----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:30:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.405262290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.405262290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.405262290000001 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *2 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 3 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 4 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 5 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 6 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 7 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 *9 As 0.60754783354747 0.85113954516170 0.10789767895261 74.922 10 As 0.64886045483830 0.10754783354747 0.39210232104739 74.922 11 As 0.89245216645253 0.60789767895261 0.64886045483830 74.922 12 As 0.10754783354747 0.60789767895261 0.35113954516170 74.922 13 As 0.60789767895261 0.64886045483830 0.89245216645253 74.922 14 As 0.39210232104739 0.35113954516170 0.89245216645253 74.922 15 As 0.85113954516170 0.89210232104739 0.39245216645253 74.922 16 As 0.85113954516170 0.10789767895261 0.60754783354747 74.922 17 As 0.14886045483830 0.89210232104739 0.60754783354747 74.922 *18 As 0.39430981390780 0.39430981390780 0.39430981390780 74.922 19 As 0.60754783354747 0.14886045483830 0.89210232104739 74.922 20 As 0.64886045483830 0.89245216645253 0.60789767895261 74.922 21 As 0.89210232104739 0.39245216645253 0.85113954516170 74.922 22 As 0.39245216645253 0.85113954516170 0.89210232104739 74.922 23 As 0.89210232104739 0.60754783354747 0.14886045483830 74.922 24 As 0.10789767895261 0.39245216645253 0.14886045483830 74.922 25 As 0.39245216645253 0.14886045483830 0.10789767895261 74.922 26 As 0.39210232104739 0.64886045483830 0.10754783354747 74.922 27 As 0.60789767895261 0.35113954516170 0.10754783354747 74.922 28 As 0.89245216645253 0.39210232104739 0.35113954516170 74.922 29 As 0.10754783354747 0.39210232104739 0.64886045483830 74.922 30 As 0.35113954516170 0.10754783354747 0.60789767895261 74.922 31 As 0.35113954516170 0.89245216645253 0.39210232104739 74.922 32 As 0.14886045483830 0.10789767895261 0.39245216645253 74.922 33 As 0.10569018609220 0.89430981390780 0.10569018609220 74.922 34 As 0.10569018609220 0.10569018609220 0.89430981390780 74.922 35 As 0.89430981390780 0.10569018609220 0.10569018609220 74.922 36 As 0.60569018609220 0.60569018609220 0.39430981390780 74.922 37 As 0.39430981390780 0.60569018609220 0.60569018609220 74.922 38 As 0.60569018609220 0.39430981390780 0.60569018609220 74.922 39 As 0.89430981390780 0.89430981390780 0.89430981390780 74.922 40 As 0.10789767895261 0.60754783354747 0.85113954516170 74.922 *41 Ba 0.14845748753907 0.14845748753907 0.14845748753907 137.327 42 Ba 0.35154251246093 0.64845748753907 0.35154251246093 137.327 43 Ba 0.64845748753907 0.35154251246093 0.35154251246093 137.327 44 Ba 0.35154251246093 0.35154251246093 0.64845748753907 137.327 45 Ba 0.14845748753907 0.85154251246093 0.85154251246093 137.327 46 Ba 0.85154251246093 0.85154251246093 0.14845748753907 137.327 47 Ba 0.85154251246093 0.14845748753907 0.85154251246093 137.327 48 Ba 0.64845748753907 0.64845748753907 0.64845748753907 137.327 *49 Ba 0.90873480740628 0.86027137495221 0.64939747764026 137.327 50 Ba 0.90873480740628 0.13972862504778 0.35060252235974 137.327 51 Ba 0.86027137495221 0.64939747764026 0.90873480740628 137.327 52 Ba 0.13972862504778 0.64939747764026 0.09126519259372 137.327 53 Ba 0.64939747764026 0.90873480740628 0.86027137495221 137.327 54 Ba 0.35060252235974 0.09126519259372 0.86027137495221 137.327 55 Ba 0.59126519259372 0.85060252235974 0.36027137495222 137.327 56 Ba 0.59126519259372 0.14939747764026 0.63972862504779 137.327 57 Ba 0.40873480740628 0.85060252235974 0.63972862504779 137.327 58 Ba 0.14939747764026 0.63972862504779 0.59126519259372 137.327 59 Ba 0.63972862504779 0.40873480740628 0.85060252235974 137.327 60 Ba 0.63972862504779 0.59126519259372 0.14939747764026 137.327 61 Ba 0.85060252235974 0.36027137495222 0.59126519259372 137.327 62 Ba 0.36027137495222 0.59126519259372 0.85060252235974 137.327 63 Ba 0.85060252235974 0.63972862504779 0.40873480740628 137.327 64 Ba 0.14939747764026 0.36027137495222 0.40873480740628 137.327 65 Ba 0.36027137495222 0.40873480740628 0.14939747764026 137.327 66 Ba 0.35060252235974 0.90873480740628 0.13972862504778 137.327 67 Ba 0.64939747764026 0.09126519259372 0.13972862504778 137.327 68 Ba 0.86027137495221 0.35060252235974 0.09126519259372 137.327 69 Ba 0.13972862504778 0.35060252235974 0.90873480740628 137.327 70 Ba 0.09126519259372 0.13972862504778 0.64939747764026 137.327 71 Ba 0.09126519259372 0.86027137495221 0.35060252235974 137.327 72 Ba 0.40873480740628 0.14939747764026 0.36027137495222 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.405262290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.405262290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.405262290000001 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 *2 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 2 3 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 3 4 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 4 5 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 5 6 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 6 7 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 7 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 8 *9 As 0.60754783354747 0.85113954516170 0.10789767895261 74.922 > 9 10 As 0.64886045483830 0.10754783354747 0.39210232104739 74.922 > 10 11 As 0.89245216645253 0.60789767895261 0.64886045483830 74.922 > 11 12 As 0.10754783354747 0.60789767895261 0.35113954516170 74.922 > 12 13 As 0.60789767895261 0.64886045483830 0.89245216645253 74.922 > 13 14 As 0.39210232104739 0.35113954516170 0.89245216645253 74.922 > 14 15 As 0.85113954516170 0.89210232104739 0.39245216645253 74.922 > 15 16 As 0.85113954516170 0.10789767895261 0.60754783354747 74.922 > 16 17 As 0.14886045483830 0.89210232104739 0.60754783354747 74.922 > 17 *18 As 0.39430981390780 0.39430981390780 0.39430981390780 74.922 > 18 19 As 0.60754783354747 0.14886045483830 0.89210232104739 74.922 > 19 20 As 0.64886045483830 0.89245216645253 0.60789767895261 74.922 > 20 21 As 0.89210232104739 0.39245216645253 0.85113954516170 74.922 > 21 22 As 0.39245216645253 0.85113954516170 0.89210232104739 74.922 > 22 23 As 0.89210232104739 0.60754783354747 0.14886045483830 74.922 > 23 24 As 0.10789767895261 0.39245216645253 0.14886045483830 74.922 > 24 25 As 0.39245216645253 0.14886045483830 0.10789767895261 74.922 > 25 26 As 0.39210232104739 0.64886045483830 0.10754783354747 74.922 > 26 27 As 0.60789767895261 0.35113954516170 0.10754783354747 74.922 > 27 28 As 0.89245216645253 0.39210232104739 0.35113954516170 74.922 > 28 29 As 0.10754783354747 0.39210232104739 0.64886045483830 74.922 > 29 30 As 0.35113954516170 0.10754783354747 0.60789767895261 74.922 > 30 31 As 0.35113954516170 0.89245216645253 0.39210232104739 74.922 > 31 32 As 0.14886045483830 0.10789767895261 0.39245216645253 74.922 > 32 33 As 0.10569018609220 0.89430981390780 0.10569018609220 74.922 > 33 34 As 0.10569018609220 0.10569018609220 0.89430981390780 74.922 > 34 35 As 0.89430981390780 0.10569018609220 0.10569018609220 74.922 > 35 36 As 0.60569018609220 0.60569018609220 0.39430981390780 74.922 > 36 37 As 0.39430981390780 0.60569018609220 0.60569018609220 74.922 > 37 38 As 0.60569018609220 0.39430981390780 0.60569018609220 74.922 > 38 39 As 0.89430981390780 0.89430981390780 0.89430981390780 74.922 > 39 40 As 0.10789767895261 0.60754783354747 0.85113954516170 74.922 > 40 *41 Ba 0.14845748753907 0.14845748753907 0.14845748753907 137.327 > 41 42 Ba 0.35154251246093 0.64845748753907 0.35154251246093 137.327 > 42 43 Ba 0.64845748753907 0.35154251246093 0.35154251246093 137.327 > 43 44 Ba 0.35154251246093 0.35154251246093 0.64845748753907 137.327 > 44 45 Ba 0.14845748753907 0.85154251246093 0.85154251246093 137.327 > 45 46 Ba 0.85154251246093 0.85154251246093 0.14845748753907 137.327 > 46 47 Ba 0.85154251246093 0.14845748753907 0.85154251246093 137.327 > 47 48 Ba 0.64845748753907 0.64845748753907 0.64845748753907 137.327 > 48 *49 Ba 0.90873480740628 0.86027137495221 0.64939747764026 137.327 > 49 50 Ba 0.90873480740628 0.13972862504778 0.35060252235974 137.327 > 50 51 Ba 0.86027137495221 0.64939747764026 0.90873480740628 137.327 > 51 52 Ba 0.13972862504778 0.64939747764026 0.09126519259372 137.327 > 52 53 Ba 0.64939747764026 0.90873480740628 0.86027137495221 137.327 > 53 54 Ba 0.35060252235974 0.09126519259372 0.86027137495221 137.327 > 54 55 Ba 0.59126519259372 0.85060252235974 0.36027137495222 137.327 > 55 56 Ba 0.59126519259372 0.14939747764026 0.63972862504779 137.327 > 56 57 Ba 0.40873480740628 0.85060252235974 0.63972862504779 137.327 > 57 58 Ba 0.14939747764026 0.63972862504779 0.59126519259372 137.327 > 58 59 Ba 0.63972862504779 0.40873480740628 0.85060252235974 137.327 > 59 60 Ba 0.63972862504779 0.59126519259372 0.14939747764026 137.327 > 60 61 Ba 0.85060252235974 0.36027137495222 0.59126519259372 137.327 > 61 62 Ba 0.36027137495222 0.59126519259372 0.85060252235974 137.327 > 62 63 Ba 0.85060252235974 0.63972862504779 0.40873480740628 137.327 > 63 64 Ba 0.14939747764026 0.36027137495222 0.40873480740628 137.327 > 64 65 Ba 0.36027137495222 0.40873480740628 0.14939747764026 137.327 > 65 66 Ba 0.35060252235974 0.90873480740628 0.13972862504778 137.327 > 66 67 Ba 0.64939747764026 0.09126519259372 0.13972862504778 137.327 > 67 68 Ba 0.86027137495221 0.35060252235974 0.09126519259372 137.327 > 68 69 Ba 0.13972862504778 0.35060252235974 0.90873480740628 137.327 > 69 70 Ba 0.09126519259372 0.13972862504778 0.64939747764026 137.327 > 70 71 Ba 0.09126519259372 0.86027137495221 0.35060252235974 137.327 > 71 72 Ba 0.40873480740628 0.14939747764026 0.36027137495222 137.327 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.405262290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.405262290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.405262290000001 Atomic positions (fractional): *1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 *2 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 2 3 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 3 4 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 4 5 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 5 6 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 6 7 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 7 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 8 *9 As 0.60754783354747 0.85113954516170 0.10789767895261 74.922 > 9 10 As 0.64886045483830 0.10754783354747 0.39210232104739 74.922 > 10 11 As 0.89245216645253 0.60789767895261 0.64886045483830 74.922 > 11 12 As 0.10754783354747 0.60789767895261 0.35113954516170 74.922 > 12 13 As 0.60789767895261 0.64886045483830 0.89245216645253 74.922 > 13 14 As 0.39210232104739 0.35113954516170 0.89245216645253 74.922 > 14 15 As 0.85113954516170 0.89210232104739 0.39245216645253 74.922 > 15 16 As 0.85113954516170 0.10789767895261 0.60754783354747 74.922 > 16 17 As 0.14886045483830 0.89210232104739 0.60754783354747 74.922 > 17 *18 As 0.39430981390780 0.39430981390780 0.39430981390780 74.922 > 18 19 As 0.60754783354747 0.14886045483830 0.89210232104739 74.922 > 19 20 As 0.64886045483830 0.89245216645253 0.60789767895261 74.922 > 20 21 As 0.89210232104739 0.39245216645253 0.85113954516170 74.922 > 21 22 As 0.39245216645253 0.85113954516170 0.89210232104739 74.922 > 22 23 As 0.89210232104739 0.60754783354747 0.14886045483830 74.922 > 23 24 As 0.10789767895261 0.39245216645253 0.14886045483830 74.922 > 24 25 As 0.39245216645253 0.14886045483830 0.10789767895261 74.922 > 25 26 As 0.39210232104739 0.64886045483830 0.10754783354747 74.922 > 26 27 As 0.60789767895261 0.35113954516170 0.10754783354747 74.922 > 27 28 As 0.89245216645253 0.39210232104739 0.35113954516170 74.922 > 28 29 As 0.10754783354747 0.39210232104739 0.64886045483830 74.922 > 29 30 As 0.35113954516170 0.10754783354747 0.60789767895261 74.922 > 30 31 As 0.35113954516170 0.89245216645253 0.39210232104739 74.922 > 31 32 As 0.14886045483830 0.10789767895261 0.39245216645253 74.922 > 32 33 As 0.10569018609220 0.89430981390780 0.10569018609220 74.922 > 33 34 As 0.10569018609220 0.10569018609220 0.89430981390780 74.922 > 34 35 As 0.89430981390780 0.10569018609220 0.10569018609220 74.922 > 35 36 As 0.60569018609220 0.60569018609220 0.39430981390780 74.922 > 36 37 As 0.39430981390780 0.60569018609220 0.60569018609220 74.922 > 37 38 As 0.60569018609220 0.39430981390780 0.60569018609220 74.922 > 38 39 As 0.89430981390780 0.89430981390780 0.89430981390780 74.922 > 39 40 As 0.10789767895261 0.60754783354747 0.85113954516170 74.922 > 40 *41 Ba 0.14845748753907 0.14845748753907 0.14845748753907 137.327 > 41 42 Ba 0.35154251246093 0.64845748753907 0.35154251246093 137.327 > 42 43 Ba 0.64845748753907 0.35154251246093 0.35154251246093 137.327 > 43 44 Ba 0.35154251246093 0.35154251246093 0.64845748753907 137.327 > 44 45 Ba 0.14845748753907 0.85154251246093 0.85154251246093 137.327 > 45 46 Ba 0.85154251246093 0.85154251246093 0.14845748753907 137.327 > 46 47 Ba 0.85154251246093 0.14845748753907 0.85154251246093 137.327 > 47 48 Ba 0.64845748753907 0.64845748753907 0.64845748753907 137.327 > 48 *49 Ba 0.90873480740628 0.86027137495221 0.64939747764026 137.327 > 49 50 Ba 0.90873480740628 0.13972862504778 0.35060252235974 137.327 > 50 51 Ba 0.86027137495221 0.64939747764026 0.90873480740628 137.327 > 51 52 Ba 0.13972862504778 0.64939747764026 0.09126519259372 137.327 > 52 53 Ba 0.64939747764026 0.90873480740628 0.86027137495221 137.327 > 53 54 Ba 0.35060252235974 0.09126519259372 0.86027137495221 137.327 > 54 55 Ba 0.59126519259372 0.85060252235974 0.36027137495222 137.327 > 55 56 Ba 0.59126519259372 0.14939747764026 0.63972862504779 137.327 > 56 57 Ba 0.40873480740628 0.85060252235974 0.63972862504779 137.327 > 57 58 Ba 0.14939747764026 0.63972862504779 0.59126519259372 137.327 > 58 59 Ba 0.63972862504779 0.40873480740628 0.85060252235974 137.327 > 59 60 Ba 0.63972862504779 0.59126519259372 0.14939747764026 137.327 > 60 61 Ba 0.85060252235974 0.36027137495222 0.59126519259372 137.327 > 61 62 Ba 0.36027137495222 0.59126519259372 0.85060252235974 137.327 > 62 63 Ba 0.85060252235974 0.63972862504779 0.40873480740628 137.327 > 63 64 Ba 0.14939747764026 0.36027137495222 0.40873480740628 137.327 > 64 65 Ba 0.36027137495222 0.40873480740628 0.14939747764026 137.327 > 65 66 Ba 0.35060252235974 0.90873480740628 0.13972862504778 137.327 > 66 67 Ba 0.64939747764026 0.09126519259372 0.13972862504778 137.327 > 67 68 Ba 0.86027137495221 0.35060252235974 0.09126519259372 137.327 > 68 69 Ba 0.13972862504778 0.35060252235974 0.90873480740628 137.327 > 69 70 Ba 0.09126519259372 0.13972862504778 0.64939747764026 137.327 > 70 71 Ba 0.09126519259372 0.86027137495221 0.35060252235974 137.327 > 71 72 Ba 0.40873480740628 0.14939747764026 0.36027137495222 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.3212315 0.0000000 0.0000000 0.0000000 11.3212315 0.0000000 0.0000000 0.0000000 11.3212315 -------------------------- Born effective charges -------------------------- 1 Ti 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 2 Ti 2.2473696 -0.0000000 -0.0000000 -0.0000000 2.1143379 0.1008103 -0.0000000 -0.1008103 2.1143379 3 Ti 2.1143379 -0.0000000 -0.1008103 -0.0000000 2.2473696 -0.0000000 0.1008103 -0.0000000 2.1143379 4 Ti 2.1143379 -0.0000000 0.1008103 -0.0000000 2.2473696 -0.0000000 -0.1008103 -0.0000000 2.1143379 5 Ti 2.1143379 -0.1008103 -0.0000000 0.1008103 2.1143379 -0.0000000 -0.0000000 -0.0000000 2.2473696 6 Ti 2.1143379 0.1008103 -0.0000000 -0.1008103 2.1143379 -0.0000000 -0.0000000 -0.0000000 2.2473696 7 Ti 2.2473696 -0.0000000 -0.0000000 -0.0000000 2.1143379 -0.1008103 -0.0000000 0.1008103 2.1143379 8 Ti 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 9 As -3.5363468 -0.7789924 -0.6400767 -0.9663137 -3.5633628 -0.8540133 -0.6841299 -0.7307148 -3.9072809 10 As -3.5633628 0.9663137 -0.8540133 0.7789924 -3.5363468 0.6400767 -0.7307148 0.6841299 -3.9072809 11 As -3.5363468 0.6400767 -0.7789924 0.6841299 -3.9072809 0.7307148 -0.9663137 0.8540133 -3.5633628 12 As -3.5363468 -0.6400767 -0.7789924 -0.6841299 -3.9072809 -0.7307148 -0.9663137 -0.8540133 -3.5633628 13 As -3.9072809 0.7307148 0.6841299 0.8540133 -3.5633628 -0.9663137 0.6400767 -0.7789924 -3.5363467 14 As -3.9072809 0.7307148 -0.6841299 0.8540133 -3.5633628 0.9663137 -0.6400767 0.7789924 -3.5363467 15 As -3.5633628 0.8540133 0.9663137 0.7307148 -3.9072809 -0.6841299 0.7789924 -0.6400767 -3.5363467 16 As -3.5633628 -0.8540133 -0.9663137 -0.7307148 -3.9072809 -0.6841299 -0.7789924 -0.6400767 -3.5363467 17 As -3.5633628 -0.8540133 0.9663137 -0.7307148 -3.9072809 0.6841299 0.7789924 0.6400767 -3.5363467 18 As -3.3573873 -0.6562484 -0.6100045 -0.6100045 -3.3573873 -0.6562484 -0.6562484 -0.6100045 -3.3573873 19 As -3.5363468 0.7789924 0.6400767 0.9663137 -3.5633628 -0.8540133 0.6841299 -0.7307148 -3.9072809 20 As -3.5633628 -0.9663137 0.8540133 -0.7789924 -3.5363468 0.6400767 0.7307148 0.6841299 -3.9072809 21 As -3.9072809 -0.6841299 0.7307148 -0.6400767 -3.5363468 0.7789924 0.8540133 0.9663137 -3.5633628 22 As -3.5363468 0.7789924 -0.6400767 0.9663137 -3.5633628 0.8540133 -0.6841299 0.7307148 -3.9072809 23 As -3.9072809 0.6841299 -0.7307148 0.6400767 -3.5363468 0.7789924 -0.8540133 0.9663137 -3.5633628 24 As -3.9072809 0.6841299 0.7307148 0.6400767 -3.5363468 -0.7789924 0.8540133 -0.9663137 -3.5633628 25 As -3.5363468 -0.7789924 0.6400767 -0.9663137 -3.5633628 0.8540133 0.6841299 0.7307148 -3.9072809 26 As -3.9072809 -0.7307148 0.6841299 -0.8540133 -3.5633628 0.9663137 0.6400767 0.7789924 -3.5363467 27 As -3.9072809 -0.7307148 -0.6841299 -0.8540133 -3.5633628 -0.9663137 -0.6400767 -0.7789924 -3.5363467 28 As -3.5363468 -0.6400767 0.7789924 -0.6841299 -3.9072809 0.7307148 0.9663137 0.8540133 -3.5633628 29 As -3.5363468 0.6400767 0.7789924 0.6841299 -3.9072809 -0.7307148 0.9663137 -0.8540133 -3.5633628 30 As -3.5633628 -0.9663137 -0.8540133 -0.7789924 -3.5363468 -0.6400767 -0.7307148 -0.6841299 -3.9072809 31 As -3.5633628 0.9663137 0.8540133 0.7789924 -3.5363468 -0.6400767 0.7307148 -0.6841299 -3.9072809 32 As -3.5633628 0.8540133 -0.9663137 0.7307148 -3.9072809 0.6841299 -0.7789924 0.6400767 -3.5363467 33 As -3.3573873 0.6100045 -0.6562484 0.6562484 -3.3573873 0.6100045 -0.6100045 0.6562484 -3.3573873 34 As -3.3573873 -0.6100045 0.6562484 -0.6562484 -3.3573873 0.6100045 0.6100045 0.6562484 -3.3573873 35 As -3.3573873 0.6100045 0.6562484 0.6562484 -3.3573873 -0.6100045 0.6100045 -0.6562484 -3.3573873 36 As -3.3573873 -0.6562484 0.6100045 -0.6100045 -3.3573873 0.6562484 0.6562484 0.6100045 -3.3573873 37 As -3.3573873 0.6562484 0.6100045 0.6100045 -3.3573873 -0.6562484 0.6562484 -0.6100045 -3.3573873 38 As -3.3573873 0.6562484 -0.6100045 0.6100045 -3.3573873 0.6562484 -0.6562484 0.6100045 -3.3573873 39 As -3.3573873 -0.6100045 -0.6562484 -0.6562484 -3.3573873 -0.6100045 -0.6100045 -0.6562484 -3.3573873 40 As -3.9072809 -0.6841299 -0.7307148 -0.6400767 -3.5363468 -0.7789924 -0.8540133 -0.9663137 -3.5633628 41 Ba 2.8586699 -0.1395658 0.4594012 0.4594012 2.8586699 -0.1395658 -0.1395658 0.4594012 2.8586699 42 Ba 2.8586699 -0.4594012 -0.1395658 0.1395658 2.8586699 -0.4594012 0.4594012 0.1395658 2.8586699 43 Ba 2.8586699 -0.4594012 0.1395658 0.1395658 2.8586699 0.4594012 -0.4594012 -0.1395658 2.8586699 44 Ba 2.8586699 0.4594012 0.1395658 -0.1395658 2.8586699 -0.4594012 -0.4594012 0.1395658 2.8586699 45 Ba 2.8586699 0.1395658 -0.4594012 -0.4594012 2.8586699 -0.1395658 0.1395658 0.4594012 2.8586699 46 Ba 2.8586699 -0.1395658 -0.4594012 0.4594012 2.8586699 0.1395658 0.1395658 -0.4594012 2.8586699 47 Ba 2.8586699 0.1395658 0.4594012 -0.4594012 2.8586699 0.1395658 -0.1395658 -0.4594012 2.8586699 48 Ba 2.8586699 0.4594012 -0.1395658 -0.1395658 2.8586699 0.4594012 0.4594012 -0.1395658 2.8586699 49 Ba 3.2427440 -0.3732820 0.4884843 -0.0382271 2.9655017 -0.1196742 -0.0160301 -0.4622727 3.1350441 50 Ba 3.2427440 0.3732820 -0.4884843 0.0382271 2.9655017 -0.1196742 0.0160301 -0.4622727 3.1350441 51 Ba 2.9655017 -0.1196742 -0.0382271 -0.4622727 3.1350441 -0.0160301 -0.3732820 0.4884843 3.2427440 52 Ba 2.9655017 0.1196742 -0.0382271 0.4622727 3.1350441 0.0160301 -0.3732820 -0.4884843 3.2427440 53 Ba 3.1350441 -0.0160301 -0.4622727 0.4884843 3.2427440 -0.3732820 -0.1196742 -0.0382271 2.9655017 54 Ba 3.1350441 -0.0160301 0.4622727 0.4884843 3.2427440 0.3732820 0.1196742 0.0382271 2.9655017 55 Ba 3.2427440 0.4884843 0.3732820 -0.0160301 3.1350441 0.4622727 0.0382271 0.1196742 2.9655017 56 Ba 3.2427440 -0.4884843 -0.3732820 0.0160301 3.1350441 0.4622727 -0.0382271 0.1196742 2.9655017 57 Ba 3.2427440 -0.4884843 0.3732820 0.0160301 3.1350441 -0.4622727 0.0382271 -0.1196742 2.9655017 58 Ba 3.1350441 0.4622727 0.0160301 0.1196742 2.9655017 -0.0382271 -0.4884843 -0.3732820 3.2427440 59 Ba 2.9655017 0.0382271 -0.1196742 0.3732820 3.2427440 -0.4884843 -0.4622727 0.0160301 3.1350441 60 Ba 2.9655017 -0.0382271 0.1196742 -0.3732820 3.2427440 -0.4884843 0.4622727 0.0160301 3.1350441 61 Ba 3.1350441 0.4622727 -0.0160301 0.1196742 2.9655017 0.0382271 0.4884843 0.3732820 3.2427440 62 Ba 2.9655017 0.0382271 0.1196742 0.3732820 3.2427440 0.4884843 0.4622727 -0.0160301 3.1350441 63 Ba 3.1350441 -0.4622727 0.0160301 -0.1196742 2.9655017 0.0382271 -0.4884843 0.3732820 3.2427440 64 Ba 3.1350441 -0.4622727 -0.0160301 -0.1196742 2.9655017 -0.0382271 0.4884843 -0.3732820 3.2427440 65 Ba 2.9655017 -0.0382271 -0.1196742 -0.3732820 3.2427440 0.4884843 -0.4622727 -0.0160301 3.1350441 66 Ba 3.1350441 0.0160301 -0.4622727 -0.4884843 3.2427440 0.3732820 -0.1196742 0.0382271 2.9655017 67 Ba 3.1350441 0.0160301 0.4622727 -0.4884843 3.2427440 -0.3732820 0.1196742 -0.0382271 2.9655017 68 Ba 2.9655017 0.1196742 0.0382271 0.4622727 3.1350441 -0.0160301 0.3732820 0.4884843 3.2427440 69 Ba 2.9655017 -0.1196742 0.0382271 -0.4622727 3.1350441 0.0160301 0.3732820 -0.4884843 3.2427440 70 Ba 3.2427440 -0.3732820 -0.4884843 -0.0382271 2.9655017 0.1196742 0.0160301 0.4622727 3.1350441 71 Ba 3.2427440 0.3732820 0.4884843 0.0382271 2.9655017 0.1196742 -0.0160301 0.4622727 3.1350441 72 Ba 3.2427440 0.4884843 -0.3732820 -0.0160301 3.1350441 -0.4622727 -0.0382271 -0.1196742 2.9655017 ---------------------------------------------------------------------------- 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: 1018 Number of blocks in projector: 1018 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: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.811 Solver_block: 200 / 400 - Time: 0.820 Solver_block: 300 / 400 - Time: 0.855 Solver_block: 400 / 400 - Time: 0.731 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.270 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 1018 Number of blocks in projector: 1018 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: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:30:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:30:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.405262290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.405262290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.405262290000001 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 3 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 4 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 5 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 6 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 7 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 9 As 0.60754783354747 0.85113954516170 0.10789767895261 74.922 10 As 0.64886045483830 0.10754783354747 0.39210232104739 74.922 11 As 0.89245216645253 0.60789767895261 0.64886045483830 74.922 12 As 0.10754783354747 0.60789767895261 0.35113954516170 74.922 13 As 0.60789767895261 0.64886045483830 0.89245216645253 74.922 14 As 0.39210232104739 0.35113954516170 0.89245216645253 74.922 15 As 0.85113954516170 0.89210232104739 0.39245216645253 74.922 16 As 0.85113954516170 0.10789767895261 0.60754783354747 74.922 17 As 0.14886045483830 0.89210232104739 0.60754783354747 74.922 18 As 0.39430981390780 0.39430981390780 0.39430981390780 74.922 19 As 0.60754783354747 0.14886045483830 0.89210232104739 74.922 20 As 0.64886045483830 0.89245216645253 0.60789767895261 74.922 21 As 0.89210232104739 0.39245216645253 0.85113954516170 74.922 22 As 0.39245216645253 0.85113954516170 0.89210232104739 74.922 23 As 0.89210232104739 0.60754783354747 0.14886045483830 74.922 24 As 0.10789767895261 0.39245216645253 0.14886045483830 74.922 25 As 0.39245216645253 0.14886045483830 0.10789767895261 74.922 26 As 0.39210232104739 0.64886045483830 0.10754783354747 74.922 27 As 0.60789767895261 0.35113954516170 0.10754783354747 74.922 28 As 0.89245216645253 0.39210232104739 0.35113954516170 74.922 29 As 0.10754783354747 0.39210232104739 0.64886045483830 74.922 30 As 0.35113954516170 0.10754783354747 0.60789767895261 74.922 31 As 0.35113954516170 0.89245216645253 0.39210232104739 74.922 32 As 0.14886045483830 0.10789767895261 0.39245216645253 74.922 33 As 0.10569018609220 0.89430981390780 0.10569018609220 74.922 34 As 0.10569018609220 0.10569018609220 0.89430981390780 74.922 35 As 0.89430981390780 0.10569018609220 0.10569018609220 74.922 36 As 0.60569018609220 0.60569018609220 0.39430981390780 74.922 37 As 0.39430981390780 0.60569018609220 0.60569018609220 74.922 38 As 0.60569018609220 0.39430981390780 0.60569018609220 74.922 39 As 0.89430981390780 0.89430981390780 0.89430981390780 74.922 40 As 0.10789767895261 0.60754783354747 0.85113954516170 74.922 41 Ba 0.14845748753907 0.14845748753907 0.14845748753907 137.327 42 Ba 0.35154251246093 0.64845748753907 0.35154251246093 137.327 43 Ba 0.64845748753907 0.35154251246093 0.35154251246093 137.327 44 Ba 0.35154251246093 0.35154251246093 0.64845748753907 137.327 45 Ba 0.14845748753907 0.85154251246093 0.85154251246093 137.327 46 Ba 0.85154251246093 0.85154251246093 0.14845748753907 137.327 47 Ba 0.85154251246093 0.14845748753907 0.85154251246093 137.327 48 Ba 0.64845748753907 0.64845748753907 0.64845748753907 137.327 49 Ba 0.90873480740628 0.86027137495221 0.64939747764026 137.327 50 Ba 0.90873480740628 0.13972862504778 0.35060252235974 137.327 51 Ba 0.86027137495221 0.64939747764026 0.90873480740628 137.327 52 Ba 0.13972862504778 0.64939747764026 0.09126519259372 137.327 53 Ba 0.64939747764026 0.90873480740628 0.86027137495221 137.327 54 Ba 0.35060252235974 0.09126519259372 0.86027137495221 137.327 55 Ba 0.59126519259372 0.85060252235974 0.36027137495222 137.327 56 Ba 0.59126519259372 0.14939747764026 0.63972862504779 137.327 57 Ba 0.40873480740628 0.85060252235974 0.63972862504779 137.327 58 Ba 0.14939747764026 0.63972862504779 0.59126519259372 137.327 59 Ba 0.63972862504779 0.40873480740628 0.85060252235974 137.327 60 Ba 0.63972862504779 0.59126519259372 0.14939747764026 137.327 61 Ba 0.85060252235974 0.36027137495222 0.59126519259372 137.327 62 Ba 0.36027137495222 0.59126519259372 0.85060252235974 137.327 63 Ba 0.85060252235974 0.63972862504779 0.40873480740628 137.327 64 Ba 0.14939747764026 0.36027137495222 0.40873480740628 137.327 65 Ba 0.36027137495222 0.40873480740628 0.14939747764026 137.327 66 Ba 0.35060252235974 0.90873480740628 0.13972862504778 137.327 67 Ba 0.64939747764026 0.09126519259372 0.13972862504778 137.327 68 Ba 0.86027137495221 0.35060252235974 0.09126519259372 137.327 69 Ba 0.13972862504778 0.35060252235974 0.90873480740628 137.327 70 Ba 0.09126519259372 0.13972862504778 0.64939747764026 137.327 71 Ba 0.09126519259372 0.86027137495221 0.35060252235974 137.327 72 Ba 0.40873480740628 0.14939747764026 0.36027137495222 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.405262290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.405262290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.405262290000001 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 2 3 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 3 4 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 4 5 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 5 6 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 6 7 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 7 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 8 9 As 0.60754783354747 0.85113954516170 0.10789767895261 74.922 > 9 10 As 0.64886045483830 0.10754783354747 0.39210232104739 74.922 > 10 11 As 0.89245216645253 0.60789767895261 0.64886045483830 74.922 > 11 12 As 0.10754783354747 0.60789767895261 0.35113954516170 74.922 > 12 13 As 0.60789767895261 0.64886045483830 0.89245216645253 74.922 > 13 14 As 0.39210232104739 0.35113954516170 0.89245216645253 74.922 > 14 15 As 0.85113954516170 0.89210232104739 0.39245216645253 74.922 > 15 16 As 0.85113954516170 0.10789767895261 0.60754783354747 74.922 > 16 17 As 0.14886045483830 0.89210232104739 0.60754783354747 74.922 > 17 18 As 0.39430981390780 0.39430981390780 0.39430981390780 74.922 > 18 19 As 0.60754783354747 0.14886045483830 0.89210232104739 74.922 > 19 20 As 0.64886045483830 0.89245216645253 0.60789767895261 74.922 > 20 21 As 0.89210232104739 0.39245216645253 0.85113954516170 74.922 > 21 22 As 0.39245216645253 0.85113954516170 0.89210232104739 74.922 > 22 23 As 0.89210232104739 0.60754783354747 0.14886045483830 74.922 > 23 24 As 0.10789767895261 0.39245216645253 0.14886045483830 74.922 > 24 25 As 0.39245216645253 0.14886045483830 0.10789767895261 74.922 > 25 26 As 0.39210232104739 0.64886045483830 0.10754783354747 74.922 > 26 27 As 0.60789767895261 0.35113954516170 0.10754783354747 74.922 > 27 28 As 0.89245216645253 0.39210232104739 0.35113954516170 74.922 > 28 29 As 0.10754783354747 0.39210232104739 0.64886045483830 74.922 > 29 30 As 0.35113954516170 0.10754783354747 0.60789767895261 74.922 > 30 31 As 0.35113954516170 0.89245216645253 0.39210232104739 74.922 > 31 32 As 0.14886045483830 0.10789767895261 0.39245216645253 74.922 > 32 33 As 0.10569018609220 0.89430981390780 0.10569018609220 74.922 > 33 34 As 0.10569018609220 0.10569018609220 0.89430981390780 74.922 > 34 35 As 0.89430981390780 0.10569018609220 0.10569018609220 74.922 > 35 36 As 0.60569018609220 0.60569018609220 0.39430981390780 74.922 > 36 37 As 0.39430981390780 0.60569018609220 0.60569018609220 74.922 > 37 38 As 0.60569018609220 0.39430981390780 0.60569018609220 74.922 > 38 39 As 0.89430981390780 0.89430981390780 0.89430981390780 74.922 > 39 40 As 0.10789767895261 0.60754783354747 0.85113954516170 74.922 > 40 41 Ba 0.14845748753907 0.14845748753907 0.14845748753907 137.327 > 41 42 Ba 0.35154251246093 0.64845748753907 0.35154251246093 137.327 > 42 43 Ba 0.64845748753907 0.35154251246093 0.35154251246093 137.327 > 43 44 Ba 0.35154251246093 0.35154251246093 0.64845748753907 137.327 > 44 45 Ba 0.14845748753907 0.85154251246093 0.85154251246093 137.327 > 45 46 Ba 0.85154251246093 0.85154251246093 0.14845748753907 137.327 > 46 47 Ba 0.85154251246093 0.14845748753907 0.85154251246093 137.327 > 47 48 Ba 0.64845748753907 0.64845748753907 0.64845748753907 137.327 > 48 49 Ba 0.90873480740628 0.86027137495221 0.64939747764026 137.327 > 49 50 Ba 0.90873480740628 0.13972862504778 0.35060252235974 137.327 > 50 51 Ba 0.86027137495221 0.64939747764026 0.90873480740628 137.327 > 51 52 Ba 0.13972862504778 0.64939747764026 0.09126519259372 137.327 > 52 53 Ba 0.64939747764026 0.90873480740628 0.86027137495221 137.327 > 53 54 Ba 0.35060252235974 0.09126519259372 0.86027137495221 137.327 > 54 55 Ba 0.59126519259372 0.85060252235974 0.36027137495222 137.327 > 55 56 Ba 0.59126519259372 0.14939747764026 0.63972862504779 137.327 > 56 57 Ba 0.40873480740628 0.85060252235974 0.63972862504779 137.327 > 57 58 Ba 0.14939747764026 0.63972862504779 0.59126519259372 137.327 > 58 59 Ba 0.63972862504779 0.40873480740628 0.85060252235974 137.327 > 59 60 Ba 0.63972862504779 0.59126519259372 0.14939747764026 137.327 > 60 61 Ba 0.85060252235974 0.36027137495222 0.59126519259372 137.327 > 61 62 Ba 0.36027137495222 0.59126519259372 0.85060252235974 137.327 > 62 63 Ba 0.85060252235974 0.63972862504779 0.40873480740628 137.327 > 63 64 Ba 0.14939747764026 0.36027137495222 0.40873480740628 137.327 > 64 65 Ba 0.36027137495222 0.40873480740628 0.14939747764026 137.327 > 65 66 Ba 0.35060252235974 0.90873480740628 0.13972862504778 137.327 > 66 67 Ba 0.64939747764026 0.09126519259372 0.13972862504778 137.327 > 67 68 Ba 0.86027137495221 0.35060252235974 0.09126519259372 137.327 > 68 69 Ba 0.13972862504778 0.35060252235974 0.90873480740628 137.327 > 69 70 Ba 0.09126519259372 0.13972862504778 0.64939747764026 137.327 > 70 71 Ba 0.09126519259372 0.86027137495221 0.35060252235974 137.327 > 71 72 Ba 0.40873480740628 0.14939747764026 0.36027137495222 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.3212315 0.0000000 0.0000000 0.0000000 11.3212315 0.0000000 0.0000000 0.0000000 11.3212315 -------------------------- Born effective charges -------------------------- 1 Ti 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 2 Ti 2.2473696 -0.0000000 -0.0000000 -0.0000000 2.1143379 0.1008103 -0.0000000 -0.1008103 2.1143379 3 Ti 2.1143379 -0.0000000 -0.1008103 -0.0000000 2.2473696 -0.0000000 0.1008103 -0.0000000 2.1143379 4 Ti 2.1143379 -0.0000000 0.1008103 -0.0000000 2.2473696 -0.0000000 -0.1008103 -0.0000000 2.1143379 5 Ti 2.1143379 -0.1008103 -0.0000000 0.1008103 2.1143379 -0.0000000 -0.0000000 -0.0000000 2.2473696 6 Ti 2.1143379 0.1008103 -0.0000000 -0.1008103 2.1143379 -0.0000000 -0.0000000 -0.0000000 2.2473696 7 Ti 2.2473696 -0.0000000 -0.0000000 -0.0000000 2.1143379 -0.1008103 -0.0000000 0.1008103 2.1143379 8 Ti 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 9 As -3.5363468 -0.7789924 -0.6400767 -0.9663137 -3.5633628 -0.8540133 -0.6841299 -0.7307148 -3.9072809 10 As -3.5633628 0.9663137 -0.8540133 0.7789924 -3.5363468 0.6400767 -0.7307148 0.6841299 -3.9072809 11 As -3.5363468 0.6400767 -0.7789924 0.6841299 -3.9072809 0.7307148 -0.9663137 0.8540133 -3.5633628 12 As -3.5363468 -0.6400767 -0.7789924 -0.6841299 -3.9072809 -0.7307148 -0.9663137 -0.8540133 -3.5633628 13 As -3.9072809 0.7307148 0.6841299 0.8540133 -3.5633628 -0.9663137 0.6400767 -0.7789924 -3.5363467 14 As -3.9072809 0.7307148 -0.6841299 0.8540133 -3.5633628 0.9663137 -0.6400767 0.7789924 -3.5363467 15 As -3.5633628 0.8540133 0.9663137 0.7307148 -3.9072809 -0.6841299 0.7789924 -0.6400767 -3.5363467 16 As -3.5633628 -0.8540133 -0.9663137 -0.7307148 -3.9072809 -0.6841299 -0.7789924 -0.6400767 -3.5363467 17 As -3.5633628 -0.8540133 0.9663137 -0.7307148 -3.9072809 0.6841299 0.7789924 0.6400767 -3.5363467 18 As -3.3573873 -0.6562484 -0.6100045 -0.6100045 -3.3573873 -0.6562484 -0.6562484 -0.6100045 -3.3573873 19 As -3.5363468 0.7789924 0.6400767 0.9663137 -3.5633628 -0.8540133 0.6841299 -0.7307148 -3.9072809 20 As -3.5633628 -0.9663137 0.8540133 -0.7789924 -3.5363468 0.6400767 0.7307148 0.6841299 -3.9072809 21 As -3.9072809 -0.6841299 0.7307148 -0.6400767 -3.5363468 0.7789924 0.8540133 0.9663137 -3.5633628 22 As -3.5363468 0.7789924 -0.6400767 0.9663137 -3.5633628 0.8540133 -0.6841299 0.7307148 -3.9072809 23 As -3.9072809 0.6841299 -0.7307148 0.6400767 -3.5363468 0.7789924 -0.8540133 0.9663137 -3.5633628 24 As -3.9072809 0.6841299 0.7307148 0.6400767 -3.5363468 -0.7789924 0.8540133 -0.9663137 -3.5633628 25 As -3.5363468 -0.7789924 0.6400767 -0.9663137 -3.5633628 0.8540133 0.6841299 0.7307148 -3.9072809 26 As -3.9072809 -0.7307148 0.6841299 -0.8540133 -3.5633628 0.9663137 0.6400767 0.7789924 -3.5363467 27 As -3.9072809 -0.7307148 -0.6841299 -0.8540133 -3.5633628 -0.9663137 -0.6400767 -0.7789924 -3.5363467 28 As -3.5363468 -0.6400767 0.7789924 -0.6841299 -3.9072809 0.7307148 0.9663137 0.8540133 -3.5633628 29 As -3.5363468 0.6400767 0.7789924 0.6841299 -3.9072809 -0.7307148 0.9663137 -0.8540133 -3.5633628 30 As -3.5633628 -0.9663137 -0.8540133 -0.7789924 -3.5363468 -0.6400767 -0.7307148 -0.6841299 -3.9072809 31 As -3.5633628 0.9663137 0.8540133 0.7789924 -3.5363468 -0.6400767 0.7307148 -0.6841299 -3.9072809 32 As -3.5633628 0.8540133 -0.9663137 0.7307148 -3.9072809 0.6841299 -0.7789924 0.6400767 -3.5363467 33 As -3.3573873 0.6100045 -0.6562484 0.6562484 -3.3573873 0.6100045 -0.6100045 0.6562484 -3.3573873 34 As -3.3573873 -0.6100045 0.6562484 -0.6562484 -3.3573873 0.6100045 0.6100045 0.6562484 -3.3573873 35 As -3.3573873 0.6100045 0.6562484 0.6562484 -3.3573873 -0.6100045 0.6100045 -0.6562484 -3.3573873 36 As -3.3573873 -0.6562484 0.6100045 -0.6100045 -3.3573873 0.6562484 0.6562484 0.6100045 -3.3573873 37 As -3.3573873 0.6562484 0.6100045 0.6100045 -3.3573873 -0.6562484 0.6562484 -0.6100045 -3.3573873 38 As -3.3573873 0.6562484 -0.6100045 0.6100045 -3.3573873 0.6562484 -0.6562484 0.6100045 -3.3573873 39 As -3.3573873 -0.6100045 -0.6562484 -0.6562484 -3.3573873 -0.6100045 -0.6100045 -0.6562484 -3.3573873 40 As -3.9072809 -0.6841299 -0.7307148 -0.6400767 -3.5363468 -0.7789924 -0.8540133 -0.9663137 -3.5633628 41 Ba 2.8586699 -0.1395658 0.4594012 0.4594012 2.8586699 -0.1395658 -0.1395658 0.4594012 2.8586699 42 Ba 2.8586699 -0.4594012 -0.1395658 0.1395658 2.8586699 -0.4594012 0.4594012 0.1395658 2.8586699 43 Ba 2.8586699 -0.4594012 0.1395658 0.1395658 2.8586699 0.4594012 -0.4594012 -0.1395658 2.8586699 44 Ba 2.8586699 0.4594012 0.1395658 -0.1395658 2.8586699 -0.4594012 -0.4594012 0.1395658 2.8586699 45 Ba 2.8586699 0.1395658 -0.4594012 -0.4594012 2.8586699 -0.1395658 0.1395658 0.4594012 2.8586699 46 Ba 2.8586699 -0.1395658 -0.4594012 0.4594012 2.8586699 0.1395658 0.1395658 -0.4594012 2.8586699 47 Ba 2.8586699 0.1395658 0.4594012 -0.4594012 2.8586699 0.1395658 -0.1395658 -0.4594012 2.8586699 48 Ba 2.8586699 0.4594012 -0.1395658 -0.1395658 2.8586699 0.4594012 0.4594012 -0.1395658 2.8586699 49 Ba 3.2427440 -0.3732820 0.4884843 -0.0382271 2.9655017 -0.1196742 -0.0160301 -0.4622727 3.1350441 50 Ba 3.2427440 0.3732820 -0.4884843 0.0382271 2.9655017 -0.1196742 0.0160301 -0.4622727 3.1350441 51 Ba 2.9655017 -0.1196742 -0.0382271 -0.4622727 3.1350441 -0.0160301 -0.3732820 0.4884843 3.2427440 52 Ba 2.9655017 0.1196742 -0.0382271 0.4622727 3.1350441 0.0160301 -0.3732820 -0.4884843 3.2427440 53 Ba 3.1350441 -0.0160301 -0.4622727 0.4884843 3.2427440 -0.3732820 -0.1196742 -0.0382271 2.9655017 54 Ba 3.1350441 -0.0160301 0.4622727 0.4884843 3.2427440 0.3732820 0.1196742 0.0382271 2.9655017 55 Ba 3.2427440 0.4884843 0.3732820 -0.0160301 3.1350441 0.4622727 0.0382271 0.1196742 2.9655017 56 Ba 3.2427440 -0.4884843 -0.3732820 0.0160301 3.1350441 0.4622727 -0.0382271 0.1196742 2.9655017 57 Ba 3.2427440 -0.4884843 0.3732820 0.0160301 3.1350441 -0.4622727 0.0382271 -0.1196742 2.9655017 58 Ba 3.1350441 0.4622727 0.0160301 0.1196742 2.9655017 -0.0382271 -0.4884843 -0.3732820 3.2427440 59 Ba 2.9655017 0.0382271 -0.1196742 0.3732820 3.2427440 -0.4884843 -0.4622727 0.0160301 3.1350441 60 Ba 2.9655017 -0.0382271 0.1196742 -0.3732820 3.2427440 -0.4884843 0.4622727 0.0160301 3.1350441 61 Ba 3.1350441 0.4622727 -0.0160301 0.1196742 2.9655017 0.0382271 0.4884843 0.3732820 3.2427440 62 Ba 2.9655017 0.0382271 0.1196742 0.3732820 3.2427440 0.4884843 0.4622727 -0.0160301 3.1350441 63 Ba 3.1350441 -0.4622727 0.0160301 -0.1196742 2.9655017 0.0382271 -0.4884843 0.3732820 3.2427440 64 Ba 3.1350441 -0.4622727 -0.0160301 -0.1196742 2.9655017 -0.0382271 0.4884843 -0.3732820 3.2427440 65 Ba 2.9655017 -0.0382271 -0.1196742 -0.3732820 3.2427440 0.4884843 -0.4622727 -0.0160301 3.1350441 66 Ba 3.1350441 0.0160301 -0.4622727 -0.4884843 3.2427440 0.3732820 -0.1196742 0.0382271 2.9655017 67 Ba 3.1350441 0.0160301 0.4622727 -0.4884843 3.2427440 -0.3732820 0.1196742 -0.0382271 2.9655017 68 Ba 2.9655017 0.1196742 0.0382271 0.4622727 3.1350441 -0.0160301 0.3732820 0.4884843 3.2427440 69 Ba 2.9655017 -0.1196742 0.0382271 -0.4622727 3.1350441 0.0160301 0.3732820 -0.4884843 3.2427440 70 Ba 3.2427440 -0.3732820 -0.4884843 -0.0382271 2.9655017 0.1196742 0.0160301 0.4622727 3.1350441 71 Ba 3.2427440 0.3732820 0.4884843 0.0382271 2.9655017 0.1196742 -0.0160301 0.4622727 3.1350441 72 Ba 3.2427440 0.4884843 -0.3732820 -0.0160301 3.1350441 -0.4622727 -0.0382271 -0.1196742 2.9655017 ---------------------------------------------------------------------------- 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[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 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] [ 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[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxz) 0.00000000 (xyz) 0.00000000 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 01:30:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:30:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.405262290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.405262290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.405262290000001 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 2 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 3 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 4 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 5 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 6 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 7 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 9 As 0.60754783354747 0.85113954516170 0.10789767895261 74.922 10 As 0.64886045483830 0.10754783354747 0.39210232104739 74.922 11 As 0.89245216645253 0.60789767895261 0.64886045483830 74.922 12 As 0.10754783354747 0.60789767895261 0.35113954516170 74.922 13 As 0.60789767895261 0.64886045483830 0.89245216645253 74.922 14 As 0.39210232104739 0.35113954516170 0.89245216645253 74.922 15 As 0.85113954516170 0.89210232104739 0.39245216645253 74.922 16 As 0.85113954516170 0.10789767895261 0.60754783354747 74.922 17 As 0.14886045483830 0.89210232104739 0.60754783354747 74.922 18 As 0.39430981390780 0.39430981390780 0.39430981390780 74.922 19 As 0.60754783354747 0.14886045483830 0.89210232104739 74.922 20 As 0.64886045483830 0.89245216645253 0.60789767895261 74.922 21 As 0.89210232104739 0.39245216645253 0.85113954516170 74.922 22 As 0.39245216645253 0.85113954516170 0.89210232104739 74.922 23 As 0.89210232104739 0.60754783354747 0.14886045483830 74.922 24 As 0.10789767895261 0.39245216645253 0.14886045483830 74.922 25 As 0.39245216645253 0.14886045483830 0.10789767895261 74.922 26 As 0.39210232104739 0.64886045483830 0.10754783354747 74.922 27 As 0.60789767895261 0.35113954516170 0.10754783354747 74.922 28 As 0.89245216645253 0.39210232104739 0.35113954516170 74.922 29 As 0.10754783354747 0.39210232104739 0.64886045483830 74.922 30 As 0.35113954516170 0.10754783354747 0.60789767895261 74.922 31 As 0.35113954516170 0.89245216645253 0.39210232104739 74.922 32 As 0.14886045483830 0.10789767895261 0.39245216645253 74.922 33 As 0.10569018609220 0.89430981390780 0.10569018609220 74.922 34 As 0.10569018609220 0.10569018609220 0.89430981390780 74.922 35 As 0.89430981390780 0.10569018609220 0.10569018609220 74.922 36 As 0.60569018609220 0.60569018609220 0.39430981390780 74.922 37 As 0.39430981390780 0.60569018609220 0.60569018609220 74.922 38 As 0.60569018609220 0.39430981390780 0.60569018609220 74.922 39 As 0.89430981390780 0.89430981390780 0.89430981390780 74.922 40 As 0.10789767895261 0.60754783354747 0.85113954516170 74.922 41 Ba 0.14845748753907 0.14845748753907 0.14845748753907 137.327 42 Ba 0.35154251246093 0.64845748753907 0.35154251246093 137.327 43 Ba 0.64845748753907 0.35154251246093 0.35154251246093 137.327 44 Ba 0.35154251246093 0.35154251246093 0.64845748753907 137.327 45 Ba 0.14845748753907 0.85154251246093 0.85154251246093 137.327 46 Ba 0.85154251246093 0.85154251246093 0.14845748753907 137.327 47 Ba 0.85154251246093 0.14845748753907 0.85154251246093 137.327 48 Ba 0.64845748753907 0.64845748753907 0.64845748753907 137.327 49 Ba 0.90873480740628 0.86027137495221 0.64939747764026 137.327 50 Ba 0.90873480740628 0.13972862504778 0.35060252235974 137.327 51 Ba 0.86027137495221 0.64939747764026 0.90873480740628 137.327 52 Ba 0.13972862504778 0.64939747764026 0.09126519259372 137.327 53 Ba 0.64939747764026 0.90873480740628 0.86027137495221 137.327 54 Ba 0.35060252235974 0.09126519259372 0.86027137495221 137.327 55 Ba 0.59126519259372 0.85060252235974 0.36027137495222 137.327 56 Ba 0.59126519259372 0.14939747764026 0.63972862504779 137.327 57 Ba 0.40873480740628 0.85060252235974 0.63972862504779 137.327 58 Ba 0.14939747764026 0.63972862504779 0.59126519259372 137.327 59 Ba 0.63972862504779 0.40873480740628 0.85060252235974 137.327 60 Ba 0.63972862504779 0.59126519259372 0.14939747764026 137.327 61 Ba 0.85060252235974 0.36027137495222 0.59126519259372 137.327 62 Ba 0.36027137495222 0.59126519259372 0.85060252235974 137.327 63 Ba 0.85060252235974 0.63972862504779 0.40873480740628 137.327 64 Ba 0.14939747764026 0.36027137495222 0.40873480740628 137.327 65 Ba 0.36027137495222 0.40873480740628 0.14939747764026 137.327 66 Ba 0.35060252235974 0.90873480740628 0.13972862504778 137.327 67 Ba 0.64939747764026 0.09126519259372 0.13972862504778 137.327 68 Ba 0.86027137495221 0.35060252235974 0.09126519259372 137.327 69 Ba 0.13972862504778 0.35060252235974 0.90873480740628 137.327 70 Ba 0.09126519259372 0.13972862504778 0.64939747764026 137.327 71 Ba 0.09126519259372 0.86027137495221 0.35060252235974 137.327 72 Ba 0.40873480740628 0.14939747764026 0.36027137495222 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.405262290000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.405262290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.405262290000001 Atomic positions (fractional): 1 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 1 2 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 2 3 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 3 4 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 4 5 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 5 6 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 6 7 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 7 8 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 8 9 As 0.60754783354747 0.85113954516170 0.10789767895261 74.922 > 9 10 As 0.64886045483830 0.10754783354747 0.39210232104739 74.922 > 10 11 As 0.89245216645253 0.60789767895261 0.64886045483830 74.922 > 11 12 As 0.10754783354747 0.60789767895261 0.35113954516170 74.922 > 12 13 As 0.60789767895261 0.64886045483830 0.89245216645253 74.922 > 13 14 As 0.39210232104739 0.35113954516170 0.89245216645253 74.922 > 14 15 As 0.85113954516170 0.89210232104739 0.39245216645253 74.922 > 15 16 As 0.85113954516170 0.10789767895261 0.60754783354747 74.922 > 16 17 As 0.14886045483830 0.89210232104739 0.60754783354747 74.922 > 17 18 As 0.39430981390780 0.39430981390780 0.39430981390780 74.922 > 18 19 As 0.60754783354747 0.14886045483830 0.89210232104739 74.922 > 19 20 As 0.64886045483830 0.89245216645253 0.60789767895261 74.922 > 20 21 As 0.89210232104739 0.39245216645253 0.85113954516170 74.922 > 21 22 As 0.39245216645253 0.85113954516170 0.89210232104739 74.922 > 22 23 As 0.89210232104739 0.60754783354747 0.14886045483830 74.922 > 23 24 As 0.10789767895261 0.39245216645253 0.14886045483830 74.922 > 24 25 As 0.39245216645253 0.14886045483830 0.10789767895261 74.922 > 25 26 As 0.39210232104739 0.64886045483830 0.10754783354747 74.922 > 26 27 As 0.60789767895261 0.35113954516170 0.10754783354747 74.922 > 27 28 As 0.89245216645253 0.39210232104739 0.35113954516170 74.922 > 28 29 As 0.10754783354747 0.39210232104739 0.64886045483830 74.922 > 29 30 As 0.35113954516170 0.10754783354747 0.60789767895261 74.922 > 30 31 As 0.35113954516170 0.89245216645253 0.39210232104739 74.922 > 31 32 As 0.14886045483830 0.10789767895261 0.39245216645253 74.922 > 32 33 As 0.10569018609220 0.89430981390780 0.10569018609220 74.922 > 33 34 As 0.10569018609220 0.10569018609220 0.89430981390780 74.922 > 34 35 As 0.89430981390780 0.10569018609220 0.10569018609220 74.922 > 35 36 As 0.60569018609220 0.60569018609220 0.39430981390780 74.922 > 36 37 As 0.39430981390780 0.60569018609220 0.60569018609220 74.922 > 37 38 As 0.60569018609220 0.39430981390780 0.60569018609220 74.922 > 38 39 As 0.89430981390780 0.89430981390780 0.89430981390780 74.922 > 39 40 As 0.10789767895261 0.60754783354747 0.85113954516170 74.922 > 40 41 Ba 0.14845748753907 0.14845748753907 0.14845748753907 137.327 > 41 42 Ba 0.35154251246093 0.64845748753907 0.35154251246093 137.327 > 42 43 Ba 0.64845748753907 0.35154251246093 0.35154251246093 137.327 > 43 44 Ba 0.35154251246093 0.35154251246093 0.64845748753907 137.327 > 44 45 Ba 0.14845748753907 0.85154251246093 0.85154251246093 137.327 > 45 46 Ba 0.85154251246093 0.85154251246093 0.14845748753907 137.327 > 46 47 Ba 0.85154251246093 0.14845748753907 0.85154251246093 137.327 > 47 48 Ba 0.64845748753907 0.64845748753907 0.64845748753907 137.327 > 48 49 Ba 0.90873480740628 0.86027137495221 0.64939747764026 137.327 > 49 50 Ba 0.90873480740628 0.13972862504778 0.35060252235974 137.327 > 50 51 Ba 0.86027137495221 0.64939747764026 0.90873480740628 137.327 > 51 52 Ba 0.13972862504778 0.64939747764026 0.09126519259372 137.327 > 52 53 Ba 0.64939747764026 0.90873480740628 0.86027137495221 137.327 > 53 54 Ba 0.35060252235974 0.09126519259372 0.86027137495221 137.327 > 54 55 Ba 0.59126519259372 0.85060252235974 0.36027137495222 137.327 > 55 56 Ba 0.59126519259372 0.14939747764026 0.63972862504779 137.327 > 56 57 Ba 0.40873480740628 0.85060252235974 0.63972862504779 137.327 > 57 58 Ba 0.14939747764026 0.63972862504779 0.59126519259372 137.327 > 58 59 Ba 0.63972862504779 0.40873480740628 0.85060252235974 137.327 > 59 60 Ba 0.63972862504779 0.59126519259372 0.14939747764026 137.327 > 60 61 Ba 0.85060252235974 0.36027137495222 0.59126519259372 137.327 > 61 62 Ba 0.36027137495222 0.59126519259372 0.85060252235974 137.327 > 62 63 Ba 0.85060252235974 0.63972862504779 0.40873480740628 137.327 > 63 64 Ba 0.14939747764026 0.36027137495222 0.40873480740628 137.327 > 64 65 Ba 0.36027137495222 0.40873480740628 0.14939747764026 137.327 > 65 66 Ba 0.35060252235974 0.90873480740628 0.13972862504778 137.327 > 66 67 Ba 0.64939747764026 0.09126519259372 0.13972862504778 137.327 > 67 68 Ba 0.86027137495221 0.35060252235974 0.09126519259372 137.327 > 68 69 Ba 0.13972862504778 0.35060252235974 0.90873480740628 137.327 > 69 70 Ba 0.09126519259372 0.13972862504778 0.64939747764026 137.327 > 70 71 Ba 0.09126519259372 0.86027137495221 0.35060252235974 137.327 > 71 72 Ba 0.40873480740628 0.14939747764026 0.36027137495222 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.3212315 0.0000000 0.0000000 0.0000000 11.3212315 0.0000000 0.0000000 0.0000000 11.3212315 -------------------------- Born effective charges -------------------------- 1 Ti 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 2 Ti 2.2473696 -0.0000000 -0.0000000 -0.0000000 2.1143379 0.1008103 -0.0000000 -0.1008103 2.1143379 3 Ti 2.1143379 -0.0000000 -0.1008103 -0.0000000 2.2473696 -0.0000000 0.1008103 -0.0000000 2.1143379 4 Ti 2.1143379 -0.0000000 0.1008103 -0.0000000 2.2473696 -0.0000000 -0.1008103 -0.0000000 2.1143379 5 Ti 2.1143379 -0.1008103 -0.0000000 0.1008103 2.1143379 -0.0000000 -0.0000000 -0.0000000 2.2473696 6 Ti 2.1143379 0.1008103 -0.0000000 -0.1008103 2.1143379 -0.0000000 -0.0000000 -0.0000000 2.2473696 7 Ti 2.2473696 -0.0000000 -0.0000000 -0.0000000 2.1143379 -0.1008103 -0.0000000 0.1008103 2.1143379 8 Ti 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 -0.0000000 -0.0000000 -0.0000000 2.1736265 9 As -3.5363468 -0.7789924 -0.6400767 -0.9663137 -3.5633628 -0.8540133 -0.6841299 -0.7307148 -3.9072809 10 As -3.5633628 0.9663137 -0.8540133 0.7789924 -3.5363468 0.6400767 -0.7307148 0.6841299 -3.9072809 11 As -3.5363468 0.6400767 -0.7789924 0.6841299 -3.9072809 0.7307148 -0.9663137 0.8540133 -3.5633628 12 As -3.5363468 -0.6400767 -0.7789924 -0.6841299 -3.9072809 -0.7307148 -0.9663137 -0.8540133 -3.5633628 13 As -3.9072809 0.7307148 0.6841299 0.8540133 -3.5633628 -0.9663137 0.6400767 -0.7789924 -3.5363467 14 As -3.9072809 0.7307148 -0.6841299 0.8540133 -3.5633628 0.9663137 -0.6400767 0.7789924 -3.5363467 15 As -3.5633628 0.8540133 0.9663137 0.7307148 -3.9072809 -0.6841299 0.7789924 -0.6400767 -3.5363467 16 As -3.5633628 -0.8540133 -0.9663137 -0.7307148 -3.9072809 -0.6841299 -0.7789924 -0.6400767 -3.5363467 17 As -3.5633628 -0.8540133 0.9663137 -0.7307148 -3.9072809 0.6841299 0.7789924 0.6400767 -3.5363467 18 As -3.3573873 -0.6562484 -0.6100045 -0.6100045 -3.3573873 -0.6562484 -0.6562484 -0.6100045 -3.3573873 19 As -3.5363468 0.7789924 0.6400767 0.9663137 -3.5633628 -0.8540133 0.6841299 -0.7307148 -3.9072809 20 As -3.5633628 -0.9663137 0.8540133 -0.7789924 -3.5363468 0.6400767 0.7307148 0.6841299 -3.9072809 21 As -3.9072809 -0.6841299 0.7307148 -0.6400767 -3.5363468 0.7789924 0.8540133 0.9663137 -3.5633628 22 As -3.5363468 0.7789924 -0.6400767 0.9663137 -3.5633628 0.8540133 -0.6841299 0.7307148 -3.9072809 23 As -3.9072809 0.6841299 -0.7307148 0.6400767 -3.5363468 0.7789924 -0.8540133 0.9663137 -3.5633628 24 As -3.9072809 0.6841299 0.7307148 0.6400767 -3.5363468 -0.7789924 0.8540133 -0.9663137 -3.5633628 25 As -3.5363468 -0.7789924 0.6400767 -0.9663137 -3.5633628 0.8540133 0.6841299 0.7307148 -3.9072809 26 As -3.9072809 -0.7307148 0.6841299 -0.8540133 -3.5633628 0.9663137 0.6400767 0.7789924 -3.5363467 27 As -3.9072809 -0.7307148 -0.6841299 -0.8540133 -3.5633628 -0.9663137 -0.6400767 -0.7789924 -3.5363467 28 As -3.5363468 -0.6400767 0.7789924 -0.6841299 -3.9072809 0.7307148 0.9663137 0.8540133 -3.5633628 29 As -3.5363468 0.6400767 0.7789924 0.6841299 -3.9072809 -0.7307148 0.9663137 -0.8540133 -3.5633628 30 As -3.5633628 -0.9663137 -0.8540133 -0.7789924 -3.5363468 -0.6400767 -0.7307148 -0.6841299 -3.9072809 31 As -3.5633628 0.9663137 0.8540133 0.7789924 -3.5363468 -0.6400767 0.7307148 -0.6841299 -3.9072809 32 As -3.5633628 0.8540133 -0.9663137 0.7307148 -3.9072809 0.6841299 -0.7789924 0.6400767 -3.5363467 33 As -3.3573873 0.6100045 -0.6562484 0.6562484 -3.3573873 0.6100045 -0.6100045 0.6562484 -3.3573873 34 As -3.3573873 -0.6100045 0.6562484 -0.6562484 -3.3573873 0.6100045 0.6100045 0.6562484 -3.3573873 35 As -3.3573873 0.6100045 0.6562484 0.6562484 -3.3573873 -0.6100045 0.6100045 -0.6562484 -3.3573873 36 As -3.3573873 -0.6562484 0.6100045 -0.6100045 -3.3573873 0.6562484 0.6562484 0.6100045 -3.3573873 37 As -3.3573873 0.6562484 0.6100045 0.6100045 -3.3573873 -0.6562484 0.6562484 -0.6100045 -3.3573873 38 As -3.3573873 0.6562484 -0.6100045 0.6100045 -3.3573873 0.6562484 -0.6562484 0.6100045 -3.3573873 39 As -3.3573873 -0.6100045 -0.6562484 -0.6562484 -3.3573873 -0.6100045 -0.6100045 -0.6562484 -3.3573873 40 As -3.9072809 -0.6841299 -0.7307148 -0.6400767 -3.5363468 -0.7789924 -0.8540133 -0.9663137 -3.5633628 41 Ba 2.8586699 -0.1395658 0.4594012 0.4594012 2.8586699 -0.1395658 -0.1395658 0.4594012 2.8586699 42 Ba 2.8586699 -0.4594012 -0.1395658 0.1395658 2.8586699 -0.4594012 0.4594012 0.1395658 2.8586699 43 Ba 2.8586699 -0.4594012 0.1395658 0.1395658 2.8586699 0.4594012 -0.4594012 -0.1395658 2.8586699 44 Ba 2.8586699 0.4594012 0.1395658 -0.1395658 2.8586699 -0.4594012 -0.4594012 0.1395658 2.8586699 45 Ba 2.8586699 0.1395658 -0.4594012 -0.4594012 2.8586699 -0.1395658 0.1395658 0.4594012 2.8586699 46 Ba 2.8586699 -0.1395658 -0.4594012 0.4594012 2.8586699 0.1395658 0.1395658 -0.4594012 2.8586699 47 Ba 2.8586699 0.1395658 0.4594012 -0.4594012 2.8586699 0.1395658 -0.1395658 -0.4594012 2.8586699 48 Ba 2.8586699 0.4594012 -0.1395658 -0.1395658 2.8586699 0.4594012 0.4594012 -0.1395658 2.8586699 49 Ba 3.2427440 -0.3732820 0.4884843 -0.0382271 2.9655017 -0.1196742 -0.0160301 -0.4622727 3.1350441 50 Ba 3.2427440 0.3732820 -0.4884843 0.0382271 2.9655017 -0.1196742 0.0160301 -0.4622727 3.1350441 51 Ba 2.9655017 -0.1196742 -0.0382271 -0.4622727 3.1350441 -0.0160301 -0.3732820 0.4884843 3.2427440 52 Ba 2.9655017 0.1196742 -0.0382271 0.4622727 3.1350441 0.0160301 -0.3732820 -0.4884843 3.2427440 53 Ba 3.1350441 -0.0160301 -0.4622727 0.4884843 3.2427440 -0.3732820 -0.1196742 -0.0382271 2.9655017 54 Ba 3.1350441 -0.0160301 0.4622727 0.4884843 3.2427440 0.3732820 0.1196742 0.0382271 2.9655017 55 Ba 3.2427440 0.4884843 0.3732820 -0.0160301 3.1350441 0.4622727 0.0382271 0.1196742 2.9655017 56 Ba 3.2427440 -0.4884843 -0.3732820 0.0160301 3.1350441 0.4622727 -0.0382271 0.1196742 2.9655017 57 Ba 3.2427440 -0.4884843 0.3732820 0.0160301 3.1350441 -0.4622727 0.0382271 -0.1196742 2.9655017 58 Ba 3.1350441 0.4622727 0.0160301 0.1196742 2.9655017 -0.0382271 -0.4884843 -0.3732820 3.2427440 59 Ba 2.9655017 0.0382271 -0.1196742 0.3732820 3.2427440 -0.4884843 -0.4622727 0.0160301 3.1350441 60 Ba 2.9655017 -0.0382271 0.1196742 -0.3732820 3.2427440 -0.4884843 0.4622727 0.0160301 3.1350441 61 Ba 3.1350441 0.4622727 -0.0160301 0.1196742 2.9655017 0.0382271 0.4884843 0.3732820 3.2427440 62 Ba 2.9655017 0.0382271 0.1196742 0.3732820 3.2427440 0.4884843 0.4622727 -0.0160301 3.1350441 63 Ba 3.1350441 -0.4622727 0.0160301 -0.1196742 2.9655017 0.0382271 -0.4884843 0.3732820 3.2427440 64 Ba 3.1350441 -0.4622727 -0.0160301 -0.1196742 2.9655017 -0.0382271 0.4884843 -0.3732820 3.2427440 65 Ba 2.9655017 -0.0382271 -0.1196742 -0.3732820 3.2427440 0.4884843 -0.4622727 -0.0160301 3.1350441 66 Ba 3.1350441 0.0160301 -0.4622727 -0.4884843 3.2427440 0.3732820 -0.1196742 0.0382271 2.9655017 67 Ba 3.1350441 0.0160301 0.4622727 -0.4884843 3.2427440 -0.3732820 0.1196742 -0.0382271 2.9655017 68 Ba 2.9655017 0.1196742 0.0382271 0.4622727 3.1350441 -0.0160301 0.3732820 0.4884843 3.2427440 69 Ba 2.9655017 -0.1196742 0.0382271 -0.4622727 3.1350441 0.0160301 0.3732820 -0.4884843 3.2427440 70 Ba 3.2427440 -0.3732820 -0.4884843 -0.0382271 2.9655017 0.1196742 0.0160301 0.4622727 3.1350441 71 Ba 3.2427440 0.3732820 0.4884843 0.0382271 2.9655017 0.1196742 -0.0160301 0.4622727 3.1350441 72 Ba 3.2427440 0.4884843 -0.3732820 -0.0160301 3.1350441 -0.4622727 -0.0382271 -0.1196742 2.9655017 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxz) 0.00000000 (xyz) 0.00000000 (xzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.31, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 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 0.886 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 -0.000 0.000) 0.000 0.886 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 -0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 -0.000 0.000) 0.000 1.133 ( 0.000 -0.000 0.000) 0.000 1.133 ( 0.000 -0.000 0.000) 0.000 1.196 ( 0.000 -0.000 0.000) 0.000 1.196 ( 0.000 -0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 -0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.472 ( -0.000 -0.000 0.000) 0.000 1.472 ( 0.000 -0.000 0.000) 0.000 1.534 ( 0.000 -0.000 0.000) 0.000 1.534 ( 0.000 -0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 -0.000 0.000) 0.000 1.552 ( 0.000 -0.000 0.000) 0.000 1.552 ( 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 1.607 ( -0.000 -0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 -0.000 0.000) 0.000 1.631 ( 0.000 -0.000 0.000) 0.000 1.631 ( 0.000 -0.000 0.000) 0.000 1.729 ( 0.000 -0.000 0.000) 0.000 1.729 ( -0.000 0.000 0.000) 0.000 1.741 ( 0.000 -0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 -0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.916 ( -0.000 0.000 0.000) 0.000 1.916 ( 0.000 -0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.969 ( -0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 -0.000 0.000) 0.000 2.001 ( -0.000 -0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 -0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.140 ( -0.000 -0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 -0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.359 ( -0.000 -0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.386 ( -0.000 -0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 -0.000 0.000) 0.000 2.500 ( -0.000 -0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 -0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.584 ( -0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.620 ( -0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 -0.000 0.000) 0.000 2.673 ( 0.000 -0.000 0.000) 0.000 2.673 ( 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 2.729 ( 0.000 -0.000 0.000) 0.000 2.729 ( -0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 -0.000 0.000) 0.000 2.794 ( 0.000 -0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.815 ( -0.000 0.000 0.000) 0.000 2.867 ( 0.000 -0.000 0.000) 0.000 2.867 ( -0.000 -0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 -0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.986 ( -0.000 -0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 -0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( -0.000 0.000 0.000) 0.000 3.041 ( 0.000 -0.000 0.000) 0.000 3.041 ( 0.000 -0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.124 ( -0.000 -0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 -0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.194 ( -0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 -0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.330 ( -0.000 -0.000 0.000) 0.000 3.330 ( 0.000 -0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.335 ( -0.000 -0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 -0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.495 ( -0.000 -0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 -0.000 0.000) 0.000 3.526 ( -0.000 -0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 -0.000 0.000) 0.000 3.673 ( 0.000 -0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 -0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 -0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.842 ( -0.000 -0.000 0.000) 0.000 3.847 ( 0.000 -0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.847 ( -0.000 -0.000 0.000) 0.000 3.848 ( 0.000 -0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.903 ( 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 4.021 ( 0.000 -0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 -0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 6.400 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 -0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 -0.000 0.000) 0.000 9.044 ( 0.000 -0.000 0.000) 0.000 9.044 ( -0.000 -0.000 0.000) 0.000 9.051 ( 0.000 -0.000 0.000) 0.000 9.051 ( 0.000 0.000 0.000) 0.000 9.051 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 9.112 ( 0.000 0.000 0.000) 0.000 9.112 ( -0.000 -0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 -0.000 0.000) 0.000 9.151 ( -0.000 -0.000 0.000) 0.000 9.156 ( 0.000 -0.000 0.000) 0.000 9.156 ( 0.000 -0.000 0.000) 0.000 9.156 ( 0.000 -0.000 0.000) 0.000 9.171 ( 0.000 0.000 0.000) 0.000 9.208 ( 0.000 0.000 0.000) 0.000 9.208 ( 0.000 0.000 0.000) 0.000 9.208 ( 0.000 0.000 0.000) 0.000 9.389 ( 0.000 0.000 0.000) 0.000 9.389 ( 0.000 -0.000 0.000) 0.000 9.389 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 16.333 0.000 0.000) 16.333 0.313 ( 16.333 0.000 0.000) 16.333 0.690 ( 35.723 0.000 0.000) 35.723 0.796 ( -7.082 0.000 0.000) 7.082 0.796 ( -7.082 0.000 0.000) 7.082 0.984 ( 8.867 0.000 0.000) 8.867 0.987 ( 5.248 0.000 0.000) 5.248 0.987 ( 5.248 0.000 0.000) 5.248 1.037 ( 13.733 0.000 0.000) 13.733 1.126 ( 0.016 0.000 0.000) 0.016 1.126 ( 0.016 0.000 0.000) 0.016 1.196 ( 5.607 0.000 0.000) 5.607 1.210 ( 1.855 0.000 0.000) 1.855 1.210 ( 1.855 0.000 0.000) 1.855 1.237 ( 3.919 0.000 0.000) 3.919 1.394 ( -3.805 0.000 0.000) 3.805 1.405 ( -3.768 0.000 0.000) 3.768 1.405 ( -3.768 0.000 0.000) 3.768 1.416 ( -2.568 0.000 0.000) 2.568 1.429 ( -4.263 0.000 0.000) 4.263 1.429 ( -4.263 0.000 0.000) 4.263 1.461 ( -0.862 0.000 0.000) 0.862 1.472 ( -2.712 0.000 0.000) 2.712 1.516 ( -7.881 0.000 0.000) 7.881 1.517 ( -0.259 0.000 0.000) 0.259 1.517 ( -0.259 0.000 0.000) 0.259 1.538 ( -0.157 0.000 0.000) 0.157 1.539 ( -1.187 0.000 0.000) 1.187 1.539 ( -1.187 0.000 0.000) 1.187 1.556 ( -1.221 0.000 0.000) 1.221 1.562 ( -1.870 0.000 0.000) 1.870 1.606 ( 0.524 0.000 0.000) 0.524 1.606 ( 0.524 0.000 0.000) 0.524 1.608 ( -0.784 0.000 0.000) 0.784 1.620 ( -1.560 0.000 0.000) 1.560 1.638 ( -0.854 0.000 0.000) 0.854 1.638 ( -0.854 0.000 0.000) 0.854 1.693 ( -6.839 0.000 0.000) 6.839 1.706 ( -3.629 0.000 0.000) 3.629 1.706 ( -3.629 0.000 0.000) 3.629 1.709 ( 0.169 0.000 0.000) 0.169 1.722 ( -1.359 0.000 0.000) 1.359 1.768 ( 0.373 0.000 0.000) 0.373 1.772 ( 0.148 0.000 0.000) 0.148 1.772 ( 0.148 0.000 0.000) 0.148 1.790 ( 0.302 0.000 0.000) 0.302 1.800 ( -1.009 0.000 0.000) 1.009 1.800 ( -1.009 0.000 0.000) 1.009 1.801 ( -1.414 0.000 0.000) 1.414 1.854 ( -4.034 0.000 0.000) 4.034 1.907 ( 0.352 0.000 0.000) 0.352 1.907 ( 0.352 0.000 0.000) 0.352 1.920 ( -0.828 0.000 0.000) 0.828 1.947 ( 0.497 0.000 0.000) 0.497 1.947 ( 0.497 0.000 0.000) 0.497 1.963 ( -4.879 0.000 0.000) 4.879 1.983 ( -1.981 0.000 0.000) 1.981 2.018 ( -5.561 0.000 0.000) 5.561 2.023 ( -2.396 0.000 0.000) 2.396 2.030 ( 1.448 0.000 0.000) 1.448 2.030 ( 1.448 0.000 0.000) 1.448 2.033 ( -1.004 0.000 0.000) 1.004 2.054 ( -0.036 0.000 0.000) 0.036 2.072 ( 4.207 0.000 0.000) 4.207 2.072 ( 4.207 0.000 0.000) 4.207 2.083 ( -7.654 0.000 0.000) 7.654 2.174 ( 3.407 0.000 0.000) 3.407 2.197 ( 4.965 0.000 0.000) 4.965 2.197 ( 4.965 0.000 0.000) 4.965 2.215 ( 4.812 0.000 0.000) 4.812 2.240 ( 1.216 0.000 0.000) 1.216 2.261 ( 5.950 0.000 0.000) 5.950 2.313 ( -0.507 0.000 0.000) 0.507 2.313 ( -0.507 0.000 0.000) 0.507 2.360 ( 0.359 0.000 0.000) 0.359 2.360 ( 0.359 0.000 0.000) 0.359 2.364 ( 2.239 0.000 0.000) 2.239 2.392 ( -2.840 0.000 0.000) 2.840 2.400 ( 0.114 0.000 0.000) 0.114 2.400 ( 0.114 0.000 0.000) 0.114 2.488 ( 2.080 0.000 0.000) 2.080 2.490 ( -1.477 0.000 0.000) 1.477 2.490 ( -1.477 0.000 0.000) 1.477 2.500 ( -1.514 0.000 0.000) 1.514 2.514 ( -0.759 0.000 0.000) 0.759 2.538 ( -3.740 0.000 0.000) 3.740 2.563 ( -3.915 0.000 0.000) 3.915 2.619 ( -1.729 0.000 0.000) 1.729 2.631 ( 0.790 0.000 0.000) 0.790 2.631 ( 0.790 0.000 0.000) 0.790 2.649 ( 0.322 0.000 0.000) 0.322 2.650 ( 1.802 0.000 0.000) 1.802 2.678 ( -0.115 0.000 0.000) 0.115 2.678 ( -0.115 0.000 0.000) 0.115 2.682 ( 1.449 0.000 0.000) 1.449 2.697 ( 3.349 0.000 0.000) 3.349 2.722 ( -1.851 0.000 0.000) 1.851 2.733 ( 0.616 0.000 0.000) 0.616 2.733 ( 0.616 0.000 0.000) 0.616 2.757 ( -1.374 0.000 0.000) 1.374 2.781 ( 2.997 0.000 0.000) 2.997 2.789 ( 2.018 0.000 0.000) 2.018 2.799 ( -0.128 0.000 0.000) 0.128 2.799 ( -0.128 0.000 0.000) 0.128 2.806 ( 4.929 0.000 0.000) 4.929 2.820 ( 5.739 0.000 0.000) 5.739 2.849 ( -0.124 0.000 0.000) 0.124 2.849 ( -0.124 0.000 0.000) 0.124 2.861 ( 0.309 0.000 0.000) 0.309 2.898 ( 1.001 0.000 0.000) 1.001 2.910 ( -1.042 0.000 0.000) 1.042 2.910 ( -1.042 0.000 0.000) 1.042 2.956 ( 1.102 0.000 0.000) 1.102 2.962 ( -2.022 0.000 0.000) 2.022 2.962 ( -2.022 0.000 0.000) 2.022 2.999 ( -0.423 0.000 0.000) 0.423 3.004 ( -0.755 0.000 0.000) 0.755 3.004 ( -0.755 0.000 0.000) 0.755 3.017 ( -0.348 0.000 0.000) 0.348 3.044 ( -5.832 0.000 0.000) 5.832 3.077 ( 1.381 0.000 0.000) 1.381 3.077 ( 1.381 0.000 0.000) 1.381 3.171 ( -1.558 0.000 0.000) 1.558 3.171 ( -1.558 0.000 0.000) 1.558 3.184 ( -3.142 0.000 0.000) 3.142 3.204 ( -0.763 0.000 0.000) 0.763 3.207 ( 0.846 0.000 0.000) 0.846 3.207 ( 0.846 0.000 0.000) 0.846 3.221 ( -0.357 0.000 0.000) 0.357 3.232 ( -0.621 0.000 0.000) 0.621 3.235 ( -0.470 0.000 0.000) 0.470 3.242 ( 0.872 0.000 0.000) 0.872 3.242 ( 0.872 0.000 0.000) 0.872 3.281 ( 1.491 0.000 0.000) 1.491 3.281 ( 1.491 0.000 0.000) 1.491 3.284 ( -0.919 0.000 0.000) 0.919 3.318 ( -0.987 0.000 0.000) 0.987 3.318 ( -0.987 0.000 0.000) 0.987 3.321 ( 1.207 0.000 0.000) 1.207 3.330 ( -0.220 0.000 0.000) 0.220 3.330 ( -0.220 0.000 0.000) 0.220 3.349 ( 1.458 0.000 0.000) 1.458 3.417 ( 3.759 0.000 0.000) 3.759 3.452 ( -3.173 0.000 0.000) 3.173 3.452 ( -3.173 0.000 0.000) 3.173 3.475 ( -0.569 0.000 0.000) 0.569 3.481 ( 0.186 0.000 0.000) 0.186 3.484 ( 0.066 0.000 0.000) 0.066 3.489 ( 0.191 0.000 0.000) 0.191 3.494 ( -0.023 0.000 0.000) 0.023 3.516 ( 1.950 0.000 0.000) 1.950 3.520 ( -0.453 0.000 0.000) 0.453 3.520 ( -0.453 0.000 0.000) 0.453 3.536 ( 1.784 0.000 0.000) 1.784 3.575 ( -0.347 0.000 0.000) 0.347 3.589 ( 1.037 0.000 0.000) 1.037 3.658 ( -1.102 0.000 0.000) 1.102 3.668 ( -0.306 0.000 0.000) 0.306 3.716 ( -3.359 0.000 0.000) 3.359 3.727 ( 0.253 0.000 0.000) 0.253 3.743 ( 1.653 0.000 0.000) 1.653 3.743 ( 1.653 0.000 0.000) 1.653 3.767 ( -0.123 0.000 0.000) 0.123 3.771 ( 0.963 0.000 0.000) 0.963 3.771 ( 0.963 0.000 0.000) 0.963 3.784 ( -1.384 0.000 0.000) 1.384 3.801 ( -2.459 0.000 0.000) 2.459 3.807 ( -0.952 0.000 0.000) 0.952 3.834 ( -0.873 0.000 0.000) 0.873 3.834 ( -0.873 0.000 0.000) 0.873 3.872 ( 2.233 0.000 0.000) 2.233 3.872 ( 2.233 0.000 0.000) 2.233 3.905 ( 0.820 0.000 0.000) 0.820 3.916 ( 0.180 0.000 0.000) 0.180 3.954 ( 1.904 0.000 0.000) 1.904 3.954 ( 1.904 0.000 0.000) 1.904 3.956 ( 7.057 0.000 0.000) 7.057 4.001 ( -1.979 0.000 0.000) 1.979 4.001 ( -1.979 0.000 0.000) 1.979 4.026 ( 1.164 0.000 0.000) 1.164 4.058 ( -1.070 0.000 0.000) 1.070 4.058 ( -1.070 0.000 0.000) 1.070 4.067 ( -0.090 0.000 0.000) 0.090 4.254 ( -5.624 0.000 0.000) 5.624 6.405 ( 0.436 0.000 0.000) 0.436 6.406 ( 0.228 0.000 0.000) 0.228 6.464 ( 0.489 0.000 0.000) 0.489 6.472 ( -0.125 0.000 0.000) 0.125 6.475 ( 0.214 0.000 0.000) 0.214 6.499 ( -0.379 0.000 0.000) 0.379 6.503 ( 0.062 0.000 0.000) 0.062 6.503 ( 0.062 0.000 0.000) 0.062 9.043 ( 0.110 0.000 0.000) 0.110 9.043 ( 0.110 0.000 0.000) 0.110 9.057 ( 0.629 0.000 0.000) 0.629 9.063 ( 0.338 0.000 0.000) 0.338 9.063 ( 0.338 0.000 0.000) 0.338 9.076 ( -0.104 0.000 0.000) 0.104 9.083 ( 0.537 0.000 0.000) 0.537 9.083 ( 0.537 0.000 0.000) 0.537 9.112 ( 0.130 0.000 0.000) 0.130 9.113 ( 0.138 0.000 0.000) 0.138 9.120 ( -0.004 0.000 0.000) 0.004 9.140 ( -0.896 0.000 0.000) 0.896 9.144 ( -0.740 0.000 0.000) 0.740 9.144 ( -0.740 0.000 0.000) 0.740 9.162 ( 0.538 0.000 0.000) 0.538 9.174 ( 0.098 0.000 0.000) 0.098 9.176 ( 0.810 0.000 0.000) 0.810 9.176 ( 0.810 0.000 0.000) 0.810 9.208 ( 0.802 0.000 0.000) 0.802 9.208 ( 0.802 0.000 0.000) 0.802 9.367 ( -2.073 0.000 0.000) 2.073 9.367 ( -2.073 0.000 0.000) 2.073 9.392 ( 0.357 0.000 0.000) 0.357 9.421 ( -0.880 0.000 0.000) 0.880 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.000 0.000 0.000) 0.000 0.584 ( 0.000 0.000 0.000) 0.000 0.610 ( -0.000 0.000 0.000) 0.000 0.610 ( -0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.085 ( -0.000 0.000 0.000) 0.000 1.085 ( -0.000 0.000 0.000) 0.000 1.176 ( -7.694 0.000 0.000) 7.694 1.176 ( 7.694 0.000 0.000) 7.694 1.253 ( -13.546 0.000 0.000) 13.546 1.253 ( 13.546 0.000 0.000) 13.546 1.285 ( -0.000 0.000 0.000) 0.000 1.285 ( -0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.330 ( -10.051 0.000 0.000) 10.051 1.330 ( 10.051 0.000 0.000) 10.051 1.365 ( -1.018 0.000 0.000) 1.018 1.365 ( 1.018 0.000 0.000) 1.018 1.397 ( -14.746 0.000 0.000) 14.746 1.397 ( 14.747 0.000 0.000) 14.747 1.400 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.516 ( -2.913 0.000 0.000) 2.913 1.516 ( 2.913 0.000 0.000) 2.913 1.551 ( -1.520 0.000 0.000) 1.520 1.551 ( 1.520 0.000 0.000) 1.520 1.567 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.588 ( -0.000 0.000 0.000) 0.000 1.588 ( -0.000 0.000 0.000) 0.000 1.604 ( -1.688 0.000 0.000) 1.688 1.604 ( 1.688 0.000 0.000) 1.688 1.621 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.701 ( -2.742 0.000 0.000) 2.742 1.701 ( 2.742 0.000 0.000) 2.742 1.747 ( -1.645 0.000 0.000) 1.645 1.747 ( 1.645 0.000 0.000) 1.645 1.778 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.810 ( -2.237 0.000 0.000) 2.237 1.810 ( 2.237 0.000 0.000) 2.237 1.881 ( -0.543 0.000 0.000) 0.543 1.881 ( 0.543 0.000 0.000) 0.543 1.900 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.981 ( -2.710 0.000 0.000) 2.710 1.981 ( 2.710 0.000 0.000) 2.710 1.982 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.996 ( -0.616 0.000 0.000) 0.616 1.996 ( 0.616 0.000 0.000) 0.616 2.037 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.081 ( -0.236 0.000 0.000) 0.236 2.081 ( 0.236 0.000 0.000) 0.236 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.223 ( -2.707 0.000 0.000) 2.707 2.223 ( 2.707 0.000 0.000) 2.707 2.277 ( -0.000 0.000 0.000) 0.000 2.277 ( -0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.324 ( -2.534 0.000 0.000) 2.534 2.324 ( 2.534 0.000 0.000) 2.534 2.368 ( -1.022 0.000 0.000) 1.022 2.368 ( 1.022 0.000 0.000) 1.022 2.372 ( -0.000 0.000 0.000) 0.000 2.372 ( -0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.461 ( -0.955 0.000 0.000) 0.955 2.461 ( 0.955 0.000 0.000) 0.955 2.475 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.517 ( -0.037 0.000 0.000) 0.037 2.517 ( 0.037 0.000 0.000) 0.037 2.565 ( -3.761 0.000 0.000) 3.761 2.565 ( 3.761 0.000 0.000) 3.761 2.642 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.673 ( -2.186 0.000 0.000) 2.186 2.673 ( 2.186 0.000 0.000) 2.186 2.680 ( -1.976 0.000 0.000) 1.976 2.680 ( 1.976 0.000 0.000) 1.976 2.746 ( -0.560 0.000 0.000) 0.560 2.746 ( 0.560 0.000 0.000) 0.560 2.754 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.813 ( -0.350 0.000 0.000) 0.350 2.813 ( 0.350 0.000 0.000) 0.350 2.869 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.888 ( -1.782 0.000 0.000) 1.782 2.888 ( 1.782 0.000 0.000) 1.782 2.891 ( -2.476 0.000 0.000) 2.476 2.891 ( 2.476 0.000 0.000) 2.476 2.894 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.956 ( -2.180 0.000 0.000) 2.180 2.956 ( 2.180 0.000 0.000) 2.180 2.989 ( -1.171 0.000 0.000) 1.171 2.989 ( 1.171 0.000 0.000) 1.171 2.994 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.174 ( -1.640 0.000 0.000) 1.640 3.174 ( 1.640 0.000 0.000) 1.640 3.215 ( -0.445 0.000 0.000) 0.445 3.215 ( 0.445 0.000 0.000) 0.445 3.216 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.257 ( -0.000 0.000 0.000) 0.000 3.257 ( -0.000 0.000 0.000) 0.000 3.265 ( -1.710 0.000 0.000) 1.710 3.265 ( 1.710 0.000 0.000) 1.710 3.287 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.337 ( -0.000 0.000 0.000) 0.000 3.337 ( -0.000 0.000 0.000) 0.000 3.350 ( -1.377 0.000 0.000) 1.377 3.350 ( 1.377 0.000 0.000) 1.377 3.409 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.463 ( -1.091 0.000 0.000) 1.091 3.463 ( 1.091 0.000 0.000) 1.091 3.484 ( -0.132 0.000 0.000) 0.132 3.484 ( 0.132 0.000 0.000) 0.132 3.488 ( -0.207 0.000 0.000) 0.207 3.488 ( 0.207 0.000 0.000) 0.207 3.515 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.556 ( -1.617 0.000 0.000) 1.617 3.556 ( 1.617 0.000 0.000) 1.617 3.591 ( -2.302 0.000 0.000) 2.302 3.591 ( 2.302 0.000 0.000) 2.302 3.645 ( -0.687 0.000 0.000) 0.687 3.645 ( 0.687 0.000 0.000) 0.687 3.697 ( -2.057 0.000 0.000) 2.057 3.697 ( 2.057 0.000 0.000) 2.057 3.763 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.764 ( -0.631 0.000 0.000) 0.631 3.764 ( 0.631 0.000 0.000) 0.631 3.780 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.795 ( -0.483 0.000 0.000) 0.483 3.795 ( 0.483 0.000 0.000) 0.483 3.824 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 3.914 ( -0.282 0.000 0.000) 0.282 3.914 ( 0.282 0.000 0.000) 0.282 3.917 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.947 ( -0.000 0.000 0.000) 0.000 3.947 ( -0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.043 ( -0.164 0.000 0.000) 0.164 4.043 ( 0.164 0.000 0.000) 0.164 4.121 ( -7.621 0.000 0.000) 7.621 4.121 ( 7.621 0.000 0.000) 7.621 6.409 ( -0.033 0.000 0.000) 0.033 6.409 ( 0.033 0.000 0.000) 0.033 6.470 ( -0.125 0.000 0.000) 0.125 6.470 ( 0.125 0.000 0.000) 0.125 6.487 ( -0.882 0.000 0.000) 0.882 6.487 ( 0.882 0.000 0.000) 0.882 6.504 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 9.045 ( 0.000 0.000 0.000) 0.000 9.045 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 9.070 ( -0.576 0.000 0.000) 0.576 9.070 ( 0.576 0.000 0.000) 0.576 9.106 ( 0.000 0.000 0.000) 0.000 9.106 ( 0.000 0.000 0.000) 0.000 9.115 ( -0.005 0.000 0.000) 0.005 9.115 ( 0.005 0.000 0.000) 0.005 9.124 ( -0.639 0.000 0.000) 0.639 9.124 ( 0.639 0.000 0.000) 0.639 9.126 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 0.000 0.000) 0.000 9.171 ( -0.356 0.000 0.000) 0.356 9.171 ( 0.356 0.000 0.000) 0.356 9.176 ( 0.000 0.000 0.000) 0.000 9.176 ( 0.000 0.000 0.000) 0.000 9.231 ( 0.000 0.000 0.000) 0.000 9.231 ( 0.000 0.000 0.000) 0.000 9.337 ( 0.000 0.000 0.000) 0.000 9.337 ( 0.000 0.000 0.000) 0.000 9.403 ( -0.881 0.000 0.000) 0.881 9.403 ( 0.881 0.000 0.000) 0.881 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 11.957 11.957 0.000) 16.910 0.531 ( 13.581 13.581 0.000) 19.207 0.827 ( 0.228 0.228 0.000) 0.323 0.861 ( 1.091 1.091 0.000) 1.543 0.903 ( 20.623 20.623 0.000) 29.165 0.936 ( 0.019 0.019 0.000) 0.027 1.008 ( 4.726 4.726 0.000) 6.684 1.040 ( 4.219 4.219 0.000) 5.967 1.142 ( 1.594 1.594 0.000) 2.255 1.151 ( -0.023 -0.023 0.000) 0.033 1.152 ( 6.771 6.771 0.000) 9.575 1.187 ( 1.687 1.687 0.000) 2.386 1.205 ( 3.416 3.416 0.000) 4.831 1.235 ( 2.462 2.462 0.000) 3.482 1.247 ( 1.324 1.324 0.000) 1.872 1.298 ( -6.715 -6.715 0.000) 9.496 1.366 ( -2.824 -2.824 0.000) 3.993 1.372 ( -3.309 -3.309 0.000) 4.680 1.389 ( -2.412 -2.412 0.000) 3.411 1.417 ( -3.392 -3.392 0.000) 4.797 1.430 ( -0.840 -0.840 0.000) 1.188 1.447 ( -2.363 -2.363 0.000) 3.341 1.453 ( -3.406 -3.406 0.000) 4.817 1.465 ( -0.494 -0.494 0.000) 0.698 1.486 ( -0.142 -0.142 0.000) 0.201 1.510 ( -1.821 -1.821 0.000) 2.575 1.522 ( -1.535 -1.535 0.000) 2.171 1.534 ( -0.484 -0.484 0.000) 0.685 1.540 ( -0.989 -0.989 0.000) 1.399 1.566 ( -1.555 -1.555 0.000) 2.200 1.568 ( -0.224 -0.224 0.000) 0.317 1.587 ( -1.174 -1.174 0.000) 1.661 1.602 ( -3.396 -3.396 0.000) 4.802 1.612 ( -1.035 -1.035 0.000) 1.464 1.619 ( 1.223 1.223 0.000) 1.730 1.639 ( 1.423 1.423 0.000) 2.013 1.645 ( 2.338 2.338 0.000) 3.307 1.678 ( -1.289 -1.289 0.000) 1.823 1.685 ( -0.714 -0.714 0.000) 1.010 1.709 ( -1.207 -1.207 0.000) 1.707 1.718 ( -0.801 -0.801 0.000) 1.132 1.720 ( -2.545 -2.545 0.000) 3.599 1.730 ( -1.223 -1.223 0.000) 1.729 1.761 ( -2.238 -2.238 0.000) 3.166 1.767 ( -1.601 -1.601 0.000) 2.263 1.775 ( 0.649 0.649 0.000) 0.918 1.781 ( 1.033 1.033 0.000) 1.460 1.792 ( -1.309 -1.309 0.000) 1.851 1.798 ( 0.791 0.791 0.000) 1.119 1.838 ( -1.018 -1.018 0.000) 1.439 1.895 ( -1.368 -1.368 0.000) 1.935 1.906 ( -1.017 -1.017 0.000) 1.438 1.924 ( -1.598 -1.598 0.000) 2.260 1.935 ( -1.622 -1.622 0.000) 2.293 1.943 ( 0.663 0.663 0.000) 0.938 1.945 ( -0.697 -0.697 0.000) 0.985 1.979 ( -0.728 -0.728 0.000) 1.030 1.984 ( 0.614 0.614 0.000) 0.869 1.997 ( -1.120 -1.120 0.000) 1.584 2.027 ( -1.130 -1.130 0.000) 1.597 2.033 ( -0.117 -0.117 0.000) 0.165 2.067 ( 0.314 0.314 0.000) 0.444 2.070 ( -2.360 -2.360 0.000) 3.338 2.074 ( 1.567 1.567 0.000) 2.216 2.113 ( -0.515 -0.515 0.000) 0.729 2.114 ( -2.937 -2.937 0.000) 4.154 2.134 ( 0.496 0.496 0.000) 0.702 2.161 ( -0.014 -0.014 0.000) 0.020 2.226 ( 4.229 4.229 0.000) 5.980 2.228 ( 0.900 0.900 0.000) 1.273 2.259 ( 2.912 2.912 0.000) 4.118 2.269 ( 0.348 0.348 0.000) 0.493 2.317 ( 1.587 1.587 0.000) 2.245 2.332 ( 0.069 0.069 0.000) 0.097 2.342 ( 1.324 1.324 0.000) 1.872 2.352 ( 1.168 1.168 0.000) 1.652 2.367 ( 0.875 0.875 0.000) 1.237 2.368 ( 0.710 0.710 0.000) 1.004 2.396 ( -1.947 -1.947 0.000) 2.753 2.423 ( -0.554 -0.554 0.000) 0.783 2.456 ( -0.591 -0.591 0.000) 0.836 2.465 ( 0.853 0.853 0.000) 1.206 2.473 ( -1.134 -1.134 0.000) 1.604 2.514 ( 0.408 0.408 0.000) 0.577 2.535 ( -0.997 -0.997 0.000) 1.410 2.565 ( -1.437 -1.437 0.000) 2.032 2.571 ( -1.123 -1.123 0.000) 1.589 2.576 ( -1.277 -1.277 0.000) 1.806 2.590 ( -1.899 -1.899 0.000) 2.686 2.632 ( -0.049 -0.049 0.000) 0.070 2.644 ( 0.191 0.191 0.000) 0.271 2.645 ( -0.320 -0.320 0.000) 0.453 2.679 ( 1.422 1.422 0.000) 2.011 2.699 ( -1.506 -1.506 0.000) 2.130 2.713 ( 0.572 0.572 0.000) 0.809 2.729 ( 1.460 1.460 0.000) 2.065 2.735 ( 0.236 0.236 0.000) 0.334 2.737 ( 2.170 2.170 0.000) 3.068 2.757 ( 0.085 0.085 0.000) 0.120 2.761 ( 0.957 0.957 0.000) 1.354 2.768 ( 0.857 0.857 0.000) 1.213 2.777 ( 1.374 1.374 0.000) 1.943 2.794 ( 1.159 1.159 0.000) 1.639 2.802 ( -0.492 -0.492 0.000) 0.695 2.827 ( 1.045 1.045 0.000) 1.478 2.839 ( 1.663 1.663 0.000) 2.352 2.844 ( 1.178 1.178 0.000) 1.665 2.851 ( -1.697 -1.697 0.000) 2.399 2.874 ( 0.412 0.412 0.000) 0.583 2.898 ( 0.753 0.753 0.000) 1.064 2.903 ( -1.548 -1.548 0.000) 2.190 2.930 ( -1.086 -1.086 0.000) 1.536 2.933 ( 0.276 0.276 0.000) 0.390 2.949 ( -1.134 -1.134 0.000) 1.604 2.951 ( -0.179 -0.179 0.000) 0.254 2.990 ( -0.437 -0.437 0.000) 0.617 2.993 ( 0.203 0.203 0.000) 0.287 3.011 ( 0.686 0.686 0.000) 0.970 3.011 ( -2.361 -2.361 0.000) 3.339 3.041 ( -0.566 -0.566 0.000) 0.801 3.090 ( 0.697 0.697 0.000) 0.985 3.115 ( 1.036 1.036 0.000) 1.464 3.159 ( -1.004 -1.004 0.000) 1.420 3.163 ( -1.224 -1.224 0.000) 1.730 3.177 ( -1.757 -1.757 0.000) 2.484 3.185 ( -0.661 -0.661 0.000) 0.934 3.191 ( 0.514 0.514 0.000) 0.727 3.206 ( -0.804 -0.804 0.000) 1.137 3.220 ( 0.898 0.898 0.000) 1.270 3.235 ( 0.214 0.214 0.000) 0.303 3.236 ( 0.361 0.361 0.000) 0.510 3.257 ( 0.840 0.840 0.000) 1.188 3.260 ( 1.518 1.518 0.000) 2.147 3.263 ( 0.799 0.799 0.000) 1.130 3.279 ( 0.032 0.032 0.000) 0.046 3.293 ( -0.177 -0.177 0.000) 0.250 3.302 ( -0.495 -0.495 0.000) 0.700 3.305 ( -1.148 -1.148 0.000) 1.624 3.319 ( -0.648 -0.648 0.000) 0.916 3.331 ( 2.169 2.169 0.000) 3.067 3.345 ( 0.239 0.239 0.000) 0.338 3.398 ( 1.469 1.469 0.000) 2.077 3.414 ( 0.524 0.524 0.000) 0.741 3.430 ( -2.024 -2.024 0.000) 2.862 3.452 ( -0.486 -0.486 0.000) 0.688 3.464 ( -1.135 -1.135 0.000) 1.604 3.468 ( -0.781 -0.781 0.000) 1.104 3.487 ( 0.317 0.317 0.000) 0.448 3.489 ( 0.444 0.444 0.000) 0.628 3.507 ( -0.596 -0.596 0.000) 0.843 3.507 ( 0.389 0.389 0.000) 0.550 3.521 ( 0.869 0.869 0.000) 1.229 3.523 ( 0.310 0.310 0.000) 0.438 3.533 ( 0.602 0.602 0.000) 0.852 3.579 ( -0.178 -0.178 0.000) 0.252 3.584 ( -0.102 -0.102 0.000) 0.145 3.654 ( -1.468 -1.468 0.000) 2.076 3.666 ( 0.073 0.073 0.000) 0.103 3.705 ( -1.803 -1.803 0.000) 2.550 3.731 ( -0.306 -0.306 0.000) 0.433 3.747 ( -0.332 -0.332 0.000) 0.470 3.755 ( 1.307 1.307 0.000) 1.849 3.759 ( -0.781 -0.781 0.000) 1.105 3.769 ( 0.831 0.831 0.000) 1.175 3.771 ( 1.749 1.749 0.000) 2.473 3.801 ( 0.961 0.961 0.000) 1.359 3.811 ( 0.724 0.724 0.000) 1.024 3.819 ( 0.130 0.130 0.000) 0.184 3.834 ( -0.317 -0.317 0.000) 0.449 3.859 ( 0.274 0.274 0.000) 0.387 3.870 ( 1.556 1.556 0.000) 2.201 3.890 ( -0.272 -0.272 0.000) 0.385 3.905 ( 1.644 1.644 0.000) 2.325 3.907 ( -0.384 -0.384 0.000) 0.543 3.928 ( 0.579 0.579 0.000) 0.819 3.967 ( 1.193 1.193 0.000) 1.687 3.980 ( -1.618 -1.618 0.000) 2.288 4.001 ( 2.634 2.634 0.000) 3.726 4.003 ( -0.642 -0.642 0.000) 0.908 4.027 ( 0.638 0.638 0.000) 0.903 4.046 ( -0.955 -0.955 0.000) 1.350 4.049 ( -0.757 -0.757 0.000) 1.071 4.065 ( -0.179 -0.179 0.000) 0.253 4.216 ( -4.211 -4.211 0.000) 5.955 6.409 ( 0.218 0.218 0.000) 0.308 6.409 ( 0.292 0.292 0.000) 0.412 6.469 ( 0.379 0.379 0.000) 0.535 6.475 ( 0.252 0.252 0.000) 0.356 6.475 ( 0.099 0.099 0.000) 0.140 6.497 ( -0.246 -0.246 0.000) 0.347 6.503 ( -0.042 -0.042 0.000) 0.060 6.504 ( 0.082 0.082 0.000) 0.116 9.041 ( -0.036 -0.036 0.000) 0.051 9.048 ( 0.442 0.442 0.000) 0.626 9.062 ( 0.309 0.309 0.000) 0.437 9.064 ( -0.125 -0.125 0.000) 0.177 9.075 ( -0.315 -0.315 0.000) 0.445 9.077 ( 0.959 0.959 0.000) 1.356 9.084 ( 0.224 0.224 0.000) 0.316 9.087 ( 0.874 0.874 0.000) 1.236 9.103 ( -0.076 -0.076 0.000) 0.107 9.115 ( 0.188 0.188 0.000) 0.266 9.123 ( 0.825 0.825 0.000) 1.167 9.138 ( -0.515 -0.515 0.000) 0.729 9.146 ( -0.123 -0.123 0.000) 0.173 9.151 ( -0.038 -0.038 0.000) 0.054 9.160 ( -0.695 -0.695 0.000) 0.983 9.171 ( 0.267 0.267 0.000) 0.377 9.189 ( 1.093 1.093 0.000) 1.546 9.198 ( 1.427 1.427 0.000) 2.018 9.207 ( -0.038 -0.038 0.000) 0.054 9.210 ( 0.552 0.552 0.000) 0.781 9.347 ( -1.918 -1.918 0.000) 2.712 9.365 ( -1.230 -1.230 0.000) 1.740 9.370 ( -0.975 -0.975 0.000) 1.379 9.396 ( -1.637 -1.637 0.000) 2.315 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 8.935 0.000) 8.935 0.694 ( -0.000 8.145 0.000) 8.145 0.730 ( 0.000 12.173 0.000) 12.173 0.784 ( -0.000 14.098 0.000) 14.098 1.024 ( 0.000 -5.387 0.000) 5.387 1.027 ( -0.000 -5.275 0.000) 5.275 1.097 ( 0.000 1.352 0.000) 1.352 1.117 ( 0.000 2.476 0.000) 2.476 1.172 ( 0.000 -4.421 0.000) 4.421 1.191 ( -0.000 -4.762 0.000) 4.762 1.230 ( 0.000 -0.078 0.000) 0.078 1.234 ( -0.000 -2.470 0.000) 2.470 1.248 ( 0.000 -2.726 0.000) 2.726 1.260 ( 0.000 4.555 0.000) 4.555 1.304 ( 0.000 -2.809 0.000) 2.809 1.314 ( -0.000 1.601 0.000) 1.601 1.335 ( -0.000 1.049 0.000) 1.049 1.351 ( 0.000 -0.806 0.000) 0.806 1.372 ( 0.000 -1.389 0.000) 1.389 1.390 ( 0.000 1.478 0.000) 1.478 1.391 ( -0.000 3.898 0.000) 3.898 1.418 ( -0.000 -0.891 0.000) 0.891 1.418 ( 0.000 1.976 0.000) 1.976 1.445 ( -0.000 2.868 0.000) 2.868 1.446 ( 0.000 3.110 0.000) 3.110 1.466 ( 0.000 -0.737 0.000) 0.737 1.486 ( -0.000 -2.340 0.000) 2.340 1.522 ( 0.000 0.435 0.000) 0.435 1.529 ( -0.000 -1.565 0.000) 1.565 1.541 ( 0.000 -2.176 0.000) 2.176 1.561 ( 0.000 1.089 0.000) 1.089 1.562 ( 0.000 0.867 0.000) 0.867 1.578 ( 0.000 0.485 0.000) 0.485 1.605 ( 0.000 0.004 0.000) 0.004 1.615 ( -0.000 -0.860 0.000) 0.860 1.643 ( 0.000 1.758 0.000) 1.758 1.651 ( 0.000 0.942 0.000) 0.942 1.660 ( 0.000 -0.295 0.000) 0.295 1.668 ( 0.000 3.431 0.000) 3.431 1.677 ( 0.000 4.633 0.000) 4.633 1.697 ( 0.000 -1.913 0.000) 1.913 1.710 ( 0.000 3.295 0.000) 3.295 1.719 ( -0.000 -1.191 0.000) 1.191 1.727 ( 0.000 -1.399 0.000) 1.399 1.732 ( 0.000 -0.978 0.000) 0.978 1.738 ( 0.000 -3.683 0.000) 3.683 1.781 ( 0.000 -0.305 0.000) 0.305 1.783 ( 0.000 -0.733 0.000) 0.733 1.831 ( 0.000 -1.544 0.000) 1.544 1.845 ( -0.000 -1.902 0.000) 1.902 1.867 ( -0.000 1.061 0.000) 1.061 1.870 ( 0.000 1.681 0.000) 1.681 1.883 ( 0.000 -1.872 0.000) 1.872 1.912 ( 0.000 0.708 0.000) 0.708 1.922 ( 0.000 -3.440 0.000) 3.440 1.943 ( 0.000 -2.249 0.000) 2.249 1.982 ( 0.000 2.768 0.000) 2.768 1.990 ( 0.000 -3.128 0.000) 3.128 2.014 ( 0.000 -0.764 0.000) 0.764 2.026 ( 0.000 -1.288 0.000) 1.288 2.030 ( 0.000 2.119 0.000) 2.119 2.063 ( 0.000 -0.490 0.000) 0.490 2.072 ( -0.000 -1.969 0.000) 1.969 2.076 ( 0.000 1.082 0.000) 1.082 2.091 ( 0.000 -0.131 0.000) 0.131 2.101 ( 0.000 -7.996 0.000) 7.996 2.196 ( 0.000 -1.815 0.000) 1.815 2.220 ( 0.000 -1.745 0.000) 1.745 2.236 ( -0.000 -6.136 0.000) 6.136 2.237 ( 0.000 1.393 0.000) 1.393 2.264 ( 0.000 -1.038 0.000) 1.038 2.297 ( 0.000 1.614 0.000) 1.614 2.312 ( 0.000 2.389 0.000) 2.389 2.331 ( 0.000 -2.926 0.000) 2.926 2.341 ( 0.000 -0.435 0.000) 0.435 2.368 ( 0.000 1.396 0.000) 1.396 2.371 ( 0.000 -1.431 0.000) 1.431 2.394 ( -0.000 1.496 0.000) 1.496 2.405 ( 0.000 1.491 0.000) 1.491 2.425 ( 0.000 1.927 0.000) 1.927 2.430 ( -0.000 0.943 0.000) 0.943 2.452 ( 0.000 -0.811 0.000) 0.811 2.475 ( 0.000 -0.061 0.000) 0.061 2.518 ( 0.000 2.858 0.000) 2.858 2.528 ( 0.000 -0.075 0.000) 0.075 2.540 ( 0.000 -0.668 0.000) 0.668 2.542 ( -0.000 2.343 0.000) 2.343 2.555 ( 0.000 2.417 0.000) 2.417 2.587 ( 0.000 -2.723 0.000) 2.723 2.635 ( 0.000 -1.858 0.000) 1.858 2.646 ( 0.000 -3.535 0.000) 3.535 2.648 ( 0.000 -1.313 0.000) 1.313 2.679 ( 0.000 0.667 0.000) 0.667 2.704 ( 0.000 -1.217 0.000) 1.217 2.710 ( 0.000 2.825 0.000) 2.825 2.720 ( 0.000 3.167 0.000) 3.167 2.746 ( 0.000 1.198 0.000) 1.198 2.753 ( 0.000 -0.326 0.000) 0.326 2.761 ( 0.000 1.602 0.000) 1.602 2.769 ( 0.000 0.385 0.000) 0.385 2.782 ( 0.000 0.296 0.000) 0.296 2.789 ( 0.000 2.037 0.000) 2.037 2.810 ( -0.000 -0.336 0.000) 0.336 2.814 ( 0.000 0.384 0.000) 0.384 2.836 ( 0.000 -1.855 0.000) 1.855 2.840 ( -0.000 -1.548 0.000) 1.548 2.855 ( 0.000 -2.503 0.000) 2.503 2.874 ( 0.000 0.013 0.000) 0.013 2.885 ( -0.000 -1.471 0.000) 1.471 2.892 ( 0.000 -1.273 0.000) 1.273 2.905 ( 0.000 -0.504 0.000) 0.504 2.906 ( -0.000 0.834 0.000) 0.834 2.918 ( 0.000 -1.106 0.000) 1.106 2.947 ( 0.000 0.322 0.000) 0.322 2.951 ( 0.000 -0.158 0.000) 0.158 2.973 ( 0.000 0.719 0.000) 0.719 2.979 ( -0.000 -0.195 0.000) 0.195 3.003 ( 0.000 -0.057 0.000) 0.057 3.011 ( 0.000 1.897 0.000) 1.897 3.022 ( 0.000 0.900 0.000) 0.900 3.089 ( 0.000 0.663 0.000) 0.663 3.125 ( 0.000 -1.999 0.000) 1.999 3.135 ( -0.000 3.964 0.000) 3.964 3.150 ( 0.000 -1.172 0.000) 1.172 3.163 ( 0.000 -2.725 0.000) 2.725 3.192 ( 0.000 0.669 0.000) 0.669 3.195 ( 0.000 -2.728 0.000) 2.728 3.224 ( 0.000 2.579 0.000) 2.579 3.226 ( -0.000 1.137 0.000) 1.137 3.232 ( -0.000 1.316 0.000) 1.316 3.233 ( 0.000 1.833 0.000) 1.833 3.257 ( -0.000 -0.038 0.000) 0.038 3.274 ( 0.000 -0.512 0.000) 0.512 3.281 ( -0.000 -0.399 0.000) 0.399 3.283 ( 0.000 0.397 0.000) 0.397 3.290 ( 0.000 0.888 0.000) 0.888 3.296 ( -0.000 -0.820 0.000) 0.820 3.306 ( 0.000 -1.900 0.000) 1.900 3.310 ( -0.000 -0.098 0.000) 0.098 3.350 ( 0.000 0.375 0.000) 0.375 3.369 ( 0.000 1.966 0.000) 1.966 3.386 ( 0.000 1.915 0.000) 1.915 3.400 ( 0.000 -0.725 0.000) 0.725 3.416 ( 0.000 0.724 0.000) 0.724 3.452 ( 0.000 -1.246 0.000) 1.246 3.459 ( 0.000 -0.976 0.000) 0.976 3.473 ( 0.000 -1.073 0.000) 1.073 3.480 ( -0.000 0.037 0.000) 0.037 3.491 ( 0.000 0.453 0.000) 0.453 3.503 ( 0.000 1.755 0.000) 1.755 3.506 ( 0.000 -0.141 0.000) 0.141 3.521 ( 0.000 0.654 0.000) 0.654 3.551 ( 0.000 -0.335 0.000) 0.335 3.554 ( -0.000 -0.243 0.000) 0.243 3.579 ( -0.000 -1.251 0.000) 1.251 3.581 ( 0.000 -1.128 0.000) 1.128 3.617 ( 0.000 -2.791 0.000) 2.791 3.663 ( 0.000 1.525 0.000) 1.525 3.702 ( -0.000 -0.257 0.000) 0.257 3.702 ( 0.000 0.611 0.000) 0.611 3.746 ( 0.000 0.219 0.000) 0.219 3.758 ( 0.000 -1.804 0.000) 1.804 3.769 ( 0.000 1.412 0.000) 1.412 3.775 ( 0.000 0.893 0.000) 0.893 3.793 ( 0.000 2.344 0.000) 2.344 3.809 ( 0.000 1.296 0.000) 1.296 3.814 ( 0.000 1.288 0.000) 1.288 3.823 ( 0.000 1.697 0.000) 1.697 3.831 ( 0.000 0.856 0.000) 0.856 3.854 ( 0.000 1.515 0.000) 1.515 3.888 ( 0.000 -3.052 0.000) 3.052 3.905 ( 0.000 -2.781 0.000) 2.781 3.906 ( -0.000 0.942 0.000) 0.942 3.918 ( 0.000 0.384 0.000) 0.384 3.938 ( 0.000 1.052 0.000) 1.052 3.952 ( 0.000 0.364 0.000) 0.364 3.989 ( 0.000 0.074 0.000) 0.074 4.004 ( 0.000 -2.812 0.000) 2.812 4.021 ( 0.000 2.539 0.000) 2.539 4.029 ( 0.000 -0.837 0.000) 0.837 4.038 ( 0.000 -0.461 0.000) 0.461 4.043 ( 0.000 -0.384 0.000) 0.384 4.102 ( 0.000 -2.083 0.000) 2.083 4.126 ( -0.000 -0.467 0.000) 0.467 6.412 ( -0.052 0.194 0.000) 0.201 6.412 ( 0.052 0.194 0.000) 0.201 6.472 ( 0.000 0.178 0.000) 0.178 6.475 ( 0.000 0.412 0.000) 0.412 6.487 ( -0.000 0.073 0.000) 0.073 6.488 ( 0.000 0.094 0.000) 0.094 6.502 ( 0.000 -0.166 0.000) 0.166 6.505 ( 0.000 0.101 0.000) 0.101 9.041 ( 0.000 -0.099 0.000) 0.099 9.056 ( 0.000 0.802 0.000) 0.802 9.061 ( 0.000 0.143 0.000) 0.143 9.063 ( 0.000 0.181 0.000) 0.181 9.067 ( 0.000 -0.229 0.000) 0.229 9.086 ( 0.000 1.138 0.000) 1.138 9.098 ( -0.000 -0.213 0.000) 0.213 9.099 ( 0.000 -0.150 0.000) 0.150 9.105 ( 0.000 0.034 0.000) 0.034 9.123 ( -0.000 -0.152 0.000) 0.152 9.124 ( 0.000 0.159 0.000) 0.159 9.131 ( 0.000 0.229 0.000) 0.229 9.144 ( 0.000 1.628 0.000) 1.628 9.147 ( 0.000 -0.023 0.000) 0.023 9.161 ( -0.000 -0.425 0.000) 0.425 9.164 ( 0.000 0.931 0.000) 0.931 9.193 ( 0.000 1.273 0.000) 1.273 9.198 ( 0.000 1.781 0.000) 1.781 9.227 ( 0.000 -0.515 0.000) 0.515 9.231 ( 0.000 -0.155 0.000) 0.155 9.319 ( 0.000 -1.790 0.000) 1.790 9.334 ( 0.000 -0.185 0.000) 0.185 9.372 ( 0.000 -2.646 0.000) 2.646 9.376 ( -0.000 -2.416 0.000) 2.416 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 0.890 ( -0.000 -0.000 0.000) 0.000 0.890 ( -0.000 -0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.810 ( -0.000 -0.000 0.000) 0.000 1.810 ( -0.000 -0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.815 ( -0.000 -0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.906 ( -0.000 -0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.941 ( -0.000 -0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.460 ( -0.000 -0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.783 ( -0.000 -0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.861 ( -0.000 -0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 2.974 ( -0.000 -0.000 0.000) 0.000 2.974 ( -0.000 -0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.238 ( -0.000 -0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.273 ( -0.000 -0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.288 ( -0.000 -0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.463 ( -0.000 -0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.532 ( -0.000 -0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.695 ( -0.000 -0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.698 ( -0.000 -0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.822 ( -0.000 -0.000 0.000) 0.000 3.822 ( -0.000 -0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.840 ( -0.000 -0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.955 ( -0.000 -0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.968 ( -0.000 -0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.036 ( -0.000 -0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 6.414 ( 0.000 0.000 0.000) 0.000 6.414 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.480 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.499 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 9.042 ( 0.000 0.000 0.000) 0.000 9.063 ( -0.000 -0.000 0.000) 0.000 9.064 ( 0.000 0.000 0.000) 0.000 9.064 ( 0.000 0.000 0.000) 0.000 9.064 ( 0.000 0.000 0.000) 0.000 9.097 ( 0.000 0.000 0.000) 0.000 9.104 ( 0.000 0.000 0.000) 0.000 9.104 ( 0.000 0.000 0.000) 0.000 9.106 ( 0.000 0.000 0.000) 0.000 9.120 ( 0.000 0.000 0.000) 0.000 9.123 ( 0.000 0.000 0.000) 0.000 9.129 ( 0.000 0.000 0.000) 0.000 9.142 ( 0.000 0.000 0.000) 0.000 9.142 ( 0.000 0.000 0.000) 0.000 9.185 ( 0.000 0.000 0.000) 0.000 9.185 ( 0.000 0.000 0.000) 0.000 9.202 ( 0.000 0.000 0.000) 0.000 9.214 ( 0.000 0.000 0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 9.291 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.340 ( -0.000 -0.000 0.000) 0.000 9.340 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 9.955 9.955 9.955) 17.243 0.607 ( 9.955 9.955 9.955) 17.243 0.858 ( 1.062 1.062 1.062) 1.839 0.858 ( 1.062 1.062 1.062) 1.839 0.994 ( 3.835 3.835 3.835) 6.642 1.022 ( 0.951 0.951 0.951) 1.648 1.059 ( 7.624 7.624 7.624) 13.205 1.113 ( 2.471 2.471 2.471) 4.279 1.113 ( 2.471 2.471 2.471) 4.279 1.168 ( 6.490 6.490 6.490) 11.241 1.201 ( 1.017 1.017 1.017) 1.761 1.201 ( 1.017 1.017 1.017) 1.761 1.210 ( 2.296 2.296 2.296) 3.977 1.247 ( 2.647 2.647 2.647) 4.586 1.247 ( 2.647 2.647 2.647) 4.586 1.318 ( -1.318 -1.318 -1.318) 2.283 1.319 ( -2.061 -2.061 -2.061) 3.570 1.319 ( -2.061 -2.061 -2.061) 3.570 1.366 ( -2.764 -2.764 -2.764) 4.787 1.366 ( -2.764 -2.764 -2.764) 4.787 1.400 ( -2.148 -2.148 -2.148) 3.720 1.447 ( -2.072 -2.072 -2.072) 3.589 1.447 ( -2.072 -2.072 -2.072) 3.589 1.473 ( -0.451 -0.451 -0.451) 0.782 1.473 ( -0.451 -0.451 -0.451) 0.782 1.498 ( -1.223 -1.223 -1.223) 2.118 1.507 ( -1.650 -1.650 -1.650) 2.858 1.507 ( -1.650 -1.650 -1.650) 2.858 1.523 ( 0.227 0.227 0.227) 0.393 1.552 ( -1.259 -1.259 -1.259) 2.181 1.552 ( -1.259 -1.259 -1.259) 2.181 1.580 ( -0.293 -0.293 -0.293) 0.508 1.584 ( -1.559 -1.559 -1.559) 2.700 1.584 ( -1.559 -1.559 -1.559) 2.700 1.603 ( -0.010 -0.010 -0.010) 0.018 1.666 ( -1.606 -1.606 -1.606) 2.782 1.666 ( -1.606 -1.606 -1.606) 2.782 1.677 ( 0.475 0.475 0.475) 0.823 1.677 ( 0.475 0.475 0.475) 0.823 1.713 ( -2.290 -2.290 -2.290) 3.967 1.724 ( -0.269 -0.269 -0.269) 0.465 1.733 ( -0.055 -0.055 -0.055) 0.095 1.733 ( -0.055 -0.055 -0.055) 0.095 1.745 ( -1.340 -1.340 -1.340) 2.320 1.751 ( 0.548 0.548 0.548) 0.949 1.751 ( 0.548 0.548 0.548) 0.949 1.785 ( 0.256 0.256 0.256) 0.443 1.814 ( 1.848 1.848 1.848) 3.202 1.814 ( 1.848 1.848 1.848) 3.202 1.837 ( 0.640 0.640 0.640) 1.108 1.876 ( -1.964 -1.964 -1.964) 3.402 1.876 ( -1.964 -1.964 -1.964) 3.402 1.939 ( 0.751 0.751 0.751) 1.301 1.939 ( 0.751 0.751 0.751) 1.301 1.945 ( 0.275 0.275 0.275) 0.476 1.950 ( -0.555 -0.555 -0.555) 0.961 1.950 ( -0.555 -0.555 -0.555) 0.961 1.953 ( -1.428 -1.428 -1.428) 2.474 2.011 ( -0.490 -0.490 -0.490) 0.849 2.011 ( -0.490 -0.490 -0.490) 0.849 2.057 ( 0.771 0.771 0.771) 1.335 2.065 ( -2.651 -2.651 -2.651) 4.592 2.065 ( -2.651 -2.651 -2.651) 4.592 2.072 ( 0.160 0.160 0.160) 0.278 2.131 ( -0.938 -0.938 -0.938) 1.624 2.131 ( -0.938 -0.938 -0.938) 1.624 2.162 ( 0.052 0.052 0.052) 0.090 2.163 ( -2.396 -2.396 -2.396) 4.151 2.193 ( 2.277 2.277 2.277) 3.944 2.193 ( 2.277 2.277 2.277) 3.944 2.272 ( 3.674 3.674 3.674) 6.364 2.298 ( 0.389 0.389 0.389) 0.673 2.298 ( 0.389 0.389 0.389) 0.673 2.333 ( -0.855 -0.855 -0.855) 1.482 2.360 ( 1.762 1.762 1.762) 3.052 2.360 ( 1.762 1.762 1.762) 3.052 2.368 ( 0.999 0.999 0.999) 1.730 2.375 ( -0.608 -0.608 -0.608) 1.053 2.380 ( -0.901 -0.901 -0.901) 1.560 2.380 ( -0.901 -0.901 -0.901) 1.560 2.456 ( 0.914 0.914 0.914) 1.583 2.475 ( 0.612 0.612 0.612) 1.060 2.475 ( 0.612 0.612 0.612) 1.060 2.525 ( -2.038 -2.038 -2.038) 3.529 2.525 ( -2.038 -2.038 -2.038) 3.529 2.536 ( -2.091 -2.091 -2.091) 3.621 2.582 ( 1.074 1.074 1.074) 1.860 2.586 ( -0.854 -0.854 -0.854) 1.479 2.586 ( -0.854 -0.854 -0.854) 1.479 2.634 ( -0.333 -0.333 -0.333) 0.576 2.634 ( -0.333 -0.333 -0.333) 0.576 2.656 ( -0.243 -0.243 -0.243) 0.420 2.680 ( 0.031 0.031 0.031) 0.054 2.680 ( 0.031 0.031 0.031) 0.054 2.683 ( -0.461 -0.461 -0.461) 0.798 2.707 ( -0.543 -0.543 -0.543) 0.940 2.727 ( 0.400 0.400 0.400) 0.693 2.727 ( 0.400 0.400 0.400) 0.693 2.773 ( 0.760 0.760 0.760) 1.317 2.773 ( 0.760 0.760 0.760) 1.317 2.787 ( 0.607 0.607 0.607) 1.051 2.787 ( 0.607 0.607 0.607) 1.051 2.793 ( 0.025 0.025 0.025) 0.042 2.820 ( 0.241 0.241 0.241) 0.417 2.820 ( 0.241 0.241 0.241) 0.417 2.845 ( -0.726 -0.726 -0.726) 1.258 2.855 ( -0.960 -0.960 -0.960) 1.662 2.858 ( -1.020 -1.020 -1.020) 1.767 2.858 ( -1.020 -1.020 -1.020) 1.767 2.890 ( -0.975 -0.975 -0.975) 1.688 2.890 ( -0.975 -0.975 -0.975) 1.688 2.918 ( 1.073 1.073 1.073) 1.858 2.940 ( 0.336 0.336 0.336) 0.582 2.940 ( 0.336 0.336 0.336) 0.582 2.954 ( 0.615 0.615 0.615) 1.065 2.986 ( -0.627 -0.627 -0.627) 1.086 3.002 ( 0.653 0.653 0.653) 1.132 3.002 ( 0.653 0.653 0.653) 1.132 3.012 ( -0.982 -0.982 -0.982) 1.701 3.070 ( -0.518 -0.518 -0.518) 0.898 3.114 ( 0.790 0.790 0.790) 1.369 3.114 ( 0.790 0.790 0.790) 1.369 3.165 ( -0.208 -0.208 -0.208) 0.361 3.165 ( -0.208 -0.208 -0.208) 0.361 3.166 ( -0.887 -0.887 -0.887) 1.536 3.184 ( -0.866 -0.866 -0.866) 1.500 3.187 ( -0.180 -0.180 -0.180) 0.312 3.187 ( -0.180 -0.180 -0.180) 0.312 3.205 ( -0.857 -0.857 -0.857) 1.485 3.205 ( -0.857 -0.857 -0.857) 1.485 3.245 ( 1.623 1.623 1.623) 2.811 3.247 ( -0.332 -0.332 -0.332) 0.576 3.247 ( -0.332 -0.332 -0.332) 0.576 3.279 ( -0.754 -0.754 -0.754) 1.306 3.280 ( 1.708 1.708 1.708) 2.958 3.297 ( -0.583 -0.583 -0.583) 1.010 3.297 ( -0.583 -0.583 -0.583) 1.010 3.332 ( 1.081 1.081 1.081) 1.872 3.332 ( 1.081 1.081 1.081) 1.872 3.333 ( 2.551 2.551 2.551) 4.418 3.388 ( -0.388 -0.388 -0.388) 0.672 3.406 ( 1.392 1.392 1.392) 2.410 3.406 ( 1.392 1.392 1.392) 2.410 3.445 ( -0.847 -0.847 -0.847) 1.467 3.445 ( -0.847 -0.847 -0.847) 1.467 3.449 ( 0.298 0.298 0.298) 0.516 3.457 ( -0.939 -0.939 -0.939) 1.626 3.497 ( 0.511 0.511 0.511) 0.885 3.497 ( 0.511 0.511 0.511) 0.885 3.508 ( 0.019 0.019 0.019) 0.032 3.508 ( 0.019 0.019 0.019) 0.032 3.520 ( 0.320 0.320 0.320) 0.555 3.520 ( 0.320 0.320 0.320) 0.555 3.522 ( -0.235 -0.235 -0.235) 0.407 3.583 ( -0.020 -0.020 -0.020) 0.035 3.583 ( -0.020 -0.020 -0.020) 0.035 3.656 ( -0.674 -0.674 -0.674) 1.168 3.656 ( -0.674 -0.674 -0.674) 1.168 3.690 ( -2.192 -2.192 -2.192) 3.797 3.708 ( -1.936 -1.936 -1.936) 3.354 3.754 ( 0.539 0.539 0.539) 0.933 3.754 ( 0.539 0.539 0.539) 0.933 3.778 ( 0.514 0.514 0.514) 0.890 3.778 ( 0.514 0.514 0.514) 0.890 3.779 ( 1.731 1.731 1.731) 2.999 3.786 ( -0.419 -0.419 -0.419) 0.725 3.835 ( 1.636 1.636 1.636) 2.833 3.835 ( 1.636 1.636 1.636) 2.833 3.859 ( 0.472 0.472 0.472) 0.818 3.859 ( 0.472 0.472 0.472) 0.818 3.877 ( 0.954 0.954 0.954) 1.653 3.892 ( 0.285 0.285 0.285) 0.493 3.892 ( 0.285 0.285 0.285) 0.493 3.900 ( -0.536 -0.536 -0.536) 0.928 3.943 ( 1.150 1.150 1.150) 1.992 3.965 ( -1.022 -1.022 -1.022) 1.770 3.965 ( -1.022 -1.022 -1.022) 1.770 4.010 ( 0.305 0.305 0.305) 0.528 4.010 ( 0.305 0.305 0.305) 0.528 4.021 ( 0.389 0.389 0.389) 0.674 4.041 ( -0.423 -0.423 -0.423) 0.733 4.041 ( -0.423 -0.423 -0.423) 0.733 4.065 ( -0.017 -0.017 -0.017) 0.030 4.183 ( -3.498 -3.498 -3.498) 6.059 6.411 ( 0.220 0.220 0.220) 0.382 6.412 ( 0.231 0.231 0.231) 0.401 6.476 ( 0.526 0.526 0.526) 0.910 6.476 ( 0.193 0.193 0.193) 0.334 6.476 ( 0.193 0.193 0.193) 0.334 6.497 ( -0.110 -0.110 -0.110) 0.190 6.503 ( -0.027 -0.027 -0.027) 0.048 6.503 ( -0.027 -0.027 -0.027) 0.048 9.047 ( 0.222 0.222 0.222) 0.385 9.047 ( 0.222 0.222 0.222) 0.385 9.066 ( -0.344 -0.344 -0.344) 0.596 9.069 ( 0.412 0.412 0.412) 0.713 9.077 ( -0.062 -0.062 -0.062) 0.107 9.077 ( -0.062 -0.062 -0.062) 0.107 9.089 ( 0.806 0.806 0.806) 1.397 9.089 ( 0.806 0.806 0.806) 1.397 9.107 ( 0.285 0.285 0.285) 0.493 9.121 ( 0.493 0.493 0.493) 0.855 9.121 ( 0.493 0.493 0.493) 0.855 9.139 ( -0.304 -0.304 -0.304) 0.526 9.152 ( 0.259 0.259 0.259) 0.449 9.152 ( 0.259 0.259 0.259) 0.449 9.175 ( 0.014 0.014 0.014) 0.025 9.175 ( 0.014 0.014 0.014) 0.025 9.190 ( 0.728 0.728 0.728) 1.261 9.207 ( 1.040 1.040 1.040) 1.802 9.207 ( 0.170 0.170 0.170) 0.294 9.207 ( 0.170 0.170 0.170) 0.294 9.343 ( -1.534 -1.534 -1.534) 2.656 9.343 ( -1.534 -1.534 -1.534) 2.656 9.349 ( -1.347 -1.347 -1.347) 2.332 9.371 ( -1.838 -1.838 -1.838) 3.183 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -6.784 7.039 7.039) 12.047 0.758 ( 6.784 7.039 7.039) 12.047 0.843 ( -8.786 7.398 7.398) 13.663 0.843 ( 8.786 7.398 7.398) 13.663 0.988 ( -4.883 -2.492 -2.492) 6.022 0.988 ( 4.883 -2.492 -2.492) 6.022 1.141 ( -4.205 0.718 0.718) 4.326 1.141 ( 4.205 0.718 0.718) 4.326 1.173 ( -0.397 -1.662 -1.662) 2.384 1.173 ( 0.397 -1.662 -1.662) 2.384 1.221 ( -1.813 0.339 0.339) 1.876 1.221 ( 1.813 0.339 0.339) 1.876 1.277 ( -0.074 0.964 0.964) 1.366 1.277 ( 0.074 0.964 0.964) 1.366 1.312 ( -0.305 -2.366 -2.366) 3.359 1.312 ( 0.305 -2.366 -2.366) 3.359 1.329 ( -0.356 -0.897 -0.897) 1.317 1.329 ( 0.356 -0.897 -0.897) 1.317 1.362 ( -0.462 0.345 0.345) 0.672 1.362 ( 0.462 0.345 0.345) 0.672 1.397 ( -1.977 -0.484 -0.484) 2.092 1.397 ( 1.977 -0.484 -0.484) 2.092 1.434 ( -5.447 1.772 1.772) 5.996 1.434 ( 5.447 1.772 1.772) 5.996 1.468 ( -3.089 -0.034 -0.034) 3.089 1.468 ( 3.089 -0.034 -0.034) 3.089 1.493 ( -0.769 0.225 0.225) 0.833 1.493 ( 0.769 0.225 0.225) 0.833 1.530 ( -0.121 -0.443 -0.443) 0.637 1.530 ( 0.121 -0.443 -0.443) 0.637 1.573 ( -0.048 0.126 0.126) 0.185 1.573 ( 0.048 0.126 0.126) 0.185 1.601 ( -6.076 0.353 0.353) 6.096 1.601 ( 6.076 0.353 0.353) 6.096 1.614 ( -4.671 -0.688 -0.688) 4.771 1.614 ( 4.671 -0.688 -0.688) 4.771 1.639 ( -0.992 -0.466 -0.466) 1.191 1.639 ( 0.992 -0.466 -0.466) 1.191 1.661 ( -2.136 -0.075 -0.075) 2.139 1.661 ( 2.136 -0.075 -0.075) 2.139 1.705 ( -0.080 -0.977 -0.977) 1.384 1.705 ( 0.080 -0.977 -0.977) 1.384 1.728 ( -1.552 1.101 1.101) 2.198 1.728 ( 1.552 1.101 1.101) 2.198 1.764 ( -0.133 2.762 2.762) 3.908 1.764 ( 0.133 2.762 2.762) 3.908 1.784 ( -0.057 0.123 0.123) 0.183 1.784 ( 0.057 0.123 0.123) 0.183 1.833 ( -0.076 0.118 0.118) 0.183 1.833 ( 0.076 0.118 0.118) 0.183 1.871 ( -2.294 1.547 1.547) 3.169 1.871 ( 2.294 1.547 1.547) 3.169 1.914 ( -2.192 0.904 0.904) 2.537 1.914 ( 2.192 0.904 0.904) 2.537 1.945 ( -0.231 -0.839 -0.839) 1.209 1.945 ( 0.231 -0.839 -0.839) 1.209 1.968 ( -2.067 -1.076 -1.076) 2.567 1.968 ( 2.067 -1.076 -1.076) 2.567 2.001 ( -0.174 -1.806 -1.806) 2.560 2.001 ( 0.174 -1.806 -1.806) 2.560 2.035 ( -0.073 -1.831 -1.831) 2.591 2.035 ( 0.073 -1.831 -1.831) 2.591 2.071 ( -0.587 -0.904 -0.904) 1.407 2.071 ( 0.587 -0.904 -0.904) 1.407 2.115 ( -2.128 1.830 1.830) 3.350 2.115 ( 2.128 1.830 1.830) 3.350 2.168 ( -0.007 -2.200 -2.200) 3.111 2.168 ( 0.007 -2.200 -2.200) 3.111 2.246 ( -1.217 -2.091 -2.091) 3.198 2.246 ( 1.217 -2.091 -2.091) 3.198 2.290 ( -2.265 0.464 0.464) 2.358 2.290 ( 2.265 0.464 0.464) 2.358 2.324 ( -0.017 0.459 0.459) 0.650 2.324 ( 0.017 0.459 0.459) 0.650 2.360 ( -0.629 0.889 0.889) 1.405 2.360 ( 0.629 0.889 0.889) 1.405 2.370 ( -0.061 -0.359 -0.359) 0.512 2.370 ( 0.061 -0.359 -0.359) 0.512 2.407 ( -2.073 -0.306 -0.306) 2.118 2.407 ( 2.073 -0.306 -0.306) 2.118 2.441 ( -2.316 -0.044 -0.044) 2.317 2.441 ( 2.316 -0.044 -0.044) 2.317 2.504 ( -1.599 1.069 1.069) 2.200 2.504 ( 1.599 1.069 1.069) 2.200 2.524 ( -1.244 -0.355 -0.355) 1.342 2.524 ( 1.244 -0.355 -0.355) 1.342 2.543 ( -2.853 -0.174 -0.174) 2.863 2.543 ( 2.853 -0.174 -0.174) 2.863 2.601 ( -1.086 -0.036 -0.036) 1.087 2.601 ( 1.086 -0.036 -0.036) 1.087 2.659 ( -0.648 -0.751 -0.751) 1.244 2.659 ( 0.648 -0.751 -0.751) 1.244 2.679 ( -0.265 0.205 0.205) 0.393 2.679 ( 0.265 0.205 0.205) 0.393 2.706 ( -0.421 -0.822 -0.822) 1.237 2.706 ( 0.421 -0.822 -0.822) 1.237 2.744 ( -0.197 -0.652 -0.652) 0.943 2.744 ( 0.197 -0.652 -0.652) 0.943 2.771 ( -0.033 0.735 0.735) 1.040 2.771 ( 0.033 0.735 0.735) 1.040 2.785 ( -0.170 -0.065 -0.065) 0.193 2.785 ( 0.170 -0.065 -0.065) 0.193 2.809 ( -0.251 -0.724 -0.724) 1.054 2.809 ( 0.251 -0.724 -0.724) 1.054 2.819 ( -0.975 -2.345 -2.345) 3.456 2.819 ( 0.975 -2.345 -2.345) 3.456 2.843 ( -0.075 -0.754 -0.754) 1.069 2.843 ( 0.075 -0.754 -0.754) 1.069 2.861 ( -1.709 -0.697 -0.697) 1.973 2.861 ( 1.709 -0.697 -0.697) 1.973 2.920 ( -1.639 -0.326 -0.326) 1.702 2.920 ( 1.639 -0.326 -0.326) 1.702 2.940 ( -0.901 0.857 0.857) 1.511 2.940 ( 0.901 0.857 0.857) 1.511 2.972 ( -0.649 0.492 0.492) 0.952 2.972 ( 0.649 0.492 0.492) 0.952 2.998 ( -0.280 0.457 0.457) 0.705 2.998 ( 0.280 0.457 0.457) 0.705 3.034 ( -1.792 0.580 0.580) 1.970 3.034 ( 1.792 0.580 0.580) 1.970 3.118 ( -0.001 0.907 0.907) 1.282 3.118 ( 0.001 0.907 0.907) 1.282 3.144 ( -0.023 0.189 0.189) 0.269 3.144 ( 0.023 0.189 0.189) 0.269 3.178 ( -0.112 -1.322 -1.322) 1.873 3.178 ( 0.112 -1.322 -1.322) 1.873 3.184 ( -0.000 -0.360 -0.360) 0.510 3.184 ( 0.000 -0.360 -0.360) 0.510 3.208 ( -0.521 -0.822 -0.822) 1.274 3.208 ( 0.521 -0.822 -0.822) 1.274 3.250 ( -0.143 -0.624 -0.624) 0.893 3.250 ( 0.143 -0.624 -0.624) 0.893 3.266 ( -0.133 -0.369 -0.369) 0.538 3.266 ( 0.133 -0.369 -0.369) 0.538 3.292 ( -0.002 -0.502 -0.502) 0.710 3.292 ( 0.002 -0.502 -0.502) 0.710 3.314 ( -1.441 2.552 2.552) 3.886 3.314 ( 1.441 2.552 2.552) 3.886 3.361 ( -0.069 2.113 2.113) 2.989 3.361 ( 0.069 2.113 2.113) 2.989 3.392 ( -1.463 1.031 1.031) 2.066 3.392 ( 1.463 1.031 1.031) 2.066 3.422 ( -0.006 1.268 1.268) 1.793 3.422 ( 0.006 1.268 1.268) 1.793 3.448 ( -0.005 -0.926 -0.926) 1.309 3.448 ( 0.005 -0.926 -0.926) 1.309 3.479 ( -1.844 0.132 0.132) 1.854 3.479 ( 1.844 0.132 0.132) 1.854 3.502 ( -0.218 0.524 0.524) 0.773 3.502 ( 0.218 0.524 0.524) 0.773 3.511 ( -0.074 0.165 0.165) 0.245 3.511 ( 0.074 0.165 0.165) 0.245 3.547 ( -1.046 -0.391 -0.391) 1.183 3.547 ( 1.046 -0.391 -0.391) 1.183 3.578 ( -1.772 -0.364 -0.364) 1.845 3.578 ( 1.772 -0.364 -0.364) 1.845 3.632 ( -0.045 -0.923 -0.923) 1.306 3.632 ( 0.045 -0.923 -0.923) 1.306 3.681 ( -0.957 -2.071 -2.071) 3.081 3.681 ( 0.957 -2.071 -2.071) 3.081 3.764 ( -0.048 0.917 0.917) 1.298 3.764 ( 0.048 0.917 0.917) 1.298 3.769 ( -0.060 0.494 0.494) 0.702 3.769 ( 0.060 0.494 0.494) 0.702 3.805 ( -0.097 1.030 1.030) 1.460 3.805 ( 0.097 1.030 1.030) 1.460 3.846 ( -0.146 1.168 1.168) 1.659 3.846 ( 0.146 1.168 1.168) 1.659 3.862 ( -0.001 1.630 1.630) 2.305 3.862 ( 0.001 1.630 1.630) 2.305 3.893 ( -0.192 -0.267 -0.267) 0.424 3.893 ( 0.192 -0.267 -0.267) 0.424 3.911 ( -1.210 -0.293 -0.293) 1.279 3.911 ( 1.210 -0.293 -0.293) 1.279 3.932 ( -0.747 -0.344 -0.344) 0.892 3.932 ( 0.747 -0.344 -0.344) 0.892 3.996 ( -1.981 -1.118 -1.118) 2.535 3.996 ( 1.981 -1.118 -1.118) 2.535 4.015 ( -0.323 0.063 0.063) 0.336 4.015 ( 0.323 0.063 0.063) 0.336 4.040 ( -0.786 0.102 0.102) 0.799 4.040 ( 0.786 0.102 0.102) 0.799 4.103 ( -4.223 -1.373 -1.373) 4.648 4.103 ( 4.223 -1.373 -1.373) 4.648 6.414 ( -0.055 0.207 0.207) 0.298 6.414 ( 0.055 0.207 0.207) 0.298 6.478 ( -0.000 0.394 0.394) 0.557 6.478 ( 0.000 0.394 0.394) 0.557 6.490 ( -0.660 0.163 0.163) 0.699 6.490 ( 0.660 0.163 0.163) 0.699 6.503 ( -0.009 -0.087 -0.087) 0.124 6.503 ( 0.009 -0.087 -0.087) 0.124 9.050 ( -0.073 0.275 0.275) 0.396 9.050 ( 0.073 0.275 0.275) 0.396 9.064 ( -0.361 0.103 0.103) 0.389 9.064 ( 0.361 0.103 0.103) 0.389 9.078 ( -0.037 -0.048 -0.048) 0.077 9.078 ( 0.037 -0.048 -0.048) 0.077 9.101 ( -0.058 0.509 0.509) 0.722 9.101 ( 0.058 0.509 0.509) 0.722 9.119 ( -0.884 0.337 0.337) 1.004 9.119 ( 0.884 0.337 0.337) 1.004 9.133 ( -0.389 0.417 0.417) 0.706 9.133 ( 0.389 0.417 0.417) 0.706 9.156 ( -0.004 0.503 0.503) 0.711 9.156 ( 0.004 0.503 0.503) 0.711 9.167 ( -0.491 0.358 0.358) 0.705 9.167 ( 0.491 0.358 0.358) 0.705 9.199 ( -0.191 0.832 0.832) 1.192 9.199 ( 0.191 0.832 0.832) 1.192 9.228 ( -0.240 -0.005 -0.005) 0.240 9.228 ( 0.240 -0.005 -0.005) 0.240 9.313 ( -0.031 -1.281 -1.281) 1.812 9.313 ( 0.031 -1.281 -1.281) 1.812 9.348 ( -0.549 -2.354 -2.354) 3.375 9.348 ( 0.549 -2.354 -2.354) 3.375 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 0.000 0.000 3.756) 3.756 0.900 ( -0.000 -0.000 2.305) 2.305 0.900 ( 0.000 0.000 2.305) 2.305 0.916 ( -0.000 -0.000 4.263) 4.263 0.917 ( 0.000 0.000 2.029) 2.029 0.973 ( 0.000 0.000 -0.740) 0.740 1.122 ( 0.000 0.000 3.562) 3.562 1.122 ( 0.000 0.000 3.562) 3.562 1.139 ( 0.000 0.000 2.716) 2.716 1.172 ( 0.000 0.000 0.665) 0.665 1.212 ( 0.000 0.000 2.392) 2.392 1.247 ( 0.000 0.000 -2.838) 2.838 1.247 ( 0.000 0.000 -2.838) 2.838 1.279 ( 0.000 0.000 -3.364) 3.364 1.279 ( 0.000 0.000 -3.364) 3.364 1.283 ( -0.000 -0.000 4.373) 4.373 1.319 ( 0.000 0.000 -2.376) 2.376 1.346 ( 0.000 0.000 -0.083) 0.083 1.346 ( 0.000 0.000 -0.083) 0.083 1.378 ( 0.000 0.000 -0.412) 0.412 1.392 ( 0.000 0.000 -1.022) 1.022 1.415 ( 0.000 0.000 -3.330) 3.330 1.455 ( 0.000 0.000 1.711) 1.711 1.455 ( 0.000 0.000 1.711) 1.711 1.480 ( 0.000 0.000 -2.920) 2.920 1.487 ( 0.000 0.000 -1.716) 1.716 1.498 ( 0.000 0.000 1.996) 1.996 1.498 ( 0.000 0.000 1.996) 1.996 1.524 ( 0.000 0.000 -0.808) 0.808 1.524 ( 0.000 0.000 -0.808) 0.808 1.524 ( -0.000 -0.000 -6.820) 6.820 1.529 ( 0.000 0.000 -3.566) 3.566 1.587 ( 0.000 0.000 1.235) 1.235 1.609 ( 0.000 0.000 -0.468) 0.468 1.618 ( 0.000 0.000 -4.634) 4.634 1.618 ( 0.000 0.000 -4.634) 4.634 1.653 ( 0.000 0.000 -1.608) 1.608 1.653 ( 0.000 0.000 -1.608) 1.608 1.666 ( 0.000 0.000 0.715) 0.715 1.668 ( 0.000 0.000 2.854) 2.854 1.710 ( 0.000 0.000 1.254) 1.254 1.729 ( 0.000 0.000 4.597) 4.597 1.767 ( 0.000 0.000 1.619) 1.619 1.770 ( -0.000 -0.000 2.567) 2.567 1.770 ( 0.000 0.000 2.567) 2.567 1.800 ( 0.000 0.000 4.407) 4.407 1.807 ( -0.000 -0.000 1.195) 1.195 1.807 ( 0.000 0.000 1.195) 1.195 1.808 ( -0.000 -0.000 0.686) 0.686 1.858 ( 0.000 0.000 6.305) 6.305 1.890 ( 0.000 0.000 -1.624) 1.624 1.898 ( -0.000 -0.000 0.164) 0.164 1.898 ( 0.000 0.000 0.164) 0.164 1.922 ( -0.000 -0.000 4.108) 4.108 1.922 ( -0.000 -0.000 4.108) 4.108 1.923 ( 0.000 0.000 4.352) 4.352 1.937 ( 0.000 0.000 0.732) 0.732 1.955 ( -0.000 -0.000 -0.649) 0.649 1.955 ( -0.000 -0.000 -0.649) 0.649 1.979 ( 0.000 0.000 -2.872) 2.872 1.983 ( 0.000 0.000 -3.253) 3.253 2.041 ( 0.000 0.000 2.215) 2.215 2.041 ( 0.000 0.000 2.215) 2.215 2.053 ( 0.000 0.000 -1.928) 1.928 2.100 ( 0.000 0.000 1.085) 1.085 2.100 ( 0.000 0.000 1.085) 1.085 2.123 ( 0.000 0.000 -0.646) 0.646 2.188 ( 0.000 0.000 -2.589) 2.589 2.242 ( -0.000 -0.000 -5.718) 5.718 2.270 ( -0.000 -0.000 -1.348) 1.348 2.270 ( 0.000 0.000 -1.348) 1.348 2.272 ( 0.000 0.000 -1.512) 1.512 2.316 ( 0.000 0.000 3.981) 3.981 2.342 ( 0.000 0.000 -1.639) 1.639 2.342 ( 0.000 0.000 -1.639) 1.639 2.388 ( 0.000 0.000 2.054) 2.054 2.391 ( -0.000 -0.000 -0.424) 0.424 2.393 ( 0.000 0.000 -1.476) 1.476 2.393 ( 0.000 0.000 -1.476) 1.476 2.417 ( 0.000 0.000 1.447) 1.447 2.442 ( 0.000 0.000 -2.015) 2.015 2.442 ( 0.000 0.000 -2.015) 2.015 2.483 ( 0.000 0.000 4.286) 4.286 2.489 ( 0.000 0.000 -0.705) 0.705 2.539 ( -0.000 -0.000 -3.236) 3.236 2.540 ( 0.000 0.000 0.169) 0.169 2.540 ( 0.000 0.000 0.169) 0.169 2.563 ( 0.000 0.000 -0.340) 0.340 2.600 ( 0.000 0.000 0.063) 0.063 2.623 ( 0.000 0.000 0.778) 0.778 2.623 ( 0.000 0.000 0.778) 0.778 2.656 ( 0.000 0.000 0.331) 0.331 2.684 ( -0.000 -0.000 -1.812) 1.812 2.692 ( 0.000 0.000 -1.947) 1.947 2.692 ( 0.000 0.000 -1.947) 1.947 2.699 ( 0.000 0.000 -4.004) 4.004 2.728 ( 0.000 0.000 -1.443) 1.443 2.736 ( 0.000 0.000 1.118) 1.118 2.762 ( 0.000 0.000 0.570) 0.570 2.762 ( 0.000 0.000 0.570) 0.570 2.776 ( 0.000 0.000 -1.327) 1.327 2.788 ( 0.000 0.000 -0.989) 0.989 2.788 ( 0.000 0.000 -0.989) 0.989 2.803 ( 0.000 0.000 -0.485) 0.485 2.803 ( 0.000 0.000 -0.485) 0.485 2.806 ( 0.000 0.000 -0.761) 0.761 2.828 ( 0.000 0.000 -1.844) 1.844 2.855 ( 0.000 0.000 -0.280) 0.280 2.855 ( 0.000 0.000 -0.280) 0.280 2.872 ( 0.000 0.000 -1.748) 1.748 2.904 ( 0.000 0.000 -2.719) 2.719 2.918 ( 0.000 0.000 -1.986) 1.986 2.944 ( 0.000 0.000 3.043) 3.043 2.973 ( 0.000 0.000 2.273) 2.273 2.979 ( 0.000 0.000 2.393) 2.393 2.980 ( -0.000 -0.000 0.376) 0.376 2.980 ( 0.000 0.000 0.376) 0.376 3.008 ( 0.000 0.000 0.283) 0.283 3.008 ( 0.000 0.000 0.283) 0.283 3.047 ( 0.000 0.000 -0.631) 0.631 3.120 ( 0.000 0.000 1.678) 1.678 3.120 ( 0.000 0.000 1.678) 1.678 3.134 ( 0.000 0.000 1.510) 1.510 3.141 ( 0.000 0.000 0.460) 0.460 3.170 ( 0.000 0.000 -0.126) 0.126 3.178 ( -0.000 -0.000 -1.171) 1.171 3.178 ( 0.000 0.000 -1.171) 1.171 3.185 ( 0.000 0.000 -3.305) 3.305 3.213 ( 0.000 0.000 -2.270) 2.270 3.213 ( 0.000 0.000 -2.270) 2.270 3.238 ( 0.000 0.000 0.077) 0.077 3.246 ( 0.000 0.000 -1.079) 1.079 3.257 ( -0.000 -0.000 -0.062) 0.062 3.257 ( 0.000 0.000 -0.062) 0.062 3.285 ( 0.000 0.000 -1.116) 1.116 3.292 ( 0.000 0.000 -1.760) 1.760 3.335 ( 0.000 0.000 3.446) 3.446 3.374 ( -0.000 -0.000 4.060) 4.060 3.374 ( -0.000 -0.000 4.060) 4.060 3.378 ( 0.000 0.000 2.034) 2.034 3.401 ( 0.000 0.000 -0.291) 0.291 3.414 ( -0.000 -0.000 2.007) 2.007 3.414 ( 0.000 0.000 2.007) 2.007 3.424 ( 0.000 0.000 3.044) 3.044 3.439 ( 0.000 0.000 -0.698) 0.698 3.474 ( -0.000 -0.000 0.890) 0.890 3.474 ( 0.000 0.000 0.890) 0.890 3.483 ( 0.000 0.000 0.853) 0.853 3.487 ( 0.000 0.000 -0.368) 0.368 3.508 ( 0.000 0.000 -1.829) 1.829 3.530 ( 0.000 0.000 0.395) 0.395 3.530 ( 0.000 0.000 0.395) 0.395 3.548 ( 0.000 0.000 -0.345) 0.345 3.548 ( 0.000 0.000 -0.345) 0.345 3.561 ( 0.000 0.000 0.205) 0.205 3.567 ( 0.000 0.000 0.766) 0.766 3.580 ( 0.000 0.000 0.775) 0.775 3.650 ( 0.000 0.000 -3.927) 3.927 3.654 ( 0.000 0.000 -4.218) 4.218 3.654 ( 0.000 0.000 -4.218) 4.218 3.754 ( 0.000 0.000 2.580) 2.580 3.784 ( 0.000 0.000 0.545) 0.545 3.788 ( 0.000 0.000 1.937) 1.937 3.801 ( 0.000 0.000 -0.235) 0.235 3.801 ( 0.000 0.000 -0.235) 0.235 3.829 ( 0.000 0.000 -0.687) 0.687 3.851 ( 0.000 0.000 1.941) 1.941 3.851 ( 0.000 0.000 1.941) 1.941 3.852 ( -0.000 -0.000 2.929) 2.929 3.876 ( 0.000 0.000 2.012) 2.012 3.894 ( 0.000 0.000 1.255) 1.255 3.894 ( 0.000 0.000 1.255) 1.255 3.912 ( 0.000 0.000 -1.840) 1.840 3.927 ( 0.000 0.000 -1.442) 1.442 3.936 ( -0.000 -0.000 -1.745) 1.745 3.936 ( 0.000 0.000 -1.745) 1.745 3.954 ( -0.000 -0.000 1.197) 1.197 4.009 ( 0.000 0.000 0.537) 0.537 4.014 ( -0.000 -0.000 -0.492) 0.492 4.014 ( 0.000 0.000 -0.492) 0.492 4.025 ( 0.000 0.000 -0.911) 0.911 4.071 ( 0.000 0.000 -0.046) 0.046 4.071 ( 0.000 0.000 -0.046) 0.046 4.078 ( 0.000 0.000 -2.626) 2.626 6.417 ( 0.000 0.000 0.223) 0.223 6.417 ( 0.000 0.000 0.223) 0.223 6.481 ( 0.000 0.000 0.648) 0.648 6.485 ( 0.000 0.000 0.470) 0.470 6.492 ( 0.000 0.000 0.218) 0.218 6.492 ( 0.000 0.000 0.218) 0.218 6.499 ( 0.000 0.000 -0.080) 0.080 6.503 ( 0.000 0.000 -0.313) 0.313 9.049 ( 0.000 0.000 0.700) 0.700 9.064 ( -0.432 -0.432 0.048) 0.612 9.064 ( 0.000 0.000 0.067) 0.067 9.064 ( 0.432 0.432 0.049) 0.612 9.065 ( -0.000 -0.000 0.081) 0.081 9.083 ( 0.000 0.000 -0.949) 0.949 9.109 ( 0.000 0.000 0.729) 0.729 9.116 ( 0.000 0.000 1.103) 1.103 9.116 ( 0.000 0.000 1.103) 1.103 9.124 ( 0.000 0.000 0.266) 0.266 9.135 ( 0.000 0.000 0.213) 0.213 9.139 ( 0.000 0.000 0.778) 0.778 9.154 ( 0.000 0.000 1.017) 1.017 9.154 ( 0.000 0.000 1.017) 1.017 9.178 ( 0.000 0.000 -0.743) 0.743 9.178 ( 0.000 0.000 -0.743) 0.743 9.206 ( 0.000 0.000 0.942) 0.942 9.222 ( 0.000 0.000 0.994) 0.994 9.232 ( 0.000 0.000 0.609) 0.609 9.232 ( 0.000 0.000 0.609) 0.609 9.278 ( 0.000 0.000 -1.244) 1.244 9.310 ( 0.000 0.000 -2.764) 2.764 9.316 ( -0.000 -0.000 -2.310) 2.310 9.316 ( 0.000 0.000 -2.310) 2.310 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.720 -0.720 -0.720) 1.248 0.950 ( -0.736 -0.736 -0.736) 1.275 0.950 ( -0.453 -0.453 -0.453) 0.785 0.950 ( 0.453 0.453 0.453) 0.785 0.950 ( 0.736 0.736 0.736) 1.275 0.950 ( 0.720 0.720 0.720) 1.248 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.228 ( -2.746 -2.746 -2.746) 4.756 1.228 ( -1.941 -1.941 -1.941) 3.362 1.228 ( -1.729 -1.729 -1.729) 2.994 1.228 ( 1.729 1.729 1.729) 2.994 1.228 ( 1.941 1.941 1.941) 3.362 1.228 ( 2.746 2.746 2.746) 4.756 1.363 ( -1.549 -1.549 -1.549) 2.683 1.363 ( -1.556 -1.556 -1.556) 2.696 1.363 ( -1.432 -1.432 -1.432) 2.480 1.363 ( 1.432 1.432 1.432) 2.480 1.363 ( 1.556 1.556 1.556) 2.696 1.363 ( 1.549 1.549 1.549) 2.683 1.460 ( -0.798 -0.798 -0.798) 1.382 1.460 ( -0.787 -0.787 -0.787) 1.364 1.460 ( -0.754 -0.754 -0.754) 1.306 1.460 ( 0.754 0.754 0.754) 1.306 1.460 ( 0.787 0.787 0.787) 1.364 1.460 ( 0.798 0.798 0.798) 1.382 1.515 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.515 ( 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 1.641 ( -1.818 -1.818 -1.818) 3.149 1.641 ( -1.821 -1.821 -1.821) 3.154 1.641 ( -0.052 -0.052 -0.052) 0.090 1.641 ( 0.052 0.052 0.052) 0.090 1.641 ( 1.821 1.821 1.821) 3.154 1.641 ( 1.818 1.818 1.818) 3.149 1.782 ( -1.535 -1.535 -1.535) 2.659 1.782 ( -1.542 -1.542 -1.542) 2.671 1.782 ( -1.425 -1.425 -1.425) 2.468 1.782 ( 1.425 1.425 1.425) 2.468 1.782 ( 1.542 1.542 1.542) 2.671 1.782 ( 1.535 1.535 1.535) 2.659 1.873 ( -1.554 -1.554 -1.554) 2.692 1.873 ( -1.576 -1.576 -1.576) 2.729 1.873 ( -0.371 -0.371 -0.371) 0.643 1.873 ( 0.371 0.371 0.371) 0.643 1.873 ( 1.576 1.576 1.576) 2.729 1.873 ( 1.554 1.554 1.554) 2.692 1.900 ( -0.000 -0.000 -0.000) 0.000 1.900 ( -0.000 -0.000 -0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 2.026 ( -1.912 -1.912 -1.912) 3.312 2.026 ( -1.760 -1.760 -1.760) 3.048 2.026 ( -1.589 -1.589 -1.589) 2.752 2.026 ( 1.589 1.589 1.589) 2.752 2.026 ( 1.760 1.760 1.760) 3.048 2.026 ( 1.912 1.912 1.912) 3.312 2.065 ( -0.000 -0.000 -0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.130 ( -0.000 -0.000 -0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.147 ( -2.173 -2.173 -2.173) 3.763 2.147 ( -2.173 -2.173 -2.173) 3.763 2.147 ( -2.171 -2.171 -2.171) 3.760 2.147 ( 2.171 2.171 2.171) 3.760 2.147 ( 2.173 2.173 2.173) 3.763 2.147 ( 2.173 2.173 2.173) 3.763 2.387 ( -1.156 -1.156 -1.156) 2.003 2.387 ( -1.121 -1.121 -1.121) 1.942 2.387 ( -1.049 -1.049 -1.049) 1.816 2.387 ( 1.049 1.049 1.049) 1.816 2.387 ( 1.121 1.121 1.121) 1.942 2.387 ( 1.156 1.156 1.156) 2.003 2.389 ( -0.000 -0.000 -0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.540 ( -0.860 -0.860 -0.860) 1.490 2.540 ( -0.844 -0.844 -0.844) 1.461 2.540 ( -0.800 -0.800 -0.800) 1.386 2.540 ( 0.800 0.800 0.800) 1.386 2.540 ( 0.844 0.844 0.844) 1.461 2.540 ( 0.860 0.860 0.860) 1.490 2.629 ( -1.012 -1.012 -1.012) 1.753 2.629 ( -1.015 -1.015 -1.015) 1.757 2.629 ( -0.964 -0.964 -0.964) 1.670 2.629 ( 0.964 0.964 0.964) 1.670 2.629 ( 1.015 1.015 1.015) 1.757 2.629 ( 1.012 1.012 1.012) 1.753 2.671 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.763 ( -1.076 -1.076 -1.076) 1.863 2.763 ( -1.076 -1.076 -1.076) 1.863 2.763 ( -1.075 -1.075 -1.075) 1.863 2.763 ( 1.075 1.075 1.075) 1.863 2.763 ( 1.076 1.076 1.076) 1.863 2.763 ( 1.076 1.076 1.076) 1.863 2.791 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.858 ( -1.578 -1.578 -1.578) 2.734 2.858 ( -1.464 -1.464 -1.464) 2.535 2.858 ( -1.326 -1.326 -1.326) 2.297 2.858 ( 1.326 1.326 1.326) 2.297 2.858 ( 1.464 1.464 1.464) 2.535 2.858 ( 1.578 1.578 1.578) 2.734 2.985 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.001 ( -1.136 -1.136 -1.136) 1.968 3.001 ( -1.140 -1.140 -1.140) 1.975 3.001 ( -1.066 -1.066 -1.066) 1.847 3.001 ( 1.066 1.066 1.066) 1.847 3.001 ( 1.140 1.140 1.140) 1.975 3.001 ( 1.136 1.136 1.136) 1.968 3.153 ( -0.215 -0.215 -0.215) 0.372 3.153 ( -0.219 -0.219 -0.219) 0.380 3.153 ( -0.101 -0.101 -0.101) 0.175 3.153 ( 0.101 0.101 0.101) 0.175 3.153 ( 0.219 0.219 0.219) 0.380 3.153 ( 0.215 0.215 0.215) 0.372 3.172 ( -0.000 -0.000 -0.000) 0.000 3.172 ( -0.000 -0.000 -0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.257 ( -0.875 -0.875 -0.875) 1.515 3.257 ( -0.878 -0.878 -0.878) 1.520 3.257 ( -0.052 -0.052 -0.052) 0.090 3.257 ( 0.052 0.052 0.052) 0.090 3.257 ( 0.878 0.878 0.878) 1.520 3.257 ( 0.875 0.875 0.875) 1.515 3.400 ( -1.074 -1.074 -1.074) 1.860 3.400 ( -1.071 -1.071 -1.071) 1.854 3.400 ( -1.051 -1.051 -1.051) 1.820 3.400 ( 1.051 1.051 1.051) 1.820 3.400 ( 1.071 1.071 1.071) 1.854 3.400 ( 1.074 1.074 1.074) 1.860 3.469 ( -0.000 -0.000 -0.000) 0.000 3.469 ( -0.000 -0.000 -0.000) 0.000 3.482 ( -0.783 -0.783 -0.783) 1.356 3.482 ( -0.783 -0.783 -0.783) 1.356 3.482 ( -0.783 -0.783 -0.783) 1.356 3.482 ( 0.783 0.783 0.783) 1.356 3.482 ( 0.783 0.783 0.783) 1.356 3.482 ( 0.783 0.783 0.783) 1.356 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.582 ( -0.895 -0.895 -0.895) 1.549 3.582 ( -0.904 -0.904 -0.904) 1.566 3.582 ( -0.761 -0.761 -0.761) 1.319 3.582 ( 0.761 0.761 0.761) 1.319 3.582 ( 0.904 0.904 0.904) 1.566 3.582 ( 0.895 0.895 0.895) 1.549 3.804 ( -0.911 -0.911 -0.911) 1.579 3.804 ( -0.672 -0.672 -0.672) 1.165 3.804 ( -0.596 -0.596 -0.596) 1.032 3.804 ( 0.596 0.596 0.596) 1.032 3.804 ( 0.672 0.672 0.672) 1.165 3.804 ( 0.911 0.911 0.911) 1.579 3.891 ( -0.465 -0.465 -0.465) 0.805 3.891 ( -0.421 -0.421 -0.421) 0.728 3.891 ( -0.377 -0.377 -0.377) 0.653 3.891 ( 0.377 0.377 0.377) 0.653 3.891 ( 0.421 0.421 0.421) 0.728 3.891 ( 0.465 0.465 0.465) 0.805 3.900 ( -0.000 -0.000 -0.000) 0.000 3.900 ( -0.000 -0.000 -0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 4.014 ( -1.329 -1.329 -1.329) 2.301 4.014 ( -1.327 -1.327 -1.327) 2.298 4.014 ( -1.315 -1.315 -1.315) 2.278 4.014 ( 1.315 1.315 1.315) 2.278 4.014 ( 1.327 1.327 1.327) 2.298 4.014 ( 1.329 1.329 1.329) 2.301 4.066 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.419 ( 0.000 0.000 0.000) 0.000 6.494 ( -0.287 -0.287 -0.287) 0.497 6.494 ( -0.292 -0.292 -0.292) 0.505 6.494 ( -0.087 -0.087 -0.087) 0.150 6.494 ( 0.087 0.087 0.087) 0.150 6.494 ( 0.292 0.292 0.292) 0.505 6.494 ( 0.287 0.287 0.287) 0.497 9.065 ( -0.327 -0.327 -0.327) 0.566 9.065 ( -0.327 -0.327 -0.327) 0.567 9.065 ( -0.323 -0.323 -0.323) 0.559 9.065 ( 0.323 0.323 0.323) 0.559 9.065 ( 0.327 0.327 0.327) 0.567 9.065 ( 0.327 0.327 0.327) 0.566 9.131 ( -0.476 -0.476 -0.476) 0.824 9.131 ( -0.485 -0.485 -0.485) 0.840 9.131 ( -0.327 -0.327 -0.327) 0.566 9.131 ( 0.327 0.327 0.327) 0.566 9.131 ( 0.485 0.485 0.485) 0.840 9.131 ( 0.476 0.476 0.476) 0.824 9.166 ( 0.000 0.000 0.000) 0.000 9.166 ( 0.000 0.000 0.000) 0.000 9.166 ( 0.000 0.000 0.000) 0.000 9.166 ( 0.000 0.000 0.000) 0.000 9.249 ( -1.351 -1.351 -1.351) 2.339 9.249 ( -1.381 -1.381 -1.381) 2.391 9.249 ( -0.663 -0.663 -0.663) 1.148 9.249 ( 0.663 0.663 0.663) 1.148 9.249 ( 1.381 1.381 1.381) 2.391 9.249 ( 1.351 1.351 1.351) 2.339 9.278 ( -0.000 -0.000 -0.000) 0.000 9.278 ( 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 86.021 86.021 86.021 0.000 0.000 0.000 3/13824 20.0 11.783 11.783 11.783 0.000 -0.000 0.000 3/13824 30.0 4.737 4.737 4.737 0.000 -0.000 0.000 3/13824 40.0 2.786 2.786 2.786 0.000 -0.000 0.000 3/13824 50.0 1.955 1.955 1.955 0.000 -0.000 0.000 3/13824 60.0 1.508 1.508 1.508 0.000 -0.000 0.000 3/13824 70.0 1.231 1.231 1.231 0.000 -0.000 0.000 3/13824 80.0 1.042 1.042 1.042 0.000 -0.000 0.000 3/13824 90.0 0.906 0.906 0.906 0.000 -0.000 0.000 3/13824 100.0 0.802 0.802 0.802 0.000 -0.000 0.000 3/13824 110.0 0.720 0.720 0.720 0.000 -0.000 0.000 3/13824 120.0 0.654 0.654 0.654 0.000 -0.000 0.000 3/13824 130.0 0.599 0.599 0.599 0.000 -0.000 0.000 3/13824 140.0 0.554 0.554 0.554 0.000 -0.000 0.000 3/13824 150.0 0.514 0.514 0.514 0.000 -0.000 0.000 3/13824 160.0 0.480 0.480 0.480 0.000 -0.000 0.000 3/13824 170.0 0.451 0.451 0.451 0.000 -0.000 0.000 3/13824 180.0 0.425 0.425 0.425 0.000 -0.000 0.000 3/13824 190.0 0.401 0.401 0.401 0.000 -0.000 0.000 3/13824 200.0 0.381 0.381 0.381 0.000 -0.000 0.000 3/13824 210.0 0.362 0.362 0.362 0.000 -0.000 0.000 3/13824 220.0 0.345 0.345 0.345 0.000 -0.000 0.000 3/13824 230.0 0.330 0.330 0.330 0.000 -0.000 0.000 3/13824 240.0 0.316 0.316 0.316 0.000 -0.000 0.000 3/13824 250.0 0.303 0.303 0.303 0.000 -0.000 0.000 3/13824 260.0 0.291 0.291 0.291 0.000 -0.000 0.000 3/13824 270.0 0.280 0.280 0.280 0.000 -0.000 0.000 3/13824 280.0 0.270 0.270 0.270 0.000 -0.000 0.000 3/13824 290.0 0.261 0.261 0.261 0.000 -0.000 0.000 3/13824 300.0 0.252 0.252 0.252 0.000 -0.000 0.000 3/13824 310.0 0.244 0.244 0.244 0.000 -0.000 0.000 3/13824 320.0 0.236 0.236 0.236 0.000 -0.000 0.000 3/13824 330.0 0.229 0.229 0.229 0.000 -0.000 0.000 3/13824 340.0 0.222 0.222 0.222 0.000 -0.000 0.000 3/13824 350.0 0.216 0.216 0.216 0.000 -0.000 0.000 3/13824 360.0 0.210 0.210 0.210 0.000 -0.000 0.000 3/13824 370.0 0.204 0.204 0.204 0.000 -0.000 0.000 3/13824 380.0 0.198 0.198 0.198 0.000 -0.000 0.000 3/13824 390.0 0.193 0.193 0.193 0.000 -0.000 0.000 3/13824 400.0 0.189 0.189 0.189 0.000 -0.000 0.000 3/13824 410.0 0.184 0.184 0.184 0.000 -0.000 0.000 3/13824 420.0 0.180 0.180 0.180 0.000 -0.000 0.000 3/13824 430.0 0.175 0.175 0.175 0.000 -0.000 0.000 3/13824 440.0 0.171 0.171 0.171 0.000 -0.000 0.000 3/13824 450.0 0.168 0.168 0.168 0.000 -0.000 0.000 3/13824 460.0 0.164 0.164 0.164 0.000 -0.000 0.000 3/13824 470.0 0.160 0.160 0.160 0.000 -0.000 0.000 3/13824 480.0 0.157 0.157 0.157 0.000 -0.000 0.000 3/13824 490.0 0.154 0.154 0.154 0.000 -0.000 0.000 3/13824 500.0 0.151 0.151 0.151 0.000 -0.000 0.000 3/13824 510.0 0.148 0.148 0.148 0.000 -0.000 0.000 3/13824 520.0 0.145 0.145 0.145 0.000 -0.000 0.000 3/13824 530.0 0.142 0.142 0.142 0.000 -0.000 0.000 3/13824 540.0 0.140 0.140 0.140 0.000 -0.000 0.000 3/13824 550.0 0.137 0.137 0.137 0.000 -0.000 0.000 3/13824 560.0 0.135 0.135 0.135 0.000 -0.000 0.000 3/13824 570.0 0.132 0.132 0.132 0.000 -0.000 0.000 3/13824 580.0 0.130 0.130 0.130 0.000 -0.000 0.000 3/13824 590.0 0.128 0.128 0.128 0.000 -0.000 0.000 3/13824 600.0 0.126 0.126 0.126 0.000 -0.000 0.000 3/13824 610.0 0.124 0.124 0.124 0.000 -0.000 0.000 3/13824 620.0 0.122 0.122 0.122 0.000 -0.000 0.000 3/13824 630.0 0.120 0.120 0.120 0.000 -0.000 0.000 3/13824 640.0 0.118 0.118 0.118 0.000 -0.000 0.000 3/13824 650.0 0.116 0.116 0.116 0.000 -0.000 0.000 3/13824 660.0 0.114 0.114 0.114 0.000 -0.000 0.000 3/13824 670.0 0.113 0.113 0.113 0.000 -0.000 0.000 3/13824 680.0 0.111 0.111 0.111 0.000 -0.000 0.000 3/13824 690.0 0.109 0.109 0.109 0.000 -0.000 0.000 3/13824 700.0 0.108 0.108 0.108 0.000 -0.000 0.000 3/13824 710.0 0.106 0.106 0.106 0.000 -0.000 0.000 3/13824 720.0 0.105 0.105 0.105 0.000 -0.000 0.000 3/13824 730.0 0.103 0.103 0.103 0.000 -0.000 0.000 3/13824 740.0 0.102 0.102 0.102 0.000 -0.000 0.000 3/13824 750.0 0.101 0.101 0.101 0.000 -0.000 0.000 3/13824 760.0 0.099 0.099 0.099 0.000 -0.000 0.000 3/13824 770.0 0.098 0.098 0.098 0.000 -0.000 0.000 3/13824 780.0 0.097 0.097 0.097 0.000 -0.000 0.000 3/13824 790.0 0.096 0.096 0.096 0.000 -0.000 0.000 3/13824 800.0 0.094 0.094 0.094 0.000 -0.000 0.000 3/13824 810.0 0.093 0.093 0.093 0.000 -0.000 0.000 3/13824 820.0 0.092 0.092 0.092 0.000 -0.000 0.000 3/13824 830.0 0.091 0.091 0.091 0.000 -0.000 0.000 3/13824 840.0 0.090 0.090 0.090 0.000 -0.000 0.000 3/13824 850.0 0.089 0.089 0.089 0.000 -0.000 0.000 3/13824 860.0 0.088 0.088 0.088 0.000 -0.000 0.000 3/13824 870.0 0.087 0.087 0.087 0.000 -0.000 0.000 3/13824 880.0 0.086 0.086 0.086 0.000 -0.000 0.000 3/13824 890.0 0.085 0.085 0.085 0.000 -0.000 0.000 3/13824 900.0 0.084 0.084 0.084 0.000 -0.000 0.000 3/13824 910.0 0.083 0.083 0.083 0.000 -0.000 0.000 3/13824 920.0 0.082 0.082 0.082 0.000 -0.000 0.000 3/13824 930.0 0.081 0.081 0.081 0.000 -0.000 0.000 3/13824 940.0 0.080 0.080 0.080 0.000 -0.000 0.000 3/13824 950.0 0.080 0.080 0.080 0.000 -0.000 0.000 3/13824 960.0 0.079 0.079 0.079 0.000 -0.000 0.000 3/13824 970.0 0.078 0.078 0.078 0.000 -0.000 0.000 3/13824 980.0 0.077 0.077 0.077 0.000 -0.000 0.000 3/13824 990.0 0.076 0.076 0.076 0.000 -0.000 0.000 3/13824 1000.0 0.076 0.076 0.076 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 01:33:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|