----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:26:49]------------------------- 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 12.783980540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.783980540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783980540000000 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 0.60913195588072 0.85593269273350 0.11543740887081 74.922 10 As 0.64406730726650 0.10913195588072 0.38456259112919 74.922 11 As 0.89086804411928 0.61543740887081 0.64406730726650 74.922 12 As 0.10913195588072 0.61543740887081 0.35593269273350 74.922 13 As 0.61543740887081 0.64406730726650 0.89086804411928 74.922 14 As 0.38456259112919 0.35593269273350 0.89086804411928 74.922 15 As 0.85593269273350 0.88456259112919 0.39086804411928 74.922 16 As 0.85593269273350 0.11543740887081 0.60913195588072 74.922 17 As 0.14406730726650 0.88456259112919 0.60913195588072 74.922 *18 As 0.38988835417794 0.38988835417794 0.38988835417794 74.922 19 As 0.60913195588072 0.14406730726650 0.88456259112919 74.922 20 As 0.64406730726650 0.89086804411928 0.61543740887081 74.922 21 As 0.88456259112919 0.39086804411928 0.85593269273350 74.922 22 As 0.39086804411928 0.85593269273350 0.88456259112919 74.922 23 As 0.88456259112919 0.60913195588072 0.14406730726650 74.922 24 As 0.11543740887081 0.39086804411928 0.14406730726650 74.922 25 As 0.39086804411928 0.14406730726650 0.11543740887081 74.922 26 As 0.38456259112919 0.64406730726650 0.10913195588072 74.922 27 As 0.61543740887081 0.35593269273350 0.10913195588072 74.922 28 As 0.89086804411928 0.38456259112919 0.35593269273350 74.922 29 As 0.10913195588072 0.38456259112919 0.64406730726650 74.922 30 As 0.35593269273350 0.10913195588072 0.61543740887081 74.922 31 As 0.35593269273350 0.89086804411928 0.38456259112919 74.922 32 As 0.14406730726650 0.11543740887081 0.39086804411928 74.922 33 As 0.11011164582206 0.88988835417794 0.11011164582206 74.922 34 As 0.11011164582206 0.11011164582206 0.88988835417794 74.922 35 As 0.88988835417794 0.11011164582206 0.11011164582206 74.922 36 As 0.61011164582206 0.61011164582206 0.38988835417794 74.922 37 As 0.38988835417794 0.61011164582206 0.61011164582206 74.922 38 As 0.61011164582206 0.38988835417794 0.61011164582206 74.922 39 As 0.88988835417794 0.88988835417794 0.88988835417794 74.922 40 As 0.11543740887081 0.60913195588072 0.85593269273350 74.922 *41 Sr 0.14712909665341 0.14712909665341 0.14712909665341 87.620 42 Sr 0.35287090334659 0.64712909665341 0.35287090334659 87.620 43 Sr 0.64712909665341 0.35287090334659 0.35287090334659 87.620 44 Sr 0.35287090334659 0.35287090334659 0.64712909665341 87.620 45 Sr 0.14712909665341 0.85287090334659 0.85287090334659 87.620 46 Sr 0.85287090334659 0.85287090334659 0.14712909665341 87.620 47 Sr 0.85287090334659 0.14712909665341 0.85287090334659 87.620 48 Sr 0.64712909665341 0.64712909665341 0.64712909665341 87.620 *49 Sr 0.90444727281282 0.86243495028561 0.64712333741327 87.620 50 Sr 0.90444727281282 0.13756504971439 0.35287666258673 87.620 51 Sr 0.86243495028561 0.64712333741327 0.90444727281282 87.620 52 Sr 0.13756504971439 0.64712333741327 0.09555272718718 87.620 53 Sr 0.64712333741327 0.90444727281282 0.86243495028561 87.620 54 Sr 0.35287666258673 0.09555272718718 0.86243495028561 87.620 55 Sr 0.59555272718718 0.85287666258673 0.36243495028561 87.620 56 Sr 0.59555272718718 0.14712333741327 0.63756504971439 87.620 57 Sr 0.40444727281282 0.85287666258673 0.63756504971439 87.620 58 Sr 0.14712333741327 0.63756504971439 0.59555272718718 87.620 59 Sr 0.63756504971439 0.40444727281282 0.85287666258673 87.620 60 Sr 0.63756504971439 0.59555272718718 0.14712333741327 87.620 61 Sr 0.85287666258673 0.36243495028561 0.59555272718718 87.620 62 Sr 0.36243495028561 0.59555272718718 0.85287666258673 87.620 63 Sr 0.85287666258673 0.63756504971439 0.40444727281282 87.620 64 Sr 0.14712333741327 0.36243495028561 0.40444727281282 87.620 65 Sr 0.36243495028561 0.40444727281282 0.14712333741327 87.620 66 Sr 0.35287666258673 0.90444727281282 0.13756504971439 87.620 67 Sr 0.64712333741327 0.09555272718718 0.13756504971439 87.620 68 Sr 0.86243495028561 0.35287666258673 0.09555272718718 87.620 69 Sr 0.13756504971439 0.35287666258673 0.90444727281282 87.620 70 Sr 0.09555272718718 0.13756504971439 0.64712333741327 87.620 71 Sr 0.09555272718718 0.86243495028561 0.35287666258673 87.620 72 Sr 0.40444727281282 0.14712333741327 0.36243495028561 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.783980540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.783980540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783980540000000 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 0.60913195588072 0.85593269273350 0.11543740887081 74.922 > 9 10 As 0.64406730726650 0.10913195588072 0.38456259112919 74.922 > 10 11 As 0.89086804411928 0.61543740887081 0.64406730726650 74.922 > 11 12 As 0.10913195588072 0.61543740887081 0.35593269273350 74.922 > 12 13 As 0.61543740887081 0.64406730726650 0.89086804411928 74.922 > 13 14 As 0.38456259112919 0.35593269273350 0.89086804411928 74.922 > 14 15 As 0.85593269273350 0.88456259112919 0.39086804411928 74.922 > 15 16 As 0.85593269273350 0.11543740887081 0.60913195588072 74.922 > 16 17 As 0.14406730726650 0.88456259112919 0.60913195588072 74.922 > 17 *18 As 0.38988835417794 0.38988835417794 0.38988835417794 74.922 > 18 19 As 0.60913195588072 0.14406730726650 0.88456259112919 74.922 > 19 20 As 0.64406730726650 0.89086804411928 0.61543740887081 74.922 > 20 21 As 0.88456259112919 0.39086804411928 0.85593269273350 74.922 > 21 22 As 0.39086804411928 0.85593269273350 0.88456259112919 74.922 > 22 23 As 0.88456259112919 0.60913195588072 0.14406730726650 74.922 > 23 24 As 0.11543740887081 0.39086804411928 0.14406730726650 74.922 > 24 25 As 0.39086804411928 0.14406730726650 0.11543740887081 74.922 > 25 26 As 0.38456259112919 0.64406730726650 0.10913195588072 74.922 > 26 27 As 0.61543740887081 0.35593269273350 0.10913195588072 74.922 > 27 28 As 0.89086804411928 0.38456259112919 0.35593269273350 74.922 > 28 29 As 0.10913195588072 0.38456259112919 0.64406730726650 74.922 > 29 30 As 0.35593269273350 0.10913195588072 0.61543740887081 74.922 > 30 31 As 0.35593269273350 0.89086804411928 0.38456259112919 74.922 > 31 32 As 0.14406730726650 0.11543740887081 0.39086804411928 74.922 > 32 33 As 0.11011164582206 0.88988835417794 0.11011164582206 74.922 > 33 34 As 0.11011164582206 0.11011164582206 0.88988835417794 74.922 > 34 35 As 0.88988835417794 0.11011164582206 0.11011164582206 74.922 > 35 36 As 0.61011164582206 0.61011164582206 0.38988835417794 74.922 > 36 37 As 0.38988835417794 0.61011164582206 0.61011164582206 74.922 > 37 38 As 0.61011164582206 0.38988835417794 0.61011164582206 74.922 > 38 39 As 0.88988835417794 0.88988835417794 0.88988835417794 74.922 > 39 40 As 0.11543740887081 0.60913195588072 0.85593269273350 74.922 > 40 *41 Sr 0.14712909665341 0.14712909665341 0.14712909665341 87.620 > 41 42 Sr 0.35287090334659 0.64712909665341 0.35287090334659 87.620 > 42 43 Sr 0.64712909665341 0.35287090334659 0.35287090334659 87.620 > 43 44 Sr 0.35287090334659 0.35287090334659 0.64712909665341 87.620 > 44 45 Sr 0.14712909665341 0.85287090334659 0.85287090334659 87.620 > 45 46 Sr 0.85287090334659 0.85287090334659 0.14712909665341 87.620 > 46 47 Sr 0.85287090334659 0.14712909665341 0.85287090334659 87.620 > 47 48 Sr 0.64712909665341 0.64712909665341 0.64712909665341 87.620 > 48 *49 Sr 0.90444727281282 0.86243495028561 0.64712333741327 87.620 > 49 50 Sr 0.90444727281282 0.13756504971439 0.35287666258673 87.620 > 50 51 Sr 0.86243495028561 0.64712333741327 0.90444727281282 87.620 > 51 52 Sr 0.13756504971439 0.64712333741327 0.09555272718718 87.620 > 52 53 Sr 0.64712333741327 0.90444727281282 0.86243495028561 87.620 > 53 54 Sr 0.35287666258673 0.09555272718718 0.86243495028561 87.620 > 54 55 Sr 0.59555272718718 0.85287666258673 0.36243495028561 87.620 > 55 56 Sr 0.59555272718718 0.14712333741327 0.63756504971439 87.620 > 56 57 Sr 0.40444727281282 0.85287666258673 0.63756504971439 87.620 > 57 58 Sr 0.14712333741327 0.63756504971439 0.59555272718718 87.620 > 58 59 Sr 0.63756504971439 0.40444727281282 0.85287666258673 87.620 > 59 60 Sr 0.63756504971439 0.59555272718718 0.14712333741327 87.620 > 60 61 Sr 0.85287666258673 0.36243495028561 0.59555272718718 87.620 > 61 62 Sr 0.36243495028561 0.59555272718718 0.85287666258673 87.620 > 62 63 Sr 0.85287666258673 0.63756504971439 0.40444727281282 87.620 > 63 64 Sr 0.14712333741327 0.36243495028561 0.40444727281282 87.620 > 64 65 Sr 0.36243495028561 0.40444727281282 0.14712333741327 87.620 > 65 66 Sr 0.35287666258673 0.90444727281282 0.13756504971439 87.620 > 66 67 Sr 0.64712333741327 0.09555272718718 0.13756504971439 87.620 > 67 68 Sr 0.86243495028561 0.35287666258673 0.09555272718718 87.620 > 68 69 Sr 0.13756504971439 0.35287666258673 0.90444727281282 87.620 > 69 70 Sr 0.09555272718718 0.13756504971439 0.64712333741327 87.620 > 70 71 Sr 0.09555272718718 0.86243495028561 0.35287666258673 87.620 > 71 72 Sr 0.40444727281282 0.14712333741327 0.36243495028561 87.620 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.783980540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.783980540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783980540000000 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 0.60913195588072 0.85593269273350 0.11543740887081 74.922 > 9 10 As 0.64406730726650 0.10913195588072 0.38456259112919 74.922 > 10 11 As 0.89086804411928 0.61543740887081 0.64406730726650 74.922 > 11 12 As 0.10913195588072 0.61543740887081 0.35593269273350 74.922 > 12 13 As 0.61543740887081 0.64406730726650 0.89086804411928 74.922 > 13 14 As 0.38456259112919 0.35593269273350 0.89086804411928 74.922 > 14 15 As 0.85593269273350 0.88456259112919 0.39086804411928 74.922 > 15 16 As 0.85593269273350 0.11543740887081 0.60913195588072 74.922 > 16 17 As 0.14406730726650 0.88456259112919 0.60913195588072 74.922 > 17 *18 As 0.38988835417794 0.38988835417794 0.38988835417794 74.922 > 18 19 As 0.60913195588072 0.14406730726650 0.88456259112919 74.922 > 19 20 As 0.64406730726650 0.89086804411928 0.61543740887081 74.922 > 20 21 As 0.88456259112919 0.39086804411928 0.85593269273350 74.922 > 21 22 As 0.39086804411928 0.85593269273350 0.88456259112919 74.922 > 22 23 As 0.88456259112919 0.60913195588072 0.14406730726650 74.922 > 23 24 As 0.11543740887081 0.39086804411928 0.14406730726650 74.922 > 24 25 As 0.39086804411928 0.14406730726650 0.11543740887081 74.922 > 25 26 As 0.38456259112919 0.64406730726650 0.10913195588072 74.922 > 26 27 As 0.61543740887081 0.35593269273350 0.10913195588072 74.922 > 27 28 As 0.89086804411928 0.38456259112919 0.35593269273350 74.922 > 28 29 As 0.10913195588072 0.38456259112919 0.64406730726650 74.922 > 29 30 As 0.35593269273350 0.10913195588072 0.61543740887081 74.922 > 30 31 As 0.35593269273350 0.89086804411928 0.38456259112919 74.922 > 31 32 As 0.14406730726650 0.11543740887081 0.39086804411928 74.922 > 32 33 As 0.11011164582206 0.88988835417794 0.11011164582206 74.922 > 33 34 As 0.11011164582206 0.11011164582206 0.88988835417794 74.922 > 34 35 As 0.88988835417794 0.11011164582206 0.11011164582206 74.922 > 35 36 As 0.61011164582206 0.61011164582206 0.38988835417794 74.922 > 36 37 As 0.38988835417794 0.61011164582206 0.61011164582206 74.922 > 37 38 As 0.61011164582206 0.38988835417794 0.61011164582206 74.922 > 38 39 As 0.88988835417794 0.88988835417794 0.88988835417794 74.922 > 39 40 As 0.11543740887081 0.60913195588072 0.85593269273350 74.922 > 40 *41 Sr 0.14712909665341 0.14712909665341 0.14712909665341 87.620 > 41 42 Sr 0.35287090334659 0.64712909665341 0.35287090334659 87.620 > 42 43 Sr 0.64712909665341 0.35287090334659 0.35287090334659 87.620 > 43 44 Sr 0.35287090334659 0.35287090334659 0.64712909665341 87.620 > 44 45 Sr 0.14712909665341 0.85287090334659 0.85287090334659 87.620 > 45 46 Sr 0.85287090334659 0.85287090334659 0.14712909665341 87.620 > 46 47 Sr 0.85287090334659 0.14712909665341 0.85287090334659 87.620 > 47 48 Sr 0.64712909665341 0.64712909665341 0.64712909665341 87.620 > 48 *49 Sr 0.90444727281282 0.86243495028561 0.64712333741327 87.620 > 49 50 Sr 0.90444727281282 0.13756504971439 0.35287666258673 87.620 > 50 51 Sr 0.86243495028561 0.64712333741327 0.90444727281282 87.620 > 51 52 Sr 0.13756504971439 0.64712333741327 0.09555272718718 87.620 > 52 53 Sr 0.64712333741327 0.90444727281282 0.86243495028561 87.620 > 53 54 Sr 0.35287666258673 0.09555272718718 0.86243495028561 87.620 > 54 55 Sr 0.59555272718718 0.85287666258673 0.36243495028561 87.620 > 55 56 Sr 0.59555272718718 0.14712333741327 0.63756504971439 87.620 > 56 57 Sr 0.40444727281282 0.85287666258673 0.63756504971439 87.620 > 57 58 Sr 0.14712333741327 0.63756504971439 0.59555272718718 87.620 > 58 59 Sr 0.63756504971439 0.40444727281282 0.85287666258673 87.620 > 59 60 Sr 0.63756504971439 0.59555272718718 0.14712333741327 87.620 > 60 61 Sr 0.85287666258673 0.36243495028561 0.59555272718718 87.620 > 61 62 Sr 0.36243495028561 0.59555272718718 0.85287666258673 87.620 > 62 63 Sr 0.85287666258673 0.63756504971439 0.40444727281282 87.620 > 63 64 Sr 0.14712333741327 0.36243495028561 0.40444727281282 87.620 > 64 65 Sr 0.36243495028561 0.40444727281282 0.14712333741327 87.620 > 65 66 Sr 0.35287666258673 0.90444727281282 0.13756504971439 87.620 > 66 67 Sr 0.64712333741327 0.09555272718718 0.13756504971439 87.620 > 67 68 Sr 0.86243495028561 0.35287666258673 0.09555272718718 87.620 > 68 69 Sr 0.13756504971439 0.35287666258673 0.90444727281282 87.620 > 69 70 Sr 0.09555272718718 0.13756504971439 0.64712333741327 87.620 > 70 71 Sr 0.09555272718718 0.86243495028561 0.35287666258673 87.620 > 71 72 Sr 0.40444727281282 0.14712333741327 0.36243495028561 87.620 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2923819 0.0000000 0.0000000 0.0000000 9.2923819 0.0000000 0.0000000 0.0000000 9.2923819 -------------------------- Born effective charges -------------------------- 1 Ti 1.7116641 0.0000000 0.0000000 0.0000000 1.7116641 -0.0000000 0.0000000 0.0000000 1.7116641 2 Ti 1.8419064 0.0000000 0.0000000 0.0000000 1.9744808 0.1186357 0.0000000 -0.1186357 1.9744808 3 Ti 1.9744808 0.0000000 -0.1186357 0.0000000 1.8419064 -0.0000000 0.1186357 0.0000000 1.9744808 4 Ti 1.9744808 0.0000000 0.1186357 0.0000000 1.8419064 -0.0000000 -0.1186357 0.0000000 1.9744808 5 Ti 1.9744808 -0.1186357 0.0000000 0.1186357 1.9744808 -0.0000000 0.0000000 0.0000000 1.8419064 6 Ti 1.9744808 0.1186357 0.0000000 -0.1186357 1.9744808 -0.0000000 0.0000000 0.0000000 1.8419064 7 Ti 1.8419064 0.0000000 0.0000000 0.0000000 1.9744808 -0.1186357 0.0000000 0.1186357 1.9744808 8 Ti 1.7116641 0.0000000 0.0000000 0.0000000 1.7116641 -0.0000000 0.0000000 0.0000000 1.7116641 9 As -3.0456898 -0.8154166 -0.7841469 -0.8086839 -3.0497505 -0.7868299 -0.9937832 -0.7887826 -3.1618370 10 As -3.0497505 0.8086839 -0.7868299 0.8154166 -3.0456898 0.7841469 -0.7887826 0.9937832 -3.1618370 11 As -3.0456898 0.7841469 -0.8154166 0.9937832 -3.1618370 0.7887826 -0.8086839 0.7868299 -3.0497505 12 As -3.0456898 -0.7841469 -0.8154166 -0.9937832 -3.1618370 -0.7887826 -0.8086839 -0.7868299 -3.0497505 13 As -3.1618370 0.7887826 0.9937832 0.7868299 -3.0497505 -0.8086839 0.7841469 -0.8154166 -3.0456898 14 As -3.1618370 0.7887826 -0.9937832 0.7868299 -3.0497505 0.8086839 -0.7841469 0.8154166 -3.0456898 15 As -3.0497505 0.7868299 0.8086839 0.7887826 -3.1618370 -0.9937832 0.8154166 -0.7841469 -3.0456898 16 As -3.0497505 -0.7868299 -0.8086839 -0.7887826 -3.1618370 -0.9937832 -0.8154166 -0.7841469 -3.0456898 17 As -3.0497505 -0.7868299 0.8086839 -0.7887826 -3.1618370 0.9937832 0.8154166 0.7841469 -3.0456898 18 As -2.9892591 -0.7247733 -0.6764441 -0.6764441 -2.9892591 -0.7247733 -0.7247733 -0.6764441 -2.9892591 19 As -3.0456898 0.8154166 0.7841469 0.8086839 -3.0497505 -0.7868299 0.9937832 -0.7887826 -3.1618370 20 As -3.0497505 -0.8086839 0.7868299 -0.8154166 -3.0456898 0.7841469 0.7887826 0.9937832 -3.1618370 21 As -3.1618370 -0.9937832 0.7887826 -0.7841469 -3.0456898 0.8154166 0.7868299 0.8086839 -3.0497505 22 As -3.0456898 0.8154166 -0.7841469 0.8086839 -3.0497505 0.7868299 -0.9937832 0.7887826 -3.1618370 23 As -3.1618370 0.9937832 -0.7887826 0.7841469 -3.0456898 0.8154166 -0.7868299 0.8086839 -3.0497505 24 As -3.1618370 0.9937832 0.7887826 0.7841469 -3.0456898 -0.8154166 0.7868299 -0.8086839 -3.0497505 25 As -3.0456898 -0.8154166 0.7841469 -0.8086839 -3.0497505 0.7868299 0.9937832 0.7887826 -3.1618370 26 As -3.1618370 -0.7887826 0.9937832 -0.7868299 -3.0497505 0.8086839 0.7841469 0.8154166 -3.0456898 27 As -3.1618370 -0.7887826 -0.9937832 -0.7868299 -3.0497505 -0.8086839 -0.7841469 -0.8154166 -3.0456898 28 As -3.0456898 -0.7841469 0.8154166 -0.9937832 -3.1618370 0.7887826 0.8086839 0.7868299 -3.0497505 29 As -3.0456898 0.7841469 0.8154166 0.9937832 -3.1618370 -0.7887826 0.8086839 -0.7868299 -3.0497505 30 As -3.0497505 -0.8086839 -0.7868299 -0.8154166 -3.0456898 -0.7841469 -0.7887826 -0.9937832 -3.1618370 31 As -3.0497505 0.8086839 0.7868299 0.8154166 -3.0456898 -0.7841469 0.7887826 -0.9937832 -3.1618370 32 As -3.0497505 0.7868299 -0.8086839 0.7887826 -3.1618370 0.9937832 -0.8154166 0.7841469 -3.0456898 33 As -2.9892591 0.6764441 -0.7247733 0.7247733 -2.9892591 0.6764441 -0.6764441 0.7247733 -2.9892591 34 As -2.9892591 -0.6764441 0.7247733 -0.7247733 -2.9892591 0.6764441 0.6764441 0.7247733 -2.9892591 35 As -2.9892591 0.6764441 0.7247733 0.7247733 -2.9892591 -0.6764441 0.6764441 -0.7247733 -2.9892591 36 As -2.9892591 -0.7247733 0.6764441 -0.6764441 -2.9892591 0.7247733 0.7247733 0.6764441 -2.9892591 37 As -2.9892591 0.7247733 0.6764441 0.6764441 -2.9892591 -0.7247733 0.7247733 -0.6764441 -2.9892591 38 As -2.9892591 0.7247733 -0.6764441 0.6764441 -2.9892591 0.7247733 -0.7247733 0.6764441 -2.9892591 39 As -2.9892591 -0.6764441 -0.7247733 -0.7247733 -2.9892591 -0.6764441 -0.6764441 -0.7247733 -2.9892591 40 As -3.1618370 -0.9937832 -0.7887826 -0.7841469 -3.0456898 -0.8154166 -0.7868299 -0.8086839 -3.0497505 41 Sr 2.5943727 -0.0732933 0.5169896 0.5169896 2.5943727 -0.0732933 -0.0732933 0.5169896 2.5943727 42 Sr 2.5943727 -0.5169896 -0.0732933 0.0732933 2.5943727 -0.5169896 0.5169896 0.0732933 2.5943727 43 Sr 2.5943727 -0.5169896 0.0732933 0.0732933 2.5943727 0.5169896 -0.5169896 -0.0732933 2.5943727 44 Sr 2.5943727 0.5169896 0.0732933 -0.0732933 2.5943727 -0.5169896 -0.5169896 0.0732933 2.5943727 45 Sr 2.5943727 0.0732933 -0.5169896 -0.5169896 2.5943727 -0.0732933 0.0732933 0.5169896 2.5943727 46 Sr 2.5943727 -0.0732933 -0.5169896 0.5169896 2.5943727 0.0732933 0.0732933 -0.5169896 2.5943727 47 Sr 2.5943727 0.0732933 0.5169896 -0.5169896 2.5943727 0.0732933 -0.0732933 -0.5169896 2.5943727 48 Sr 2.5943727 0.5169896 -0.0732933 -0.0732933 2.5943727 0.5169896 0.5169896 -0.0732933 2.5943727 49 Sr 2.5416603 -0.4909742 0.5264740 -0.0863920 2.6000521 -0.1023890 -0.0694767 -0.5635652 2.6348182 50 Sr 2.5416603 0.4909742 -0.5264740 0.0863920 2.6000521 -0.1023890 0.0694767 -0.5635652 2.6348182 51 Sr 2.6000521 -0.1023890 -0.0863920 -0.5635652 2.6348182 -0.0694767 -0.4909742 0.5264740 2.5416603 52 Sr 2.6000521 0.1023890 -0.0863920 0.5635652 2.6348182 0.0694767 -0.4909742 -0.5264740 2.5416603 53 Sr 2.6348182 -0.0694767 -0.5635652 0.5264740 2.5416603 -0.4909742 -0.1023890 -0.0863920 2.6000521 54 Sr 2.6348182 -0.0694767 0.5635652 0.5264740 2.5416603 0.4909742 0.1023890 0.0863920 2.6000521 55 Sr 2.5416603 0.5264740 0.4909742 -0.0694767 2.6348182 0.5635652 0.0863920 0.1023890 2.6000521 56 Sr 2.5416603 -0.5264740 -0.4909742 0.0694767 2.6348182 0.5635652 -0.0863920 0.1023890 2.6000521 57 Sr 2.5416603 -0.5264740 0.4909742 0.0694767 2.6348182 -0.5635652 0.0863920 -0.1023890 2.6000521 58 Sr 2.6348182 0.5635652 0.0694767 0.1023890 2.6000521 -0.0863920 -0.5264740 -0.4909742 2.5416603 59 Sr 2.6000521 0.0863920 -0.1023890 0.4909742 2.5416603 -0.5264740 -0.5635652 0.0694767 2.6348182 60 Sr 2.6000521 -0.0863920 0.1023890 -0.4909742 2.5416603 -0.5264740 0.5635652 0.0694767 2.6348182 61 Sr 2.6348182 0.5635652 -0.0694767 0.1023890 2.6000521 0.0863920 0.5264740 0.4909742 2.5416603 62 Sr 2.6000521 0.0863920 0.1023890 0.4909742 2.5416603 0.5264740 0.5635652 -0.0694767 2.6348182 63 Sr 2.6348182 -0.5635652 0.0694767 -0.1023890 2.6000521 0.0863920 -0.5264740 0.4909742 2.5416603 64 Sr 2.6348182 -0.5635652 -0.0694767 -0.1023890 2.6000521 -0.0863920 0.5264740 -0.4909742 2.5416603 65 Sr 2.6000521 -0.0863920 -0.1023890 -0.4909742 2.5416603 0.5264740 -0.5635652 -0.0694767 2.6348182 66 Sr 2.6348182 0.0694767 -0.5635652 -0.5264740 2.5416603 0.4909742 -0.1023890 0.0863920 2.6000521 67 Sr 2.6348182 0.0694767 0.5635652 -0.5264740 2.5416603 -0.4909742 0.1023890 -0.0863920 2.6000521 68 Sr 2.6000521 0.1023890 0.0863920 0.5635652 2.6348182 -0.0694767 0.4909742 0.5264740 2.5416603 69 Sr 2.6000521 -0.1023890 0.0863920 -0.5635652 2.6348182 0.0694767 0.4909742 -0.5264740 2.5416603 70 Sr 2.5416603 -0.4909742 -0.5264740 -0.0863920 2.6000521 0.1023890 0.0694767 0.5635652 2.6348182 71 Sr 2.5416603 0.4909742 0.5264740 0.0863920 2.6000521 0.1023890 -0.0694767 0.5635652 2.6348182 72 Sr 2.5416603 0.5264740 -0.4909742 -0.0694767 2.6348182 -0.5635652 -0.0863920 -0.1023890 2.6000521 ---------------------------------------------------------------------------- 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: 0.760 Solver_block: 200 / 400 - Time: 0.766 Solver_block: 300 / 400 - Time: 0.778 Solver_block: 400 / 400 - Time: 0.753 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.093 --------------------------------- 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 01:27:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:27:07]------------------------- 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 12.783980540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.783980540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783980540000000 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 0.60913195588072 0.85593269273350 0.11543740887081 74.922 10 As 0.64406730726650 0.10913195588072 0.38456259112919 74.922 11 As 0.89086804411928 0.61543740887081 0.64406730726650 74.922 12 As 0.10913195588072 0.61543740887081 0.35593269273350 74.922 13 As 0.61543740887081 0.64406730726650 0.89086804411928 74.922 14 As 0.38456259112919 0.35593269273350 0.89086804411928 74.922 15 As 0.85593269273350 0.88456259112919 0.39086804411928 74.922 16 As 0.85593269273350 0.11543740887081 0.60913195588072 74.922 17 As 0.14406730726650 0.88456259112919 0.60913195588072 74.922 18 As 0.38988835417794 0.38988835417794 0.38988835417794 74.922 19 As 0.60913195588072 0.14406730726650 0.88456259112919 74.922 20 As 0.64406730726650 0.89086804411928 0.61543740887081 74.922 21 As 0.88456259112919 0.39086804411928 0.85593269273350 74.922 22 As 0.39086804411928 0.85593269273350 0.88456259112919 74.922 23 As 0.88456259112919 0.60913195588072 0.14406730726650 74.922 24 As 0.11543740887081 0.39086804411928 0.14406730726650 74.922 25 As 0.39086804411928 0.14406730726650 0.11543740887081 74.922 26 As 0.38456259112919 0.64406730726650 0.10913195588072 74.922 27 As 0.61543740887081 0.35593269273350 0.10913195588072 74.922 28 As 0.89086804411928 0.38456259112919 0.35593269273350 74.922 29 As 0.10913195588072 0.38456259112919 0.64406730726650 74.922 30 As 0.35593269273350 0.10913195588072 0.61543740887081 74.922 31 As 0.35593269273350 0.89086804411928 0.38456259112919 74.922 32 As 0.14406730726650 0.11543740887081 0.39086804411928 74.922 33 As 0.11011164582206 0.88988835417794 0.11011164582206 74.922 34 As 0.11011164582206 0.11011164582206 0.88988835417794 74.922 35 As 0.88988835417794 0.11011164582206 0.11011164582206 74.922 36 As 0.61011164582206 0.61011164582206 0.38988835417794 74.922 37 As 0.38988835417794 0.61011164582206 0.61011164582206 74.922 38 As 0.61011164582206 0.38988835417794 0.61011164582206 74.922 39 As 0.88988835417794 0.88988835417794 0.88988835417794 74.922 40 As 0.11543740887081 0.60913195588072 0.85593269273350 74.922 41 Sr 0.14712909665341 0.14712909665341 0.14712909665341 87.620 42 Sr 0.35287090334659 0.64712909665341 0.35287090334659 87.620 43 Sr 0.64712909665341 0.35287090334659 0.35287090334659 87.620 44 Sr 0.35287090334659 0.35287090334659 0.64712909665341 87.620 45 Sr 0.14712909665341 0.85287090334659 0.85287090334659 87.620 46 Sr 0.85287090334659 0.85287090334659 0.14712909665341 87.620 47 Sr 0.85287090334659 0.14712909665341 0.85287090334659 87.620 48 Sr 0.64712909665341 0.64712909665341 0.64712909665341 87.620 49 Sr 0.90444727281282 0.86243495028561 0.64712333741327 87.620 50 Sr 0.90444727281282 0.13756504971439 0.35287666258673 87.620 51 Sr 0.86243495028561 0.64712333741327 0.90444727281282 87.620 52 Sr 0.13756504971439 0.64712333741327 0.09555272718718 87.620 53 Sr 0.64712333741327 0.90444727281282 0.86243495028561 87.620 54 Sr 0.35287666258673 0.09555272718718 0.86243495028561 87.620 55 Sr 0.59555272718718 0.85287666258673 0.36243495028561 87.620 56 Sr 0.59555272718718 0.14712333741327 0.63756504971439 87.620 57 Sr 0.40444727281282 0.85287666258673 0.63756504971439 87.620 58 Sr 0.14712333741327 0.63756504971439 0.59555272718718 87.620 59 Sr 0.63756504971439 0.40444727281282 0.85287666258673 87.620 60 Sr 0.63756504971439 0.59555272718718 0.14712333741327 87.620 61 Sr 0.85287666258673 0.36243495028561 0.59555272718718 87.620 62 Sr 0.36243495028561 0.59555272718718 0.85287666258673 87.620 63 Sr 0.85287666258673 0.63756504971439 0.40444727281282 87.620 64 Sr 0.14712333741327 0.36243495028561 0.40444727281282 87.620 65 Sr 0.36243495028561 0.40444727281282 0.14712333741327 87.620 66 Sr 0.35287666258673 0.90444727281282 0.13756504971439 87.620 67 Sr 0.64712333741327 0.09555272718718 0.13756504971439 87.620 68 Sr 0.86243495028561 0.35287666258673 0.09555272718718 87.620 69 Sr 0.13756504971439 0.35287666258673 0.90444727281282 87.620 70 Sr 0.09555272718718 0.13756504971439 0.64712333741327 87.620 71 Sr 0.09555272718718 0.86243495028561 0.35287666258673 87.620 72 Sr 0.40444727281282 0.14712333741327 0.36243495028561 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.783980540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.783980540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783980540000000 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 0.60913195588072 0.85593269273350 0.11543740887081 74.922 > 9 10 As 0.64406730726650 0.10913195588072 0.38456259112919 74.922 > 10 11 As 0.89086804411928 0.61543740887081 0.64406730726650 74.922 > 11 12 As 0.10913195588072 0.61543740887081 0.35593269273350 74.922 > 12 13 As 0.61543740887081 0.64406730726650 0.89086804411928 74.922 > 13 14 As 0.38456259112919 0.35593269273350 0.89086804411928 74.922 > 14 15 As 0.85593269273350 0.88456259112919 0.39086804411928 74.922 > 15 16 As 0.85593269273350 0.11543740887081 0.60913195588072 74.922 > 16 17 As 0.14406730726650 0.88456259112919 0.60913195588072 74.922 > 17 18 As 0.38988835417794 0.38988835417794 0.38988835417794 74.922 > 18 19 As 0.60913195588072 0.14406730726650 0.88456259112919 74.922 > 19 20 As 0.64406730726650 0.89086804411928 0.61543740887081 74.922 > 20 21 As 0.88456259112919 0.39086804411928 0.85593269273350 74.922 > 21 22 As 0.39086804411928 0.85593269273350 0.88456259112919 74.922 > 22 23 As 0.88456259112919 0.60913195588072 0.14406730726650 74.922 > 23 24 As 0.11543740887081 0.39086804411928 0.14406730726650 74.922 > 24 25 As 0.39086804411928 0.14406730726650 0.11543740887081 74.922 > 25 26 As 0.38456259112919 0.64406730726650 0.10913195588072 74.922 > 26 27 As 0.61543740887081 0.35593269273350 0.10913195588072 74.922 > 27 28 As 0.89086804411928 0.38456259112919 0.35593269273350 74.922 > 28 29 As 0.10913195588072 0.38456259112919 0.64406730726650 74.922 > 29 30 As 0.35593269273350 0.10913195588072 0.61543740887081 74.922 > 30 31 As 0.35593269273350 0.89086804411928 0.38456259112919 74.922 > 31 32 As 0.14406730726650 0.11543740887081 0.39086804411928 74.922 > 32 33 As 0.11011164582206 0.88988835417794 0.11011164582206 74.922 > 33 34 As 0.11011164582206 0.11011164582206 0.88988835417794 74.922 > 34 35 As 0.88988835417794 0.11011164582206 0.11011164582206 74.922 > 35 36 As 0.61011164582206 0.61011164582206 0.38988835417794 74.922 > 36 37 As 0.38988835417794 0.61011164582206 0.61011164582206 74.922 > 37 38 As 0.61011164582206 0.38988835417794 0.61011164582206 74.922 > 38 39 As 0.88988835417794 0.88988835417794 0.88988835417794 74.922 > 39 40 As 0.11543740887081 0.60913195588072 0.85593269273350 74.922 > 40 41 Sr 0.14712909665341 0.14712909665341 0.14712909665341 87.620 > 41 42 Sr 0.35287090334659 0.64712909665341 0.35287090334659 87.620 > 42 43 Sr 0.64712909665341 0.35287090334659 0.35287090334659 87.620 > 43 44 Sr 0.35287090334659 0.35287090334659 0.64712909665341 87.620 > 44 45 Sr 0.14712909665341 0.85287090334659 0.85287090334659 87.620 > 45 46 Sr 0.85287090334659 0.85287090334659 0.14712909665341 87.620 > 46 47 Sr 0.85287090334659 0.14712909665341 0.85287090334659 87.620 > 47 48 Sr 0.64712909665341 0.64712909665341 0.64712909665341 87.620 > 48 49 Sr 0.90444727281282 0.86243495028561 0.64712333741327 87.620 > 49 50 Sr 0.90444727281282 0.13756504971439 0.35287666258673 87.620 > 50 51 Sr 0.86243495028561 0.64712333741327 0.90444727281282 87.620 > 51 52 Sr 0.13756504971439 0.64712333741327 0.09555272718718 87.620 > 52 53 Sr 0.64712333741327 0.90444727281282 0.86243495028561 87.620 > 53 54 Sr 0.35287666258673 0.09555272718718 0.86243495028561 87.620 > 54 55 Sr 0.59555272718718 0.85287666258673 0.36243495028561 87.620 > 55 56 Sr 0.59555272718718 0.14712333741327 0.63756504971439 87.620 > 56 57 Sr 0.40444727281282 0.85287666258673 0.63756504971439 87.620 > 57 58 Sr 0.14712333741327 0.63756504971439 0.59555272718718 87.620 > 58 59 Sr 0.63756504971439 0.40444727281282 0.85287666258673 87.620 > 59 60 Sr 0.63756504971439 0.59555272718718 0.14712333741327 87.620 > 60 61 Sr 0.85287666258673 0.36243495028561 0.59555272718718 87.620 > 61 62 Sr 0.36243495028561 0.59555272718718 0.85287666258673 87.620 > 62 63 Sr 0.85287666258673 0.63756504971439 0.40444727281282 87.620 > 63 64 Sr 0.14712333741327 0.36243495028561 0.40444727281282 87.620 > 64 65 Sr 0.36243495028561 0.40444727281282 0.14712333741327 87.620 > 65 66 Sr 0.35287666258673 0.90444727281282 0.13756504971439 87.620 > 66 67 Sr 0.64712333741327 0.09555272718718 0.13756504971439 87.620 > 67 68 Sr 0.86243495028561 0.35287666258673 0.09555272718718 87.620 > 68 69 Sr 0.13756504971439 0.35287666258673 0.90444727281282 87.620 > 69 70 Sr 0.09555272718718 0.13756504971439 0.64712333741327 87.620 > 70 71 Sr 0.09555272718718 0.86243495028561 0.35287666258673 87.620 > 71 72 Sr 0.40444727281282 0.14712333741327 0.36243495028561 87.620 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2923819 0.0000000 0.0000000 0.0000000 9.2923819 0.0000000 0.0000000 0.0000000 9.2923819 -------------------------- Born effective charges -------------------------- 1 Ti 1.7116641 0.0000000 0.0000000 0.0000000 1.7116641 -0.0000000 0.0000000 0.0000000 1.7116641 2 Ti 1.8419064 0.0000000 0.0000000 0.0000000 1.9744808 0.1186357 0.0000000 -0.1186357 1.9744808 3 Ti 1.9744808 0.0000000 -0.1186357 0.0000000 1.8419064 -0.0000000 0.1186357 0.0000000 1.9744808 4 Ti 1.9744808 0.0000000 0.1186357 0.0000000 1.8419064 -0.0000000 -0.1186357 0.0000000 1.9744808 5 Ti 1.9744808 -0.1186357 0.0000000 0.1186357 1.9744808 -0.0000000 0.0000000 0.0000000 1.8419064 6 Ti 1.9744808 0.1186357 0.0000000 -0.1186357 1.9744808 -0.0000000 0.0000000 0.0000000 1.8419064 7 Ti 1.8419064 0.0000000 0.0000000 0.0000000 1.9744808 -0.1186357 0.0000000 0.1186357 1.9744808 8 Ti 1.7116641 0.0000000 0.0000000 0.0000000 1.7116641 -0.0000000 0.0000000 0.0000000 1.7116641 9 As -3.0456898 -0.8154166 -0.7841469 -0.8086839 -3.0497505 -0.7868299 -0.9937832 -0.7887826 -3.1618370 10 As -3.0497505 0.8086839 -0.7868299 0.8154166 -3.0456898 0.7841469 -0.7887826 0.9937832 -3.1618370 11 As -3.0456898 0.7841469 -0.8154166 0.9937832 -3.1618370 0.7887826 -0.8086839 0.7868299 -3.0497505 12 As -3.0456898 -0.7841469 -0.8154166 -0.9937832 -3.1618370 -0.7887826 -0.8086839 -0.7868299 -3.0497505 13 As -3.1618370 0.7887826 0.9937832 0.7868299 -3.0497505 -0.8086839 0.7841469 -0.8154166 -3.0456898 14 As -3.1618370 0.7887826 -0.9937832 0.7868299 -3.0497505 0.8086839 -0.7841469 0.8154166 -3.0456898 15 As -3.0497505 0.7868299 0.8086839 0.7887826 -3.1618370 -0.9937832 0.8154166 -0.7841469 -3.0456898 16 As -3.0497505 -0.7868299 -0.8086839 -0.7887826 -3.1618370 -0.9937832 -0.8154166 -0.7841469 -3.0456898 17 As -3.0497505 -0.7868299 0.8086839 -0.7887826 -3.1618370 0.9937832 0.8154166 0.7841469 -3.0456898 18 As -2.9892591 -0.7247733 -0.6764441 -0.6764441 -2.9892591 -0.7247733 -0.7247733 -0.6764441 -2.9892591 19 As -3.0456898 0.8154166 0.7841469 0.8086839 -3.0497505 -0.7868299 0.9937832 -0.7887826 -3.1618370 20 As -3.0497505 -0.8086839 0.7868299 -0.8154166 -3.0456898 0.7841469 0.7887826 0.9937832 -3.1618370 21 As -3.1618370 -0.9937832 0.7887826 -0.7841469 -3.0456898 0.8154166 0.7868299 0.8086839 -3.0497505 22 As -3.0456898 0.8154166 -0.7841469 0.8086839 -3.0497505 0.7868299 -0.9937832 0.7887826 -3.1618370 23 As -3.1618370 0.9937832 -0.7887826 0.7841469 -3.0456898 0.8154166 -0.7868299 0.8086839 -3.0497505 24 As -3.1618370 0.9937832 0.7887826 0.7841469 -3.0456898 -0.8154166 0.7868299 -0.8086839 -3.0497505 25 As -3.0456898 -0.8154166 0.7841469 -0.8086839 -3.0497505 0.7868299 0.9937832 0.7887826 -3.1618370 26 As -3.1618370 -0.7887826 0.9937832 -0.7868299 -3.0497505 0.8086839 0.7841469 0.8154166 -3.0456898 27 As -3.1618370 -0.7887826 -0.9937832 -0.7868299 -3.0497505 -0.8086839 -0.7841469 -0.8154166 -3.0456898 28 As -3.0456898 -0.7841469 0.8154166 -0.9937832 -3.1618370 0.7887826 0.8086839 0.7868299 -3.0497505 29 As -3.0456898 0.7841469 0.8154166 0.9937832 -3.1618370 -0.7887826 0.8086839 -0.7868299 -3.0497505 30 As -3.0497505 -0.8086839 -0.7868299 -0.8154166 -3.0456898 -0.7841469 -0.7887826 -0.9937832 -3.1618370 31 As -3.0497505 0.8086839 0.7868299 0.8154166 -3.0456898 -0.7841469 0.7887826 -0.9937832 -3.1618370 32 As -3.0497505 0.7868299 -0.8086839 0.7887826 -3.1618370 0.9937832 -0.8154166 0.7841469 -3.0456898 33 As -2.9892591 0.6764441 -0.7247733 0.7247733 -2.9892591 0.6764441 -0.6764441 0.7247733 -2.9892591 34 As -2.9892591 -0.6764441 0.7247733 -0.7247733 -2.9892591 0.6764441 0.6764441 0.7247733 -2.9892591 35 As -2.9892591 0.6764441 0.7247733 0.7247733 -2.9892591 -0.6764441 0.6764441 -0.7247733 -2.9892591 36 As -2.9892591 -0.7247733 0.6764441 -0.6764441 -2.9892591 0.7247733 0.7247733 0.6764441 -2.9892591 37 As -2.9892591 0.7247733 0.6764441 0.6764441 -2.9892591 -0.7247733 0.7247733 -0.6764441 -2.9892591 38 As -2.9892591 0.7247733 -0.6764441 0.6764441 -2.9892591 0.7247733 -0.7247733 0.6764441 -2.9892591 39 As -2.9892591 -0.6764441 -0.7247733 -0.7247733 -2.9892591 -0.6764441 -0.6764441 -0.7247733 -2.9892591 40 As -3.1618370 -0.9937832 -0.7887826 -0.7841469 -3.0456898 -0.8154166 -0.7868299 -0.8086839 -3.0497505 41 Sr 2.5943727 -0.0732933 0.5169896 0.5169896 2.5943727 -0.0732933 -0.0732933 0.5169896 2.5943727 42 Sr 2.5943727 -0.5169896 -0.0732933 0.0732933 2.5943727 -0.5169896 0.5169896 0.0732933 2.5943727 43 Sr 2.5943727 -0.5169896 0.0732933 0.0732933 2.5943727 0.5169896 -0.5169896 -0.0732933 2.5943727 44 Sr 2.5943727 0.5169896 0.0732933 -0.0732933 2.5943727 -0.5169896 -0.5169896 0.0732933 2.5943727 45 Sr 2.5943727 0.0732933 -0.5169896 -0.5169896 2.5943727 -0.0732933 0.0732933 0.5169896 2.5943727 46 Sr 2.5943727 -0.0732933 -0.5169896 0.5169896 2.5943727 0.0732933 0.0732933 -0.5169896 2.5943727 47 Sr 2.5943727 0.0732933 0.5169896 -0.5169896 2.5943727 0.0732933 -0.0732933 -0.5169896 2.5943727 48 Sr 2.5943727 0.5169896 -0.0732933 -0.0732933 2.5943727 0.5169896 0.5169896 -0.0732933 2.5943727 49 Sr 2.5416603 -0.4909742 0.5264740 -0.0863920 2.6000521 -0.1023890 -0.0694767 -0.5635652 2.6348182 50 Sr 2.5416603 0.4909742 -0.5264740 0.0863920 2.6000521 -0.1023890 0.0694767 -0.5635652 2.6348182 51 Sr 2.6000521 -0.1023890 -0.0863920 -0.5635652 2.6348182 -0.0694767 -0.4909742 0.5264740 2.5416603 52 Sr 2.6000521 0.1023890 -0.0863920 0.5635652 2.6348182 0.0694767 -0.4909742 -0.5264740 2.5416603 53 Sr 2.6348182 -0.0694767 -0.5635652 0.5264740 2.5416603 -0.4909742 -0.1023890 -0.0863920 2.6000521 54 Sr 2.6348182 -0.0694767 0.5635652 0.5264740 2.5416603 0.4909742 0.1023890 0.0863920 2.6000521 55 Sr 2.5416603 0.5264740 0.4909742 -0.0694767 2.6348182 0.5635652 0.0863920 0.1023890 2.6000521 56 Sr 2.5416603 -0.5264740 -0.4909742 0.0694767 2.6348182 0.5635652 -0.0863920 0.1023890 2.6000521 57 Sr 2.5416603 -0.5264740 0.4909742 0.0694767 2.6348182 -0.5635652 0.0863920 -0.1023890 2.6000521 58 Sr 2.6348182 0.5635652 0.0694767 0.1023890 2.6000521 -0.0863920 -0.5264740 -0.4909742 2.5416603 59 Sr 2.6000521 0.0863920 -0.1023890 0.4909742 2.5416603 -0.5264740 -0.5635652 0.0694767 2.6348182 60 Sr 2.6000521 -0.0863920 0.1023890 -0.4909742 2.5416603 -0.5264740 0.5635652 0.0694767 2.6348182 61 Sr 2.6348182 0.5635652 -0.0694767 0.1023890 2.6000521 0.0863920 0.5264740 0.4909742 2.5416603 62 Sr 2.6000521 0.0863920 0.1023890 0.4909742 2.5416603 0.5264740 0.5635652 -0.0694767 2.6348182 63 Sr 2.6348182 -0.5635652 0.0694767 -0.1023890 2.6000521 0.0863920 -0.5264740 0.4909742 2.5416603 64 Sr 2.6348182 -0.5635652 -0.0694767 -0.1023890 2.6000521 -0.0863920 0.5264740 -0.4909742 2.5416603 65 Sr 2.6000521 -0.0863920 -0.1023890 -0.4909742 2.5416603 0.5264740 -0.5635652 -0.0694767 2.6348182 66 Sr 2.6348182 0.0694767 -0.5635652 -0.5264740 2.5416603 0.4909742 -0.1023890 0.0863920 2.6000521 67 Sr 2.6348182 0.0694767 0.5635652 -0.5264740 2.5416603 -0.4909742 0.1023890 -0.0863920 2.6000521 68 Sr 2.6000521 0.1023890 0.0863920 0.5635652 2.6348182 -0.0694767 0.4909742 0.5264740 2.5416603 69 Sr 2.6000521 -0.1023890 0.0863920 -0.5635652 2.6348182 0.0694767 0.4909742 -0.5264740 2.5416603 70 Sr 2.5416603 -0.4909742 -0.5264740 -0.0863920 2.6000521 0.1023890 0.0694767 0.5635652 2.6348182 71 Sr 2.5416603 0.4909742 0.5264740 0.0863920 2.6000521 0.1023890 -0.0694767 0.5635652 2.6348182 72 Sr 2.5416603 0.5264740 -0.4909742 -0.0694767 2.6348182 -0.5635652 -0.0863920 -0.1023890 2.6000521 ---------------------------------------------------------------------------- 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:27:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:27:23]------------------------- 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: 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 12.783980540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.783980540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783980540000000 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 0.60913195588072 0.85593269273350 0.11543740887081 74.922 10 As 0.64406730726650 0.10913195588072 0.38456259112919 74.922 11 As 0.89086804411928 0.61543740887081 0.64406730726650 74.922 12 As 0.10913195588072 0.61543740887081 0.35593269273350 74.922 13 As 0.61543740887081 0.64406730726650 0.89086804411928 74.922 14 As 0.38456259112919 0.35593269273350 0.89086804411928 74.922 15 As 0.85593269273350 0.88456259112919 0.39086804411928 74.922 16 As 0.85593269273350 0.11543740887081 0.60913195588072 74.922 17 As 0.14406730726650 0.88456259112919 0.60913195588072 74.922 18 As 0.38988835417794 0.38988835417794 0.38988835417794 74.922 19 As 0.60913195588072 0.14406730726650 0.88456259112919 74.922 20 As 0.64406730726650 0.89086804411928 0.61543740887081 74.922 21 As 0.88456259112919 0.39086804411928 0.85593269273350 74.922 22 As 0.39086804411928 0.85593269273350 0.88456259112919 74.922 23 As 0.88456259112919 0.60913195588072 0.14406730726650 74.922 24 As 0.11543740887081 0.39086804411928 0.14406730726650 74.922 25 As 0.39086804411928 0.14406730726650 0.11543740887081 74.922 26 As 0.38456259112919 0.64406730726650 0.10913195588072 74.922 27 As 0.61543740887081 0.35593269273350 0.10913195588072 74.922 28 As 0.89086804411928 0.38456259112919 0.35593269273350 74.922 29 As 0.10913195588072 0.38456259112919 0.64406730726650 74.922 30 As 0.35593269273350 0.10913195588072 0.61543740887081 74.922 31 As 0.35593269273350 0.89086804411928 0.38456259112919 74.922 32 As 0.14406730726650 0.11543740887081 0.39086804411928 74.922 33 As 0.11011164582206 0.88988835417794 0.11011164582206 74.922 34 As 0.11011164582206 0.11011164582206 0.88988835417794 74.922 35 As 0.88988835417794 0.11011164582206 0.11011164582206 74.922 36 As 0.61011164582206 0.61011164582206 0.38988835417794 74.922 37 As 0.38988835417794 0.61011164582206 0.61011164582206 74.922 38 As 0.61011164582206 0.38988835417794 0.61011164582206 74.922 39 As 0.88988835417794 0.88988835417794 0.88988835417794 74.922 40 As 0.11543740887081 0.60913195588072 0.85593269273350 74.922 41 Sr 0.14712909665341 0.14712909665341 0.14712909665341 87.620 42 Sr 0.35287090334659 0.64712909665341 0.35287090334659 87.620 43 Sr 0.64712909665341 0.35287090334659 0.35287090334659 87.620 44 Sr 0.35287090334659 0.35287090334659 0.64712909665341 87.620 45 Sr 0.14712909665341 0.85287090334659 0.85287090334659 87.620 46 Sr 0.85287090334659 0.85287090334659 0.14712909665341 87.620 47 Sr 0.85287090334659 0.14712909665341 0.85287090334659 87.620 48 Sr 0.64712909665341 0.64712909665341 0.64712909665341 87.620 49 Sr 0.90444727281282 0.86243495028561 0.64712333741327 87.620 50 Sr 0.90444727281282 0.13756504971439 0.35287666258673 87.620 51 Sr 0.86243495028561 0.64712333741327 0.90444727281282 87.620 52 Sr 0.13756504971439 0.64712333741327 0.09555272718718 87.620 53 Sr 0.64712333741327 0.90444727281282 0.86243495028561 87.620 54 Sr 0.35287666258673 0.09555272718718 0.86243495028561 87.620 55 Sr 0.59555272718718 0.85287666258673 0.36243495028561 87.620 56 Sr 0.59555272718718 0.14712333741327 0.63756504971439 87.620 57 Sr 0.40444727281282 0.85287666258673 0.63756504971439 87.620 58 Sr 0.14712333741327 0.63756504971439 0.59555272718718 87.620 59 Sr 0.63756504971439 0.40444727281282 0.85287666258673 87.620 60 Sr 0.63756504971439 0.59555272718718 0.14712333741327 87.620 61 Sr 0.85287666258673 0.36243495028561 0.59555272718718 87.620 62 Sr 0.36243495028561 0.59555272718718 0.85287666258673 87.620 63 Sr 0.85287666258673 0.63756504971439 0.40444727281282 87.620 64 Sr 0.14712333741327 0.36243495028561 0.40444727281282 87.620 65 Sr 0.36243495028561 0.40444727281282 0.14712333741327 87.620 66 Sr 0.35287666258673 0.90444727281282 0.13756504971439 87.620 67 Sr 0.64712333741327 0.09555272718718 0.13756504971439 87.620 68 Sr 0.86243495028561 0.35287666258673 0.09555272718718 87.620 69 Sr 0.13756504971439 0.35287666258673 0.90444727281282 87.620 70 Sr 0.09555272718718 0.13756504971439 0.64712333741327 87.620 71 Sr 0.09555272718718 0.86243495028561 0.35287666258673 87.620 72 Sr 0.40444727281282 0.14712333741327 0.36243495028561 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.783980540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.783980540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783980540000000 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 0.60913195588072 0.85593269273350 0.11543740887081 74.922 > 9 10 As 0.64406730726650 0.10913195588072 0.38456259112919 74.922 > 10 11 As 0.89086804411928 0.61543740887081 0.64406730726650 74.922 > 11 12 As 0.10913195588072 0.61543740887081 0.35593269273350 74.922 > 12 13 As 0.61543740887081 0.64406730726650 0.89086804411928 74.922 > 13 14 As 0.38456259112919 0.35593269273350 0.89086804411928 74.922 > 14 15 As 0.85593269273350 0.88456259112919 0.39086804411928 74.922 > 15 16 As 0.85593269273350 0.11543740887081 0.60913195588072 74.922 > 16 17 As 0.14406730726650 0.88456259112919 0.60913195588072 74.922 > 17 18 As 0.38988835417794 0.38988835417794 0.38988835417794 74.922 > 18 19 As 0.60913195588072 0.14406730726650 0.88456259112919 74.922 > 19 20 As 0.64406730726650 0.89086804411928 0.61543740887081 74.922 > 20 21 As 0.88456259112919 0.39086804411928 0.85593269273350 74.922 > 21 22 As 0.39086804411928 0.85593269273350 0.88456259112919 74.922 > 22 23 As 0.88456259112919 0.60913195588072 0.14406730726650 74.922 > 23 24 As 0.11543740887081 0.39086804411928 0.14406730726650 74.922 > 24 25 As 0.39086804411928 0.14406730726650 0.11543740887081 74.922 > 25 26 As 0.38456259112919 0.64406730726650 0.10913195588072 74.922 > 26 27 As 0.61543740887081 0.35593269273350 0.10913195588072 74.922 > 27 28 As 0.89086804411928 0.38456259112919 0.35593269273350 74.922 > 28 29 As 0.10913195588072 0.38456259112919 0.64406730726650 74.922 > 29 30 As 0.35593269273350 0.10913195588072 0.61543740887081 74.922 > 30 31 As 0.35593269273350 0.89086804411928 0.38456259112919 74.922 > 31 32 As 0.14406730726650 0.11543740887081 0.39086804411928 74.922 > 32 33 As 0.11011164582206 0.88988835417794 0.11011164582206 74.922 > 33 34 As 0.11011164582206 0.11011164582206 0.88988835417794 74.922 > 34 35 As 0.88988835417794 0.11011164582206 0.11011164582206 74.922 > 35 36 As 0.61011164582206 0.61011164582206 0.38988835417794 74.922 > 36 37 As 0.38988835417794 0.61011164582206 0.61011164582206 74.922 > 37 38 As 0.61011164582206 0.38988835417794 0.61011164582206 74.922 > 38 39 As 0.88988835417794 0.88988835417794 0.88988835417794 74.922 > 39 40 As 0.11543740887081 0.60913195588072 0.85593269273350 74.922 > 40 41 Sr 0.14712909665341 0.14712909665341 0.14712909665341 87.620 > 41 42 Sr 0.35287090334659 0.64712909665341 0.35287090334659 87.620 > 42 43 Sr 0.64712909665341 0.35287090334659 0.35287090334659 87.620 > 43 44 Sr 0.35287090334659 0.35287090334659 0.64712909665341 87.620 > 44 45 Sr 0.14712909665341 0.85287090334659 0.85287090334659 87.620 > 45 46 Sr 0.85287090334659 0.85287090334659 0.14712909665341 87.620 > 46 47 Sr 0.85287090334659 0.14712909665341 0.85287090334659 87.620 > 47 48 Sr 0.64712909665341 0.64712909665341 0.64712909665341 87.620 > 48 49 Sr 0.90444727281282 0.86243495028561 0.64712333741327 87.620 > 49 50 Sr 0.90444727281282 0.13756504971439 0.35287666258673 87.620 > 50 51 Sr 0.86243495028561 0.64712333741327 0.90444727281282 87.620 > 51 52 Sr 0.13756504971439 0.64712333741327 0.09555272718718 87.620 > 52 53 Sr 0.64712333741327 0.90444727281282 0.86243495028561 87.620 > 53 54 Sr 0.35287666258673 0.09555272718718 0.86243495028561 87.620 > 54 55 Sr 0.59555272718718 0.85287666258673 0.36243495028561 87.620 > 55 56 Sr 0.59555272718718 0.14712333741327 0.63756504971439 87.620 > 56 57 Sr 0.40444727281282 0.85287666258673 0.63756504971439 87.620 > 57 58 Sr 0.14712333741327 0.63756504971439 0.59555272718718 87.620 > 58 59 Sr 0.63756504971439 0.40444727281282 0.85287666258673 87.620 > 59 60 Sr 0.63756504971439 0.59555272718718 0.14712333741327 87.620 > 60 61 Sr 0.85287666258673 0.36243495028561 0.59555272718718 87.620 > 61 62 Sr 0.36243495028561 0.59555272718718 0.85287666258673 87.620 > 62 63 Sr 0.85287666258673 0.63756504971439 0.40444727281282 87.620 > 63 64 Sr 0.14712333741327 0.36243495028561 0.40444727281282 87.620 > 64 65 Sr 0.36243495028561 0.40444727281282 0.14712333741327 87.620 > 65 66 Sr 0.35287666258673 0.90444727281282 0.13756504971439 87.620 > 66 67 Sr 0.64712333741327 0.09555272718718 0.13756504971439 87.620 > 67 68 Sr 0.86243495028561 0.35287666258673 0.09555272718718 87.620 > 68 69 Sr 0.13756504971439 0.35287666258673 0.90444727281282 87.620 > 69 70 Sr 0.09555272718718 0.13756504971439 0.64712333741327 87.620 > 70 71 Sr 0.09555272718718 0.86243495028561 0.35287666258673 87.620 > 71 72 Sr 0.40444727281282 0.14712333741327 0.36243495028561 87.620 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.2923819 0.0000000 0.0000000 0.0000000 9.2923819 0.0000000 0.0000000 0.0000000 9.2923819 -------------------------- Born effective charges -------------------------- 1 Ti 1.7116641 0.0000000 0.0000000 0.0000000 1.7116641 -0.0000000 0.0000000 0.0000000 1.7116641 2 Ti 1.8419064 0.0000000 0.0000000 0.0000000 1.9744808 0.1186357 0.0000000 -0.1186357 1.9744808 3 Ti 1.9744808 0.0000000 -0.1186357 0.0000000 1.8419064 -0.0000000 0.1186357 0.0000000 1.9744808 4 Ti 1.9744808 0.0000000 0.1186357 0.0000000 1.8419064 -0.0000000 -0.1186357 0.0000000 1.9744808 5 Ti 1.9744808 -0.1186357 0.0000000 0.1186357 1.9744808 -0.0000000 0.0000000 0.0000000 1.8419064 6 Ti 1.9744808 0.1186357 0.0000000 -0.1186357 1.9744808 -0.0000000 0.0000000 0.0000000 1.8419064 7 Ti 1.8419064 0.0000000 0.0000000 0.0000000 1.9744808 -0.1186357 0.0000000 0.1186357 1.9744808 8 Ti 1.7116641 0.0000000 0.0000000 0.0000000 1.7116641 -0.0000000 0.0000000 0.0000000 1.7116641 9 As -3.0456898 -0.8154166 -0.7841469 -0.8086839 -3.0497505 -0.7868299 -0.9937832 -0.7887826 -3.1618370 10 As -3.0497505 0.8086839 -0.7868299 0.8154166 -3.0456898 0.7841469 -0.7887826 0.9937832 -3.1618370 11 As -3.0456898 0.7841469 -0.8154166 0.9937832 -3.1618370 0.7887826 -0.8086839 0.7868299 -3.0497505 12 As -3.0456898 -0.7841469 -0.8154166 -0.9937832 -3.1618370 -0.7887826 -0.8086839 -0.7868299 -3.0497505 13 As -3.1618370 0.7887826 0.9937832 0.7868299 -3.0497505 -0.8086839 0.7841469 -0.8154166 -3.0456898 14 As -3.1618370 0.7887826 -0.9937832 0.7868299 -3.0497505 0.8086839 -0.7841469 0.8154166 -3.0456898 15 As -3.0497505 0.7868299 0.8086839 0.7887826 -3.1618370 -0.9937832 0.8154166 -0.7841469 -3.0456898 16 As -3.0497505 -0.7868299 -0.8086839 -0.7887826 -3.1618370 -0.9937832 -0.8154166 -0.7841469 -3.0456898 17 As -3.0497505 -0.7868299 0.8086839 -0.7887826 -3.1618370 0.9937832 0.8154166 0.7841469 -3.0456898 18 As -2.9892591 -0.7247733 -0.6764441 -0.6764441 -2.9892591 -0.7247733 -0.7247733 -0.6764441 -2.9892591 19 As -3.0456898 0.8154166 0.7841469 0.8086839 -3.0497505 -0.7868299 0.9937832 -0.7887826 -3.1618370 20 As -3.0497505 -0.8086839 0.7868299 -0.8154166 -3.0456898 0.7841469 0.7887826 0.9937832 -3.1618370 21 As -3.1618370 -0.9937832 0.7887826 -0.7841469 -3.0456898 0.8154166 0.7868299 0.8086839 -3.0497505 22 As -3.0456898 0.8154166 -0.7841469 0.8086839 -3.0497505 0.7868299 -0.9937832 0.7887826 -3.1618370 23 As -3.1618370 0.9937832 -0.7887826 0.7841469 -3.0456898 0.8154166 -0.7868299 0.8086839 -3.0497505 24 As -3.1618370 0.9937832 0.7887826 0.7841469 -3.0456898 -0.8154166 0.7868299 -0.8086839 -3.0497505 25 As -3.0456898 -0.8154166 0.7841469 -0.8086839 -3.0497505 0.7868299 0.9937832 0.7887826 -3.1618370 26 As -3.1618370 -0.7887826 0.9937832 -0.7868299 -3.0497505 0.8086839 0.7841469 0.8154166 -3.0456898 27 As -3.1618370 -0.7887826 -0.9937832 -0.7868299 -3.0497505 -0.8086839 -0.7841469 -0.8154166 -3.0456898 28 As -3.0456898 -0.7841469 0.8154166 -0.9937832 -3.1618370 0.7887826 0.8086839 0.7868299 -3.0497505 29 As -3.0456898 0.7841469 0.8154166 0.9937832 -3.1618370 -0.7887826 0.8086839 -0.7868299 -3.0497505 30 As -3.0497505 -0.8086839 -0.7868299 -0.8154166 -3.0456898 -0.7841469 -0.7887826 -0.9937832 -3.1618370 31 As -3.0497505 0.8086839 0.7868299 0.8154166 -3.0456898 -0.7841469 0.7887826 -0.9937832 -3.1618370 32 As -3.0497505 0.7868299 -0.8086839 0.7887826 -3.1618370 0.9937832 -0.8154166 0.7841469 -3.0456898 33 As -2.9892591 0.6764441 -0.7247733 0.7247733 -2.9892591 0.6764441 -0.6764441 0.7247733 -2.9892591 34 As -2.9892591 -0.6764441 0.7247733 -0.7247733 -2.9892591 0.6764441 0.6764441 0.7247733 -2.9892591 35 As -2.9892591 0.6764441 0.7247733 0.7247733 -2.9892591 -0.6764441 0.6764441 -0.7247733 -2.9892591 36 As -2.9892591 -0.7247733 0.6764441 -0.6764441 -2.9892591 0.7247733 0.7247733 0.6764441 -2.9892591 37 As -2.9892591 0.7247733 0.6764441 0.6764441 -2.9892591 -0.7247733 0.7247733 -0.6764441 -2.9892591 38 As -2.9892591 0.7247733 -0.6764441 0.6764441 -2.9892591 0.7247733 -0.7247733 0.6764441 -2.9892591 39 As -2.9892591 -0.6764441 -0.7247733 -0.7247733 -2.9892591 -0.6764441 -0.6764441 -0.7247733 -2.9892591 40 As -3.1618370 -0.9937832 -0.7887826 -0.7841469 -3.0456898 -0.8154166 -0.7868299 -0.8086839 -3.0497505 41 Sr 2.5943727 -0.0732933 0.5169896 0.5169896 2.5943727 -0.0732933 -0.0732933 0.5169896 2.5943727 42 Sr 2.5943727 -0.5169896 -0.0732933 0.0732933 2.5943727 -0.5169896 0.5169896 0.0732933 2.5943727 43 Sr 2.5943727 -0.5169896 0.0732933 0.0732933 2.5943727 0.5169896 -0.5169896 -0.0732933 2.5943727 44 Sr 2.5943727 0.5169896 0.0732933 -0.0732933 2.5943727 -0.5169896 -0.5169896 0.0732933 2.5943727 45 Sr 2.5943727 0.0732933 -0.5169896 -0.5169896 2.5943727 -0.0732933 0.0732933 0.5169896 2.5943727 46 Sr 2.5943727 -0.0732933 -0.5169896 0.5169896 2.5943727 0.0732933 0.0732933 -0.5169896 2.5943727 47 Sr 2.5943727 0.0732933 0.5169896 -0.5169896 2.5943727 0.0732933 -0.0732933 -0.5169896 2.5943727 48 Sr 2.5943727 0.5169896 -0.0732933 -0.0732933 2.5943727 0.5169896 0.5169896 -0.0732933 2.5943727 49 Sr 2.5416603 -0.4909742 0.5264740 -0.0863920 2.6000521 -0.1023890 -0.0694767 -0.5635652 2.6348182 50 Sr 2.5416603 0.4909742 -0.5264740 0.0863920 2.6000521 -0.1023890 0.0694767 -0.5635652 2.6348182 51 Sr 2.6000521 -0.1023890 -0.0863920 -0.5635652 2.6348182 -0.0694767 -0.4909742 0.5264740 2.5416603 52 Sr 2.6000521 0.1023890 -0.0863920 0.5635652 2.6348182 0.0694767 -0.4909742 -0.5264740 2.5416603 53 Sr 2.6348182 -0.0694767 -0.5635652 0.5264740 2.5416603 -0.4909742 -0.1023890 -0.0863920 2.6000521 54 Sr 2.6348182 -0.0694767 0.5635652 0.5264740 2.5416603 0.4909742 0.1023890 0.0863920 2.6000521 55 Sr 2.5416603 0.5264740 0.4909742 -0.0694767 2.6348182 0.5635652 0.0863920 0.1023890 2.6000521 56 Sr 2.5416603 -0.5264740 -0.4909742 0.0694767 2.6348182 0.5635652 -0.0863920 0.1023890 2.6000521 57 Sr 2.5416603 -0.5264740 0.4909742 0.0694767 2.6348182 -0.5635652 0.0863920 -0.1023890 2.6000521 58 Sr 2.6348182 0.5635652 0.0694767 0.1023890 2.6000521 -0.0863920 -0.5264740 -0.4909742 2.5416603 59 Sr 2.6000521 0.0863920 -0.1023890 0.4909742 2.5416603 -0.5264740 -0.5635652 0.0694767 2.6348182 60 Sr 2.6000521 -0.0863920 0.1023890 -0.4909742 2.5416603 -0.5264740 0.5635652 0.0694767 2.6348182 61 Sr 2.6348182 0.5635652 -0.0694767 0.1023890 2.6000521 0.0863920 0.5264740 0.4909742 2.5416603 62 Sr 2.6000521 0.0863920 0.1023890 0.4909742 2.5416603 0.5264740 0.5635652 -0.0694767 2.6348182 63 Sr 2.6348182 -0.5635652 0.0694767 -0.1023890 2.6000521 0.0863920 -0.5264740 0.4909742 2.5416603 64 Sr 2.6348182 -0.5635652 -0.0694767 -0.1023890 2.6000521 -0.0863920 0.5264740 -0.4909742 2.5416603 65 Sr 2.6000521 -0.0863920 -0.1023890 -0.4909742 2.5416603 0.5264740 -0.5635652 -0.0694767 2.6348182 66 Sr 2.6348182 0.0694767 -0.5635652 -0.5264740 2.5416603 0.4909742 -0.1023890 0.0863920 2.6000521 67 Sr 2.6348182 0.0694767 0.5635652 -0.5264740 2.5416603 -0.4909742 0.1023890 -0.0863920 2.6000521 68 Sr 2.6000521 0.1023890 0.0863920 0.5635652 2.6348182 -0.0694767 0.4909742 0.5264740 2.5416603 69 Sr 2.6000521 -0.1023890 0.0863920 -0.5635652 2.6348182 0.0694767 0.4909742 -0.5264740 2.5416603 70 Sr 2.5416603 -0.4909742 -0.5264740 -0.0863920 2.6000521 0.1023890 0.0694767 0.5635652 2.6348182 71 Sr 2.5416603 0.4909742 0.5264740 0.0863920 2.6000521 0.1023890 -0.0694767 0.5635652 2.6348182 72 Sr 2.5416603 0.5264740 -0.4909742 -0.0694767 2.6348182 -0.5635652 -0.0863920 -0.1023890 2.6000521 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (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: 0.32, Number of G-points: 305, Lambda: 0.10 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-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 1.287 ( -0.000 -0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.287 ( -0.000 0.000 0.000) 0.000 1.324 ( -0.000 0.000 0.000) 0.000 1.324 ( -0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.500 ( -0.000 -0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.562 ( -0.000 -0.000 0.000) 0.000 1.562 ( -0.000 -0.000 0.000) 0.000 1.562 ( 0.000 -0.000 0.000) 0.000 1.890 ( -0.000 0.000 0.000) 0.000 1.890 ( -0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.920 ( -0.000 -0.000 0.000) 0.000 1.920 ( -0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 -0.000 0.000) 0.000 2.044 ( 0.000 -0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 -0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.210 ( -0.000 -0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 -0.000 0.000) 0.000 2.215 ( -0.000 0.000 0.000) 0.000 2.215 ( -0.000 -0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 -0.000 0.000) 0.000 2.329 ( -0.000 -0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.329 ( -0.000 -0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.374 ( -0.000 -0.000 0.000) 0.000 2.452 ( -0.000 -0.000 0.000) 0.000 2.452 ( -0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.453 ( -0.000 0.000 0.000) 0.000 2.453 ( -0.000 -0.000 0.000) 0.000 2.475 ( 0.000 -0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.514 ( -0.000 -0.000 0.000) 0.000 2.514 ( -0.000 0.000 0.000) 0.000 2.553 ( -0.000 -0.000 0.000) 0.000 2.553 ( -0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.626 ( 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 2.662 ( 0.000 0.000 0.000) 0.000 2.680 ( -0.000 -0.000 0.000) 0.000 2.680 ( -0.000 -0.000 0.000) 0.000 2.680 ( -0.000 0.000 0.000) 0.000 2.816 ( -0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.816 ( -0.000 0.000 0.000) 0.000 2.903 ( -0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 3.009 ( -0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.009 ( -0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.105 ( -0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.217 ( -0.000 0.000 0.000) 0.000 3.217 ( -0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.274 ( -0.000 0.000 0.000) 0.000 3.274 ( -0.000 -0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.400 ( -0.000 -0.000 0.000) 0.000 3.400 ( -0.000 -0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.445 ( -0.000 -0.000 0.000) 0.000 3.445 ( -0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.525 ( -0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 -0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 -0.000 0.000) 0.000 3.661 ( -0.000 -0.000 0.000) 0.000 3.697 ( 0.000 -0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 -0.000 0.000) 0.000 3.783 ( -0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.832 ( -0.000 -0.000 0.000) 0.000 3.832 ( -0.000 -0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 -0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 -0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 -0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 -0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.038 ( -0.000 -0.000 0.000) 0.000 4.065 ( -0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.112 ( -0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 -0.000 0.000) 0.000 4.213 ( 0.000 -0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.286 ( -0.000 -0.000 0.000) 0.000 4.341 ( -0.000 -0.000 0.000) 0.000 4.341 ( -0.000 -0.000 0.000) 0.000 4.341 ( -0.000 -0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.442 ( -0.000 -0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 -0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.468 ( -0.000 -0.000 0.000) 0.000 4.468 ( -0.000 -0.000 0.000) 0.000 4.569 ( 0.000 -0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.614 ( -0.000 -0.000 0.000) 0.000 6.682 ( 0.000 0.000 0.000) 0.000 6.760 ( -0.000 -0.000 0.000) 0.000 6.760 ( 0.000 0.000 0.000) 0.000 6.773 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 6.801 ( -0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 6.802 ( 0.000 -0.000 0.000) 0.000 9.422 ( 0.000 0.000 0.000) 0.000 9.422 ( 0.000 0.000 0.000) 0.000 9.422 ( -0.000 -0.000 0.000) 0.000 9.507 ( 0.000 0.000 0.000) 0.000 9.507 ( 0.000 -0.000 0.000) 0.000 9.507 ( 0.000 0.000 0.000) 0.000 9.548 ( 0.000 0.000 0.000) 0.000 9.548 ( 0.000 0.000 0.000) 0.000 9.548 ( -0.000 -0.000 0.000) 0.000 9.569 ( -0.000 -0.000 0.000) 0.000 9.569 ( 0.000 -0.000 0.000) 0.000 9.592 ( 0.000 0.000 0.000) 0.000 9.592 ( 0.000 0.000 0.000) 0.000 9.592 ( -0.000 0.000 0.000) 0.000 9.634 ( 0.000 -0.000 0.000) 0.000 9.634 ( 0.000 0.000 0.000) 0.000 9.634 ( 0.000 0.000 0.000) 0.000 9.641 ( 0.000 0.000 0.000) 0.000 9.642 ( 0.000 -0.000 0.000) 0.000 9.642 ( -0.000 -0.000 0.000) 0.000 9.642 ( 0.000 0.000 0.000) 0.000 9.817 ( 0.000 -0.000 0.000) 0.000 9.817 ( 0.000 0.000 0.000) 0.000 9.817 ( 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 21.449 0.000 0.000) 21.449 0.432 ( 21.449 0.000 0.000) 21.449 0.852 ( 42.486 0.000 0.000) 42.486 1.143 ( -13.052 0.000 0.000) 13.052 1.143 ( -13.052 0.000 0.000) 13.052 1.399 ( 9.997 0.000 0.000) 9.997 1.399 ( 6.804 0.000 0.000) 6.804 1.399 ( 6.804 0.000 0.000) 6.804 1.466 ( 12.657 0.000 0.000) 12.657 1.521 ( 4.878 0.000 0.000) 4.878 1.521 ( 4.878 0.000 0.000) 4.878 1.556 ( 5.770 0.000 0.000) 5.770 1.609 ( 4.456 0.000 0.000) 4.456 1.650 ( 3.109 0.000 0.000) 3.109 1.650 ( 3.109 0.000 0.000) 3.109 1.813 ( -6.617 0.000 0.000) 6.617 1.815 ( -6.068 0.000 0.000) 6.068 1.815 ( -6.068 0.000 0.000) 6.068 1.850 ( -6.411 0.000 0.000) 6.411 1.895 ( -2.981 0.000 0.000) 2.981 1.924 ( -2.461 0.000 0.000) 2.461 1.924 ( -2.461 0.000 0.000) 2.461 1.959 ( -0.597 0.000 0.000) 0.597 2.040 ( -3.092 0.000 0.000) 3.092 2.056 ( -6.937 0.000 0.000) 6.937 2.060 ( 0.439 0.000 0.000) 0.439 2.060 ( 0.439 0.000 0.000) 0.439 2.092 ( -3.384 0.000 0.000) 3.384 2.092 ( -3.384 0.000 0.000) 3.384 2.105 ( 0.132 0.000 0.000) 0.132 2.146 ( -0.619 0.000 0.000) 0.619 2.151 ( 0.250 0.000 0.000) 0.250 2.161 ( -2.508 0.000 0.000) 2.508 2.161 ( -2.508 0.000 0.000) 2.508 2.222 ( -0.934 0.000 0.000) 0.934 2.222 ( -0.934 0.000 0.000) 0.934 2.227 ( -4.024 0.000 0.000) 4.024 2.273 ( -6.147 0.000 0.000) 6.147 2.285 ( 2.074 0.000 0.000) 2.074 2.293 ( -2.627 0.000 0.000) 2.627 2.293 ( -2.627 0.000 0.000) 2.627 2.323 ( -1.959 0.000 0.000) 1.959 2.334 ( 2.185 0.000 0.000) 2.185 2.358 ( -6.409 0.000 0.000) 6.409 2.364 ( 0.675 0.000 0.000) 0.675 2.364 ( 0.675 0.000 0.000) 0.675 2.405 ( 0.726 0.000 0.000) 0.726 2.413 ( -1.744 0.000 0.000) 1.744 2.446 ( -1.105 0.000 0.000) 1.105 2.446 ( -1.105 0.000 0.000) 1.105 2.465 ( 0.376 0.000 0.000) 0.376 2.477 ( -4.550 0.000 0.000) 4.550 2.492 ( -2.170 0.000 0.000) 2.170 2.492 ( -2.170 0.000 0.000) 2.170 2.508 ( -3.833 0.000 0.000) 3.833 2.524 ( 2.015 0.000 0.000) 2.015 2.585 ( 1.973 0.000 0.000) 1.973 2.585 ( 1.973 0.000 0.000) 1.973 2.594 ( -4.619 0.000 0.000) 4.619 2.602 ( -1.958 0.000 0.000) 1.958 2.648 ( 3.173 0.000 0.000) 3.173 2.648 ( 3.173 0.000 0.000) 3.173 2.649 ( 0.142 0.000 0.000) 0.142 2.659 ( -2.843 0.000 0.000) 2.843 2.714 ( 1.895 0.000 0.000) 1.895 2.714 ( 1.895 0.000 0.000) 1.895 2.729 ( 1.480 0.000 0.000) 1.480 2.791 ( 2.087 0.000 0.000) 2.087 2.825 ( -0.215 0.000 0.000) 0.215 2.860 ( 3.804 0.000 0.000) 3.804 2.860 ( 3.804 0.000 0.000) 3.804 2.922 ( 1.535 0.000 0.000) 1.535 2.932 ( 1.037 0.000 0.000) 1.037 2.943 ( 2.553 0.000 0.000) 2.553 2.943 ( 2.553 0.000 0.000) 2.553 2.978 ( -2.835 0.000 0.000) 2.835 3.012 ( 0.606 0.000 0.000) 0.606 3.012 ( 0.606 0.000 0.000) 0.606 3.126 ( 1.640 0.000 0.000) 1.640 3.126 ( 1.640 0.000 0.000) 1.640 3.143 ( 0.793 0.000 0.000) 0.793 3.151 ( 0.120 0.000 0.000) 0.120 3.214 ( 4.286 0.000 0.000) 4.286 3.218 ( -0.276 0.000 0.000) 0.276 3.218 ( -0.276 0.000 0.000) 0.276 3.252 ( -1.560 0.000 0.000) 1.560 3.290 ( 0.657 0.000 0.000) 0.657 3.328 ( 1.314 0.000 0.000) 1.314 3.329 ( 0.022 0.000 0.000) 0.022 3.343 ( 0.755 0.000 0.000) 0.755 3.343 ( 0.755 0.000 0.000) 0.755 3.400 ( -0.915 0.000 0.000) 0.915 3.400 ( -0.915 0.000 0.000) 0.915 3.408 ( 0.149 0.000 0.000) 0.149 3.412 ( -2.687 0.000 0.000) 2.687 3.443 ( 0.558 0.000 0.000) 0.558 3.443 ( 0.558 0.000 0.000) 0.558 3.445 ( 1.633 0.000 0.000) 1.633 3.452 ( 1.379 0.000 0.000) 1.379 3.492 ( 5.937 0.000 0.000) 5.937 3.531 ( -1.507 0.000 0.000) 1.507 3.535 ( -1.334 0.000 0.000) 1.334 3.536 ( -2.111 0.000 0.000) 2.111 3.536 ( -2.111 0.000 0.000) 2.111 3.556 ( 2.080 0.000 0.000) 2.080 3.564 ( -4.527 0.000 0.000) 4.527 3.564 ( -4.527 0.000 0.000) 4.527 3.565 ( 2.157 0.000 0.000) 2.157 3.605 ( -0.279 0.000 0.000) 0.279 3.624 ( -1.115 0.000 0.000) 1.115 3.624 ( -1.115 0.000 0.000) 1.115 3.650 ( 1.790 0.000 0.000) 1.790 3.658 ( -3.739 0.000 0.000) 3.739 3.660 ( -3.182 0.000 0.000) 3.182 3.660 ( -3.182 0.000 0.000) 3.182 3.700 ( -0.375 0.000 0.000) 0.375 3.709 ( -3.681 0.000 0.000) 3.681 3.742 ( -2.171 0.000 0.000) 2.171 3.772 ( -1.068 0.000 0.000) 1.068 3.772 ( -1.068 0.000 0.000) 1.068 3.773 ( -0.359 0.000 0.000) 0.359 3.797 ( 0.877 0.000 0.000) 0.877 3.797 ( 0.877 0.000 0.000) 0.877 3.819 ( 2.648 0.000 0.000) 2.648 3.834 ( -0.596 0.000 0.000) 0.596 3.840 ( 0.686 0.000 0.000) 0.686 3.840 ( 0.686 0.000 0.000) 0.686 3.859 ( 1.519 0.000 0.000) 1.519 3.903 ( 2.466 0.000 0.000) 2.466 3.903 ( 2.466 0.000 0.000) 2.466 3.909 ( -1.712 0.000 0.000) 1.712 3.925 ( 2.355 0.000 0.000) 2.355 3.925 ( 2.355 0.000 0.000) 2.355 3.939 ( -1.719 0.000 0.000) 1.719 3.946 ( 0.428 0.000 0.000) 0.428 3.960 ( -1.230 0.000 0.000) 1.230 3.979 ( -0.666 0.000 0.000) 0.666 3.979 ( -0.666 0.000 0.000) 0.666 3.984 ( 0.508 0.000 0.000) 0.508 4.003 ( 0.487 0.000 0.000) 0.487 4.008 ( -0.350 0.000 0.000) 0.350 4.011 ( -0.148 0.000 0.000) 0.148 4.016 ( -0.284 0.000 0.000) 0.284 4.016 ( -0.284 0.000 0.000) 0.284 4.033 ( -2.687 0.000 0.000) 2.687 4.040 ( 0.043 0.000 0.000) 0.043 4.055 ( -0.615 0.000 0.000) 0.615 4.055 ( -0.615 0.000 0.000) 0.615 4.067 ( -2.799 0.000 0.000) 2.799 4.073 ( 0.059 0.000 0.000) 0.059 4.092 ( 1.003 0.000 0.000) 1.003 4.092 ( 1.003 0.000 0.000) 1.003 4.110 ( 0.944 0.000 0.000) 0.944 4.110 ( 0.944 0.000 0.000) 0.944 4.111 ( 0.638 0.000 0.000) 0.638 4.135 ( 0.132 0.000 0.000) 0.132 4.177 ( 2.302 0.000 0.000) 2.302 4.196 ( 2.601 0.000 0.000) 2.601 4.204 ( 1.806 0.000 0.000) 1.806 4.204 ( 1.806 0.000 0.000) 1.806 4.214 ( 1.013 0.000 0.000) 1.013 4.227 ( 1.813 0.000 0.000) 1.813 4.275 ( -0.873 0.000 0.000) 0.873 4.285 ( -1.898 0.000 0.000) 1.898 4.285 ( -1.898 0.000 0.000) 1.898 4.324 ( -1.079 0.000 0.000) 1.079 4.345 ( -3.129 0.000 0.000) 3.129 4.345 ( -3.129 0.000 0.000) 3.129 4.362 ( 2.220 0.000 0.000) 2.220 4.362 ( 2.220 0.000 0.000) 2.220 4.369 ( -1.046 0.000 0.000) 1.046 4.378 ( 0.271 0.000 0.000) 0.271 4.454 ( -1.256 0.000 0.000) 1.256 4.469 ( 0.002 0.000 0.000) 0.002 4.469 ( 0.002 0.000 0.000) 0.002 4.491 ( -3.880 0.000 0.000) 3.880 4.492 ( 1.775 0.000 0.000) 1.775 4.492 ( 1.775 0.000 0.000) 1.775 4.501 ( 3.522 0.000 0.000) 3.522 4.554 ( -1.240 0.000 0.000) 1.240 4.554 ( -1.240 0.000 0.000) 1.240 4.565 ( 2.787 0.000 0.000) 2.787 4.726 ( 9.765 0.000 0.000) 9.765 5.173 ( -8.785 0.000 0.000) 8.785 6.709 ( 2.306 0.000 0.000) 2.306 6.759 ( -0.166 0.000 0.000) 0.166 6.763 ( 0.332 0.000 0.000) 0.332 6.775 ( 0.200 0.000 0.000) 0.200 6.797 ( -0.485 0.000 0.000) 0.485 6.797 ( -0.435 0.000 0.000) 0.435 6.802 ( 0.059 0.000 0.000) 0.059 6.802 ( 0.059 0.000 0.000) 0.059 9.434 ( 1.067 0.000 0.000) 1.067 9.434 ( 1.067 0.000 0.000) 1.067 9.489 ( 1.445 0.000 0.000) 1.445 9.517 ( 0.837 0.000 0.000) 0.837 9.517 ( 0.837 0.000 0.000) 0.837 9.521 ( 1.289 0.000 0.000) 1.289 9.531 ( -1.239 0.000 0.000) 1.239 9.531 ( -1.239 0.000 0.000) 1.239 9.557 ( -1.204 0.000 0.000) 1.204 9.568 ( -0.150 0.000 0.000) 0.150 9.579 ( -1.321 0.000 0.000) 1.321 9.579 ( -1.321 0.000 0.000) 1.321 9.591 ( 0.084 0.000 0.000) 0.084 9.598 ( 0.798 0.000 0.000) 0.798 9.618 ( -1.336 0.000 0.000) 1.336 9.625 ( -0.018 0.000 0.000) 0.018 9.625 ( -0.018 0.000 0.000) 0.018 9.646 ( -0.408 0.000 0.000) 0.408 9.673 ( 1.977 0.000 0.000) 1.977 9.673 ( 1.977 0.000 0.000) 1.977 9.801 ( -1.436 0.000 0.000) 1.436 9.801 ( -1.436 0.000 0.000) 1.436 9.817 ( 0.084 0.000 0.000) 0.084 9.834 ( -0.559 0.000 0.000) 0.559 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.841 ( -0.000 0.000 0.000) 0.000 0.841 ( -0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.580 ( -6.628 0.000 0.000) 6.628 1.580 ( 6.628 0.000 0.000) 6.628 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.615 ( -12.429 0.000 0.000) 12.429 1.615 ( 12.429 0.000 0.000) 12.429 1.642 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.705 ( -5.648 0.000 0.000) 5.648 1.705 ( 5.648 0.000 0.000) 5.648 1.801 ( -11.596 0.000 0.000) 11.596 1.801 ( 11.596 0.000 0.000) 11.596 1.831 ( -6.859 0.000 0.000) 6.859 1.831 ( 6.859 0.000 0.000) 6.859 1.955 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.979 ( -0.000 0.000 0.000) 0.000 1.979 ( -0.000 0.000 0.000) 0.000 1.991 ( -0.584 0.000 0.000) 0.584 1.991 ( 0.584 0.000 0.000) 0.584 2.092 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.137 ( -1.293 0.000 0.000) 1.293 2.137 ( 1.293 0.000 0.000) 1.293 2.175 ( -2.712 0.000 0.000) 2.712 2.175 ( 2.712 0.000 0.000) 2.712 2.200 ( 0.000 0.000 0.000) 0.000 2.200 ( 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 2.306 ( -0.984 0.000 0.000) 0.984 2.306 ( 0.984 0.000 0.000) 0.984 2.351 ( -1.090 0.000 0.000) 1.090 2.351 ( 1.090 0.000 0.000) 1.090 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.405 ( -1.667 0.000 0.000) 1.667 2.405 ( 1.667 0.000 0.000) 1.667 2.421 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.454 ( -0.105 0.000 0.000) 0.105 2.454 ( 0.105 0.000 0.000) 0.105 2.467 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.519 ( -1.796 0.000 0.000) 1.796 2.519 ( 1.796 0.000 0.000) 1.796 2.578 ( -1.351 0.000 0.000) 1.351 2.578 ( 1.351 0.000 0.000) 1.351 2.612 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.622 ( -0.316 0.000 0.000) 0.316 2.622 ( 0.316 0.000 0.000) 0.316 2.682 ( -0.000 0.000 0.000) 0.000 2.682 ( -0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.798 ( -3.082 0.000 0.000) 3.082 2.798 ( 3.082 0.000 0.000) 3.082 2.889 ( -5.089 0.000 0.000) 5.089 2.889 ( 5.089 0.000 0.000) 5.089 2.907 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.946 ( -0.500 0.000 0.000) 0.500 2.946 ( 0.500 0.000 0.000) 0.500 2.969 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.167 ( -0.011 0.000 0.000) 0.011 3.167 ( 0.011 0.000 0.000) 0.011 3.209 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.227 ( -1.388 0.000 0.000) 1.388 3.227 ( 1.388 0.000 0.000) 1.388 3.310 ( -2.501 0.000 0.000) 2.501 3.310 ( 2.501 0.000 0.000) 2.501 3.352 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.373 ( -3.675 0.000 0.000) 3.675 3.373 ( 3.675 0.000 0.000) 3.675 3.381 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.452 ( -2.921 0.000 0.000) 2.921 3.452 ( 2.921 0.000 0.000) 2.921 3.472 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.475 ( -0.813 0.000 0.000) 0.813 3.475 ( 0.813 0.000 0.000) 0.813 3.476 ( -0.000 0.000 0.000) 0.000 3.476 ( -0.000 0.000 0.000) 0.000 3.512 ( -0.008 0.000 0.000) 0.008 3.512 ( 0.008 0.000 0.000) 0.008 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.577 ( -3.854 0.000 0.000) 3.854 3.577 ( 3.854 0.000 0.000) 3.854 3.588 ( -0.611 0.000 0.000) 0.611 3.588 ( 0.611 0.000 0.000) 0.611 3.589 ( -0.000 0.000 0.000) 0.000 3.589 ( -0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.686 ( -0.909 0.000 0.000) 0.909 3.686 ( 0.909 0.000 0.000) 0.909 3.721 ( -3.366 0.000 0.000) 3.366 3.721 ( 3.366 0.000 0.000) 3.366 3.755 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.831 ( -4.123 0.000 0.000) 4.123 3.831 ( 4.123 0.000 0.000) 4.123 3.855 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.867 ( -3.492 0.000 0.000) 3.492 3.867 ( 3.492 0.000 0.000) 3.492 3.903 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 3.909 ( -0.822 0.000 0.000) 0.822 3.909 ( 0.822 0.000 0.000) 0.822 3.945 ( -0.061 0.000 0.000) 0.061 3.945 ( 0.061 0.000 0.000) 0.061 3.954 ( -1.246 0.000 0.000) 1.246 3.954 ( 1.246 0.000 0.000) 1.246 3.971 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.985 ( -0.000 0.000 0.000) 0.000 3.985 ( -0.000 0.000 0.000) 0.000 3.998 ( -0.136 0.000 0.000) 0.136 3.998 ( 0.136 0.000 0.000) 0.136 4.042 ( -0.959 0.000 0.000) 0.959 4.042 ( 0.959 0.000 0.000) 0.959 4.058 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.063 ( -1.042 0.000 0.000) 1.042 4.063 ( 1.042 0.000 0.000) 1.042 4.095 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.129 ( -0.804 0.000 0.000) 0.804 4.129 ( 0.804 0.000 0.000) 0.804 4.131 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.224 ( -0.341 0.000 0.000) 0.341 4.224 ( 0.341 0.000 0.000) 0.341 4.228 ( -2.824 0.000 0.000) 2.824 4.228 ( 2.824 0.000 0.000) 2.824 4.243 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.282 ( -3.167 0.000 0.000) 3.167 4.282 ( 3.167 0.000 0.000) 3.167 4.379 ( -0.980 0.000 0.000) 0.980 4.379 ( 0.980 0.000 0.000) 0.980 4.424 ( -0.000 0.000 0.000) 0.000 4.424 ( -0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.440 ( -0.875 0.000 0.000) 0.875 4.440 ( 0.875 0.000 0.000) 0.875 4.523 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.531 ( -0.000 0.000 0.000) 0.000 4.531 ( -0.000 0.000 0.000) 0.000 4.565 ( -2.236 0.000 0.000) 2.236 4.565 ( 2.236 0.000 0.000) 2.236 4.956 ( -12.479 0.000 0.000) 12.479 4.956 ( 12.479 0.000 0.000) 12.479 6.748 ( -1.189 0.000 0.000) 1.189 6.748 ( 1.189 0.000 0.000) 1.189 6.774 ( -0.708 0.000 0.000) 0.708 6.774 ( 0.708 0.000 0.000) 0.708 6.788 ( -0.216 0.000 0.000) 0.216 6.788 ( 0.216 0.000 0.000) 0.216 6.802 ( 0.000 0.000 0.000) 0.000 6.802 ( 0.000 0.000 0.000) 0.000 9.450 ( 0.000 0.000 0.000) 0.000 9.450 ( 0.000 0.000 0.000) 0.000 9.508 ( 0.000 0.000 0.000) 0.000 9.508 ( 0.000 0.000 0.000) 0.000 9.524 ( -1.899 0.000 0.000) 1.899 9.524 ( 1.899 0.000 0.000) 1.899 9.542 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 9.551 ( -1.466 0.000 0.000) 1.466 9.551 ( 1.466 0.000 0.000) 1.466 9.553 ( -0.000 0.000 0.000) 0.000 9.553 ( -0.000 0.000 0.000) 0.000 9.596 ( -0.844 0.000 0.000) 0.844 9.596 ( 0.844 0.000 0.000) 0.844 9.626 ( 0.000 0.000 0.000) 0.000 9.626 ( 0.000 0.000 0.000) 0.000 9.627 ( -1.479 0.000 0.000) 1.479 9.627 ( 1.479 0.000 0.000) 1.479 9.700 ( 0.000 0.000 0.000) 0.000 9.700 ( 0.000 0.000 0.000) 0.000 9.779 ( 0.000 0.000 0.000) 0.000 9.779 ( 0.000 0.000 0.000) 0.000 9.823 ( -0.496 0.000 0.000) 0.496 9.823 ( 0.496 0.000 0.000) 0.496 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 15.293 15.293 0.000) 21.628 0.718 ( 17.543 17.543 0.000) 24.810 1.125 ( 26.996 26.996 0.000) 38.178 1.214 ( -1.836 -1.836 0.000) 2.596 1.233 ( -1.626 -1.626 0.000) 2.299 1.283 ( -1.368 -1.368 0.000) 1.934 1.311 ( 1.859 1.859 0.000) 2.629 1.453 ( 5.061 5.061 0.000) 7.157 1.526 ( 3.220 3.220 0.000) 4.554 1.554 ( 7.893 7.893 0.000) 11.162 1.590 ( 7.088 7.088 0.000) 10.024 1.640 ( -7.060 -7.060 0.000) 9.985 1.651 ( 5.590 5.590 0.000) 7.906 1.652 ( 1.190 1.190 0.000) 1.683 1.693 ( 2.170 2.170 0.000) 3.069 1.730 ( 0.829 0.829 0.000) 1.172 1.757 ( -3.643 -3.643 0.000) 5.152 1.824 ( -1.874 -1.874 0.000) 2.651 1.855 ( -0.300 -0.300 0.000) 0.424 1.862 ( -1.475 -1.475 0.000) 2.086 1.900 ( -2.297 -2.297 0.000) 3.249 1.936 ( -0.420 -0.420 0.000) 0.594 1.946 ( -0.953 -0.953 0.000) 1.347 1.993 ( -5.185 -5.185 0.000) 7.333 2.010 ( -2.439 -2.439 0.000) 3.450 2.019 ( -2.507 -2.507 0.000) 3.545 2.048 ( -2.668 -2.668 0.000) 3.774 2.070 ( -1.905 -1.905 0.000) 2.694 2.075 ( -1.504 -1.504 0.000) 2.127 2.127 ( -0.474 -0.474 0.000) 0.670 2.134 ( -1.102 -1.102 0.000) 1.558 2.149 ( -1.337 -1.337 0.000) 1.891 2.153 ( 0.737 0.737 0.000) 1.043 2.169 ( -0.165 -0.165 0.000) 0.234 2.197 ( -0.602 -0.602 0.000) 0.851 2.215 ( -3.596 -3.596 0.000) 5.085 2.216 ( -3.748 -3.748 0.000) 5.301 2.234 ( -0.428 -0.428 0.000) 0.606 2.253 ( 0.333 0.333 0.000) 0.471 2.272 ( -3.508 -3.508 0.000) 4.961 2.294 ( 0.077 0.077 0.000) 0.108 2.297 ( -1.183 -1.183 0.000) 1.673 2.312 ( -2.878 -2.878 0.000) 4.071 2.340 ( 0.165 0.165 0.000) 0.234 2.380 ( -1.127 -1.127 0.000) 1.594 2.382 ( 2.174 2.174 0.000) 3.074 2.416 ( -2.072 -2.072 0.000) 2.930 2.420 ( -0.788 -0.788 0.000) 1.114 2.423 ( -2.478 -2.478 0.000) 3.504 2.436 ( 1.120 1.120 0.000) 1.584 2.460 ( -1.755 -1.755 0.000) 2.482 2.461 ( -2.045 -2.045 0.000) 2.892 2.474 ( -0.523 -0.523 0.000) 0.740 2.508 ( -4.493 -4.493 0.000) 6.354 2.510 ( -0.689 -0.689 0.000) 0.975 2.520 ( -0.226 -0.226 0.000) 0.319 2.534 ( 0.537 0.537 0.000) 0.760 2.544 ( -2.792 -2.792 0.000) 3.949 2.572 ( -0.317 -0.317 0.000) 0.448 2.575 ( 0.437 0.437 0.000) 0.618 2.657 ( 0.834 0.834 0.000) 1.179 2.673 ( 2.589 2.589 0.000) 3.662 2.678 ( -0.678 -0.678 0.000) 0.959 2.690 ( -4.357 -4.357 0.000) 6.161 2.690 ( -0.305 -0.305 0.000) 0.431 2.708 ( 1.933 1.933 0.000) 2.734 2.765 ( 0.084 0.084 0.000) 0.119 2.771 ( 1.225 1.225 0.000) 1.733 2.821 ( 0.385 0.385 0.000) 0.545 2.832 ( 2.149 2.149 0.000) 3.039 2.877 ( 0.301 0.301 0.000) 0.426 2.881 ( 1.254 1.254 0.000) 1.774 2.927 ( -0.689 -0.689 0.000) 0.974 2.954 ( 0.455 0.455 0.000) 0.644 2.974 ( 2.154 2.154 0.000) 3.046 2.980 ( 1.969 1.969 0.000) 2.784 3.001 ( -1.368 -1.368 0.000) 1.935 3.038 ( 1.714 1.714 0.000) 2.424 3.048 ( 3.768 3.768 0.000) 5.329 3.120 ( 0.393 0.393 0.000) 0.556 3.171 ( 0.958 0.958 0.000) 1.355 3.182 ( -2.669 -2.669 0.000) 3.775 3.193 ( -0.537 -0.537 0.000) 0.759 3.216 ( 2.026 2.026 0.000) 2.865 3.234 ( -0.456 -0.456 0.000) 0.644 3.279 ( -1.344 -1.344 0.000) 1.900 3.305 ( -0.330 -0.330 0.000) 0.466 3.336 ( 0.510 0.510 0.000) 0.721 3.349 ( 0.625 0.625 0.000) 0.883 3.355 ( -0.747 -0.747 0.000) 1.056 3.375 ( 0.599 0.599 0.000) 0.848 3.390 ( -0.325 -0.325 0.000) 0.459 3.403 ( -1.979 -1.979 0.000) 2.799 3.423 ( -0.684 -0.684 0.000) 0.967 3.431 ( 1.702 1.702 0.000) 2.407 3.432 ( -0.417 -0.417 0.000) 0.589 3.459 ( 1.142 1.142 0.000) 1.615 3.460 ( 0.188 0.188 0.000) 0.266 3.475 ( 1.083 1.083 0.000) 1.532 3.477 ( -2.866 -2.866 0.000) 4.053 3.486 ( -1.235 -1.235 0.000) 1.747 3.513 ( 0.348 0.348 0.000) 0.492 3.519 ( 0.633 0.633 0.000) 0.895 3.521 ( -0.175 -0.175 0.000) 0.247 3.542 ( -0.255 -0.255 0.000) 0.361 3.544 ( 0.055 0.055 0.000) 0.078 3.562 ( -1.091 -1.091 0.000) 1.543 3.603 ( -0.382 -0.382 0.000) 0.540 3.609 ( 0.511 0.511 0.000) 0.722 3.616 ( -0.634 -0.634 0.000) 0.896 3.618 ( -1.393 -1.393 0.000) 1.970 3.623 ( -1.404 -1.404 0.000) 1.985 3.648 ( 0.205 0.205 0.000) 0.290 3.653 ( 0.897 0.897 0.000) 1.269 3.687 ( -0.090 -0.090 0.000) 0.127 3.697 ( 0.511 0.511 0.000) 0.722 3.713 ( -0.027 -0.027 0.000) 0.037 3.714 ( -0.261 -0.261 0.000) 0.369 3.726 ( -1.206 -1.206 0.000) 1.706 3.767 ( -2.156 -2.156 0.000) 3.049 3.773 ( 0.068 0.068 0.000) 0.096 3.777 ( -0.436 -0.436 0.000) 0.616 3.807 ( -0.504 -0.504 0.000) 0.713 3.826 ( 0.192 0.192 0.000) 0.272 3.837 ( 1.606 1.606 0.000) 2.271 3.853 ( 0.587 0.587 0.000) 0.829 3.853 ( 0.621 0.621 0.000) 0.878 3.866 ( 1.336 1.336 0.000) 1.890 3.874 ( -0.831 -0.831 0.000) 1.176 3.910 ( -0.564 -0.564 0.000) 0.798 3.919 ( -0.652 -0.652 0.000) 0.922 3.924 ( -0.098 -0.098 0.000) 0.138 3.930 ( 0.744 0.744 0.000) 1.052 3.932 ( 0.981 0.981 0.000) 1.387 3.947 ( -0.333 -0.333 0.000) 0.471 3.956 ( -0.469 -0.469 0.000) 0.664 3.958 ( -0.916 -0.916 0.000) 1.295 3.971 ( -0.166 -0.166 0.000) 0.234 3.978 ( -1.083 -1.083 0.000) 1.532 3.988 ( -1.385 -1.385 0.000) 1.959 3.994 ( -1.643 -1.643 0.000) 2.324 4.009 ( -1.499 -1.499 0.000) 2.120 4.015 ( 0.268 0.268 0.000) 0.379 4.018 ( 0.383 0.383 0.000) 0.542 4.029 ( -0.026 -0.026 0.000) 0.037 4.035 ( -0.135 -0.135 0.000) 0.191 4.047 ( -0.432 -0.432 0.000) 0.611 4.052 ( -0.618 -0.618 0.000) 0.874 4.063 ( -0.021 -0.021 0.000) 0.030 4.076 ( -0.449 -0.449 0.000) 0.634 4.082 ( -0.039 -0.039 0.000) 0.056 4.100 ( -0.471 -0.471 0.000) 0.666 4.116 ( -0.027 -0.027 0.000) 0.037 4.129 ( 1.812 1.812 0.000) 2.563 4.139 ( 2.687 2.687 0.000) 3.800 4.162 ( 1.107 1.107 0.000) 1.566 4.179 ( 1.980 1.980 0.000) 2.801 4.210 ( 0.199 0.199 0.000) 0.282 4.210 ( 1.498 1.498 0.000) 2.118 4.227 ( 2.144 2.144 0.000) 3.033 4.238 ( 1.726 1.726 0.000) 2.441 4.253 ( 1.064 1.064 0.000) 1.505 4.286 ( 0.300 0.300 0.000) 0.425 4.291 ( -0.281 -0.281 0.000) 0.398 4.318 ( -0.601 -0.601 0.000) 0.851 4.325 ( 0.538 0.538 0.000) 0.761 4.329 ( -1.649 -1.649 0.000) 2.331 4.338 ( 1.954 1.954 0.000) 2.763 4.354 ( 0.001 0.001 0.000) 0.002 4.355 ( -0.132 -0.132 0.000) 0.186 4.363 ( -0.707 -0.707 0.000) 1.000 4.372 ( -0.214 -0.214 0.000) 0.302 4.448 ( -0.196 -0.196 0.000) 0.277 4.460 ( -1.415 -1.415 0.000) 2.002 4.466 ( -0.090 -0.090 0.000) 0.128 4.471 ( 0.392 0.392 0.000) 0.555 4.499 ( -0.260 -0.260 0.000) 0.368 4.503 ( 1.739 1.739 0.000) 2.459 4.530 ( -0.574 -0.574 0.000) 0.811 4.556 ( 1.541 1.541 0.000) 2.179 4.573 ( 1.020 1.020 0.000) 1.443 4.642 ( 3.776 3.776 0.000) 5.341 4.708 ( 1.939 1.939 0.000) 2.742 5.080 ( -8.290 -8.290 0.000) 11.724 6.729 ( 1.724 1.724 0.000) 2.438 6.762 ( 0.208 0.208 0.000) 0.294 6.765 ( 0.283 0.283 0.000) 0.401 6.776 ( 0.125 0.125 0.000) 0.177 6.793 ( -0.378 -0.378 0.000) 0.535 6.796 ( -0.264 -0.264 0.000) 0.373 6.800 ( -0.077 -0.077 0.000) 0.109 6.803 ( 0.097 0.097 0.000) 0.138 9.443 ( 0.798 0.798 0.000) 1.128 9.452 ( 1.367 1.367 0.000) 1.934 9.487 ( 0.525 0.525 0.000) 0.743 9.517 ( -0.517 -0.517 0.000) 0.731 9.526 ( 0.802 0.802 0.000) 1.134 9.526 ( 0.221 0.221 0.000) 0.312 9.538 ( 1.405 1.405 0.000) 1.987 9.542 ( -0.655 -0.655 0.000) 0.926 9.550 ( 0.114 0.114 0.000) 0.162 9.566 ( 0.024 0.024 0.000) 0.034 9.574 ( -0.713 -0.713 0.000) 1.009 9.579 ( 0.369 0.369 0.000) 0.522 9.584 ( -0.308 -0.308 0.000) 0.436 9.603 ( -0.800 -0.800 0.000) 1.132 9.609 ( -0.597 -0.597 0.000) 0.844 9.615 ( -0.448 -0.448 0.000) 0.634 9.645 ( 1.154 1.154 0.000) 1.632 9.646 ( -0.373 -0.373 0.000) 0.527 9.673 ( 0.551 0.551 0.000) 0.780 9.685 ( 1.184 1.184 0.000) 1.674 9.788 ( -1.195 -1.195 0.000) 1.691 9.798 ( -0.992 -0.992 0.000) 1.403 9.798 ( -0.984 -0.984 0.000) 1.392 9.813 ( -1.144 -1.144 0.000) 1.617 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.000 10.334 0.000) 10.334 0.952 ( -0.000 10.304 0.000) 10.304 1.020 ( 0.000 16.707 0.000) 16.707 1.036 ( -0.000 15.872 0.000) 15.872 1.407 ( 0.000 -10.214 0.000) 10.214 1.449 ( -0.000 -11.721 0.000) 11.721 1.537 ( -0.000 -5.651 0.000) 5.651 1.542 ( 0.000 -1.692 0.000) 1.692 1.556 ( 0.000 1.511 0.000) 1.511 1.581 ( 0.000 -2.342 0.000) 2.342 1.643 ( 0.000 1.887 0.000) 1.887 1.668 ( 0.000 3.098 0.000) 3.098 1.698 ( 0.000 4.043 0.000) 4.043 1.719 ( 0.000 2.694 0.000) 2.694 1.729 ( 0.000 5.844 0.000) 5.844 1.738 ( -0.000 7.270 0.000) 7.270 1.767 ( 0.000 5.631 0.000) 5.631 1.806 ( -0.000 6.320 0.000) 6.320 1.813 ( -0.000 1.271 0.000) 1.271 1.842 ( -0.000 2.085 0.000) 2.085 1.846 ( 0.000 2.538 0.000) 2.538 1.870 ( 0.000 4.584 0.000) 4.584 1.913 ( 0.000 -3.052 0.000) 3.052 1.942 ( -0.000 0.296 0.000) 0.296 1.975 ( 0.000 1.684 0.000) 1.684 1.987 ( 0.000 -3.865 0.000) 3.865 1.992 ( -0.000 -2.050 0.000) 2.050 1.997 ( 0.000 0.732 0.000) 0.732 2.030 ( 0.000 -4.155 0.000) 4.155 2.052 ( 0.000 -1.282 0.000) 1.282 2.087 ( 0.000 0.095 0.000) 0.095 2.109 ( 0.000 -2.522 0.000) 2.522 2.147 ( 0.000 -2.405 0.000) 2.405 2.157 ( 0.000 -0.286 0.000) 0.286 2.183 ( 0.000 -1.054 0.000) 1.054 2.189 ( -0.000 0.602 0.000) 0.602 2.198 ( 0.000 -0.610 0.000) 0.610 2.209 ( 0.000 -0.159 0.000) 0.159 2.221 ( 0.000 -0.505 0.000) 0.505 2.268 ( 0.000 -4.929 0.000) 4.929 2.274 ( 0.000 0.289 0.000) 0.289 2.298 ( 0.000 -0.268 0.000) 0.268 2.306 ( 0.000 -0.238 0.000) 0.238 2.328 ( 0.000 -1.110 0.000) 1.110 2.361 ( 0.000 -3.118 0.000) 3.118 2.364 ( -0.000 -2.797 0.000) 2.797 2.391 ( 0.000 2.073 0.000) 2.073 2.392 ( -0.000 -1.737 0.000) 1.737 2.404 ( 0.000 0.034 0.000) 0.034 2.449 ( 0.000 -1.410 0.000) 1.410 2.451 ( -0.000 1.244 0.000) 1.244 2.464 ( 0.000 1.408 0.000) 1.408 2.471 ( 0.000 0.340 0.000) 0.340 2.488 ( 0.000 -4.703 0.000) 4.703 2.503 ( 0.000 -3.264 0.000) 3.264 2.508 ( 0.000 -1.470 0.000) 1.470 2.535 ( 0.000 0.511 0.000) 0.511 2.543 ( 0.000 -5.028 0.000) 5.028 2.603 ( 0.000 2.001 0.000) 2.001 2.603 ( -0.000 -2.319 0.000) 2.319 2.633 ( 0.000 -7.558 0.000) 7.558 2.651 ( 0.000 1.482 0.000) 1.482 2.672 ( -0.000 -1.576 0.000) 1.576 2.680 ( 0.000 -0.198 0.000) 0.198 2.686 ( 0.000 -0.869 0.000) 0.869 2.767 ( 0.000 3.330 0.000) 3.330 2.782 ( 0.000 -1.552 0.000) 1.552 2.790 ( -0.000 -0.290 0.000) 0.290 2.818 ( 0.000 -1.439 0.000) 1.439 2.867 ( 0.000 -4.026 0.000) 4.026 2.882 ( 0.000 1.118 0.000) 1.118 2.893 ( -0.000 -1.657 0.000) 1.657 2.933 ( -0.000 -3.113 0.000) 3.113 2.938 ( 0.000 1.069 0.000) 1.069 2.959 ( 0.000 -3.143 0.000) 3.143 3.003 ( 0.000 -1.064 0.000) 1.064 3.030 ( 0.000 3.662 0.000) 3.662 3.070 ( -0.000 -3.363 0.000) 3.363 3.083 ( 0.000 5.597 0.000) 5.597 3.106 ( 0.000 5.813 0.000) 5.813 3.165 ( 0.000 1.259 0.000) 1.259 3.190 ( 0.000 -1.343 0.000) 1.343 3.206 ( -0.000 3.733 0.000) 3.733 3.212 ( 0.000 -1.378 0.000) 1.378 3.267 ( 0.000 0.974 0.000) 0.974 3.276 ( 0.000 1.623 0.000) 1.623 3.294 ( 0.000 1.214 0.000) 1.214 3.304 ( 0.000 -1.128 0.000) 1.128 3.327 ( 0.000 -0.983 0.000) 0.983 3.350 ( 0.000 -0.543 0.000) 0.543 3.368 ( 0.000 -1.637 0.000) 1.637 3.397 ( -0.000 1.096 0.000) 1.096 3.400 ( 0.000 0.763 0.000) 0.763 3.413 ( 0.000 -1.458 0.000) 1.458 3.429 ( 0.000 -2.507 0.000) 2.507 3.430 ( 0.000 -1.608 0.000) 1.608 3.438 ( -0.000 2.395 0.000) 2.395 3.439 ( 0.000 -1.083 0.000) 1.083 3.476 ( 0.000 -1.075 0.000) 1.075 3.477 ( 0.000 -2.430 0.000) 2.430 3.496 ( 0.000 -0.280 0.000) 0.280 3.506 ( 0.000 1.813 0.000) 1.813 3.511 ( 0.000 -1.937 0.000) 1.937 3.537 ( 0.000 -2.588 0.000) 2.588 3.539 ( -0.000 0.008 0.000) 0.008 3.557 ( -0.000 1.476 0.000) 1.476 3.575 ( 0.000 1.657 0.000) 1.657 3.583 ( 0.000 2.074 0.000) 2.074 3.595 ( -0.000 -4.244 0.000) 4.244 3.596 ( -0.000 3.643 0.000) 3.643 3.608 ( 0.000 0.502 0.000) 0.502 3.615 ( 0.000 -0.088 0.000) 0.088 3.623 ( 0.000 -1.955 0.000) 1.955 3.648 ( -0.000 2.495 0.000) 2.495 3.677 ( 0.000 3.414 0.000) 3.414 3.680 ( 0.000 -0.178 0.000) 0.178 3.701 ( 0.000 5.655 0.000) 5.655 3.725 ( 0.000 -2.870 0.000) 2.870 3.741 ( 0.000 -1.013 0.000) 1.013 3.770 ( 0.000 -2.095 0.000) 2.095 3.781 ( 0.000 -0.771 0.000) 0.771 3.798 ( 0.000 -1.331 0.000) 1.331 3.824 ( 0.000 -0.245 0.000) 0.245 3.834 ( 0.000 -5.204 0.000) 5.204 3.836 ( 0.000 0.932 0.000) 0.932 3.868 ( 0.000 -2.177 0.000) 2.177 3.871 ( 0.000 0.817 0.000) 0.817 3.872 ( -0.000 1.197 0.000) 1.197 3.880 ( 0.000 2.567 0.000) 2.567 3.900 ( 0.000 -0.498 0.000) 0.498 3.904 ( 0.000 2.044 0.000) 2.044 3.910 ( 0.000 -0.971 0.000) 0.971 3.932 ( 0.000 -0.990 0.000) 0.990 3.944 ( 0.000 -1.609 0.000) 1.609 3.946 ( 0.000 0.024 0.000) 0.024 3.953 ( 0.000 -1.168 0.000) 1.168 3.955 ( -0.000 -1.418 0.000) 1.418 3.965 ( 0.000 -0.823 0.000) 0.823 3.970 ( 0.000 -0.850 0.000) 0.850 3.974 ( 0.000 0.849 0.000) 0.849 3.980 ( 0.000 0.151 0.000) 0.151 3.989 ( -0.000 -0.006 0.000) 0.006 4.003 ( 0.000 0.623 0.000) 0.623 4.005 ( -0.000 2.105 0.000) 2.105 4.023 ( 0.000 -0.834 0.000) 0.834 4.027 ( 0.000 -2.330 0.000) 2.330 4.044 ( 0.000 -1.037 0.000) 1.037 4.055 ( 0.000 -0.054 0.000) 0.054 4.063 ( 0.000 0.679 0.000) 0.679 4.074 ( -0.000 0.063 0.000) 0.063 4.075 ( 0.000 -0.682 0.000) 0.682 4.099 ( 0.000 -1.188 0.000) 1.188 4.113 ( 0.000 -0.625 0.000) 0.625 4.152 ( 0.000 1.173 0.000) 1.173 4.166 ( 0.000 2.226 0.000) 2.226 4.189 ( 0.000 3.527 0.000) 3.527 4.212 ( 0.000 -0.833 0.000) 0.833 4.221 ( 0.000 -1.058 0.000) 1.058 4.243 ( 0.000 0.852 0.000) 0.852 4.244 ( -0.000 0.578 0.000) 0.578 4.256 ( 0.000 1.909 0.000) 1.909 4.259 ( -0.000 2.425 0.000) 2.425 4.273 ( 0.000 1.730 0.000) 1.730 4.282 ( 0.000 1.501 0.000) 1.501 4.300 ( 0.000 1.522 0.000) 1.522 4.306 ( 0.000 1.284 0.000) 1.284 4.313 ( 0.000 1.068 0.000) 1.068 4.320 ( 0.000 4.164 0.000) 4.164 4.359 ( 0.000 -2.290 0.000) 2.290 4.390 ( 0.000 1.708 0.000) 1.708 4.394 ( -0.000 -2.807 0.000) 2.807 4.409 ( 0.000 -0.731 0.000) 0.731 4.419 ( 0.000 -1.634 0.000) 1.634 4.430 ( -0.000 -0.181 0.000) 0.181 4.451 ( 0.000 0.047 0.000) 0.047 4.467 ( 0.000 1.410 0.000) 1.410 4.495 ( 0.000 -1.939 0.000) 1.939 4.527 ( 0.000 0.700 0.000) 0.700 4.550 ( 0.000 1.906 0.000) 1.906 4.579 ( -0.000 0.594 0.000) 0.594 4.586 ( 0.000 2.732 0.000) 2.732 4.608 ( 0.000 6.509 0.000) 6.509 4.876 ( 0.000 -7.196 0.000) 7.196 4.891 ( -0.000 -5.958 0.000) 5.958 6.755 ( 0.000 0.569 0.000) 0.569 6.760 ( -0.000 1.081 0.000) 1.081 6.776 ( -0.000 0.209 0.000) 0.209 6.777 ( 0.000 0.231 0.000) 0.231 6.786 ( 0.000 -0.203 0.000) 0.203 6.787 ( 0.000 -0.146 0.000) 0.146 6.800 ( 0.000 -0.275 0.000) 0.275 6.804 ( 0.000 0.126 0.000) 0.126 9.454 ( 0.000 0.284 0.000) 0.284 9.470 ( 0.000 1.763 0.000) 1.763 9.500 ( 0.000 -0.221 0.000) 0.221 9.506 ( 0.000 -0.147 0.000) 0.147 9.521 ( 0.000 -0.058 0.000) 0.058 9.542 ( 0.000 0.260 0.000) 0.260 9.544 ( 0.000 1.247 0.000) 1.247 9.549 ( -0.000 0.125 0.000) 0.125 9.553 ( 0.000 0.095 0.000) 0.095 9.558 ( -0.000 0.804 0.000) 0.804 9.568 ( 0.000 1.297 0.000) 1.297 9.579 ( -0.000 -0.604 0.000) 0.604 9.585 ( 0.000 1.007 0.000) 1.007 9.591 ( 0.000 -0.596 0.000) 0.596 9.602 ( 0.000 -0.415 0.000) 0.415 9.620 ( 0.000 -0.452 0.000) 0.452 9.625 ( 0.000 0.056 0.000) 0.056 9.656 ( 0.000 1.318 0.000) 1.318 9.688 ( 0.000 -1.072 0.000) 1.072 9.705 ( 0.000 0.491 0.000) 0.491 9.770 ( 0.000 -0.857 0.000) 0.857 9.772 ( 0.000 -0.595 0.000) 0.595 9.795 ( 0.000 -2.264 0.000) 2.264 9.802 ( 0.000 -1.664 0.000) 1.664 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.203 ( -0.000 -0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.800 ( -0.000 -0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.860 ( -0.000 -0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.883 ( -0.000 -0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.910 ( -0.000 -0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.919 ( -0.000 -0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.073 ( -0.000 -0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.162 ( -0.000 -0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.188 ( -0.000 -0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.222 ( -0.000 -0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.388 ( -0.000 -0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.494 ( -0.000 -0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.666 ( -0.000 -0.000 0.000) 0.000 2.666 ( -0.000 -0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.816 ( -0.000 -0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.319 ( -0.000 -0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.374 ( -0.000 -0.000 0.000) 0.000 3.402 ( -0.000 -0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.443 ( -0.000 -0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.482 ( -0.000 -0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.606 ( -0.000 -0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.615 ( -0.000 -0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.704 ( -0.000 -0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.858 ( -0.000 -0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 3.941 ( 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 3.973 ( 0.000 0.000 0.000) 0.000 3.975 ( -0.000 -0.000 0.000) 0.000 3.975 ( -0.000 -0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.256 ( -0.000 -0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.307 ( -0.000 -0.000 0.000) 0.000 4.307 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.395 ( -0.000 -0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.464 ( -0.000 -0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.759 ( -0.000 -0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.778 ( -0.000 -0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.784 ( 0.000 0.000 0.000) 0.000 6.784 ( 0.000 0.000 0.000) 0.000 6.793 ( -0.000 -0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 9.458 ( 0.000 0.000 0.000) 0.000 9.499 ( 0.000 0.000 0.000) 0.000 9.499 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 9.521 ( 0.000 0.000 0.000) 0.000 9.546 ( 0.000 0.000 0.000) 0.000 9.550 ( 0.000 0.000 0.000) 0.000 9.550 ( 0.000 0.000 0.000) 0.000 9.559 ( 0.000 0.000 0.000) 0.000 9.567 ( -0.537 -0.537 0.000) 0.759 9.567 ( 0.000 0.000 0.000) 0.000 9.568 ( 0.537 0.537 0.000) 0.759 9.589 ( 0.000 0.000 0.000) 0.000 9.602 ( 0.000 0.000 0.000) 0.000 9.602 ( 0.000 0.000 0.000) 0.000 9.619 ( 0.000 0.000 0.000) 0.000 9.632 ( 0.000 0.000 0.000) 0.000 9.670 ( 0.000 0.000 0.000) 0.000 9.670 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 0.000 0.000) 0.000 9.758 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 9.781 ( 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 13.209 13.209 13.209) 22.879 0.829 ( 13.209 13.209 13.209) 22.879 1.292 ( 1.132 1.132 1.132) 1.960 1.292 ( 1.132 1.132 1.132) 1.960 1.314 ( 1.904 1.904 1.904) 3.297 1.340 ( 19.751 19.751 19.751) 34.210 1.387 ( 1.394 1.394 1.394) 2.415 1.387 ( 1.394 1.394 1.394) 2.415 1.445 ( 5.100 5.100 5.100) 8.834 1.604 ( 0.785 0.785 0.785) 1.359 1.604 ( 0.785 0.785 0.785) 1.359 1.654 ( 1.225 1.225 1.225) 2.121 1.660 ( -2.496 -2.496 -2.496) 4.324 1.660 ( -2.496 -2.496 -2.496) 4.324 1.684 ( -0.415 -0.415 -0.415) 0.719 1.761 ( 1.720 1.720 1.720) 2.979 1.761 ( 1.720 1.720 1.720) 2.979 1.766 ( 0.510 0.510 0.510) 0.883 1.863 ( 0.272 0.272 0.272) 0.471 1.870 ( 0.838 0.838 0.838) 1.451 1.870 ( 0.838 0.838 0.838) 1.451 1.926 ( -2.401 -2.401 -2.401) 4.158 1.926 ( -2.401 -2.401 -2.401) 4.158 2.004 ( -1.017 -1.017 -1.017) 1.761 2.004 ( -1.017 -1.017 -1.017) 1.761 2.035 ( 0.441 0.441 0.441) 0.764 2.046 ( -1.039 -1.039 -1.039) 1.799 2.046 ( -1.039 -1.039 -1.039) 1.799 2.052 ( -2.152 -2.152 -2.152) 3.727 2.099 ( -1.675 -1.675 -1.675) 2.901 2.099 ( -1.675 -1.675 -1.675) 2.901 2.158 ( -1.666 -1.666 -1.666) 2.885 2.158 ( -1.666 -1.666 -1.666) 2.885 2.172 ( 1.012 1.012 1.012) 1.753 2.193 ( -0.805 -0.805 -0.805) 1.394 2.212 ( -0.216 -0.216 -0.216) 0.375 2.212 ( -0.216 -0.216 -0.216) 0.375 2.235 ( -0.967 -0.967 -0.967) 1.675 2.245 ( -0.355 -0.355 -0.355) 0.614 2.245 ( -0.355 -0.355 -0.355) 0.614 2.285 ( 0.113 0.113 0.113) 0.195 2.316 ( 0.062 0.062 0.062) 0.107 2.316 ( 0.062 0.062 0.062) 0.107 2.345 ( -0.762 -0.762 -0.762) 1.320 2.369 ( -1.092 -1.092 -1.092) 1.891 2.369 ( -1.092 -1.092 -1.092) 1.891 2.414 ( -3.130 -3.130 -3.130) 5.422 2.414 ( -3.130 -3.130 -3.130) 5.422 2.425 ( -0.107 -0.107 -0.107) 0.185 2.425 ( -0.107 -0.107 -0.107) 0.185 2.426 ( -2.327 -2.327 -2.327) 4.030 2.452 ( 0.432 0.432 0.432) 0.749 2.461 ( -0.857 -0.857 -0.857) 1.484 2.461 ( -0.857 -0.857 -0.857) 1.484 2.505 ( 0.923 0.923 0.923) 1.599 2.508 ( -1.360 -1.360 -1.360) 2.355 2.513 ( -1.854 -1.854 -1.854) 3.212 2.513 ( -1.854 -1.854 -1.854) 3.212 2.563 ( -0.903 -0.903 -0.903) 1.563 2.563 ( -0.903 -0.903 -0.903) 1.563 2.648 ( -1.331 -1.331 -1.331) 2.306 2.659 ( -2.393 -2.393 -2.393) 4.145 2.661 ( -3.776 -3.776 -3.776) 6.540 2.661 ( -3.776 -3.776 -3.776) 6.540 2.707 ( 1.429 1.429 1.429) 2.475 2.707 ( 1.429 1.429 1.429) 2.475 2.810 ( 1.768 1.768 1.768) 3.063 2.810 ( 1.768 1.768 1.768) 3.063 2.811 ( 2.297 2.297 2.297) 3.978 2.836 ( 1.062 1.062 1.062) 1.839 2.887 ( -2.874 -2.874 -2.874) 4.978 2.889 ( 0.936 0.936 0.936) 1.621 2.913 ( 1.722 1.722 1.722) 2.982 2.913 ( 1.722 1.722 1.722) 2.982 2.985 ( 1.272 1.272 1.272) 2.203 2.985 ( 1.272 1.272 1.272) 2.203 3.028 ( 2.311 2.311 2.311) 4.003 3.047 ( 0.834 0.834 0.834) 1.445 3.047 ( 0.834 0.834 0.834) 1.445 3.064 ( 0.979 0.979 0.979) 1.696 3.156 ( -1.701 -1.701 -1.701) 2.946 3.166 ( -0.963 -0.963 -0.963) 1.667 3.166 ( -0.963 -0.963 -0.963) 1.667 3.244 ( -1.406 -1.406 -1.406) 2.435 3.244 ( -1.406 -1.406 -1.406) 2.435 3.306 ( 0.237 0.237 0.237) 0.410 3.320 ( -2.205 -2.205 -2.205) 3.819 3.320 ( -2.205 -2.205 -2.205) 3.819 3.329 ( -0.544 -0.544 -0.544) 0.943 3.347 ( -0.750 -0.750 -0.750) 1.298 3.385 ( -0.098 -0.098 -0.098) 0.170 3.385 ( -0.098 -0.098 -0.098) 0.170 3.392 ( -0.420 -0.420 -0.420) 0.728 3.392 ( -0.420 -0.420 -0.420) 0.728 3.413 ( -1.298 -1.298 -1.298) 2.249 3.436 ( -0.915 -0.915 -0.915) 1.585 3.445 ( 0.210 0.210 0.210) 0.364 3.445 ( 0.210 0.210 0.210) 0.364 3.475 ( -0.340 -0.340 -0.340) 0.589 3.475 ( -0.340 -0.340 -0.340) 0.589 3.503 ( -3.519 -3.519 -3.519) 6.096 3.511 ( 1.412 1.412 1.412) 2.445 3.527 ( 1.813 1.813 1.813) 3.139 3.527 ( 1.813 1.813 1.813) 3.139 3.554 ( -0.250 -0.250 -0.250) 0.433 3.554 ( -0.250 -0.250 -0.250) 0.433 3.572 ( -0.468 -0.468 -0.468) 0.811 3.607 ( 0.574 0.574 0.574) 0.995 3.607 ( 0.574 0.574 0.574) 0.995 3.617 ( -1.297 -1.297 -1.297) 2.247 3.630 ( 1.730 1.730 1.730) 2.997 3.631 ( -0.767 -0.767 -0.767) 1.329 3.631 ( -0.767 -0.767 -0.767) 1.329 3.675 ( 2.006 2.006 2.006) 3.474 3.675 ( 2.006 2.006 2.006) 3.474 3.688 ( -0.569 -0.569 -0.569) 0.985 3.696 ( -0.301 -0.301 -0.301) 0.521 3.696 ( -0.301 -0.301 -0.301) 0.521 3.765 ( 1.141 1.141 1.141) 1.976 3.787 ( -0.395 -0.395 -0.395) 0.684 3.787 ( -0.395 -0.395 -0.395) 0.684 3.802 ( 1.258 1.258 1.258) 2.179 3.805 ( 0.573 0.573 0.573) 0.992 3.805 ( 0.573 0.573 0.573) 0.992 3.833 ( -0.344 -0.344 -0.344) 0.597 3.837 ( 0.345 0.345 0.345) 0.598 3.837 ( 0.345 0.345 0.345) 0.598 3.875 ( 0.030 0.030 0.030) 0.052 3.896 ( 0.095 0.095 0.095) 0.164 3.896 ( 0.095 0.095 0.095) 0.164 3.907 ( -1.067 -1.067 -1.067) 1.848 3.915 ( -0.535 -0.535 -0.535) 0.927 3.915 ( -0.535 -0.535 -0.535) 0.927 3.937 ( -0.258 -0.258 -0.258) 0.448 3.937 ( -0.258 -0.258 -0.258) 0.448 3.957 ( -1.092 -1.092 -1.092) 1.891 3.957 ( -1.092 -1.092 -1.092) 1.891 3.957 ( -1.072 -1.072 -1.072) 1.858 3.969 ( -1.218 -1.218 -1.218) 2.110 3.969 ( -1.218 -1.218 -1.218) 2.110 3.977 ( -0.690 -0.690 -0.690) 1.196 3.987 ( -0.806 -0.806 -0.806) 1.396 3.987 ( -0.806 -0.806 -0.806) 1.396 4.005 ( -1.149 -1.149 -1.149) 1.991 4.031 ( -0.678 -0.678 -0.678) 1.174 4.031 ( -0.055 -0.055 -0.055) 0.096 4.037 ( -0.695 -0.695 -0.695) 1.204 4.037 ( -0.695 -0.695 -0.695) 1.204 4.062 ( -0.816 -0.816 -0.816) 1.413 4.062 ( -0.816 -0.816 -0.816) 1.413 4.093 ( -1.101 -1.101 -1.101) 1.907 4.093 ( -1.101 -1.101 -1.101) 1.907 4.108 ( 1.573 1.573 1.573) 2.724 4.159 ( 2.214 2.214 2.214) 3.835 4.159 ( 2.214 2.214 2.214) 3.835 4.183 ( 1.025 1.025 1.025) 1.776 4.221 ( 2.476 2.476 2.476) 4.289 4.221 ( 2.476 2.476 2.476) 4.289 4.225 ( 1.098 1.098 1.098) 1.901 4.228 ( 0.619 0.619 0.619) 1.072 4.279 ( 1.695 1.695 1.695) 2.936 4.279 ( 1.695 1.695 1.695) 2.936 4.306 ( 0.736 0.736 0.736) 1.275 4.306 ( 0.736 0.736 0.736) 1.275 4.309 ( -0.688 -0.688 -0.688) 1.191 4.332 ( 1.236 1.236 1.236) 2.141 4.337 ( 1.492 1.492 1.492) 2.584 4.337 ( 1.492 1.492 1.492) 2.584 4.365 ( 0.279 0.279 0.279) 0.483 4.365 ( 0.279 0.279 0.279) 0.483 4.389 ( 0.497 0.497 0.497) 0.860 4.410 ( 0.804 0.804 0.804) 1.393 4.441 ( -0.103 -0.103 -0.103) 0.178 4.441 ( -0.103 -0.103 -0.103) 0.178 4.471 ( -0.284 -0.284 -0.284) 0.492 4.471 ( -0.299 -0.299 -0.299) 0.517 4.471 ( -0.276 -0.276 -0.276) 0.478 4.512 ( 1.381 1.381 1.381) 2.392 4.551 ( -0.203 -0.203 -0.203) 0.351 4.551 ( -0.203 -0.203 -0.203) 0.351 4.627 ( 1.400 1.400 1.400) 2.425 4.627 ( 1.400 1.400 1.400) 2.425 4.682 ( -0.378 -0.378 -0.378) 0.655 4.997 ( -7.550 -7.550 -7.550) 13.077 6.745 ( 1.370 1.370 1.370) 2.373 6.768 ( 0.344 0.344 0.344) 0.595 6.768 ( 0.344 0.344 0.344) 0.595 6.777 ( 0.110 0.110 0.110) 0.190 6.792 ( -0.212 -0.212 -0.212) 0.366 6.797 ( -0.075 -0.075 -0.075) 0.130 6.801 ( -0.022 -0.022 -0.022) 0.039 6.801 ( -0.022 -0.022 -0.022) 0.039 9.461 ( 1.082 1.082 1.082) 1.874 9.461 ( 1.082 1.082 1.082) 1.874 9.484 ( 0.235 0.235 0.235) 0.407 9.530 ( 0.253 0.253 0.253) 0.438 9.530 ( 0.253 0.253 0.253) 0.438 9.539 ( 0.263 0.263 0.263) 0.455 9.539 ( 0.263 0.263 0.263) 0.455 9.547 ( 0.131 0.131 0.131) 0.227 9.551 ( 1.108 1.108 1.108) 1.919 9.571 ( 0.088 0.088 0.088) 0.152 9.571 ( 0.088 0.088 0.088) 0.152 9.578 ( -0.248 -0.248 -0.248) 0.430 9.578 ( -0.248 -0.248 -0.248) 0.430 9.592 ( -1.044 -1.044 -1.044) 1.809 9.607 ( -0.323 -0.323 -0.323) 0.559 9.607 ( -0.323 -0.323 -0.323) 0.559 9.656 ( 0.243 0.243 0.243) 0.420 9.661 ( 0.928 0.928 0.928) 1.607 9.679 ( 0.361 0.361 0.361) 0.625 9.679 ( 0.361 0.361 0.361) 0.625 9.780 ( -1.242 -1.242 -1.242) 2.152 9.782 ( -1.092 -1.092 -1.092) 1.892 9.782 ( -1.092 -1.092 -1.092) 1.892 9.793 ( -1.383 -1.383 -1.383) 2.396 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -12.447 10.200 10.200) 19.052 1.066 ( 12.447 10.200 10.200) 19.052 1.135 ( -14.092 10.346 10.346) 20.315 1.135 ( 14.092 10.346 10.346) 20.315 1.448 ( -4.007 -1.528 -1.528) 4.553 1.448 ( 4.007 -1.528 -1.528) 4.553 1.484 ( -4.870 -2.973 -2.973) 6.434 1.484 ( 4.870 -2.973 -2.973) 6.434 1.578 ( -4.285 -2.399 -2.399) 5.465 1.578 ( 4.285 -2.399 -2.399) 5.465 1.643 ( -2.924 -0.479 -0.479) 3.002 1.643 ( 2.924 -0.479 -0.479) 3.002 1.673 ( -0.556 -0.480 -0.480) 0.877 1.673 ( 0.556 -0.480 -0.480) 0.877 1.754 ( -3.303 1.387 1.387) 3.842 1.754 ( 3.303 1.387 1.387) 3.842 1.800 ( -6.271 3.085 3.085) 7.640 1.800 ( 6.271 3.085 3.085) 7.640 1.865 ( -8.907 1.379 1.379) 9.118 1.865 ( 8.907 1.379 1.379) 9.118 1.907 ( -2.134 2.179 2.179) 3.748 1.907 ( 2.134 2.179 2.179) 3.748 1.945 ( -8.676 5.070 5.070) 11.255 1.945 ( 8.676 5.070 5.070) 11.255 1.975 ( -0.000 1.067 1.067) 1.510 1.975 ( 0.000 1.067 1.067) 1.510 2.017 ( -0.607 1.059 1.059) 1.617 2.017 ( 0.607 1.059 1.059) 1.617 2.062 ( -0.204 -1.017 -1.017) 1.452 2.062 ( 0.204 -1.017 -1.017) 1.452 2.077 ( -1.433 -0.125 -0.125) 1.444 2.077 ( 1.433 -0.125 -0.125) 1.444 2.144 ( -0.445 -0.423 -0.423) 0.746 2.144 ( 0.445 -0.423 -0.423) 0.746 2.166 ( -1.489 -1.136 -1.136) 2.190 2.166 ( 1.489 -1.136 -1.136) 2.190 2.212 ( -0.335 -0.420 -0.420) 0.682 2.212 ( 0.335 -0.420 -0.420) 0.682 2.245 ( -0.425 -0.126 -0.126) 0.461 2.245 ( 0.425 -0.126 -0.126) 0.461 2.290 ( -0.001 -0.756 -0.756) 1.069 2.290 ( 0.001 -0.756 -0.756) 1.069 2.307 ( -1.595 0.305 0.305) 1.652 2.307 ( 1.595 0.305 0.305) 1.652 2.346 ( -0.032 -0.490 -0.490) 0.694 2.346 ( 0.032 -0.490 -0.490) 0.694 2.390 ( -1.165 -1.039 -1.039) 1.876 2.390 ( 1.165 -1.039 -1.039) 1.876 2.407 ( -0.495 -0.421 -0.421) 0.774 2.407 ( 0.495 -0.421 -0.421) 0.774 2.434 ( -0.958 -0.534 -0.534) 1.219 2.434 ( 0.958 -0.534 -0.534) 1.219 2.470 ( -2.441 -3.115 -3.115) 5.036 2.470 ( 2.441 -3.115 -3.115) 5.036 2.503 ( -0.599 -0.589 -0.589) 1.026 2.503 ( 0.599 -0.589 -0.589) 1.026 2.531 ( -0.089 -1.747 -1.747) 2.473 2.531 ( 0.089 -1.747 -1.747) 2.473 2.555 ( -0.748 -1.571 -1.571) 2.344 2.555 ( 0.748 -1.571 -1.571) 2.344 2.619 ( -0.077 -4.825 -4.825) 6.824 2.619 ( 0.077 -4.825 -4.825) 6.824 2.636 ( -0.384 -2.359 -2.359) 3.359 2.636 ( 0.384 -2.359 -2.359) 3.359 2.738 ( -0.373 -2.190 -2.190) 3.119 2.738 ( 0.373 -2.190 -2.190) 3.119 2.797 ( -1.134 1.817 1.817) 2.808 2.797 ( 1.134 1.817 1.817) 2.808 2.854 ( -0.802 0.178 0.178) 0.841 2.854 ( 0.802 0.178 0.178) 0.841 2.876 ( -0.860 1.452 1.452) 2.227 2.876 ( 0.860 1.452 1.452) 2.227 2.958 ( -1.097 -0.850 -0.850) 1.628 2.958 ( 1.097 -0.850 -0.850) 1.628 3.008 ( -2.558 2.249 2.249) 4.082 3.008 ( 2.558 2.249 2.249) 4.082 3.049 ( -0.983 -0.396 -0.396) 1.132 3.049 ( 0.983 -0.396 -0.396) 1.132 3.081 ( -0.008 -0.781 -0.781) 1.105 3.081 ( 0.008 -0.781 -0.781) 1.105 3.095 ( -0.081 1.469 1.469) 2.079 3.095 ( 0.081 1.469 1.469) 2.079 3.224 ( -3.739 -1.131 -1.131) 4.067 3.224 ( 3.739 -1.131 -1.131) 4.067 3.264 ( -1.814 -0.389 -0.389) 1.896 3.264 ( 1.814 -0.389 -0.389) 1.896 3.290 ( -1.675 -1.570 -1.570) 2.781 3.290 ( 1.675 -1.570 -1.570) 2.781 3.347 ( -0.003 -0.483 -0.483) 0.684 3.347 ( 0.003 -0.483 -0.483) 0.684 3.357 ( -1.683 -0.918 -0.918) 2.126 3.357 ( 1.683 -0.918 -0.918) 2.126 3.392 ( -0.598 -2.796 -2.796) 3.999 3.392 ( 0.598 -2.796 -2.796) 3.999 3.416 ( -1.623 -3.623 -3.623) 5.375 3.416 ( 1.623 -3.623 -3.623) 5.375 3.438 ( -0.023 1.512 1.512) 2.139 3.438 ( 0.023 1.512 1.512) 2.139 3.465 ( -0.477 0.754 0.754) 1.168 3.465 ( 0.477 0.754 0.754) 1.168 3.517 ( -1.602 -0.136 -0.136) 1.613 3.517 ( 1.602 -0.136 -0.136) 1.613 3.529 ( -0.119 1.453 1.453) 2.058 3.529 ( 0.119 1.453 1.453) 2.058 3.557 ( -0.001 0.758 0.758) 1.071 3.557 ( 0.001 0.758 0.758) 1.071 3.577 ( -0.017 1.234 1.234) 1.745 3.577 ( 0.017 1.234 1.234) 1.745 3.605 ( -1.705 0.266 0.266) 1.746 3.605 ( 1.705 0.266 0.266) 1.746 3.629 ( -2.806 0.143 0.143) 2.813 3.629 ( 2.806 0.143 0.143) 2.813 3.651 ( -1.505 -1.743 -1.743) 2.887 3.651 ( 1.505 -1.743 -1.743) 2.887 3.687 ( -1.712 2.842 2.842) 4.368 3.687 ( 1.712 2.842 2.842) 4.368 3.718 ( -1.380 0.852 0.852) 1.831 3.718 ( 1.380 0.852 0.852) 1.831 3.761 ( -0.837 1.151 1.151) 1.830 3.761 ( 0.837 1.151 1.151) 1.830 3.803 ( -0.026 0.540 0.540) 0.764 3.803 ( 0.026 0.540 0.540) 0.764 3.834 ( -0.156 -0.191 -0.191) 0.312 3.834 ( 0.156 -0.191 -0.191) 0.312 3.846 ( -0.124 -0.395 -0.395) 0.572 3.846 ( 0.124 -0.395 -0.395) 0.572 3.872 ( -2.196 -0.514 -0.514) 2.313 3.872 ( 2.196 -0.514 -0.514) 2.313 3.878 ( -0.862 -0.078 -0.078) 0.869 3.878 ( 0.862 -0.078 -0.078) 0.869 3.896 ( -0.367 -1.182 -1.182) 1.712 3.896 ( 0.367 -1.182 -1.182) 1.712 3.924 ( -0.353 -1.312 -1.312) 1.889 3.924 ( 0.353 -1.312 -1.312) 1.889 3.932 ( -0.793 -0.605 -0.605) 1.167 3.932 ( 0.793 -0.605 -0.605) 1.167 3.944 ( -0.470 -0.797 -0.797) 1.221 3.944 ( 0.470 -0.797 -0.797) 1.221 3.968 ( -0.018 -0.498 -0.498) 0.704 3.968 ( 0.018 -0.498 -0.498) 0.704 3.972 ( -0.325 -0.815 -0.815) 1.198 3.972 ( 0.325 -0.815 -0.815) 1.198 3.993 ( -0.450 -1.468 -1.468) 2.124 3.993 ( 0.450 -1.468 -1.468) 2.124 4.010 ( -0.079 -0.313 -0.313) 0.450 4.010 ( 0.079 -0.313 -0.313) 0.450 4.036 ( -0.068 -1.113 -1.113) 1.576 4.036 ( 0.068 -1.113 -1.113) 1.576 4.053 ( -1.001 -1.032 -1.032) 1.770 4.053 ( 1.001 -1.032 -1.032) 1.770 4.074 ( -1.098 -1.391 -1.391) 2.253 4.074 ( 1.098 -1.391 -1.391) 2.253 4.148 ( -1.660 2.225 2.225) 3.558 4.148 ( 1.660 2.225 2.225) 3.558 4.208 ( -0.886 1.566 1.566) 2.386 4.208 ( 0.886 1.566 1.566) 2.386 4.233 ( -0.019 1.320 1.320) 1.866 4.233 ( 0.019 1.320 1.320) 1.866 4.263 ( -0.387 1.152 1.152) 1.675 4.263 ( 0.387 1.152 1.152) 1.675 4.284 ( -0.576 1.564 1.564) 2.285 4.284 ( 0.576 1.564 1.564) 2.285 4.310 ( -0.071 2.405 2.405) 3.402 4.310 ( 0.071 2.405 2.405) 3.402 4.327 ( -0.325 2.376 2.376) 3.376 4.327 ( 0.325 2.376 2.376) 3.376 4.334 ( -0.024 1.650 1.650) 2.333 4.334 ( 0.024 1.650 1.650) 2.333 4.381 ( -0.001 0.842 0.842) 1.191 4.381 ( 0.001 0.842 0.842) 1.191 4.416 ( -1.239 -0.237 -0.237) 1.283 4.416 ( 1.239 -0.237 -0.237) 1.283 4.440 ( -0.984 0.473 0.473) 1.190 4.440 ( 0.984 0.473 0.473) 1.190 4.451 ( -0.035 0.037 0.037) 0.064 4.451 ( 0.035 0.037 0.037) 0.064 4.505 ( -1.634 -0.063 -0.063) 1.637 4.505 ( 1.634 -0.063 -0.063) 1.637 4.566 ( -2.264 0.562 0.562) 2.399 4.566 ( 2.264 0.562 0.562) 2.399 4.602 ( -0.001 0.946 0.946) 1.337 4.602 ( 0.001 0.946 0.946) 1.337 4.821 ( -9.630 -5.813 -5.813) 12.661 4.821 ( 9.630 -5.813 -5.813) 12.661 6.766 ( -0.434 0.750 0.750) 1.146 6.766 ( 0.434 0.750 0.750) 1.146 6.779 ( -0.277 0.194 0.194) 0.389 6.779 ( 0.277 0.194 0.194) 0.389 6.788 ( -0.278 0.107 0.107) 0.316 6.788 ( 0.278 0.107 0.107) 0.316 6.802 ( -0.006 -0.078 -0.078) 0.111 6.802 ( 0.006 -0.078 -0.078) 0.111 9.473 ( -0.090 0.972 0.972) 1.377 9.473 ( 0.090 0.972 0.972) 1.377 9.505 ( -1.591 0.274 0.274) 1.637 9.505 ( 1.591 0.274 0.274) 1.637 9.543 ( -0.073 0.640 0.640) 0.908 9.543 ( 0.073 0.640 0.640) 0.908 9.551 ( -0.730 0.245 0.245) 0.808 9.551 ( 0.730 0.245 0.245) 0.808 9.558 ( -0.750 0.254 0.254) 0.831 9.558 ( 0.750 0.254 0.254) 0.831 9.574 ( -0.120 -0.378 -0.378) 0.547 9.574 ( 0.120 -0.378 -0.378) 0.547 9.587 ( -0.950 0.385 0.385) 1.094 9.587 ( 0.950 0.385 0.385) 1.094 9.600 ( -1.052 -0.421 -0.421) 1.209 9.600 ( 1.052 -0.421 -0.421) 1.209 9.656 ( -0.119 0.934 0.934) 1.326 9.656 ( 0.119 0.934 0.934) 1.326 9.694 ( -0.062 -0.181 -0.181) 0.263 9.694 ( 0.062 -0.181 -0.181) 0.263 9.759 ( -0.066 -1.094 -1.094) 1.548 9.759 ( 0.066 -1.094 -1.094) 1.548 9.777 ( -0.085 -1.779 -1.779) 2.518 9.777 ( 0.085 -1.779 -1.779) 2.518 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 0.000 0.000 6.833) 6.833 1.264 ( 0.000 0.000 6.833) 6.833 1.268 ( -0.000 -0.000 10.498) 10.498 1.307 ( 0.000 0.000 9.535) 9.535 1.309 ( -0.000 -0.000 3.620) 3.620 1.309 ( 0.000 0.000 3.620) 3.620 1.439 ( 0.000 0.000 2.185) 2.185 1.501 ( 0.000 0.000 3.617) 3.617 1.526 ( 0.000 0.000 -3.289) 3.289 1.526 ( 0.000 0.000 -3.289) 3.289 1.616 ( 0.000 0.000 -4.203) 4.203 1.653 ( 0.000 0.000 -6.859) 6.859 1.694 ( -0.000 -0.000 -3.085) 3.085 1.721 ( 0.000 0.000 -7.486) 7.486 1.721 ( 0.000 0.000 -7.486) 7.486 1.778 ( 0.000 0.000 -5.349) 5.349 1.828 ( 0.000 0.000 2.815) 2.815 1.868 ( 0.000 0.000 2.612) 2.612 1.868 ( 0.000 0.000 2.612) 2.612 1.903 ( 0.000 0.000 3.689) 3.689 1.903 ( 0.000 0.000 -3.219) 3.219 1.966 ( 0.000 0.000 4.331) 4.331 1.966 ( 0.000 0.000 4.331) 4.331 2.008 ( -0.000 -0.000 2.251) 2.251 2.015 ( 0.000 0.000 5.865) 5.865 2.015 ( 0.000 0.000 5.865) 5.865 2.020 ( -0.000 -0.000 -1.970) 1.970 2.032 ( -0.000 -0.000 4.145) 4.145 2.061 ( 0.000 0.000 0.226) 0.226 2.073 ( -0.000 -0.000 1.081) 1.081 2.073 ( 0.000 0.000 1.081) 1.081 2.088 ( 0.000 0.000 1.606) 1.606 2.111 ( 0.000 0.000 -1.411) 1.411 2.173 ( 0.000 0.000 -1.193) 1.193 2.173 ( 0.000 0.000 -1.193) 1.193 2.174 ( -0.000 -0.000 -3.296) 3.296 2.232 ( 0.000 0.000 7.085) 7.085 2.237 ( 0.000 0.000 4.105) 4.105 2.238 ( -0.000 -0.000 4.517) 4.517 2.238 ( -0.000 -0.000 4.517) 4.517 2.277 ( 0.000 0.000 3.935) 3.935 2.277 ( 0.000 0.000 -2.600) 2.600 2.299 ( 0.000 0.000 0.203) 0.203 2.299 ( 0.000 0.000 0.203) 0.203 2.320 ( 0.000 0.000 4.048) 4.048 2.348 ( 0.000 0.000 0.036) 0.036 2.348 ( 0.000 0.000 0.036) 0.036 2.361 ( -0.000 -0.000 -1.403) 1.403 2.363 ( 0.000 0.000 -1.208) 1.208 2.399 ( 0.000 0.000 -3.279) 3.279 2.418 ( 0.000 0.000 -1.108) 1.108 2.418 ( 0.000 0.000 -1.108) 1.108 2.421 ( -0.000 -0.000 -3.573) 3.573 2.460 ( 0.000 0.000 -3.415) 3.415 2.460 ( 0.000 0.000 -3.415) 3.415 2.469 ( -0.000 -0.000 0.879) 0.879 2.469 ( 0.000 0.000 2.280) 2.280 2.497 ( 0.000 0.000 -2.707) 2.707 2.497 ( 0.000 0.000 -2.707) 2.707 2.562 ( 0.000 0.000 -4.197) 4.197 2.575 ( 0.000 0.000 -4.594) 4.594 2.609 ( -0.000 -0.000 -4.138) 4.138 2.609 ( 0.000 0.000 -4.138) 4.138 2.627 ( 0.000 0.000 -4.277) 4.277 2.653 ( 0.000 0.000 3.220) 3.220 2.759 ( 0.000 0.000 -1.882) 1.882 2.817 ( -0.000 -0.000 -5.990) 5.990 2.825 ( 0.000 0.000 -4.390) 4.390 2.825 ( 0.000 0.000 -4.390) 4.390 2.855 ( 0.000 0.000 -2.800) 2.800 2.907 ( -0.000 -0.000 3.878) 3.878 2.907 ( 0.000 0.000 3.878) 3.878 2.917 ( 0.000 0.000 6.869) 6.869 3.002 ( 0.000 0.000 3.121) 3.121 3.016 ( 0.000 0.000 4.817) 4.817 3.016 ( 0.000 0.000 4.817) 4.817 3.021 ( -0.000 -0.000 1.658) 1.658 3.084 ( 0.000 0.000 -4.404) 4.404 3.084 ( 0.000 0.000 -4.404) 4.404 3.115 ( 0.000 0.000 -3.580) 3.580 3.133 ( 0.000 0.000 2.970) 2.970 3.164 ( 0.000 0.000 -1.846) 1.846 3.164 ( 0.000 0.000 -1.846) 1.846 3.209 ( 0.000 0.000 -2.346) 2.346 3.225 ( 0.000 0.000 -5.463) 5.463 3.253 ( 0.000 0.000 -5.554) 5.554 3.277 ( 0.000 0.000 -4.338) 4.338 3.277 ( 0.000 0.000 -4.338) 4.338 3.334 ( 0.000 0.000 0.515) 0.515 3.334 ( -0.000 -0.000 0.434) 0.434 3.336 ( 0.000 0.000 -1.802) 1.802 3.336 ( 0.000 0.000 -1.802) 1.802 3.353 ( 0.000 0.000 1.509) 1.509 3.364 ( 0.000 0.000 -2.078) 2.078 3.382 ( 0.000 0.000 -2.314) 2.314 3.382 ( 0.000 0.000 -2.314) 2.314 3.458 ( 0.000 0.000 0.914) 0.914 3.487 ( 0.000 0.000 3.143) 3.143 3.492 ( 0.000 0.000 1.587) 1.587 3.492 ( 0.000 0.000 1.587) 1.587 3.495 ( 0.000 0.000 4.641) 4.641 3.495 ( -0.000 -0.000 4.641) 4.641 3.506 ( -0.000 -0.000 0.677) 0.677 3.552 ( 0.000 0.000 1.942) 1.942 3.568 ( 0.000 0.000 0.169) 0.169 3.568 ( 0.000 0.000 0.169) 0.169 3.594 ( 0.000 0.000 -1.095) 1.095 3.597 ( 0.000 0.000 0.005) 0.005 3.599 ( 0.000 0.000 -0.809) 0.809 3.611 ( 0.000 0.000 -0.941) 0.941 3.611 ( 0.000 0.000 -0.941) 0.941 3.625 ( 0.000 0.000 -1.301) 1.301 3.637 ( 0.000 0.000 -1.666) 1.666 3.688 ( 0.000 0.000 0.456) 0.456 3.693 ( -0.000 -0.000 0.984) 0.984 3.693 ( 0.000 0.000 0.984) 0.984 3.713 ( 0.000 0.000 4.201) 4.201 3.754 ( 0.000 0.000 -1.939) 1.939 3.761 ( 0.000 0.000 4.177) 4.177 3.761 ( 0.000 0.000 4.177) 4.177 3.811 ( 0.000 0.000 5.068) 5.068 3.814 ( 0.000 0.000 0.336) 0.336 3.814 ( 0.000 0.000 0.336) 0.336 3.848 ( 0.000 0.000 0.916) 0.916 3.854 ( 0.000 0.000 -0.730) 0.730 3.854 ( 0.000 0.000 -0.730) 0.730 3.866 ( -0.000 -0.000 0.641) 0.641 3.874 ( -0.000 -0.000 -2.216) 2.216 3.874 ( -0.000 -0.000 -2.280) 2.280 3.875 ( 0.000 0.000 -3.751) 3.751 3.875 ( 0.000 0.000 -3.751) 3.751 3.887 ( 0.000 0.000 -0.771) 0.771 3.902 ( 0.000 0.000 1.101) 1.101 3.922 ( 0.000 0.000 -0.958) 0.958 3.928 ( -0.000 -0.000 -1.500) 1.500 3.928 ( 0.000 0.000 -1.500) 1.500 3.933 ( 0.000 0.000 -0.222) 0.222 3.939 ( 0.000 0.000 -0.553) 0.553 3.943 ( -0.000 -0.000 -1.966) 1.966 3.943 ( -0.000 -0.000 -1.966) 1.966 3.958 ( 0.000 0.000 0.188) 0.188 3.961 ( 0.000 0.000 -2.256) 2.256 3.991 ( 0.000 0.000 0.402) 0.402 4.001 ( -0.000 -0.000 -0.083) 0.083 4.001 ( 0.000 0.000 -0.083) 0.083 4.004 ( 0.000 0.000 -4.688) 4.688 4.025 ( 0.000 0.000 -1.272) 1.272 4.035 ( -0.000 -0.000 -1.941) 1.941 4.035 ( 0.000 0.000 -1.941) 1.941 4.047 ( -0.000 -0.000 -1.543) 1.543 4.047 ( -0.000 -0.000 -1.543) 1.543 4.047 ( 0.000 0.000 -1.711) 1.711 4.183 ( 0.000 0.000 5.571) 5.571 4.197 ( -0.000 -0.000 1.608) 1.608 4.197 ( 0.000 0.000 1.608) 1.608 4.226 ( 0.000 0.000 2.899) 2.899 4.254 ( 0.000 0.000 2.000) 2.000 4.276 ( 0.000 0.000 0.653) 0.653 4.276 ( 0.000 0.000 0.653) 0.653 4.279 ( 0.000 0.000 1.441) 1.441 4.299 ( 0.000 0.000 1.908) 1.908 4.302 ( -0.000 -0.000 2.801) 2.801 4.302 ( 0.000 0.000 2.801) 2.801 4.341 ( 0.000 0.000 -0.157) 0.157 4.343 ( 0.000 0.000 2.343) 2.343 4.356 ( 0.000 0.000 3.638) 3.638 4.356 ( 0.000 0.000 3.638) 3.638 4.381 ( 0.000 0.000 -0.985) 0.985 4.393 ( 0.000 0.000 0.017) 0.017 4.396 ( -0.000 -0.000 1.651) 1.651 4.396 ( 0.000 0.000 4.278) 4.278 4.396 ( 0.000 0.000 4.278) 4.278 4.438 ( 0.000 0.000 -2.687) 2.687 4.455 ( 0.000 0.000 0.841) 0.841 4.457 ( -0.000 -0.000 2.791) 2.791 4.458 ( -0.000 -0.000 0.561) 0.561 4.458 ( 0.000 0.000 0.561) 0.561 4.551 ( 0.000 0.000 0.733) 0.733 4.566 ( 0.000 0.000 -0.727) 0.727 4.566 ( 0.000 0.000 -0.727) 0.727 4.635 ( 0.000 0.000 -2.561) 2.561 4.699 ( 0.000 0.000 -4.347) 4.347 4.699 ( 0.000 0.000 -4.347) 4.347 4.706 ( -0.000 -0.000 -5.055) 5.055 6.774 ( 0.000 0.000 0.975) 0.975 6.780 ( 0.000 0.000 0.168) 0.168 6.780 ( 0.000 0.000 0.168) 0.168 6.784 ( 0.000 0.000 0.470) 0.470 6.789 ( 0.000 0.000 0.339) 0.339 6.789 ( 0.000 0.000 0.339) 0.339 6.795 ( -0.000 -0.000 0.085) 0.085 6.803 ( 0.000 0.000 -0.281) 0.281 9.476 ( 0.000 0.000 1.713) 1.713 9.504 ( 0.000 0.000 0.304) 0.304 9.508 ( -0.000 -0.000 0.714) 0.714 9.508 ( 0.000 0.000 0.714) 0.714 9.534 ( 0.000 0.000 -0.902) 0.902 9.549 ( 0.000 0.000 2.212) 2.212 9.552 ( 0.000 0.000 -1.212) 1.212 9.556 ( 0.000 0.000 0.606) 0.606 9.556 ( 0.000 0.000 0.606) 0.606 9.568 ( 0.000 0.000 0.028) 0.028 9.568 ( 0.000 0.000 0.028) 0.028 9.572 ( -0.000 -0.000 0.478) 0.478 9.588 ( 0.000 0.000 0.119) 0.119 9.596 ( 0.000 0.000 -0.561) 0.561 9.596 ( 0.000 0.000 -0.561) 0.561 9.600 ( 0.000 0.000 -0.897) 0.897 9.664 ( 0.000 0.000 2.155) 2.155 9.677 ( 0.000 0.000 0.820) 0.820 9.677 ( 0.000 0.000 0.820) 0.820 9.707 ( 0.000 0.000 -0.419) 0.419 9.741 ( 0.000 0.000 -1.534) 1.534 9.745 ( 0.000 0.000 -1.778) 1.778 9.745 ( 0.000 0.000 -1.778) 1.778 9.759 ( 0.000 0.000 -2.060) 2.060 ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.471 ( -3.063 -3.063 -3.063) 5.306 1.471 ( -2.996 -2.996 -2.996) 5.190 1.471 ( -2.832 -2.832 -2.832) 4.905 1.471 ( 2.832 2.832 2.832) 4.905 1.471 ( 2.996 2.996 2.996) 5.190 1.471 ( 3.063 3.063 3.063) 5.306 1.614 ( -3.259 -3.259 -3.259) 5.645 1.614 ( -3.330 -3.330 -3.330) 5.767 1.614 ( -1.467 -1.467 -1.467) 2.540 1.614 ( 1.467 1.467 1.467) 2.540 1.614 ( 3.330 3.330 3.330) 5.767 1.614 ( 3.259 3.259 3.259) 5.645 1.907 ( -2.000 -2.000 -2.000) 3.465 1.907 ( -2.041 -2.041 -2.041) 3.536 1.907 ( -1.350 -1.350 -1.350) 2.339 1.907 ( 1.350 1.350 1.350) 2.339 1.907 ( 2.041 2.041 2.041) 3.536 1.907 ( 2.000 2.000 2.000) 3.465 2.062 ( -0.907 -0.907 -0.907) 1.570 2.062 ( -0.915 -0.915 -0.915) 1.585 2.062 ( -0.145 -0.145 -0.145) 0.251 2.062 ( 0.145 0.145 0.145) 0.251 2.062 ( 0.915 0.915 0.915) 1.585 2.062 ( 0.907 0.907 0.907) 1.570 2.063 ( -0.000 -0.000 -0.000) 0.000 2.063 ( -0.000 -0.000 -0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.194 ( -0.000 -0.000 -0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.207 ( -2.917 -2.917 -2.917) 5.052 2.207 ( -2.970 -2.970 -2.970) 5.144 2.207 ( -0.981 -0.981 -0.981) 1.698 2.207 ( 0.981 0.981 0.981) 1.698 2.207 ( 2.970 2.970 2.970) 5.144 2.207 ( 2.917 2.917 2.917) 5.052 2.359 ( -1.309 -1.309 -1.309) 2.267 2.359 ( -0.982 -0.982 -0.982) 1.701 2.359 ( -0.868 -0.868 -0.868) 1.504 2.359 ( 0.868 0.868 0.868) 1.504 2.359 ( 0.982 0.982 0.982) 1.701 2.359 ( 1.309 1.309 1.309) 2.267 2.379 ( -2.289 -2.289 -2.289) 3.965 2.379 ( -2.322 -2.322 -2.322) 4.022 2.379 ( -1.832 -1.832 -1.832) 3.173 2.379 ( 1.832 1.832 1.832) 3.173 2.379 ( 2.322 2.322 2.322) 4.022 2.379 ( 2.289 2.289 2.289) 3.965 2.404 ( -0.000 -0.000 -0.000) 0.000 2.404 ( -0.000 -0.000 -0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.484 ( -0.000 -0.000 -0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.532 ( -2.130 -2.130 -2.130) 3.689 2.532 ( -1.508 -1.508 -1.508) 2.611 2.532 ( -1.343 -1.343 -1.343) 2.326 2.532 ( 1.343 1.343 1.343) 2.326 2.532 ( 1.508 1.508 1.508) 2.611 2.532 ( 2.130 2.130 2.130) 3.689 2.732 ( -2.009 -2.009 -2.009) 3.479 2.732 ( -1.991 -1.991 -1.991) 3.449 2.732 ( -1.925 -1.925 -1.925) 3.334 2.732 ( 1.925 1.925 1.925) 3.334 2.732 ( 1.991 1.991 1.991) 3.449 2.732 ( 2.009 2.009 2.009) 3.479 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.045 ( -1.822 -1.822 -1.822) 3.155 3.045 ( -1.822 -1.822 -1.822) 3.155 3.045 ( -1.819 -1.819 -1.819) 3.150 3.045 ( 1.819 1.819 1.819) 3.150 3.045 ( 1.822 1.822 1.822) 3.155 3.045 ( 1.822 1.822 1.822) 3.155 3.139 ( -0.000 -0.000 -0.000) 0.000 3.139 ( -0.000 -0.000 -0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.176 ( -0.406 -0.406 -0.406) 0.702 3.176 ( -0.406 -0.406 -0.406) 0.702 3.176 ( -0.405 -0.405 -0.405) 0.702 3.176 ( 0.405 0.405 0.405) 0.702 3.176 ( 0.406 0.406 0.406) 0.702 3.176 ( 0.406 0.406 0.406) 0.702 3.323 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.346 ( -0.522 -0.522 -0.522) 0.904 3.346 ( -0.532 -0.532 -0.532) 0.922 3.346 ( -0.359 -0.359 -0.359) 0.622 3.346 ( 0.359 0.359 0.359) 0.622 3.346 ( 0.532 0.532 0.532) 0.922 3.346 ( 0.522 0.522 0.522) 0.904 3.521 ( -1.480 -1.480 -1.480) 2.563 3.521 ( -1.465 -1.465 -1.465) 2.537 3.521 ( -1.412 -1.412 -1.412) 2.446 3.521 ( 1.412 1.412 1.412) 2.446 3.521 ( 1.465 1.465 1.465) 2.537 3.521 ( 1.480 1.480 1.480) 2.563 3.567 ( -0.000 -0.000 -0.000) 0.000 3.567 ( -0.000 -0.000 -0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.577 ( -0.830 -0.830 -0.830) 1.437 3.577 ( -0.760 -0.760 -0.760) 1.316 3.577 ( -0.684 -0.684 -0.684) 1.185 3.577 ( 0.684 0.684 0.684) 1.185 3.577 ( 0.760 0.760 0.760) 1.316 3.577 ( 0.830 0.830 0.830) 1.437 3.716 ( -1.739 -1.739 -1.739) 3.012 3.716 ( -1.717 -1.717 -1.717) 2.975 3.716 ( -1.648 -1.648 -1.648) 2.854 3.716 ( 1.648 1.648 1.648) 2.854 3.716 ( 1.717 1.717 1.717) 2.975 3.716 ( 1.739 1.739 1.739) 3.012 3.793 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.854 ( -0.449 -0.449 -0.449) 0.778 3.854 ( -0.449 -0.449 -0.449) 0.777 3.854 ( -0.448 -0.448 -0.448) 0.777 3.854 ( 0.448 0.448 0.448) 0.777 3.854 ( 0.449 0.449 0.449) 0.777 3.854 ( 0.449 0.449 0.449) 0.778 3.896 ( -1.579 -1.579 -1.579) 2.735 3.896 ( -1.323 -1.323 -1.323) 2.292 3.896 ( -1.169 -1.169 -1.169) 2.025 3.896 ( 1.169 1.169 1.169) 2.025 3.896 ( 1.323 1.323 1.323) 2.292 3.896 ( 1.579 1.579 1.579) 2.735 3.932 ( -0.635 -0.635 -0.635) 1.100 3.932 ( -0.640 -0.640 -0.640) 1.108 3.932 ( -0.570 -0.570 -0.570) 0.988 3.932 ( 0.570 0.570 0.570) 0.988 3.932 ( 0.640 0.640 0.640) 1.108 3.932 ( 0.635 0.635 0.635) 1.100 4.001 ( -0.962 -0.962 -0.962) 1.667 4.001 ( -0.976 -0.976 -0.976) 1.691 4.001 ( -0.770 -0.770 -0.770) 1.333 4.001 ( 0.770 0.770 0.770) 1.333 4.001 ( 0.976 0.976 0.976) 1.691 4.001 ( 0.962 0.962 0.962) 1.667 4.020 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.278 ( -0.938 -0.938 -0.938) 1.625 4.278 ( -0.953 -0.953 -0.953) 1.650 4.278 ( -0.732 -0.732 -0.732) 1.268 4.278 ( 0.732 0.732 0.732) 1.268 4.278 ( 0.953 0.953 0.953) 1.650 4.278 ( 0.938 0.938 0.938) 1.625 4.346 ( -1.185 -1.185 -1.185) 2.053 4.346 ( -0.812 -0.812 -0.812) 1.407 4.346 ( -0.727 -0.727 -0.727) 1.260 4.346 ( 0.727 0.727 0.727) 1.260 4.346 ( 0.812 0.812 0.812) 1.407 4.346 ( 1.185 1.185 1.185) 2.053 4.407 ( -0.650 -0.650 -0.650) 1.126 4.407 ( -0.461 -0.461 -0.461) 0.799 4.407 ( -0.411 -0.411 -0.411) 0.711 4.407 ( 0.411 0.411 0.411) 0.711 4.407 ( 0.461 0.461 0.461) 0.799 4.407 ( 0.650 0.650 0.650) 1.126 4.450 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.584 ( -2.671 -2.671 -2.671) 4.626 4.584 ( -2.278 -2.278 -2.278) 3.945 4.584 ( -2.016 -2.016 -2.016) 3.492 4.584 ( 2.016 2.016 2.016) 3.492 4.584 ( 2.278 2.278 2.278) 3.945 4.584 ( 2.671 2.671 2.671) 4.626 4.617 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.793 ( -0.306 -0.306 -0.306) 0.531 6.793 ( -0.313 -0.313 -0.313) 0.543 6.793 ( -0.185 -0.185 -0.185) 0.320 6.793 ( 0.185 0.185 0.185) 0.320 6.793 ( 0.313 0.313 0.313) 0.543 6.793 ( 0.306 0.306 0.306) 0.531 9.516 ( -0.869 -0.869 -0.869) 1.505 9.516 ( -0.736 -0.736 -0.736) 1.275 9.516 ( -0.651 -0.651 -0.651) 1.127 9.516 ( 0.651 0.651 0.651) 1.127 9.516 ( 0.736 0.736 0.736) 1.275 9.516 ( 0.869 0.869 0.869) 1.505 9.568 ( 0.000 0.000 0.000) 0.000 9.568 ( 0.000 0.000 0.000) 0.000 9.568 ( 0.000 0.000 0.000) 0.000 9.568 ( 0.000 0.000 0.000) 0.000 9.585 ( -0.531 -0.531 -0.531) 0.919 9.585 ( -0.297 -0.297 -0.297) 0.515 9.585 ( -0.281 -0.281 -0.281) 0.487 9.585 ( 0.281 0.281 0.281) 0.487 9.585 ( 0.297 0.297 0.297) 0.515 9.585 ( 0.531 0.531 0.531) 0.919 9.700 ( -0.000 -0.000 -0.000) 0.000 9.700 ( 0.000 0.000 0.000) 0.000 9.711 ( -0.996 -0.996 -0.996) 1.726 9.711 ( -1.018 -1.018 -1.018) 1.763 9.711 ( -0.618 -0.618 -0.618) 1.071 9.711 ( 0.618 0.618 0.618) 1.071 9.711 ( 1.018 1.018 1.018) 1.763 9.711 ( 0.996 0.996 0.996) 1.726 =================== 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 10.0 786.718 786.718 786.718 0.000 0.000 0.000 3/13824 20.0 70.132 70.132 70.132 0.000 0.000 0.000 3/13824 30.0 21.306 21.306 21.306 0.000 0.000 0.000 3/13824 40.0 10.639 10.639 10.639 0.000 0.000 0.000 3/13824 50.0 6.791 6.791 6.791 0.000 0.000 0.000 3/13824 60.0 4.946 4.946 4.946 0.000 0.000 0.000 3/13824 70.0 3.892 3.892 3.892 0.000 0.000 0.000 3/13824 80.0 3.216 3.216 3.216 0.000 0.000 0.000 3/13824 90.0 2.746 2.746 2.746 0.000 0.000 0.000 3/13824 100.0 2.401 2.401 2.401 0.000 0.000 0.000 3/13824 110.0 2.136 2.136 2.136 0.000 0.000 0.000 3/13824 120.0 1.925 1.925 1.925 0.000 0.000 0.000 3/13824 130.0 1.754 1.754 1.754 0.000 0.000 0.000 3/13824 140.0 1.612 1.612 1.612 0.000 0.000 0.000 3/13824 150.0 1.492 1.492 1.492 0.000 0.000 0.000 3/13824 160.0 1.390 1.390 1.390 0.000 0.000 0.000 3/13824 170.0 1.301 1.301 1.301 0.000 0.000 0.000 3/13824 180.0 1.222 1.222 1.222 0.000 0.000 0.000 3/13824 190.0 1.154 1.154 1.154 0.000 0.000 0.000 3/13824 200.0 1.092 1.092 1.092 0.000 0.000 0.000 3/13824 210.0 1.037 1.037 1.037 0.000 0.000 0.000 3/13824 220.0 0.987 0.987 0.987 0.000 0.000 0.000 3/13824 230.0 0.942 0.942 0.942 0.000 0.000 0.000 3/13824 240.0 0.901 0.901 0.901 0.000 0.000 0.000 3/13824 250.0 0.864 0.864 0.864 0.000 0.000 0.000 3/13824 260.0 0.829 0.829 0.829 0.000 0.000 0.000 3/13824 270.0 0.798 0.798 0.798 0.000 0.000 0.000 3/13824 280.0 0.768 0.768 0.768 0.000 0.000 0.000 3/13824 290.0 0.741 0.741 0.741 0.000 0.000 0.000 3/13824 300.0 0.716 0.716 0.716 0.000 0.000 0.000 3/13824 310.0 0.692 0.692 0.692 0.000 0.000 0.000 3/13824 320.0 0.670 0.670 0.670 0.000 0.000 0.000 3/13824 330.0 0.649 0.649 0.649 0.000 0.000 0.000 3/13824 340.0 0.630 0.630 0.630 0.000 0.000 0.000 3/13824 350.0 0.611 0.611 0.611 0.000 0.000 0.000 3/13824 360.0 0.594 0.594 0.594 0.000 0.000 0.000 3/13824 370.0 0.578 0.578 0.578 0.000 0.000 0.000 3/13824 380.0 0.562 0.562 0.562 0.000 0.000 0.000 3/13824 390.0 0.547 0.547 0.547 0.000 0.000 0.000 3/13824 400.0 0.534 0.534 0.534 0.000 0.000 0.000 3/13824 410.0 0.520 0.520 0.520 0.000 0.000 0.000 3/13824 420.0 0.508 0.508 0.508 0.000 0.000 0.000 3/13824 430.0 0.496 0.496 0.496 0.000 0.000 0.000 3/13824 440.0 0.484 0.484 0.484 0.000 0.000 0.000 3/13824 450.0 0.474 0.474 0.474 0.000 0.000 0.000 3/13824 460.0 0.463 0.463 0.463 0.000 0.000 0.000 3/13824 470.0 0.453 0.453 0.453 0.000 0.000 0.000 3/13824 480.0 0.444 0.444 0.444 0.000 0.000 0.000 3/13824 490.0 0.435 0.435 0.435 0.000 0.000 0.000 3/13824 500.0 0.426 0.426 0.426 0.000 0.000 0.000 3/13824 510.0 0.417 0.417 0.417 0.000 0.000 0.000 3/13824 520.0 0.409 0.409 0.409 0.000 0.000 0.000 3/13824 530.0 0.402 0.402 0.402 0.000 0.000 0.000 3/13824 540.0 0.394 0.394 0.394 0.000 0.000 0.000 3/13824 550.0 0.387 0.387 0.387 0.000 0.000 0.000 3/13824 560.0 0.380 0.380 0.380 0.000 0.000 0.000 3/13824 570.0 0.373 0.373 0.373 0.000 0.000 0.000 3/13824 580.0 0.367 0.367 0.367 0.000 0.000 0.000 3/13824 590.0 0.360 0.360 0.360 0.000 0.000 0.000 3/13824 600.0 0.354 0.354 0.354 0.000 0.000 0.000 3/13824 610.0 0.349 0.349 0.349 0.000 0.000 0.000 3/13824 620.0 0.343 0.343 0.343 0.000 0.000 0.000 3/13824 630.0 0.337 0.337 0.337 0.000 0.000 0.000 3/13824 640.0 0.332 0.332 0.332 0.000 0.000 0.000 3/13824 650.0 0.327 0.327 0.327 0.000 0.000 0.000 3/13824 660.0 0.322 0.322 0.322 0.000 0.000 0.000 3/13824 670.0 0.317 0.317 0.317 0.000 0.000 0.000 3/13824 680.0 0.313 0.313 0.313 0.000 0.000 0.000 3/13824 690.0 0.308 0.308 0.308 0.000 0.000 0.000 3/13824 700.0 0.304 0.304 0.304 0.000 0.000 0.000 3/13824 710.0 0.299 0.299 0.299 0.000 0.000 0.000 3/13824 720.0 0.295 0.295 0.295 0.000 0.000 0.000 3/13824 730.0 0.291 0.291 0.291 0.000 0.000 0.000 3/13824 740.0 0.287 0.287 0.287 0.000 0.000 0.000 3/13824 750.0 0.283 0.283 0.283 0.000 0.000 0.000 3/13824 760.0 0.280 0.280 0.280 0.000 0.000 0.000 3/13824 770.0 0.276 0.276 0.276 0.000 0.000 0.000 3/13824 780.0 0.272 0.272 0.272 0.000 0.000 0.000 3/13824 790.0 0.269 0.269 0.269 0.000 0.000 0.000 3/13824 800.0 0.266 0.266 0.266 0.000 0.000 0.000 3/13824 810.0 0.262 0.262 0.262 0.000 0.000 0.000 3/13824 820.0 0.259 0.259 0.259 0.000 0.000 0.000 3/13824 830.0 0.256 0.256 0.256 0.000 0.000 0.000 3/13824 840.0 0.253 0.253 0.253 0.000 0.000 0.000 3/13824 850.0 0.250 0.250 0.250 0.000 0.000 0.000 3/13824 860.0 0.247 0.247 0.247 0.000 0.000 0.000 3/13824 870.0 0.244 0.244 0.244 0.000 0.000 0.000 3/13824 880.0 0.241 0.241 0.241 0.000 0.000 0.000 3/13824 890.0 0.239 0.239 0.239 0.000 0.000 0.000 3/13824 900.0 0.236 0.236 0.236 0.000 0.000 0.000 3/13824 910.0 0.233 0.233 0.233 0.000 0.000 0.000 3/13824 920.0 0.231 0.231 0.231 0.000 0.000 0.000 3/13824 930.0 0.228 0.228 0.228 0.000 0.000 0.000 3/13824 940.0 0.226 0.226 0.226 0.000 0.000 0.000 3/13824 950.0 0.224 0.224 0.224 0.000 0.000 0.000 3/13824 960.0 0.221 0.221 0.221 0.000 0.000 0.000 3/13824 970.0 0.219 0.219 0.219 0.000 0.000 0.000 3/13824 980.0 0.217 0.217 0.217 0.000 0.000 0.000 3/13824 990.0 0.214 0.214 0.214 0.000 0.000 0.000 3/13824 1000.0 0.212 0.212 0.212 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 01:30:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|