----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:23:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.016003299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.016003299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.016003299999999 Atomic positions (fractional): *1 As 0.11050205429847 0.11050205429847 0.11050205429847 74.922 2 As 0.38949794570154 0.88949794570153 0.61050205429847 74.922 3 As 0.61050205429847 0.38949794570154 0.88949794570153 74.922 4 As 0.88949794570153 0.61050205429847 0.38949794570154 74.922 5 As 0.88949794570153 0.88949794570153 0.88949794570153 74.922 6 As 0.61050205429847 0.11050205429847 0.38949794570154 74.922 7 As 0.38949794570154 0.61050205429847 0.11050205429847 74.922 8 As 0.11050205429847 0.38949794570154 0.61050205429847 74.922 *9 As 0.44635811858084 0.44635811858084 0.44635811858084 74.922 10 As 0.05364188141916 0.55364188141916 0.94635811858084 74.922 11 As 0.94635811858084 0.05364188141916 0.55364188141916 74.922 12 As 0.55364188141916 0.94635811858084 0.05364188141916 74.922 13 As 0.55364188141916 0.55364188141916 0.55364188141916 74.922 14 As 0.94635811858084 0.44635811858084 0.05364188141916 74.922 15 As 0.05364188141916 0.94635811858084 0.44635811858084 74.922 16 As 0.44635811858084 0.05364188141916 0.94635811858084 74.922 *17 I 0.18898284536313 0.44330758412594 0.25955701564177 126.904 18 I 0.25955701564177 0.18898284536313 0.44330758412594 126.904 19 I 0.44330758412594 0.25955701564177 0.18898284536313 126.904 20 I 0.05669241587406 0.74044298435823 0.68898284536313 126.904 21 I 0.75955701564177 0.31101715463688 0.55669241587406 126.904 22 I 0.55669241587406 0.75955701564177 0.31101715463688 126.904 23 I 0.24044298435823 0.81101715463687 0.94330758412594 126.904 24 I 0.74044298435823 0.68898284536313 0.05669241587406 126.904 25 I 0.94330758412594 0.24044298435823 0.81101715463687 126.904 26 I 0.68898284536313 0.05669241587406 0.74044298435823 126.904 27 I 0.81101715463687 0.94330758412594 0.24044298435823 126.904 28 I 0.31101715463688 0.55669241587406 0.75955701564177 126.904 29 I 0.81101715463687 0.55669241587406 0.74044298435823 126.904 30 I 0.74044298435823 0.81101715463687 0.55669241587406 126.904 31 I 0.55669241587406 0.74044298435823 0.81101715463687 126.904 32 I 0.94330758412594 0.25955701564177 0.31101715463688 126.904 33 I 0.24044298435823 0.68898284536313 0.44330758412594 126.904 34 I 0.44330758412594 0.24044298435823 0.68898284536313 126.904 35 I 0.75955701564177 0.18898284536313 0.05669241587406 126.904 36 I 0.25955701564177 0.31101715463688 0.94330758412594 126.904 37 I 0.05669241587406 0.75955701564177 0.18898284536313 126.904 38 I 0.31101715463688 0.94330758412594 0.25955701564177 126.904 39 I 0.18898284536313 0.05669241587406 0.75955701564177 126.904 40 I 0.68898284536313 0.44330758412594 0.24044298435823 126.904 *41 Hg 0.22346702108013 0.22346702108013 0.22346702108013 200.590 42 Hg 0.27653297891987 0.77653297891987 0.72346702108013 200.590 43 Hg 0.72346702108013 0.27653297891987 0.77653297891987 200.590 44 Hg 0.77653297891987 0.72346702108013 0.27653297891987 200.590 45 Hg 0.77653297891987 0.77653297891987 0.77653297891987 200.590 46 Hg 0.72346702108013 0.22346702108013 0.27653297891987 200.590 47 Hg 0.27653297891987 0.72346702108013 0.22346702108013 200.590 48 Hg 0.22346702108013 0.27653297891987 0.72346702108013 200.590 *49 Hg 0.03678244244885 0.00877560907289 0.26033376972905 200.590 50 Hg 0.26033376972905 0.03678244244885 0.00877560907289 200.590 51 Hg 0.00877560907289 0.26033376972905 0.03678244244885 200.590 52 Hg 0.49122439092711 0.73966623027095 0.53678244244885 200.590 53 Hg 0.76033376972905 0.46321755755115 0.99122439092711 200.590 54 Hg 0.99122439092711 0.76033376972905 0.46321755755115 200.590 55 Hg 0.23966623027094 0.96321755755115 0.50877560907289 200.590 56 Hg 0.73966623027095 0.53678244244885 0.49122439092711 200.590 57 Hg 0.50877560907289 0.23966623027094 0.96321755755115 200.590 58 Hg 0.53678244244885 0.49122439092711 0.73966623027095 200.590 59 Hg 0.96321755755115 0.50877560907289 0.23966623027094 200.590 60 Hg 0.46321755755115 0.99122439092711 0.76033376972905 200.590 61 Hg 0.96321755755115 0.99122439092711 0.73966623027095 200.590 62 Hg 0.73966623027095 0.96321755755115 0.99122439092711 200.590 63 Hg 0.99122439092711 0.73966623027095 0.96321755755115 200.590 64 Hg 0.50877560907289 0.26033376972905 0.46321755755115 200.590 65 Hg 0.23966623027094 0.53678244244885 0.00877560907289 200.590 66 Hg 0.00877560907289 0.23966623027094 0.53678244244885 200.590 67 Hg 0.76033376972905 0.03678244244885 0.49122439092711 200.590 68 Hg 0.26033376972905 0.46321755755115 0.50877560907289 200.590 69 Hg 0.49122439092711 0.76033376972905 0.03678244244885 200.590 70 Hg 0.46321755755115 0.50877560907289 0.26033376972905 200.590 71 Hg 0.03678244244885 0.49122439092711 0.76033376972905 200.590 72 Hg 0.53678244244885 0.00877560907289 0.23966623027094 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.016003299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.016003299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.016003299999999 Atomic positions (fractional): *1 As 0.11050205429847 0.11050205429847 0.11050205429847 74.922 > 1 2 As 0.38949794570154 0.88949794570153 0.61050205429847 74.922 > 2 3 As 0.61050205429847 0.38949794570154 0.88949794570153 74.922 > 3 4 As 0.88949794570153 0.61050205429847 0.38949794570154 74.922 > 4 5 As 0.88949794570153 0.88949794570153 0.88949794570153 74.922 > 5 6 As 0.61050205429847 0.11050205429847 0.38949794570154 74.922 > 6 7 As 0.38949794570154 0.61050205429847 0.11050205429847 74.922 > 7 8 As 0.11050205429847 0.38949794570154 0.61050205429847 74.922 > 8 *9 As 0.44635811858084 0.44635811858084 0.44635811858084 74.922 > 9 10 As 0.05364188141916 0.55364188141916 0.94635811858084 74.922 > 10 11 As 0.94635811858084 0.05364188141916 0.55364188141916 74.922 > 11 12 As 0.55364188141916 0.94635811858084 0.05364188141916 74.922 > 12 13 As 0.55364188141916 0.55364188141916 0.55364188141916 74.922 > 13 14 As 0.94635811858084 0.44635811858084 0.05364188141916 74.922 > 14 15 As 0.05364188141916 0.94635811858084 0.44635811858084 74.922 > 15 16 As 0.44635811858084 0.05364188141916 0.94635811858084 74.922 > 16 *17 I 0.18898284536313 0.44330758412594 0.25955701564177 126.904 > 17 18 I 0.25955701564177 0.18898284536313 0.44330758412594 126.904 > 18 19 I 0.44330758412594 0.25955701564177 0.18898284536313 126.904 > 19 20 I 0.05669241587406 0.74044298435823 0.68898284536313 126.904 > 20 21 I 0.75955701564177 0.31101715463688 0.55669241587406 126.904 > 21 22 I 0.55669241587406 0.75955701564177 0.31101715463688 126.904 > 22 23 I 0.24044298435823 0.81101715463687 0.94330758412594 126.904 > 23 24 I 0.74044298435823 0.68898284536313 0.05669241587406 126.904 > 24 25 I 0.94330758412594 0.24044298435823 0.81101715463687 126.904 > 25 26 I 0.68898284536313 0.05669241587406 0.74044298435823 126.904 > 26 27 I 0.81101715463687 0.94330758412594 0.24044298435823 126.904 > 27 28 I 0.31101715463688 0.55669241587406 0.75955701564177 126.904 > 28 29 I 0.81101715463687 0.55669241587406 0.74044298435823 126.904 > 29 30 I 0.74044298435823 0.81101715463687 0.55669241587406 126.904 > 30 31 I 0.55669241587406 0.74044298435823 0.81101715463687 126.904 > 31 32 I 0.94330758412594 0.25955701564177 0.31101715463688 126.904 > 32 33 I 0.24044298435823 0.68898284536313 0.44330758412594 126.904 > 33 34 I 0.44330758412594 0.24044298435823 0.68898284536313 126.904 > 34 35 I 0.75955701564177 0.18898284536313 0.05669241587406 126.904 > 35 36 I 0.25955701564177 0.31101715463688 0.94330758412594 126.904 > 36 37 I 0.05669241587406 0.75955701564177 0.18898284536313 126.904 > 37 38 I 0.31101715463688 0.94330758412594 0.25955701564177 126.904 > 38 39 I 0.18898284536313 0.05669241587406 0.75955701564177 126.904 > 39 40 I 0.68898284536313 0.44330758412594 0.24044298435823 126.904 > 40 *41 Hg 0.22346702108013 0.22346702108013 0.22346702108013 200.590 > 41 42 Hg 0.27653297891987 0.77653297891987 0.72346702108013 200.590 > 42 43 Hg 0.72346702108013 0.27653297891987 0.77653297891987 200.590 > 43 44 Hg 0.77653297891987 0.72346702108013 0.27653297891987 200.590 > 44 45 Hg 0.77653297891987 0.77653297891987 0.77653297891987 200.590 > 45 46 Hg 0.72346702108013 0.22346702108013 0.27653297891987 200.590 > 46 47 Hg 0.27653297891987 0.72346702108013 0.22346702108013 200.590 > 47 48 Hg 0.22346702108013 0.27653297891987 0.72346702108013 200.590 > 48 *49 Hg 0.03678244244885 0.00877560907289 0.26033376972905 200.590 > 49 50 Hg 0.26033376972905 0.03678244244885 0.00877560907289 200.590 > 50 51 Hg 0.00877560907289 0.26033376972905 0.03678244244885 200.590 > 51 52 Hg 0.49122439092711 0.73966623027095 0.53678244244885 200.590 > 52 53 Hg 0.76033376972905 0.46321755755115 0.99122439092711 200.590 > 53 54 Hg 0.99122439092711 0.76033376972905 0.46321755755115 200.590 > 54 55 Hg 0.23966623027094 0.96321755755115 0.50877560907289 200.590 > 55 56 Hg 0.73966623027095 0.53678244244885 0.49122439092711 200.590 > 56 57 Hg 0.50877560907289 0.23966623027094 0.96321755755115 200.590 > 57 58 Hg 0.53678244244885 0.49122439092711 0.73966623027095 200.590 > 58 59 Hg 0.96321755755115 0.50877560907289 0.23966623027094 200.590 > 59 60 Hg 0.46321755755115 0.99122439092711 0.76033376972905 200.590 > 60 61 Hg 0.96321755755115 0.99122439092711 0.73966623027095 200.590 > 61 62 Hg 0.73966623027095 0.96321755755115 0.99122439092711 200.590 > 62 63 Hg 0.99122439092711 0.73966623027095 0.96321755755115 200.590 > 63 64 Hg 0.50877560907289 0.26033376972905 0.46321755755115 200.590 > 64 65 Hg 0.23966623027094 0.53678244244885 0.00877560907289 200.590 > 65 66 Hg 0.00877560907289 0.23966623027094 0.53678244244885 200.590 > 66 67 Hg 0.76033376972905 0.03678244244885 0.49122439092711 200.590 > 67 68 Hg 0.26033376972905 0.46321755755115 0.50877560907289 200.590 > 68 69 Hg 0.49122439092711 0.76033376972905 0.03678244244885 200.590 > 69 70 Hg 0.46321755755115 0.50877560907289 0.26033376972905 200.590 > 70 71 Hg 0.03678244244885 0.49122439092711 0.76033376972905 200.590 > 71 72 Hg 0.53678244244885 0.00877560907289 0.23966623027094 200.590 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.016003299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.016003299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.016003299999999 Atomic positions (fractional): *1 As 0.11050205429847 0.11050205429847 0.11050205429847 74.922 > 1 2 As 0.38949794570154 0.88949794570153 0.61050205429847 74.922 > 2 3 As 0.61050205429847 0.38949794570154 0.88949794570153 74.922 > 3 4 As 0.88949794570153 0.61050205429847 0.38949794570154 74.922 > 4 5 As 0.88949794570153 0.88949794570153 0.88949794570153 74.922 > 5 6 As 0.61050205429847 0.11050205429847 0.38949794570154 74.922 > 6 7 As 0.38949794570154 0.61050205429847 0.11050205429847 74.922 > 7 8 As 0.11050205429847 0.38949794570154 0.61050205429847 74.922 > 8 *9 As 0.44635811858084 0.44635811858084 0.44635811858084 74.922 > 9 10 As 0.05364188141916 0.55364188141916 0.94635811858084 74.922 > 10 11 As 0.94635811858084 0.05364188141916 0.55364188141916 74.922 > 11 12 As 0.55364188141916 0.94635811858084 0.05364188141916 74.922 > 12 13 As 0.55364188141916 0.55364188141916 0.55364188141916 74.922 > 13 14 As 0.94635811858084 0.44635811858084 0.05364188141916 74.922 > 14 15 As 0.05364188141916 0.94635811858084 0.44635811858084 74.922 > 15 16 As 0.44635811858084 0.05364188141916 0.94635811858084 74.922 > 16 *17 I 0.18898284536313 0.44330758412594 0.25955701564177 126.904 > 17 18 I 0.25955701564177 0.18898284536313 0.44330758412594 126.904 > 18 19 I 0.44330758412594 0.25955701564177 0.18898284536313 126.904 > 19 20 I 0.05669241587406 0.74044298435823 0.68898284536313 126.904 > 20 21 I 0.75955701564177 0.31101715463688 0.55669241587406 126.904 > 21 22 I 0.55669241587406 0.75955701564177 0.31101715463688 126.904 > 22 23 I 0.24044298435823 0.81101715463687 0.94330758412594 126.904 > 23 24 I 0.74044298435823 0.68898284536313 0.05669241587406 126.904 > 24 25 I 0.94330758412594 0.24044298435823 0.81101715463687 126.904 > 25 26 I 0.68898284536313 0.05669241587406 0.74044298435823 126.904 > 26 27 I 0.81101715463687 0.94330758412594 0.24044298435823 126.904 > 27 28 I 0.31101715463688 0.55669241587406 0.75955701564177 126.904 > 28 29 I 0.81101715463687 0.55669241587406 0.74044298435823 126.904 > 29 30 I 0.74044298435823 0.81101715463687 0.55669241587406 126.904 > 30 31 I 0.55669241587406 0.74044298435823 0.81101715463687 126.904 > 31 32 I 0.94330758412594 0.25955701564177 0.31101715463688 126.904 > 32 33 I 0.24044298435823 0.68898284536313 0.44330758412594 126.904 > 33 34 I 0.44330758412594 0.24044298435823 0.68898284536313 126.904 > 34 35 I 0.75955701564177 0.18898284536313 0.05669241587406 126.904 > 35 36 I 0.25955701564177 0.31101715463688 0.94330758412594 126.904 > 36 37 I 0.05669241587406 0.75955701564177 0.18898284536313 126.904 > 37 38 I 0.31101715463688 0.94330758412594 0.25955701564177 126.904 > 38 39 I 0.18898284536313 0.05669241587406 0.75955701564177 126.904 > 39 40 I 0.68898284536313 0.44330758412594 0.24044298435823 126.904 > 40 *41 Hg 0.22346702108013 0.22346702108013 0.22346702108013 200.590 > 41 42 Hg 0.27653297891987 0.77653297891987 0.72346702108013 200.590 > 42 43 Hg 0.72346702108013 0.27653297891987 0.77653297891987 200.590 > 43 44 Hg 0.77653297891987 0.72346702108013 0.27653297891987 200.590 > 44 45 Hg 0.77653297891987 0.77653297891987 0.77653297891987 200.590 > 45 46 Hg 0.72346702108013 0.22346702108013 0.27653297891987 200.590 > 46 47 Hg 0.27653297891987 0.72346702108013 0.22346702108013 200.590 > 47 48 Hg 0.22346702108013 0.27653297891987 0.72346702108013 200.590 > 48 *49 Hg 0.03678244244885 0.00877560907289 0.26033376972905 200.590 > 49 50 Hg 0.26033376972905 0.03678244244885 0.00877560907289 200.590 > 50 51 Hg 0.00877560907289 0.26033376972905 0.03678244244885 200.590 > 51 52 Hg 0.49122439092711 0.73966623027095 0.53678244244885 200.590 > 52 53 Hg 0.76033376972905 0.46321755755115 0.99122439092711 200.590 > 53 54 Hg 0.99122439092711 0.76033376972905 0.46321755755115 200.590 > 54 55 Hg 0.23966623027094 0.96321755755115 0.50877560907289 200.590 > 55 56 Hg 0.73966623027095 0.53678244244885 0.49122439092711 200.590 > 56 57 Hg 0.50877560907289 0.23966623027094 0.96321755755115 200.590 > 57 58 Hg 0.53678244244885 0.49122439092711 0.73966623027095 200.590 > 58 59 Hg 0.96321755755115 0.50877560907289 0.23966623027094 200.590 > 59 60 Hg 0.46321755755115 0.99122439092711 0.76033376972905 200.590 > 60 61 Hg 0.96321755755115 0.99122439092711 0.73966623027095 200.590 > 61 62 Hg 0.73966623027095 0.96321755755115 0.99122439092711 200.590 > 62 63 Hg 0.99122439092711 0.73966623027095 0.96321755755115 200.590 > 63 64 Hg 0.50877560907289 0.26033376972905 0.46321755755115 200.590 > 64 65 Hg 0.23966623027094 0.53678244244885 0.00877560907289 200.590 > 65 66 Hg 0.00877560907289 0.23966623027094 0.53678244244885 200.590 > 66 67 Hg 0.76033376972905 0.03678244244885 0.49122439092711 200.590 > 67 68 Hg 0.26033376972905 0.46321755755115 0.50877560907289 200.590 > 68 69 Hg 0.49122439092711 0.76033376972905 0.03678244244885 200.590 > 69 70 Hg 0.46321755755115 0.50877560907289 0.26033376972905 200.590 > 70 71 Hg 0.03678244244885 0.49122439092711 0.76033376972905 200.590 > 71 72 Hg 0.53678244244885 0.00877560907289 0.23966623027094 200.590 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9468381 0.0000000 0.0000000 0.0000000 11.9468381 0.0000000 0.0000000 0.0000000 11.9468381 -------------------------- Born effective charges -------------------------- 1 As -0.8238342 0.0302771 0.1843296 0.1843296 -0.8238342 0.0302771 0.0302771 0.1843296 -0.8238342 2 As -0.8238342 0.0302771 -0.1843296 0.1843296 -0.8238342 -0.0302771 -0.0302771 -0.1843296 -0.8238342 3 As -0.8238342 -0.0302771 -0.1843296 -0.1843296 -0.8238342 0.0302771 -0.0302771 0.1843296 -0.8238342 4 As -0.8238342 -0.0302771 0.1843296 -0.1843296 -0.8238342 -0.0302771 0.0302771 -0.1843296 -0.8238342 5 As -0.8238342 0.0302771 0.1843296 0.1843296 -0.8238342 0.0302771 0.0302771 0.1843296 -0.8238342 6 As -0.8238342 0.0302771 -0.1843296 0.1843296 -0.8238342 -0.0302771 -0.0302771 -0.1843296 -0.8238342 7 As -0.8238342 -0.0302771 -0.1843296 -0.1843296 -0.8238342 0.0302771 -0.0302771 0.1843296 -0.8238342 8 As -0.8238342 -0.0302771 0.1843296 -0.1843296 -0.8238342 -0.0302771 0.0302771 -0.1843296 -0.8238342 9 As -0.8336480 0.4353779 0.4819666 0.4819666 -0.8336480 0.4353779 0.4353779 0.4819666 -0.8336480 10 As -0.8336480 0.4353779 -0.4819666 0.4819666 -0.8336480 -0.4353779 -0.4353779 -0.4819666 -0.8336480 11 As -0.8336480 -0.4353779 -0.4819666 -0.4819666 -0.8336480 0.4353779 -0.4353779 0.4819666 -0.8336480 12 As -0.8336480 -0.4353779 0.4819666 -0.4819666 -0.8336480 -0.4353779 0.4353779 -0.4819666 -0.8336480 13 As -0.8336480 0.4353779 0.4819666 0.4819666 -0.8336480 0.4353779 0.4353779 0.4819666 -0.8336480 14 As -0.8336480 0.4353779 -0.4819666 0.4819666 -0.8336480 -0.4353779 -0.4353779 -0.4819666 -0.8336480 15 As -0.8336480 -0.4353779 -0.4819666 -0.4819666 -0.8336480 0.4353779 -0.4353779 0.4819666 -0.8336480 16 As -0.8336480 -0.4353779 0.4819666 -0.4819666 -0.8336480 -0.4353779 0.4353779 -0.4819666 -0.8336480 17 I -2.6559327 0.4372379 -0.2019305 0.2630854 -2.4259838 0.2721840 -0.3799756 0.1153658 -1.9677571 18 I -1.9677571 -0.3799756 0.1153658 -0.2019305 -2.6559327 0.4372379 0.2721840 0.2630854 -2.4259838 19 I -2.4259838 0.2721840 0.2630854 0.1153658 -1.9677571 -0.3799756 0.4372379 -0.2019305 -2.6559327 20 I -2.4259838 0.2721840 -0.2630854 0.1153658 -1.9677571 0.3799756 -0.4372379 0.2019305 -2.6559327 21 I -1.9677571 0.3799756 -0.1153658 0.2019305 -2.6559327 0.4372379 -0.2721840 0.2630854 -2.4259838 22 I -2.4259838 -0.2721840 0.2630854 -0.1153658 -1.9677571 0.3799756 0.4372379 0.2019305 -2.6559327 23 I -1.9677571 -0.3799756 -0.1153658 -0.2019305 -2.6559327 -0.4372379 -0.2721840 -0.2630854 -2.4259838 24 I -1.9677571 0.3799756 0.1153658 0.2019305 -2.6559327 -0.4372379 0.2721840 -0.2630854 -2.4259838 25 I -2.4259838 -0.2721840 -0.2630854 -0.1153658 -1.9677571 -0.3799756 -0.4372379 -0.2019305 -2.6559327 26 I -2.6559327 -0.4372379 0.2019305 -0.2630854 -2.4259838 0.2721840 0.3799756 0.1153658 -1.9677571 27 I -2.6559327 -0.4372379 -0.2019305 -0.2630854 -2.4259838 -0.2721840 -0.3799756 -0.1153658 -1.9677571 28 I -2.6559327 0.4372379 0.2019305 0.2630854 -2.4259838 -0.2721840 0.3799756 -0.1153658 -1.9677571 29 I -2.6559327 0.4372379 -0.2019305 0.2630854 -2.4259838 0.2721840 -0.3799756 0.1153658 -1.9677571 30 I -1.9677571 -0.3799756 0.1153658 -0.2019305 -2.6559327 0.4372379 0.2721840 0.2630854 -2.4259838 31 I -2.4259838 0.2721840 0.2630854 0.1153658 -1.9677571 -0.3799756 0.4372379 -0.2019305 -2.6559327 32 I -2.4259838 0.2721840 -0.2630854 0.1153658 -1.9677571 0.3799756 -0.4372379 0.2019305 -2.6559327 33 I -1.9677571 0.3799756 -0.1153658 0.2019305 -2.6559327 0.4372379 -0.2721840 0.2630854 -2.4259838 34 I -2.4259838 -0.2721840 0.2630854 -0.1153658 -1.9677571 0.3799756 0.4372379 0.2019305 -2.6559327 35 I -1.9677571 -0.3799756 -0.1153658 -0.2019305 -2.6559327 -0.4372379 -0.2721840 -0.2630854 -2.4259838 36 I -1.9677571 0.3799756 0.1153658 0.2019305 -2.6559327 -0.4372379 0.2721840 -0.2630854 -2.4259838 37 I -2.4259838 -0.2721840 -0.2630854 -0.1153658 -1.9677571 -0.3799756 -0.4372379 -0.2019305 -2.6559327 38 I -2.6559327 -0.4372379 0.2019305 -0.2630854 -2.4259838 0.2721840 0.3799756 0.1153658 -1.9677571 39 I -2.6559327 -0.4372379 -0.2019305 -0.2630854 -2.4259838 -0.2721840 -0.3799756 -0.1153658 -1.9677571 40 I -2.6559327 0.4372379 0.2019305 0.2630854 -2.4259838 -0.2721840 0.3799756 -0.1153658 -1.9677571 41 Hg 2.3338200 -0.0719182 -0.0353098 -0.0353098 2.3338200 -0.0719182 -0.0719182 -0.0353098 2.3338200 42 Hg 2.3338200 -0.0719182 0.0353098 -0.0353098 2.3338200 0.0719182 0.0719182 0.0353098 2.3338200 43 Hg 2.3338200 0.0719182 0.0353098 0.0353098 2.3338200 -0.0719182 0.0719182 -0.0353098 2.3338200 44 Hg 2.3338200 0.0719182 -0.0353098 0.0353098 2.3338200 0.0719182 -0.0719182 0.0353098 2.3338200 45 Hg 2.3338200 -0.0719182 -0.0353098 -0.0353098 2.3338200 -0.0719182 -0.0719182 -0.0353098 2.3338200 46 Hg 2.3338200 -0.0719182 0.0353098 -0.0353098 2.3338200 0.0719182 0.0719182 0.0353098 2.3338200 47 Hg 2.3338200 0.0719182 0.0353098 0.0353098 2.3338200 -0.0719182 0.0719182 -0.0353098 2.3338200 48 Hg 2.3338200 0.0719182 -0.0353098 0.0353098 2.3338200 0.0719182 -0.0719182 0.0353098 2.3338200 49 Hg 2.1301939 0.5047794 -0.2488978 0.6343586 1.8888979 -0.7598220 -0.0593890 -0.4344628 2.3542440 50 Hg 2.3542440 -0.0593890 -0.4344628 -0.2488978 2.1301939 0.5047794 -0.7598220 0.6343586 1.8888979 51 Hg 1.8888979 -0.7598220 0.6343586 -0.4344628 2.3542440 -0.0593890 0.5047794 -0.2488978 2.1301939 52 Hg 1.8888979 -0.7598220 -0.6343586 -0.4344628 2.3542440 0.0593890 -0.5047794 0.2488978 2.1301939 53 Hg 2.3542440 0.0593890 0.4344628 0.2488978 2.1301939 0.5047794 0.7598220 0.6343586 1.8888979 54 Hg 1.8888979 0.7598220 0.6343586 0.4344628 2.3542440 0.0593890 0.5047794 0.2488978 2.1301939 55 Hg 2.3542440 -0.0593890 0.4344628 -0.2488978 2.1301939 -0.5047794 0.7598220 -0.6343586 1.8888979 56 Hg 2.3542440 0.0593890 -0.4344628 0.2488978 2.1301939 -0.5047794 -0.7598220 -0.6343586 1.8888979 57 Hg 1.8888979 0.7598220 -0.6343586 0.4344628 2.3542440 -0.0593890 -0.5047794 -0.2488978 2.1301939 58 Hg 2.1301939 -0.5047794 0.2488978 -0.6343586 1.8888979 -0.7598220 0.0593890 -0.4344628 2.3542440 59 Hg 2.1301939 -0.5047794 -0.2488978 -0.6343586 1.8888979 0.7598220 -0.0593890 0.4344628 2.3542440 60 Hg 2.1301939 0.5047794 0.2488978 0.6343586 1.8888979 0.7598220 0.0593890 0.4344628 2.3542440 61 Hg 2.1301939 0.5047794 -0.2488978 0.6343586 1.8888979 -0.7598220 -0.0593890 -0.4344628 2.3542440 62 Hg 2.3542440 -0.0593890 -0.4344628 -0.2488978 2.1301939 0.5047794 -0.7598220 0.6343586 1.8888979 63 Hg 1.8888979 -0.7598220 0.6343586 -0.4344628 2.3542440 -0.0593890 0.5047794 -0.2488978 2.1301939 64 Hg 1.8888979 -0.7598220 -0.6343586 -0.4344628 2.3542440 0.0593890 -0.5047794 0.2488978 2.1301939 65 Hg 2.3542440 0.0593890 0.4344628 0.2488978 2.1301939 0.5047794 0.7598220 0.6343586 1.8888979 66 Hg 1.8888979 0.7598220 0.6343586 0.4344628 2.3542440 0.0593890 0.5047794 0.2488978 2.1301939 67 Hg 2.3542440 -0.0593890 0.4344628 -0.2488978 2.1301939 -0.5047794 0.7598220 -0.6343586 1.8888979 68 Hg 2.3542440 0.0593890 -0.4344628 0.2488978 2.1301939 -0.5047794 -0.7598220 -0.6343586 1.8888979 69 Hg 1.8888979 0.7598220 -0.6343586 0.4344628 2.3542440 -0.0593890 -0.5047794 -0.2488978 2.1301939 70 Hg 2.1301939 -0.5047794 0.2488978 -0.6343586 1.8888979 -0.7598220 0.0593890 -0.4344628 2.3542440 71 Hg 2.1301939 -0.5047794 -0.2488978 -0.6343586 1.8888979 0.7598220 -0.0593890 0.4344628 2.3542440 72 Hg 2.1301939 0.5047794 0.2488978 0.6343586 1.8888979 0.7598220 0.0593890 0.4344628 2.3542440 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 400 - Time: 0.740 Solver_block: 200 / 400 - Time: 0.731 Solver_block: 300 / 400 - Time: 0.758 Solver_block: 400 / 400 - Time: 0.732 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.996 --------------------------------- 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: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 07:24:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:24:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.016003299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.016003299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.016003299999999 Atomic positions (fractional): 1 As 0.11050205429847 0.11050205429847 0.11050205429847 74.922 2 As 0.38949794570154 0.88949794570153 0.61050205429847 74.922 3 As 0.61050205429847 0.38949794570154 0.88949794570153 74.922 4 As 0.88949794570153 0.61050205429847 0.38949794570154 74.922 5 As 0.88949794570153 0.88949794570153 0.88949794570153 74.922 6 As 0.61050205429847 0.11050205429847 0.38949794570154 74.922 7 As 0.38949794570154 0.61050205429847 0.11050205429847 74.922 8 As 0.11050205429847 0.38949794570154 0.61050205429847 74.922 9 As 0.44635811858084 0.44635811858084 0.44635811858084 74.922 10 As 0.05364188141916 0.55364188141916 0.94635811858084 74.922 11 As 0.94635811858084 0.05364188141916 0.55364188141916 74.922 12 As 0.55364188141916 0.94635811858084 0.05364188141916 74.922 13 As 0.55364188141916 0.55364188141916 0.55364188141916 74.922 14 As 0.94635811858084 0.44635811858084 0.05364188141916 74.922 15 As 0.05364188141916 0.94635811858084 0.44635811858084 74.922 16 As 0.44635811858084 0.05364188141916 0.94635811858084 74.922 17 I 0.18898284536313 0.44330758412594 0.25955701564177 126.904 18 I 0.25955701564177 0.18898284536313 0.44330758412594 126.904 19 I 0.44330758412594 0.25955701564177 0.18898284536313 126.904 20 I 0.05669241587406 0.74044298435823 0.68898284536313 126.904 21 I 0.75955701564177 0.31101715463688 0.55669241587406 126.904 22 I 0.55669241587406 0.75955701564177 0.31101715463688 126.904 23 I 0.24044298435823 0.81101715463687 0.94330758412594 126.904 24 I 0.74044298435823 0.68898284536313 0.05669241587406 126.904 25 I 0.94330758412594 0.24044298435823 0.81101715463687 126.904 26 I 0.68898284536313 0.05669241587406 0.74044298435823 126.904 27 I 0.81101715463687 0.94330758412594 0.24044298435823 126.904 28 I 0.31101715463688 0.55669241587406 0.75955701564177 126.904 29 I 0.81101715463687 0.55669241587406 0.74044298435823 126.904 30 I 0.74044298435823 0.81101715463687 0.55669241587406 126.904 31 I 0.55669241587406 0.74044298435823 0.81101715463687 126.904 32 I 0.94330758412594 0.25955701564177 0.31101715463688 126.904 33 I 0.24044298435823 0.68898284536313 0.44330758412594 126.904 34 I 0.44330758412594 0.24044298435823 0.68898284536313 126.904 35 I 0.75955701564177 0.18898284536313 0.05669241587406 126.904 36 I 0.25955701564177 0.31101715463688 0.94330758412594 126.904 37 I 0.05669241587406 0.75955701564177 0.18898284536313 126.904 38 I 0.31101715463688 0.94330758412594 0.25955701564177 126.904 39 I 0.18898284536313 0.05669241587406 0.75955701564177 126.904 40 I 0.68898284536313 0.44330758412594 0.24044298435823 126.904 41 Hg 0.22346702108013 0.22346702108013 0.22346702108013 200.590 42 Hg 0.27653297891987 0.77653297891987 0.72346702108013 200.590 43 Hg 0.72346702108013 0.27653297891987 0.77653297891987 200.590 44 Hg 0.77653297891987 0.72346702108013 0.27653297891987 200.590 45 Hg 0.77653297891987 0.77653297891987 0.77653297891987 200.590 46 Hg 0.72346702108013 0.22346702108013 0.27653297891987 200.590 47 Hg 0.27653297891987 0.72346702108013 0.22346702108013 200.590 48 Hg 0.22346702108013 0.27653297891987 0.72346702108013 200.590 49 Hg 0.03678244244885 0.00877560907289 0.26033376972905 200.590 50 Hg 0.26033376972905 0.03678244244885 0.00877560907289 200.590 51 Hg 0.00877560907289 0.26033376972905 0.03678244244885 200.590 52 Hg 0.49122439092711 0.73966623027095 0.53678244244885 200.590 53 Hg 0.76033376972905 0.46321755755115 0.99122439092711 200.590 54 Hg 0.99122439092711 0.76033376972905 0.46321755755115 200.590 55 Hg 0.23966623027094 0.96321755755115 0.50877560907289 200.590 56 Hg 0.73966623027095 0.53678244244885 0.49122439092711 200.590 57 Hg 0.50877560907289 0.23966623027094 0.96321755755115 200.590 58 Hg 0.53678244244885 0.49122439092711 0.73966623027095 200.590 59 Hg 0.96321755755115 0.50877560907289 0.23966623027094 200.590 60 Hg 0.46321755755115 0.99122439092711 0.76033376972905 200.590 61 Hg 0.96321755755115 0.99122439092711 0.73966623027095 200.590 62 Hg 0.73966623027095 0.96321755755115 0.99122439092711 200.590 63 Hg 0.99122439092711 0.73966623027095 0.96321755755115 200.590 64 Hg 0.50877560907289 0.26033376972905 0.46321755755115 200.590 65 Hg 0.23966623027094 0.53678244244885 0.00877560907289 200.590 66 Hg 0.00877560907289 0.23966623027094 0.53678244244885 200.590 67 Hg 0.76033376972905 0.03678244244885 0.49122439092711 200.590 68 Hg 0.26033376972905 0.46321755755115 0.50877560907289 200.590 69 Hg 0.49122439092711 0.76033376972905 0.03678244244885 200.590 70 Hg 0.46321755755115 0.50877560907289 0.26033376972905 200.590 71 Hg 0.03678244244885 0.49122439092711 0.76033376972905 200.590 72 Hg 0.53678244244885 0.00877560907289 0.23966623027094 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.016003299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.016003299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.016003299999999 Atomic positions (fractional): 1 As 0.11050205429847 0.11050205429847 0.11050205429847 74.922 > 1 2 As 0.38949794570154 0.88949794570153 0.61050205429847 74.922 > 2 3 As 0.61050205429847 0.38949794570154 0.88949794570153 74.922 > 3 4 As 0.88949794570153 0.61050205429847 0.38949794570154 74.922 > 4 5 As 0.88949794570153 0.88949794570153 0.88949794570153 74.922 > 5 6 As 0.61050205429847 0.11050205429847 0.38949794570154 74.922 > 6 7 As 0.38949794570154 0.61050205429847 0.11050205429847 74.922 > 7 8 As 0.11050205429847 0.38949794570154 0.61050205429847 74.922 > 8 9 As 0.44635811858084 0.44635811858084 0.44635811858084 74.922 > 9 10 As 0.05364188141916 0.55364188141916 0.94635811858084 74.922 > 10 11 As 0.94635811858084 0.05364188141916 0.55364188141916 74.922 > 11 12 As 0.55364188141916 0.94635811858084 0.05364188141916 74.922 > 12 13 As 0.55364188141916 0.55364188141916 0.55364188141916 74.922 > 13 14 As 0.94635811858084 0.44635811858084 0.05364188141916 74.922 > 14 15 As 0.05364188141916 0.94635811858084 0.44635811858084 74.922 > 15 16 As 0.44635811858084 0.05364188141916 0.94635811858084 74.922 > 16 17 I 0.18898284536313 0.44330758412594 0.25955701564177 126.904 > 17 18 I 0.25955701564177 0.18898284536313 0.44330758412594 126.904 > 18 19 I 0.44330758412594 0.25955701564177 0.18898284536313 126.904 > 19 20 I 0.05669241587406 0.74044298435823 0.68898284536313 126.904 > 20 21 I 0.75955701564177 0.31101715463688 0.55669241587406 126.904 > 21 22 I 0.55669241587406 0.75955701564177 0.31101715463688 126.904 > 22 23 I 0.24044298435823 0.81101715463687 0.94330758412594 126.904 > 23 24 I 0.74044298435823 0.68898284536313 0.05669241587406 126.904 > 24 25 I 0.94330758412594 0.24044298435823 0.81101715463687 126.904 > 25 26 I 0.68898284536313 0.05669241587406 0.74044298435823 126.904 > 26 27 I 0.81101715463687 0.94330758412594 0.24044298435823 126.904 > 27 28 I 0.31101715463688 0.55669241587406 0.75955701564177 126.904 > 28 29 I 0.81101715463687 0.55669241587406 0.74044298435823 126.904 > 29 30 I 0.74044298435823 0.81101715463687 0.55669241587406 126.904 > 30 31 I 0.55669241587406 0.74044298435823 0.81101715463687 126.904 > 31 32 I 0.94330758412594 0.25955701564177 0.31101715463688 126.904 > 32 33 I 0.24044298435823 0.68898284536313 0.44330758412594 126.904 > 33 34 I 0.44330758412594 0.24044298435823 0.68898284536313 126.904 > 34 35 I 0.75955701564177 0.18898284536313 0.05669241587406 126.904 > 35 36 I 0.25955701564177 0.31101715463688 0.94330758412594 126.904 > 36 37 I 0.05669241587406 0.75955701564177 0.18898284536313 126.904 > 37 38 I 0.31101715463688 0.94330758412594 0.25955701564177 126.904 > 38 39 I 0.18898284536313 0.05669241587406 0.75955701564177 126.904 > 39 40 I 0.68898284536313 0.44330758412594 0.24044298435823 126.904 > 40 41 Hg 0.22346702108013 0.22346702108013 0.22346702108013 200.590 > 41 42 Hg 0.27653297891987 0.77653297891987 0.72346702108013 200.590 > 42 43 Hg 0.72346702108013 0.27653297891987 0.77653297891987 200.590 > 43 44 Hg 0.77653297891987 0.72346702108013 0.27653297891987 200.590 > 44 45 Hg 0.77653297891987 0.77653297891987 0.77653297891987 200.590 > 45 46 Hg 0.72346702108013 0.22346702108013 0.27653297891987 200.590 > 46 47 Hg 0.27653297891987 0.72346702108013 0.22346702108013 200.590 > 47 48 Hg 0.22346702108013 0.27653297891987 0.72346702108013 200.590 > 48 49 Hg 0.03678244244885 0.00877560907289 0.26033376972905 200.590 > 49 50 Hg 0.26033376972905 0.03678244244885 0.00877560907289 200.590 > 50 51 Hg 0.00877560907289 0.26033376972905 0.03678244244885 200.590 > 51 52 Hg 0.49122439092711 0.73966623027095 0.53678244244885 200.590 > 52 53 Hg 0.76033376972905 0.46321755755115 0.99122439092711 200.590 > 53 54 Hg 0.99122439092711 0.76033376972905 0.46321755755115 200.590 > 54 55 Hg 0.23966623027094 0.96321755755115 0.50877560907289 200.590 > 55 56 Hg 0.73966623027095 0.53678244244885 0.49122439092711 200.590 > 56 57 Hg 0.50877560907289 0.23966623027094 0.96321755755115 200.590 > 57 58 Hg 0.53678244244885 0.49122439092711 0.73966623027095 200.590 > 58 59 Hg 0.96321755755115 0.50877560907289 0.23966623027094 200.590 > 59 60 Hg 0.46321755755115 0.99122439092711 0.76033376972905 200.590 > 60 61 Hg 0.96321755755115 0.99122439092711 0.73966623027095 200.590 > 61 62 Hg 0.73966623027095 0.96321755755115 0.99122439092711 200.590 > 62 63 Hg 0.99122439092711 0.73966623027095 0.96321755755115 200.590 > 63 64 Hg 0.50877560907289 0.26033376972905 0.46321755755115 200.590 > 64 65 Hg 0.23966623027094 0.53678244244885 0.00877560907289 200.590 > 65 66 Hg 0.00877560907289 0.23966623027094 0.53678244244885 200.590 > 66 67 Hg 0.76033376972905 0.03678244244885 0.49122439092711 200.590 > 67 68 Hg 0.26033376972905 0.46321755755115 0.50877560907289 200.590 > 68 69 Hg 0.49122439092711 0.76033376972905 0.03678244244885 200.590 > 69 70 Hg 0.46321755755115 0.50877560907289 0.26033376972905 200.590 > 70 71 Hg 0.03678244244885 0.49122439092711 0.76033376972905 200.590 > 71 72 Hg 0.53678244244885 0.00877560907289 0.23966623027094 200.590 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9468381 0.0000000 0.0000000 0.0000000 11.9468381 0.0000000 0.0000000 0.0000000 11.9468381 -------------------------- Born effective charges -------------------------- 1 As -0.8238342 0.0302771 0.1843296 0.1843296 -0.8238342 0.0302771 0.0302771 0.1843296 -0.8238342 2 As -0.8238342 0.0302771 -0.1843296 0.1843296 -0.8238342 -0.0302771 -0.0302771 -0.1843296 -0.8238342 3 As -0.8238342 -0.0302771 -0.1843296 -0.1843296 -0.8238342 0.0302771 -0.0302771 0.1843296 -0.8238342 4 As -0.8238342 -0.0302771 0.1843296 -0.1843296 -0.8238342 -0.0302771 0.0302771 -0.1843296 -0.8238342 5 As -0.8238342 0.0302771 0.1843296 0.1843296 -0.8238342 0.0302771 0.0302771 0.1843296 -0.8238342 6 As -0.8238342 0.0302771 -0.1843296 0.1843296 -0.8238342 -0.0302771 -0.0302771 -0.1843296 -0.8238342 7 As -0.8238342 -0.0302771 -0.1843296 -0.1843296 -0.8238342 0.0302771 -0.0302771 0.1843296 -0.8238342 8 As -0.8238342 -0.0302771 0.1843296 -0.1843296 -0.8238342 -0.0302771 0.0302771 -0.1843296 -0.8238342 9 As -0.8336480 0.4353779 0.4819666 0.4819666 -0.8336480 0.4353779 0.4353779 0.4819666 -0.8336480 10 As -0.8336480 0.4353779 -0.4819666 0.4819666 -0.8336480 -0.4353779 -0.4353779 -0.4819666 -0.8336480 11 As -0.8336480 -0.4353779 -0.4819666 -0.4819666 -0.8336480 0.4353779 -0.4353779 0.4819666 -0.8336480 12 As -0.8336480 -0.4353779 0.4819666 -0.4819666 -0.8336480 -0.4353779 0.4353779 -0.4819666 -0.8336480 13 As -0.8336480 0.4353779 0.4819666 0.4819666 -0.8336480 0.4353779 0.4353779 0.4819666 -0.8336480 14 As -0.8336480 0.4353779 -0.4819666 0.4819666 -0.8336480 -0.4353779 -0.4353779 -0.4819666 -0.8336480 15 As -0.8336480 -0.4353779 -0.4819666 -0.4819666 -0.8336480 0.4353779 -0.4353779 0.4819666 -0.8336480 16 As -0.8336480 -0.4353779 0.4819666 -0.4819666 -0.8336480 -0.4353779 0.4353779 -0.4819666 -0.8336480 17 I -2.6559327 0.4372379 -0.2019305 0.2630854 -2.4259838 0.2721840 -0.3799756 0.1153658 -1.9677571 18 I -1.9677571 -0.3799756 0.1153658 -0.2019305 -2.6559327 0.4372379 0.2721840 0.2630854 -2.4259838 19 I -2.4259838 0.2721840 0.2630854 0.1153658 -1.9677571 -0.3799756 0.4372379 -0.2019305 -2.6559327 20 I -2.4259838 0.2721840 -0.2630854 0.1153658 -1.9677571 0.3799756 -0.4372379 0.2019305 -2.6559327 21 I -1.9677571 0.3799756 -0.1153658 0.2019305 -2.6559327 0.4372379 -0.2721840 0.2630854 -2.4259838 22 I -2.4259838 -0.2721840 0.2630854 -0.1153658 -1.9677571 0.3799756 0.4372379 0.2019305 -2.6559327 23 I -1.9677571 -0.3799756 -0.1153658 -0.2019305 -2.6559327 -0.4372379 -0.2721840 -0.2630854 -2.4259838 24 I -1.9677571 0.3799756 0.1153658 0.2019305 -2.6559327 -0.4372379 0.2721840 -0.2630854 -2.4259838 25 I -2.4259838 -0.2721840 -0.2630854 -0.1153658 -1.9677571 -0.3799756 -0.4372379 -0.2019305 -2.6559327 26 I -2.6559327 -0.4372379 0.2019305 -0.2630854 -2.4259838 0.2721840 0.3799756 0.1153658 -1.9677571 27 I -2.6559327 -0.4372379 -0.2019305 -0.2630854 -2.4259838 -0.2721840 -0.3799756 -0.1153658 -1.9677571 28 I -2.6559327 0.4372379 0.2019305 0.2630854 -2.4259838 -0.2721840 0.3799756 -0.1153658 -1.9677571 29 I -2.6559327 0.4372379 -0.2019305 0.2630854 -2.4259838 0.2721840 -0.3799756 0.1153658 -1.9677571 30 I -1.9677571 -0.3799756 0.1153658 -0.2019305 -2.6559327 0.4372379 0.2721840 0.2630854 -2.4259838 31 I -2.4259838 0.2721840 0.2630854 0.1153658 -1.9677571 -0.3799756 0.4372379 -0.2019305 -2.6559327 32 I -2.4259838 0.2721840 -0.2630854 0.1153658 -1.9677571 0.3799756 -0.4372379 0.2019305 -2.6559327 33 I -1.9677571 0.3799756 -0.1153658 0.2019305 -2.6559327 0.4372379 -0.2721840 0.2630854 -2.4259838 34 I -2.4259838 -0.2721840 0.2630854 -0.1153658 -1.9677571 0.3799756 0.4372379 0.2019305 -2.6559327 35 I -1.9677571 -0.3799756 -0.1153658 -0.2019305 -2.6559327 -0.4372379 -0.2721840 -0.2630854 -2.4259838 36 I -1.9677571 0.3799756 0.1153658 0.2019305 -2.6559327 -0.4372379 0.2721840 -0.2630854 -2.4259838 37 I -2.4259838 -0.2721840 -0.2630854 -0.1153658 -1.9677571 -0.3799756 -0.4372379 -0.2019305 -2.6559327 38 I -2.6559327 -0.4372379 0.2019305 -0.2630854 -2.4259838 0.2721840 0.3799756 0.1153658 -1.9677571 39 I -2.6559327 -0.4372379 -0.2019305 -0.2630854 -2.4259838 -0.2721840 -0.3799756 -0.1153658 -1.9677571 40 I -2.6559327 0.4372379 0.2019305 0.2630854 -2.4259838 -0.2721840 0.3799756 -0.1153658 -1.9677571 41 Hg 2.3338200 -0.0719182 -0.0353098 -0.0353098 2.3338200 -0.0719182 -0.0719182 -0.0353098 2.3338200 42 Hg 2.3338200 -0.0719182 0.0353098 -0.0353098 2.3338200 0.0719182 0.0719182 0.0353098 2.3338200 43 Hg 2.3338200 0.0719182 0.0353098 0.0353098 2.3338200 -0.0719182 0.0719182 -0.0353098 2.3338200 44 Hg 2.3338200 0.0719182 -0.0353098 0.0353098 2.3338200 0.0719182 -0.0719182 0.0353098 2.3338200 45 Hg 2.3338200 -0.0719182 -0.0353098 -0.0353098 2.3338200 -0.0719182 -0.0719182 -0.0353098 2.3338200 46 Hg 2.3338200 -0.0719182 0.0353098 -0.0353098 2.3338200 0.0719182 0.0719182 0.0353098 2.3338200 47 Hg 2.3338200 0.0719182 0.0353098 0.0353098 2.3338200 -0.0719182 0.0719182 -0.0353098 2.3338200 48 Hg 2.3338200 0.0719182 -0.0353098 0.0353098 2.3338200 0.0719182 -0.0719182 0.0353098 2.3338200 49 Hg 2.1301939 0.5047794 -0.2488978 0.6343586 1.8888979 -0.7598220 -0.0593890 -0.4344628 2.3542440 50 Hg 2.3542440 -0.0593890 -0.4344628 -0.2488978 2.1301939 0.5047794 -0.7598220 0.6343586 1.8888979 51 Hg 1.8888979 -0.7598220 0.6343586 -0.4344628 2.3542440 -0.0593890 0.5047794 -0.2488978 2.1301939 52 Hg 1.8888979 -0.7598220 -0.6343586 -0.4344628 2.3542440 0.0593890 -0.5047794 0.2488978 2.1301939 53 Hg 2.3542440 0.0593890 0.4344628 0.2488978 2.1301939 0.5047794 0.7598220 0.6343586 1.8888979 54 Hg 1.8888979 0.7598220 0.6343586 0.4344628 2.3542440 0.0593890 0.5047794 0.2488978 2.1301939 55 Hg 2.3542440 -0.0593890 0.4344628 -0.2488978 2.1301939 -0.5047794 0.7598220 -0.6343586 1.8888979 56 Hg 2.3542440 0.0593890 -0.4344628 0.2488978 2.1301939 -0.5047794 -0.7598220 -0.6343586 1.8888979 57 Hg 1.8888979 0.7598220 -0.6343586 0.4344628 2.3542440 -0.0593890 -0.5047794 -0.2488978 2.1301939 58 Hg 2.1301939 -0.5047794 0.2488978 -0.6343586 1.8888979 -0.7598220 0.0593890 -0.4344628 2.3542440 59 Hg 2.1301939 -0.5047794 -0.2488978 -0.6343586 1.8888979 0.7598220 -0.0593890 0.4344628 2.3542440 60 Hg 2.1301939 0.5047794 0.2488978 0.6343586 1.8888979 0.7598220 0.0593890 0.4344628 2.3542440 61 Hg 2.1301939 0.5047794 -0.2488978 0.6343586 1.8888979 -0.7598220 -0.0593890 -0.4344628 2.3542440 62 Hg 2.3542440 -0.0593890 -0.4344628 -0.2488978 2.1301939 0.5047794 -0.7598220 0.6343586 1.8888979 63 Hg 1.8888979 -0.7598220 0.6343586 -0.4344628 2.3542440 -0.0593890 0.5047794 -0.2488978 2.1301939 64 Hg 1.8888979 -0.7598220 -0.6343586 -0.4344628 2.3542440 0.0593890 -0.5047794 0.2488978 2.1301939 65 Hg 2.3542440 0.0593890 0.4344628 0.2488978 2.1301939 0.5047794 0.7598220 0.6343586 1.8888979 66 Hg 1.8888979 0.7598220 0.6343586 0.4344628 2.3542440 0.0593890 0.5047794 0.2488978 2.1301939 67 Hg 2.3542440 -0.0593890 0.4344628 -0.2488978 2.1301939 -0.5047794 0.7598220 -0.6343586 1.8888979 68 Hg 2.3542440 0.0593890 -0.4344628 0.2488978 2.1301939 -0.5047794 -0.7598220 -0.6343586 1.8888979 69 Hg 1.8888979 0.7598220 -0.6343586 0.4344628 2.3542440 -0.0593890 -0.5047794 -0.2488978 2.1301939 70 Hg 2.1301939 -0.5047794 0.2488978 -0.6343586 1.8888979 -0.7598220 0.0593890 -0.4344628 2.3542440 71 Hg 2.1301939 -0.5047794 -0.2488978 -0.6343586 1.8888979 0.7598220 -0.0593890 0.4344628 2.3542440 72 Hg 2.1301939 0.5047794 0.2488978 0.6343586 1.8888979 0.7598220 0.0593890 0.4344628 2.3542440 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:24:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:24:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.016003299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.016003299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.016003299999999 Atomic positions (fractional): 1 As 0.11050205429847 0.11050205429847 0.11050205429847 74.922 2 As 0.38949794570154 0.88949794570153 0.61050205429847 74.922 3 As 0.61050205429847 0.38949794570154 0.88949794570153 74.922 4 As 0.88949794570153 0.61050205429847 0.38949794570154 74.922 5 As 0.88949794570153 0.88949794570153 0.88949794570153 74.922 6 As 0.61050205429847 0.11050205429847 0.38949794570154 74.922 7 As 0.38949794570154 0.61050205429847 0.11050205429847 74.922 8 As 0.11050205429847 0.38949794570154 0.61050205429847 74.922 9 As 0.44635811858084 0.44635811858084 0.44635811858084 74.922 10 As 0.05364188141916 0.55364188141916 0.94635811858084 74.922 11 As 0.94635811858084 0.05364188141916 0.55364188141916 74.922 12 As 0.55364188141916 0.94635811858084 0.05364188141916 74.922 13 As 0.55364188141916 0.55364188141916 0.55364188141916 74.922 14 As 0.94635811858084 0.44635811858084 0.05364188141916 74.922 15 As 0.05364188141916 0.94635811858084 0.44635811858084 74.922 16 As 0.44635811858084 0.05364188141916 0.94635811858084 74.922 17 I 0.18898284536313 0.44330758412594 0.25955701564177 126.904 18 I 0.25955701564177 0.18898284536313 0.44330758412594 126.904 19 I 0.44330758412594 0.25955701564177 0.18898284536313 126.904 20 I 0.05669241587406 0.74044298435823 0.68898284536313 126.904 21 I 0.75955701564177 0.31101715463688 0.55669241587406 126.904 22 I 0.55669241587406 0.75955701564177 0.31101715463688 126.904 23 I 0.24044298435823 0.81101715463687 0.94330758412594 126.904 24 I 0.74044298435823 0.68898284536313 0.05669241587406 126.904 25 I 0.94330758412594 0.24044298435823 0.81101715463687 126.904 26 I 0.68898284536313 0.05669241587406 0.74044298435823 126.904 27 I 0.81101715463687 0.94330758412594 0.24044298435823 126.904 28 I 0.31101715463688 0.55669241587406 0.75955701564177 126.904 29 I 0.81101715463687 0.55669241587406 0.74044298435823 126.904 30 I 0.74044298435823 0.81101715463687 0.55669241587406 126.904 31 I 0.55669241587406 0.74044298435823 0.81101715463687 126.904 32 I 0.94330758412594 0.25955701564177 0.31101715463688 126.904 33 I 0.24044298435823 0.68898284536313 0.44330758412594 126.904 34 I 0.44330758412594 0.24044298435823 0.68898284536313 126.904 35 I 0.75955701564177 0.18898284536313 0.05669241587406 126.904 36 I 0.25955701564177 0.31101715463688 0.94330758412594 126.904 37 I 0.05669241587406 0.75955701564177 0.18898284536313 126.904 38 I 0.31101715463688 0.94330758412594 0.25955701564177 126.904 39 I 0.18898284536313 0.05669241587406 0.75955701564177 126.904 40 I 0.68898284536313 0.44330758412594 0.24044298435823 126.904 41 Hg 0.22346702108013 0.22346702108013 0.22346702108013 200.590 42 Hg 0.27653297891987 0.77653297891987 0.72346702108013 200.590 43 Hg 0.72346702108013 0.27653297891987 0.77653297891987 200.590 44 Hg 0.77653297891987 0.72346702108013 0.27653297891987 200.590 45 Hg 0.77653297891987 0.77653297891987 0.77653297891987 200.590 46 Hg 0.72346702108013 0.22346702108013 0.27653297891987 200.590 47 Hg 0.27653297891987 0.72346702108013 0.22346702108013 200.590 48 Hg 0.22346702108013 0.27653297891987 0.72346702108013 200.590 49 Hg 0.03678244244885 0.00877560907289 0.26033376972905 200.590 50 Hg 0.26033376972905 0.03678244244885 0.00877560907289 200.590 51 Hg 0.00877560907289 0.26033376972905 0.03678244244885 200.590 52 Hg 0.49122439092711 0.73966623027095 0.53678244244885 200.590 53 Hg 0.76033376972905 0.46321755755115 0.99122439092711 200.590 54 Hg 0.99122439092711 0.76033376972905 0.46321755755115 200.590 55 Hg 0.23966623027094 0.96321755755115 0.50877560907289 200.590 56 Hg 0.73966623027095 0.53678244244885 0.49122439092711 200.590 57 Hg 0.50877560907289 0.23966623027094 0.96321755755115 200.590 58 Hg 0.53678244244885 0.49122439092711 0.73966623027095 200.590 59 Hg 0.96321755755115 0.50877560907289 0.23966623027094 200.590 60 Hg 0.46321755755115 0.99122439092711 0.76033376972905 200.590 61 Hg 0.96321755755115 0.99122439092711 0.73966623027095 200.590 62 Hg 0.73966623027095 0.96321755755115 0.99122439092711 200.590 63 Hg 0.99122439092711 0.73966623027095 0.96321755755115 200.590 64 Hg 0.50877560907289 0.26033376972905 0.46321755755115 200.590 65 Hg 0.23966623027094 0.53678244244885 0.00877560907289 200.590 66 Hg 0.00877560907289 0.23966623027094 0.53678244244885 200.590 67 Hg 0.76033376972905 0.03678244244885 0.49122439092711 200.590 68 Hg 0.26033376972905 0.46321755755115 0.50877560907289 200.590 69 Hg 0.49122439092711 0.76033376972905 0.03678244244885 200.590 70 Hg 0.46321755755115 0.50877560907289 0.26033376972905 200.590 71 Hg 0.03678244244885 0.49122439092711 0.76033376972905 200.590 72 Hg 0.53678244244885 0.00877560907289 0.23966623027094 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.016003299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.016003299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.016003299999999 Atomic positions (fractional): 1 As 0.11050205429847 0.11050205429847 0.11050205429847 74.922 > 1 2 As 0.38949794570154 0.88949794570153 0.61050205429847 74.922 > 2 3 As 0.61050205429847 0.38949794570154 0.88949794570153 74.922 > 3 4 As 0.88949794570153 0.61050205429847 0.38949794570154 74.922 > 4 5 As 0.88949794570153 0.88949794570153 0.88949794570153 74.922 > 5 6 As 0.61050205429847 0.11050205429847 0.38949794570154 74.922 > 6 7 As 0.38949794570154 0.61050205429847 0.11050205429847 74.922 > 7 8 As 0.11050205429847 0.38949794570154 0.61050205429847 74.922 > 8 9 As 0.44635811858084 0.44635811858084 0.44635811858084 74.922 > 9 10 As 0.05364188141916 0.55364188141916 0.94635811858084 74.922 > 10 11 As 0.94635811858084 0.05364188141916 0.55364188141916 74.922 > 11 12 As 0.55364188141916 0.94635811858084 0.05364188141916 74.922 > 12 13 As 0.55364188141916 0.55364188141916 0.55364188141916 74.922 > 13 14 As 0.94635811858084 0.44635811858084 0.05364188141916 74.922 > 14 15 As 0.05364188141916 0.94635811858084 0.44635811858084 74.922 > 15 16 As 0.44635811858084 0.05364188141916 0.94635811858084 74.922 > 16 17 I 0.18898284536313 0.44330758412594 0.25955701564177 126.904 > 17 18 I 0.25955701564177 0.18898284536313 0.44330758412594 126.904 > 18 19 I 0.44330758412594 0.25955701564177 0.18898284536313 126.904 > 19 20 I 0.05669241587406 0.74044298435823 0.68898284536313 126.904 > 20 21 I 0.75955701564177 0.31101715463688 0.55669241587406 126.904 > 21 22 I 0.55669241587406 0.75955701564177 0.31101715463688 126.904 > 22 23 I 0.24044298435823 0.81101715463687 0.94330758412594 126.904 > 23 24 I 0.74044298435823 0.68898284536313 0.05669241587406 126.904 > 24 25 I 0.94330758412594 0.24044298435823 0.81101715463687 126.904 > 25 26 I 0.68898284536313 0.05669241587406 0.74044298435823 126.904 > 26 27 I 0.81101715463687 0.94330758412594 0.24044298435823 126.904 > 27 28 I 0.31101715463688 0.55669241587406 0.75955701564177 126.904 > 28 29 I 0.81101715463687 0.55669241587406 0.74044298435823 126.904 > 29 30 I 0.74044298435823 0.81101715463687 0.55669241587406 126.904 > 30 31 I 0.55669241587406 0.74044298435823 0.81101715463687 126.904 > 31 32 I 0.94330758412594 0.25955701564177 0.31101715463688 126.904 > 32 33 I 0.24044298435823 0.68898284536313 0.44330758412594 126.904 > 33 34 I 0.44330758412594 0.24044298435823 0.68898284536313 126.904 > 34 35 I 0.75955701564177 0.18898284536313 0.05669241587406 126.904 > 35 36 I 0.25955701564177 0.31101715463688 0.94330758412594 126.904 > 36 37 I 0.05669241587406 0.75955701564177 0.18898284536313 126.904 > 37 38 I 0.31101715463688 0.94330758412594 0.25955701564177 126.904 > 38 39 I 0.18898284536313 0.05669241587406 0.75955701564177 126.904 > 39 40 I 0.68898284536313 0.44330758412594 0.24044298435823 126.904 > 40 41 Hg 0.22346702108013 0.22346702108013 0.22346702108013 200.590 > 41 42 Hg 0.27653297891987 0.77653297891987 0.72346702108013 200.590 > 42 43 Hg 0.72346702108013 0.27653297891987 0.77653297891987 200.590 > 43 44 Hg 0.77653297891987 0.72346702108013 0.27653297891987 200.590 > 44 45 Hg 0.77653297891987 0.77653297891987 0.77653297891987 200.590 > 45 46 Hg 0.72346702108013 0.22346702108013 0.27653297891987 200.590 > 46 47 Hg 0.27653297891987 0.72346702108013 0.22346702108013 200.590 > 47 48 Hg 0.22346702108013 0.27653297891987 0.72346702108013 200.590 > 48 49 Hg 0.03678244244885 0.00877560907289 0.26033376972905 200.590 > 49 50 Hg 0.26033376972905 0.03678244244885 0.00877560907289 200.590 > 50 51 Hg 0.00877560907289 0.26033376972905 0.03678244244885 200.590 > 51 52 Hg 0.49122439092711 0.73966623027095 0.53678244244885 200.590 > 52 53 Hg 0.76033376972905 0.46321755755115 0.99122439092711 200.590 > 53 54 Hg 0.99122439092711 0.76033376972905 0.46321755755115 200.590 > 54 55 Hg 0.23966623027094 0.96321755755115 0.50877560907289 200.590 > 55 56 Hg 0.73966623027095 0.53678244244885 0.49122439092711 200.590 > 56 57 Hg 0.50877560907289 0.23966623027094 0.96321755755115 200.590 > 57 58 Hg 0.53678244244885 0.49122439092711 0.73966623027095 200.590 > 58 59 Hg 0.96321755755115 0.50877560907289 0.23966623027094 200.590 > 59 60 Hg 0.46321755755115 0.99122439092711 0.76033376972905 200.590 > 60 61 Hg 0.96321755755115 0.99122439092711 0.73966623027095 200.590 > 61 62 Hg 0.73966623027095 0.96321755755115 0.99122439092711 200.590 > 62 63 Hg 0.99122439092711 0.73966623027095 0.96321755755115 200.590 > 63 64 Hg 0.50877560907289 0.26033376972905 0.46321755755115 200.590 > 64 65 Hg 0.23966623027094 0.53678244244885 0.00877560907289 200.590 > 65 66 Hg 0.00877560907289 0.23966623027094 0.53678244244885 200.590 > 66 67 Hg 0.76033376972905 0.03678244244885 0.49122439092711 200.590 > 67 68 Hg 0.26033376972905 0.46321755755115 0.50877560907289 200.590 > 68 69 Hg 0.49122439092711 0.76033376972905 0.03678244244885 200.590 > 69 70 Hg 0.46321755755115 0.50877560907289 0.26033376972905 200.590 > 70 71 Hg 0.03678244244885 0.49122439092711 0.76033376972905 200.590 > 71 72 Hg 0.53678244244885 0.00877560907289 0.23966623027094 200.590 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.9468381 0.0000000 0.0000000 0.0000000 11.9468381 0.0000000 0.0000000 0.0000000 11.9468381 -------------------------- Born effective charges -------------------------- 1 As -0.8238342 0.0302771 0.1843296 0.1843296 -0.8238342 0.0302771 0.0302771 0.1843296 -0.8238342 2 As -0.8238342 0.0302771 -0.1843296 0.1843296 -0.8238342 -0.0302771 -0.0302771 -0.1843296 -0.8238342 3 As -0.8238342 -0.0302771 -0.1843296 -0.1843296 -0.8238342 0.0302771 -0.0302771 0.1843296 -0.8238342 4 As -0.8238342 -0.0302771 0.1843296 -0.1843296 -0.8238342 -0.0302771 0.0302771 -0.1843296 -0.8238342 5 As -0.8238342 0.0302771 0.1843296 0.1843296 -0.8238342 0.0302771 0.0302771 0.1843296 -0.8238342 6 As -0.8238342 0.0302771 -0.1843296 0.1843296 -0.8238342 -0.0302771 -0.0302771 -0.1843296 -0.8238342 7 As -0.8238342 -0.0302771 -0.1843296 -0.1843296 -0.8238342 0.0302771 -0.0302771 0.1843296 -0.8238342 8 As -0.8238342 -0.0302771 0.1843296 -0.1843296 -0.8238342 -0.0302771 0.0302771 -0.1843296 -0.8238342 9 As -0.8336480 0.4353779 0.4819666 0.4819666 -0.8336480 0.4353779 0.4353779 0.4819666 -0.8336480 10 As -0.8336480 0.4353779 -0.4819666 0.4819666 -0.8336480 -0.4353779 -0.4353779 -0.4819666 -0.8336480 11 As -0.8336480 -0.4353779 -0.4819666 -0.4819666 -0.8336480 0.4353779 -0.4353779 0.4819666 -0.8336480 12 As -0.8336480 -0.4353779 0.4819666 -0.4819666 -0.8336480 -0.4353779 0.4353779 -0.4819666 -0.8336480 13 As -0.8336480 0.4353779 0.4819666 0.4819666 -0.8336480 0.4353779 0.4353779 0.4819666 -0.8336480 14 As -0.8336480 0.4353779 -0.4819666 0.4819666 -0.8336480 -0.4353779 -0.4353779 -0.4819666 -0.8336480 15 As -0.8336480 -0.4353779 -0.4819666 -0.4819666 -0.8336480 0.4353779 -0.4353779 0.4819666 -0.8336480 16 As -0.8336480 -0.4353779 0.4819666 -0.4819666 -0.8336480 -0.4353779 0.4353779 -0.4819666 -0.8336480 17 I -2.6559327 0.4372379 -0.2019305 0.2630854 -2.4259838 0.2721840 -0.3799756 0.1153658 -1.9677571 18 I -1.9677571 -0.3799756 0.1153658 -0.2019305 -2.6559327 0.4372379 0.2721840 0.2630854 -2.4259838 19 I -2.4259838 0.2721840 0.2630854 0.1153658 -1.9677571 -0.3799756 0.4372379 -0.2019305 -2.6559327 20 I -2.4259838 0.2721840 -0.2630854 0.1153658 -1.9677571 0.3799756 -0.4372379 0.2019305 -2.6559327 21 I -1.9677571 0.3799756 -0.1153658 0.2019305 -2.6559327 0.4372379 -0.2721840 0.2630854 -2.4259838 22 I -2.4259838 -0.2721840 0.2630854 -0.1153658 -1.9677571 0.3799756 0.4372379 0.2019305 -2.6559327 23 I -1.9677571 -0.3799756 -0.1153658 -0.2019305 -2.6559327 -0.4372379 -0.2721840 -0.2630854 -2.4259838 24 I -1.9677571 0.3799756 0.1153658 0.2019305 -2.6559327 -0.4372379 0.2721840 -0.2630854 -2.4259838 25 I -2.4259838 -0.2721840 -0.2630854 -0.1153658 -1.9677571 -0.3799756 -0.4372379 -0.2019305 -2.6559327 26 I -2.6559327 -0.4372379 0.2019305 -0.2630854 -2.4259838 0.2721840 0.3799756 0.1153658 -1.9677571 27 I -2.6559327 -0.4372379 -0.2019305 -0.2630854 -2.4259838 -0.2721840 -0.3799756 -0.1153658 -1.9677571 28 I -2.6559327 0.4372379 0.2019305 0.2630854 -2.4259838 -0.2721840 0.3799756 -0.1153658 -1.9677571 29 I -2.6559327 0.4372379 -0.2019305 0.2630854 -2.4259838 0.2721840 -0.3799756 0.1153658 -1.9677571 30 I -1.9677571 -0.3799756 0.1153658 -0.2019305 -2.6559327 0.4372379 0.2721840 0.2630854 -2.4259838 31 I -2.4259838 0.2721840 0.2630854 0.1153658 -1.9677571 -0.3799756 0.4372379 -0.2019305 -2.6559327 32 I -2.4259838 0.2721840 -0.2630854 0.1153658 -1.9677571 0.3799756 -0.4372379 0.2019305 -2.6559327 33 I -1.9677571 0.3799756 -0.1153658 0.2019305 -2.6559327 0.4372379 -0.2721840 0.2630854 -2.4259838 34 I -2.4259838 -0.2721840 0.2630854 -0.1153658 -1.9677571 0.3799756 0.4372379 0.2019305 -2.6559327 35 I -1.9677571 -0.3799756 -0.1153658 -0.2019305 -2.6559327 -0.4372379 -0.2721840 -0.2630854 -2.4259838 36 I -1.9677571 0.3799756 0.1153658 0.2019305 -2.6559327 -0.4372379 0.2721840 -0.2630854 -2.4259838 37 I -2.4259838 -0.2721840 -0.2630854 -0.1153658 -1.9677571 -0.3799756 -0.4372379 -0.2019305 -2.6559327 38 I -2.6559327 -0.4372379 0.2019305 -0.2630854 -2.4259838 0.2721840 0.3799756 0.1153658 -1.9677571 39 I -2.6559327 -0.4372379 -0.2019305 -0.2630854 -2.4259838 -0.2721840 -0.3799756 -0.1153658 -1.9677571 40 I -2.6559327 0.4372379 0.2019305 0.2630854 -2.4259838 -0.2721840 0.3799756 -0.1153658 -1.9677571 41 Hg 2.3338200 -0.0719182 -0.0353098 -0.0353098 2.3338200 -0.0719182 -0.0719182 -0.0353098 2.3338200 42 Hg 2.3338200 -0.0719182 0.0353098 -0.0353098 2.3338200 0.0719182 0.0719182 0.0353098 2.3338200 43 Hg 2.3338200 0.0719182 0.0353098 0.0353098 2.3338200 -0.0719182 0.0719182 -0.0353098 2.3338200 44 Hg 2.3338200 0.0719182 -0.0353098 0.0353098 2.3338200 0.0719182 -0.0719182 0.0353098 2.3338200 45 Hg 2.3338200 -0.0719182 -0.0353098 -0.0353098 2.3338200 -0.0719182 -0.0719182 -0.0353098 2.3338200 46 Hg 2.3338200 -0.0719182 0.0353098 -0.0353098 2.3338200 0.0719182 0.0719182 0.0353098 2.3338200 47 Hg 2.3338200 0.0719182 0.0353098 0.0353098 2.3338200 -0.0719182 0.0719182 -0.0353098 2.3338200 48 Hg 2.3338200 0.0719182 -0.0353098 0.0353098 2.3338200 0.0719182 -0.0719182 0.0353098 2.3338200 49 Hg 2.1301939 0.5047794 -0.2488978 0.6343586 1.8888979 -0.7598220 -0.0593890 -0.4344628 2.3542440 50 Hg 2.3542440 -0.0593890 -0.4344628 -0.2488978 2.1301939 0.5047794 -0.7598220 0.6343586 1.8888979 51 Hg 1.8888979 -0.7598220 0.6343586 -0.4344628 2.3542440 -0.0593890 0.5047794 -0.2488978 2.1301939 52 Hg 1.8888979 -0.7598220 -0.6343586 -0.4344628 2.3542440 0.0593890 -0.5047794 0.2488978 2.1301939 53 Hg 2.3542440 0.0593890 0.4344628 0.2488978 2.1301939 0.5047794 0.7598220 0.6343586 1.8888979 54 Hg 1.8888979 0.7598220 0.6343586 0.4344628 2.3542440 0.0593890 0.5047794 0.2488978 2.1301939 55 Hg 2.3542440 -0.0593890 0.4344628 -0.2488978 2.1301939 -0.5047794 0.7598220 -0.6343586 1.8888979 56 Hg 2.3542440 0.0593890 -0.4344628 0.2488978 2.1301939 -0.5047794 -0.7598220 -0.6343586 1.8888979 57 Hg 1.8888979 0.7598220 -0.6343586 0.4344628 2.3542440 -0.0593890 -0.5047794 -0.2488978 2.1301939 58 Hg 2.1301939 -0.5047794 0.2488978 -0.6343586 1.8888979 -0.7598220 0.0593890 -0.4344628 2.3542440 59 Hg 2.1301939 -0.5047794 -0.2488978 -0.6343586 1.8888979 0.7598220 -0.0593890 0.4344628 2.3542440 60 Hg 2.1301939 0.5047794 0.2488978 0.6343586 1.8888979 0.7598220 0.0593890 0.4344628 2.3542440 61 Hg 2.1301939 0.5047794 -0.2488978 0.6343586 1.8888979 -0.7598220 -0.0593890 -0.4344628 2.3542440 62 Hg 2.3542440 -0.0593890 -0.4344628 -0.2488978 2.1301939 0.5047794 -0.7598220 0.6343586 1.8888979 63 Hg 1.8888979 -0.7598220 0.6343586 -0.4344628 2.3542440 -0.0593890 0.5047794 -0.2488978 2.1301939 64 Hg 1.8888979 -0.7598220 -0.6343586 -0.4344628 2.3542440 0.0593890 -0.5047794 0.2488978 2.1301939 65 Hg 2.3542440 0.0593890 0.4344628 0.2488978 2.1301939 0.5047794 0.7598220 0.6343586 1.8888979 66 Hg 1.8888979 0.7598220 0.6343586 0.4344628 2.3542440 0.0593890 0.5047794 0.2488978 2.1301939 67 Hg 2.3542440 -0.0593890 0.4344628 -0.2488978 2.1301939 -0.5047794 0.7598220 -0.6343586 1.8888979 68 Hg 2.3542440 0.0593890 -0.4344628 0.2488978 2.1301939 -0.5047794 -0.7598220 -0.6343586 1.8888979 69 Hg 1.8888979 0.7598220 -0.6343586 0.4344628 2.3542440 -0.0593890 -0.5047794 -0.2488978 2.1301939 70 Hg 2.1301939 -0.5047794 0.2488978 -0.6343586 1.8888979 -0.7598220 0.0593890 -0.4344628 2.3542440 71 Hg 2.1301939 -0.5047794 -0.2488978 -0.6343586 1.8888979 0.7598220 -0.0593890 0.4344628 2.3542440 72 Hg 2.1301939 0.5047794 0.2488978 0.6343586 1.8888979 0.7598220 0.0593890 0.4344628 2.3542440 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (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: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.458 ( 0.000 0.000 0.000) 0.000 0.487 ( 0.000 0.000 0.000) 0.000 0.487 ( 0.000 0.000 0.000) 0.000 0.526 ( 0.000 0.000 0.000) 0.000 0.526 ( 0.000 0.000 0.000) 0.000 0.526 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.568 ( 0.000 0.000 0.000) 0.000 0.568 ( 0.000 0.000 0.000) 0.000 0.717 ( 0.000 0.000 0.000) 0.000 0.717 ( 0.000 0.000 0.000) 0.000 0.717 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.828 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.517 ( 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 1.526 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.132 ( 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 2.136 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.179 ( 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 2.284 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 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 2.467 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.719 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 6.302 ( 0.000 0.000 0.000) 0.000 6.302 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 0.000) 0.000 6.922 ( 0.000 0.000 0.000) 0.000 6.922 ( 0.000 0.000 0.000) 0.000 6.936 ( 0.000 0.000 0.000) 0.000 6.936 ( 0.000 0.000 0.000) 0.000 6.936 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.722 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( 10.464 0.000 0.000) 10.464 0.217 ( 10.203 0.000 0.000) 10.203 0.408 ( -0.188 0.000 0.000) 0.188 0.442 ( 13.450 0.000 0.000) 13.450 0.460 ( -0.364 0.000 0.000) 0.364 0.500 ( -1.073 0.000 0.000) 1.073 0.526 ( 0.178 0.000 0.000) 0.178 0.537 ( 6.281 0.000 0.000) 6.281 0.539 ( -2.670 0.000 0.000) 2.670 0.556 ( -1.020 0.000 0.000) 1.020 0.574 ( 1.057 0.000 0.000) 1.057 0.586 ( 0.559 0.000 0.000) 0.559 0.603 ( 4.806 0.000 0.000) 4.806 0.603 ( 1.243 0.000 0.000) 1.243 0.640 ( -5.029 0.000 0.000) 5.029 0.672 ( -3.692 0.000 0.000) 3.692 0.676 ( -3.034 0.000 0.000) 3.034 0.694 ( -0.322 0.000 0.000) 0.322 0.694 ( -3.769 0.000 0.000) 3.769 0.712 ( -3.989 0.000 0.000) 3.989 0.721 ( -1.927 0.000 0.000) 1.927 0.731 ( -2.117 0.000 0.000) 2.117 0.758 ( -0.499 0.000 0.000) 0.499 0.762 ( 0.101 0.000 0.000) 0.101 0.774 ( 1.015 0.000 0.000) 1.015 0.778 ( 0.244 0.000 0.000) 0.244 0.788 ( 1.472 0.000 0.000) 1.472 0.810 ( 0.764 0.000 0.000) 0.764 0.810 ( -1.532 0.000 0.000) 1.532 0.833 ( -0.482 0.000 0.000) 0.482 0.833 ( -1.072 0.000 0.000) 1.072 0.838 ( -3.141 0.000 0.000) 3.141 0.852 ( -0.785 0.000 0.000) 0.785 0.863 ( 2.782 0.000 0.000) 2.782 0.870 ( 2.324 0.000 0.000) 2.324 0.887 ( 2.305 0.000 0.000) 2.305 0.891 ( 1.441 0.000 0.000) 1.441 0.906 ( -2.271 0.000 0.000) 2.271 0.906 ( 2.656 0.000 0.000) 2.656 0.963 ( 2.177 0.000 0.000) 2.177 0.965 ( 0.497 0.000 0.000) 0.497 0.975 ( -0.559 0.000 0.000) 0.559 0.979 ( 0.049 0.000 0.000) 0.049 0.992 ( 3.364 0.000 0.000) 3.364 0.992 ( 0.600 0.000 0.000) 0.600 0.996 ( 0.405 0.000 0.000) 0.405 0.997 ( -0.904 0.000 0.000) 0.904 1.001 ( -1.219 0.000 0.000) 1.219 1.003 ( -0.320 0.000 0.000) 0.320 1.025 ( 0.662 0.000 0.000) 0.662 1.043 ( 1.221 0.000 0.000) 1.221 1.046 ( 2.691 0.000 0.000) 2.691 1.069 ( -2.698 0.000 0.000) 2.698 1.072 ( -2.435 0.000 0.000) 2.435 1.093 ( 1.867 0.000 0.000) 1.867 1.112 ( 0.609 0.000 0.000) 0.609 1.121 ( 2.177 0.000 0.000) 2.177 1.128 ( 0.462 0.000 0.000) 0.462 1.149 ( -2.246 0.000 0.000) 2.246 1.170 ( -3.538 0.000 0.000) 3.538 1.210 ( -0.192 0.000 0.000) 0.192 1.218 ( -2.167 0.000 0.000) 2.167 1.224 ( 0.250 0.000 0.000) 0.250 1.225 ( -0.987 0.000 0.000) 0.987 1.246 ( -1.070 0.000 0.000) 1.070 1.246 ( 1.999 0.000 0.000) 1.999 1.250 ( 2.563 0.000 0.000) 2.563 1.267 ( -0.002 0.000 0.000) 0.002 1.286 ( -1.468 0.000 0.000) 1.468 1.304 ( 2.054 0.000 0.000) 2.054 1.310 ( -0.276 0.000 0.000) 0.276 1.320 ( 0.835 0.000 0.000) 0.835 1.337 ( 1.225 0.000 0.000) 1.225 1.357 ( -1.318 0.000 0.000) 1.318 1.359 ( 3.605 0.000 0.000) 3.605 1.370 ( 0.349 0.000 0.000) 0.349 1.407 ( -3.202 0.000 0.000) 3.202 1.417 ( 0.406 0.000 0.000) 0.406 1.423 ( 1.043 0.000 0.000) 1.043 1.437 ( -1.141 0.000 0.000) 1.141 1.442 ( -0.913 0.000 0.000) 0.913 1.450 ( -3.622 0.000 0.000) 3.622 1.457 ( 1.158 0.000 0.000) 1.158 1.466 ( -1.476 0.000 0.000) 1.476 1.479 ( -0.926 0.000 0.000) 0.926 1.480 ( -2.022 0.000 0.000) 2.022 1.486 ( -1.430 0.000 0.000) 1.430 1.489 ( 5.789 0.000 0.000) 5.789 1.497 ( -0.246 0.000 0.000) 0.246 1.513 ( 0.344 0.000 0.000) 0.344 1.519 ( -0.511 0.000 0.000) 0.511 1.531 ( 0.989 0.000 0.000) 0.989 1.534 ( 0.687 0.000 0.000) 0.687 1.540 ( 0.347 0.000 0.000) 0.347 1.544 ( -1.531 0.000 0.000) 1.531 1.558 ( 0.612 0.000 0.000) 0.612 1.565 ( -0.208 0.000 0.000) 0.208 1.568 ( -0.304 0.000 0.000) 0.304 1.578 ( -2.026 0.000 0.000) 2.026 1.583 ( 0.557 0.000 0.000) 0.557 1.603 ( 0.399 0.000 0.000) 0.399 1.640 ( 2.881 0.000 0.000) 2.881 1.652 ( 3.246 0.000 0.000) 3.246 1.661 ( -1.096 0.000 0.000) 1.096 1.677 ( -1.041 0.000 0.000) 1.041 1.706 ( 3.407 0.000 0.000) 3.407 1.711 ( -0.780 0.000 0.000) 0.780 1.718 ( -0.281 0.000 0.000) 0.281 1.720 ( 1.232 0.000 0.000) 1.232 2.009 ( -9.674 0.000 0.000) 9.674 2.121 ( -0.380 0.000 0.000) 0.380 2.143 ( 0.963 0.000 0.000) 0.963 2.143 ( 0.340 0.000 0.000) 0.340 2.153 ( 0.463 0.000 0.000) 0.463 2.163 ( 2.294 0.000 0.000) 2.294 2.180 ( 0.239 0.000 0.000) 0.239 2.187 ( 1.276 0.000 0.000) 1.276 2.192 ( 1.392 0.000 0.000) 1.392 2.194 ( 0.629 0.000 0.000) 0.629 2.244 ( -2.316 0.000 0.000) 2.316 2.260 ( -0.276 0.000 0.000) 0.276 2.266 ( -2.176 0.000 0.000) 2.176 2.273 ( -0.312 0.000 0.000) 0.312 2.281 ( -1.877 0.000 0.000) 1.877 2.297 ( -0.292 0.000 0.000) 0.292 2.336 ( 2.521 0.000 0.000) 2.521 2.363 ( -5.505 0.000 0.000) 5.505 2.377 ( -3.684 0.000 0.000) 3.684 2.390 ( -2.161 0.000 0.000) 2.161 2.405 ( -1.186 0.000 0.000) 1.186 2.432 ( -1.152 0.000 0.000) 1.152 2.483 ( -1.710 0.000 0.000) 1.710 2.572 ( -0.829 0.000 0.000) 0.829 2.584 ( -0.895 0.000 0.000) 0.895 2.592 ( 0.170 0.000 0.000) 0.170 2.599 ( -0.253 0.000 0.000) 0.253 2.628 ( -0.333 0.000 0.000) 0.333 2.635 ( 0.680 0.000 0.000) 0.680 2.644 ( -0.643 0.000 0.000) 0.643 2.672 ( 1.446 0.000 0.000) 1.446 2.678 ( -0.674 0.000 0.000) 0.674 2.684 ( 0.600 0.000 0.000) 0.600 2.687 ( 1.996 0.000 0.000) 1.996 2.695 ( 1.792 0.000 0.000) 1.792 2.734 ( -0.895 0.000 0.000) 0.895 2.757 ( 0.119 0.000 0.000) 0.119 2.776 ( 1.541 0.000 0.000) 1.541 2.788 ( -1.362 0.000 0.000) 1.362 2.789 ( 0.470 0.000 0.000) 0.470 2.790 ( 0.142 0.000 0.000) 0.142 2.792 ( 1.597 0.000 0.000) 1.597 2.805 ( 0.156 0.000 0.000) 0.156 2.825 ( 3.977 0.000 0.000) 3.977 2.852 ( 0.733 0.000 0.000) 0.733 2.867 ( 1.229 0.000 0.000) 1.229 2.884 ( -1.242 0.000 0.000) 1.242 3.006 ( -0.335 0.000 0.000) 0.335 3.022 ( 0.661 0.000 0.000) 0.661 3.075 ( 4.197 0.000 0.000) 4.197 3.079 ( 1.585 0.000 0.000) 1.585 3.204 ( 2.085 0.000 0.000) 2.085 3.210 ( 2.472 0.000 0.000) 2.472 3.219 ( 4.559 0.000 0.000) 4.559 3.221 ( 0.255 0.000 0.000) 0.255 3.351 ( -3.946 0.000 0.000) 3.946 3.372 ( -2.547 0.000 0.000) 2.547 3.383 ( -0.216 0.000 0.000) 0.216 3.727 ( -9.672 0.000 0.000) 9.672 4.123 ( 1.296 0.000 0.000) 1.296 4.132 ( 1.470 0.000 0.000) 1.470 4.179 ( 6.689 0.000 0.000) 6.689 4.468 ( -5.449 0.000 0.000) 5.449 5.667 ( 0.217 0.000 0.000) 0.217 5.668 ( 0.220 0.000 0.000) 0.220 5.671 ( 0.216 0.000 0.000) 0.216 5.687 ( -0.682 0.000 0.000) 0.682 5.689 ( -0.109 0.000 0.000) 0.109 5.694 ( -0.145 0.000 0.000) 0.145 5.698 ( 0.334 0.000 0.000) 0.334 5.716 ( -0.389 0.000 0.000) 0.389 5.881 ( 0.354 0.000 0.000) 0.354 5.902 ( -0.509 0.000 0.000) 0.509 5.913 ( 3.558 0.000 0.000) 3.558 5.926 ( 1.897 0.000 0.000) 1.897 5.947 ( 2.417 0.000 0.000) 2.417 6.127 ( -6.432 0.000 0.000) 6.432 6.132 ( -5.199 0.000 0.000) 5.199 6.172 ( -4.377 0.000 0.000) 4.377 6.293 ( 0.425 0.000 0.000) 0.425 6.302 ( -0.011 0.000 0.000) 0.011 6.324 ( 3.366 0.000 0.000) 3.366 6.356 ( 3.547 0.000 0.000) 3.547 6.411 ( 7.105 0.000 0.000) 7.105 6.615 ( -1.490 0.000 0.000) 1.490 6.622 ( -1.386 0.000 0.000) 1.386 6.622 ( -1.991 0.000 0.000) 1.991 6.779 ( -1.419 0.000 0.000) 1.419 6.805 ( -0.735 0.000 0.000) 0.735 6.821 ( -0.438 0.000 0.000) 0.438 6.839 ( -2.730 0.000 0.000) 2.730 6.876 ( 0.523 0.000 0.000) 0.523 6.922 ( 0.045 0.000 0.000) 0.045 6.932 ( -0.322 0.000 0.000) 0.322 6.948 ( 4.140 0.000 0.000) 4.140 6.950 ( -1.958 0.000 0.000) 1.958 6.968 ( 2.977 0.000 0.000) 2.977 6.988 ( 3.723 0.000 0.000) 3.723 7.094 ( -1.405 0.000 0.000) 1.405 7.094 ( -1.364 0.000 0.000) 1.364 7.101 ( -1.673 0.000 0.000) 1.673 7.111 ( 0.208 0.000 0.000) 0.208 7.117 ( -0.042 0.000 0.000) 0.042 7.724 ( 0.203 0.000 0.000) 0.203 7.733 ( -0.160 0.000 0.000) 0.160 7.735 ( 0.012 0.000 0.000) 0.012 7.735 ( 0.012 0.000 0.000) 0.012 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( -3.505 0.000 0.000) 3.505 0.353 ( 3.505 0.000 0.000) 3.505 0.389 ( -7.636 0.000 0.000) 7.636 0.389 ( 7.636 0.000 0.000) 7.636 0.518 ( -1.196 0.000 0.000) 1.196 0.518 ( 1.196 0.000 0.000) 1.196 0.525 ( -3.323 0.000 0.000) 3.323 0.525 ( 3.323 0.000 0.000) 3.323 0.547 ( -0.861 0.000 0.000) 0.861 0.547 ( 0.861 0.000 0.000) 0.861 0.594 ( -0.789 0.000 0.000) 0.789 0.594 ( 0.789 0.000 0.000) 0.789 0.612 ( -2.642 0.000 0.000) 2.642 0.612 ( 2.642 0.000 0.000) 2.642 0.635 ( -2.191 0.000 0.000) 2.191 0.635 ( 2.191 0.000 0.000) 2.191 0.661 ( -2.508 0.000 0.000) 2.508 0.661 ( 2.508 0.000 0.000) 2.508 0.691 ( -1.544 0.000 0.000) 1.544 0.691 ( 1.544 0.000 0.000) 1.544 0.741 ( -0.467 0.000 0.000) 0.467 0.741 ( 0.467 0.000 0.000) 0.467 0.758 ( -0.564 0.000 0.000) 0.564 0.758 ( 0.564 0.000 0.000) 0.564 0.775 ( -0.389 0.000 0.000) 0.389 0.775 ( 0.389 0.000 0.000) 0.389 0.799 ( -0.294 0.000 0.000) 0.294 0.799 ( 0.294 0.000 0.000) 0.294 0.823 ( -0.278 0.000 0.000) 0.278 0.823 ( 0.278 0.000 0.000) 0.278 0.825 ( -1.357 0.000 0.000) 1.357 0.825 ( 1.357 0.000 0.000) 1.357 0.841 ( -3.379 0.000 0.000) 3.379 0.841 ( 3.379 0.000 0.000) 3.379 0.897 ( -0.757 0.000 0.000) 0.757 0.897 ( 0.757 0.000 0.000) 0.757 0.909 ( -2.122 0.000 0.000) 2.122 0.909 ( 2.122 0.000 0.000) 2.122 0.960 ( -4.025 0.000 0.000) 4.025 0.960 ( 4.025 0.000 0.000) 4.025 0.976 ( -1.242 0.000 0.000) 1.242 0.976 ( 1.242 0.000 0.000) 1.242 0.979 ( -0.723 0.000 0.000) 0.723 0.979 ( 0.723 0.000 0.000) 0.723 0.991 ( -1.192 0.000 0.000) 1.192 0.991 ( 1.192 0.000 0.000) 1.192 1.017 ( -0.827 0.000 0.000) 0.827 1.017 ( 0.827 0.000 0.000) 0.827 1.026 ( -0.663 0.000 0.000) 0.663 1.026 ( 0.663 0.000 0.000) 0.663 1.050 ( -4.299 0.000 0.000) 4.299 1.050 ( 4.299 0.000 0.000) 4.299 1.072 ( -4.871 0.000 0.000) 4.871 1.072 ( 4.871 0.000 0.000) 4.871 1.095 ( -2.263 0.000 0.000) 2.263 1.095 ( 2.263 0.000 0.000) 2.263 1.108 ( -1.279 0.000 0.000) 1.279 1.108 ( 1.279 0.000 0.000) 1.279 1.159 ( -2.400 0.000 0.000) 2.400 1.159 ( 2.400 0.000 0.000) 2.400 1.165 ( -3.027 0.000 0.000) 3.027 1.165 ( 3.027 0.000 0.000) 3.027 1.240 ( -1.325 0.000 0.000) 1.325 1.240 ( 1.325 0.000 0.000) 1.325 1.251 ( -1.488 0.000 0.000) 1.488 1.251 ( 1.488 0.000 0.000) 1.488 1.290 ( -0.565 0.000 0.000) 0.565 1.290 ( 0.565 0.000 0.000) 0.565 1.308 ( -3.084 0.000 0.000) 3.084 1.308 ( 3.084 0.000 0.000) 3.084 1.320 ( -1.168 0.000 0.000) 1.168 1.320 ( 1.168 0.000 0.000) 1.168 1.342 ( -1.836 0.000 0.000) 1.836 1.342 ( 1.836 0.000 0.000) 1.836 1.357 ( -3.096 0.000 0.000) 3.096 1.357 ( 3.096 0.000 0.000) 3.096 1.406 ( -0.526 0.000 0.000) 0.526 1.406 ( 0.526 0.000 0.000) 0.526 1.420 ( -0.466 0.000 0.000) 0.466 1.420 ( 0.466 0.000 0.000) 0.466 1.431 ( -0.301 0.000 0.000) 0.301 1.431 ( 0.301 0.000 0.000) 0.301 1.455 ( -0.815 0.000 0.000) 0.815 1.455 ( 0.815 0.000 0.000) 0.815 1.464 ( -0.180 0.000 0.000) 0.180 1.464 ( 0.180 0.000 0.000) 0.180 1.485 ( -1.006 0.000 0.000) 1.006 1.485 ( 1.006 0.000 0.000) 1.006 1.513 ( -0.676 0.000 0.000) 0.676 1.513 ( 0.676 0.000 0.000) 0.676 1.523 ( -0.514 0.000 0.000) 0.514 1.523 ( 0.514 0.000 0.000) 0.514 1.538 ( -0.090 0.000 0.000) 0.090 1.538 ( 0.090 0.000 0.000) 0.090 1.554 ( -0.003 0.000 0.000) 0.003 1.554 ( 0.003 0.000 0.000) 0.003 1.563 ( -0.072 0.000 0.000) 0.072 1.563 ( 0.072 0.000 0.000) 0.072 1.600 ( -1.074 0.000 0.000) 1.074 1.600 ( 1.074 0.000 0.000) 1.074 1.616 ( -3.830 0.000 0.000) 3.830 1.616 ( 3.830 0.000 0.000) 3.830 1.667 ( -0.603 0.000 0.000) 0.603 1.667 ( 0.603 0.000 0.000) 0.603 1.703 ( -1.601 0.000 0.000) 1.601 1.703 ( 1.601 0.000 0.000) 1.601 1.723 ( -1.607 0.000 0.000) 1.607 1.723 ( 1.607 0.000 0.000) 1.607 1.820 ( -8.628 0.000 0.000) 8.628 1.820 ( 8.628 0.000 0.000) 8.628 2.138 ( -2.019 0.000 0.000) 2.019 2.138 ( 2.019 0.000 0.000) 2.019 2.151 ( -0.430 0.000 0.000) 0.430 2.151 ( 0.430 0.000 0.000) 0.430 2.191 ( -0.651 0.000 0.000) 0.651 2.191 ( 0.651 0.000 0.000) 0.651 2.196 ( -0.570 0.000 0.000) 0.570 2.196 ( 0.570 0.000 0.000) 0.570 2.215 ( -2.451 0.000 0.000) 2.451 2.215 ( 2.451 0.000 0.000) 2.451 2.233 ( -2.667 0.000 0.000) 2.667 2.233 ( 2.667 0.000 0.000) 2.667 2.283 ( -2.686 0.000 0.000) 2.686 2.283 ( 2.686 0.000 0.000) 2.686 2.286 ( -0.701 0.000 0.000) 0.701 2.286 ( 0.701 0.000 0.000) 0.701 2.354 ( -0.617 0.000 0.000) 0.617 2.354 ( 0.617 0.000 0.000) 0.617 2.379 ( -1.822 0.000 0.000) 1.822 2.379 ( 1.822 0.000 0.000) 1.822 2.444 ( -1.792 0.000 0.000) 1.792 2.444 ( 1.792 0.000 0.000) 1.792 2.568 ( -0.466 0.000 0.000) 0.466 2.568 ( 0.466 0.000 0.000) 0.466 2.595 ( -0.127 0.000 0.000) 0.127 2.595 ( 0.127 0.000 0.000) 0.127 2.631 ( -0.524 0.000 0.000) 0.524 2.631 ( 0.524 0.000 0.000) 0.524 2.658 ( -1.366 0.000 0.000) 1.366 2.658 ( 1.366 0.000 0.000) 1.366 2.695 ( -0.407 0.000 0.000) 0.407 2.695 ( 0.407 0.000 0.000) 0.407 2.702 ( -1.652 0.000 0.000) 1.652 2.702 ( 1.652 0.000 0.000) 1.652 2.735 ( -2.207 0.000 0.000) 2.207 2.735 ( 2.207 0.000 0.000) 2.207 2.778 ( -0.403 0.000 0.000) 0.403 2.778 ( 0.403 0.000 0.000) 0.403 2.800 ( -0.620 0.000 0.000) 0.620 2.800 ( 0.620 0.000 0.000) 0.620 2.801 ( -0.552 0.000 0.000) 0.552 2.801 ( 0.552 0.000 0.000) 0.552 2.873 ( -0.198 0.000 0.000) 0.198 2.873 ( 0.198 0.000 0.000) 0.198 2.875 ( -0.020 0.000 0.000) 0.020 2.875 ( 0.020 0.000 0.000) 0.020 3.017 ( -1.265 0.000 0.000) 1.265 3.017 ( 1.265 0.000 0.000) 1.265 3.102 ( -0.492 0.000 0.000) 0.492 3.102 ( 0.492 0.000 0.000) 0.492 3.235 ( -0.884 0.000 0.000) 0.884 3.235 ( 0.884 0.000 0.000) 0.884 3.251 ( -2.143 0.000 0.000) 2.143 3.251 ( 2.143 0.000 0.000) 2.143 3.317 ( -2.014 0.000 0.000) 2.014 3.317 ( 2.014 0.000 0.000) 2.014 3.507 ( -11.920 0.000 0.000) 11.920 3.507 ( 11.920 0.000 0.000) 11.920 4.143 ( -0.441 0.000 0.000) 0.441 4.143 ( 0.441 0.000 0.000) 0.441 4.330 ( -8.236 0.000 0.000) 8.236 4.330 ( 8.236 0.000 0.000) 8.236 5.672 ( -0.164 0.000 0.000) 0.164 5.672 ( 0.164 0.000 0.000) 0.164 5.674 ( -0.533 0.000 0.000) 0.533 5.674 ( 0.533 0.000 0.000) 0.533 5.690 ( -0.210 0.000 0.000) 0.210 5.690 ( 0.210 0.000 0.000) 0.210 5.707 ( -0.489 0.000 0.000) 0.489 5.707 ( 0.489 0.000 0.000) 0.489 5.890 ( -0.609 0.000 0.000) 0.609 5.890 ( 0.609 0.000 0.000) 0.609 5.969 ( -1.548 0.000 0.000) 1.548 5.969 ( 1.548 0.000 0.000) 1.548 6.006 ( -5.842 0.000 0.000) 5.842 6.006 ( 5.842 0.000 0.000) 5.842 6.093 ( -2.370 0.000 0.000) 2.370 6.093 ( 2.370 0.000 0.000) 2.370 6.300 ( -0.229 0.000 0.000) 0.229 6.300 ( 0.229 0.000 0.000) 0.229 6.382 ( -1.381 0.000 0.000) 1.381 6.382 ( 1.381 0.000 0.000) 1.381 6.540 ( -6.022 0.000 0.000) 6.022 6.540 ( 6.022 0.000 0.000) 6.022 6.596 ( -0.227 0.000 0.000) 0.227 6.596 ( 0.227 0.000 0.000) 0.227 6.791 ( -2.079 0.000 0.000) 2.079 6.791 ( 2.079 0.000 0.000) 2.079 6.810 ( -0.706 0.000 0.000) 0.706 6.810 ( 0.706 0.000 0.000) 0.706 6.905 ( -2.320 0.000 0.000) 2.320 6.905 ( 2.320 0.000 0.000) 2.320 6.925 ( -0.304 0.000 0.000) 0.304 6.925 ( 0.304 0.000 0.000) 0.304 7.003 ( -0.557 0.000 0.000) 0.557 7.003 ( 0.557 0.000 0.000) 0.557 7.055 ( -3.053 0.000 0.000) 3.053 7.055 ( 3.053 0.000 0.000) 3.053 7.071 ( -0.081 0.000 0.000) 0.081 7.071 ( 0.081 0.000 0.000) 0.081 7.115 ( -0.191 0.000 0.000) 0.191 7.115 ( 0.191 0.000 0.000) 0.191 7.729 ( -0.255 0.000 0.000) 0.255 7.729 ( 0.255 0.000 0.000) 0.255 7.735 ( -0.001 0.000 0.000) 0.001 7.735 ( 0.001 0.000 0.000) 0.001 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 6.686 6.560 0.000) 9.366 0.324 ( 6.868 7.144 0.000) 9.910 0.428 ( -0.903 0.959 0.000) 1.318 0.469 ( 0.482 0.875 0.000) 0.999 0.498 ( 2.008 1.129 0.000) 2.304 0.501 ( 0.115 -0.641 0.000) 0.652 0.532 ( 4.141 -0.306 0.000) 4.152 0.538 ( -1.073 -1.425 0.000) 1.783 0.561 ( -0.718 0.479 0.000) 0.863 0.563 ( 3.554 5.294 0.000) 6.376 0.565 ( -0.931 0.517 0.000) 1.065 0.598 ( -0.734 0.934 0.000) 1.188 0.599 ( 0.929 -0.269 0.000) 0.967 0.618 ( 0.532 1.105 0.000) 1.226 0.639 ( -1.122 1.276 0.000) 1.700 0.650 ( -3.133 -1.087 0.000) 3.316 0.653 ( 1.214 -4.990 0.000) 5.135 0.676 ( -0.377 -2.248 0.000) 2.280 0.679 ( -0.750 0.764 0.000) 1.071 0.684 ( -0.697 -3.241 0.000) 3.315 0.711 ( -0.772 -0.327 0.000) 0.838 0.720 ( -1.343 0.942 0.000) 1.640 0.727 ( -2.749 0.296 0.000) 2.765 0.748 ( -0.170 -2.572 0.000) 2.577 0.758 ( -2.327 -2.463 0.000) 3.388 0.780 ( -0.336 0.399 0.000) 0.521 0.783 ( -0.580 0.974 0.000) 1.134 0.809 ( 1.488 -0.366 0.000) 1.532 0.810 ( -1.094 -1.274 0.000) 1.679 0.834 ( 0.892 2.141 0.000) 2.319 0.837 ( -0.882 -0.455 0.000) 0.992 0.839 ( 2.577 -0.539 0.000) 2.633 0.846 ( 0.790 1.387 0.000) 1.596 0.857 ( 0.459 -1.677 0.000) 1.739 0.886 ( 1.322 -0.831 0.000) 1.562 0.897 ( 0.717 1.891 0.000) 2.022 0.910 ( -1.492 1.137 0.000) 1.876 0.913 ( -1.466 -2.148 0.000) 2.601 0.932 ( -1.247 3.049 0.000) 3.295 0.940 ( 1.153 -0.519 0.000) 1.264 0.952 ( 0.224 0.981 0.000) 1.006 0.965 ( -1.369 0.729 0.000) 1.551 0.972 ( 1.004 0.662 0.000) 1.202 0.986 ( 0.902 -1.368 0.000) 1.639 0.990 ( -0.719 -0.538 0.000) 0.898 1.000 ( 1.039 2.079 0.000) 2.324 1.010 ( -0.130 -0.075 0.000) 0.150 1.018 ( 1.572 2.747 0.000) 3.165 1.019 ( 0.525 0.354 0.000) 0.633 1.039 ( 1.368 1.686 0.000) 2.171 1.052 ( 2.758 0.280 0.000) 2.772 1.056 ( 0.515 -0.379 0.000) 0.639 1.064 ( -0.172 -2.016 0.000) 2.024 1.084 ( 0.584 1.032 0.000) 1.186 1.106 ( -1.113 1.807 0.000) 2.122 1.117 ( 0.840 -0.231 0.000) 0.871 1.119 ( 1.655 0.019 0.000) 1.655 1.146 ( -1.012 -1.024 0.000) 1.439 1.150 ( -1.082 1.780 0.000) 2.083 1.189 ( -2.807 -0.089 0.000) 2.809 1.194 ( 0.616 -1.824 0.000) 1.925 1.205 ( -1.108 -0.581 0.000) 1.251 1.217 ( 2.344 -3.163 0.000) 3.937 1.226 ( -0.111 1.290 0.000) 1.295 1.236 ( -1.876 -0.311 0.000) 1.901 1.252 ( 0.568 0.463 0.000) 0.733 1.254 ( 0.006 -1.350 0.000) 1.350 1.268 ( 2.110 0.785 0.000) 2.251 1.277 ( -0.035 -0.561 0.000) 0.562 1.299 ( 0.952 1.945 0.000) 2.165 1.302 ( 1.689 1.069 0.000) 1.999 1.320 ( -0.393 -1.591 0.000) 1.639 1.341 ( -0.998 3.659 0.000) 3.793 1.365 ( -0.060 -0.736 0.000) 0.738 1.367 ( 0.754 1.969 0.000) 2.108 1.395 ( -0.154 -2.015 0.000) 2.021 1.412 ( -1.507 -0.279 0.000) 1.533 1.415 ( -2.040 0.133 0.000) 2.044 1.427 ( -0.666 -0.197 0.000) 0.695 1.429 ( -0.763 0.703 0.000) 1.037 1.433 ( -0.495 -1.046 0.000) 1.157 1.443 ( -0.800 -1.382 0.000) 1.597 1.456 ( 0.303 1.065 0.000) 1.107 1.465 ( -0.190 -0.056 0.000) 0.198 1.469 ( 1.914 -1.966 0.000) 2.744 1.481 ( -1.225 0.832 0.000) 1.481 1.492 ( 0.668 0.002 0.000) 0.668 1.499 ( 0.101 -0.106 0.000) 0.147 1.503 ( 0.814 -0.919 0.000) 1.228 1.509 ( -1.139 -0.581 0.000) 1.279 1.518 ( 0.321 0.003 0.000) 0.321 1.523 ( 1.499 1.653 0.000) 2.232 1.526 ( -0.972 0.397 0.000) 1.050 1.544 ( 0.974 0.099 0.000) 0.979 1.562 ( 1.331 -0.155 0.000) 1.340 1.563 ( 1.036 -1.498 0.000) 1.821 1.566 ( -0.316 0.293 0.000) 0.431 1.576 ( -0.125 -0.187 0.000) 0.225 1.579 ( 0.265 -0.648 0.000) 0.700 1.580 ( 0.742 0.905 0.000) 1.171 1.598 ( -0.965 0.058 0.000) 0.967 1.630 ( 0.183 1.358 0.000) 1.370 1.630 ( -0.265 1.498 0.000) 1.521 1.668 ( -0.349 -1.101 0.000) 1.155 1.674 ( -0.092 -0.749 0.000) 0.755 1.689 ( -1.496 -0.574 0.000) 1.602 1.718 ( 0.557 -0.246 0.000) 0.609 1.720 ( -0.624 0.133 0.000) 0.638 1.738 ( 3.704 3.502 0.000) 5.097 2.026 ( 1.630 -8.428 0.000) 8.585 2.033 ( -8.449 2.350 0.000) 8.770 2.147 ( -0.090 0.291 0.000) 0.304 2.155 ( 1.223 0.243 0.000) 1.247 2.164 ( 0.048 0.869 0.000) 0.870 2.173 ( 0.106 0.158 0.000) 0.190 2.181 ( -0.646 -0.720 0.000) 0.968 2.184 ( 1.399 1.641 0.000) 2.156 2.200 ( 1.090 0.807 0.000) 1.356 2.227 ( 1.512 0.421 0.000) 1.570 2.235 ( -3.486 -1.146 0.000) 3.669 2.242 ( -0.641 -2.195 0.000) 2.287 2.250 ( -0.137 0.155 0.000) 0.206 2.265 ( -0.029 -0.858 0.000) 0.858 2.272 ( -1.795 -0.659 0.000) 1.913 2.281 ( -0.141 -1.686 0.000) 1.692 2.326 ( -1.426 -2.925 0.000) 3.254 2.333 ( -3.095 -1.069 0.000) 3.274 2.357 ( -2.204 -1.680 0.000) 2.771 2.365 ( 1.604 0.731 0.000) 1.763 2.413 ( -0.898 1.006 0.000) 1.348 2.420 ( 1.079 -0.714 0.000) 1.294 2.477 ( -1.105 -1.007 0.000) 1.495 2.557 ( -0.722 -0.957 0.000) 1.199 2.568 ( -1.836 -0.550 0.000) 1.916 2.582 ( -0.677 -1.097 0.000) 1.289 2.588 ( -0.643 -1.310 0.000) 1.459 2.636 ( 0.579 0.260 0.000) 0.634 2.637 ( 0.164 0.846 0.000) 0.862 2.661 ( 0.140 0.598 0.000) 0.614 2.675 ( 1.316 0.098 0.000) 1.320 2.676 ( 0.207 -0.601 0.000) 0.636 2.691 ( -0.557 0.935 0.000) 1.088 2.691 ( 0.430 1.176 0.000) 1.252 2.709 ( 1.782 0.867 0.000) 1.982 2.718 ( -1.269 0.061 0.000) 1.270 2.753 ( 1.208 -2.053 0.000) 2.381 2.774 ( 0.071 0.038 0.000) 0.081 2.788 ( -1.193 0.169 0.000) 1.204 2.792 ( 0.681 0.460 0.000) 0.822 2.801 ( -0.090 0.364 0.000) 0.375 2.802 ( 1.430 0.019 0.000) 1.430 2.807 ( -0.640 1.317 0.000) 1.464 2.834 ( 1.097 1.363 0.000) 1.750 2.859 ( -1.340 -1.597 0.000) 2.085 2.875 ( -0.239 0.204 0.000) 0.314 2.878 ( 0.906 0.517 0.000) 1.043 3.030 ( 1.446 2.111 0.000) 2.558 3.074 ( 4.412 -0.095 0.000) 4.413 3.076 ( 0.221 3.430 0.000) 3.437 3.095 ( 1.150 1.363 0.000) 1.784 3.214 ( 1.400 1.576 0.000) 2.108 3.222 ( 0.493 0.400 0.000) 0.635 3.250 ( 4.392 2.681 0.000) 5.146 3.258 ( 3.117 4.315 0.000) 5.323 3.317 ( -2.008 -3.501 0.000) 4.036 3.338 ( -4.091 0.064 0.000) 4.092 3.382 ( 0.473 -1.561 0.000) 1.631 3.654 ( -7.300 -7.262 0.000) 10.296 4.146 ( 1.774 1.251 0.000) 2.171 4.178 ( -0.120 5.330 0.000) 5.331 4.181 ( 4.920 -0.023 0.000) 4.920 4.420 ( -4.699 -4.699 0.000) 6.645 5.669 ( 0.167 0.163 0.000) 0.233 5.671 ( 0.073 0.186 0.000) 0.200 5.674 ( 0.447 0.356 0.000) 0.571 5.685 ( -0.225 -0.457 0.000) 0.510 5.686 ( -0.225 -0.182 0.000) 0.289 5.694 ( -0.385 0.318 0.000) 0.500 5.697 ( 0.300 -0.238 0.000) 0.383 5.712 ( -0.330 -0.359 0.000) 0.488 5.890 ( -0.136 0.828 0.000) 0.839 5.907 ( -0.978 1.276 0.000) 1.607 5.909 ( 2.421 -0.197 0.000) 2.429 5.950 ( 3.006 2.237 0.000) 3.747 5.981 ( 2.541 2.215 0.000) 3.371 6.063 ( -4.935 -3.508 0.000) 6.055 6.113 ( -1.696 -5.045 0.000) 5.323 6.131 ( -3.918 -1.759 0.000) 4.295 6.301 ( 0.349 0.607 0.000) 0.700 6.309 ( -0.815 2.826 0.000) 2.941 6.376 ( 5.686 -2.690 0.000) 6.290 6.379 ( 2.042 2.719 0.000) 3.400 6.426 ( 1.282 5.334 0.000) 5.486 6.585 ( -3.407 -2.237 0.000) 4.076 6.606 ( -1.624 -2.309 0.000) 2.823 6.611 ( -1.005 -1.337 0.000) 1.672 6.783 ( 0.709 -0.284 0.000) 0.764 6.795 ( 0.250 1.690 0.000) 1.708 6.824 ( -0.222 0.222 0.000) 0.314 6.841 ( 0.013 -1.780 0.000) 1.780 6.900 ( -1.242 2.480 0.000) 2.773 6.904 ( 1.693 -1.408 0.000) 2.202 6.927 ( -0.128 0.220 0.000) 0.254 6.932 ( -1.031 -0.871 0.000) 1.350 6.975 ( 2.381 1.051 0.000) 2.602 6.995 ( 0.463 2.583 0.000) 2.624 7.010 ( 2.898 1.763 0.000) 3.392 7.078 ( -1.337 -1.487 0.000) 2.000 7.086 ( -1.460 -1.243 0.000) 1.918 7.100 ( 0.275 -1.146 0.000) 1.179 7.101 ( -1.354 0.153 0.000) 1.362 7.111 ( -0.255 -0.400 0.000) 0.474 7.726 ( 0.172 0.172 0.000) 0.243 7.734 ( 0.037 -0.133 0.000) 0.138 7.734 ( -0.133 0.036 0.000) 0.138 7.735 ( -0.013 -0.012 0.000) 0.018 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( -2.582 3.389 0.000) 4.260 0.390 ( 2.582 3.389 0.000) 4.260 0.445 ( -4.506 4.386 0.000) 6.288 0.445 ( 4.506 4.386 0.000) 6.288 0.522 ( -1.704 0.845 0.000) 1.903 0.522 ( 1.704 0.845 0.000) 1.903 0.535 ( -0.060 -0.284 0.000) 0.290 0.535 ( 0.060 -0.284 0.000) 0.290 0.560 ( -2.815 2.154 0.000) 3.544 0.560 ( 2.815 2.154 0.000) 3.544 0.564 ( -1.394 -3.441 0.000) 3.713 0.564 ( 1.394 -3.441 0.000) 3.713 0.602 ( -0.243 -0.060 0.000) 0.250 0.602 ( 0.243 -0.060 0.000) 0.250 0.629 ( -2.880 -0.083 0.000) 2.882 0.629 ( 2.880 -0.083 0.000) 2.882 0.670 ( -0.218 -1.665 0.000) 1.679 0.670 ( 0.218 -1.665 0.000) 1.679 0.677 ( -0.054 -1.347 0.000) 1.348 0.677 ( 0.054 -1.347 0.000) 1.348 0.707 ( -0.204 -2.970 0.000) 2.977 0.707 ( 0.204 -2.970 0.000) 2.977 0.737 ( -0.433 -1.058 0.000) 1.143 0.737 ( 0.433 -1.058 0.000) 1.143 0.767 ( -0.720 0.968 0.000) 1.206 0.767 ( 0.720 0.968 0.000) 1.206 0.785 ( -0.246 -1.120 0.000) 1.147 0.785 ( 0.246 -1.120 0.000) 1.147 0.810 ( -1.591 0.004 0.000) 1.591 0.810 ( 1.591 0.004 0.000) 1.591 0.845 ( -0.098 1.093 0.000) 1.097 0.845 ( 0.098 1.093 0.000) 1.097 0.877 ( -0.997 -0.218 0.000) 1.021 0.877 ( 0.997 -0.218 0.000) 1.021 0.902 ( -0.445 0.789 0.000) 0.905 0.902 ( 0.445 0.789 0.000) 0.905 0.914 ( -0.897 0.436 0.000) 0.997 0.914 ( 0.897 0.436 0.000) 0.997 0.942 ( -2.612 0.307 0.000) 2.630 0.942 ( 2.612 0.307 0.000) 2.630 0.956 ( -2.262 0.806 0.000) 2.401 0.956 ( 2.262 0.806 0.000) 2.401 0.985 ( -1.289 -1.077 0.000) 1.680 0.985 ( 1.289 -1.077 0.000) 1.680 1.004 ( -4.502 2.700 0.000) 5.250 1.004 ( 4.502 2.700 0.000) 5.250 1.024 ( -0.066 0.823 0.000) 0.825 1.024 ( 0.066 0.823 0.000) 0.825 1.039 ( -2.467 -0.238 0.000) 2.478 1.039 ( 2.467 -0.238 0.000) 2.478 1.053 ( -1.183 -0.780 0.000) 1.417 1.053 ( 1.183 -0.780 0.000) 1.417 1.086 ( -1.934 0.687 0.000) 2.053 1.086 ( 1.934 0.687 0.000) 2.053 1.107 ( -2.155 1.877 0.000) 2.858 1.107 ( 2.155 1.877 0.000) 2.858 1.116 ( -1.839 0.896 0.000) 2.046 1.116 ( 1.839 0.896 0.000) 2.046 1.147 ( -0.053 -0.516 0.000) 0.519 1.147 ( 0.053 -0.516 0.000) 0.519 1.191 ( -0.269 -1.982 0.000) 2.000 1.191 ( 0.269 -1.982 0.000) 2.000 1.220 ( -0.576 2.465 0.000) 2.531 1.220 ( 0.576 2.465 0.000) 2.531 1.263 ( -0.224 -0.475 0.000) 0.525 1.263 ( 0.224 -0.475 0.000) 0.525 1.281 ( -1.562 -2.146 0.000) 2.654 1.281 ( 1.562 -2.146 0.000) 2.654 1.312 ( -3.100 -0.585 0.000) 3.154 1.312 ( 3.100 -0.585 0.000) 3.154 1.317 ( -0.381 2.149 0.000) 2.183 1.317 ( 0.381 2.149 0.000) 2.183 1.334 ( -0.442 -0.235 0.000) 0.500 1.334 ( 0.442 -0.235 0.000) 0.500 1.380 ( -1.008 1.663 0.000) 1.945 1.380 ( 1.008 1.663 0.000) 1.945 1.390 ( -0.242 -0.204 0.000) 0.316 1.390 ( 0.242 -0.204 0.000) 0.316 1.413 ( -0.361 -0.599 0.000) 0.699 1.413 ( 0.361 -0.599 0.000) 0.699 1.428 ( -0.189 -1.500 0.000) 1.512 1.428 ( 0.189 -1.500 0.000) 1.512 1.453 ( -0.244 0.458 0.000) 0.519 1.453 ( 0.244 0.458 0.000) 0.519 1.472 ( -0.078 0.365 0.000) 0.374 1.472 ( 0.078 0.365 0.000) 0.374 1.495 ( -0.327 0.106 0.000) 0.343 1.495 ( 0.327 0.106 0.000) 0.343 1.508 ( -0.463 -0.184 0.000) 0.498 1.508 ( 0.463 -0.184 0.000) 0.498 1.530 ( -0.232 0.605 0.000) 0.648 1.530 ( 0.232 0.605 0.000) 0.648 1.558 ( -1.355 -0.072 0.000) 1.357 1.558 ( 1.355 -0.072 0.000) 1.357 1.565 ( -0.834 2.226 0.000) 2.377 1.565 ( 0.834 2.226 0.000) 2.377 1.569 ( -0.732 -0.010 0.000) 0.732 1.569 ( 0.732 -0.010 0.000) 0.732 1.579 ( -0.638 -1.603 0.000) 1.725 1.579 ( 0.638 -1.603 0.000) 1.725 1.623 ( -1.961 1.439 0.000) 2.433 1.623 ( 1.961 1.439 0.000) 2.433 1.641 ( -1.224 -2.506 0.000) 2.789 1.641 ( 1.224 -2.506 0.000) 2.789 1.685 ( -1.984 -1.458 0.000) 2.462 1.685 ( 1.984 -1.458 0.000) 2.462 1.713 ( -1.372 -0.543 0.000) 1.475 1.713 ( 1.372 -0.543 0.000) 1.475 1.857 ( -8.446 3.780 0.000) 9.253 1.857 ( 8.446 3.780 0.000) 9.253 2.086 ( -4.481 -5.515 0.000) 7.106 2.086 ( 4.481 -5.515 0.000) 7.106 2.168 ( -0.004 0.746 0.000) 0.746 2.168 ( 0.004 0.746 0.000) 0.746 2.184 ( -1.402 0.912 0.000) 1.672 2.184 ( 1.402 0.912 0.000) 1.672 2.193 ( -0.807 0.269 0.000) 0.851 2.193 ( 0.807 0.269 0.000) 0.851 2.227 ( -0.869 -0.497 0.000) 1.001 2.227 ( 0.869 -0.497 0.000) 1.001 2.235 ( -1.193 -0.170 0.000) 1.206 2.235 ( 1.193 -0.170 0.000) 1.206 2.271 ( -0.022 -1.343 0.000) 1.343 2.271 ( 0.022 -1.343 0.000) 1.343 2.276 ( -1.990 0.283 0.000) 2.010 2.276 ( 1.990 0.283 0.000) 2.010 2.330 ( -1.234 -1.704 0.000) 2.104 2.330 ( 1.234 -1.704 0.000) 2.104 2.396 ( -1.158 1.553 0.000) 1.937 2.396 ( 1.158 1.553 0.000) 1.937 2.445 ( -1.753 -0.150 0.000) 1.759 2.445 ( 1.753 -0.150 0.000) 1.759 2.548 ( -0.133 -1.364 0.000) 1.371 2.548 ( 0.133 -1.364 0.000) 1.371 2.578 ( -0.230 -1.868 0.000) 1.882 2.578 ( 0.230 -1.868 0.000) 1.882 2.639 ( -0.127 0.787 0.000) 0.797 2.639 ( 0.127 0.787 0.000) 0.797 2.671 ( -0.919 0.733 0.000) 1.176 2.671 ( 0.919 0.733 0.000) 1.176 2.685 ( -0.178 -0.684 0.000) 0.707 2.685 ( 0.178 -0.684 0.000) 0.707 2.705 ( -0.600 0.790 0.000) 0.992 2.705 ( 0.600 0.790 0.000) 0.992 2.749 ( -2.282 0.779 0.000) 2.411 2.749 ( 2.282 0.779 0.000) 2.411 2.776 ( -0.881 -1.004 0.000) 1.336 2.776 ( 0.881 -1.004 0.000) 1.336 2.794 ( -0.126 1.280 0.000) 1.286 2.794 ( 0.126 1.280 0.000) 1.286 2.807 ( -0.956 0.008 0.000) 0.957 2.807 ( 0.956 0.008 0.000) 0.957 2.854 ( -0.245 -1.485 0.000) 1.505 2.854 ( 0.245 -1.485 0.000) 1.505 2.871 ( -0.291 -0.617 0.000) 0.683 2.871 ( 0.291 -0.617 0.000) 0.683 3.068 ( -1.536 3.446 0.000) 3.773 3.068 ( 1.536 3.446 0.000) 3.773 3.110 ( -0.075 0.577 0.000) 0.581 3.110 ( 0.075 0.577 0.000) 0.581 3.243 ( -0.277 0.764 0.000) 0.813 3.243 ( 0.277 0.764 0.000) 0.813 3.266 ( -0.512 1.170 0.000) 1.277 3.266 ( 0.512 1.170 0.000) 1.277 3.316 ( -1.788 0.865 0.000) 1.986 3.316 ( 1.788 0.865 0.000) 1.986 3.476 ( -9.892 -3.229 0.000) 10.406 3.476 ( 9.892 -3.229 0.000) 10.406 4.171 ( -0.775 2.732 0.000) 2.840 4.171 ( 0.775 2.732 0.000) 2.840 4.303 ( -6.942 -2.697 0.000) 7.448 4.303 ( 6.942 -2.697 0.000) 7.448 5.672 ( -0.057 0.100 0.000) 0.114 5.672 ( 0.057 0.100 0.000) 0.114 5.681 ( -0.148 0.369 0.000) 0.397 5.681 ( 0.148 0.369 0.000) 0.397 5.686 ( -0.365 -0.210 0.000) 0.421 5.686 ( 0.365 -0.210 0.000) 0.421 5.704 ( -0.453 -0.304 0.000) 0.546 5.704 ( 0.453 -0.304 0.000) 0.546 5.893 ( -0.492 0.819 0.000) 0.955 5.893 ( 0.492 0.819 0.000) 0.955 5.973 ( -4.082 -1.150 0.000) 4.241 5.973 ( 4.082 -1.150 0.000) 4.241 6.012 ( -1.845 1.419 0.000) 2.328 6.012 ( 1.845 1.419 0.000) 2.328 6.073 ( -0.580 -1.586 0.000) 1.689 6.073 ( 0.580 -1.586 0.000) 1.689 6.303 ( -0.010 1.362 0.000) 1.362 6.303 ( 0.010 1.362 0.000) 1.362 6.420 ( -1.483 1.041 0.000) 1.812 6.420 ( 1.483 1.041 0.000) 1.812 6.495 ( -5.538 -1.663 0.000) 5.782 6.495 ( 5.538 -1.663 0.000) 5.782 6.589 ( -0.526 -1.403 0.000) 1.498 6.589 ( 0.526 -1.403 0.000) 1.498 6.800 ( -0.618 0.863 0.000) 1.062 6.800 ( 0.618 0.863 0.000) 1.062 6.829 ( -1.091 1.080 0.000) 1.535 6.829 ( 1.091 1.080 0.000) 1.535 6.899 ( -1.083 0.018 0.000) 1.083 6.899 ( 1.083 0.018 0.000) 1.083 6.928 ( -0.055 -0.023 0.000) 0.060 6.928 ( 0.055 -0.023 0.000) 0.060 7.009 ( -0.079 0.650 0.000) 0.655 7.009 ( 0.079 0.650 0.000) 0.655 7.058 ( -0.511 -0.829 0.000) 0.974 7.058 ( 0.511 -0.829 0.000) 0.974 7.063 ( -2.389 0.408 0.000) 2.423 7.063 ( 2.389 0.408 0.000) 2.423 7.106 ( -0.309 -0.907 0.000) 0.958 7.106 ( 0.309 -0.907 0.000) 0.958 7.730 ( -0.215 0.101 0.000) 0.237 7.730 ( 0.215 0.101 0.000) 0.237 7.734 ( -0.035 -0.072 0.000) 0.080 7.734 ( 0.035 -0.072 0.000) 0.080 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 4.538 -2.289 0.000) 5.083 0.417 ( 4.538 2.289 0.000) 5.083 0.422 ( 2.999 -5.938 0.000) 6.653 0.422 ( 2.999 5.938 0.000) 6.653 0.515 ( -0.377 -2.066 0.000) 2.100 0.515 ( -0.377 2.066 0.000) 2.100 0.538 ( 1.006 -1.924 0.000) 2.171 0.538 ( 1.006 1.924 0.000) 2.171 0.554 ( 1.054 -1.489 0.000) 1.824 0.554 ( 1.054 1.489 0.000) 1.824 0.575 ( -1.291 -2.007 0.000) 2.387 0.575 ( -1.291 2.007 0.000) 2.387 0.607 ( -0.623 -1.895 0.000) 1.995 0.607 ( -0.623 1.895 0.000) 1.995 0.634 ( -2.548 -1.140 0.000) 2.791 0.634 ( -2.548 1.140 0.000) 2.791 0.644 ( 0.570 -1.058 0.000) 1.202 0.644 ( 0.570 1.058 0.000) 1.202 0.672 ( -1.499 -2.215 0.000) 2.674 0.672 ( -1.499 2.215 0.000) 2.674 0.716 ( -2.457 -1.820 0.000) 3.058 0.716 ( -2.457 1.820 0.000) 3.058 0.745 ( -1.559 -1.180 0.000) 1.955 0.745 ( -1.559 1.180 0.000) 1.955 0.772 ( 1.597 -3.028 0.000) 3.423 0.772 ( 1.597 3.028 0.000) 3.423 0.773 ( -1.533 -1.728 0.000) 2.310 0.773 ( -1.533 1.728 0.000) 2.310 0.834 ( -0.343 -2.881 0.000) 2.901 0.834 ( -0.343 2.881 0.000) 2.901 0.837 ( 0.454 -0.320 0.000) 0.555 0.837 ( 0.454 0.320 0.000) 0.555 0.868 ( 2.140 -1.185 0.000) 2.446 0.868 ( 2.140 1.185 0.000) 2.446 0.879 ( -0.884 -1.375 0.000) 1.635 0.879 ( -0.884 1.375 0.000) 1.635 0.920 ( 1.489 -1.743 0.000) 2.292 0.920 ( 1.489 1.743 0.000) 2.292 0.960 ( -1.716 -0.410 0.000) 1.764 0.960 ( -1.716 0.410 0.000) 1.764 0.962 ( 0.277 -2.512 0.000) 2.527 0.962 ( 0.277 2.512 0.000) 2.527 0.986 ( 0.301 -0.555 0.000) 0.632 0.986 ( 0.301 0.555 0.000) 0.632 0.996 ( 0.550 -1.603 0.000) 1.694 0.996 ( 0.550 1.603 0.000) 1.694 1.036 ( 1.099 -1.632 0.000) 1.968 1.036 ( 1.099 1.632 0.000) 1.968 1.049 ( 3.010 -4.413 0.000) 5.342 1.049 ( 3.010 4.413 0.000) 5.342 1.066 ( 0.290 -2.128 0.000) 2.148 1.066 ( 0.290 2.128 0.000) 2.148 1.076 ( 0.027 -2.780 0.000) 2.780 1.076 ( 0.027 2.780 0.000) 2.780 1.102 ( 1.346 -1.770 0.000) 2.223 1.102 ( 1.346 1.770 0.000) 2.223 1.103 ( -0.504 -2.281 0.000) 2.336 1.103 ( -0.504 2.281 0.000) 2.336 1.167 ( 0.022 -1.189 0.000) 1.189 1.167 ( 0.022 1.189 0.000) 1.189 1.171 ( 0.058 -1.283 0.000) 1.284 1.171 ( 0.058 1.283 0.000) 1.284 1.225 ( -1.513 -1.961 0.000) 2.476 1.225 ( -1.513 1.961 0.000) 2.476 1.232 ( 0.203 -0.451 0.000) 0.495 1.232 ( 0.203 0.451 0.000) 0.495 1.275 ( -0.039 -2.672 0.000) 2.673 1.275 ( -0.039 2.672 0.000) 2.673 1.303 ( 0.224 -1.940 0.000) 1.953 1.303 ( 0.224 1.940 0.000) 1.953 1.318 ( -0.794 -2.830 0.000) 2.940 1.318 ( -0.794 2.830 0.000) 2.940 1.362 ( 1.680 -2.585 0.000) 3.083 1.362 ( 1.680 2.585 0.000) 3.083 1.389 ( 0.180 -0.960 0.000) 0.977 1.389 ( 0.180 0.960 0.000) 0.977 1.416 ( -0.238 -0.442 0.000) 0.502 1.416 ( -0.238 0.442 0.000) 0.502 1.417 ( -1.538 -0.733 0.000) 1.704 1.417 ( -1.538 0.733 0.000) 1.704 1.431 ( 0.286 -1.282 0.000) 1.314 1.431 ( 0.286 1.282 0.000) 1.314 1.450 ( -0.222 -1.318 0.000) 1.336 1.450 ( -0.222 1.318 0.000) 1.336 1.476 ( 1.886 -1.557 0.000) 2.445 1.476 ( 1.886 1.557 0.000) 2.445 1.491 ( -0.250 -0.803 0.000) 0.841 1.491 ( -0.250 0.803 0.000) 0.841 1.498 ( 1.015 -0.997 0.000) 1.423 1.498 ( 1.015 0.997 0.000) 1.423 1.520 ( -1.047 -1.460 0.000) 1.797 1.520 ( -1.047 1.460 0.000) 1.797 1.529 ( 0.209 -0.530 0.000) 0.570 1.529 ( 0.209 0.530 0.000) 0.570 1.558 ( 0.259 -0.720 0.000) 0.765 1.558 ( 0.259 0.720 0.000) 0.765 1.563 ( -0.126 -0.515 0.000) 0.530 1.563 ( -0.126 0.515 0.000) 0.530 1.598 ( -0.023 -0.607 0.000) 0.607 1.598 ( -0.023 0.607 0.000) 0.607 1.622 ( 0.092 -3.283 0.000) 3.284 1.622 ( 0.092 3.283 0.000) 3.284 1.651 ( -1.522 -1.165 0.000) 1.916 1.651 ( -1.522 1.165 0.000) 1.916 1.691 ( -0.334 -2.568 0.000) 2.590 1.691 ( -0.334 2.568 0.000) 2.590 1.711 ( -1.154 -1.705 0.000) 2.058 1.711 ( -1.154 1.705 0.000) 2.058 1.852 ( 3.497 -8.219 0.000) 8.932 1.852 ( 3.497 8.219 0.000) 8.932 2.095 ( -5.334 -3.915 0.000) 6.616 2.095 ( -5.334 3.915 0.000) 6.616 2.165 ( 1.001 -0.737 0.000) 1.244 2.165 ( 1.001 0.737 0.000) 1.244 2.186 ( -0.378 -2.176 0.000) 2.209 2.186 ( -0.378 2.176 0.000) 2.209 2.213 ( 1.621 -1.305 0.000) 2.081 2.213 ( 1.621 1.305 0.000) 2.081 2.216 ( -0.060 -1.698 0.000) 1.699 2.216 ( -0.060 1.698 0.000) 1.699 2.236 ( 0.113 -2.574 0.000) 2.577 2.236 ( 0.113 2.574 0.000) 2.577 2.256 ( -1.951 -0.692 0.000) 2.071 2.256 ( -1.951 0.692 0.000) 2.071 2.273 ( -0.393 -1.992 0.000) 2.030 2.273 ( -0.393 1.992 0.000) 2.030 2.333 ( -1.411 -0.844 0.000) 1.644 2.333 ( -1.411 0.844 0.000) 1.644 2.397 ( 1.641 -1.691 0.000) 2.357 2.397 ( 1.641 1.691 0.000) 2.357 2.445 ( -0.301 -2.019 0.000) 2.041 2.445 ( -0.301 2.019 0.000) 2.041 2.560 ( -1.004 -1.131 0.000) 1.512 2.560 ( -1.004 1.131 0.000) 1.512 2.565 ( -1.989 -0.483 0.000) 2.047 2.565 ( -1.989 0.483 0.000) 2.047 2.648 ( 0.935 -0.940 0.000) 1.326 2.648 ( 0.935 0.940 0.000) 1.326 2.658 ( 0.105 -1.167 0.000) 1.172 2.658 ( 0.105 1.167 0.000) 1.172 2.699 ( 0.107 -1.156 0.000) 1.161 2.699 ( 0.107 1.156 0.000) 1.161 2.711 ( -1.285 -0.928 0.000) 1.585 2.711 ( -1.285 0.928 0.000) 1.585 2.720 ( 1.833 -0.843 0.000) 2.017 2.720 ( 1.833 0.843 0.000) 2.017 2.786 ( 0.431 -0.957 0.000) 1.050 2.786 ( 0.431 0.957 0.000) 1.050 2.799 ( 0.386 -0.324 0.000) 0.504 2.799 ( 0.386 0.324 0.000) 0.504 2.806 ( -0.059 -0.860 0.000) 0.862 2.806 ( -0.059 0.860 0.000) 0.862 2.859 ( -1.236 -1.240 0.000) 1.751 2.859 ( -1.236 1.240 0.000) 1.751 2.869 ( -0.926 -1.524 0.000) 1.783 2.869 ( -0.926 1.524 0.000) 1.783 3.065 ( 3.682 -1.133 0.000) 3.852 3.065 ( 3.682 1.133 0.000) 3.852 3.108 ( 0.460 -0.444 0.000) 0.639 3.108 ( 0.460 0.444 0.000) 0.639 3.245 ( 1.051 -2.226 0.000) 2.462 3.245 ( 1.051 2.226 0.000) 2.462 3.257 ( 0.487 -2.535 0.000) 2.581 3.257 ( 0.487 2.535 0.000) 2.581 3.328 ( 1.432 -3.612 0.000) 3.886 3.328 ( 1.432 3.612 0.000) 3.886 3.473 ( -3.418 -10.622 0.000) 11.159 3.473 ( -3.418 10.622 0.000) 11.159 4.171 ( 2.731 -1.079 0.000) 2.937 4.171 ( 2.731 1.079 0.000) 2.937 4.303 ( -2.696 -6.955 0.000) 7.459 4.303 ( -2.696 6.955 0.000) 7.459 5.675 ( 0.051 -0.444 0.000) 0.447 5.675 ( 0.051 0.444 0.000) 0.447 5.675 ( 0.224 -0.213 0.000) 0.309 5.675 ( 0.224 0.213 0.000) 0.309 5.689 ( 0.035 -0.470 0.000) 0.471 5.689 ( 0.035 0.470 0.000) 0.471 5.703 ( -0.354 -0.555 0.000) 0.658 5.703 ( -0.354 0.555 0.000) 0.658 5.904 ( 1.178 -0.475 0.000) 1.270 5.904 ( 1.178 0.475 0.000) 1.270 5.955 ( -1.237 -3.397 0.000) 3.615 5.955 ( -1.237 3.397 0.000) 3.615 6.015 ( 1.032 -4.558 0.000) 4.673 6.015 ( 1.032 4.558 0.000) 4.673 6.076 ( -1.455 -3.398 0.000) 3.697 6.076 ( -1.455 3.398 0.000) 3.697 6.327 ( 2.175 -2.054 0.000) 2.991 6.327 ( 2.175 2.054 0.000) 2.991 6.376 ( -0.533 -3.011 0.000) 3.058 6.376 ( -0.533 3.011 0.000) 3.058 6.531 ( -0.514 -5.077 0.000) 5.103 6.531 ( -0.514 5.077 0.000) 5.103 6.576 ( -1.827 -1.564 0.000) 2.405 6.576 ( -1.827 1.564 0.000) 2.405 6.802 ( 1.028 -1.900 0.000) 2.160 6.802 ( 1.028 1.900 0.000) 2.160 6.823 ( 0.847 -0.660 0.000) 1.074 6.823 ( 0.847 0.660 0.000) 1.074 6.904 ( 0.151 -1.329 0.000) 1.338 6.904 ( 0.151 1.329 0.000) 1.338 6.926 ( -0.066 -0.425 0.000) 0.430 6.926 ( -0.066 0.425 0.000) 0.430 7.013 ( 0.854 -2.132 0.000) 2.296 7.013 ( 0.854 2.132 0.000) 2.296 7.047 ( -0.751 -2.579 0.000) 2.687 7.047 ( -0.751 2.579 0.000) 2.687 7.071 ( 0.166 -1.465 0.000) 1.475 7.071 ( 0.166 1.465 0.000) 1.475 7.105 ( -0.948 -0.241 0.000) 0.978 7.105 ( -0.948 0.241 0.000) 0.978 7.730 ( 0.102 -0.215 0.000) 0.238 7.730 ( 0.102 0.215 0.000) 0.238 7.734 ( -0.073 -0.036 0.000) 0.081 7.734 ( -0.073 0.036 0.000) 0.081 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.002 -3.710 0.000) 3.710 0.463 ( 0.002 -3.710 0.000) 3.710 0.463 ( -0.002 3.710 0.000) 3.710 0.463 ( 0.002 3.710 0.000) 3.710 0.530 ( -2.458 -0.637 0.000) 2.539 0.530 ( -2.458 0.637 0.000) 2.539 0.530 ( 2.458 -0.637 0.000) 2.539 0.530 ( 2.458 0.637 0.000) 2.539 0.570 ( -0.453 -4.284 0.000) 4.308 0.570 ( 0.453 -4.284 0.000) 4.308 0.570 ( -0.453 4.284 0.000) 4.308 0.570 ( 0.453 4.284 0.000) 4.308 0.594 ( -0.135 -0.893 0.000) 0.903 0.594 ( 0.135 -0.893 0.000) 0.903 0.594 ( -0.135 0.893 0.000) 0.903 0.594 ( 0.135 0.893 0.000) 0.903 0.664 ( -1.586 -0.054 0.000) 1.587 0.664 ( -1.586 0.054 0.000) 1.587 0.664 ( 1.586 -0.054 0.000) 1.587 0.664 ( 1.586 0.054 0.000) 1.587 0.687 ( -2.137 -2.823 0.000) 3.541 0.687 ( 2.137 -2.823 0.000) 3.541 0.687 ( -2.137 2.823 0.000) 3.541 0.687 ( 2.137 2.823 0.000) 3.541 0.792 ( -1.645 -0.758 0.000) 1.812 0.792 ( -1.645 0.758 0.000) 1.812 0.792 ( 1.645 -0.758 0.000) 1.812 0.792 ( 1.645 0.758 0.000) 1.812 0.823 ( -1.146 -3.023 0.000) 3.233 0.823 ( 1.146 -3.023 0.000) 3.233 0.823 ( -1.146 3.023 0.000) 3.233 0.823 ( 1.146 3.023 0.000) 3.233 0.889 ( -0.413 -0.899 0.000) 0.990 0.889 ( 0.413 -0.899 0.000) 0.990 0.889 ( -0.413 0.899 0.000) 0.990 0.889 ( 0.413 0.899 0.000) 0.990 0.935 ( -0.806 -1.128 0.000) 1.386 0.935 ( 0.806 -1.128 0.000) 1.386 0.935 ( -0.806 1.128 0.000) 1.386 0.935 ( 0.806 1.128 0.000) 1.386 0.982 ( -0.755 -0.554 0.000) 0.936 0.982 ( 0.755 -0.554 0.000) 0.936 0.982 ( -0.755 0.554 0.000) 0.936 0.982 ( 0.755 0.554 0.000) 0.936 1.025 ( -2.304 -1.666 0.000) 2.843 1.025 ( 2.304 -1.666 0.000) 2.843 1.025 ( -2.304 1.666 0.000) 2.843 1.025 ( 2.304 1.666 0.000) 2.843 1.062 ( -0.075 -2.502 0.000) 2.504 1.062 ( 0.075 -2.502 0.000) 2.504 1.062 ( -0.075 2.502 0.000) 2.504 1.062 ( 0.075 2.502 0.000) 2.504 1.096 ( -0.636 -3.476 0.000) 3.534 1.096 ( 0.636 -3.476 0.000) 3.534 1.096 ( -0.636 3.476 0.000) 3.534 1.096 ( 0.636 3.476 0.000) 3.534 1.144 ( -2.223 -0.598 0.000) 2.303 1.144 ( -2.223 0.598 0.000) 2.303 1.144 ( 2.223 -0.598 0.000) 2.303 1.144 ( 2.223 0.598 0.000) 2.303 1.184 ( -2.145 -3.024 0.000) 3.708 1.184 ( 2.145 -3.024 0.000) 3.708 1.184 ( -2.145 3.024 0.000) 3.708 1.184 ( 2.145 3.024 0.000) 3.708 1.271 ( -2.168 -1.527 0.000) 2.652 1.271 ( 2.168 -1.527 0.000) 2.652 1.271 ( -2.168 1.527 0.000) 2.652 1.271 ( 2.168 1.527 0.000) 2.652 1.309 ( -0.069 -1.573 0.000) 1.574 1.309 ( 0.069 -1.573 0.000) 1.574 1.309 ( -0.069 1.573 0.000) 1.574 1.309 ( 0.069 1.573 0.000) 1.574 1.382 ( -0.560 -2.381 0.000) 2.446 1.382 ( 0.560 -2.381 0.000) 2.446 1.382 ( -0.560 2.381 0.000) 2.446 1.382 ( 0.560 2.381 0.000) 2.446 1.395 ( -0.095 -0.897 0.000) 0.902 1.395 ( 0.095 -0.897 0.000) 0.902 1.395 ( -0.095 0.897 0.000) 0.902 1.395 ( 0.095 0.897 0.000) 0.902 1.431 ( -0.365 -2.109 0.000) 2.140 1.431 ( 0.365 -2.109 0.000) 2.140 1.431 ( -0.365 2.109 0.000) 2.140 1.431 ( 0.365 2.109 0.000) 2.140 1.497 ( -0.626 -1.044 0.000) 1.217 1.497 ( 0.626 -1.044 0.000) 1.217 1.497 ( -0.626 1.044 0.000) 1.217 1.497 ( 0.626 1.044 0.000) 1.217 1.515 ( -1.044 -1.046 0.000) 1.478 1.515 ( 1.044 -1.046 0.000) 1.478 1.515 ( -1.044 1.046 0.000) 1.478 1.515 ( 1.044 1.046 0.000) 1.478 1.547 ( -1.352 -0.329 0.000) 1.391 1.547 ( -1.352 0.329 0.000) 1.391 1.547 ( 1.352 -0.329 0.000) 1.391 1.547 ( 1.352 0.329 0.000) 1.391 1.586 ( -2.177 -1.566 0.000) 2.682 1.586 ( 2.177 -1.566 0.000) 2.682 1.586 ( -2.177 1.566 0.000) 2.682 1.586 ( 2.177 1.566 0.000) 2.682 1.624 ( -0.640 -1.914 0.000) 2.018 1.624 ( 0.640 -1.914 0.000) 2.018 1.624 ( -0.640 1.914 0.000) 2.018 1.624 ( 0.640 1.914 0.000) 2.018 1.693 ( -0.395 -1.877 0.000) 1.918 1.693 ( 0.395 -1.877 0.000) 1.918 1.693 ( -0.395 1.877 0.000) 1.918 1.693 ( 0.395 1.877 0.000) 1.918 1.959 ( -7.266 -6.611 0.000) 9.823 1.959 ( 7.266 -6.611 0.000) 9.823 1.959 ( -7.266 6.611 0.000) 9.823 1.959 ( 7.266 6.611 0.000) 9.823 2.182 ( -0.560 -0.125 0.000) 0.574 2.182 ( -0.560 0.125 0.000) 0.574 2.182 ( 0.560 -0.125 0.000) 0.574 2.182 ( 0.560 0.125 0.000) 0.574 2.217 ( -0.629 -0.685 0.000) 0.930 2.217 ( 0.629 -0.685 0.000) 0.930 2.217 ( -0.629 0.685 0.000) 0.930 2.217 ( 0.629 0.685 0.000) 0.930 2.236 ( -0.398 -1.472 0.000) 1.524 2.236 ( 0.398 -1.472 0.000) 1.524 2.236 ( -0.398 1.472 0.000) 1.524 2.236 ( 0.398 1.472 0.000) 1.524 2.299 ( -2.212 -1.492 0.000) 2.668 2.299 ( 2.212 -1.492 0.000) 2.668 2.299 ( -2.212 1.492 0.000) 2.668 2.299 ( 2.212 1.492 0.000) 2.668 2.429 ( -1.370 -1.524 0.000) 2.049 2.429 ( 1.370 -1.524 0.000) 2.049 2.429 ( -1.370 1.524 0.000) 2.049 2.429 ( 1.370 1.524 0.000) 2.049 2.543 ( -0.051 -1.112 0.000) 1.113 2.543 ( 0.051 -1.112 0.000) 1.113 2.543 ( -0.051 1.112 0.000) 1.113 2.543 ( 0.051 1.112 0.000) 1.113 2.659 ( -0.216 -1.158 0.000) 1.178 2.659 ( 0.216 -1.158 0.000) 1.178 2.659 ( -0.216 1.158 0.000) 1.178 2.659 ( 0.216 1.158 0.000) 1.178 2.699 ( -0.082 -1.213 0.000) 1.216 2.699 ( 0.082 -1.213 0.000) 1.216 2.699 ( -0.082 1.213 0.000) 1.216 2.699 ( 0.082 1.213 0.000) 1.216 2.763 ( -2.309 -0.699 0.000) 2.413 2.763 ( -2.309 0.699 0.000) 2.413 2.763 ( 2.309 -0.699 0.000) 2.413 2.763 ( 2.309 0.699 0.000) 2.413 2.811 ( -0.166 -0.471 0.000) 0.500 2.811 ( 0.166 -0.471 0.000) 0.500 2.811 ( -0.166 0.471 0.000) 0.500 2.811 ( 0.166 0.471 0.000) 0.500 2.847 ( -0.594 -1.359 0.000) 1.483 2.847 ( 0.594 -1.359 0.000) 1.483 2.847 ( -0.594 1.359 0.000) 1.483 2.847 ( 0.594 1.359 0.000) 1.483 3.109 ( -0.726 -0.931 0.000) 1.181 3.109 ( 0.726 -0.931 0.000) 1.181 3.109 ( -0.726 0.931 0.000) 1.181 3.109 ( 0.726 0.931 0.000) 1.181 3.262 ( -0.247 -1.053 0.000) 1.082 3.262 ( 0.247 -1.053 0.000) 1.082 3.262 ( -0.247 1.053 0.000) 1.082 3.262 ( 0.247 1.053 0.000) 1.082 3.388 ( -4.650 -5.351 0.000) 7.089 3.388 ( 4.650 -5.351 0.000) 7.089 3.388 ( -4.650 5.351 0.000) 7.089 3.388 ( 4.650 5.351 0.000) 7.089 4.237 ( -3.817 -3.814 0.000) 5.396 4.237 ( 3.817 -3.814 0.000) 5.396 4.237 ( -3.817 3.814 0.000) 5.396 4.237 ( 3.817 3.814 0.000) 5.396 5.676 ( -0.082 -0.348 0.000) 0.358 5.676 ( 0.082 -0.348 0.000) 0.358 5.676 ( -0.082 0.348 0.000) 0.358 5.676 ( 0.082 0.348 0.000) 0.358 5.695 ( -0.464 -0.655 0.000) 0.803 5.695 ( 0.464 -0.655 0.000) 0.803 5.695 ( -0.464 0.655 0.000) 0.803 5.695 ( 0.464 0.655 0.000) 0.803 5.929 ( -1.381 -2.665 0.000) 3.001 5.929 ( 1.381 -2.665 0.000) 3.001 5.929 ( -1.381 2.665 0.000) 3.001 5.929 ( 1.381 2.665 0.000) 3.001 6.044 ( -1.778 -1.520 0.000) 2.339 6.044 ( 1.778 -1.520 0.000) 2.339 6.044 ( -1.778 1.520 0.000) 2.339 6.044 ( 1.778 1.520 0.000) 2.339 6.361 ( -1.163 -4.301 0.000) 4.455 6.361 ( 1.163 -4.301 0.000) 4.455 6.361 ( -1.163 4.301 0.000) 4.455 6.361 ( 1.163 4.301 0.000) 4.455 6.539 ( -1.506 -3.501 0.000) 3.811 6.539 ( 1.506 -3.501 0.000) 3.811 6.539 ( -1.506 3.501 0.000) 3.811 6.539 ( 1.506 3.501 0.000) 3.811 6.823 ( -0.871 -1.289 0.000) 1.556 6.823 ( 0.871 -1.289 0.000) 1.556 6.823 ( -0.871 1.289 0.000) 1.556 6.823 ( 0.871 1.289 0.000) 1.556 6.917 ( -0.892 -1.152 0.000) 1.457 6.917 ( 0.892 -1.152 0.000) 1.457 6.917 ( -0.892 1.152 0.000) 1.457 6.917 ( 0.892 1.152 0.000) 1.457 7.030 ( -0.906 -1.502 0.000) 1.755 7.030 ( 0.906 -1.502 0.000) 1.755 7.030 ( -0.906 1.502 0.000) 1.755 7.030 ( 0.906 1.502 0.000) 1.755 7.084 ( -1.105 -1.270 0.000) 1.684 7.084 ( 1.105 -1.270 0.000) 1.684 7.084 ( -1.105 1.270 0.000) 1.684 7.084 ( 1.105 1.270 0.000) 1.684 7.732 ( -0.122 -0.124 0.000) 0.174 7.732 ( 0.122 -0.124 0.000) 0.174 7.732 ( -0.122 0.124 0.000) 0.174 7.732 ( 0.122 0.124 0.000) 0.174 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 4.817 4.817 4.817) 8.343 0.369 ( 4.817 4.817 4.817) 8.343 0.466 ( 0.837 0.837 0.837) 1.450 0.466 ( 0.837 0.837 0.837) 1.450 0.471 ( 0.385 0.385 0.385) 0.667 0.512 ( 0.042 0.042 0.042) 0.073 0.537 ( -0.533 -0.533 -0.533) 0.923 0.537 ( -0.533 -0.533 -0.533) 0.923 0.556 ( 0.372 0.372 0.372) 0.645 0.556 ( 0.372 0.372 0.372) 0.645 0.604 ( -0.183 -0.183 -0.183) 0.317 0.609 ( -0.532 -0.532 -0.532) 0.922 0.609 ( -0.532 -0.532 -0.532) 0.922 0.629 ( 2.657 2.657 2.657) 4.603 0.637 ( -0.271 -0.271 -0.271) 0.469 0.637 ( -0.271 -0.271 -0.271) 0.469 0.664 ( -1.066 -1.066 -1.066) 1.846 0.664 ( -0.970 -0.970 -0.970) 1.680 0.664 ( -0.970 -0.970 -0.970) 1.680 0.677 ( -0.777 -0.777 -0.777) 1.345 0.696 ( -0.233 -0.233 -0.233) 0.404 0.696 ( -0.233 -0.233 -0.233) 0.404 0.724 ( 1.890 1.890 1.890) 3.274 0.761 ( -1.322 -1.322 -1.322) 2.290 0.761 ( -1.322 -1.322 -1.322) 2.290 0.767 ( -1.125 -1.125 -1.125) 1.948 0.797 ( 0.095 0.095 0.095) 0.164 0.801 ( 0.375 0.375 0.375) 0.650 0.801 ( 0.375 0.375 0.375) 0.650 0.812 ( -0.998 -0.998 -0.998) 1.729 0.812 ( -0.998 -0.998 -0.998) 1.729 0.819 ( 0.516 0.516 0.516) 0.894 0.858 ( 0.458 0.458 0.458) 0.793 0.869 ( 0.693 0.693 0.693) 1.200 0.888 ( 0.096 0.096 0.096) 0.166 0.888 ( 0.096 0.096 0.096) 0.166 0.906 ( -0.874 -0.874 -0.874) 1.514 0.906 ( -0.874 -0.874 -0.874) 1.514 0.925 ( -0.334 -0.334 -0.334) 0.579 0.941 ( -0.944 -0.944 -0.944) 1.635 0.941 ( -0.944 -0.944 -0.944) 1.635 0.951 ( 0.902 0.902 0.902) 1.562 0.977 ( 0.345 0.345 0.345) 0.597 0.994 ( 0.445 0.445 0.445) 0.771 0.994 ( 0.445 0.445 0.445) 0.771 1.013 ( 0.035 0.035 0.035) 0.060 1.024 ( 1.773 1.773 1.773) 3.070 1.024 ( 1.773 1.773 1.773) 3.070 1.028 ( 0.522 0.522 0.522) 0.905 1.062 ( 0.403 0.403 0.403) 0.698 1.062 ( 0.403 0.403 0.403) 0.698 1.071 ( 0.581 0.581 0.581) 1.007 1.071 ( 0.581 0.581 0.581) 1.007 1.089 ( 0.370 0.370 0.370) 0.642 1.089 ( 0.370 0.370 0.370) 0.642 1.097 ( 0.816 0.816 0.816) 1.413 1.142 ( -0.297 -0.297 -0.297) 0.514 1.142 ( -0.297 -0.297 -0.297) 0.514 1.182 ( -1.372 -1.372 -1.372) 2.376 1.189 ( -1.352 -1.352 -1.352) 2.341 1.189 ( -1.352 -1.352 -1.352) 2.341 1.192 ( 1.929 1.929 1.929) 3.341 1.226 ( 0.602 0.602 0.602) 1.043 1.227 ( 0.275 0.275 0.275) 0.476 1.227 ( 0.275 0.275 0.275) 0.476 1.263 ( 0.713 0.713 0.713) 1.235 1.265 ( 0.295 0.295 0.295) 0.510 1.265 ( 0.295 0.295 0.295) 0.510 1.302 ( 1.488 1.488 1.488) 2.577 1.302 ( 1.488 1.488 1.488) 2.577 1.303 ( 0.600 0.600 0.600) 1.040 1.315 ( 0.297 0.297 0.297) 0.514 1.315 ( 0.297 0.297 0.297) 0.514 1.366 ( -1.015 -1.015 -1.015) 1.759 1.385 ( -0.820 -0.820 -0.820) 1.420 1.386 ( -0.556 -0.556 -0.556) 0.963 1.386 ( -0.556 -0.556 -0.556) 0.963 1.426 ( -1.457 -1.457 -1.457) 2.523 1.427 ( 0.068 0.068 0.068) 0.118 1.427 ( 0.068 0.068 0.068) 0.118 1.452 ( -0.431 -0.431 -0.431) 0.747 1.452 ( 0.232 0.232 0.232) 0.401 1.452 ( 0.212 0.212 0.212) 0.367 1.474 ( 0.008 0.008 0.008) 0.013 1.474 ( 0.008 0.008 0.008) 0.013 1.479 ( -0.602 -0.602 -0.602) 1.042 1.488 ( 0.158 0.158 0.158) 0.273 1.488 ( 0.158 0.158 0.158) 0.273 1.506 ( -0.147 -0.147 -0.147) 0.255 1.508 ( -0.052 -0.052 -0.052) 0.091 1.508 ( -0.052 -0.052 -0.052) 0.091 1.535 ( 0.370 0.370 0.370) 0.640 1.535 ( 0.370 0.370 0.370) 0.640 1.543 ( 0.177 0.177 0.177) 0.307 1.554 ( 0.433 0.433 0.433) 0.750 1.558 ( -0.345 -0.345 -0.345) 0.598 1.558 ( -0.345 -0.345 -0.345) 0.598 1.577 ( -0.142 -0.142 -0.142) 0.246 1.577 ( -0.142 -0.142 -0.142) 0.246 1.591 ( -0.013 -0.013 -0.013) 0.022 1.591 ( -0.013 -0.013 -0.013) 0.022 1.611 ( 0.442 0.442 0.442) 0.765 1.637 ( 0.295 0.295 0.295) 0.510 1.669 ( -0.557 -0.557 -0.557) 0.964 1.669 ( -0.557 -0.557 -0.557) 0.964 1.675 ( -0.475 -0.475 -0.475) 0.823 1.720 ( -0.092 -0.092 -0.092) 0.160 1.720 ( -0.092 -0.092 -0.092) 0.160 1.769 ( 3.826 3.826 3.826) 6.626 2.034 ( -1.406 -1.406 -1.406) 2.436 2.034 ( -1.406 -1.406 -1.406) 2.436 2.096 ( -1.155 -1.155 -1.155) 2.000 2.166 ( -3.088 -3.088 -3.088) 5.349 2.169 ( 0.870 0.870 0.870) 1.507 2.169 ( 0.870 0.870 0.870) 1.507 2.189 ( 0.186 0.186 0.186) 0.322 2.189 ( 0.186 0.186 0.186) 0.322 2.205 ( 0.851 0.851 0.851) 1.474 2.220 ( 0.108 0.108 0.108) 0.187 2.220 ( 0.108 0.108 0.108) 0.187 2.238 ( -1.118 -1.118 -1.118) 1.936 2.238 ( -1.118 -1.118 -1.118) 1.936 2.254 ( -0.130 -0.130 -0.130) 0.225 2.269 ( -0.882 -0.882 -0.882) 1.527 2.269 ( -0.882 -0.882 -0.882) 1.527 2.320 ( -0.330 -0.330 -0.330) 0.572 2.324 ( -1.137 -1.137 -1.137) 1.969 2.324 ( -1.137 -1.137 -1.137) 1.969 2.389 ( 1.337 1.337 1.337) 2.316 2.419 ( 0.084 0.084 0.084) 0.145 2.419 ( 0.084 0.084 0.084) 0.145 2.461 ( -0.885 -0.885 -0.885) 1.533 2.551 ( -1.281 -1.281 -1.281) 2.219 2.568 ( -0.970 -0.970 -0.970) 1.680 2.568 ( -0.724 -0.724 -0.724) 1.253 2.568 ( -0.774 -0.774 -0.774) 1.341 2.641 ( 0.547 0.547 0.547) 0.947 2.641 ( 0.547 0.547 0.547) 0.947 2.674 ( 0.451 0.451 0.451) 0.780 2.674 ( 0.451 0.451 0.451) 0.780 2.680 ( -0.313 -0.313 -0.313) 0.542 2.696 ( -0.049 -0.049 -0.049) 0.085 2.698 ( 0.423 0.423 0.423) 0.732 2.698 ( 0.423 0.423 0.423) 0.732 2.742 ( 0.975 0.975 0.975) 1.688 2.746 ( -0.281 -0.281 -0.281) 0.487 2.746 ( -0.281 -0.281 -0.281) 0.487 2.787 ( -0.264 -0.264 -0.264) 0.458 2.787 ( -0.264 -0.264 -0.264) 0.458 2.807 ( 0.154 0.154 0.154) 0.266 2.807 ( 0.154 0.154 0.154) 0.266 2.820 ( 0.274 0.274 0.274) 0.475 2.830 ( -0.320 -0.320 -0.320) 0.553 2.853 ( -0.437 -0.437 -0.437) 0.757 2.872 ( -0.475 -0.475 -0.475) 0.823 2.872 ( -0.475 -0.475 -0.475) 0.823 3.074 ( 1.469 1.469 1.469) 2.545 3.074 ( 1.469 1.469 1.469) 2.545 3.090 ( 1.255 1.255 1.255) 2.174 3.106 ( 0.811 0.811 0.811) 1.405 3.209 ( 0.176 0.176 0.176) 0.305 3.239 ( 0.957 0.957 0.957) 1.657 3.267 ( -0.220 -0.220 -0.220) 0.381 3.267 ( -0.220 -0.220 -0.220) 0.381 3.325 ( 1.920 1.920 1.920) 3.326 3.325 ( 1.920 1.920 1.920) 3.326 3.396 ( 0.552 0.552 0.552) 0.955 3.608 ( -4.878 -4.878 -4.878) 8.449 4.182 ( 1.509 1.509 1.509) 2.614 4.182 ( 1.509 1.509 1.509) 2.614 4.184 ( 1.251 1.251 1.251) 2.166 4.379 ( -4.046 -4.046 -4.046) 7.007 5.671 ( 0.069 0.069 0.069) 0.119 5.673 ( 0.149 0.149 0.149) 0.257 5.673 ( 0.149 0.149 0.149) 0.257 5.683 ( -0.241 -0.241 -0.241) 0.417 5.689 ( 0.046 0.046 0.046) 0.080 5.689 ( 0.046 0.046 0.046) 0.080 5.700 ( 0.112 0.112 0.112) 0.195 5.711 ( -0.211 -0.211 -0.211) 0.365 5.885 ( -0.262 -0.262 -0.262) 0.453 5.885 ( -0.262 -0.262 -0.262) 0.453 5.941 ( 0.313 0.313 0.313) 0.542 5.941 ( 0.313 0.313 0.313) 0.542 6.022 ( 3.048 3.048 3.048) 5.279 6.056 ( -1.309 -1.309 -1.309) 2.267 6.056 ( -1.309 -1.309 -1.309) 2.267 6.167 ( -0.595 -0.595 -0.595) 1.031 6.291 ( -0.073 -0.073 -0.073) 0.127 6.291 ( -0.073 -0.073 -0.073) 0.127 6.393 ( 0.039 0.039 0.039) 0.068 6.393 ( 0.039 0.039 0.039) 0.068 6.440 ( 2.996 2.996 2.996) 5.189 6.569 ( -2.032 -2.032 -2.032) 3.519 6.569 ( -2.032 -2.032 -2.032) 3.519 6.606 ( -1.213 -1.213 -1.213) 2.100 6.803 ( 1.308 1.308 1.308) 2.266 6.803 ( 1.308 1.308 1.308) 2.266 6.815 ( 0.227 0.227 0.227) 0.393 6.872 ( -0.233 -0.233 -0.233) 0.404 6.896 ( 0.428 0.428 0.428) 0.741 6.896 ( 0.428 0.428 0.428) 0.741 6.933 ( 0.143 0.143 0.143) 0.247 6.933 ( 0.143 0.143 0.143) 0.247 6.972 ( 0.133 0.133 0.133) 0.230 7.014 ( 1.001 1.001 1.001) 1.733 7.014 ( 1.001 1.001 1.001) 1.733 7.064 ( -1.513 -1.513 -1.513) 2.620 7.084 ( -0.625 -0.625 -0.625) 1.083 7.084 ( -0.625 -0.625 -0.625) 1.083 7.103 ( -0.326 -0.326 -0.326) 0.564 7.103 ( -0.326 -0.326 -0.326) 0.564 7.728 ( 0.142 0.142 0.142) 0.247 7.734 ( -0.028 -0.028 -0.028) 0.048 7.734 ( -0.028 -0.028 -0.028) 0.048 7.734 ( -0.028 -0.028 -0.028) 0.048 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -1.387 2.112 3.129) 4.022 0.433 ( 1.387 2.112 3.129) 4.022 0.465 ( -2.330 2.923 1.771) 4.136 0.465 ( 2.330 2.923 1.771) 4.136 0.509 ( -0.304 -0.389 -0.182) 0.526 0.509 ( 0.304 -0.389 -0.182) 0.526 0.532 ( -1.456 -0.746 -0.558) 1.728 0.532 ( 1.456 -0.746 -0.558) 1.728 0.560 ( -0.827 0.405 0.512) 1.053 0.560 ( 0.827 0.405 0.512) 1.053 0.582 ( -0.314 0.239 0.782) 0.876 0.582 ( 0.314 0.239 0.782) 0.876 0.607 ( -0.465 0.311 -0.479) 0.736 0.607 ( 0.465 0.311 -0.479) 0.736 0.641 ( -1.814 -0.178 0.990) 2.074 0.641 ( 1.814 -0.178 0.990) 2.074 0.652 ( -0.575 -0.163 -1.210) 1.350 0.652 ( 0.575 -0.163 -1.210) 1.350 0.670 ( -0.199 -0.677 -1.623) 1.770 0.670 ( 0.199 -0.677 -1.623) 1.770 0.686 ( -0.631 -0.099 -0.692) 0.941 0.686 ( 0.631 -0.099 -0.692) 0.941 0.744 ( -0.346 -1.176 0.591) 1.360 0.744 ( 0.346 -1.176 0.591) 1.360 0.766 ( -1.140 0.390 -0.360) 1.258 0.766 ( 1.140 0.390 -0.360) 1.258 0.784 ( -0.549 -1.012 -0.789) 1.396 0.784 ( 0.549 -1.012 -0.789) 1.396 0.809 ( -0.849 -0.766 2.014) 2.316 0.809 ( 0.849 -0.766 2.014) 2.316 0.838 ( -2.176 -0.207 -1.998) 2.961 0.838 ( 2.176 -0.207 -1.998) 2.961 0.861 ( -2.377 0.624 -2.092) 3.227 0.861 ( 2.377 0.624 -2.092) 3.227 0.884 ( -1.634 -0.304 -0.071) 1.663 0.884 ( 1.634 -0.304 -0.071) 1.663 0.905 ( -0.356 -0.589 0.928) 1.155 0.905 ( 0.356 -0.589 0.928) 1.155 0.917 ( -1.374 -0.424 -1.626) 2.171 0.917 ( 1.374 -0.424 -1.626) 2.171 0.954 ( -1.614 -1.641 0.060) 2.303 0.954 ( 1.614 -1.641 0.060) 2.303 0.996 ( -0.943 -0.238 -0.882) 1.312 0.996 ( 0.943 -0.238 -0.882) 1.312 1.019 ( -1.098 -0.050 0.134) 1.107 1.019 ( 1.098 -0.050 0.134) 1.107 1.039 ( -1.066 0.387 0.711) 1.339 1.039 ( 1.066 0.387 0.711) 1.339 1.060 ( -2.064 0.607 1.611) 2.688 1.060 ( 2.064 0.607 1.611) 2.688 1.066 ( -3.269 0.951 1.744) 3.825 1.066 ( 3.269 0.951 1.744) 3.825 1.081 ( -0.957 0.404 0.146) 1.049 1.081 ( 0.957 0.404 0.146) 1.049 1.105 ( -2.401 1.752 0.149) 2.976 1.105 ( 2.401 1.752 0.149) 2.976 1.129 ( -0.671 1.023 0.821) 1.473 1.129 ( 0.671 1.023 0.821) 1.473 1.162 ( -2.279 0.218 0.933) 2.472 1.162 ( 2.279 0.218 0.933) 2.472 1.178 ( -0.228 -0.798 -0.645) 1.051 1.178 ( 0.228 -0.798 -0.645) 1.051 1.228 ( -1.146 1.751 0.723) 2.214 1.228 ( 1.146 1.751 0.723) 2.214 1.269 ( -1.073 0.928 1.104) 1.798 1.269 ( 1.073 0.928 1.104) 1.798 1.275 ( -0.499 1.286 -0.787) 1.587 1.275 ( 0.499 1.286 -0.787) 1.587 1.310 ( -0.559 0.603 -0.278) 0.868 1.310 ( 0.559 0.603 -0.278) 0.868 1.318 ( -2.598 -0.825 0.422) 2.758 1.318 ( 2.598 -0.825 0.422) 2.758 1.351 ( -0.512 -0.305 1.022) 1.183 1.351 ( 0.512 -0.305 1.022) 1.183 1.370 ( -0.866 -0.474 0.138) 0.997 1.370 ( 0.866 -0.474 0.138) 0.997 1.404 ( -0.606 -1.135 -0.326) 1.327 1.404 ( 0.606 -1.135 -0.326) 1.327 1.417 ( -0.380 0.347 -0.318) 0.605 1.417 ( 0.380 0.347 -0.318) 0.605 1.433 ( -1.220 -0.294 0.127) 1.261 1.433 ( 1.220 -0.294 0.127) 1.261 1.460 ( -0.602 -0.829 -0.494) 1.138 1.460 ( 0.602 -0.829 -0.494) 1.138 1.482 ( -0.850 -0.115 1.736) 1.937 1.482 ( 0.850 -0.115 1.736) 1.937 1.485 ( -1.140 0.509 -0.197) 1.264 1.485 ( 1.140 0.509 -0.197) 1.264 1.508 ( -0.793 0.575 -0.048) 0.981 1.508 ( 0.793 0.575 -0.048) 0.981 1.523 ( -1.219 -0.072 -0.606) 1.363 1.523 ( 1.219 -0.072 -0.606) 1.363 1.531 ( -0.751 0.844 -0.731) 1.346 1.531 ( 0.751 0.844 -0.731) 1.346 1.560 ( -0.755 -0.337 -0.883) 1.210 1.560 ( 0.755 -0.337 -0.883) 1.210 1.569 ( -0.682 0.458 0.103) 0.828 1.569 ( 0.682 0.458 0.103) 0.828 1.579 ( -0.598 -0.781 -0.480) 1.094 1.579 ( 0.598 -0.781 -0.480) 1.094 1.624 ( -2.067 -1.164 -0.547) 2.435 1.624 ( 2.067 -1.164 -0.547) 2.435 1.637 ( -0.750 0.455 0.522) 1.021 1.637 ( 0.750 0.455 0.522) 1.021 1.683 ( -1.649 -0.828 -0.051) 1.846 1.683 ( 1.649 -0.828 -0.051) 1.846 1.711 ( -1.040 -0.005 -0.370) 1.104 1.711 ( 1.040 -0.005 -0.370) 1.104 1.886 ( -8.010 3.490 3.153) 9.289 1.886 ( 8.010 3.490 3.153) 9.289 2.081 ( -3.360 -2.953 -2.036) 4.915 2.081 ( 3.360 -2.953 -2.036) 4.915 2.151 ( -3.318 -1.051 -1.927) 3.979 2.151 ( 3.318 -1.051 -1.927) 3.979 2.181 ( -0.118 0.966 0.534) 1.110 2.181 ( 0.118 0.966 0.534) 1.110 2.200 ( -0.795 -0.498 0.852) 1.267 2.200 ( 0.795 -0.498 0.852) 1.267 2.214 ( -0.411 -1.278 -1.130) 1.755 2.214 ( 0.411 -1.278 -1.130) 1.755 2.237 ( -1.459 0.149 0.072) 1.468 2.237 ( 1.459 0.149 0.072) 1.468 2.254 ( -0.935 -0.558 -1.055) 1.517 2.254 ( 0.935 -0.558 -1.055) 1.517 2.277 ( -2.187 1.011 0.390) 2.441 2.277 ( 2.187 1.011 0.390) 2.441 2.326 ( -0.209 -0.829 -0.558) 1.021 2.326 ( 0.209 -0.829 -0.558) 1.021 2.406 ( -0.703 0.934 1.039) 1.564 2.406 ( 0.703 0.934 1.039) 1.564 2.441 ( -1.449 -0.369 -0.440) 1.559 2.441 ( 1.449 -0.369 -0.440) 1.559 2.538 ( -0.406 -1.013 -0.711) 1.302 2.538 ( 0.406 -1.013 -0.711) 1.302 2.565 ( -0.208 -1.061 -1.342) 1.723 2.565 ( 0.208 -1.061 -1.342) 1.723 2.649 ( -0.400 0.492 0.910) 1.109 2.649 ( 0.400 0.492 0.910) 1.109 2.671 ( -0.676 0.927 0.038) 1.148 2.671 ( 0.676 0.927 0.038) 1.148 2.693 ( -0.601 -1.127 0.402) 1.339 2.693 ( 0.601 -1.127 0.402) 1.339 2.700 ( -0.389 0.201 -0.451) 0.628 2.700 ( 0.389 0.201 -0.451) 0.628 2.743 ( -0.291 1.469 0.135) 1.503 2.743 ( 0.291 1.469 0.135) 1.503 2.778 ( -0.890 -0.810 0.236) 1.226 2.778 ( 0.890 -0.810 0.236) 1.226 2.787 ( -1.214 0.233 0.135) 1.244 2.787 ( 1.214 0.233 0.135) 1.244 2.814 ( -0.491 -0.166 -0.142) 0.537 2.814 ( 0.491 -0.166 -0.142) 0.537 2.845 ( -1.205 -0.980 -0.767) 1.733 2.845 ( 1.205 -0.980 -0.767) 1.733 2.862 ( -0.505 -0.886 -1.004) 1.431 2.862 ( 0.505 -0.886 -1.004) 1.431 3.086 ( -0.411 1.665 1.570) 2.325 3.086 ( 0.411 1.665 1.570) 2.325 3.113 ( -0.351 0.327 0.226) 0.530 3.113 ( 0.351 0.327 0.226) 0.530 3.225 ( -1.667 -0.602 -0.589) 1.868 3.225 ( 1.667 -0.602 -0.589) 1.868 3.261 ( -0.919 -1.522 -1.644) 2.421 3.261 ( 0.919 -1.522 -1.644) 2.421 3.358 ( -1.747 3.872 4.221) 5.989 3.358 ( 1.747 3.872 4.221) 5.989 3.477 ( -7.895 -0.358 -0.499) 7.919 3.477 ( 7.895 -0.358 -0.499) 7.919 4.185 ( -0.080 1.546 1.542) 2.185 4.185 ( 0.080 1.546 1.542) 2.185 4.280 ( -5.750 -2.223 -2.223) 6.554 4.280 ( 5.750 -2.223 -2.223) 6.554 5.673 ( -0.130 -0.008 0.071) 0.148 5.673 ( 0.130 -0.008 0.071) 0.148 5.678 ( -0.270 -0.035 -0.182) 0.328 5.678 ( 0.270 -0.035 -0.182) 0.328 5.690 ( -0.236 0.280 0.400) 0.542 5.690 ( 0.236 0.280 0.400) 0.542 5.704 ( -0.425 -0.015 -0.083) 0.434 5.704 ( 0.425 -0.015 -0.083) 0.434 5.886 ( -0.094 -0.599 -0.215) 0.643 5.886 ( 0.094 -0.599 -0.215) 0.643 5.940 ( -0.475 -2.264 -2.729) 3.578 5.940 ( 0.475 -2.264 -2.729) 3.578 6.038 ( -0.640 3.013 2.960) 4.272 6.038 ( 0.640 3.013 2.960) 4.272 6.107 ( -4.320 1.535 1.579) 4.849 6.107 ( 4.320 1.535 1.579) 4.849 6.299 ( -0.436 -0.837 0.164) 0.958 6.299 ( 0.436 -0.837 0.164) 0.958 6.390 ( -1.269 -1.085 -2.838) 3.292 6.390 ( 1.269 -1.085 -2.838) 3.292 6.506 ( -3.576 -0.361 1.074) 3.751 6.506 ( 3.576 -0.361 1.074) 3.751 6.572 ( -1.678 -1.111 -1.652) 2.604 6.572 ( 1.678 -1.111 -1.652) 2.604 6.817 ( -0.346 1.306 1.491) 2.012 6.817 ( 0.346 1.306 1.491) 2.012 6.844 ( -1.866 1.462 1.018) 2.580 6.844 ( 1.866 1.462 1.018) 2.580 6.903 ( -0.972 0.244 0.537) 1.137 6.903 ( 0.972 0.244 0.537) 1.137 6.932 ( -0.310 0.316 0.231) 0.499 6.932 ( 0.310 0.316 0.231) 0.499 7.003 ( -2.277 -0.612 -0.417) 2.394 7.003 ( 2.277 -0.612 -0.417) 2.394 7.039 ( -1.093 -1.181 -1.471) 2.180 7.039 ( 1.093 -1.181 -1.471) 2.180 7.073 ( -0.392 0.492 0.633) 0.893 7.073 ( 0.392 0.492 0.633) 0.893 7.100 ( -0.070 -0.506 -0.535) 0.739 7.100 ( 0.070 -0.506 -0.535) 0.739 7.731 ( -0.177 0.075 0.076) 0.206 7.731 ( 0.177 0.075 0.076) 0.206 7.734 ( -0.004 -0.047 -0.048) 0.068 7.734 ( 0.004 -0.047 -0.048) 0.068 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -0.889 -2.042 1.216) 2.537 0.477 ( 0.355 -2.001 1.216) 2.368 0.477 ( -0.355 2.001 1.216) 2.368 0.477 ( 0.889 2.042 1.216) 2.537 0.521 ( -0.652 -1.730 -0.242) 1.864 0.521 ( 0.338 -1.707 -0.242) 1.757 0.521 ( -0.338 1.707 -0.242) 1.757 0.521 ( 0.652 1.730 -0.242) 1.864 0.573 ( -0.884 -1.434 -0.018) 1.685 0.573 ( 0.489 -1.386 -0.018) 1.470 0.573 ( -0.489 1.386 -0.018) 1.470 0.573 ( 0.884 1.434 -0.018) 1.685 0.610 ( -1.826 -0.909 0.280) 2.059 0.610 ( -0.639 -0.308 0.280) 0.763 0.610 ( 0.639 0.308 0.280) 0.763 0.610 ( 1.826 0.909 0.280) 2.059 0.655 ( -0.939 -0.584 0.134) 1.114 0.655 ( -0.435 -0.410 0.134) 0.613 0.655 ( 0.435 0.410 0.134) 0.613 0.655 ( 0.939 0.584 0.134) 1.114 0.713 ( -3.526 -1.470 1.338) 4.048 0.713 ( -2.364 0.671 1.338) 2.798 0.713 ( 2.364 -0.671 1.338) 2.798 0.713 ( 3.526 1.470 1.338) 4.048 0.778 ( -1.687 -1.376 -0.152) 2.182 0.778 ( 1.567 -1.340 -0.152) 2.067 0.778 ( -1.567 1.340 -0.152) 2.067 0.778 ( 1.687 1.376 -0.152) 2.182 0.813 ( -2.369 -3.164 -0.699) 4.014 0.813 ( 1.290 -3.004 -0.699) 3.343 0.813 ( -1.290 3.004 -0.699) 3.343 0.813 ( 2.369 3.164 -0.699) 4.014 0.870 ( -2.334 -0.731 -1.496) 2.867 0.870 ( -2.266 0.675 -1.496) 2.798 0.870 ( 2.266 -0.675 -1.496) 2.798 0.870 ( 2.334 0.731 -1.496) 2.867 0.920 ( -1.039 -0.868 -1.748) 2.211 0.920 ( 1.038 -0.868 -1.748) 2.210 0.920 ( -1.038 0.868 -1.748) 2.210 0.920 ( 1.039 0.868 -1.748) 2.211 0.959 ( -0.941 -2.353 -1.184) 2.797 0.959 ( -0.219 -2.308 -1.184) 2.604 0.959 ( 0.219 2.308 -1.184) 2.604 0.959 ( 0.941 2.353 -1.184) 2.797 1.027 ( -0.805 -0.992 0.193) 1.293 1.027 ( 0.143 -0.910 0.193) 0.941 1.027 ( -0.143 0.910 0.193) 0.941 1.027 ( 0.805 0.992 0.193) 1.293 1.075 ( -0.776 -0.518 1.362) 1.651 1.075 ( 0.758 -0.511 1.362) 1.640 1.075 ( -0.758 0.511 1.362) 1.640 1.075 ( 0.776 0.518 1.362) 1.651 1.105 ( -0.856 -2.562 -0.056) 2.701 1.105 ( 0.696 -2.549 -0.056) 2.643 1.105 ( -0.696 2.549 -0.056) 2.643 1.105 ( 0.856 2.562 -0.056) 2.701 1.153 ( -1.611 -1.627 0.813) 2.430 1.153 ( 1.171 -1.530 0.813) 2.091 1.153 ( -1.171 1.530 0.813) 2.091 1.153 ( 1.611 1.627 0.813) 2.430 1.208 ( -2.893 -3.686 1.364) 4.880 1.208 ( 2.871 -3.682 1.364) 4.864 1.208 ( -2.871 3.682 1.364) 4.864 1.208 ( 2.893 3.686 1.364) 4.880 1.280 ( -1.194 -1.618 1.498) 2.508 1.280 ( 0.874 -1.566 1.498) 2.337 1.280 ( -0.874 1.566 1.498) 2.337 1.280 ( 1.194 1.618 1.498) 2.508 1.317 ( -0.897 -1.554 0.661) 1.912 1.317 ( -0.221 -1.492 0.661) 1.647 1.317 ( 0.221 1.492 0.661) 1.647 1.317 ( 0.897 1.554 0.661) 1.912 1.367 ( -0.788 -2.173 -1.040) 2.534 1.367 ( 0.541 -2.154 -1.040) 2.452 1.367 ( -0.541 2.154 -1.040) 2.452 1.367 ( 0.788 2.173 -1.040) 2.534 1.400 ( -1.297 -2.054 0.357) 2.456 1.400 ( 0.831 -1.993 0.357) 2.189 1.400 ( -0.831 1.993 0.357) 2.189 1.400 ( 1.297 2.054 0.357) 2.456 1.436 ( -1.474 -0.861 -0.562) 1.797 1.436 ( -0.431 -0.494 -0.562) 0.864 1.436 ( 0.431 0.494 -0.562) 0.864 1.436 ( 1.474 0.861 -0.562) 1.797 1.493 ( -0.498 -0.647 0.075) 0.820 1.493 ( 0.485 -0.645 0.075) 0.810 1.493 ( -0.485 0.645 0.075) 0.810 1.493 ( 0.498 0.647 0.075) 0.820 1.515 ( -0.932 -0.825 -0.255) 1.270 1.515 ( 0.808 -0.792 -0.255) 1.160 1.515 ( -0.808 0.792 -0.255) 1.160 1.515 ( 0.932 0.825 -0.255) 1.270 1.540 ( -1.113 -0.812 -0.256) 1.401 1.540 ( 0.964 -0.763 -0.256) 1.256 1.540 ( -0.964 0.763 -0.256) 1.256 1.540 ( 1.113 0.812 -0.256) 1.401 1.574 ( -0.274 -1.740 -1.065) 2.058 1.574 ( 0.266 -1.739 -1.065) 2.057 1.574 ( -0.266 1.739 -1.065) 2.057 1.574 ( 0.274 1.740 -1.065) 2.058 1.629 ( -0.513 -1.937 0.855) 2.179 1.629 ( -0.032 -1.920 0.855) 2.102 1.629 ( 0.032 1.920 0.855) 2.102 1.629 ( 0.513 1.937 0.855) 2.179 1.695 ( -0.863 -1.664 -0.135) 1.880 1.695 ( 0.311 -1.615 -0.135) 1.650 1.695 ( -0.311 1.615 -0.135) 1.650 1.695 ( 0.863 1.664 -0.135) 1.880 1.981 ( -6.293 -5.964 2.181) 8.940 1.981 ( 6.023 -5.894 2.181) 8.705 1.981 ( -6.023 5.894 2.181) 8.705 1.981 ( 6.293 5.964 2.181) 8.940 2.167 ( -2.192 -1.890 -2.823) 4.043 2.167 ( 1.526 -1.718 -2.823) 3.640 2.167 ( -1.526 1.718 -2.823) 3.640 2.167 ( 2.192 1.890 -2.823) 4.043 2.202 ( -0.368 -0.788 -0.058) 0.872 2.202 ( -0.213 -0.774 -0.058) 0.805 2.202 ( 0.213 0.774 -0.058) 0.805 2.202 ( 0.368 0.788 -0.058) 0.872 2.242 ( -0.400 -0.558 0.349) 0.770 2.242 ( 0.224 -0.533 0.349) 0.675 2.242 ( -0.224 0.533 0.349) 0.675 2.242 ( 0.400 0.558 0.349) 0.770 2.302 ( -1.775 -1.449 0.391) 2.325 2.302 ( 1.763 -1.446 0.391) 2.314 2.302 ( -1.763 1.446 0.391) 2.314 2.302 ( 1.775 1.449 0.391) 2.325 2.428 ( -0.978 -1.059 -0.190) 1.454 2.428 ( 0.914 -1.045 -0.190) 1.401 2.428 ( -0.914 1.045 -0.190) 1.401 2.428 ( 0.978 1.059 -0.190) 1.454 2.538 ( -0.900 -1.085 -0.466) 1.485 2.538 ( 0.663 -1.041 -0.466) 1.320 2.538 ( -0.663 1.041 -0.466) 1.320 2.538 ( 0.900 1.085 -0.466) 1.485 2.667 ( -0.499 -1.139 0.584) 1.374 2.667 ( 0.222 -1.116 0.584) 1.279 2.667 ( -0.222 1.116 0.584) 1.279 2.667 ( 0.499 1.139 0.584) 1.374 2.694 ( -0.058 -0.888 -0.381) 0.968 2.694 ( 0.058 -0.888 -0.381) 0.968 2.694 ( -0.058 0.888 -0.381) 0.968 2.694 ( 0.058 0.888 -0.381) 0.968 2.765 ( -1.388 -0.740 0.325) 1.606 2.765 ( -0.658 -0.418 0.325) 0.845 2.765 ( 0.658 0.418 0.325) 0.845 2.765 ( 1.388 0.740 0.325) 1.606 2.803 ( -1.101 -1.004 -0.617) 1.613 2.803 ( 1.006 -0.979 -0.617) 1.534 2.803 ( -1.006 0.979 -0.617) 1.534 2.803 ( 1.101 1.004 -0.617) 1.613 2.840 ( -0.719 -0.823 -0.743) 1.322 2.840 ( 0.587 -0.797 -0.743) 1.237 2.840 ( -0.587 0.797 -0.743) 1.237 2.840 ( 0.719 0.823 -0.743) 1.322 3.111 ( -0.665 -0.707 0.120) 0.978 3.111 ( 0.533 -0.678 0.120) 0.871 3.111 ( -0.533 0.678 0.120) 0.871 3.111 ( 0.665 0.707 0.120) 0.978 3.230 ( -1.080 -1.112 -1.905) 2.456 3.230 ( 0.908 -1.073 -1.905) 2.367 3.230 ( -0.908 1.073 -1.905) 2.367 3.230 ( 1.080 1.112 -1.905) 2.456 3.439 ( -3.450 -3.585 3.446) 6.051 3.439 ( 3.245 -3.537 3.446) 5.909 3.439 ( -3.245 3.537 3.446) 5.909 3.439 ( 3.450 3.585 3.446) 6.051 4.229 ( -2.782 -2.782 -0.713) 3.999 4.229 ( 2.773 -2.780 -0.713) 3.990 4.229 ( -2.773 2.780 -0.713) 3.990 4.229 ( 2.782 2.782 -0.713) 3.999 5.675 ( -0.130 -0.184 -0.119) 0.255 5.675 ( 0.111 -0.181 -0.119) 0.244 5.675 ( -0.111 0.181 -0.119) 0.244 5.675 ( 0.130 0.184 -0.119) 0.255 5.699 ( -0.355 -0.464 0.372) 0.693 5.699 ( 0.103 -0.432 0.372) 0.580 5.699 ( -0.103 0.432 0.372) 0.580 5.699 ( 0.355 0.464 0.372) 0.693 5.897 ( -0.717 -1.566 -2.045) 2.673 5.897 ( -0.454 -1.541 -2.045) 2.600 5.897 ( 0.454 1.541 -2.045) 2.600 5.897 ( 0.717 1.566 -2.045) 2.673 6.097 ( -2.254 -2.375 4.145) 5.282 6.097 ( 1.176 -2.171 4.145) 4.825 6.097 ( -1.176 2.171 4.145) 4.825 6.097 ( 2.254 2.375 4.145) 5.282 6.329 ( -1.729 -3.390 -2.889) 4.778 6.329 ( -0.274 -3.281 -2.889) 4.380 6.329 ( 0.274 3.281 -2.889) 4.380 6.329 ( 1.729 3.390 -2.889) 4.778 6.535 ( -1.808 -2.343 -0.337) 2.978 6.535 ( 1.440 -2.278 -0.337) 2.716 6.535 ( -1.440 2.278 -0.337) 2.716 6.535 ( 1.808 2.343 -0.337) 2.978 6.844 ( -0.704 -1.170 1.824) 2.279 6.844 ( 0.039 -1.116 1.824) 2.139 6.844 ( -0.039 1.116 1.824) 2.139 6.844 ( 0.704 1.170 1.824) 2.279 6.923 ( -1.061 -1.260 0.741) 1.806 6.923 ( 0.499 -1.169 0.741) 1.472 6.923 ( -0.499 1.169 0.741) 1.472 6.923 ( 1.061 1.260 0.741) 1.806 7.009 ( -1.215 -1.351 -1.918) 2.642 7.009 ( 1.109 -1.328 -1.918) 2.583 7.009 ( -1.109 1.328 -1.918) 2.583 7.009 ( 1.215 1.351 -1.918) 2.642 7.087 ( -0.498 -0.737 0.233) 0.920 7.087 ( -0.108 -0.696 0.233) 0.742 7.087 ( 0.108 0.696 0.233) 0.742 7.087 ( 0.498 0.737 0.233) 0.920 7.733 ( -0.087 -0.087 0.013) 0.124 7.733 ( 0.086 -0.087 0.013) 0.123 7.733 ( -0.086 0.087 0.013) 0.123 7.733 ( 0.087 0.087 0.013) 0.124 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 0.000 0.000) 0.000 0.489 ( 0.000 0.000 0.000) 0.000 0.489 ( 0.000 0.000 0.000) 0.000 0.489 ( 0.000 0.000 0.000) 0.000 0.533 ( 0.000 0.000 0.000) 0.000 0.533 ( 0.000 0.000 0.000) 0.000 0.533 ( 0.000 0.000 0.000) 0.000 0.533 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.596 ( 0.000 0.000 0.000) 0.000 0.596 ( 0.000 0.000 0.000) 0.000 0.596 ( 0.000 0.000 0.000) 0.000 0.596 ( 0.000 0.000 0.000) 0.000 0.676 ( -0.000 -0.000 -0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.803 ( 0.000 0.000 0.000) 0.000 0.803 ( 0.000 0.000 0.000) 0.000 0.803 ( 0.000 0.000 0.000) 0.000 0.803 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.836 ( -0.000 -0.000 -0.000) 0.000 0.836 ( -0.000 -0.000 -0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.906 ( -0.000 -0.000 -0.000) 0.000 0.906 ( -0.000 -0.000 -0.000) 0.000 0.906 ( -0.000 -0.000 -0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.097 ( -0.000 -0.000 -0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.174 ( -0.000 -0.000 -0.000) 0.000 1.174 ( -0.000 -0.000 -0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.382 ( -0.000 -0.000 -0.000) 0.000 1.382 ( -0.000 -0.000 -0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.389 ( -0.000 -0.000 -0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.416 ( 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 1.500 ( 0.000 0.000 0.000) 0.000 1.517 ( -0.000 -0.000 -0.000) 0.000 1.517 ( -0.000 -0.000 -0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.530 ( -0.000 -0.000 -0.000) 0.000 1.530 ( -0.000 -0.000 -0.000) 0.000 1.530 ( -0.000 -0.000 -0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 6.977 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 2.800 2.800 2.800 0.000 0.000 -0.000 3/13824 20.0 0.811 0.811 0.811 0.000 0.000 -0.000 3/13824 30.0 0.480 0.480 0.480 0.000 0.000 -0.000 3/13824 40.0 0.351 0.351 0.351 0.000 0.000 -0.000 3/13824 50.0 0.283 0.283 0.283 0.000 0.000 -0.000 3/13824 60.0 0.240 0.240 0.240 0.000 0.000 -0.000 3/13824 70.0 0.210 0.210 0.210 0.000 0.000 -0.000 3/13824 80.0 0.188 0.188 0.188 0.000 0.000 -0.000 3/13824 90.0 0.170 0.170 0.170 0.000 0.000 -0.000 3/13824 100.0 0.155 0.155 0.155 0.000 0.000 -0.000 3/13824 110.0 0.143 0.143 0.143 0.000 0.000 -0.000 3/13824 120.0 0.132 0.132 0.132 0.000 0.000 -0.000 3/13824 130.0 0.123 0.123 0.123 0.000 0.000 -0.000 3/13824 140.0 0.115 0.115 0.115 0.000 0.000 -0.000 3/13824 150.0 0.108 0.108 0.108 0.000 0.000 -0.000 3/13824 160.0 0.102 0.102 0.102 0.000 0.000 -0.000 3/13824 170.0 0.096 0.096 0.096 0.000 0.000 -0.000 3/13824 180.0 0.091 0.091 0.091 0.000 0.000 -0.000 3/13824 190.0 0.087 0.087 0.087 0.000 0.000 -0.000 3/13824 200.0 0.083 0.083 0.083 0.000 0.000 -0.000 3/13824 210.0 0.079 0.079 0.079 0.000 0.000 -0.000 3/13824 220.0 0.075 0.075 0.075 0.000 0.000 -0.000 3/13824 230.0 0.072 0.072 0.072 0.000 0.000 -0.000 3/13824 240.0 0.069 0.069 0.069 0.000 0.000 -0.000 3/13824 250.0 0.067 0.067 0.067 0.000 0.000 -0.000 3/13824 260.0 0.064 0.064 0.064 0.000 0.000 -0.000 3/13824 270.0 0.062 0.062 0.062 0.000 0.000 -0.000 3/13824 280.0 0.060 0.060 0.060 0.000 0.000 -0.000 3/13824 290.0 0.058 0.058 0.058 0.000 0.000 -0.000 3/13824 300.0 0.056 0.056 0.056 0.000 0.000 -0.000 3/13824 310.0 0.054 0.054 0.054 0.000 0.000 -0.000 3/13824 320.0 0.052 0.052 0.052 0.000 0.000 -0.000 3/13824 330.0 0.051 0.051 0.051 0.000 0.000 -0.000 3/13824 340.0 0.049 0.049 0.049 0.000 0.000 -0.000 3/13824 350.0 0.048 0.048 0.048 0.000 0.000 -0.000 3/13824 360.0 0.047 0.047 0.047 0.000 0.000 -0.000 3/13824 370.0 0.046 0.046 0.046 0.000 0.000 -0.000 3/13824 380.0 0.044 0.044 0.044 0.000 0.000 -0.000 3/13824 390.0 0.043 0.043 0.043 0.000 0.000 -0.000 3/13824 400.0 0.042 0.042 0.042 0.000 0.000 -0.000 3/13824 410.0 0.041 0.041 0.041 0.000 0.000 -0.000 3/13824 420.0 0.040 0.040 0.040 0.000 0.000 -0.000 3/13824 430.0 0.039 0.039 0.039 0.000 0.000 -0.000 3/13824 440.0 0.038 0.038 0.038 0.000 0.000 -0.000 3/13824 450.0 0.038 0.038 0.038 0.000 0.000 -0.000 3/13824 460.0 0.037 0.037 0.037 0.000 0.000 -0.000 3/13824 470.0 0.036 0.036 0.036 0.000 0.000 -0.000 3/13824 480.0 0.035 0.035 0.035 0.000 0.000 -0.000 3/13824 490.0 0.035 0.035 0.035 0.000 0.000 -0.000 3/13824 500.0 0.034 0.034 0.034 0.000 0.000 -0.000 3/13824 510.0 0.033 0.033 0.033 0.000 0.000 -0.000 3/13824 520.0 0.033 0.033 0.033 0.000 0.000 -0.000 3/13824 530.0 0.032 0.032 0.032 0.000 0.000 -0.000 3/13824 540.0 0.031 0.031 0.031 0.000 0.000 -0.000 3/13824 550.0 0.031 0.031 0.031 0.000 0.000 -0.000 3/13824 560.0 0.030 0.030 0.030 0.000 0.000 -0.000 3/13824 570.0 0.030 0.030 0.030 0.000 0.000 -0.000 3/13824 580.0 0.029 0.029 0.029 0.000 0.000 -0.000 3/13824 590.0 0.029 0.029 0.029 0.000 0.000 -0.000 3/13824 600.0 0.028 0.028 0.028 0.000 0.000 -0.000 3/13824 610.0 0.028 0.028 0.028 0.000 0.000 -0.000 3/13824 620.0 0.027 0.027 0.027 0.000 0.000 -0.000 3/13824 630.0 0.027 0.027 0.027 0.000 0.000 -0.000 3/13824 640.0 0.026 0.026 0.026 0.000 0.000 -0.000 3/13824 650.0 0.026 0.026 0.026 0.000 0.000 -0.000 3/13824 660.0 0.026 0.026 0.026 0.000 0.000 -0.000 3/13824 670.0 0.025 0.025 0.025 0.000 0.000 -0.000 3/13824 680.0 0.025 0.025 0.025 0.000 0.000 -0.000 3/13824 690.0 0.025 0.025 0.025 0.000 0.000 -0.000 3/13824 700.0 0.024 0.024 0.024 0.000 0.000 -0.000 3/13824 710.0 0.024 0.024 0.024 0.000 0.000 -0.000 3/13824 720.0 0.024 0.024 0.024 0.000 0.000 -0.000 3/13824 730.0 0.023 0.023 0.023 0.000 0.000 -0.000 3/13824 740.0 0.023 0.023 0.023 0.000 0.000 -0.000 3/13824 750.0 0.023 0.023 0.023 0.000 0.000 -0.000 3/13824 760.0 0.022 0.022 0.022 0.000 0.000 -0.000 3/13824 770.0 0.022 0.022 0.022 0.000 0.000 -0.000 3/13824 780.0 0.022 0.022 0.022 0.000 0.000 -0.000 3/13824 790.0 0.021 0.021 0.021 0.000 0.000 -0.000 3/13824 800.0 0.021 0.021 0.021 0.000 0.000 -0.000 3/13824 810.0 0.021 0.021 0.021 0.000 0.000 -0.000 3/13824 820.0 0.021 0.021 0.021 0.000 0.000 -0.000 3/13824 830.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/13824 840.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/13824 850.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/13824 860.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/13824 870.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/13824 880.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/13824 890.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/13824 900.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/13824 910.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/13824 920.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 930.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 940.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 950.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 960.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 970.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/13824 980.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/13824 990.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/13824 1000.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:28:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|