080673 0.93542579501598 79.904 19 Br 0.93542579501598 0.76050741334262 0.69120871080673 79.904 20 Br 0.56457420498402 0.23949258665738 0.19120871080673 79.904 21 Br 0.26050741334262 0.80879128919327 0.06457420498402 79.904 22 Br 0.06457420498402 0.26050741334262 0.80879128919327 79.904 23 Br 0.73949258665738 0.30879128919327 0.43542579501598 79.904 24 Br 0.23949258665738 0.19120871080673 0.56457420498402 79.904 25 Br 0.43542579501598 0.73949258665738 0.30879128919327 79.904 26 Br 0.19120871080673 0.56457420498402 0.23949258665738 79.904 27 Br 0.30879128919327 0.43542579501598 0.73949258665738 79.904 28 Br 0.80879128919327 0.06457420498402 0.26050741334262 79.904 29 Br 0.30879128919327 0.06457420498402 0.23949258665738 79.904 30 Br 0.23949258665738 0.30879128919327 0.06457420498402 79.904 31 Br 0.06457420498402 0.23949258665738 0.30879128919327 79.904 32 Br 0.43542579501598 0.76050741334262 0.80879128919327 79.904 33 Br 0.73949258665738 0.19120871080673 0.93542579501598 79.904 34 Br 0.93542579501598 0.73949258665738 0.19120871080673 79.904 35 Br 0.26050741334262 0.69120871080673 0.56457420498402 79.904 36 Br 0.76050741334262 0.80879128919327 0.43542579501598 79.904 37 Br 0.56457420498402 0.26050741334262 0.69120871080673 79.904 38 Br 0.80879128919327 0.43542579501598 0.76050741334262 79.904 39 Br 0.69120871080673 0.56457420498402 0.26050741334262 79.904 40 Br 0.19120871080673 0.93542579501598 0.73949258665738 79.904 41 Hg 0.52732293701614 0.49671091487151 0.75336965240503 200.590 42 Hg 0.75336965240503 0.52732293701614 0.49671091487151 200.590 43 Hg 0.49671091487151 0.75336965240503 0.52732293701614 200.590 44 Hg 0.00328908512849 0.24663034759497 0.02732293701614 200.590 45 Hg 0.25336965240503 0.97267706298386 0.50328908512849 200.590 46 Hg 0.50328908512849 0.25336965240503 0.97267706298386 200.590 47 Hg 0.74663034759497 0.47267706298386 0.99671091487151 200.590 48 Hg 0.24663034759497 0.02732293701614 0.00328908512849 200.590 49 Hg 0.99671091487151 0.74663034759497 0.47267706298386 200.590 50 Hg 0.02732293701614 0.00328908512849 0.24663034759497 200.590 51 Hg 0.47267706298386 0.99671091487151 0.74663034759497 200.590 52 Hg 0.97267706298386 0.50328908512849 0.25336965240503 200.590 53 Hg 0.47267706298386 0.50328908512849 0.24663034759497 200.590 54 Hg 0.24663034759497 0.47267706298386 0.50328908512849 200.590 55 Hg 0.50328908512849 0.24663034759497 0.47267706298386 200.590 56 Hg 0.99671091487151 0.75336965240503 0.97267706298386 200.590 57 Hg 0.74663034759497 0.02732293701614 0.49671091487151 200.590 58 Hg 0.49671091487151 0.74663034759497 0.02732293701614 200.590 59 Hg 0.25336965240503 0.52732293701614 0.00328908512849 200.590 60 Hg 0.75336965240503 0.97267706298386 0.99671091487151 200.590 61 Hg 0.00328908512849 0.25336965240503 0.52732293701614 200.590 62 Hg 0.97267706298386 0.99671091487151 0.75336965240503 200.590 63 Hg 0.52732293701614 0.00328908512849 0.25336965240503 200.590 64 Hg 0.02732293701614 0.49671091487151 0.74663034759497 200.590 65 Hg 0.71983106923528 0.71983106923528 0.71983106923528 200.590 66 Hg 0.78016893076472 0.28016893076472 0.21983106923528 200.590 67 Hg 0.21983106923528 0.78016893076472 0.28016893076472 200.590 68 Hg 0.28016893076472 0.21983106923528 0.78016893076472 200.590 69 Hg 0.28016893076472 0.28016893076472 0.28016893076472 200.590 70 Hg 0.21983106923528 0.71983106923528 0.78016893076472 200.590 71 Hg 0.78016893076472 0.21983106923528 0.71983106923528 200.590 72 Hg 0.71983106923528 0.78016893076472 0.21983106923528 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.644592879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.644592879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.644592879999999 Atomic positions (fractional): 1 As 0.94531085173415 0.94531085173415 0.94531085173415 74.922 > 1 2 As 0.55468914826585 0.05468914826585 0.44531085173415 74.922 > 2 3 As 0.44531085173415 0.55468914826585 0.05468914826585 74.922 > 3 4 As 0.05468914826585 0.44531085173415 0.55468914826585 74.922 > 4 5 As 0.05468914826585 0.05468914826585 0.05468914826585 74.922 > 5 6 As 0.44531085173415 0.94531085173415 0.55468914826585 74.922 > 6 7 As 0.55468914826585 0.44531085173415 0.94531085173415 74.922 > 7 8 As 0.94531085173415 0.55468914826585 0.44531085173415 74.922 > 8 9 As 0.60411971681258 0.60411971681258 0.60411971681258 74.922 > 9 10 As 0.89588028318742 0.39588028318742 0.10411971681258 74.922 > 10 11 As 0.10411971681258 0.89588028318742 0.39588028318742 74.922 > 11 12 As 0.39588028318742 0.10411971681258 0.89588028318742 74.922 > 12 13 As 0.39588028318742 0.39588028318742 0.39588028318742 74.922 > 13 14 As 0.10411971681258 0.60411971681258 0.89588028318742 74.922 > 14 15 As 0.89588028318742 0.10411971681258 0.60411971681258 74.922 > 15 16 As 0.60411971681258 0.89588028318742 0.10411971681258 74.922 > 16 17 Br 0.69120871080673 0.93542579501598 0.76050741334262 79.904 > 17 18 Br 0.76050741334262 0.69120871080673 0.93542579501598 79.904 > 18 19 Br 0.93542579501598 0.76050741334262 0.69120871080673 79.904 > 19 20 Br 0.56457420498402 0.23949258665738 0.19120871080673 79.904 > 20 21 Br 0.26050741334262 0.80879128919327 0.06457420498402 79.904 > 21 22 Br 0.06457420498402 0.26050741334262 0.80879128919327 79.904 > 22 23 Br 0.73949258665738 0.30879128919327 0.43542579501598 79.904 > 23 24 Br 0.23949258665738 0.19120871080673 0.56457420498402 79.904 > 24 25 Br 0.43542579501598 0.73949258665738 0.30879128919327 79.904 > 25 26 Br 0.19120871080673 0.56457420498402 0.23949258665738 79.904 > 26 27 Br 0.30879128919327 0.43542579501598 0.73949258665738 79.904 > 27 28 Br 0.80879128919327 0.06457420498402 0.26050741334262 79.904 > 28 29 Br 0.30879128919327 0.06457420498402 0.23949258665738 79.904 > 29 30 Br 0.23949258665738 0.30879128919327 0.06457420498402 79.904 > 30 31 Br 0.06457420498402 0.23949258665738 0.30879128919327 79.904 > 31 32 Br 0.43542579501598 0.76050741334262 0.80879128919327 79.904 > 32 33 Br 0.73949258665738 0.19120871080673 0.93542579501598 79.904 > 33 34 Br 0.93542579501598 0.73949258665738 0.19120871080673 79.904 > 34 35 Br 0.26050741334262 0.69120871080673 0.56457420498402 79.904 > 35 36 Br 0.76050741334262 0.80879128919327 0.43542579501598 79.904 > 36 37 Br 0.56457420498402 0.26050741334262 0.69120871080673 79.904 > 37 38 Br 0.80879128919327 0.43542579501598 0.76050741334262 79.904 > 38 39 Br 0.69120871080673 0.56457420498402 0.26050741334262 79.904 > 39 40 Br 0.19120871080673 0.93542579501598 0.73949258665738 79.904 > 40 41 Hg 0.52732293701614 0.49671091487151 0.75336965240503 200.590 > 41 42 Hg 0.75336965240503 0.52732293701614 0.49671091487151 200.590 > 42 43 Hg 0.49671091487151 0.75336965240503 0.52732293701614 200.590 > 43 44 Hg 0.00328908512849 0.24663034759497 0.02732293701614 200.590 > 44 45 Hg 0.25336965240503 0.97267706298386 0.50328908512849 200.590 > 45 46 Hg 0.50328908512849 0.25336965240503 0.97267706298386 200.590 > 46 47 Hg 0.74663034759497 0.47267706298386 0.99671091487151 200.590 > 47 48 Hg 0.24663034759497 0.02732293701614 0.00328908512849 200.590 > 48 49 Hg 0.99671091487151 0.74663034759497 0.47267706298386 200.590 > 49 50 Hg 0.02732293701614 0.00328908512849 0.24663034759497 200.590 > 50 51 Hg 0.47267706298386 0.99671091487151 0.74663034759497 200.590 > 51 52 Hg 0.97267706298386 0.50328908512849 0.25336965240503 200.590 > 52 53 Hg 0.47267706298386 0.50328908512849 0.24663034759497 200.590 > 53 54 Hg 0.24663034759497 0.47267706298386 0.50328908512849 200.590 > 54 55 Hg 0.50328908512849 0.24663034759497 0.47267706298386 200.590 > 55 56 Hg 0.99671091487151 0.75336965240503 0.97267706298386 200.590 > 56 57 Hg 0.74663034759497 0.02732293701614 0.49671091487151 200.590 > 57 58 Hg 0.49671091487151 0.74663034759497 0.02732293701614 200.590 > 58 59 Hg 0.25336965240503 0.52732293701614 0.00328908512849 200.590 > 59 60 Hg 0.75336965240503 0.97267706298386 0.99671091487151 200.590 > 60 61 Hg 0.00328908512849 0.25336965240503 0.52732293701614 200.590 > 61 62 Hg 0.97267706298386 0.99671091487151 0.75336965240503 200.590 > 62 63 Hg 0.52732293701614 0.00328908512849 0.25336965240503 200.590 > 63 64 Hg 0.02732293701614 0.49671091487151 0.74663034759497 200.590 > 64 65 Hg 0.71983106923528 0.71983106923528 0.71983106923528 200.590 > 65 66 Hg 0.78016893076472 0.28016893076472 0.21983106923528 200.590 > 66 67 Hg 0.21983106923528 0.78016893076472 0.28016893076472 200.590 > 67 68 Hg 0.28016893076472 0.21983106923528 0.78016893076472 200.590 > 68 69 Hg 0.28016893076472 0.28016893076472 0.28016893076472 200.590 > 69 70 Hg 0.21983106923528 0.71983106923528 0.78016893076472 200.590 > 70 71 Hg 0.78016893076472 0.21983106923528 0.71983106923528 200.590 > 71 72 Hg 0.71983106923528 0.78016893076472 0.21983106923528 200.590 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7004983 0.0000000 0.0000000 0.0000000 9.7004983 0.0000000 0.0000000 0.0000000 9.7004983 -------------------------- Born effective charges -------------------------- 1 As -0.6755974 0.5237095 0.5629002 0.5629002 -0.6755974 0.5237095 0.5237095 0.5629002 -0.6755974 2 As -0.6755974 0.5237095 -0.5629002 0.5629002 -0.6755974 -0.5237095 -0.5237095 -0.5629002 -0.6755974 3 As -0.6755974 -0.5237095 -0.5629002 -0.5629002 -0.6755974 0.5237095 -0.5237095 0.5629002 -0.6755974 4 As -0.6755974 -0.5237095 0.5629002 -0.5629002 -0.6755974 -0.5237095 0.5237095 -0.5629002 -0.6755974 5 As -0.6755974 0.5237095 0.5629002 0.5629002 -0.6755974 0.5237095 0.5237095 0.5629002 -0.6755974 6 As -0.6755974 0.5237095 -0.5629002 0.5629002 -0.6755974 -0.5237095 -0.5237095 -0.5629002 -0.6755974 7 As -0.6755974 -0.5237095 -0.5629002 -0.5629002 -0.6755974 0.5237095 -0.5237095 0.5629002 -0.6755974 8 As -0.6755974 -0.5237095 0.5629002 -0.5629002 -0.6755974 -0.5237095 0.5237095 -0.5629002 -0.6755974 9 As -0.6959507 0.0506488 0.1537462 0.1537462 -0.6959507 0.0506488 0.0506488 0.1537462 -0.6959507 10 As -0.6959507 0.0506488 -0.1537462 0.1537462 -0.6959507 -0.0506488 -0.0506488 -0.1537462 -0.6959507 11 As -0.6959507 -0.0506488 -0.1537462 -0.1537462 -0.6959507 0.0506488 -0.0506488 0.1537462 -0.6959507 12 As -0.6959507 -0.0506488 0.1537462 -0.1537462 -0.6959507 -0.0506488 0.0506488 -0.1537462 -0.6959507 13 As -0.6959507 0.0506488 0.1537462 0.1537462 -0.6959507 0.0506488 0.0506488 0.1537462 -0.6959507 14 As -0.6959507 0.0506488 -0.1537462 0.1537462 -0.6959507 -0.0506488 -0.0506488 -0.1537462 -0.6959507 15 As -0.6959507 -0.0506488 -0.1537462 -0.1537462 -0.6959507 0.0506488 -0.0506488 0.1537462 -0.6959507 16 As -0.6959507 -0.0506488 0.1537462 -0.1537462 -0.6959507 -0.0506488 0.0506488 -0.1537462 -0.6959507 17 Br -2.5053115 0.4438000 -0.3742971 0.3407808 -2.2176739 -0.0368362 -0.4295925 -0.1789591 -1.8701405 18 Br -1.8701405 -0.4295925 -0.1789591 -0.3742971 -2.5053115 0.4438000 -0.0368362 0.3407808 -2.2176739 19 Br -2.2176739 -0.0368362 0.3407808 -0.1789591 -1.8701405 -0.4295925 0.4438000 -0.3742971 -2.5053115 20 Br -2.2176739 -0.0368362 -0.3407808 -0.1789591 -1.8701405 0.4295925 -0.4438000 0.3742971 -2.5053115 21 Br -1.8701405 0.4295925 0.1789591 0.3742971 -2.5053115 0.4438000 0.0368362 0.3407808 -2.2176739 22 Br -2.2176739 0.0368362 0.3407808 0.1789591 -1.8701405 0.4295925 0.4438000 0.3742971 -2.5053115 23 Br -1.8701405 -0.4295925 0.1789591 -0.3742971 -2.5053115 -0.4438000 0.0368362 -0.3407808 -2.2176739 24 Br -1.8701405 0.4295925 -0.1789591 0.3742971 -2.5053115 -0.4438000 -0.0368362 -0.3407808 -2.2176739 25 Br -2.2176739 0.0368362 -0.3407808 0.1789591 -1.8701405 -0.4295925 -0.4438000 -0.3742971 -2.5053115 26 Br -2.5053115 -0.4438000 0.3742971 -0.3407808 -2.2176739 -0.0368362 0.4295925 -0.1789591 -1.8701405 27 Br -2.5053115 -0.4438000 -0.3742971 -0.3407808 -2.2176739 0.0368362 -0.4295925 0.1789591 -1.8701405 28 Br -2.5053115 0.4438000 0.3742971 0.3407808 -2.2176739 0.0368362 0.4295925 0.1789591 -1.8701405 29 Br -2.5053115 0.4438000 -0.3742971 0.3407808 -2.2176739 -0.0368362 -0.4295925 -0.1789591 -1.8701405 30 Br -1.8701405 -0.4295925 -0.1789591 -0.3742971 -2.5053115 0.4438000 -0.0368362 0.3407808 -2.2176739 31 Br -2.2176739 -0.0368362 0.3407808 -0.1789591 -1.8701405 -0.4295925 0.4438000 -0.3742971 -2.5053115 32 Br -2.2176739 -0.0368362 -0.3407808 -0.1789591 -1.8701405 0.4295925 -0.4438000 0.3742971 -2.5053115 33 Br -1.8701405 0.4295925 0.1789591 0.3742971 -2.5053115 0.4438000 0.0368362 0.3407808 -2.2176739 34 Br -2.2176739 0.0368362 0.3407808 0.1789591 -1.8701405 0.4295925 0.4438000 0.3742971 -2.5053115 35 Br -1.8701405 -0.4295925 0.1789591 -0.3742971 -2.5053115 -0.4438000 0.0368362 -0.3407808 -2.2176739 36 Br -1.8701405 0.4295925 -0.1789591 0.3742971 -2.5053115 -0.4438000 -0.0368362 -0.3407808 -2.2176739 37 Br -2.2176739 0.0368362 -0.3407808 0.1789591 -1.8701405 -0.4295925 -0.4438000 -0.3742971 -2.5053115 38 Br -2.5053115 -0.4438000 0.3742971 -0.3407808 -2.2176739 -0.0368362 0.4295925 -0.1789591 -1.8701405 39 Br -2.5053115 -0.4438000 -0.3742971 -0.3407808 -2.2176739 0.0368362 -0.4295925 0.1789591 -1.8701405 40 Br -2.5053115 0.4438000 0.3742971 0.3407808 -2.2176739 0.0368362 0.4295925 0.1789591 -1.8701405 41 Hg 1.7712601 0.6244127 -0.1402018 0.7244020 1.6820781 -0.7779609 0.0739262 -0.3966357 2.3504448 42 Hg 2.3504448 0.0739262 -0.3966357 -0.1402018 1.7712601 0.6244127 -0.7779609 0.7244020 1.6820781 43 Hg 1.6820781 -0.7779609 0.7244020 -0.3966357 2.3504448 0.0739262 0.6244127 -0.1402018 1.7712601 44 Hg 1.6820781 -0.7779609 -0.7244020 -0.3966357 2.3504448 -0.0739262 -0.6244127 0.1402018 1.7712601 45 Hg 2.3504448 -0.0739262 0.3966357 0.1402018 1.7712601 0.6244127 0.7779609 0.7244020 1.6820781 46 Hg 1.6820781 0.7779609 0.7244020 0.3966357 2.3504448 -0.0739262 0.6244127 0.1402018 1.7712601 47 Hg 2.3504448 0.0739262 0.3966357 -0.1402018 1.7712601 -0.6244127 0.7779609 -0.7244020 1.6820781 48 Hg 2.3504448 -0.0739262 -0.3966357 0.1402018 1.7712601 -0.6244127 -0.7779609 -0.7244020 1.6820781 49 Hg 1.6820781 0.7779609 -0.7244020 0.3966357 2.3504448 0.0739262 -0.6244127 -0.1402018 1.7712601 50 Hg 1.7712601 -0.6244127 0.1402018 -0.7244020 1.6820781 -0.7779609 -0.0739262 -0.3966357 2.3504448 51 Hg 1.7712601 -0.6244127 -0.1402018 -0.7244020 1.6820781 0.7779609 0.0739262 0.3966357 2.3504448 52 Hg 1.7712601 0.6244127 0.1402018 0.7244020 1.6820781 0.7779609 -0.0739262 0.3966357 2.3504448 53 Hg 1.7712601 0.6244127 -0.1402018 0.7244020 1.6820781 -0.7779609 0.0739262 -0.3966357 2.3504448 54 Hg 2.3504448 0.0739262 -0.3966357 -0.1402018 1.7712601 0.6244127 -0.7779609 0.7244020 1.6820781 55 Hg 1.6820781 -0.7779609 0.7244020 -0.3966357 2.3504448 0.0739262 0.6244127 -0.1402018 1.7712601 56 Hg 1.6820781 -0.7779609 -0.7244020 -0.3966357 2.3504448 -0.0739262 -0.6244127 0.1402018 1.7712601 57 Hg 2.3504448 -0.0739262 0.3966357 0.1402018 1.7712601 0.6244127 0.7779609 0.7244020 1.6820781 58 Hg 1.6820781 0.7779609 0.7244020 0.3966357 2.3504448 -0.0739262 0.6244127 0.1402018 1.7712601 59 Hg 2.3504448 0.0739262 0.3966357 -0.1402018 1.7712601 -0.6244127 0.7779609 -0.7244020 1.6820781 60 Hg 2.3504448 -0.0739262 -0.3966357 0.1402018 1.7712601 -0.6244127 -0.7779609 -0.7244020 1.6820781 61 Hg 1.6820781 0.7779609 -0.7244020 0.3966357 2.3504448 0.0739262 -0.6244127 -0.1402018 1.7712601 62 Hg 1.7712601 -0.6244127 0.1402018 -0.7244020 1.6820781 -0.7779609 -0.0739262 -0.3966357 2.3504448 63 Hg 1.7712601 -0.6244127 -0.1402018 -0.7244020 1.6820781 0.7779609 0.0739262 0.3966357 2.3504448 64 Hg 1.7712601 0.6244127 0.1402018 0.7244020 1.6820781 0.7779609 -0.0739262 0.3966357 2.3504448 65 Hg 2.1608909 -0.0802885 0.1287354 0.1287354 2.1608909 -0.0802885 -0.0802885 0.1287354 2.1608909 66 Hg 2.1608909 -0.0802885 -0.1287354 0.1287354 2.1608909 0.0802885 0.0802885 -0.1287354 2.1608909 67 Hg 2.1608909 0.0802885 -0.1287354 -0.1287354 2.1608909 -0.0802885 0.0802885 0.1287354 2.1608909 68 Hg 2.1608909 0.0802885 0.1287354 -0.1287354 2.1608909 0.0802885 -0.0802885 -0.1287354 2.1608909 69 Hg 2.1608909 -0.0802885 0.1287354 0.1287354 2.1608909 -0.0802885 -0.0802885 0.1287354 2.1608909 70 Hg 2.1608909 -0.0802885 -0.1287354 0.1287354 2.1608909 0.0802885 0.0802885 -0.1287354 2.1608909 71 Hg 2.1608909 0.0802885 -0.1287354 -0.1287354 2.1608909 -0.0802885 0.0802885 0.1287354 2.1608909 72 Hg 2.1608909 0.0802885 0.1287354 -0.1287354 2.1608909 0.0802885 -0.0802885 -0.1287354 2.1608909 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.33, Number of G-points: 305, Lambda: 0.11 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 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 0.483 ( 0.000 0.000 0.000) 0.000 0.483 ( 0.000 0.000 0.000) 0.000 0.483 ( 0.000 0.000 0.000) 0.000 0.498 ( 0.000 0.000 0.000) 0.000 0.498 ( 0.000 0.000 0.000) 0.000 0.508 ( 0.000 0.000 0.000) 0.000 0.508 ( 0.000 0.000 0.000) 0.000 0.508 ( 0.000 0.000 0.000) 0.000 0.580 ( 0.000 0.000 0.000) 0.000 0.580 ( 0.000 0.000 0.000) 0.000 0.592 ( 0.000 0.000 0.000) 0.000 0.681 ( 0.000 0.000 0.000) 0.000 0.681 ( 0.000 0.000 0.000) 0.000 0.681 ( 0.000 0.000 0.000) 0.000 0.745 ( 0.000 0.000 0.000) 0.000 0.745 ( 0.000 0.000 0.000) 0.000 0.745 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.778 ( 0.000 0.000 0.000) 0.000 0.794 ( 0.000 0.000 0.000) 0.000 0.794 ( 0.000 0.000 0.000) 0.000 0.794 ( 0.000 0.000 0.000) 0.000 0.839 ( 0.000 0.000 0.000) 0.000 0.839 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 5.827 ( 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 6.201 ( 0.000 0.000 0.000) 0.000 6.201 ( 0.000 0.000 0.000) 0.000 6.201 ( 0.000 0.000 0.000) 0.000 6.499 ( 0.000 0.000 0.000) 0.000 6.499 ( 0.000 0.000 0.000) 0.000 6.499 ( 0.000 0.000 0.000) 0.000 6.555 ( 0.000 0.000 0.000) 0.000 6.555 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 7.081 ( 0.000 0.000 0.000) 0.000 7.081 ( 0.000 0.000 0.000) 0.000 7.081 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.160 ( 0.000 0.000 0.000) 0.000 7.160 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.347 ( 0.000 0.000 0.000) 0.000 7.347 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.149 ( 0.000 0.000 0.000) 0.000 8.149 ( 0.000 0.000 0.000) 0.000 8.149 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.170 ( 9.211 0.000 0.000) 9.211 0.219 ( 9.189 0.000 0.000) 9.189 0.400 ( -4.479 0.000 0.000) 4.479 0.422 ( -1.618 0.000 0.000) 1.618 0.454 ( 18.243 0.000 0.000) 18.243 0.461 ( -2.298 0.000 0.000) 2.298 0.476 ( -0.392 0.000 0.000) 0.392 0.520 ( -5.720 0.000 0.000) 5.720 0.522 ( 0.266 0.000 0.000) 0.266 0.523 ( 2.187 0.000 0.000) 2.187 0.552 ( -2.951 0.000 0.000) 2.951 0.569 ( 4.380 0.000 0.000) 4.380 0.575 ( 1.607 0.000 0.000) 1.607 0.620 ( 1.642 0.000 0.000) 1.642 0.624 ( 0.175 0.000 0.000) 0.175 0.635 ( -2.410 0.000 0.000) 2.410 0.653 ( -3.905 0.000 0.000) 3.905 0.686 ( -0.230 0.000 0.000) 0.230 0.700 ( -6.499 0.000 0.000) 6.499 0.702 ( -2.723 0.000 0.000) 2.723 0.726 ( -1.951 0.000 0.000) 1.951 0.741 ( -1.228 0.000 0.000) 1.228 0.745 ( -0.100 0.000 0.000) 0.100 0.789 ( -0.608 0.000 0.000) 0.608 0.809 ( -0.921 0.000 0.000) 0.921 0.823 ( 1.810 0.000 0.000) 1.810 0.826 ( -6.112 0.000 0.000) 6.112 0.838 ( 2.725 0.000 0.000) 2.725 0.839 ( -4.189 0.000 0.000) 4.189 0.847 ( -0.608 0.000 0.000) 0.608 0.881 ( -3.057 0.000 0.000) 3.057 0.883 ( -3.972 0.000 0.000) 3.972 0.891 ( -0.375 0.000 0.000) 0.375 0.898 ( 4.601 0.000 0.000) 4.601 0.908 ( -0.238 0.000 0.000) 0.238 0.914 ( 3.209 0.000 0.000) 3.209 0.919 ( -0.609 0.000 0.000) 0.609 0.930 ( 1.289 0.000 0.000) 1.289 0.964 ( 3.228 0.000 0.000) 3.228 0.978 ( 3.052 0.000 0.000) 3.052 0.979 ( -0.765 0.000 0.000) 0.765 0.986 ( 1.002 0.000 0.000) 1.002 0.997 ( 2.561 0.000 0.000) 2.561 1.003 ( 2.377 0.000 0.000) 2.377 1.004 ( 4.826 0.000 0.000) 4.826 1.012 ( 1.081 0.000 0.000) 1.081 1.018 ( 0.332 0.000 0.000) 0.332 1.041 ( -1.205 0.000 0.000) 1.205 1.051 ( 0.455 0.000 0.000) 0.455 1.058 ( -1.364 0.000 0.000) 1.364 1.059 ( 0.603 0.000 0.000) 0.603 1.093 ( -1.958 0.000 0.000) 1.958 1.106 ( -1.705 0.000 0.000) 1.705 1.142 ( 0.305 0.000 0.000) 0.305 1.149 ( 0.921 0.000 0.000) 0.921 1.152 ( 1.896 0.000 0.000) 1.896 1.174 ( 2.473 0.000 0.000) 2.473 1.177 ( -1.580 0.000 0.000) 1.580 1.219 ( -2.819 0.000 0.000) 2.819 1.222 ( 1.822 0.000 0.000) 1.822 1.225 ( 4.906 0.000 0.000) 4.906 1.267 ( -1.653 0.000 0.000) 1.653 1.276 ( 4.256 0.000 0.000) 4.256 1.278 ( 0.267 0.000 0.000) 0.267 1.333 ( -3.061 0.000 0.000) 3.061 1.341 ( -0.426 0.000 0.000) 0.426 1.355 ( 1.161 0.000 0.000) 1.161 1.402 ( -1.050 0.000 0.000) 1.050 1.412 ( -2.484 0.000 0.000) 2.484 1.424 ( 1.274 0.000 0.000) 1.274 1.444 ( 0.441 0.000 0.000) 0.441 1.448 ( -0.855 0.000 0.000) 0.855 1.458 ( 1.867 0.000 0.000) 1.867 1.490 ( -2.379 0.000 0.000) 2.379 1.507 ( 0.567 0.000 0.000) 0.567 1.532 ( 0.112 0.000 0.000) 0.112 1.548 ( 1.078 0.000 0.000) 1.078 1.582 ( -3.362 0.000 0.000) 3.362 1.591 ( -0.216 0.000 0.000) 0.216 1.600 ( -0.226 0.000 0.000) 0.226 1.606 ( -0.427 0.000 0.000) 0.427 1.610 ( -2.074 0.000 0.000) 2.074 1.619 ( -1.287 0.000 0.000) 1.287 1.637 ( 1.037 0.000 0.000) 1.037 1.663 ( 0.167 0.000 0.000) 0.167 1.673 ( 3.001 0.000 0.000) 3.001 1.720 ( 0.587 0.000 0.000) 0.587 1.732 ( -0.475 0.000 0.000) 0.475 1.733 ( -0.014 0.000 0.000) 0.014 1.741 ( 0.376 0.000 0.000) 0.376 1.745 ( 1.910 0.000 0.000) 1.910 1.763 ( -1.403 0.000 0.000) 1.403 1.766 ( -0.744 0.000 0.000) 0.744 1.779 ( 5.606 0.000 0.000) 5.606 1.850 ( 0.483 0.000 0.000) 0.483 1.860 ( 1.618 0.000 0.000) 1.618 1.873 ( -1.104 0.000 0.000) 1.104 1.874 ( -1.356 0.000 0.000) 1.356 1.874 ( -0.248 0.000 0.000) 0.248 1.902 ( -1.330 0.000 0.000) 1.330 1.926 ( -0.936 0.000 0.000) 0.936 1.949 ( 1.604 0.000 0.000) 1.604 1.960 ( -0.711 0.000 0.000) 0.711 1.967 ( 2.867 0.000 0.000) 2.867 1.992 ( 2.441 0.000 0.000) 2.441 2.055 ( -2.932 0.000 0.000) 2.932 2.072 ( -0.156 0.000 0.000) 0.156 2.072 ( 1.224 0.000 0.000) 1.224 2.077 ( -0.695 0.000 0.000) 0.695 2.313 ( -12.062 0.000 0.000) 12.062 2.426 ( -5.732 0.000 0.000) 5.732 2.477 ( -6.828 0.000 0.000) 6.828 2.588 ( 2.778 0.000 0.000) 2.778 2.649 ( 1.207 0.000 0.000) 1.207 2.655 ( 0.525 0.000 0.000) 0.525 2.657 ( 3.705 0.000 0.000) 3.705 2.694 ( 1.089 0.000 0.000) 1.089 2.708 ( 0.936 0.000 0.000) 0.936 2.715 ( -0.746 0.000 0.000) 0.746 2.723 ( 0.083 0.000 0.000) 0.083 2.763 ( -0.453 0.000 0.000) 0.453 2.765 ( -1.571 0.000 0.000) 1.571 2.766 ( 0.378 0.000 0.000) 0.378 2.771 ( 1.242 0.000 0.000) 1.242 2.823 ( -3.765 0.000 0.000) 3.765 2.826 ( -1.609 0.000 0.000) 1.609 2.859 ( 0.860 0.000 0.000) 0.860 2.863 ( 0.455 0.000 0.000) 0.455 2.866 ( 3.817 0.000 0.000) 3.817 2.890 ( 1.561 0.000 0.000) 1.561 2.893 ( 1.564 0.000 0.000) 1.564 2.920 ( 2.612 0.000 0.000) 2.612 2.943 ( -2.880 0.000 0.000) 2.880 2.952 ( -0.453 0.000 0.000) 0.453 2.977 ( 1.004 0.000 0.000) 1.004 2.981 ( 0.764 0.000 0.000) 0.764 2.997 ( -2.381 0.000 0.000) 2.381 3.014 ( -1.641 0.000 0.000) 1.641 3.020 ( -2.887 0.000 0.000) 2.887 3.022 ( -1.028 0.000 0.000) 1.028 3.022 ( -0.436 0.000 0.000) 0.436 3.050 ( 1.249 0.000 0.000) 1.249 3.067 ( 6.303 0.000 0.000) 6.303 3.092 ( 1.404 0.000 0.000) 1.404 3.104 ( -0.288 0.000 0.000) 0.288 3.112 ( 0.633 0.000 0.000) 0.633 3.115 ( 2.034 0.000 0.000) 2.034 3.118 ( 0.486 0.000 0.000) 0.486 3.145 ( -0.325 0.000 0.000) 0.325 3.150 ( -0.023 0.000 0.000) 0.023 3.155 ( 0.604 0.000 0.000) 0.604 3.172 ( -5.424 0.000 0.000) 5.424 3.256 ( -2.555 0.000 0.000) 2.555 3.263 ( -1.174 0.000 0.000) 1.174 3.294 ( 0.906 0.000 0.000) 0.906 3.325 ( 4.314 0.000 0.000) 4.314 3.371 ( -2.608 0.000 0.000) 2.608 3.371 ( 11.186 0.000 0.000) 11.186 3.387 ( 0.671 0.000 0.000) 0.671 3.681 ( -0.020 0.000 0.000) 0.020 3.770 ( 0.748 0.000 0.000) 0.748 3.775 ( -0.104 0.000 0.000) 0.104 3.788 ( 0.807 0.000 0.000) 0.807 3.795 ( 1.756 0.000 0.000) 1.756 3.895 ( -2.402 0.000 0.000) 2.402 3.899 ( -7.133 0.000 0.000) 7.133 3.901 ( -2.569 0.000 0.000) 2.569 3.914 ( -1.495 0.000 0.000) 1.495 4.367 ( 1.095 0.000 0.000) 1.095 4.375 ( 0.960 0.000 0.000) 0.960 4.420 ( 5.967 0.000 0.000) 5.967 4.685 ( -4.913 0.000 0.000) 4.913 5.778 ( -0.134 0.000 0.000) 0.134 5.778 ( -0.132 0.000 0.000) 0.132 5.780 ( 0.075 0.000 0.000) 0.075 5.790 ( 0.340 0.000 0.000) 0.340 5.794 ( -0.525 0.000 0.000) 0.525 5.800 ( -0.072 0.000 0.000) 0.072 5.804 ( 0.334 0.000 0.000) 0.334 5.822 ( -0.415 0.000 0.000) 0.415 6.176 ( 0.309 0.000 0.000) 0.309 6.195 ( -0.479 0.000 0.000) 0.479 6.206 ( 3.260 0.000 0.000) 3.260 6.219 ( 1.814 0.000 0.000) 1.814 6.239 ( 2.278 0.000 0.000) 2.278 6.409 ( -5.884 0.000 0.000) 5.884 6.412 ( -4.710 0.000 0.000) 4.710 6.451 ( -4.023 0.000 0.000) 4.023 6.558 ( 0.251 0.000 0.000) 0.251 6.561 ( 0.214 0.000 0.000) 0.214 6.592 ( 3.145 0.000 0.000) 3.145 6.622 ( 3.297 0.000 0.000) 3.297 6.663 ( 6.540 0.000 0.000) 6.540 6.868 ( -1.630 0.000 0.000) 1.630 6.870 ( -2.386 0.000 0.000) 2.386 6.871 ( -1.672 0.000 0.000) 1.672 7.044 ( -0.986 0.000 0.000) 0.986 7.065 ( -0.487 0.000 0.000) 0.487 7.079 ( -0.362 0.000 0.000) 0.362 7.091 ( -1.977 0.000 0.000) 1.977 7.123 ( 0.672 0.000 0.000) 0.672 7.160 ( 0.090 0.000 0.000) 0.090 7.174 ( -0.300 0.000 0.000) 0.300 7.185 ( 3.571 0.000 0.000) 3.571 7.195 ( -1.763 0.000 0.000) 1.763 7.200 ( 2.672 0.000 0.000) 2.672 7.226 ( 3.354 0.000 0.000) 3.354 7.324 ( -1.322 0.000 0.000) 1.322 7.324 ( -1.324 0.000 0.000) 1.324 7.332 ( -1.528 0.000 0.000) 1.528 7.341 ( 0.216 0.000 0.000) 0.216 7.347 ( -0.030 0.000 0.000) 0.030 8.144 ( 0.101 0.000 0.000) 0.101 8.148 ( -0.071 0.000 0.000) 0.071 8.149 ( 0.021 0.000 0.000) 0.021 8.149 ( 0.021 0.000 0.000) 0.021 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -2.993 0.000 0.000) 2.993 0.314 ( 2.993 0.000 0.000) 2.993 0.359 ( -9.301 0.000 0.000) 9.301 0.359 ( 9.301 0.000 0.000) 9.301 0.466 ( -1.294 0.000 0.000) 1.294 0.466 ( 1.294 0.000 0.000) 1.294 0.500 ( -6.202 0.000 0.000) 6.202 0.500 ( 6.202 0.000 0.000) 6.202 0.503 ( -0.611 0.000 0.000) 0.611 0.503 ( 0.611 0.000 0.000) 0.611 0.575 ( -1.389 0.000 0.000) 1.389 0.575 ( 1.389 0.000 0.000) 1.389 0.627 ( -0.556 0.000 0.000) 0.556 0.627 ( 0.556 0.000 0.000) 0.556 0.642 ( -3.573 0.000 0.000) 3.573 0.642 ( 3.573 0.000 0.000) 3.573 0.652 ( -3.537 0.000 0.000) 3.537 0.652 ( 3.537 0.000 0.000) 3.537 0.699 ( -4.091 0.000 0.000) 4.091 0.699 ( 4.091 0.000 0.000) 4.091 0.707 ( -2.015 0.000 0.000) 2.015 0.707 ( 2.015 0.000 0.000) 2.015 0.748 ( -2.331 0.000 0.000) 2.331 0.748 ( 2.331 0.000 0.000) 2.331 0.772 ( -6.435 0.000 0.000) 6.435 0.772 ( 6.435 0.000 0.000) 6.435 0.814 ( -1.789 0.000 0.000) 1.789 0.814 ( 1.789 0.000 0.000) 1.789 0.825 ( -1.316 0.000 0.000) 1.316 0.825 ( 1.316 0.000 0.000) 1.316 0.863 ( -0.555 0.000 0.000) 0.555 0.863 ( 0.555 0.000 0.000) 0.555 0.895 ( -0.576 0.000 0.000) 0.576 0.895 ( 0.576 0.000 0.000) 0.576 0.961 ( -0.585 0.000 0.000) 0.585 0.961 ( 0.585 0.000 0.000) 0.585 0.968 ( -0.969 0.000 0.000) 0.969 0.968 ( 0.969 0.000 0.000) 0.969 0.993 ( -0.494 0.000 0.000) 0.494 0.993 ( 0.494 0.000 0.000) 0.494 0.994 ( -1.652 0.000 0.000) 1.652 0.994 ( 1.652 0.000 0.000) 1.652 0.994 ( -1.806 0.000 0.000) 1.806 0.994 ( 1.806 0.000 0.000) 1.806 1.005 ( -0.252 0.000 0.000) 0.252 1.005 ( 0.252 0.000 0.000) 0.252 1.032 ( -0.532 0.000 0.000) 0.532 1.032 ( 0.532 0.000 0.000) 0.532 1.075 ( -2.224 0.000 0.000) 2.224 1.075 ( 2.224 0.000 0.000) 2.224 1.085 ( -1.012 0.000 0.000) 1.012 1.085 ( 1.012 0.000 0.000) 1.012 1.129 ( -4.055 0.000 0.000) 4.055 1.129 ( 4.055 0.000 0.000) 4.055 1.155 ( -1.717 0.000 0.000) 1.717 1.155 ( 1.717 0.000 0.000) 1.717 1.191 ( -3.877 0.000 0.000) 3.877 1.191 ( 3.877 0.000 0.000) 3.877 1.219 ( -4.681 0.000 0.000) 4.681 1.219 ( 4.681 0.000 0.000) 4.681 1.225 ( -1.337 0.000 0.000) 1.337 1.225 ( 1.337 0.000 0.000) 1.337 1.306 ( -1.742 0.000 0.000) 1.742 1.306 ( 1.742 0.000 0.000) 1.742 1.333 ( -3.866 0.000 0.000) 3.866 1.333 ( 3.866 0.000 0.000) 3.866 1.376 ( -4.369 0.000 0.000) 4.369 1.376 ( 4.369 0.000 0.000) 4.369 1.397 ( -0.751 0.000 0.000) 0.751 1.397 ( 0.751 0.000 0.000) 0.751 1.446 ( -0.416 0.000 0.000) 0.416 1.446 ( 0.416 0.000 0.000) 0.416 1.492 ( -2.032 0.000 0.000) 2.032 1.492 ( 2.032 0.000 0.000) 2.032 1.507 ( -3.429 0.000 0.000) 3.429 1.507 ( 3.429 0.000 0.000) 3.429 1.543 ( -1.211 0.000 0.000) 1.211 1.543 ( 1.211 0.000 0.000) 1.211 1.594 ( -0.933 0.000 0.000) 0.933 1.594 ( 0.933 0.000 0.000) 0.933 1.598 ( -0.353 0.000 0.000) 0.353 1.598 ( 0.353 0.000 0.000) 0.353 1.628 ( -2.756 0.000 0.000) 2.756 1.628 ( 2.756 0.000 0.000) 2.756 1.691 ( -3.852 0.000 0.000) 3.852 1.691 ( 3.852 0.000 0.000) 3.852 1.717 ( -1.174 0.000 0.000) 1.174 1.717 ( 1.174 0.000 0.000) 1.174 1.744 ( -1.597 0.000 0.000) 1.597 1.744 ( 1.597 0.000 0.000) 1.597 1.748 ( -0.263 0.000 0.000) 0.263 1.748 ( 0.263 0.000 0.000) 0.263 1.795 ( -3.620 0.000 0.000) 3.620 1.795 ( 3.620 0.000 0.000) 3.620 1.858 ( -0.394 0.000 0.000) 0.394 1.858 ( 0.394 0.000 0.000) 0.394 1.889 ( -1.501 0.000 0.000) 1.501 1.889 ( 1.501 0.000 0.000) 1.501 1.898 ( -1.880 0.000 0.000) 1.880 1.898 ( 1.880 0.000 0.000) 1.880 1.915 ( -4.633 0.000 0.000) 4.633 1.915 ( 4.633 0.000 0.000) 4.633 1.981 ( -2.745 0.000 0.000) 2.745 1.981 ( 2.745 0.000 0.000) 2.745 2.022 ( -1.185 0.000 0.000) 1.185 2.022 ( 1.185 0.000 0.000) 1.185 2.058 ( -0.570 0.000 0.000) 0.570 2.058 ( 0.570 0.000 0.000) 0.570 2.141 ( -5.333 0.000 0.000) 5.333 2.141 ( 5.333 0.000 0.000) 5.333 2.377 ( -1.682 0.000 0.000) 1.682 2.377 ( 1.682 0.000 0.000) 1.682 2.650 ( -2.015 0.000 0.000) 2.015 2.650 ( 2.015 0.000 0.000) 2.015 2.687 ( -1.726 0.000 0.000) 1.726 2.687 ( 1.726 0.000 0.000) 1.726 2.704 ( -0.207 0.000 0.000) 0.207 2.704 ( 0.207 0.000 0.000) 0.207 2.719 ( -2.693 0.000 0.000) 2.693 2.719 ( 2.693 0.000 0.000) 2.693 2.740 ( -2.093 0.000 0.000) 2.093 2.740 ( 2.093 0.000 0.000) 2.093 2.769 ( -0.873 0.000 0.000) 0.873 2.769 ( 0.873 0.000 0.000) 0.873 2.798 ( -1.227 0.000 0.000) 1.227 2.798 ( 1.227 0.000 0.000) 1.227 2.877 ( -0.225 0.000 0.000) 0.225 2.877 ( 0.225 0.000 0.000) 0.225 2.881 ( -0.241 0.000 0.000) 0.241 2.881 ( 0.241 0.000 0.000) 0.241 2.939 ( -1.375 0.000 0.000) 1.375 2.939 ( 1.375 0.000 0.000) 1.375 2.946 ( -2.196 0.000 0.000) 2.196 2.946 ( 2.196 0.000 0.000) 2.196 2.973 ( -1.474 0.000 0.000) 1.474 2.973 ( 1.474 0.000 0.000) 1.474 2.992 ( -0.220 0.000 0.000) 0.220 2.992 ( 0.220 0.000 0.000) 0.220 3.010 ( -0.892 0.000 0.000) 0.892 3.010 ( 0.892 0.000 0.000) 0.892 3.052 ( -4.673 0.000 0.000) 4.673 3.052 ( 4.673 0.000 0.000) 4.673 3.083 ( -1.928 0.000 0.000) 1.928 3.083 ( 1.928 0.000 0.000) 1.928 3.115 ( -1.466 0.000 0.000) 1.466 3.115 ( 1.466 0.000 0.000) 1.466 3.117 ( -0.089 0.000 0.000) 0.089 3.117 ( 0.089 0.000 0.000) 0.089 3.158 ( -0.495 0.000 0.000) 0.495 3.158 ( 0.495 0.000 0.000) 0.495 3.167 ( -0.632 0.000 0.000) 0.632 3.167 ( 0.632 0.000 0.000) 0.632 3.224 ( -1.747 0.000 0.000) 1.747 3.224 ( 1.747 0.000 0.000) 1.747 3.322 ( -2.015 0.000 0.000) 2.015 3.322 ( 2.015 0.000 0.000) 2.015 3.382 ( -1.352 0.000 0.000) 1.352 3.382 ( 1.352 0.000 0.000) 1.352 3.601 ( -9.720 0.000 0.000) 9.720 3.601 ( 9.720 0.000 0.000) 9.720 3.784 ( -2.039 0.000 0.000) 2.039 3.784 ( 2.039 0.000 0.000) 2.039 3.787 ( -0.892 0.000 0.000) 0.892 3.787 ( 0.892 0.000 0.000) 0.892 3.844 ( -2.853 0.000 0.000) 2.853 3.844 ( 2.853 0.000 0.000) 2.853 3.882 ( -1.190 0.000 0.000) 1.190 3.882 ( 1.190 0.000 0.000) 1.190 4.383 ( -0.274 0.000 0.000) 0.274 4.383 ( 0.274 0.000 0.000) 0.274 4.558 ( -7.325 0.000 0.000) 7.325 4.558 ( 7.325 0.000 0.000) 7.325 5.777 ( -0.019 0.000 0.000) 0.019 5.777 ( 0.019 0.000 0.000) 0.019 5.785 ( -0.380 0.000 0.000) 0.380 5.785 ( 0.380 0.000 0.000) 0.380 5.797 ( -0.293 0.000 0.000) 0.293 5.797 ( 0.293 0.000 0.000) 0.293 5.813 ( -0.490 0.000 0.000) 0.490 5.813 ( 0.490 0.000 0.000) 0.490 6.184 ( -0.553 0.000 0.000) 0.553 6.184 ( 0.553 0.000 0.000) 0.553 6.261 ( -1.436 0.000 0.000) 1.436 6.261 ( 1.436 0.000 0.000) 1.436 6.294 ( -5.419 0.000 0.000) 5.419 6.294 ( 5.419 0.000 0.000) 5.419 6.376 ( -2.229 0.000 0.000) 2.229 6.376 ( 2.229 0.000 0.000) 2.229 6.562 ( -0.130 0.000 0.000) 0.130 6.562 ( 0.130 0.000 0.000) 0.130 6.647 ( -1.274 0.000 0.000) 1.274 6.647 ( 1.274 0.000 0.000) 1.274 6.786 ( -5.663 0.000 0.000) 5.663 6.786 ( 5.663 0.000 0.000) 5.663 6.845 ( -0.031 0.000 0.000) 0.031 6.845 ( 0.031 0.000 0.000) 0.031 7.054 ( -1.555 0.000 0.000) 1.555 7.054 ( 1.555 0.000 0.000) 1.555 7.069 ( -0.540 0.000 0.000) 0.540 7.069 ( 0.540 0.000 0.000) 0.540 7.153 ( -2.177 0.000 0.000) 2.177 7.153 ( 2.177 0.000 0.000) 2.177 7.165 ( -0.412 0.000 0.000) 0.412 7.165 ( 0.412 0.000 0.000) 0.412 7.234 ( -0.358 0.000 0.000) 0.358 7.234 ( 0.358 0.000 0.000) 0.358 7.288 ( -2.791 0.000 0.000) 2.791 7.288 ( 2.791 0.000 0.000) 2.791 7.301 ( -0.014 0.000 0.000) 0.014 7.301 ( 0.014 0.000 0.000) 0.014 7.345 ( -0.183 0.000 0.000) 0.183 7.345 ( 0.183 0.000 0.000) 0.183 8.146 ( -0.121 0.000 0.000) 0.121 8.146 ( 0.121 0.000 0.000) 0.121 8.149 ( -0.001 0.000 0.000) 0.001 8.149 ( 0.001 0.000 0.000) 0.001 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 6.063 4.463 0.000) 7.529 0.310 ( 3.977 6.907 0.000) 7.970 0.405 ( -0.752 -1.039 0.000) 1.282 0.429 ( -0.726 1.189 0.000) 1.393 0.463 ( 0.476 0.065 0.000) 0.480 0.471 ( -1.924 -0.286 0.000) 1.945 0.471 ( -0.994 -0.589 0.000) 1.155 0.495 ( 0.970 -4.151 0.000) 4.263 0.516 ( -1.973 -1.436 0.000) 2.441 0.524 ( 3.738 2.149 0.000) 4.312 0.557 ( 1.163 2.223 0.000) 2.509 0.564 ( -1.958 1.471 0.000) 2.449 0.602 ( -1.933 1.960 0.000) 2.753 0.604 ( 1.619 -3.671 0.000) 4.013 0.626 ( -0.003 1.548 0.000) 1.548 0.642 ( 0.722 -0.050 0.000) 0.723 0.651 ( 3.253 2.578 0.000) 4.151 0.653 ( -1.303 -0.114 0.000) 1.308 0.659 ( 0.803 -4.176 0.000) 4.253 0.708 ( -1.957 -1.507 0.000) 2.470 0.708 ( -1.444 -1.884 0.000) 2.374 0.721 ( -3.170 -0.055 0.000) 3.171 0.753 ( -1.361 -2.047 0.000) 2.458 0.781 ( -0.778 -2.217 0.000) 2.349 0.790 ( -1.621 -1.526 0.000) 2.226 0.791 ( -2.615 -5.149 0.000) 5.775 0.800 ( -1.974 -0.089 0.000) 1.976 0.841 ( -2.590 1.100 0.000) 2.814 0.851 ( -1.881 2.106 0.000) 2.824 0.855 ( 0.243 -1.500 0.000) 1.520 0.855 ( -0.859 -1.675 0.000) 1.882 0.863 ( 1.773 -1.040 0.000) 2.056 0.877 ( 1.892 1.986 0.000) 2.743 0.902 ( 2.751 0.291 0.000) 2.767 0.914 ( 0.435 -0.761 0.000) 0.877 0.915 ( 0.441 -0.124 0.000) 0.458 0.935 ( 2.117 -1.459 0.000) 2.571 0.943 ( -1.557 2.902 0.000) 3.293 0.960 ( 2.825 0.357 0.000) 2.847 0.963 ( -1.534 0.284 0.000) 1.560 0.970 ( -1.282 0.828 0.000) 1.526 0.998 ( 0.491 0.728 0.000) 0.878 1.000 ( 1.146 0.566 0.000) 1.278 1.010 ( 1.043 1.512 0.000) 1.837 1.011 ( 0.513 2.024 0.000) 2.088 1.013 ( 1.520 1.636 0.000) 2.233 1.033 ( -0.375 -1.149 0.000) 1.209 1.055 ( -0.758 0.879 0.000) 1.161 1.067 ( 0.184 0.979 0.000) 0.996 1.080 ( 1.313 1.128 0.000) 1.731 1.096 ( 1.618 3.010 0.000) 3.417 1.110 ( 1.497 -0.058 0.000) 1.498 1.112 ( 0.429 -1.033 0.000) 1.118 1.124 ( -1.734 -0.033 0.000) 1.734 1.130 ( 1.527 0.685 0.000) 1.673 1.167 ( -0.212 0.885 0.000) 0.910 1.192 ( 2.155 0.281 0.000) 2.173 1.203 ( 1.919 -0.537 0.000) 1.993 1.221 ( -0.021 0.549 0.000) 0.549 1.229 ( -0.700 0.539 0.000) 0.884 1.231 ( 0.367 0.578 0.000) 0.685 1.265 ( -0.979 1.701 0.000) 1.962 1.286 ( 2.956 0.001 0.000) 2.956 1.304 ( 1.101 2.324 0.000) 2.571 1.318 ( -3.275 -1.685 0.000) 3.683 1.336 ( -0.321 -1.629 0.000) 1.661 1.353 ( -0.829 -1.078 0.000) 1.360 1.374 ( 1.062 1.226 0.000) 1.622 1.407 ( -1.592 0.481 0.000) 1.663 1.419 ( 2.216 -2.856 0.000) 3.615 1.427 ( -0.333 -0.179 0.000) 0.378 1.453 ( -1.064 -0.448 0.000) 1.155 1.484 ( -1.615 0.133 0.000) 1.620 1.496 ( 0.739 2.455 0.000) 2.564 1.513 ( 2.361 -0.972 0.000) 2.553 1.527 ( 1.461 0.586 0.000) 1.574 1.562 ( -0.158 1.129 0.000) 1.140 1.572 ( -1.708 -0.667 0.000) 1.833 1.581 ( -1.461 -0.371 0.000) 1.507 1.590 ( 0.347 -1.392 0.000) 1.435 1.599 ( -0.194 0.037 0.000) 0.197 1.603 ( -0.154 -0.769 0.000) 0.784 1.615 ( -1.756 0.700 0.000) 1.890 1.634 ( 0.573 -1.683 0.000) 1.778 1.672 ( 0.601 1.237 0.000) 1.375 1.696 ( 0.825 0.944 0.000) 1.253 1.729 ( -0.369 -0.084 0.000) 0.378 1.729 ( 0.198 0.155 0.000) 0.252 1.739 ( -0.029 -0.116 0.000) 0.119 1.740 ( -0.148 1.238 0.000) 1.247 1.757 ( -0.468 -0.911 0.000) 1.025 1.766 ( 3.585 -0.368 0.000) 3.604 1.786 ( -0.775 1.502 0.000) 1.690 1.803 ( 1.923 4.985 0.000) 5.343 1.848 ( 2.451 -2.064 0.000) 3.204 1.853 ( -0.095 0.322 0.000) 0.336 1.868 ( 1.113 0.817 0.000) 1.381 1.886 ( 0.807 0.232 0.000) 0.840 1.890 ( 0.094 0.792 0.000) 0.797 1.924 ( 1.126 -0.236 0.000) 1.150 1.933 ( -2.756 3.419 0.000) 4.391 1.946 ( -0.653 -0.397 0.000) 0.765 1.953 ( 2.141 -1.295 0.000) 2.503 1.969 ( 2.018 -1.146 0.000) 2.321 1.980 ( -1.362 1.860 0.000) 2.306 2.040 ( -2.605 -1.165 0.000) 2.854 2.047 ( -0.381 -1.592 0.000) 1.637 2.071 ( -1.093 -0.960 0.000) 1.455 2.072 ( 1.200 0.376 0.000) 1.258 2.297 ( -1.614 -9.832 0.000) 9.964 2.300 ( -10.343 -1.010 0.000) 10.392 2.391 ( -5.592 -6.104 0.000) 8.278 2.600 ( 1.231 1.916 0.000) 2.277 2.641 ( 0.357 -0.719 0.000) 0.803 2.669 ( 1.357 0.743 0.000) 1.547 2.674 ( 0.175 1.557 0.000) 1.567 2.685 ( -0.803 1.327 0.000) 1.551 2.710 ( -0.363 -0.340 0.000) 0.497 2.725 ( 0.756 -0.157 0.000) 0.773 2.739 ( -1.819 -1.646 0.000) 2.453 2.744 ( 0.084 -0.680 0.000) 0.685 2.759 ( 0.714 -0.725 0.000) 1.017 2.766 ( -0.212 -1.988 0.000) 2.000 2.779 ( -1.497 -0.145 0.000) 1.504 2.800 ( -0.559 -1.485 0.000) 1.586 2.818 ( 0.195 -3.411 0.000) 3.417 2.836 ( -2.560 0.826 0.000) 2.690 2.864 ( 0.665 1.405 0.000) 1.554 2.884 ( -0.712 -0.419 0.000) 0.826 2.888 ( 2.175 2.593 0.000) 3.384 2.932 ( 0.711 -1.724 0.000) 1.864 2.941 ( 4.004 2.516 0.000) 4.729 2.950 ( 1.603 2.719 0.000) 3.156 2.960 ( -2.473 2.231 0.000) 3.331 2.968 ( 0.283 -1.172 0.000) 1.205 2.979 ( 0.733 1.123 0.000) 1.341 2.994 ( -0.508 -1.078 0.000) 1.191 3.015 ( -0.036 -0.465 0.000) 0.466 3.022 ( -0.983 0.942 0.000) 1.361 3.027 ( -1.540 0.447 0.000) 1.603 3.052 ( 1.278 -1.613 0.000) 2.058 3.053 ( 1.956 1.773 0.000) 2.640 3.074 ( -0.165 -0.301 0.000) 0.343 3.089 ( 0.084 0.548 0.000) 0.554 3.108 ( 2.894 2.902 0.000) 4.098 3.117 ( -0.049 0.881 0.000) 0.882 3.120 ( 0.377 0.774 0.000) 0.861 3.133 ( 1.167 -0.285 0.000) 1.202 3.144 ( 0.094 0.184 0.000) 0.206 3.159 ( 1.136 0.483 0.000) 1.235 3.161 ( 0.157 0.539 0.000) 0.561 3.186 ( -1.584 -1.647 0.000) 2.286 3.246 ( -1.529 -0.713 0.000) 1.687 3.275 ( 1.877 -2.091 0.000) 2.810 3.281 ( -1.336 0.942 0.000) 1.635 3.337 ( -2.215 -1.719 0.000) 2.803 3.361 ( 4.887 1.613 0.000) 5.146 3.393 ( 1.328 7.247 0.000) 7.367 3.411 ( 3.256 0.586 0.000) 3.308 3.675 ( -1.465 -1.474 0.000) 2.078 3.771 ( 0.225 0.352 0.000) 0.417 3.787 ( -0.139 0.625 0.000) 0.640 3.788 ( 0.722 -0.263 0.000) 0.769 3.803 ( 0.828 1.099 0.000) 1.376 3.850 ( -4.063 -4.103 0.000) 5.775 3.877 ( -1.624 -1.458 0.000) 2.183 3.878 ( -1.543 -1.643 0.000) 2.254 3.903 ( -1.065 -1.166 0.000) 1.579 4.387 ( 1.472 1.158 0.000) 1.873 4.420 ( -0.115 4.811 0.000) 4.812 4.421 ( 4.539 -0.099 0.000) 4.540 4.641 ( -4.192 -4.190 0.000) 5.927 5.777 ( -0.054 -0.023 0.000) 0.059 5.778 ( -0.150 0.058 0.000) 0.161 5.785 ( 0.239 -0.350 0.000) 0.424 5.788 ( 0.119 0.507 0.000) 0.520 5.791 ( -0.312 -0.416 0.000) 0.520 5.802 ( -0.195 0.296 0.000) 0.355 5.804 ( 0.278 -0.147 0.000) 0.314 5.819 ( -0.329 -0.340 0.000) 0.473 6.185 ( -0.043 0.809 0.000) 0.810 6.201 ( -0.882 1.236 0.000) 1.518 6.203 ( 2.222 -0.153 0.000) 2.227 6.240 ( 2.787 2.001 0.000) 3.431 6.271 ( 2.332 2.075 0.000) 3.122 6.348 ( -4.441 -3.237 0.000) 5.495 6.396 ( -1.558 -4.641 0.000) 4.895 6.411 ( -3.593 -1.631 0.000) 3.946 6.563 ( 0.221 0.794 0.000) 0.824 6.575 ( -0.900 2.612 0.000) 2.763 6.633 ( 5.299 -2.348 0.000) 5.796 6.644 ( 1.814 2.474 0.000) 3.068 6.683 ( 1.581 4.766 0.000) 5.022 6.833 ( -3.232 -2.087 0.000) 3.847 6.852 ( -1.582 -2.326 0.000) 2.813 6.864 ( -1.092 -1.323 0.000) 1.716 7.047 ( 0.562 -0.182 0.000) 0.591 7.059 ( 0.282 1.416 0.000) 1.444 7.081 ( -0.202 0.202 0.000) 0.286 7.093 ( 0.108 -1.248 0.000) 1.253 7.145 ( -0.814 1.963 0.000) 2.125 7.149 ( 1.591 -1.225 0.000) 2.008 7.165 ( -0.142 0.259 0.000) 0.295 7.176 ( -1.093 -0.633 0.000) 1.263 7.211 ( 2.143 1.112 0.000) 2.414 7.233 ( 0.298 2.296 0.000) 2.315 7.241 ( 2.745 1.447 0.000) 3.103 7.309 ( -1.226 -1.371 0.000) 1.840 7.317 ( -1.360 -1.051 0.000) 1.719 7.329 ( 0.266 -1.141 0.000) 1.172 7.330 ( -1.297 0.088 0.000) 1.300 7.340 ( -0.275 -0.418 0.000) 0.500 8.145 ( 0.089 0.089 0.000) 0.125 8.148 ( 0.032 -0.060 0.000) 0.068 8.148 ( -0.059 0.032 0.000) 0.067 8.149 ( 0.005 0.005 0.000) 0.007 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -1.534 2.046 0.000) 2.557 0.329 ( 1.534 2.046 0.000) 2.557 0.404 ( -2.242 2.856 0.000) 3.631 0.404 ( 2.242 2.856 0.000) 3.631 0.458 ( -0.416 -0.157 0.000) 0.445 0.458 ( 0.416 -0.157 0.000) 0.445 0.494 ( -1.365 0.211 0.000) 1.381 0.494 ( 1.365 0.211 0.000) 1.381 0.526 ( -1.316 -0.114 0.000) 1.321 0.526 ( 1.316 -0.114 0.000) 1.321 0.562 ( -3.693 0.374 0.000) 3.712 0.562 ( 3.693 0.374 0.000) 3.712 0.587 ( -3.397 -2.694 0.000) 4.336 0.587 ( 3.397 -2.694 0.000) 4.336 0.623 ( -3.242 0.010 0.000) 3.242 0.623 ( 3.242 0.010 0.000) 3.242 0.658 ( -2.072 -1.592 0.000) 2.613 0.658 ( 2.072 -1.592 0.000) 2.613 0.679 ( -0.634 -1.603 0.000) 1.724 0.679 ( 0.634 -1.603 0.000) 1.724 0.712 ( -3.336 -2.836 0.000) 4.378 0.712 ( 3.336 -2.836 0.000) 4.378 0.736 ( -1.211 -1.390 0.000) 1.844 0.736 ( 1.211 -1.390 0.000) 1.844 0.776 ( -0.162 0.131 0.000) 0.208 0.776 ( 0.162 0.131 0.000) 0.208 0.814 ( -5.500 3.035 0.000) 6.282 0.814 ( 5.500 3.035 0.000) 6.282 0.823 ( -0.127 -0.363 0.000) 0.384 0.823 ( 0.127 -0.363 0.000) 0.384 0.858 ( -0.591 0.516 0.000) 0.785 0.858 ( 0.591 0.516 0.000) 0.785 0.921 ( -0.070 0.569 0.000) 0.574 0.921 ( 0.070 0.569 0.000) 0.574 0.933 ( -1.054 -2.094 0.000) 2.345 0.933 ( 1.054 -2.094 0.000) 2.345 0.963 ( -0.133 0.164 0.000) 0.211 0.963 ( 0.133 0.164 0.000) 0.211 0.977 ( -1.237 0.072 0.000) 1.239 0.977 ( 1.237 0.072 0.000) 1.239 0.988 ( -1.249 0.239 0.000) 1.272 0.988 ( 1.249 0.239 0.000) 1.272 1.010 ( -1.542 0.842 0.000) 1.757 1.010 ( 1.542 0.842 0.000) 1.757 1.024 ( -1.964 0.739 0.000) 2.099 1.024 ( 1.964 0.739 0.000) 2.099 1.046 ( -4.342 -0.332 0.000) 4.355 1.046 ( 4.342 -0.332 0.000) 4.355 1.071 ( -0.217 1.543 0.000) 1.558 1.071 ( 0.217 1.543 0.000) 1.558 1.074 ( -0.184 -0.140 0.000) 0.231 1.074 ( 0.184 -0.140 0.000) 0.231 1.134 ( -0.415 -0.318 0.000) 0.523 1.134 ( 0.415 -0.318 0.000) 0.523 1.167 ( -0.312 1.300 0.000) 1.336 1.167 ( 0.312 1.300 0.000) 1.336 1.203 ( -2.623 1.351 0.000) 2.950 1.203 ( 2.623 1.351 0.000) 2.950 1.234 ( -0.177 1.118 0.000) 1.132 1.234 ( 0.177 1.118 0.000) 1.132 1.237 ( -0.699 -0.073 0.000) 0.703 1.237 ( 0.699 -0.073 0.000) 0.703 1.291 ( -2.771 -1.782 0.000) 3.295 1.291 ( 2.771 -1.782 0.000) 3.295 1.326 ( -0.251 0.004 0.000) 0.251 1.326 ( 0.251 0.004 0.000) 0.251 1.389 ( -0.846 1.225 0.000) 1.489 1.389 ( 0.846 1.225 0.000) 1.489 1.399 ( -3.736 0.052 0.000) 3.737 1.399 ( 3.736 0.052 0.000) 3.737 1.441 ( -1.006 -0.570 0.000) 1.156 1.441 ( 1.006 -0.570 0.000) 1.156 1.501 ( -3.405 -0.323 0.000) 3.421 1.501 ( 3.405 -0.323 0.000) 3.421 1.514 ( -1.500 0.913 0.000) 1.756 1.514 ( 1.500 0.913 0.000) 1.756 1.563 ( -0.066 1.301 0.000) 1.303 1.563 ( 0.066 1.301 0.000) 1.303 1.583 ( -0.342 -0.426 0.000) 0.547 1.583 ( 0.342 -0.426 0.000) 0.547 1.601 ( -0.172 0.451 0.000) 0.482 1.601 ( 0.172 0.451 0.000) 0.482 1.612 ( -2.403 -1.335 0.000) 2.749 1.612 ( 2.403 -1.335 0.000) 2.749 1.697 ( -1.581 0.147 0.000) 1.588 1.697 ( 1.581 0.147 0.000) 1.588 1.723 ( -0.244 0.890 0.000) 0.923 1.723 ( 0.244 0.890 0.000) 0.923 1.742 ( -0.088 -0.578 0.000) 0.584 1.742 ( 0.088 -0.578 0.000) 0.584 1.747 ( -0.213 0.539 0.000) 0.580 1.747 ( 0.213 0.539 0.000) 0.580 1.836 ( -2.181 1.706 0.000) 2.769 1.836 ( 2.181 1.706 0.000) 2.769 1.863 ( -1.902 2.276 0.000) 2.966 1.863 ( 1.902 2.276 0.000) 2.966 1.892 ( -0.664 -0.342 0.000) 0.747 1.892 ( 0.664 -0.342 0.000) 0.747 1.911 ( -1.257 1.299 0.000) 1.808 1.911 ( 1.257 1.299 0.000) 1.808 1.926 ( -4.245 1.200 0.000) 4.411 1.926 ( 4.245 1.200 0.000) 4.411 1.963 ( -1.653 -1.098 0.000) 1.985 1.963 ( 1.653 -1.098 0.000) 1.985 2.007 ( -0.759 -1.986 0.000) 2.126 2.007 ( 0.759 -1.986 0.000) 2.126 2.047 ( -0.492 -1.195 0.000) 1.292 2.047 ( 0.492 -1.195 0.000) 1.292 2.133 ( -5.553 0.238 0.000) 5.558 2.133 ( 5.553 0.238 0.000) 5.558 2.297 ( -2.698 -6.760 0.000) 7.278 2.297 ( 2.698 -6.760 0.000) 7.278 2.644 ( -2.531 -1.845 0.000) 3.132 2.644 ( 2.531 -1.845 0.000) 3.132 2.674 ( -0.292 1.207 0.000) 1.242 2.674 ( 0.292 1.207 0.000) 1.242 2.685 ( -0.222 -1.012 0.000) 1.036 2.685 ( 0.222 -1.012 0.000) 1.036 2.710 ( -0.227 -0.433 0.000) 0.489 2.710 ( 0.227 -0.433 0.000) 0.489 2.750 ( -1.252 -0.195 0.000) 1.267 2.750 ( 1.252 -0.195 0.000) 1.267 2.774 ( -2.383 0.788 0.000) 2.510 2.774 ( 2.383 0.788 0.000) 2.510 2.812 ( -0.027 -1.201 0.000) 1.201 2.812 ( 0.027 -1.201 0.000) 1.201 2.836 ( -3.121 -2.506 0.000) 4.003 2.836 ( 3.121 -2.506 0.000) 4.003 2.898 ( -2.392 2.336 0.000) 3.343 2.898 ( 2.392 2.336 0.000) 3.343 2.937 ( -2.030 0.146 0.000) 2.035 2.937 ( 2.030 0.146 0.000) 2.035 2.970 ( -1.440 -0.163 0.000) 1.449 2.970 ( 1.440 -0.163 0.000) 1.449 2.985 ( -1.839 1.989 0.000) 2.709 2.985 ( 1.839 1.989 0.000) 2.709 2.997 ( -0.539 0.842 0.000) 0.999 2.997 ( 0.539 0.842 0.000) 0.999 3.026 ( -0.070 0.959 0.000) 0.961 3.026 ( 0.070 0.959 0.000) 0.961 3.067 ( -0.678 -0.468 0.000) 0.824 3.067 ( 0.678 -0.468 0.000) 0.824 3.076 ( -0.842 2.017 0.000) 2.186 3.076 ( 0.842 2.017 0.000) 2.186 3.120 ( -0.626 -0.217 0.000) 0.662 3.120 ( 0.626 -0.217 0.000) 0.662 3.130 ( -0.945 0.395 0.000) 1.024 3.130 ( 0.945 0.395 0.000) 1.024 3.157 ( -0.223 0.185 0.000) 0.290 3.157 ( 0.223 0.185 0.000) 0.290 3.179 ( -1.444 -0.116 0.000) 1.449 3.179 ( 1.444 -0.116 0.000) 1.449 3.243 ( -2.194 1.707 0.000) 2.780 3.243 ( 2.194 1.707 0.000) 2.780 3.301 ( -1.312 -1.451 0.000) 1.956 3.301 ( 1.312 -1.451 0.000) 1.956 3.402 ( -0.490 2.740 0.000) 2.783 3.402 ( 0.490 2.740 0.000) 2.783 3.573 ( -8.943 -2.890 0.000) 9.399 3.573 ( 8.943 -2.890 0.000) 9.399 3.783 ( -0.699 -0.305 0.000) 0.763 3.783 ( 0.699 -0.305 0.000) 0.763 3.787 ( -1.029 -0.062 0.000) 1.031 3.787 ( 1.029 -0.062 0.000) 1.031 3.839 ( -2.113 0.137 0.000) 2.118 3.839 ( 2.113 0.137 0.000) 2.118 3.878 ( -1.152 -0.604 0.000) 1.300 3.878 ( 1.152 -0.604 0.000) 1.300 4.411 ( -0.823 2.597 0.000) 2.724 4.411 ( 0.823 2.597 0.000) 2.724 4.534 ( -6.165 -2.346 0.000) 6.597 4.534 ( 6.165 -2.346 0.000) 6.597 5.776 ( -0.037 0.042 0.000) 0.056 5.776 ( 0.037 0.042 0.000) 0.056 5.786 ( -0.154 -0.122 0.000) 0.197 5.786 ( 0.154 -0.122 0.000) 0.197 5.796 ( -0.425 0.151 0.000) 0.451 5.796 ( 0.425 0.151 0.000) 0.451 5.811 ( -0.418 -0.220 0.000) 0.472 5.811 ( 0.418 -0.220 0.000) 0.472 6.188 ( -0.433 0.839 0.000) 0.944 6.188 ( 0.433 0.839 0.000) 0.944 6.264 ( -3.737 -0.987 0.000) 3.865 6.264 ( 3.737 -0.987 0.000) 3.865 6.301 ( -1.848 1.213 0.000) 2.210 6.301 ( 1.848 1.213 0.000) 2.210 6.357 ( -0.696 -1.504 0.000) 1.657 6.357 ( 0.696 -1.504 0.000) 1.657 6.566 ( -0.150 1.349 0.000) 1.358 6.566 ( 0.150 1.349 0.000) 1.358 6.681 ( -1.145 0.656 0.000) 1.320 6.681 ( 1.145 0.656 0.000) 1.320 6.748 ( -5.015 -1.159 0.000) 5.147 6.748 ( 5.015 -1.159 0.000) 5.147 6.838 ( -0.742 -1.256 0.000) 1.459 6.838 ( 0.742 -1.256 0.000) 1.459 7.061 ( -0.558 0.721 0.000) 0.911 7.061 ( 0.558 0.721 0.000) 0.911 7.086 ( -0.836 0.939 0.000) 1.257 7.086 ( 0.836 0.939 0.000) 1.257 7.147 ( -1.002 -0.137 0.000) 1.012 7.147 ( 1.002 -0.137 0.000) 1.012 7.168 ( -0.195 0.005 0.000) 0.195 7.168 ( 0.195 0.005 0.000) 0.195 7.243 ( -0.130 0.841 0.000) 0.851 7.243 ( 0.130 0.841 0.000) 0.851 7.290 ( -0.567 -0.704 0.000) 0.904 7.290 ( 0.567 -0.704 0.000) 0.904 7.293 ( -2.216 0.244 0.000) 2.229 7.293 ( 2.216 0.244 0.000) 2.229 7.335 ( -0.299 -0.939 0.000) 0.985 7.335 ( 0.299 -0.939 0.000) 0.985 8.147 ( -0.104 0.060 0.000) 0.121 8.147 ( 0.104 0.060 0.000) 0.121 8.149 ( -0.019 -0.029 0.000) 0.035 8.149 ( 0.019 -0.029 0.000) 0.035 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 3.414 -1.390 0.000) 3.686 0.368 ( 3.414 1.390 0.000) 3.686 0.379 ( 1.211 -6.466 0.000) 6.579 0.379 ( 1.211 6.466 0.000) 6.579 0.476 ( 0.441 -2.884 0.000) 2.918 0.476 ( 0.441 2.884 0.000) 2.918 0.489 ( -1.227 -1.001 0.000) 1.583 0.489 ( -1.227 1.001 0.000) 1.583 0.505 ( 1.385 -3.605 0.000) 3.862 0.505 ( 1.385 3.605 0.000) 3.862 0.556 ( -1.244 -3.983 0.000) 4.173 0.556 ( -1.244 3.983 0.000) 4.173 0.609 ( -1.515 -1.219 0.000) 1.944 0.609 ( -1.515 1.219 0.000) 1.944 0.632 ( -0.221 -3.710 0.000) 3.717 0.632 ( -0.221 3.710 0.000) 3.717 0.643 ( -0.328 -2.626 0.000) 2.646 0.643 ( -0.328 2.626 0.000) 2.646 0.672 ( -2.727 -4.606 0.000) 5.353 0.672 ( -2.727 4.606 0.000) 5.353 0.701 ( -0.792 -2.590 0.000) 2.709 0.701 ( -0.792 2.590 0.000) 2.709 0.720 ( -2.364 -0.945 0.000) 2.546 0.720 ( -2.364 0.945 0.000) 2.546 0.796 ( 2.244 -4.467 0.000) 4.999 0.796 ( 2.244 4.467 0.000) 4.999 0.798 ( -1.219 -2.515 0.000) 2.795 0.798 ( -1.219 2.515 0.000) 2.795 0.850 ( -0.640 -2.473 0.000) 2.554 0.850 ( -0.640 2.473 0.000) 2.554 0.873 ( 2.284 -1.907 0.000) 2.975 0.873 ( 2.284 1.907 0.000) 2.975 0.893 ( 0.091 -0.875 0.000) 0.880 0.893 ( 0.091 0.875 0.000) 0.880 0.900 ( -0.975 -1.242 0.000) 1.579 0.900 ( -0.975 1.242 0.000) 1.579 0.959 ( 0.647 -1.369 0.000) 1.514 0.959 ( 0.647 1.369 0.000) 1.514 0.974 ( -1.382 -0.620 0.000) 1.515 0.974 ( -1.382 0.620 0.000) 1.515 0.985 ( -0.491 -2.101 0.000) 2.157 0.985 ( -0.491 2.101 0.000) 2.157 1.024 ( 0.558 -1.136 0.000) 1.265 1.024 ( 0.558 1.136 0.000) 1.265 1.025 ( 2.164 -2.571 0.000) 3.361 1.025 ( 2.164 2.571 0.000) 3.361 1.059 ( -0.887 -1.273 0.000) 1.551 1.059 ( -0.887 1.273 0.000) 1.551 1.087 ( 1.016 -0.250 0.000) 1.046 1.087 ( 1.016 0.250 0.000) 1.046 1.112 ( -0.594 -1.540 0.000) 1.651 1.112 ( -0.594 1.540 0.000) 1.651 1.149 ( 0.166 -2.369 0.000) 2.374 1.149 ( 0.166 2.369 0.000) 2.374 1.150 ( 3.230 -5.741 0.000) 6.587 1.150 ( 3.230 5.741 0.000) 6.587 1.188 ( 0.047 -3.658 0.000) 3.659 1.188 ( 0.047 3.658 0.000) 3.659 1.230 ( 0.080 -1.181 0.000) 1.184 1.230 ( 0.080 1.181 0.000) 1.184 1.242 ( 1.371 -3.163 0.000) 3.447 1.242 ( 1.371 3.163 0.000) 3.447 1.301 ( -1.344 -1.874 0.000) 2.306 1.301 ( -1.344 1.874 0.000) 2.306 1.309 ( -1.269 -1.926 0.000) 2.307 1.309 ( -1.269 1.926 0.000) 2.307 1.374 ( 0.038 -3.809 0.000) 3.810 1.374 ( 0.038 3.809 0.000) 3.810 1.399 ( 1.909 -0.488 0.000) 1.970 1.399 ( 1.909 0.488 0.000) 1.970 1.439 ( -0.697 -1.094 0.000) 1.297 1.439 ( -0.697 1.094 0.000) 1.297 1.501 ( -0.948 -1.506 0.000) 1.780 1.501 ( -0.948 1.506 0.000) 1.780 1.514 ( 2.140 -1.411 0.000) 2.563 1.514 ( 2.140 1.411 0.000) 2.563 1.572 ( -2.262 -0.508 0.000) 2.318 1.572 ( -2.262 0.508 0.000) 2.318 1.574 ( 1.777 -1.830 0.000) 2.551 1.574 ( 1.777 1.830 0.000) 2.551 1.602 ( 0.620 -1.294 0.000) 1.435 1.602 ( 0.620 1.294 0.000) 1.435 1.622 ( -0.732 -1.679 0.000) 1.831 1.622 ( -0.732 1.679 0.000) 1.831 1.695 ( 0.591 -2.854 0.000) 2.914 1.695 ( 0.591 2.854 0.000) 2.914 1.718 ( 0.118 -1.078 0.000) 1.085 1.718 ( 0.118 1.078 0.000) 1.085 1.746 ( -0.135 -0.589 0.000) 0.604 1.746 ( -0.135 0.589 0.000) 0.604 1.765 ( -0.625 -0.733 0.000) 0.963 1.765 ( -0.625 0.733 0.000) 0.963 1.804 ( 2.940 -1.592 0.000) 3.343 1.804 ( 2.940 1.592 0.000) 3.343 1.863 ( 0.411 -0.729 0.000) 0.837 1.863 ( 0.411 0.729 0.000) 0.837 1.901 ( 1.044 -1.766 0.000) 2.051 1.901 ( 1.044 1.766 0.000) 2.051 1.916 ( 1.396 -2.245 0.000) 2.644 1.916 ( 1.396 2.245 0.000) 2.644 1.935 ( 1.863 -2.375 0.000) 3.019 1.935 ( 1.863 2.375 0.000) 3.019 1.966 ( -0.668 -3.288 0.000) 3.355 1.966 ( -0.668 3.288 0.000) 3.355 2.000 ( -2.220 -2.235 0.000) 3.150 2.000 ( -2.220 2.235 0.000) 3.150 2.035 ( -1.937 -2.291 0.000) 3.000 2.035 ( -1.937 2.291 0.000) 3.000 2.138 ( 0.067 -5.561 0.000) 5.561 2.138 ( 0.067 5.561 0.000) 5.561 2.302 ( -6.632 -2.099 0.000) 6.956 2.302 ( -6.632 2.099 0.000) 6.956 2.660 ( -1.933 -2.719 0.000) 3.336 2.660 ( -1.933 2.719 0.000) 3.336 2.666 ( 0.067 -3.981 0.000) 3.982 2.666 ( 0.067 3.981 0.000) 3.982 2.694 ( -0.588 -1.474 0.000) 1.587 2.694 ( -0.588 1.474 0.000) 1.587 2.711 ( -0.285 -1.974 0.000) 1.994 2.711 ( -0.285 1.974 0.000) 1.994 2.744 ( 1.333 -0.102 0.000) 1.337 2.744 ( 1.333 0.102 0.000) 1.337 2.756 ( -0.096 -2.419 0.000) 2.421 2.756 ( -0.096 2.419 0.000) 2.421 2.781 ( -1.119 -0.466 0.000) 1.212 2.781 ( -1.119 0.466 0.000) 1.212 2.856 ( -2.222 -1.279 0.000) 2.563 2.856 ( -2.222 1.279 0.000) 2.563 2.901 ( 1.829 -1.801 0.000) 2.567 2.901 ( 1.829 1.801 0.000) 2.567 2.950 ( 0.501 -2.832 0.000) 2.876 2.950 ( 0.501 2.832 0.000) 2.876 2.970 ( 0.270 -0.671 0.000) 0.723 2.970 ( 0.270 0.671 0.000) 0.723 2.995 ( 2.137 -2.372 0.000) 3.193 2.995 ( 2.137 2.372 0.000) 3.193 3.001 ( 0.639 -0.400 0.000) 0.754 3.001 ( 0.639 0.400 0.000) 0.754 3.018 ( 2.003 -1.926 0.000) 2.779 3.018 ( 2.003 1.926 0.000) 2.779 3.044 ( -2.380 -1.053 0.000) 2.602 3.044 ( -2.380 1.053 0.000) 2.602 3.103 ( 1.602 -1.547 0.000) 2.227 3.103 ( 1.602 1.547 0.000) 2.227 3.124 ( 0.998 -1.833 0.000) 2.087 3.124 ( 0.998 1.833 0.000) 2.087 3.131 ( 0.253 -0.651 0.000) 0.699 3.131 ( 0.253 0.651 0.000) 0.699 3.158 ( 0.164 -0.922 0.000) 0.937 3.158 ( 0.164 0.922 0.000) 0.937 3.162 ( -0.312 -1.737 0.000) 1.765 3.162 ( -0.312 1.737 0.000) 1.765 3.239 ( 1.792 -0.728 0.000) 1.934 3.239 ( 1.792 0.728 0.000) 1.934 3.302 ( -1.591 -1.407 0.000) 2.123 3.302 ( -1.591 1.407 0.000) 2.123 3.402 ( 2.578 -1.519 0.000) 2.992 3.402 ( 2.578 1.519 0.000) 2.992 3.575 ( -2.766 -8.732 0.000) 9.160 3.575 ( -2.766 8.732 0.000) 9.160 3.783 ( -0.302 -0.777 0.000) 0.834 3.783 ( -0.302 0.777 0.000) 0.834 3.789 ( -0.080 -0.898 0.000) 0.901 3.789 ( -0.080 0.898 0.000) 0.901 3.840 ( 0.165 -2.005 0.000) 2.012 3.840 ( 0.165 2.005 0.000) 2.012 3.876 ( -0.636 -1.195 0.000) 1.354 3.876 ( -0.636 1.195 0.000) 1.354 4.411 ( 2.591 -0.977 0.000) 2.769 4.411 ( 2.591 0.977 0.000) 2.769 4.534 ( -2.338 -6.165 0.000) 6.593 4.534 ( -2.338 6.165 0.000) 6.593 5.779 ( 0.115 -0.219 0.000) 0.247 5.779 ( 0.115 0.219 0.000) 0.247 5.782 ( -0.179 -0.357 0.000) 0.400 5.782 ( -0.179 0.357 0.000) 0.400 5.798 ( 0.160 -0.460 0.000) 0.487 5.798 ( 0.160 0.460 0.000) 0.487 5.810 ( -0.243 -0.474 0.000) 0.533 5.810 ( -0.243 0.474 0.000) 0.533 6.198 ( 1.177 -0.408 0.000) 1.246 6.198 ( 1.177 0.408 0.000) 1.246 6.247 ( -1.128 -3.131 0.000) 3.328 6.247 ( -1.128 3.131 0.000) 3.328 6.303 ( 0.908 -4.270 0.000) 4.365 6.303 ( 0.908 4.270 0.000) 4.365 6.360 ( -1.372 -3.085 0.000) 3.376 6.360 ( -1.372 3.085 0.000) 3.376 6.589 ( 2.101 -1.812 0.000) 2.774 6.589 ( 2.101 1.812 0.000) 2.774 6.639 ( -0.677 -2.866 0.000) 2.945 6.639 ( -0.677 2.866 0.000) 2.945 6.780 ( -0.263 -4.652 0.000) 4.660 6.780 ( -0.263 4.652 0.000) 4.660 6.828 ( -1.605 -1.659 0.000) 2.308 6.828 ( -1.605 1.659 0.000) 2.308 7.063 ( 0.838 -1.469 0.000) 1.692 7.063 ( 0.838 1.469 0.000) 1.692 7.081 ( 0.763 -0.461 0.000) 0.891 7.081 ( 0.763 0.461 0.000) 0.891 7.150 ( -0.036 -1.301 0.000) 1.301 7.150 ( -0.036 1.301 0.000) 1.301 7.165 ( -0.024 -0.350 0.000) 0.351 7.165 ( -0.024 0.350 0.000) 0.351 7.246 ( 0.996 -1.774 0.000) 2.034 7.246 ( 0.996 1.774 0.000) 2.034 7.282 ( -0.647 -2.373 0.000) 2.459 7.282 ( -0.647 2.373 0.000) 2.459 7.300 ( 0.079 -1.314 0.000) 1.316 7.300 ( 0.079 1.314 0.000) 1.316 7.334 ( -0.989 -0.254 0.000) 1.021 7.334 ( -0.989 0.254 0.000) 1.021 8.147 ( 0.060 -0.105 0.000) 0.121 8.147 ( 0.060 0.105 0.000) 0.121 8.149 ( -0.029 -0.020 0.000) 0.035 8.149 ( -0.029 0.020 0.000) 0.035 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -0.239 -3.422 0.000) 3.430 0.389 ( 0.239 -3.422 0.000) 3.430 0.389 ( -0.239 3.422 0.000) 3.430 0.389 ( 0.239 3.422 0.000) 3.430 0.489 ( -0.536 -1.362 0.000) 1.464 0.489 ( 0.536 -1.362 0.000) 1.464 0.489 ( -0.536 1.362 0.000) 1.464 0.489 ( 0.536 1.362 0.000) 1.464 0.540 ( -0.250 -2.000 0.000) 2.015 0.540 ( 0.250 -2.000 0.000) 2.015 0.540 ( -0.250 2.000 0.000) 2.015 0.540 ( 0.250 2.000 0.000) 2.015 0.605 ( -1.669 -2.418 0.000) 2.938 0.605 ( 1.669 -2.418 0.000) 2.938 0.605 ( -1.669 2.418 0.000) 2.938 0.605 ( 1.669 2.418 0.000) 2.938 0.633 ( -0.484 -2.312 0.000) 2.362 0.633 ( 0.484 -2.312 0.000) 2.362 0.633 ( -0.484 2.312 0.000) 2.362 0.633 ( 0.484 2.312 0.000) 2.362 0.687 ( -0.426 -2.540 0.000) 2.576 0.687 ( 0.426 -2.540 0.000) 2.576 0.687 ( -0.426 2.540 0.000) 2.576 0.687 ( 0.426 2.540 0.000) 2.576 0.808 ( -1.708 -2.827 0.000) 3.303 0.808 ( 1.708 -2.827 0.000) 3.303 0.808 ( -1.708 2.827 0.000) 3.303 0.808 ( 1.708 2.827 0.000) 3.303 0.850 ( -1.486 -1.866 0.000) 2.385 0.850 ( 1.486 -1.866 0.000) 2.385 0.850 ( -1.486 1.866 0.000) 2.385 0.850 ( 1.486 1.866 0.000) 2.385 0.919 ( -1.497 -1.500 0.000) 2.119 0.919 ( 1.497 -1.500 0.000) 2.119 0.919 ( -1.497 1.500 0.000) 2.119 0.919 ( 1.497 1.500 0.000) 2.119 0.978 ( -0.935 -1.088 0.000) 1.435 0.978 ( 0.935 -1.088 0.000) 1.435 0.978 ( -0.935 1.088 0.000) 1.435 0.978 ( 0.935 1.088 0.000) 1.435 1.007 ( -3.726 -1.555 0.000) 4.038 1.007 ( -3.726 1.555 0.000) 4.038 1.007 ( 3.726 -1.555 0.000) 4.038 1.007 ( 3.726 1.555 0.000) 4.038 1.048 ( -2.425 -1.508 0.000) 2.856 1.048 ( 2.425 -1.508 0.000) 2.856 1.048 ( -2.425 1.508 0.000) 2.856 1.048 ( 2.425 1.508 0.000) 2.856 1.069 ( -0.908 -1.697 0.000) 1.925 1.069 ( 0.908 -1.697 0.000) 1.925 1.069 ( -0.908 1.697 0.000) 1.925 1.069 ( 0.908 1.697 0.000) 1.925 1.173 ( -1.043 -2.849 0.000) 3.033 1.173 ( 1.043 -2.849 0.000) 3.033 1.173 ( -1.043 2.849 0.000) 3.033 1.173 ( 1.043 2.849 0.000) 3.033 1.229 ( -0.321 -0.322 0.000) 0.455 1.229 ( 0.321 -0.322 0.000) 0.455 1.229 ( -0.321 0.322 0.000) 0.455 1.229 ( 0.321 0.322 0.000) 0.455 1.242 ( -3.927 -2.235 0.000) 4.518 1.242 ( 3.927 -2.235 0.000) 4.518 1.242 ( -3.927 2.235 0.000) 4.518 1.242 ( 3.927 2.235 0.000) 4.518 1.356 ( -2.918 -3.189 0.000) 4.322 1.356 ( 2.918 -3.189 0.000) 4.322 1.356 ( -2.918 3.189 0.000) 4.322 1.356 ( 2.918 3.189 0.000) 4.322 1.427 ( -0.345 -1.550 0.000) 1.588 1.427 ( 0.345 -1.550 0.000) 1.588 1.427 ( -0.345 1.550 0.000) 1.588 1.427 ( 0.345 1.550 0.000) 1.588 1.508 ( -2.178 -0.912 0.000) 2.361 1.508 ( -2.178 0.912 0.000) 2.361 1.508 ( 2.178 -0.912 0.000) 2.361 1.508 ( 2.178 0.912 0.000) 2.361 1.578 ( -1.984 -0.755 0.000) 2.123 1.578 ( -1.984 0.755 0.000) 2.123 1.578 ( 1.984 -0.755 0.000) 2.123 1.578 ( 1.984 0.755 0.000) 2.123 1.605 ( -0.530 -0.740 0.000) 0.910 1.605 ( 0.530 -0.740 0.000) 0.910 1.605 ( -0.530 0.740 0.000) 0.910 1.605 ( 0.530 0.740 0.000) 0.910 1.714 ( -0.976 -1.824 0.000) 2.069 1.714 ( 0.976 -1.824 0.000) 2.069 1.714 ( -0.976 1.824 0.000) 2.069 1.714 ( 0.976 1.824 0.000) 2.069 1.746 ( -0.269 -0.867 0.000) 0.908 1.746 ( 0.269 -0.867 0.000) 0.908 1.746 ( -0.269 0.867 0.000) 0.908 1.746 ( 0.269 0.867 0.000) 0.908 1.860 ( -1.397 -1.776 0.000) 2.260 1.860 ( 1.397 -1.776 0.000) 2.260 1.860 ( -1.397 1.776 0.000) 2.260 1.860 ( 1.397 1.776 0.000) 2.260 1.932 ( -0.413 -0.657 0.000) 0.776 1.932 ( 0.413 -0.657 0.000) 0.776 1.932 ( -0.413 0.657 0.000) 0.776 1.932 ( 0.413 0.657 0.000) 0.776 1.946 ( -2.018 -2.886 0.000) 3.522 1.946 ( 2.018 -2.886 0.000) 3.522 1.946 ( -2.018 2.886 0.000) 3.522 1.946 ( 2.018 2.886 0.000) 3.522 1.996 ( -2.021 -3.791 0.000) 4.296 1.996 ( 2.021 -3.791 0.000) 4.296 1.996 ( -2.021 3.791 0.000) 4.296 1.996 ( 2.021 3.791 0.000) 4.296 2.176 ( -4.619 -4.334 0.000) 6.334 2.176 ( 4.619 -4.334 0.000) 6.334 2.176 ( -4.619 4.334 0.000) 6.334 2.176 ( 4.619 4.334 0.000) 6.334 2.644 ( -0.572 -1.897 0.000) 1.981 2.644 ( 0.572 -1.897 0.000) 1.981 2.644 ( -0.572 1.897 0.000) 1.981 2.644 ( 0.572 1.897 0.000) 1.981 2.704 ( -0.606 -0.901 0.000) 1.086 2.704 ( 0.606 -0.901 0.000) 1.086 2.704 ( -0.606 0.901 0.000) 1.086 2.704 ( 0.606 0.901 0.000) 1.086 2.762 ( -0.691 -1.953 0.000) 2.071 2.762 ( 0.691 -1.953 0.000) 2.071 2.762 ( -0.691 1.953 0.000) 2.071 2.762 ( 0.691 1.953 0.000) 2.071 2.798 ( -3.323 -1.358 0.000) 3.589 2.798 ( -3.323 1.358 0.000) 3.589 2.798 ( 3.323 -1.358 0.000) 3.589 2.798 ( 3.323 1.358 0.000) 3.589 2.942 ( -1.666 -1.218 0.000) 2.064 2.942 ( 1.666 -1.218 0.000) 2.064 2.942 ( -1.666 1.218 0.000) 2.064 2.942 ( 1.666 1.218 0.000) 2.064 2.984 ( -1.220 -2.243 0.000) 2.553 2.984 ( 1.220 -2.243 0.000) 2.553 2.984 ( -1.220 2.243 0.000) 2.553 2.984 ( 1.220 2.243 0.000) 2.553 3.013 ( -0.581 -0.473 0.000) 0.749 3.013 ( 0.581 -0.473 0.000) 0.749 3.013 ( -0.581 0.473 0.000) 0.749 3.013 ( 0.581 0.473 0.000) 0.749 3.087 ( -2.627 -1.786 0.000) 3.176 3.087 ( 2.627 -1.786 0.000) 3.176 3.087 ( -2.627 1.786 0.000) 3.176 3.087 ( 2.627 1.786 0.000) 3.176 3.129 ( -0.065 -0.779 0.000) 0.782 3.129 ( 0.065 -0.779 0.000) 0.782 3.129 ( -0.065 0.779 0.000) 0.782 3.129 ( 0.065 0.779 0.000) 0.782 3.162 ( -0.027 -0.705 0.000) 0.706 3.162 ( 0.027 -0.705 0.000) 0.706 3.162 ( -0.027 0.705 0.000) 0.706 3.162 ( 0.027 0.705 0.000) 0.706 3.274 ( -1.336 -1.421 0.000) 1.950 3.274 ( 1.336 -1.421 0.000) 1.950 3.274 ( -1.336 1.421 0.000) 1.950 3.274 ( 1.336 1.421 0.000) 1.950 3.490 ( -5.377 -5.106 0.000) 7.415 3.490 ( 5.377 -5.106 0.000) 7.415 3.490 ( -5.377 5.106 0.000) 7.415 3.490 ( 5.377 5.106 0.000) 7.415 3.781 ( -0.234 -0.206 0.000) 0.311 3.781 ( 0.234 -0.206 0.000) 0.311 3.781 ( -0.234 0.206 0.000) 0.311 3.781 ( 0.234 0.206 0.000) 0.311 3.857 ( -1.160 -1.328 0.000) 1.764 3.857 ( 1.160 -1.328 0.000) 1.764 3.857 ( -1.160 1.328 0.000) 1.764 3.857 ( 1.160 1.328 0.000) 1.764 4.474 ( -3.445 -3.423 0.000) 4.857 4.474 ( 3.445 -3.423 0.000) 4.857 4.474 ( -3.445 3.423 0.000) 4.857 4.474 ( 3.445 3.423 0.000) 4.857 5.780 ( -0.063 -0.304 0.000) 0.310 5.780 ( 0.063 -0.304 0.000) 0.310 5.780 ( -0.063 0.304 0.000) 0.310 5.780 ( 0.063 0.304 0.000) 0.310 5.804 ( -0.385 -0.467 0.000) 0.605 5.804 ( 0.385 -0.467 0.000) 0.605 5.804 ( -0.385 0.467 0.000) 0.605 5.804 ( 0.385 0.467 0.000) 0.605 6.223 ( -1.269 -2.428 0.000) 2.740 6.223 ( 1.269 -2.428 0.000) 2.740 6.223 ( -1.269 2.428 0.000) 2.740 6.223 ( 1.269 2.428 0.000) 2.740 6.329 ( -1.606 -1.364 0.000) 2.107 6.329 ( 1.606 -1.364 0.000) 2.107 6.329 ( -1.606 1.364 0.000) 2.107 6.329 ( 1.606 1.364 0.000) 2.107 6.623 ( -1.132 -3.970 0.000) 4.129 6.623 ( 1.132 -3.970 0.000) 4.129 6.623 ( -1.132 3.970 0.000) 4.129 6.623 ( 1.132 3.970 0.000) 4.129 6.792 ( -1.550 -3.176 0.000) 3.534 6.792 ( 1.550 -3.176 0.000) 3.534 6.792 ( -1.550 3.176 0.000) 3.534 6.792 ( 1.550 3.176 0.000) 3.534 7.081 ( -0.760 -1.071 0.000) 1.313 7.081 ( 0.760 -1.071 0.000) 1.313 7.081 ( -0.760 1.071 0.000) 1.313 7.081 ( 0.760 1.071 0.000) 1.313 7.159 ( -0.662 -0.890 0.000) 1.109 7.159 ( 0.662 -0.890 0.000) 1.109 7.159 ( -0.662 0.890 0.000) 1.109 7.159 ( 0.662 0.890 0.000) 1.109 7.265 ( -0.903 -1.363 0.000) 1.635 7.265 ( 0.903 -1.363 0.000) 1.635 7.265 ( -0.903 1.363 0.000) 1.635 7.265 ( 0.903 1.363 0.000) 1.635 7.312 ( -1.056 -1.247 0.000) 1.634 7.312 ( 1.056 -1.247 0.000) 1.634 7.312 ( -1.056 1.247 0.000) 1.634 7.312 ( 1.056 1.247 0.000) 1.634 8.148 ( -0.063 -0.064 0.000) 0.090 8.148 ( 0.063 -0.064 0.000) 0.090 8.148 ( -0.063 0.064 0.000) 0.090 8.148 ( 0.063 0.064 0.000) 0.090 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 3.160 3.160 3.160) 5.474 0.339 ( 3.160 3.160 3.160) 5.474 0.421 ( 0.061 0.061 0.061) 0.106 0.421 ( 0.061 0.061 0.061) 0.106 0.439 ( -0.016 -0.016 -0.016) 0.027 0.469 ( -0.136 -0.136 -0.136) 0.236 0.469 ( -0.136 -0.136 -0.136) 0.236 0.473 ( -0.955 -0.955 -0.955) 1.653 0.523 ( -0.372 -0.372 -0.372) 0.644 0.523 ( -0.372 -0.372 -0.372) 0.644 0.573 ( -0.203 -0.203 -0.203) 0.352 0.573 ( -0.203 -0.203 -0.203) 0.352 0.580 ( -1.056 -1.056 -1.056) 1.829 0.604 ( -0.566 -0.566 -0.566) 0.980 0.618 ( -0.350 -0.350 -0.350) 0.606 0.618 ( -0.350 -0.350 -0.350) 0.606 0.638 ( -0.505 -0.505 -0.505) 0.876 0.638 ( -0.505 -0.505 -0.505) 0.876 0.667 ( 0.759 0.759 0.759) 1.314 0.714 ( -1.098 -1.098 -1.098) 1.901 0.730 ( 2.397 2.397 2.397) 4.151 0.747 ( 0.258 0.258 0.258) 0.447 0.751 ( -1.773 -1.773 -1.773) 3.070 0.751 ( -1.773 -1.773 -1.773) 3.070 0.770 ( -1.251 -1.251 -1.251) 2.167 0.770 ( -1.251 -1.251 -1.251) 2.167 0.810 ( -0.687 -0.687 -0.687) 1.190 0.810 ( -0.687 -0.687 -0.687) 1.190 0.830 ( -0.904 -0.904 -0.904) 1.566 0.830 ( -0.904 -0.904 -0.904) 1.566 0.831 ( -0.052 -0.052 -0.052) 0.090 0.861 ( -0.850 -0.850 -0.850) 1.473 0.897 ( -1.188 -1.188 -1.188) 2.058 0.897 ( -1.188 -1.188 -1.188) 2.058 0.924 ( 0.443 0.443 0.443) 0.767 0.925 ( 1.201 1.201 1.201) 2.081 0.925 ( 1.201 1.201 1.201) 2.081 0.942 ( 0.866 0.866 0.866) 1.500 0.951 ( 2.489 2.489 2.489) 4.311 0.972 ( 0.366 0.366 0.366) 0.633 0.972 ( 0.366 0.366 0.366) 0.633 0.991 ( 0.381 0.381 0.381) 0.660 0.997 ( -0.235 -0.235 -0.235) 0.407 0.997 ( -0.235 -0.235 -0.235) 0.407 1.018 ( 0.028 0.028 0.028) 0.048 1.058 ( -0.075 -0.075 -0.075) 0.129 1.060 ( -0.202 -0.202 -0.202) 0.351 1.060 ( -0.202 -0.202 -0.202) 0.351 1.068 ( 0.258 0.258 0.258) 0.447 1.089 ( 0.359 0.359 0.359) 0.621 1.089 ( 0.359 0.359 0.359) 0.621 1.107 ( -0.754 -0.754 -0.754) 1.307 1.107 ( -0.754 -0.754 -0.754) 1.307 1.144 ( 3.038 3.038 3.038) 5.263 1.144 ( 3.038 3.038 3.038) 5.263 1.167 ( 1.077 1.077 1.077) 1.865 1.207 ( -0.092 -0.092 -0.092) 0.160 1.207 ( -0.092 -0.092 -0.092) 0.160 1.210 ( 0.408 0.408 0.408) 0.707 1.251 ( 0.657 0.657 0.657) 1.138 1.251 ( 0.657 0.657 0.657) 1.138 1.268 ( 0.344 0.344 0.344) 0.595 1.304 ( 0.912 0.912 0.912) 1.580 1.304 ( 0.912 0.912 0.912) 1.580 1.332 ( -0.152 -0.152 -0.152) 0.263 1.332 ( -0.152 -0.152 -0.152) 0.263 1.348 ( -0.355 -0.355 -0.355) 0.614 1.384 ( 0.523 0.523 0.523) 0.906 1.384 ( 0.523 0.523 0.523) 0.906 1.396 ( -1.034 -1.034 -1.034) 1.792 1.446 ( -0.651 -0.651 -0.651) 1.127 1.468 ( -0.877 -0.877 -0.877) 1.519 1.493 ( 1.144 1.144 1.144) 1.982 1.493 ( 1.144 1.144 1.144) 1.982 1.531 ( 0.159 0.159 0.159) 0.276 1.531 ( 0.159 0.159 0.159) 0.276 1.544 ( 0.830 0.830 0.830) 1.438 1.575 ( -0.621 -0.621 -0.621) 1.075 1.575 ( -0.621 -0.621 -0.621) 1.075 1.579 ( -0.293 -0.293 -0.293) 0.507 1.589 ( -0.663 -0.663 -0.663) 1.148 1.589 ( -0.663 -0.663 -0.663) 1.148 1.629 ( -0.606 -0.606 -0.606) 1.049 1.629 ( -0.606 -0.606 -0.606) 1.049 1.660 ( 1.065 1.065 1.065) 1.845 1.707 ( 0.168 0.168 0.168) 0.291 1.728 ( -0.211 -0.211 -0.211) 0.366 1.728 ( -0.211 -0.211 -0.211) 0.366 1.742 ( 0.657 0.657 0.657) 1.139 1.770 ( 0.570 0.570 0.570) 0.987 1.770 ( 0.570 0.570 0.570) 0.987 1.795 ( 0.943 0.943 0.943) 1.633 1.795 ( 0.943 0.943 0.943) 1.633 1.809 ( 1.324 1.324 1.324) 2.294 1.830 ( 1.194 1.194 1.194) 2.068 1.874 ( 1.028 1.028 1.028) 1.780 1.874 ( 1.028 1.028 1.028) 1.780 1.894 ( 0.272 0.272 0.272) 0.472 1.894 ( 0.272 0.272 0.272) 0.472 1.932 ( 0.400 0.400 0.400) 0.693 1.937 ( -0.044 -0.044 -0.044) 0.077 1.937 ( -0.044 -0.044 -0.044) 0.077 1.962 ( -0.120 -0.120 -0.120) 0.208 1.967 ( -0.079 -0.079 -0.079) 0.137 1.967 ( -0.079 -0.079 -0.079) 0.137 2.010 ( -1.730 -1.730 -1.730) 2.996 2.053 ( -1.119 -1.119 -1.119) 1.938 2.053 ( -1.119 -1.119 -1.119) 1.938 2.073 ( 1.318 1.318 1.318) 2.283 2.270 ( -3.558 -3.558 -3.558) 6.162 2.270 ( -3.558 -3.558 -3.558) 6.162 2.321 ( -4.226 -4.226 -4.226) 7.319 2.557 ( -0.699 -0.699 -0.699) 1.211 2.640 ( -1.095 -1.095 -1.095) 1.897 2.680 ( 0.356 0.356 0.356) 0.616 2.680 ( 0.356 0.356 0.356) 0.616 2.696 ( -1.066 -1.066 -1.066) 1.846 2.696 ( -1.066 -1.066 -1.066) 1.846 2.714 ( -1.466 -1.466 -1.466) 2.539 2.714 ( -1.466 -1.466 -1.466) 2.539 2.741 ( 0.450 0.450 0.450) 0.780 2.756 ( 0.486 0.486 0.486) 0.841 2.756 ( 0.486 0.486 0.486) 0.841 2.797 ( -0.622 -0.622 -0.622) 1.078 2.797 ( -0.622 -0.622 -0.622) 1.078 2.805 ( 0.676 0.676 0.676) 1.171 2.848 ( -0.298 -0.298 -0.298) 0.516 2.848 ( -0.298 -0.298 -0.298) 0.516 2.875 ( -0.096 -0.096 -0.096) 0.166 2.907 ( 1.699 1.699 1.699) 2.943 2.919 ( -0.893 -0.893 -0.893) 1.547 2.919 ( -0.893 -0.893 -0.893) 1.547 2.973 ( 0.600 0.600 0.600) 1.039 2.973 ( 0.600 0.600 0.600) 1.039 2.987 ( -1.037 -1.037 -1.037) 1.797 2.996 ( 1.819 1.819 1.819) 3.151 2.996 ( 1.819 1.819 1.819) 3.151 3.029 ( -1.073 -1.073 -1.073) 1.858 3.034 ( 0.208 0.208 0.208) 0.360 3.034 ( 0.208 0.208 0.208) 0.360 3.058 ( 1.480 1.480 1.480) 2.564 3.058 ( 1.480 1.480 1.480) 2.564 3.089 ( 0.685 0.685 0.685) 1.186 3.099 ( 0.121 0.121 0.121) 0.210 3.099 ( 0.121 0.121 0.121) 0.210 3.128 ( 1.465 1.465 1.465) 2.538 3.135 ( 0.548 0.548 0.548) 0.948 3.135 ( 0.548 0.548 0.548) 0.948 3.145 ( 0.440 0.440 0.440) 0.762 3.162 ( 0.137 0.137 0.137) 0.237 3.162 ( 0.137 0.137 0.137) 0.237 3.183 ( -0.679 -0.679 -0.679) 1.177 3.259 ( -0.542 -0.542 -0.542) 0.938 3.259 ( -0.542 -0.542 -0.542) 0.938 3.268 ( -0.240 -0.240 -0.240) 0.416 3.321 ( -1.651 -1.651 -1.651) 2.859 3.398 ( 2.785 2.785 2.785) 4.824 3.398 ( 2.785 2.785 2.785) 4.824 3.431 ( 1.548 1.548 1.548) 2.681 3.654 ( -2.756 -2.756 -2.756) 4.773 3.768 ( -0.183 -0.183 -0.183) 0.317 3.790 ( -0.041 -0.041 -0.041) 0.072 3.790 ( -0.041 -0.041 -0.041) 0.072 3.802 ( 0.007 0.007 0.007) 0.012 3.832 ( -0.720 -0.720 -0.720) 1.247 3.868 ( -0.616 -0.616 -0.616) 1.068 3.868 ( -0.616 -0.616 -0.616) 1.068 3.904 ( -0.601 -0.601 -0.601) 1.041 4.422 ( 1.242 1.242 1.242) 2.152 4.425 ( 1.423 1.423 1.423) 2.465 4.425 ( 1.423 1.423 1.423) 2.465 4.604 ( -3.547 -3.547 -3.547) 6.143 5.776 ( -0.036 -0.036 -0.036) 0.062 5.782 ( -0.091 -0.091 -0.091) 0.158 5.782 ( -0.091 -0.091 -0.091) 0.158 5.782 ( -0.138 -0.138 -0.138) 0.239 5.798 ( 0.132 0.132 0.132) 0.228 5.798 ( 0.132 0.132 0.132) 0.228 5.806 ( 0.077 0.077 0.077) 0.133 5.817 ( -0.221 -0.221 -0.221) 0.383 6.182 ( -0.159 -0.159 -0.159) 0.276 6.182 ( -0.159 -0.159 -0.159) 0.276 6.233 ( 0.380 0.380 0.380) 0.659 6.233 ( 0.380 0.380 0.380) 0.659 6.309 ( 2.781 2.781 2.781) 4.818 6.341 ( -1.241 -1.241 -1.241) 2.149 6.341 ( -1.241 -1.241 -1.241) 2.149 6.446 ( -0.576 -0.576 -0.576) 0.997 6.556 ( -0.064 -0.064 -0.064) 0.111 6.556 ( -0.064 -0.064 -0.064) 0.111 6.651 ( 0.138 0.138 0.138) 0.239 6.651 ( 0.138 0.138 0.138) 0.239 6.702 ( 2.722 2.722 2.722) 4.715 6.818 ( -1.817 -1.817 -1.817) 3.148 6.818 ( -1.817 -1.817 -1.817) 3.148 6.860 ( -1.185 -1.185 -1.185) 2.052 7.064 ( 1.044 1.044 1.044) 1.808 7.064 ( 1.044 1.044 1.044) 1.808 7.074 ( 0.231 0.231 0.231) 0.401 7.119 ( -0.099 -0.099 -0.099) 0.171 7.142 ( 0.397 0.397 0.397) 0.688 7.142 ( 0.397 0.397 0.397) 0.688 7.172 ( 0.120 0.120 0.120) 0.208 7.172 ( 0.120 0.120 0.120) 0.208 7.216 ( 0.126 0.126 0.126) 0.218 7.247 ( 1.009 1.009 1.009) 1.748 7.247 ( 1.009 1.009 1.009) 1.748 7.297 ( -1.334 -1.334 -1.334) 2.310 7.315 ( -0.646 -0.646 -0.646) 1.118 7.315 ( -0.646 -0.646 -0.646) 1.118 7.332 ( -0.373 -0.373 -0.373) 0.647 7.332 ( -0.373 -0.373 -0.373) 0.647 8.146 ( 0.076 0.076 0.076) 0.131 8.149 ( -0.005 -0.005 -0.005) 0.008 8.149 ( -0.005 -0.005 -0.005) 0.008 8.149 ( -0.005 -0.005 -0.005) 0.008 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -0.843 0.886 2.422) 2.713 0.363 ( 0.843 0.886 2.422) 2.713 0.427 ( -2.190 2.613 1.070) 3.573 0.427 ( 2.190 2.613 1.070) 3.573 0.450 ( -1.609 -1.100 -0.136) 1.954 0.450 ( 1.609 -1.100 -0.136) 1.954 0.483 ( -2.659 -0.625 -1.128) 2.955 0.483 ( 2.659 -0.625 -1.128) 2.955 0.516 ( -0.075 0.600 -0.366) 0.707 0.516 ( 0.075 0.600 -0.366) 0.707 0.548 ( -2.250 -1.854 0.004) 2.916 0.548 ( 2.250 -1.854 0.004) 2.916 0.587 ( -1.598 -0.651 -1.814) 2.504 0.587 ( 1.598 -0.651 -1.814) 2.504 0.622 ( -1.099 -2.053 -1.722) 2.896 0.622 ( 1.099 -2.053 -1.722) 2.896 0.643 ( -2.651 -0.363 1.045) 2.873 0.643 ( 2.651 -0.363 1.045) 2.873 0.672 ( -2.416 1.146 -1.173) 2.920 0.672 ( 2.416 1.146 -1.173) 2.920 0.705 ( -0.937 -0.122 0.606) 1.123 0.705 ( 0.937 -0.122 0.606) 1.123 0.751 ( -2.531 -0.605 0.300) 2.620 0.751 ( 2.531 -0.605 0.300) 2.620 0.774 ( -1.021 2.065 -1.709) 2.868 0.774 ( 1.021 2.065 -1.709) 2.868 0.809 ( -3.197 -0.236 0.244) 3.215 0.809 ( 3.197 -0.236 0.244) 3.215 0.815 ( -1.189 -1.995 1.581) 2.809 0.815 ( 1.189 -1.995 1.581) 2.809 0.863 ( -1.567 -0.544 -0.042) 1.659 0.863 ( 1.567 -0.544 -0.042) 1.659 0.885 ( -0.330 0.681 -2.494) 2.607 0.885 ( 0.330 0.681 -2.494) 2.607 0.920 ( -2.263 -0.230 -1.469) 2.708 0.920 ( 2.263 -0.230 -1.469) 2.708 0.952 ( -0.694 -1.571 -0.749) 1.873 0.952 ( 0.694 -1.571 -0.749) 1.873 0.960 ( -1.064 -0.585 -0.238) 1.238 0.960 ( 1.064 -0.585 -0.238) 1.238 0.996 ( -2.209 1.038 0.851) 2.585 0.996 ( 2.209 1.038 0.851) 2.585 1.001 ( -1.604 0.479 0.640) 1.792 1.001 ( 1.604 0.479 0.640) 1.792 1.034 ( -0.524 -1.019 0.179) 1.160 1.034 ( 0.524 -1.019 0.179) 1.160 1.063 ( -0.559 0.577 0.218) 0.833 1.063 ( 0.559 0.577 0.218) 0.833 1.085 ( -0.946 -0.046 0.754) 1.211 1.085 ( 0.946 -0.046 0.754) 1.211 1.101 ( -0.349 -1.545 -0.909) 1.826 1.101 ( 0.349 -1.545 -0.909) 1.826 1.130 ( -4.286 0.323 1.060) 4.427 1.130 ( 4.286 0.323 1.060) 4.427 1.191 ( -0.978 2.001 1.339) 2.598 1.191 ( 0.978 2.001 1.339) 2.598 1.208 ( -2.246 1.574 0.922) 2.893 1.208 ( 2.246 1.574 0.922) 2.893 1.231 ( -1.577 0.638 1.154) 2.055 1.231 ( 1.577 0.638 1.154) 2.055 1.255 ( -0.606 1.880 1.343) 2.388 1.255 ( 0.606 1.880 1.343) 2.388 1.304 ( -0.964 -0.193 0.361) 1.047 1.304 ( 0.964 -0.193 0.361) 1.047 1.338 ( -0.391 0.562 0.453) 0.821 1.338 ( 0.391 0.562 0.453) 0.821 1.370 ( -2.071 0.457 -0.576) 2.198 1.370 ( 2.071 0.457 -0.576) 2.198 1.403 ( -2.305 0.487 0.168) 2.361 1.403 ( 2.305 0.487 0.168) 2.361 1.431 ( -1.960 -1.065 -0.533) 2.294 1.431 ( 1.960 -1.065 -0.533) 2.294 1.518 ( -0.379 0.610 1.062) 1.282 1.518 ( 0.379 0.610 1.062) 1.282 1.526 ( -2.309 1.094 0.031) 2.555 1.526 ( 2.309 1.094 0.031) 2.555 1.549 ( -0.367 -0.372 0.110) 0.534 1.549 ( 0.367 -0.372 0.110) 0.534 1.581 ( -0.408 -0.061 -0.566) 0.701 1.581 ( 0.408 -0.061 -0.566) 0.701 1.595 ( -1.304 -0.491 -0.734) 1.575 1.595 ( 1.304 -0.491 -0.734) 1.575 1.609 ( -1.597 -1.257 -0.064) 2.034 1.609 ( 1.597 -1.257 -0.064) 2.034 1.698 ( -1.976 0.373 0.414) 2.053 1.698 ( 1.976 0.373 0.414) 2.053 1.726 ( -0.880 0.764 0.219) 1.186 1.726 ( 0.880 0.764 0.219) 1.186 1.749 ( -0.588 0.698 0.649) 1.120 1.749 ( 0.588 0.698 0.649) 1.120 1.777 ( -0.889 -0.197 1.799) 2.016 1.777 ( 0.889 -0.197 1.799) 2.016 1.825 ( -1.033 2.349 -0.539) 2.622 1.825 ( 1.033 2.349 -0.539) 2.622 1.883 ( -0.402 0.751 0.347) 0.920 1.883 ( 0.402 0.751 0.347) 0.920 1.894 ( -0.290 -0.078 1.478) 1.509 1.894 ( 0.290 -0.078 1.478) 1.509 1.920 ( -1.592 0.267 0.831) 1.815 1.920 ( 1.592 0.267 0.831) 1.815 1.934 ( -3.024 -0.010 0.180) 3.030 1.934 ( 3.024 -0.010 0.180) 3.030 1.950 ( -0.063 -0.268 -0.498) 0.569 1.950 ( 0.063 -0.268 -0.498) 0.569 1.992 ( -2.017 -1.248 -1.036) 2.588 1.992 ( 2.017 -1.248 -1.036) 2.588 2.031 ( -1.239 -0.625 -1.478) 2.028 2.031 ( 1.239 -0.625 -1.478) 2.028 2.140 ( -5.384 0.809 0.819) 5.506 2.140 ( 5.384 0.809 0.819) 5.506 2.264 ( -1.433 -3.725 -3.387) 5.235 2.264 ( 1.433 -3.725 -3.387) 5.235 2.598 ( -4.037 -3.020 -2.733) 5.735 2.598 ( 4.037 -3.020 -2.733) 5.735 2.648 ( -1.424 -3.345 -3.592) 5.110 2.648 ( 1.424 -3.345 -3.592) 5.110 2.691 ( -0.068 0.849 1.009) 1.321 2.691 ( 0.068 0.849 1.009) 1.321 2.716 ( -0.591 0.394 0.762) 1.041 2.716 ( 0.591 0.394 0.762) 1.041 2.756 ( -0.925 0.611 0.802) 1.368 2.756 ( 0.925 0.611 0.802) 1.368 2.770 ( -0.795 1.564 0.618) 1.859 2.770 ( 0.795 1.564 0.618) 1.859 2.802 ( -1.143 0.794 -0.996) 1.712 2.802 ( 1.143 0.794 -0.996) 1.712 2.858 ( -1.755 -2.671 1.772) 3.654 2.858 ( 1.755 -2.671 1.772) 3.654 2.871 ( -2.022 0.908 -2.246) 3.155 2.871 ( 2.022 0.908 -2.246) 3.155 2.938 ( -0.645 -1.016 -0.502) 1.304 2.938 ( 0.645 -1.016 -0.502) 1.304 2.965 ( -0.948 -0.314 0.453) 1.097 2.965 ( 0.948 -0.314 0.453) 1.097 2.994 ( -1.441 -0.280 -0.629) 1.597 2.994 ( 1.441 -0.280 -0.629) 1.597 3.018 ( -0.395 1.313 1.314) 1.900 3.018 ( 0.395 1.313 1.314) 1.900 3.037 ( -1.046 0.198 0.870) 1.375 3.037 ( 1.046 0.198 0.870) 1.375 3.068 ( -0.584 3.008 0.963) 3.212 3.068 ( 0.584 3.008 0.963) 3.212 3.097 ( -0.475 0.119 0.743) 0.890 3.097 ( 0.475 0.119 0.743) 0.890 3.132 ( -0.985 -0.294 0.851) 1.334 3.132 ( 0.985 -0.294 0.851) 1.334 3.142 ( -0.723 0.735 0.797) 1.303 3.142 ( 0.723 0.735 0.797) 1.303 3.155 ( -0.415 0.203 0.210) 0.507 3.155 ( 0.415 0.203 0.210) 0.507 3.176 ( -0.516 0.317 -0.313) 0.682 3.176 ( 0.516 0.317 -0.313) 0.682 3.242 ( -0.528 0.453 0.161) 0.714 3.242 ( 0.528 0.453 0.161) 0.714 3.288 ( -1.333 -1.233 -1.196) 2.174 3.288 ( 1.333 -1.233 -1.196) 2.174 3.422 ( -0.677 2.280 2.204) 3.243 3.422 ( 0.677 2.280 2.204) 3.243 3.549 ( -7.397 -2.422 -2.299) 8.116 3.549 ( 7.397 -2.422 -2.299) 8.116 3.775 ( -0.886 -0.127 -0.160) 0.909 3.775 ( 0.886 -0.127 -0.160) 0.909 3.794 ( -0.491 -0.341 -0.231) 0.641 3.794 ( 0.491 -0.341 -0.231) 0.641 3.843 ( -1.354 0.891 0.930) 1.869 3.843 ( 1.354 0.891 0.930) 1.869 3.881 ( -1.320 0.035 -0.055) 1.321 3.881 ( 1.320 0.035 -0.055) 1.321 4.427 ( -0.083 1.588 1.573) 2.237 4.427 ( 0.083 1.588 1.573) 2.237 4.514 ( -5.082 -1.851 -1.843) 5.714 4.514 ( 5.082 -1.851 -1.843) 5.714 5.777 ( -0.164 -0.084 0.013) 0.184 5.777 ( 0.164 -0.084 0.013) 0.184 5.781 ( -0.090 -0.169 -0.288) 0.346 5.781 ( 0.090 -0.169 -0.288) 0.346 5.800 ( -0.186 0.270 0.319) 0.457 5.800 ( 0.186 0.270 0.319) 0.457 5.811 ( -0.375 -0.045 -0.077) 0.386 5.811 ( 0.375 -0.045 -0.077) 0.386 6.184 ( -0.083 -0.432 -0.090) 0.449 6.184 ( 0.083 -0.432 -0.090) 0.449 6.234 ( -0.444 -2.006 -2.426) 3.179 6.234 ( 0.444 -2.006 -2.426) 3.179 6.324 ( -0.600 2.733 2.685) 3.878 6.324 ( 0.600 2.733 2.685) 3.878 6.389 ( -3.964 1.415 1.415) 4.441 6.389 ( 3.964 1.415 1.415) 4.441 6.564 ( -0.342 -0.754 0.214) 0.855 6.564 ( 0.342 -0.754 0.214) 0.855 6.650 ( -1.130 -1.106 -2.679) 3.111 6.650 ( 1.130 -1.106 -2.679) 3.111 6.761 ( -3.095 -0.088 1.114) 3.290 6.761 ( 3.095 -0.088 1.114) 3.290 6.824 ( -1.788 -0.962 -1.403) 2.469 6.824 ( 1.788 -0.962 -1.403) 2.469 7.076 ( -0.261 1.083 1.237) 1.665 7.076 ( 0.261 1.083 1.237) 1.665 7.097 ( -1.420 1.178 0.855) 2.034 7.097 ( 1.420 1.178 0.855) 2.034 7.149 ( -0.858 0.180 0.390) 0.960 7.149 ( 0.858 0.180 0.390) 0.960 7.171 ( -0.298 0.314 0.210) 0.481 7.171 ( 0.298 0.314 0.210) 0.481 7.241 ( -1.845 -0.350 -0.177) 1.886 7.241 ( 1.845 -0.350 -0.177) 1.886 7.274 ( -1.047 -1.003 -1.235) 1.905 7.274 ( 1.047 -1.003 -1.235) 1.905 7.302 ( -0.326 0.345 0.490) 0.682 7.302 ( 0.326 0.345 0.490) 0.682 7.328 ( -0.093 -0.572 -0.621) 0.850 7.328 ( 0.093 -0.572 -0.621) 0.850 8.147 ( -0.088 0.046 0.046) 0.109 8.147 ( 0.088 0.046 0.046) 0.109 8.149 ( -0.001 -0.017 -0.018) 0.025 8.149 ( 0.001 -0.017 -0.018) 0.025 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -1.292 -3.113 1.365) 3.636 0.405 ( 0.566 -3.058 1.365) 3.396 0.405 ( -0.566 3.058 1.365) 3.396 0.405 ( 1.292 3.113 1.365) 3.636 0.467 ( -1.564 -1.372 -1.054) 2.332 0.467 ( 1.446 -1.339 -1.054) 2.235 0.467 ( -1.446 1.339 -1.054) 2.235 0.467 ( 1.564 1.372 -1.054) 2.332 0.540 ( -2.296 -0.831 -0.766) 2.559 0.540 ( -2.011 0.620 -0.766) 2.239 0.540 ( 2.011 -0.620 -0.766) 2.239 0.540 ( 2.296 0.831 -0.766) 2.559 0.569 ( -1.908 -1.116 -2.641) 3.444 0.569 ( -0.336 -0.604 -2.641) 2.730 0.569 ( 0.336 0.604 -2.641) 2.730 0.569 ( 1.908 1.116 -2.641) 3.444 0.656 ( -0.638 -0.897 2.068) 2.342 0.656 ( -0.321 -0.853 2.068) 2.260 0.656 ( 0.321 0.853 2.068) 2.260 0.656 ( 0.638 0.897 2.068) 2.342 0.734 ( -1.274 -2.502 2.993) 4.104 0.734 ( -0.134 -2.421 2.993) 3.851 0.734 ( 0.134 2.421 2.993) 3.851 0.734 ( 1.274 2.502 2.993) 4.104 0.783 ( -2.885 -2.334 -1.057) 3.858 0.783 ( 1.838 -2.052 -1.057) 2.951 0.783 ( -1.838 2.052 -1.057) 2.951 0.783 ( 2.885 2.334 -1.057) 3.858 0.844 ( -1.535 -2.819 -0.430) 3.239 0.844 ( 1.532 -2.819 -0.430) 3.237 0.844 ( -1.532 2.819 -0.430) 3.237 0.844 ( 1.535 2.819 -0.430) 3.239 0.897 ( -2.958 -0.372 -3.997) 4.986 0.897 ( -2.889 -0.194 -3.997) 4.936 0.897 ( 2.889 0.194 -3.997) 4.936 0.897 ( 2.958 0.372 -3.997) 4.986 0.947 ( -2.416 -2.730 0.064) 3.646 0.947 ( 2.408 -2.728 0.064) 3.639 0.947 ( -2.408 2.728 0.064) 3.639 0.947 ( 2.416 2.730 0.064) 3.646 1.010 ( -0.721 -0.830 0.764) 1.339 1.010 ( 0.647 -0.815 0.764) 1.291 1.010 ( -0.647 0.815 0.764) 1.291 1.010 ( 0.721 0.830 0.764) 1.339 1.046 ( -1.380 -1.891 -1.405) 2.731 1.046 ( 0.345 -1.769 -1.405) 2.286 1.046 ( -0.345 1.769 -1.405) 2.286 1.046 ( 1.380 1.891 -1.405) 2.731 1.084 ( -0.823 -0.640 1.147) 1.550 1.084 ( -0.345 -0.520 1.147) 1.306 1.084 ( 0.345 0.520 1.147) 1.306 1.084 ( 0.823 0.640 1.147) 1.550 1.173 ( -2.018 -2.997 -1.363) 3.862 1.173 ( 1.292 -2.895 -1.363) 3.451 1.173 ( -1.292 2.895 -1.363) 3.451 1.173 ( 2.018 2.997 -1.363) 3.862 1.240 ( -1.449 -1.758 3.838) 4.463 1.240 ( 1.253 -1.720 3.838) 4.389 1.240 ( -1.253 1.720 3.838) 4.389 1.240 ( 1.449 1.758 3.838) 4.463 1.284 ( -2.157 -0.741 2.013) 3.042 1.284 ( -1.581 0.103 2.013) 2.562 1.284 ( 1.581 -0.103 2.013) 2.562 1.284 ( 2.157 0.741 2.013) 3.042 1.366 ( -2.328 -2.463 0.168) 3.394 1.366 ( 2.143 -2.421 0.168) 3.237 1.366 ( -2.143 2.421 0.168) 3.237 1.366 ( 2.328 2.463 0.168) 3.394 1.406 ( -1.497 -1.112 -1.618) 2.469 1.406 ( 0.710 -0.896 -1.618) 1.981 1.406 ( -0.710 0.896 -1.618) 1.981 1.406 ( 1.497 1.112 -1.618) 2.469 1.528 ( -1.545 -0.726 1.663) 2.383 1.528 ( -0.826 -0.319 1.663) 1.884 1.528 ( 0.826 0.319 1.663) 1.884 1.528 ( 1.545 0.726 1.663) 2.383 1.568 ( -1.921 -1.687 -0.703) 2.651 1.568 ( 1.288 -1.529 -0.703) 2.119 1.568 ( -1.288 1.529 -0.703) 2.119 1.568 ( 1.921 1.687 -0.703) 2.651 1.592 ( -1.194 -0.570 -1.112) 1.728 1.592 ( -0.819 -0.369 -1.112) 1.430 1.592 ( 0.819 0.369 -1.112) 1.430 1.592 ( 1.194 0.570 -1.112) 1.728 1.721 ( -1.239 -1.600 1.065) 2.287 1.721 ( 1.214 -1.595 1.065) 2.269 1.721 ( -1.214 1.595 1.065) 2.269 1.721 ( 1.239 1.600 1.065) 2.287 1.765 ( -1.237 -1.000 1.185) 1.983 1.765 ( 1.069 -0.950 1.185) 1.857 1.765 ( -1.069 0.950 1.185) 1.857 1.765 ( 1.237 1.000 1.185) 1.983 1.862 ( -2.010 -1.318 -0.428) 2.441 1.862 ( -0.884 -0.960 -0.428) 1.373 1.862 ( 0.884 0.960 -0.428) 1.373 1.862 ( 2.010 1.318 -0.428) 2.441 1.919 ( -0.410 -0.718 -1.371) 1.601 1.919 ( 0.099 -0.690 -1.371) 1.538 1.919 ( -0.099 0.690 -1.371) 1.538 1.919 ( 0.410 0.718 -1.371) 1.601 1.942 ( -1.003 -2.193 0.761) 2.529 1.942 ( 0.403 -2.145 0.761) 2.311 1.942 ( -0.403 2.145 0.761) 2.311 1.942 ( 1.003 2.193 0.761) 2.529 1.998 ( -1.393 -2.594 -0.076) 2.945 1.998 ( 1.061 -2.554 -0.076) 2.767 1.998 ( -1.061 2.554 -0.076) 2.767 1.998 ( 1.393 2.594 -0.076) 2.945 2.183 ( -3.700 -3.493 0.545) 5.117 2.183 ( 3.074 -3.337 0.545) 4.570 2.183 ( -3.074 3.337 0.545) 4.570 2.183 ( 3.700 3.493 0.545) 5.117 2.586 ( -1.697 -1.885 -4.309) 5.000 2.586 ( 1.649 -1.875 -4.309) 4.981 2.586 ( -1.649 1.875 -4.309) 4.981 2.586 ( 1.697 1.885 -4.309) 5.000 2.712 ( -0.645 -0.793 0.684) 1.230 2.712 ( -0.074 -0.725 0.684) 0.999 2.712 ( 0.074 0.725 0.684) 0.999 2.712 ( 0.645 0.793 0.684) 1.230 2.779 ( -1.038 -1.403 1.378) 2.224 2.779 ( 0.789 -1.362 1.378) 2.092 2.779 ( -0.789 1.362 1.378) 2.092 2.779 ( 1.038 1.403 1.378) 2.224 2.811 ( -3.144 -1.556 1.076) 3.669 2.811 ( -0.577 -0.181 1.076) 1.235 2.811 ( 0.577 0.181 1.076) 1.235 2.811 ( 3.144 1.556 1.076) 3.669 2.907 ( -2.375 -2.094 -3.058) 4.402 2.907 ( 1.609 -1.903 -3.058) 3.945 2.907 ( -1.609 1.903 -3.058) 3.945 2.907 ( 2.375 2.094 -3.058) 4.402 2.978 ( -0.637 -1.332 -0.245) 1.497 2.978 ( 0.637 -1.332 -0.245) 1.497 2.978 ( -0.637 1.332 -0.245) 1.497 2.978 ( 0.637 1.332 -0.245) 1.497 3.036 ( -0.503 -0.374 1.759) 1.868 3.036 ( -0.159 -0.288 1.759) 1.790 3.036 ( 0.159 0.288 1.759) 1.790 3.036 ( 0.503 0.374 1.759) 1.868 3.098 ( -0.649 -1.324 -0.174) 1.485 3.098 ( 0.595 -1.318 -0.174) 1.456 3.098 ( -0.595 1.318 -0.174) 1.456 3.098 ( 0.649 1.324 -0.174) 1.485 3.140 ( -0.622 -1.297 1.752) 2.267 3.140 ( 0.610 -1.296 1.752) 2.263 3.140 ( -0.610 1.296 1.752) 2.263 3.140 ( 0.622 1.297 1.752) 2.267 3.168 ( -0.704 -1.089 0.344) 1.342 3.168 ( 0.676 -1.084 0.344) 1.323 3.168 ( -0.676 1.084 0.344) 1.323 3.168 ( 0.704 1.089 0.344) 1.342 3.260 ( -1.376 -1.340 -1.255) 2.295 3.260 ( 0.886 -1.232 -1.255) 1.970 3.260 ( -0.886 1.232 -1.255) 1.970 3.260 ( 1.376 1.340 -1.255) 2.295 3.487 ( -3.763 -3.673 -0.283) 5.266 3.487 ( 3.674 -3.651 -0.283) 5.187 3.487 ( -3.674 3.651 -0.283) 5.187 3.487 ( 3.763 3.673 -0.283) 5.266 3.781 ( -0.682 -0.646 0.053) 0.941 3.781 ( 0.535 -0.610 0.053) 0.813 3.781 ( -0.535 0.610 0.053) 0.813 3.781 ( 0.682 0.646 0.053) 0.941 3.869 ( -1.141 -1.221 0.864) 1.881 3.869 ( 0.884 -1.166 0.864) 1.699 3.869 ( -0.884 1.166 0.864) 1.699 3.869 ( 1.141 1.221 0.864) 1.881 4.469 ( -2.480 -2.475 -0.396) 3.526 4.469 ( 2.458 -2.469 -0.396) 3.506 4.469 ( -2.458 2.469 -0.396) 3.506 4.469 ( 2.480 2.475 -0.396) 3.526 5.777 ( -0.095 -0.155 -0.179) 0.255 5.777 ( 0.095 -0.155 -0.179) 0.255 5.777 ( -0.095 0.155 -0.179) 0.255 5.777 ( 0.095 0.155 -0.179) 0.255 5.807 ( -0.270 -0.317 0.226) 0.474 5.807 ( 0.131 -0.295 0.226) 0.393 5.807 ( -0.131 0.295 0.226) 0.393 5.807 ( 0.270 0.317 0.226) 0.474 6.195 ( -0.636 -1.392 -1.730) 2.310 6.195 ( -0.402 -1.370 -1.730) 2.243 6.195 ( 0.402 1.370 -1.730) 2.243 6.195 ( 0.636 1.392 -1.730) 2.310 6.379 ( -2.061 -2.201 3.798) 4.849 6.379 ( 1.040 -2.013 3.798) 4.423 6.379 ( -1.040 2.013 3.798) 4.423 6.379 ( 2.061 2.201 3.798) 4.849 6.593 ( -1.582 -3.116 -2.644) 4.382 6.593 ( -0.234 -3.016 -2.644) 4.017 6.593 ( 0.234 3.016 -2.644) 4.017 6.593 ( 1.582 3.116 -2.644) 4.382 6.790 ( -1.715 -2.148 -0.191) 2.756 6.790 ( 1.400 -2.090 -0.191) 2.523 6.790 ( -1.400 2.090 -0.191) 2.523 6.790 ( 1.715 2.148 -0.191) 2.756 7.099 ( -0.515 -0.911 1.471) 1.805 7.099 ( -0.028 -0.874 1.471) 1.712 7.099 ( 0.028 0.874 1.471) 1.712 7.099 ( 0.515 0.911 1.471) 1.805 7.165 ( -0.793 -0.961 0.671) 1.415 7.165 ( 0.373 -0.895 0.671) 1.179 7.165 ( -0.373 0.895 0.671) 1.179 7.165 ( 0.793 0.961 0.671) 1.415 7.248 ( -1.062 -1.180 -1.595) 2.251 7.248 ( 0.977 -1.162 -1.595) 2.202 7.248 ( -0.977 1.162 -1.595) 2.202 7.248 ( 1.062 1.180 -1.595) 2.251 7.314 ( -0.483 -0.723 0.132) 0.879 7.314 ( -0.087 -0.683 0.132) 0.701 7.314 ( 0.087 0.683 0.132) 0.701 7.314 ( 0.483 0.723 0.132) 0.879 8.148 ( -0.045 -0.045 0.013) 0.065 8.148 ( 0.045 -0.045 0.013) 0.065 8.148 ( -0.045 0.045 0.013) 0.065 8.148 ( 0.045 0.045 0.013) 0.065 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 0.000 0.000 0.000) 0.000 0.422 ( 0.000 0.000 0.000) 0.000 0.422 ( 0.000 0.000 0.000) 0.000 0.422 ( 0.000 0.000 0.000) 0.000 0.466 ( 0.000 0.000 0.000) 0.000 0.466 ( 0.000 0.000 0.000) 0.000 0.466 ( 0.000 0.000 0.000) 0.000 0.466 ( 0.000 0.000 0.000) 0.000 0.514 ( 0.000 0.000 0.000) 0.000 0.514 ( 0.000 0.000 0.000) 0.000 0.514 ( 0.000 0.000 0.000) 0.000 0.514 ( 0.000 0.000 0.000) 0.000 0.541 ( 0.000 0.000 0.000) 0.000 0.541 ( 0.000 0.000 0.000) 0.000 0.541 ( 0.000 0.000 0.000) 0.000 0.541 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.770 ( -0.000 -0.000 -0.000) 0.000 0.770 ( -0.000 -0.000 -0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 0.770 ( 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 0.818 ( -0.000 -0.000 -0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.818 ( -0.000 -0.000 -0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.830 ( -0.000 -0.000 -0.000) 0.000 0.830 ( -0.000 -0.000 -0.000) 0.000 0.830 ( 0.000 0.000 0.000) 0.000 0.830 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 0.970 ( 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 1.041 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.361 ( -0.000 -0.000 -0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.383 ( -0.000 -0.000 -0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.571 ( -0.000 -0.000 -0.000) 0.000 1.571 ( -0.000 -0.000 -0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.749 ( -0.000 -0.000 -0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.766 ( -0.000 -0.000 -0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.839 ( -0.000 -0.000 -0.000) 0.000 2.839 ( -0.000 -0.000 -0.000) 0.000 2.839 ( -0.000 -0.000 -0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.483 ( -0.000 -0.000 -0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 6.432 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 0.000) 0.000 8.148 ( 0.000 0.000 0.000) 0.000 8.148 ( 0.000 0.000 0.000) 0.000 8.148 ( 0.000 0.000 0.000) 0.000 8.148 ( 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 2.207 2.207 2.207 0.000 0.000 -0.000 3/13824 20.0 0.818 0.818 0.818 0.000 0.000 -0.000 3/13824 30.0 0.492 0.492 0.492 0.000 0.000 -0.000 3/13824 40.0 0.353 0.353 0.353 0.000 0.000 -0.000 3/13824 50.0 0.277 0.277 0.277 0.000 0.000 -0.000 3/13824 60.0 0.230 0.230 0.230 0.000 0.000 -0.000 3/13824 70.0 0.198 0.198 0.198 0.000 0.000 -0.000 3/13824 80.0 0.174 0.174 0.174 0.000 0.000 -0.000 3/13824 90.0 0.156 0.156 0.156 0.000 0.000 -0.000 3/13824 100.0 0.141 0.141 0.141 0.000 0.000 -0.000 3/13824 110.0 0.129 0.129 0.129 0.000 0.000 -0.000 3/13824 120.0 0.119 0.119 0.119 0.000 0.000 -0.000 3/13824 130.0 0.110 0.110 0.110 0.000 0.000 -0.000 3/13824 140.0 0.103 0.103 0.103 0.000 0.000 -0.000 3/13824 150.0 0.096 0.096 0.096 0.000 0.000 -0.000 3/13824 160.0 0.091 0.091 0.091 0.000 0.000 -0.000 3/13824 170.0 0.085 0.085 0.085 0.000 0.000 -0.000 3/13824 180.0 0.081 0.081 0.081 0.000 0.000 -0.000 3/13824 190.0 0.077 0.077 0.077 0.000 0.000 -0.000 3/13824 200.0 0.073 0.073 0.073 0.000 0.000 -0.000 3/13824 210.0 0.070 0.070 0.070 0.000 0.000 -0.000 3/13824 220.0 0.067 0.067 0.067 0.000 0.000 -0.000 3/13824 230.0 0.064 0.064 0.064 0.000 0.000 -0.000 3/13824 240.0 0.061 0.061 0.061 0.000 0.000 -0.000 3/13824 250.0 0.059 0.059 0.059 0.000 0.000 -0.000 3/13824 260.0 0.057 0.057 0.057 0.000 0.000 -0.000 3/13824 270.0 0.055 0.055 0.055 0.000 0.000 -0.000 3/13824 280.0 0.053 0.053 0.053 0.000 0.000 -0.000 3/13824 290.0 0.051 0.051 0.051 0.000 0.000 -0.000 3/13824 300.0 0.049 0.049 0.049 0.000 0.000 -0.000 3/13824 310.0 0.048 0.048 0.048 0.000 0.000 -0.000 3/13824 320.0 0.046 0.046 0.046 0.000 0.000 -0.000 3/13824 330.0 0.045 0.045 0.045 0.000 0.000 -0.000 3/13824 340.0 0.043 0.043 0.043 0.000 0.000 -0.000 3/13824 350.0 0.042 0.042 0.042 0.000 0.000 -0.000 3/13824 360.0 0.041 0.041 0.041 0.000 0.000 -0.000 3/13824 370.0 0.040 0.040 0.040 0.000 0.000 -0.000 3/13824 380.0 0.039 0.039 0.039 0.000 0.000 -0.000 3/13824 390.0 0.038 0.038 0.038 0.000 0.000 -0.000 3/13824 400.0 0.037 0.037 0.037 0.000 0.000 -0.000 3/13824 410.0 0.036 0.036 0.036 0.000 0.000 -0.000 3/13824 420.0 0.035 0.035 0.035 0.000 0.000 -0.000 3/13824 430.0 0.034 0.034 0.034 0.000 0.000 -0.000 3/13824 440.0 0.034 0.034 0.034 0.000 0.000 -0.000 3/13824 450.0 0.033 0.033 0.033 0.000 0.000 -0.000 3/13824 460.0 0.032 0.032 0.032 0.000 0.000 -0.000 3/13824 470.0 0.032 0.032 0.032 0.000 0.000 -0.000 3/13824 480.0 0.031 0.031 0.031 0.000 0.000 -0.000 3/13824 490.0 0.030 0.030 0.030 0.000 0.000 -0.000 3/13824 500.0 0.030 0.030 0.030 0.000 0.000 -0.000 3/13824 510.0 0.029 0.029 0.029 0.000 0.000 -0.000 3/13824 520.0 0.029 0.029 0.029 0.000 0.000 -0.000 3/13824 530.0 0.028 0.028 0.028 0.000 0.000 -0.000 3/13824 540.0 0.027 0.027 0.027 0.000 0.000 -0.000 3/13824 550.0 0.027 0.027 0.027 0.000 0.000 -0.000 3/13824 560.0 0.027 0.027 0.027 0.000 0.000 -0.000 3/13824 570.0 0.026 0.026 0.026 0.000 0.000 -0.000 3/13824 580.0 0.026 0.026 0.026 0.000 0.000 -0.000 3/13824 590.0 0.025 0.025 0.025 0.000 0.000 -0.000 3/13824 600.0 0.025 0.025 0.025 0.000 0.000 -0.000 3/13824 610.0 0.024 0.024 0.024 0.000 0.000 -0.000 3/13824 620.0 0.024 0.024 0.024 0.000 0.000 -0.000 3/13824 630.0 0.024 0.024 0.024 0.000 0.000 -0.000 3/13824 640.0 0.023 0.023 0.023 0.000 0.000 -0.000 3/13824 650.0 0.023 0.023 0.023 0.000 0.000 -0.000 3/13824 660.0 0.023 0.023 0.023 0.000 0.000 -0.000 3/13824 670.0 0.022 0.022 0.022 0.000 0.000 -0.000 3/13824 680.0 0.022 0.022 0.022 0.000 0.000 -0.000 3/13824 690.0 0.022 0.022 0.022 0.000 0.000 -0.000 3/13824 700.0 0.021 0.021 0.021 0.000 0.000 -0.000 3/13824 710.0 0.021 0.021 0.021 0.000 0.000 -0.000 3/13824 720.0 0.021 0.021 0.021 0.000 0.000 -0.000 3/13824 730.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/13824 740.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/13824 750.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/13824 760.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/13824 770.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/13824 780.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/13824 790.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/13824 800.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/13824 810.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 820.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 830.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 840.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 850.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/13824 860.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/13824 870.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/13824 880.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/13824 890.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/13824 900.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/13824 910.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/13824 920.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/13824 930.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/13824 940.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/13824 950.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/13824 960.0 0.015 0.015 0.015 0.000 0.000 -0.000 3/13824 970.0 0.015 0.015 0.015 0.000 0.000 -0.000 3/13824 980.0 0.015 0.015 0.015 0.000 0.000 -0.000 3/13824 990.0 0.015 0.015 0.015 0.000 0.000 -0.000 3/13824 1000.0 0.015 0.015 0.015 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 07:55:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|