----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:23:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.264843850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.264843850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.264843850000000 Atomic positions (fractional): *1 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 *2 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 3 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 4 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 5 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 6 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 7 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 8 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 *9 As 0.60362062347321 0.84851366017074 0.11179531828829 74.922 10 As 0.65148633982926 0.10362062347321 0.38820468171171 74.922 11 As 0.89637937652679 0.61179531828829 0.65148633982926 74.922 12 As 0.10362062347321 0.61179531828829 0.34851366017074 74.922 13 As 0.61179531828829 0.65148633982926 0.89637937652679 74.922 14 As 0.38820468171171 0.34851366017074 0.89637937652679 74.922 15 As 0.84851366017074 0.88820468171171 0.39637937652679 74.922 16 As 0.84851366017074 0.11179531828829 0.60362062347321 74.922 17 As 0.15148633982926 0.88820468171171 0.60362062347321 74.922 *18 As 0.39564635808996 0.39564635808996 0.39564635808996 74.922 19 As 0.60362062347321 0.15148633982926 0.88820468171171 74.922 20 As 0.65148633982926 0.89637937652679 0.61179531828829 74.922 21 As 0.88820468171171 0.39637937652679 0.84851366017074 74.922 22 As 0.39637937652679 0.84851366017074 0.88820468171171 74.922 23 As 0.88820468171171 0.60362062347321 0.15148633982926 74.922 24 As 0.11179531828829 0.39637937652679 0.15148633982926 74.922 25 As 0.39637937652679 0.15148633982926 0.11179531828829 74.922 26 As 0.38820468171171 0.65148633982926 0.10362062347321 74.922 27 As 0.61179531828829 0.34851366017074 0.10362062347321 74.922 28 As 0.89637937652679 0.38820468171171 0.34851366017074 74.922 29 As 0.10362062347321 0.38820468171171 0.65148633982926 74.922 30 As 0.34851366017074 0.10362062347321 0.61179531828829 74.922 31 As 0.34851366017074 0.89637937652679 0.38820468171171 74.922 32 As 0.15148633982926 0.11179531828829 0.39637937652679 74.922 33 As 0.10435364191004 0.89564635808995 0.10435364191004 74.922 34 As 0.10435364191004 0.10435364191004 0.89564635808995 74.922 35 As 0.89564635808995 0.10435364191004 0.10435364191004 74.922 36 As 0.60435364191005 0.60435364191005 0.39564635808996 74.922 37 As 0.39564635808996 0.60435364191005 0.60435364191005 74.922 38 As 0.60435364191005 0.39564635808996 0.60435364191005 74.922 39 As 0.89564635808995 0.89564635808995 0.89564635808995 74.922 40 As 0.11179531828829 0.60362062347321 0.84851366017074 74.922 *41 Ba 0.14475366887894 0.14475366887894 0.14475366887894 137.327 42 Ba 0.35524633112106 0.64475366887894 0.35524633112106 137.327 43 Ba 0.64475366887894 0.35524633112106 0.35524633112106 137.327 44 Ba 0.35524633112106 0.35524633112106 0.64475366887894 137.327 45 Ba 0.14475366887894 0.85524633112106 0.85524633112106 137.327 46 Ba 0.85524633112106 0.85524633112106 0.14475366887894 137.327 47 Ba 0.85524633112106 0.14475366887894 0.85524633112106 137.327 48 Ba 0.64475366887894 0.64475366887894 0.64475366887894 137.327 *49 Ba 0.90478949694523 0.86765276785134 0.64472389754290 137.327 50 Ba 0.90478949694523 0.13234723214867 0.35527610245710 137.327 51 Ba 0.86765276785134 0.64472389754290 0.90478949694523 137.327 52 Ba 0.13234723214867 0.64472389754290 0.09521050305477 137.327 53 Ba 0.64472389754290 0.90478949694523 0.86765276785134 137.327 54 Ba 0.35527610245710 0.09521050305477 0.86765276785134 137.327 55 Ba 0.59521050305477 0.85527610245710 0.36765276785133 137.327 56 Ba 0.59521050305477 0.14472389754290 0.63234723214866 137.327 57 Ba 0.40478949694523 0.85527610245710 0.63234723214866 137.327 58 Ba 0.14472389754290 0.63234723214866 0.59521050305477 137.327 59 Ba 0.63234723214866 0.40478949694523 0.85527610245710 137.327 60 Ba 0.63234723214866 0.59521050305477 0.14472389754290 137.327 61 Ba 0.85527610245710 0.36765276785133 0.59521050305477 137.327 62 Ba 0.36765276785133 0.59521050305477 0.85527610245710 137.327 63 Ba 0.85527610245710 0.63234723214866 0.40478949694523 137.327 64 Ba 0.14472389754290 0.36765276785133 0.40478949694523 137.327 65 Ba 0.36765276785133 0.40478949694523 0.14472389754290 137.327 66 Ba 0.35527610245710 0.90478949694523 0.13234723214867 137.327 67 Ba 0.64472389754290 0.09521050305477 0.13234723214867 137.327 68 Ba 0.86765276785134 0.35527610245710 0.09521050305477 137.327 69 Ba 0.13234723214867 0.35527610245710 0.90478949694523 137.327 70 Ba 0.09521050305477 0.13234723214867 0.64472389754290 137.327 71 Ba 0.09521050305477 0.86765276785134 0.35527610245710 137.327 72 Ba 0.40478949694523 0.14472389754290 0.36765276785133 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.264843850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.264843850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.264843850000000 Atomic positions (fractional): *1 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 1 *2 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 2 3 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 3 4 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 4 5 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 5 6 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 6 7 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 7 8 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 8 *9 As 0.60362062347321 0.84851366017074 0.11179531828829 74.922 > 9 10 As 0.65148633982926 0.10362062347321 0.38820468171171 74.922 > 10 11 As 0.89637937652679 0.61179531828829 0.65148633982926 74.922 > 11 12 As 0.10362062347321 0.61179531828829 0.34851366017074 74.922 > 12 13 As 0.61179531828829 0.65148633982926 0.89637937652679 74.922 > 13 14 As 0.38820468171171 0.34851366017074 0.89637937652679 74.922 > 14 15 As 0.84851366017074 0.88820468171171 0.39637937652679 74.922 > 15 16 As 0.84851366017074 0.11179531828829 0.60362062347321 74.922 > 16 17 As 0.15148633982926 0.88820468171171 0.60362062347321 74.922 > 17 *18 As 0.39564635808996 0.39564635808996 0.39564635808996 74.922 > 18 19 As 0.60362062347321 0.15148633982926 0.88820468171171 74.922 > 19 20 As 0.65148633982926 0.89637937652679 0.61179531828829 74.922 > 20 21 As 0.88820468171171 0.39637937652679 0.84851366017074 74.922 > 21 22 As 0.39637937652679 0.84851366017074 0.88820468171171 74.922 > 22 23 As 0.88820468171171 0.60362062347321 0.15148633982926 74.922 > 23 24 As 0.11179531828829 0.39637937652679 0.15148633982926 74.922 > 24 25 As 0.39637937652679 0.15148633982926 0.11179531828829 74.922 > 25 26 As 0.38820468171171 0.65148633982926 0.10362062347321 74.922 > 26 27 As 0.61179531828829 0.34851366017074 0.10362062347321 74.922 > 27 28 As 0.89637937652679 0.38820468171171 0.34851366017074 74.922 > 28 29 As 0.10362062347321 0.38820468171171 0.65148633982926 74.922 > 29 30 As 0.34851366017074 0.10362062347321 0.61179531828829 74.922 > 30 31 As 0.34851366017074 0.89637937652679 0.38820468171171 74.922 > 31 32 As 0.15148633982926 0.11179531828829 0.39637937652679 74.922 > 32 33 As 0.10435364191004 0.89564635808995 0.10435364191004 74.922 > 33 34 As 0.10435364191004 0.10435364191004 0.89564635808995 74.922 > 34 35 As 0.89564635808995 0.10435364191004 0.10435364191004 74.922 > 35 36 As 0.60435364191005 0.60435364191005 0.39564635808996 74.922 > 36 37 As 0.39564635808996 0.60435364191005 0.60435364191005 74.922 > 37 38 As 0.60435364191005 0.39564635808996 0.60435364191005 74.922 > 38 39 As 0.89564635808995 0.89564635808995 0.89564635808995 74.922 > 39 40 As 0.11179531828829 0.60362062347321 0.84851366017074 74.922 > 40 *41 Ba 0.14475366887894 0.14475366887894 0.14475366887894 137.327 > 41 42 Ba 0.35524633112106 0.64475366887894 0.35524633112106 137.327 > 42 43 Ba 0.64475366887894 0.35524633112106 0.35524633112106 137.327 > 43 44 Ba 0.35524633112106 0.35524633112106 0.64475366887894 137.327 > 44 45 Ba 0.14475366887894 0.85524633112106 0.85524633112106 137.327 > 45 46 Ba 0.85524633112106 0.85524633112106 0.14475366887894 137.327 > 46 47 Ba 0.85524633112106 0.14475366887894 0.85524633112106 137.327 > 47 48 Ba 0.64475366887894 0.64475366887894 0.64475366887894 137.327 > 48 *49 Ba 0.90478949694523 0.86765276785134 0.64472389754290 137.327 > 49 50 Ba 0.90478949694523 0.13234723214867 0.35527610245710 137.327 > 50 51 Ba 0.86765276785134 0.64472389754290 0.90478949694523 137.327 > 51 52 Ba 0.13234723214867 0.64472389754290 0.09521050305477 137.327 > 52 53 Ba 0.64472389754290 0.90478949694523 0.86765276785134 137.327 > 53 54 Ba 0.35527610245710 0.09521050305477 0.86765276785134 137.327 > 54 55 Ba 0.59521050305477 0.85527610245710 0.36765276785133 137.327 > 55 56 Ba 0.59521050305477 0.14472389754290 0.63234723214866 137.327 > 56 57 Ba 0.40478949694523 0.85527610245710 0.63234723214866 137.327 > 57 58 Ba 0.14472389754290 0.63234723214866 0.59521050305477 137.327 > 58 59 Ba 0.63234723214866 0.40478949694523 0.85527610245710 137.327 > 59 60 Ba 0.63234723214866 0.59521050305477 0.14472389754290 137.327 > 60 61 Ba 0.85527610245710 0.36765276785133 0.59521050305477 137.327 > 61 62 Ba 0.36765276785133 0.59521050305477 0.85527610245710 137.327 > 62 63 Ba 0.85527610245710 0.63234723214866 0.40478949694523 137.327 > 63 64 Ba 0.14472389754290 0.36765276785133 0.40478949694523 137.327 > 64 65 Ba 0.36765276785133 0.40478949694523 0.14472389754290 137.327 > 65 66 Ba 0.35527610245710 0.90478949694523 0.13234723214867 137.327 > 66 67 Ba 0.64472389754290 0.09521050305477 0.13234723214867 137.327 > 67 68 Ba 0.86765276785134 0.35527610245710 0.09521050305477 137.327 > 68 69 Ba 0.13234723214867 0.35527610245710 0.90478949694523 137.327 > 69 70 Ba 0.09521050305477 0.13234723214867 0.64472389754290 137.327 > 70 71 Ba 0.09521050305477 0.86765276785134 0.35527610245710 137.327 > 71 72 Ba 0.40478949694523 0.14472389754290 0.36765276785133 137.327 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.264843850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.264843850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.264843850000000 Atomic positions (fractional): *1 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 1 *2 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 2 3 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 3 4 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 4 5 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 5 6 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 6 7 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 7 8 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 8 *9 As 0.60362062347321 0.84851366017074 0.11179531828829 74.922 > 9 10 As 0.65148633982926 0.10362062347321 0.38820468171171 74.922 > 10 11 As 0.89637937652679 0.61179531828829 0.65148633982926 74.922 > 11 12 As 0.10362062347321 0.61179531828829 0.34851366017074 74.922 > 12 13 As 0.61179531828829 0.65148633982926 0.89637937652679 74.922 > 13 14 As 0.38820468171171 0.34851366017074 0.89637937652679 74.922 > 14 15 As 0.84851366017074 0.88820468171171 0.39637937652679 74.922 > 15 16 As 0.84851366017074 0.11179531828829 0.60362062347321 74.922 > 16 17 As 0.15148633982926 0.88820468171171 0.60362062347321 74.922 > 17 *18 As 0.39564635808996 0.39564635808996 0.39564635808996 74.922 > 18 19 As 0.60362062347321 0.15148633982926 0.88820468171171 74.922 > 19 20 As 0.65148633982926 0.89637937652679 0.61179531828829 74.922 > 20 21 As 0.88820468171171 0.39637937652679 0.84851366017074 74.922 > 21 22 As 0.39637937652679 0.84851366017074 0.88820468171171 74.922 > 22 23 As 0.88820468171171 0.60362062347321 0.15148633982926 74.922 > 23 24 As 0.11179531828829 0.39637937652679 0.15148633982926 74.922 > 24 25 As 0.39637937652679 0.15148633982926 0.11179531828829 74.922 > 25 26 As 0.38820468171171 0.65148633982926 0.10362062347321 74.922 > 26 27 As 0.61179531828829 0.34851366017074 0.10362062347321 74.922 > 27 28 As 0.89637937652679 0.38820468171171 0.34851366017074 74.922 > 28 29 As 0.10362062347321 0.38820468171171 0.65148633982926 74.922 > 29 30 As 0.34851366017074 0.10362062347321 0.61179531828829 74.922 > 30 31 As 0.34851366017074 0.89637937652679 0.38820468171171 74.922 > 31 32 As 0.15148633982926 0.11179531828829 0.39637937652679 74.922 > 32 33 As 0.10435364191004 0.89564635808995 0.10435364191004 74.922 > 33 34 As 0.10435364191004 0.10435364191004 0.89564635808995 74.922 > 34 35 As 0.89564635808995 0.10435364191004 0.10435364191004 74.922 > 35 36 As 0.60435364191005 0.60435364191005 0.39564635808996 74.922 > 36 37 As 0.39564635808996 0.60435364191005 0.60435364191005 74.922 > 37 38 As 0.60435364191005 0.39564635808996 0.60435364191005 74.922 > 38 39 As 0.89564635808995 0.89564635808995 0.89564635808995 74.922 > 39 40 As 0.11179531828829 0.60362062347321 0.84851366017074 74.922 > 40 *41 Ba 0.14475366887894 0.14475366887894 0.14475366887894 137.327 > 41 42 Ba 0.35524633112106 0.64475366887894 0.35524633112106 137.327 > 42 43 Ba 0.64475366887894 0.35524633112106 0.35524633112106 137.327 > 43 44 Ba 0.35524633112106 0.35524633112106 0.64475366887894 137.327 > 44 45 Ba 0.14475366887894 0.85524633112106 0.85524633112106 137.327 > 45 46 Ba 0.85524633112106 0.85524633112106 0.14475366887894 137.327 > 46 47 Ba 0.85524633112106 0.14475366887894 0.85524633112106 137.327 > 47 48 Ba 0.64475366887894 0.64475366887894 0.64475366887894 137.327 > 48 *49 Ba 0.90478949694523 0.86765276785134 0.64472389754290 137.327 > 49 50 Ba 0.90478949694523 0.13234723214867 0.35527610245710 137.327 > 50 51 Ba 0.86765276785134 0.64472389754290 0.90478949694523 137.327 > 51 52 Ba 0.13234723214867 0.64472389754290 0.09521050305477 137.327 > 52 53 Ba 0.64472389754290 0.90478949694523 0.86765276785134 137.327 > 53 54 Ba 0.35527610245710 0.09521050305477 0.86765276785134 137.327 > 54 55 Ba 0.59521050305477 0.85527610245710 0.36765276785133 137.327 > 55 56 Ba 0.59521050305477 0.14472389754290 0.63234723214866 137.327 > 56 57 Ba 0.40478949694523 0.85527610245710 0.63234723214866 137.327 > 57 58 Ba 0.14472389754290 0.63234723214866 0.59521050305477 137.327 > 58 59 Ba 0.63234723214866 0.40478949694523 0.85527610245710 137.327 > 59 60 Ba 0.63234723214866 0.59521050305477 0.14472389754290 137.327 > 60 61 Ba 0.85527610245710 0.36765276785133 0.59521050305477 137.327 > 61 62 Ba 0.36765276785133 0.59521050305477 0.85527610245710 137.327 > 62 63 Ba 0.85527610245710 0.63234723214866 0.40478949694523 137.327 > 63 64 Ba 0.14472389754290 0.36765276785133 0.40478949694523 137.327 > 64 65 Ba 0.36765276785133 0.40478949694523 0.14472389754290 137.327 > 65 66 Ba 0.35527610245710 0.90478949694523 0.13234723214867 137.327 > 66 67 Ba 0.64472389754290 0.09521050305477 0.13234723214867 137.327 > 67 68 Ba 0.86765276785134 0.35527610245710 0.09521050305477 137.327 > 68 69 Ba 0.13234723214867 0.35527610245710 0.90478949694523 137.327 > 69 70 Ba 0.09521050305477 0.13234723214867 0.64472389754290 137.327 > 70 71 Ba 0.09521050305477 0.86765276785134 0.35527610245710 137.327 > 71 72 Ba 0.40478949694523 0.14472389754290 0.36765276785133 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5816841 0.0000000 0.0000000 0.0000000 10.5816841 0.0000000 0.0000000 0.0000000 10.5816841 -------------------------- Born effective charges -------------------------- 1 Si 1.8816273 -0.0000000 0.0000000 -0.0000000 1.8816273 0.0000000 0.0000000 -0.0000000 1.8816273 2 Si 1.7730144 -0.0000000 0.0000000 -0.0000000 1.8752682 0.0709933 0.0000000 -0.0709933 1.8752682 3 Si 1.8752682 -0.0000000 -0.0709933 -0.0000000 1.7730144 0.0000000 0.0709933 -0.0000000 1.8752682 4 Si 1.8752682 -0.0000000 0.0709933 -0.0000000 1.7730144 0.0000000 -0.0709933 -0.0000000 1.8752682 5 Si 1.8752682 -0.0709933 0.0000000 0.0709933 1.8752682 0.0000000 0.0000000 -0.0000000 1.7730144 6 Si 1.8752682 0.0709933 0.0000000 -0.0709933 1.8752682 0.0000000 0.0000000 -0.0000000 1.7730144 7 Si 1.7730144 -0.0000000 0.0000000 -0.0000000 1.8752682 -0.0709933 0.0000000 0.0709933 1.8752682 8 Si 1.8816273 -0.0000000 0.0000000 -0.0000000 1.8816273 0.0000000 0.0000000 -0.0000000 1.8816273 9 As -3.5045973 -0.5757265 -0.5031341 -0.5441889 -3.5363012 -0.3766141 -0.5910488 -0.4847045 -3.2371935 10 As -3.5363012 0.5441889 -0.3766141 0.5757265 -3.5045973 0.5031341 -0.4847045 0.5910488 -3.2371935 11 As -3.5045973 0.5031341 -0.5757265 0.5910488 -3.2371935 0.4847045 -0.5441889 0.3766141 -3.5363012 12 As -3.5045973 -0.5031341 -0.5757265 -0.5910488 -3.2371935 -0.4847045 -0.5441889 -0.3766141 -3.5363012 13 As -3.2371935 0.4847045 0.5910488 0.3766141 -3.5363012 -0.5441889 0.5031341 -0.5757265 -3.5045973 14 As -3.2371935 0.4847045 -0.5910488 0.3766141 -3.5363012 0.5441889 -0.5031341 0.5757265 -3.5045973 15 As -3.5363012 0.3766141 0.5441889 0.4847045 -3.2371935 -0.5910488 0.5757265 -0.5031341 -3.5045973 16 As -3.5363012 -0.3766141 -0.5441889 -0.4847045 -3.2371935 -0.5910488 -0.5757265 -0.5031341 -3.5045973 17 As -3.5363012 -0.3766141 0.5441889 -0.4847045 -3.2371935 0.5910488 0.5757265 0.5031341 -3.5045973 18 As -3.3671840 -0.4497761 -0.4046725 -0.4046725 -3.3671840 -0.4497761 -0.4497761 -0.4046725 -3.3671840 19 As -3.5045973 0.5757265 0.5031341 0.5441889 -3.5363012 -0.3766141 0.5910488 -0.4847045 -3.2371935 20 As -3.5363012 -0.5441889 0.3766141 -0.5757265 -3.5045973 0.5031341 0.4847045 0.5910488 -3.2371935 21 As -3.2371935 -0.5910488 0.4847045 -0.5031341 -3.5045973 0.5757265 0.3766141 0.5441889 -3.5363012 22 As -3.5045973 0.5757265 -0.5031341 0.5441889 -3.5363012 0.3766141 -0.5910488 0.4847045 -3.2371935 23 As -3.2371935 0.5910488 -0.4847045 0.5031341 -3.5045973 0.5757265 -0.3766141 0.5441889 -3.5363012 24 As -3.2371935 0.5910488 0.4847045 0.5031341 -3.5045973 -0.5757265 0.3766141 -0.5441889 -3.5363012 25 As -3.5045973 -0.5757265 0.5031341 -0.5441889 -3.5363012 0.3766141 0.5910488 0.4847045 -3.2371935 26 As -3.2371935 -0.4847045 0.5910488 -0.3766141 -3.5363012 0.5441889 0.5031341 0.5757265 -3.5045973 27 As -3.2371935 -0.4847045 -0.5910488 -0.3766141 -3.5363012 -0.5441889 -0.5031341 -0.5757265 -3.5045973 28 As -3.5045973 -0.5031341 0.5757265 -0.5910488 -3.2371935 0.4847045 0.5441889 0.3766141 -3.5363012 29 As -3.5045973 0.5031341 0.5757265 0.5910488 -3.2371935 -0.4847045 0.5441889 -0.3766141 -3.5363012 30 As -3.5363012 -0.5441889 -0.3766141 -0.5757265 -3.5045973 -0.5031341 -0.4847045 -0.5910488 -3.2371935 31 As -3.5363012 0.5441889 0.3766141 0.5757265 -3.5045973 -0.5031341 0.4847045 -0.5910488 -3.2371935 32 As -3.5363012 0.3766141 -0.5441889 0.4847045 -3.2371935 0.5910488 -0.5757265 0.5031341 -3.5045973 33 As -3.3671840 0.4046725 -0.4497761 0.4497761 -3.3671840 0.4046725 -0.4046725 0.4497761 -3.3671840 34 As -3.3671840 -0.4046725 0.4497761 -0.4497761 -3.3671840 0.4046725 0.4046725 0.4497761 -3.3671840 35 As -3.3671840 0.4046725 0.4497761 0.4497761 -3.3671840 -0.4046725 0.4046725 -0.4497761 -3.3671840 36 As -3.3671840 -0.4497761 0.4046725 -0.4046725 -3.3671840 0.4497761 0.4497761 0.4046725 -3.3671840 37 As -3.3671840 0.4497761 0.4046725 0.4046725 -3.3671840 -0.4497761 0.4497761 -0.4046725 -3.3671840 38 As -3.3671840 0.4497761 -0.4046725 0.4046725 -3.3671840 0.4497761 -0.4497761 0.4046725 -3.3671840 39 As -3.3671840 -0.4046725 -0.4497761 -0.4497761 -3.3671840 -0.4046725 -0.4046725 -0.4497761 -3.3671840 40 As -3.2371935 -0.5910488 -0.4847045 -0.5031341 -3.5045973 -0.5757265 -0.3766141 -0.5441889 -3.5363012 41 Ba 2.8962658 0.0891814 0.6342843 0.6342843 2.8962658 0.0891814 0.0891814 0.6342843 2.8962658 42 Ba 2.8962658 -0.6342843 0.0891814 -0.0891814 2.8962658 -0.6342843 0.6342843 -0.0891814 2.8962658 43 Ba 2.8962658 -0.6342843 -0.0891814 -0.0891814 2.8962658 0.6342843 -0.6342843 0.0891814 2.8962658 44 Ba 2.8962658 0.6342843 -0.0891814 0.0891814 2.8962658 -0.6342843 -0.6342843 -0.0891814 2.8962658 45 Ba 2.8962658 -0.0891814 -0.6342843 -0.6342843 2.8962658 0.0891814 -0.0891814 0.6342843 2.8962658 46 Ba 2.8962658 0.0891814 -0.6342843 0.6342843 2.8962658 -0.0891814 -0.0891814 -0.6342843 2.8962658 47 Ba 2.8962658 -0.0891814 0.6342843 -0.6342843 2.8962658 -0.0891814 0.0891814 -0.6342843 2.8962658 48 Ba 2.8962658 0.6342843 0.0891814 0.0891814 2.8962658 0.6342843 0.6342843 0.0891814 2.8962658 49 Ba 3.0294162 -0.6072703 0.6047116 -0.1306201 2.8370364 -0.2432525 0.0160579 -0.5241911 3.0312631 50 Ba 3.0294162 0.6072703 -0.6047116 0.1306201 2.8370364 -0.2432525 -0.0160579 -0.5241911 3.0312631 51 Ba 2.8370364 -0.2432525 -0.1306201 -0.5241911 3.0312631 0.0160579 -0.6072703 0.6047116 3.0294162 52 Ba 2.8370364 0.2432525 -0.1306201 0.5241911 3.0312631 -0.0160579 -0.6072703 -0.6047116 3.0294162 53 Ba 3.0312631 0.0160579 -0.5241911 0.6047116 3.0294162 -0.6072703 -0.2432525 -0.1306201 2.8370364 54 Ba 3.0312631 0.0160579 0.5241911 0.6047116 3.0294162 0.6072703 0.2432525 0.1306201 2.8370364 55 Ba 3.0294162 0.6047116 0.6072703 0.0160579 3.0312631 0.5241911 0.1306201 0.2432525 2.8370364 56 Ba 3.0294162 -0.6047116 -0.6072703 -0.0160579 3.0312631 0.5241911 -0.1306201 0.2432525 2.8370364 57 Ba 3.0294162 -0.6047116 0.6072703 -0.0160579 3.0312631 -0.5241911 0.1306201 -0.2432525 2.8370364 58 Ba 3.0312631 0.5241911 -0.0160579 0.2432525 2.8370364 -0.1306201 -0.6047116 -0.6072703 3.0294162 59 Ba 2.8370364 0.1306201 -0.2432525 0.6072703 3.0294162 -0.6047116 -0.5241911 -0.0160579 3.0312631 60 Ba 2.8370364 -0.1306201 0.2432525 -0.6072703 3.0294162 -0.6047116 0.5241911 -0.0160579 3.0312631 61 Ba 3.0312631 0.5241911 0.0160579 0.2432525 2.8370364 0.1306201 0.6047116 0.6072703 3.0294162 62 Ba 2.8370364 0.1306201 0.2432525 0.6072703 3.0294162 0.6047116 0.5241911 0.0160579 3.0312631 63 Ba 3.0312631 -0.5241911 -0.0160579 -0.2432525 2.8370364 0.1306201 -0.6047116 0.6072703 3.0294162 64 Ba 3.0312631 -0.5241911 0.0160579 -0.2432525 2.8370364 -0.1306201 0.6047116 -0.6072703 3.0294162 65 Ba 2.8370364 -0.1306201 -0.2432525 -0.6072703 3.0294162 0.6047116 -0.5241911 0.0160579 3.0312631 66 Ba 3.0312631 -0.0160579 -0.5241911 -0.6047116 3.0294162 0.6072703 -0.2432525 0.1306201 2.8370364 67 Ba 3.0312631 -0.0160579 0.5241911 -0.6047116 3.0294162 -0.6072703 0.2432525 -0.1306201 2.8370364 68 Ba 2.8370364 0.2432525 0.1306201 0.5241911 3.0312631 0.0160579 0.6072703 0.6047116 3.0294162 69 Ba 2.8370364 -0.2432525 0.1306201 -0.5241911 3.0312631 -0.0160579 0.6072703 -0.6047116 3.0294162 70 Ba 3.0294162 -0.6072703 -0.6047116 -0.1306201 2.8370364 0.2432525 -0.0160579 0.5241911 3.0312631 71 Ba 3.0294162 0.6072703 0.6047116 0.1306201 2.8370364 0.2432525 0.0160579 0.5241911 3.0312631 72 Ba 3.0294162 0.6047116 -0.6072703 0.0160579 3.0312631 -0.5241911 -0.1306201 -0.2432525 2.8370364 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.715 Solver_block: 200 / 400 - Time: 0.713 Solver_block: 300 / 400 - Time: 0.712 Solver_block: 400 / 400 - Time: 0.715 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.873 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:23:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:23:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.264843850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.264843850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.264843850000000 Atomic positions (fractional): 1 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 2 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 3 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 4 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 5 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 6 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 7 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 8 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 9 As 0.60362062347321 0.84851366017074 0.11179531828829 74.922 10 As 0.65148633982926 0.10362062347321 0.38820468171171 74.922 11 As 0.89637937652679 0.61179531828829 0.65148633982926 74.922 12 As 0.10362062347321 0.61179531828829 0.34851366017074 74.922 13 As 0.61179531828829 0.65148633982926 0.89637937652679 74.922 14 As 0.38820468171171 0.34851366017074 0.89637937652679 74.922 15 As 0.84851366017074 0.88820468171171 0.39637937652679 74.922 16 As 0.84851366017074 0.11179531828829 0.60362062347321 74.922 17 As 0.15148633982926 0.88820468171171 0.60362062347321 74.922 18 As 0.39564635808996 0.39564635808996 0.39564635808996 74.922 19 As 0.60362062347321 0.15148633982926 0.88820468171171 74.922 20 As 0.65148633982926 0.89637937652679 0.61179531828829 74.922 21 As 0.88820468171171 0.39637937652679 0.84851366017074 74.922 22 As 0.39637937652679 0.84851366017074 0.88820468171171 74.922 23 As 0.88820468171171 0.60362062347321 0.15148633982926 74.922 24 As 0.11179531828829 0.39637937652679 0.15148633982926 74.922 25 As 0.39637937652679 0.15148633982926 0.11179531828829 74.922 26 As 0.38820468171171 0.65148633982926 0.10362062347321 74.922 27 As 0.61179531828829 0.34851366017074 0.10362062347321 74.922 28 As 0.89637937652679 0.38820468171171 0.34851366017074 74.922 29 As 0.10362062347321 0.38820468171171 0.65148633982926 74.922 30 As 0.34851366017074 0.10362062347321 0.61179531828829 74.922 31 As 0.34851366017074 0.89637937652679 0.38820468171171 74.922 32 As 0.15148633982926 0.11179531828829 0.39637937652679 74.922 33 As 0.10435364191004 0.89564635808995 0.10435364191004 74.922 34 As 0.10435364191004 0.10435364191004 0.89564635808995 74.922 35 As 0.89564635808995 0.10435364191004 0.10435364191004 74.922 36 As 0.60435364191005 0.60435364191005 0.39564635808996 74.922 37 As 0.39564635808996 0.60435364191005 0.60435364191005 74.922 38 As 0.60435364191005 0.39564635808996 0.60435364191005 74.922 39 As 0.89564635808995 0.89564635808995 0.89564635808995 74.922 40 As 0.11179531828829 0.60362062347321 0.84851366017074 74.922 41 Ba 0.14475366887894 0.14475366887894 0.14475366887894 137.327 42 Ba 0.35524633112106 0.64475366887894 0.35524633112106 137.327 43 Ba 0.64475366887894 0.35524633112106 0.35524633112106 137.327 44 Ba 0.35524633112106 0.35524633112106 0.64475366887894 137.327 45 Ba 0.14475366887894 0.85524633112106 0.85524633112106 137.327 46 Ba 0.85524633112106 0.85524633112106 0.14475366887894 137.327 47 Ba 0.85524633112106 0.14475366887894 0.85524633112106 137.327 48 Ba 0.64475366887894 0.64475366887894 0.64475366887894 137.327 49 Ba 0.90478949694523 0.86765276785134 0.64472389754290 137.327 50 Ba 0.90478949694523 0.13234723214867 0.35527610245710 137.327 51 Ba 0.86765276785134 0.64472389754290 0.90478949694523 137.327 52 Ba 0.13234723214867 0.64472389754290 0.09521050305477 137.327 53 Ba 0.64472389754290 0.90478949694523 0.86765276785134 137.327 54 Ba 0.35527610245710 0.09521050305477 0.86765276785134 137.327 55 Ba 0.59521050305477 0.85527610245710 0.36765276785133 137.327 56 Ba 0.59521050305477 0.14472389754290 0.63234723214866 137.327 57 Ba 0.40478949694523 0.85527610245710 0.63234723214866 137.327 58 Ba 0.14472389754290 0.63234723214866 0.59521050305477 137.327 59 Ba 0.63234723214866 0.40478949694523 0.85527610245710 137.327 60 Ba 0.63234723214866 0.59521050305477 0.14472389754290 137.327 61 Ba 0.85527610245710 0.36765276785133 0.59521050305477 137.327 62 Ba 0.36765276785133 0.59521050305477 0.85527610245710 137.327 63 Ba 0.85527610245710 0.63234723214866 0.40478949694523 137.327 64 Ba 0.14472389754290 0.36765276785133 0.40478949694523 137.327 65 Ba 0.36765276785133 0.40478949694523 0.14472389754290 137.327 66 Ba 0.35527610245710 0.90478949694523 0.13234723214867 137.327 67 Ba 0.64472389754290 0.09521050305477 0.13234723214867 137.327 68 Ba 0.86765276785134 0.35527610245710 0.09521050305477 137.327 69 Ba 0.13234723214867 0.35527610245710 0.90478949694523 137.327 70 Ba 0.09521050305477 0.13234723214867 0.64472389754290 137.327 71 Ba 0.09521050305477 0.86765276785134 0.35527610245710 137.327 72 Ba 0.40478949694523 0.14472389754290 0.36765276785133 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.264843850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.264843850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.264843850000000 Atomic positions (fractional): 1 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 2 3 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 3 4 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 4 5 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 5 6 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 6 7 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 7 8 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 8 9 As 0.60362062347321 0.84851366017074 0.11179531828829 74.922 > 9 10 As 0.65148633982926 0.10362062347321 0.38820468171171 74.922 > 10 11 As 0.89637937652679 0.61179531828829 0.65148633982926 74.922 > 11 12 As 0.10362062347321 0.61179531828829 0.34851366017074 74.922 > 12 13 As 0.61179531828829 0.65148633982926 0.89637937652679 74.922 > 13 14 As 0.38820468171171 0.34851366017074 0.89637937652679 74.922 > 14 15 As 0.84851366017074 0.88820468171171 0.39637937652679 74.922 > 15 16 As 0.84851366017074 0.11179531828829 0.60362062347321 74.922 > 16 17 As 0.15148633982926 0.88820468171171 0.60362062347321 74.922 > 17 18 As 0.39564635808996 0.39564635808996 0.39564635808996 74.922 > 18 19 As 0.60362062347321 0.15148633982926 0.88820468171171 74.922 > 19 20 As 0.65148633982926 0.89637937652679 0.61179531828829 74.922 > 20 21 As 0.88820468171171 0.39637937652679 0.84851366017074 74.922 > 21 22 As 0.39637937652679 0.84851366017074 0.88820468171171 74.922 > 22 23 As 0.88820468171171 0.60362062347321 0.15148633982926 74.922 > 23 24 As 0.11179531828829 0.39637937652679 0.15148633982926 74.922 > 24 25 As 0.39637937652679 0.15148633982926 0.11179531828829 74.922 > 25 26 As 0.38820468171171 0.65148633982926 0.10362062347321 74.922 > 26 27 As 0.61179531828829 0.34851366017074 0.10362062347321 74.922 > 27 28 As 0.89637937652679 0.38820468171171 0.34851366017074 74.922 > 28 29 As 0.10362062347321 0.38820468171171 0.65148633982926 74.922 > 29 30 As 0.34851366017074 0.10362062347321 0.61179531828829 74.922 > 30 31 As 0.34851366017074 0.89637937652679 0.38820468171171 74.922 > 31 32 As 0.15148633982926 0.11179531828829 0.39637937652679 74.922 > 32 33 As 0.10435364191004 0.89564635808995 0.10435364191004 74.922 > 33 34 As 0.10435364191004 0.10435364191004 0.89564635808995 74.922 > 34 35 As 0.89564635808995 0.10435364191004 0.10435364191004 74.922 > 35 36 As 0.60435364191005 0.60435364191005 0.39564635808996 74.922 > 36 37 As 0.39564635808996 0.60435364191005 0.60435364191005 74.922 > 37 38 As 0.60435364191005 0.39564635808996 0.60435364191005 74.922 > 38 39 As 0.89564635808995 0.89564635808995 0.89564635808995 74.922 > 39 40 As 0.11179531828829 0.60362062347321 0.84851366017074 74.922 > 40 41 Ba 0.14475366887894 0.14475366887894 0.14475366887894 137.327 > 41 42 Ba 0.35524633112106 0.64475366887894 0.35524633112106 137.327 > 42 43 Ba 0.64475366887894 0.35524633112106 0.35524633112106 137.327 > 43 44 Ba 0.35524633112106 0.35524633112106 0.64475366887894 137.327 > 44 45 Ba 0.14475366887894 0.85524633112106 0.85524633112106 137.327 > 45 46 Ba 0.85524633112106 0.85524633112106 0.14475366887894 137.327 > 46 47 Ba 0.85524633112106 0.14475366887894 0.85524633112106 137.327 > 47 48 Ba 0.64475366887894 0.64475366887894 0.64475366887894 137.327 > 48 49 Ba 0.90478949694523 0.86765276785134 0.64472389754290 137.327 > 49 50 Ba 0.90478949694523 0.13234723214867 0.35527610245710 137.327 > 50 51 Ba 0.86765276785134 0.64472389754290 0.90478949694523 137.327 > 51 52 Ba 0.13234723214867 0.64472389754290 0.09521050305477 137.327 > 52 53 Ba 0.64472389754290 0.90478949694523 0.86765276785134 137.327 > 53 54 Ba 0.35527610245710 0.09521050305477 0.86765276785134 137.327 > 54 55 Ba 0.59521050305477 0.85527610245710 0.36765276785133 137.327 > 55 56 Ba 0.59521050305477 0.14472389754290 0.63234723214866 137.327 > 56 57 Ba 0.40478949694523 0.85527610245710 0.63234723214866 137.327 > 57 58 Ba 0.14472389754290 0.63234723214866 0.59521050305477 137.327 > 58 59 Ba 0.63234723214866 0.40478949694523 0.85527610245710 137.327 > 59 60 Ba 0.63234723214866 0.59521050305477 0.14472389754290 137.327 > 60 61 Ba 0.85527610245710 0.36765276785133 0.59521050305477 137.327 > 61 62 Ba 0.36765276785133 0.59521050305477 0.85527610245710 137.327 > 62 63 Ba 0.85527610245710 0.63234723214866 0.40478949694523 137.327 > 63 64 Ba 0.14472389754290 0.36765276785133 0.40478949694523 137.327 > 64 65 Ba 0.36765276785133 0.40478949694523 0.14472389754290 137.327 > 65 66 Ba 0.35527610245710 0.90478949694523 0.13234723214867 137.327 > 66 67 Ba 0.64472389754290 0.09521050305477 0.13234723214867 137.327 > 67 68 Ba 0.86765276785134 0.35527610245710 0.09521050305477 137.327 > 68 69 Ba 0.13234723214867 0.35527610245710 0.90478949694523 137.327 > 69 70 Ba 0.09521050305477 0.13234723214867 0.64472389754290 137.327 > 70 71 Ba 0.09521050305477 0.86765276785134 0.35527610245710 137.327 > 71 72 Ba 0.40478949694523 0.14472389754290 0.36765276785133 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5816841 0.0000000 0.0000000 0.0000000 10.5816841 0.0000000 0.0000000 0.0000000 10.5816841 -------------------------- Born effective charges -------------------------- 1 Si 1.8816273 -0.0000000 0.0000000 -0.0000000 1.8816273 0.0000000 0.0000000 -0.0000000 1.8816273 2 Si 1.7730144 -0.0000000 0.0000000 -0.0000000 1.8752682 0.0709933 0.0000000 -0.0709933 1.8752682 3 Si 1.8752682 -0.0000000 -0.0709933 -0.0000000 1.7730144 0.0000000 0.0709933 -0.0000000 1.8752682 4 Si 1.8752682 -0.0000000 0.0709933 -0.0000000 1.7730144 0.0000000 -0.0709933 -0.0000000 1.8752682 5 Si 1.8752682 -0.0709933 0.0000000 0.0709933 1.8752682 0.0000000 0.0000000 -0.0000000 1.7730144 6 Si 1.8752682 0.0709933 0.0000000 -0.0709933 1.8752682 0.0000000 0.0000000 -0.0000000 1.7730144 7 Si 1.7730144 -0.0000000 0.0000000 -0.0000000 1.8752682 -0.0709933 0.0000000 0.0709933 1.8752682 8 Si 1.8816273 -0.0000000 0.0000000 -0.0000000 1.8816273 0.0000000 0.0000000 -0.0000000 1.8816273 9 As -3.5045973 -0.5757265 -0.5031341 -0.5441889 -3.5363012 -0.3766141 -0.5910488 -0.4847045 -3.2371935 10 As -3.5363012 0.5441889 -0.3766141 0.5757265 -3.5045973 0.5031341 -0.4847045 0.5910488 -3.2371935 11 As -3.5045973 0.5031341 -0.5757265 0.5910488 -3.2371935 0.4847045 -0.5441889 0.3766141 -3.5363012 12 As -3.5045973 -0.5031341 -0.5757265 -0.5910488 -3.2371935 -0.4847045 -0.5441889 -0.3766141 -3.5363012 13 As -3.2371935 0.4847045 0.5910488 0.3766141 -3.5363012 -0.5441889 0.5031341 -0.5757265 -3.5045973 14 As -3.2371935 0.4847045 -0.5910488 0.3766141 -3.5363012 0.5441889 -0.5031341 0.5757265 -3.5045973 15 As -3.5363012 0.3766141 0.5441889 0.4847045 -3.2371935 -0.5910488 0.5757265 -0.5031341 -3.5045973 16 As -3.5363012 -0.3766141 -0.5441889 -0.4847045 -3.2371935 -0.5910488 -0.5757265 -0.5031341 -3.5045973 17 As -3.5363012 -0.3766141 0.5441889 -0.4847045 -3.2371935 0.5910488 0.5757265 0.5031341 -3.5045973 18 As -3.3671840 -0.4497761 -0.4046725 -0.4046725 -3.3671840 -0.4497761 -0.4497761 -0.4046725 -3.3671840 19 As -3.5045973 0.5757265 0.5031341 0.5441889 -3.5363012 -0.3766141 0.5910488 -0.4847045 -3.2371935 20 As -3.5363012 -0.5441889 0.3766141 -0.5757265 -3.5045973 0.5031341 0.4847045 0.5910488 -3.2371935 21 As -3.2371935 -0.5910488 0.4847045 -0.5031341 -3.5045973 0.5757265 0.3766141 0.5441889 -3.5363012 22 As -3.5045973 0.5757265 -0.5031341 0.5441889 -3.5363012 0.3766141 -0.5910488 0.4847045 -3.2371935 23 As -3.2371935 0.5910488 -0.4847045 0.5031341 -3.5045973 0.5757265 -0.3766141 0.5441889 -3.5363012 24 As -3.2371935 0.5910488 0.4847045 0.5031341 -3.5045973 -0.5757265 0.3766141 -0.5441889 -3.5363012 25 As -3.5045973 -0.5757265 0.5031341 -0.5441889 -3.5363012 0.3766141 0.5910488 0.4847045 -3.2371935 26 As -3.2371935 -0.4847045 0.5910488 -0.3766141 -3.5363012 0.5441889 0.5031341 0.5757265 -3.5045973 27 As -3.2371935 -0.4847045 -0.5910488 -0.3766141 -3.5363012 -0.5441889 -0.5031341 -0.5757265 -3.5045973 28 As -3.5045973 -0.5031341 0.5757265 -0.5910488 -3.2371935 0.4847045 0.5441889 0.3766141 -3.5363012 29 As -3.5045973 0.5031341 0.5757265 0.5910488 -3.2371935 -0.4847045 0.5441889 -0.3766141 -3.5363012 30 As -3.5363012 -0.5441889 -0.3766141 -0.5757265 -3.5045973 -0.5031341 -0.4847045 -0.5910488 -3.2371935 31 As -3.5363012 0.5441889 0.3766141 0.5757265 -3.5045973 -0.5031341 0.4847045 -0.5910488 -3.2371935 32 As -3.5363012 0.3766141 -0.5441889 0.4847045 -3.2371935 0.5910488 -0.5757265 0.5031341 -3.5045973 33 As -3.3671840 0.4046725 -0.4497761 0.4497761 -3.3671840 0.4046725 -0.4046725 0.4497761 -3.3671840 34 As -3.3671840 -0.4046725 0.4497761 -0.4497761 -3.3671840 0.4046725 0.4046725 0.4497761 -3.3671840 35 As -3.3671840 0.4046725 0.4497761 0.4497761 -3.3671840 -0.4046725 0.4046725 -0.4497761 -3.3671840 36 As -3.3671840 -0.4497761 0.4046725 -0.4046725 -3.3671840 0.4497761 0.4497761 0.4046725 -3.3671840 37 As -3.3671840 0.4497761 0.4046725 0.4046725 -3.3671840 -0.4497761 0.4497761 -0.4046725 -3.3671840 38 As -3.3671840 0.4497761 -0.4046725 0.4046725 -3.3671840 0.4497761 -0.4497761 0.4046725 -3.3671840 39 As -3.3671840 -0.4046725 -0.4497761 -0.4497761 -3.3671840 -0.4046725 -0.4046725 -0.4497761 -3.3671840 40 As -3.2371935 -0.5910488 -0.4847045 -0.5031341 -3.5045973 -0.5757265 -0.3766141 -0.5441889 -3.5363012 41 Ba 2.8962658 0.0891814 0.6342843 0.6342843 2.8962658 0.0891814 0.0891814 0.6342843 2.8962658 42 Ba 2.8962658 -0.6342843 0.0891814 -0.0891814 2.8962658 -0.6342843 0.6342843 -0.0891814 2.8962658 43 Ba 2.8962658 -0.6342843 -0.0891814 -0.0891814 2.8962658 0.6342843 -0.6342843 0.0891814 2.8962658 44 Ba 2.8962658 0.6342843 -0.0891814 0.0891814 2.8962658 -0.6342843 -0.6342843 -0.0891814 2.8962658 45 Ba 2.8962658 -0.0891814 -0.6342843 -0.6342843 2.8962658 0.0891814 -0.0891814 0.6342843 2.8962658 46 Ba 2.8962658 0.0891814 -0.6342843 0.6342843 2.8962658 -0.0891814 -0.0891814 -0.6342843 2.8962658 47 Ba 2.8962658 -0.0891814 0.6342843 -0.6342843 2.8962658 -0.0891814 0.0891814 -0.6342843 2.8962658 48 Ba 2.8962658 0.6342843 0.0891814 0.0891814 2.8962658 0.6342843 0.6342843 0.0891814 2.8962658 49 Ba 3.0294162 -0.6072703 0.6047116 -0.1306201 2.8370364 -0.2432525 0.0160579 -0.5241911 3.0312631 50 Ba 3.0294162 0.6072703 -0.6047116 0.1306201 2.8370364 -0.2432525 -0.0160579 -0.5241911 3.0312631 51 Ba 2.8370364 -0.2432525 -0.1306201 -0.5241911 3.0312631 0.0160579 -0.6072703 0.6047116 3.0294162 52 Ba 2.8370364 0.2432525 -0.1306201 0.5241911 3.0312631 -0.0160579 -0.6072703 -0.6047116 3.0294162 53 Ba 3.0312631 0.0160579 -0.5241911 0.6047116 3.0294162 -0.6072703 -0.2432525 -0.1306201 2.8370364 54 Ba 3.0312631 0.0160579 0.5241911 0.6047116 3.0294162 0.6072703 0.2432525 0.1306201 2.8370364 55 Ba 3.0294162 0.6047116 0.6072703 0.0160579 3.0312631 0.5241911 0.1306201 0.2432525 2.8370364 56 Ba 3.0294162 -0.6047116 -0.6072703 -0.0160579 3.0312631 0.5241911 -0.1306201 0.2432525 2.8370364 57 Ba 3.0294162 -0.6047116 0.6072703 -0.0160579 3.0312631 -0.5241911 0.1306201 -0.2432525 2.8370364 58 Ba 3.0312631 0.5241911 -0.0160579 0.2432525 2.8370364 -0.1306201 -0.6047116 -0.6072703 3.0294162 59 Ba 2.8370364 0.1306201 -0.2432525 0.6072703 3.0294162 -0.6047116 -0.5241911 -0.0160579 3.0312631 60 Ba 2.8370364 -0.1306201 0.2432525 -0.6072703 3.0294162 -0.6047116 0.5241911 -0.0160579 3.0312631 61 Ba 3.0312631 0.5241911 0.0160579 0.2432525 2.8370364 0.1306201 0.6047116 0.6072703 3.0294162 62 Ba 2.8370364 0.1306201 0.2432525 0.6072703 3.0294162 0.6047116 0.5241911 0.0160579 3.0312631 63 Ba 3.0312631 -0.5241911 -0.0160579 -0.2432525 2.8370364 0.1306201 -0.6047116 0.6072703 3.0294162 64 Ba 3.0312631 -0.5241911 0.0160579 -0.2432525 2.8370364 -0.1306201 0.6047116 -0.6072703 3.0294162 65 Ba 2.8370364 -0.1306201 -0.2432525 -0.6072703 3.0294162 0.6047116 -0.5241911 0.0160579 3.0312631 66 Ba 3.0312631 -0.0160579 -0.5241911 -0.6047116 3.0294162 0.6072703 -0.2432525 0.1306201 2.8370364 67 Ba 3.0312631 -0.0160579 0.5241911 -0.6047116 3.0294162 -0.6072703 0.2432525 -0.1306201 2.8370364 68 Ba 2.8370364 0.2432525 0.1306201 0.5241911 3.0312631 0.0160579 0.6072703 0.6047116 3.0294162 69 Ba 2.8370364 -0.2432525 0.1306201 -0.5241911 3.0312631 -0.0160579 0.6072703 -0.6047116 3.0294162 70 Ba 3.0294162 -0.6072703 -0.6047116 -0.1306201 2.8370364 0.2432525 -0.0160579 0.5241911 3.0312631 71 Ba 3.0294162 0.6072703 0.6047116 0.1306201 2.8370364 0.2432525 0.0160579 0.5241911 3.0312631 72 Ba 3.0294162 0.6047116 -0.6072703 0.0160579 3.0312631 -0.5241911 -0.1306201 -0.2432525 2.8370364 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyz) 0.00000000 (yxz) 0.00000000 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:23:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:23:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.264843850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.264843850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.264843850000000 Atomic positions (fractional): 1 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 2 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 3 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 4 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 5 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 6 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 7 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 8 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 9 As 0.60362062347321 0.84851366017074 0.11179531828829 74.922 10 As 0.65148633982926 0.10362062347321 0.38820468171171 74.922 11 As 0.89637937652679 0.61179531828829 0.65148633982926 74.922 12 As 0.10362062347321 0.61179531828829 0.34851366017074 74.922 13 As 0.61179531828829 0.65148633982926 0.89637937652679 74.922 14 As 0.38820468171171 0.34851366017074 0.89637937652679 74.922 15 As 0.84851366017074 0.88820468171171 0.39637937652679 74.922 16 As 0.84851366017074 0.11179531828829 0.60362062347321 74.922 17 As 0.15148633982926 0.88820468171171 0.60362062347321 74.922 18 As 0.39564635808996 0.39564635808996 0.39564635808996 74.922 19 As 0.60362062347321 0.15148633982926 0.88820468171171 74.922 20 As 0.65148633982926 0.89637937652679 0.61179531828829 74.922 21 As 0.88820468171171 0.39637937652679 0.84851366017074 74.922 22 As 0.39637937652679 0.84851366017074 0.88820468171171 74.922 23 As 0.88820468171171 0.60362062347321 0.15148633982926 74.922 24 As 0.11179531828829 0.39637937652679 0.15148633982926 74.922 25 As 0.39637937652679 0.15148633982926 0.11179531828829 74.922 26 As 0.38820468171171 0.65148633982926 0.10362062347321 74.922 27 As 0.61179531828829 0.34851366017074 0.10362062347321 74.922 28 As 0.89637937652679 0.38820468171171 0.34851366017074 74.922 29 As 0.10362062347321 0.38820468171171 0.65148633982926 74.922 30 As 0.34851366017074 0.10362062347321 0.61179531828829 74.922 31 As 0.34851366017074 0.89637937652679 0.38820468171171 74.922 32 As 0.15148633982926 0.11179531828829 0.39637937652679 74.922 33 As 0.10435364191004 0.89564635808995 0.10435364191004 74.922 34 As 0.10435364191004 0.10435364191004 0.89564635808995 74.922 35 As 0.89564635808995 0.10435364191004 0.10435364191004 74.922 36 As 0.60435364191005 0.60435364191005 0.39564635808996 74.922 37 As 0.39564635808996 0.60435364191005 0.60435364191005 74.922 38 As 0.60435364191005 0.39564635808996 0.60435364191005 74.922 39 As 0.89564635808995 0.89564635808995 0.89564635808995 74.922 40 As 0.11179531828829 0.60362062347321 0.84851366017074 74.922 41 Ba 0.14475366887894 0.14475366887894 0.14475366887894 137.327 42 Ba 0.35524633112106 0.64475366887894 0.35524633112106 137.327 43 Ba 0.64475366887894 0.35524633112106 0.35524633112106 137.327 44 Ba 0.35524633112106 0.35524633112106 0.64475366887894 137.327 45 Ba 0.14475366887894 0.85524633112106 0.85524633112106 137.327 46 Ba 0.85524633112106 0.85524633112106 0.14475366887894 137.327 47 Ba 0.85524633112106 0.14475366887894 0.85524633112106 137.327 48 Ba 0.64475366887894 0.64475366887894 0.64475366887894 137.327 49 Ba 0.90478949694523 0.86765276785134 0.64472389754290 137.327 50 Ba 0.90478949694523 0.13234723214867 0.35527610245710 137.327 51 Ba 0.86765276785134 0.64472389754290 0.90478949694523 137.327 52 Ba 0.13234723214867 0.64472389754290 0.09521050305477 137.327 53 Ba 0.64472389754290 0.90478949694523 0.86765276785134 137.327 54 Ba 0.35527610245710 0.09521050305477 0.86765276785134 137.327 55 Ba 0.59521050305477 0.85527610245710 0.36765276785133 137.327 56 Ba 0.59521050305477 0.14472389754290 0.63234723214866 137.327 57 Ba 0.40478949694523 0.85527610245710 0.63234723214866 137.327 58 Ba 0.14472389754290 0.63234723214866 0.59521050305477 137.327 59 Ba 0.63234723214866 0.40478949694523 0.85527610245710 137.327 60 Ba 0.63234723214866 0.59521050305477 0.14472389754290 137.327 61 Ba 0.85527610245710 0.36765276785133 0.59521050305477 137.327 62 Ba 0.36765276785133 0.59521050305477 0.85527610245710 137.327 63 Ba 0.85527610245710 0.63234723214866 0.40478949694523 137.327 64 Ba 0.14472389754290 0.36765276785133 0.40478949694523 137.327 65 Ba 0.36765276785133 0.40478949694523 0.14472389754290 137.327 66 Ba 0.35527610245710 0.90478949694523 0.13234723214867 137.327 67 Ba 0.64472389754290 0.09521050305477 0.13234723214867 137.327 68 Ba 0.86765276785134 0.35527610245710 0.09521050305477 137.327 69 Ba 0.13234723214867 0.35527610245710 0.90478949694523 137.327 70 Ba 0.09521050305477 0.13234723214867 0.64472389754290 137.327 71 Ba 0.09521050305477 0.86765276785134 0.35527610245710 137.327 72 Ba 0.40478949694523 0.14472389754290 0.36765276785133 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.264843850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.264843850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.264843850000000 Atomic positions (fractional): 1 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 2 3 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 3 4 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 4 5 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 5 6 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 6 7 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 7 8 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 8 9 As 0.60362062347321 0.84851366017074 0.11179531828829 74.922 > 9 10 As 0.65148633982926 0.10362062347321 0.38820468171171 74.922 > 10 11 As 0.89637937652679 0.61179531828829 0.65148633982926 74.922 > 11 12 As 0.10362062347321 0.61179531828829 0.34851366017074 74.922 > 12 13 As 0.61179531828829 0.65148633982926 0.89637937652679 74.922 > 13 14 As 0.38820468171171 0.34851366017074 0.89637937652679 74.922 > 14 15 As 0.84851366017074 0.88820468171171 0.39637937652679 74.922 > 15 16 As 0.84851366017074 0.11179531828829 0.60362062347321 74.922 > 16 17 As 0.15148633982926 0.88820468171171 0.60362062347321 74.922 > 17 18 As 0.39564635808996 0.39564635808996 0.39564635808996 74.922 > 18 19 As 0.60362062347321 0.15148633982926 0.88820468171171 74.922 > 19 20 As 0.65148633982926 0.89637937652679 0.61179531828829 74.922 > 20 21 As 0.88820468171171 0.39637937652679 0.84851366017074 74.922 > 21 22 As 0.39637937652679 0.84851366017074 0.88820468171171 74.922 > 22 23 As 0.88820468171171 0.60362062347321 0.15148633982926 74.922 > 23 24 As 0.11179531828829 0.39637937652679 0.15148633982926 74.922 > 24 25 As 0.39637937652679 0.15148633982926 0.11179531828829 74.922 > 25 26 As 0.38820468171171 0.65148633982926 0.10362062347321 74.922 > 26 27 As 0.61179531828829 0.34851366017074 0.10362062347321 74.922 > 27 28 As 0.89637937652679 0.38820468171171 0.34851366017074 74.922 > 28 29 As 0.10362062347321 0.38820468171171 0.65148633982926 74.922 > 29 30 As 0.34851366017074 0.10362062347321 0.61179531828829 74.922 > 30 31 As 0.34851366017074 0.89637937652679 0.38820468171171 74.922 > 31 32 As 0.15148633982926 0.11179531828829 0.39637937652679 74.922 > 32 33 As 0.10435364191004 0.89564635808995 0.10435364191004 74.922 > 33 34 As 0.10435364191004 0.10435364191004 0.89564635808995 74.922 > 34 35 As 0.89564635808995 0.10435364191004 0.10435364191004 74.922 > 35 36 As 0.60435364191005 0.60435364191005 0.39564635808996 74.922 > 36 37 As 0.39564635808996 0.60435364191005 0.60435364191005 74.922 > 37 38 As 0.60435364191005 0.39564635808996 0.60435364191005 74.922 > 38 39 As 0.89564635808995 0.89564635808995 0.89564635808995 74.922 > 39 40 As 0.11179531828829 0.60362062347321 0.84851366017074 74.922 > 40 41 Ba 0.14475366887894 0.14475366887894 0.14475366887894 137.327 > 41 42 Ba 0.35524633112106 0.64475366887894 0.35524633112106 137.327 > 42 43 Ba 0.64475366887894 0.35524633112106 0.35524633112106 137.327 > 43 44 Ba 0.35524633112106 0.35524633112106 0.64475366887894 137.327 > 44 45 Ba 0.14475366887894 0.85524633112106 0.85524633112106 137.327 > 45 46 Ba 0.85524633112106 0.85524633112106 0.14475366887894 137.327 > 46 47 Ba 0.85524633112106 0.14475366887894 0.85524633112106 137.327 > 47 48 Ba 0.64475366887894 0.64475366887894 0.64475366887894 137.327 > 48 49 Ba 0.90478949694523 0.86765276785134 0.64472389754290 137.327 > 49 50 Ba 0.90478949694523 0.13234723214867 0.35527610245710 137.327 > 50 51 Ba 0.86765276785134 0.64472389754290 0.90478949694523 137.327 > 51 52 Ba 0.13234723214867 0.64472389754290 0.09521050305477 137.327 > 52 53 Ba 0.64472389754290 0.90478949694523 0.86765276785134 137.327 > 53 54 Ba 0.35527610245710 0.09521050305477 0.86765276785134 137.327 > 54 55 Ba 0.59521050305477 0.85527610245710 0.36765276785133 137.327 > 55 56 Ba 0.59521050305477 0.14472389754290 0.63234723214866 137.327 > 56 57 Ba 0.40478949694523 0.85527610245710 0.63234723214866 137.327 > 57 58 Ba 0.14472389754290 0.63234723214866 0.59521050305477 137.327 > 58 59 Ba 0.63234723214866 0.40478949694523 0.85527610245710 137.327 > 59 60 Ba 0.63234723214866 0.59521050305477 0.14472389754290 137.327 > 60 61 Ba 0.85527610245710 0.36765276785133 0.59521050305477 137.327 > 61 62 Ba 0.36765276785133 0.59521050305477 0.85527610245710 137.327 > 62 63 Ba 0.85527610245710 0.63234723214866 0.40478949694523 137.327 > 63 64 Ba 0.14472389754290 0.36765276785133 0.40478949694523 137.327 > 64 65 Ba 0.36765276785133 0.40478949694523 0.14472389754290 137.327 > 65 66 Ba 0.35527610245710 0.90478949694523 0.13234723214867 137.327 > 66 67 Ba 0.64472389754290 0.09521050305477 0.13234723214867 137.327 > 67 68 Ba 0.86765276785134 0.35527610245710 0.09521050305477 137.327 > 68 69 Ba 0.13234723214867 0.35527610245710 0.90478949694523 137.327 > 69 70 Ba 0.09521050305477 0.13234723214867 0.64472389754290 137.327 > 70 71 Ba 0.09521050305477 0.86765276785134 0.35527610245710 137.327 > 71 72 Ba 0.40478949694523 0.14472389754290 0.36765276785133 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.5816841 0.0000000 0.0000000 0.0000000 10.5816841 0.0000000 0.0000000 0.0000000 10.5816841 -------------------------- Born effective charges -------------------------- 1 Si 1.8816273 -0.0000000 0.0000000 -0.0000000 1.8816273 0.0000000 0.0000000 -0.0000000 1.8816273 2 Si 1.7730144 -0.0000000 0.0000000 -0.0000000 1.8752682 0.0709933 0.0000000 -0.0709933 1.8752682 3 Si 1.8752682 -0.0000000 -0.0709933 -0.0000000 1.7730144 0.0000000 0.0709933 -0.0000000 1.8752682 4 Si 1.8752682 -0.0000000 0.0709933 -0.0000000 1.7730144 0.0000000 -0.0709933 -0.0000000 1.8752682 5 Si 1.8752682 -0.0709933 0.0000000 0.0709933 1.8752682 0.0000000 0.0000000 -0.0000000 1.7730144 6 Si 1.8752682 0.0709933 0.0000000 -0.0709933 1.8752682 0.0000000 0.0000000 -0.0000000 1.7730144 7 Si 1.7730144 -0.0000000 0.0000000 -0.0000000 1.8752682 -0.0709933 0.0000000 0.0709933 1.8752682 8 Si 1.8816273 -0.0000000 0.0000000 -0.0000000 1.8816273 0.0000000 0.0000000 -0.0000000 1.8816273 9 As -3.5045973 -0.5757265 -0.5031341 -0.5441889 -3.5363012 -0.3766141 -0.5910488 -0.4847045 -3.2371935 10 As -3.5363012 0.5441889 -0.3766141 0.5757265 -3.5045973 0.5031341 -0.4847045 0.5910488 -3.2371935 11 As -3.5045973 0.5031341 -0.5757265 0.5910488 -3.2371935 0.4847045 -0.5441889 0.3766141 -3.5363012 12 As -3.5045973 -0.5031341 -0.5757265 -0.5910488 -3.2371935 -0.4847045 -0.5441889 -0.3766141 -3.5363012 13 As -3.2371935 0.4847045 0.5910488 0.3766141 -3.5363012 -0.5441889 0.5031341 -0.5757265 -3.5045973 14 As -3.2371935 0.4847045 -0.5910488 0.3766141 -3.5363012 0.5441889 -0.5031341 0.5757265 -3.5045973 15 As -3.5363012 0.3766141 0.5441889 0.4847045 -3.2371935 -0.5910488 0.5757265 -0.5031341 -3.5045973 16 As -3.5363012 -0.3766141 -0.5441889 -0.4847045 -3.2371935 -0.5910488 -0.5757265 -0.5031341 -3.5045973 17 As -3.5363012 -0.3766141 0.5441889 -0.4847045 -3.2371935 0.5910488 0.5757265 0.5031341 -3.5045973 18 As -3.3671840 -0.4497761 -0.4046725 -0.4046725 -3.3671840 -0.4497761 -0.4497761 -0.4046725 -3.3671840 19 As -3.5045973 0.5757265 0.5031341 0.5441889 -3.5363012 -0.3766141 0.5910488 -0.4847045 -3.2371935 20 As -3.5363012 -0.5441889 0.3766141 -0.5757265 -3.5045973 0.5031341 0.4847045 0.5910488 -3.2371935 21 As -3.2371935 -0.5910488 0.4847045 -0.5031341 -3.5045973 0.5757265 0.3766141 0.5441889 -3.5363012 22 As -3.5045973 0.5757265 -0.5031341 0.5441889 -3.5363012 0.3766141 -0.5910488 0.4847045 -3.2371935 23 As -3.2371935 0.5910488 -0.4847045 0.5031341 -3.5045973 0.5757265 -0.3766141 0.5441889 -3.5363012 24 As -3.2371935 0.5910488 0.4847045 0.5031341 -3.5045973 -0.5757265 0.3766141 -0.5441889 -3.5363012 25 As -3.5045973 -0.5757265 0.5031341 -0.5441889 -3.5363012 0.3766141 0.5910488 0.4847045 -3.2371935 26 As -3.2371935 -0.4847045 0.5910488 -0.3766141 -3.5363012 0.5441889 0.5031341 0.5757265 -3.5045973 27 As -3.2371935 -0.4847045 -0.5910488 -0.3766141 -3.5363012 -0.5441889 -0.5031341 -0.5757265 -3.5045973 28 As -3.5045973 -0.5031341 0.5757265 -0.5910488 -3.2371935 0.4847045 0.5441889 0.3766141 -3.5363012 29 As -3.5045973 0.5031341 0.5757265 0.5910488 -3.2371935 -0.4847045 0.5441889 -0.3766141 -3.5363012 30 As -3.5363012 -0.5441889 -0.3766141 -0.5757265 -3.5045973 -0.5031341 -0.4847045 -0.5910488 -3.2371935 31 As -3.5363012 0.5441889 0.3766141 0.5757265 -3.5045973 -0.5031341 0.4847045 -0.5910488 -3.2371935 32 As -3.5363012 0.3766141 -0.5441889 0.4847045 -3.2371935 0.5910488 -0.5757265 0.5031341 -3.5045973 33 As -3.3671840 0.4046725 -0.4497761 0.4497761 -3.3671840 0.4046725 -0.4046725 0.4497761 -3.3671840 34 As -3.3671840 -0.4046725 0.4497761 -0.4497761 -3.3671840 0.4046725 0.4046725 0.4497761 -3.3671840 35 As -3.3671840 0.4046725 0.4497761 0.4497761 -3.3671840 -0.4046725 0.4046725 -0.4497761 -3.3671840 36 As -3.3671840 -0.4497761 0.4046725 -0.4046725 -3.3671840 0.4497761 0.4497761 0.4046725 -3.3671840 37 As -3.3671840 0.4497761 0.4046725 0.4046725 -3.3671840 -0.4497761 0.4497761 -0.4046725 -3.3671840 38 As -3.3671840 0.4497761 -0.4046725 0.4046725 -3.3671840 0.4497761 -0.4497761 0.4046725 -3.3671840 39 As -3.3671840 -0.4046725 -0.4497761 -0.4497761 -3.3671840 -0.4046725 -0.4046725 -0.4497761 -3.3671840 40 As -3.2371935 -0.5910488 -0.4847045 -0.5031341 -3.5045973 -0.5757265 -0.3766141 -0.5441889 -3.5363012 41 Ba 2.8962658 0.0891814 0.6342843 0.6342843 2.8962658 0.0891814 0.0891814 0.6342843 2.8962658 42 Ba 2.8962658 -0.6342843 0.0891814 -0.0891814 2.8962658 -0.6342843 0.6342843 -0.0891814 2.8962658 43 Ba 2.8962658 -0.6342843 -0.0891814 -0.0891814 2.8962658 0.6342843 -0.6342843 0.0891814 2.8962658 44 Ba 2.8962658 0.6342843 -0.0891814 0.0891814 2.8962658 -0.6342843 -0.6342843 -0.0891814 2.8962658 45 Ba 2.8962658 -0.0891814 -0.6342843 -0.6342843 2.8962658 0.0891814 -0.0891814 0.6342843 2.8962658 46 Ba 2.8962658 0.0891814 -0.6342843 0.6342843 2.8962658 -0.0891814 -0.0891814 -0.6342843 2.8962658 47 Ba 2.8962658 -0.0891814 0.6342843 -0.6342843 2.8962658 -0.0891814 0.0891814 -0.6342843 2.8962658 48 Ba 2.8962658 0.6342843 0.0891814 0.0891814 2.8962658 0.6342843 0.6342843 0.0891814 2.8962658 49 Ba 3.0294162 -0.6072703 0.6047116 -0.1306201 2.8370364 -0.2432525 0.0160579 -0.5241911 3.0312631 50 Ba 3.0294162 0.6072703 -0.6047116 0.1306201 2.8370364 -0.2432525 -0.0160579 -0.5241911 3.0312631 51 Ba 2.8370364 -0.2432525 -0.1306201 -0.5241911 3.0312631 0.0160579 -0.6072703 0.6047116 3.0294162 52 Ba 2.8370364 0.2432525 -0.1306201 0.5241911 3.0312631 -0.0160579 -0.6072703 -0.6047116 3.0294162 53 Ba 3.0312631 0.0160579 -0.5241911 0.6047116 3.0294162 -0.6072703 -0.2432525 -0.1306201 2.8370364 54 Ba 3.0312631 0.0160579 0.5241911 0.6047116 3.0294162 0.6072703 0.2432525 0.1306201 2.8370364 55 Ba 3.0294162 0.6047116 0.6072703 0.0160579 3.0312631 0.5241911 0.1306201 0.2432525 2.8370364 56 Ba 3.0294162 -0.6047116 -0.6072703 -0.0160579 3.0312631 0.5241911 -0.1306201 0.2432525 2.8370364 57 Ba 3.0294162 -0.6047116 0.6072703 -0.0160579 3.0312631 -0.5241911 0.1306201 -0.2432525 2.8370364 58 Ba 3.0312631 0.5241911 -0.0160579 0.2432525 2.8370364 -0.1306201 -0.6047116 -0.6072703 3.0294162 59 Ba 2.8370364 0.1306201 -0.2432525 0.6072703 3.0294162 -0.6047116 -0.5241911 -0.0160579 3.0312631 60 Ba 2.8370364 -0.1306201 0.2432525 -0.6072703 3.0294162 -0.6047116 0.5241911 -0.0160579 3.0312631 61 Ba 3.0312631 0.5241911 0.0160579 0.2432525 2.8370364 0.1306201 0.6047116 0.6072703 3.0294162 62 Ba 2.8370364 0.1306201 0.2432525 0.6072703 3.0294162 0.6047116 0.5241911 0.0160579 3.0312631 63 Ba 3.0312631 -0.5241911 -0.0160579 -0.2432525 2.8370364 0.1306201 -0.6047116 0.6072703 3.0294162 64 Ba 3.0312631 -0.5241911 0.0160579 -0.2432525 2.8370364 -0.1306201 0.6047116 -0.6072703 3.0294162 65 Ba 2.8370364 -0.1306201 -0.2432525 -0.6072703 3.0294162 0.6047116 -0.5241911 0.0160579 3.0312631 66 Ba 3.0312631 -0.0160579 -0.5241911 -0.6047116 3.0294162 0.6072703 -0.2432525 0.1306201 2.8370364 67 Ba 3.0312631 -0.0160579 0.5241911 -0.6047116 3.0294162 -0.6072703 0.2432525 -0.1306201 2.8370364 68 Ba 2.8370364 0.2432525 0.1306201 0.5241911 3.0312631 0.0160579 0.6072703 0.6047116 3.0294162 69 Ba 2.8370364 -0.2432525 0.1306201 -0.5241911 3.0312631 -0.0160579 0.6072703 -0.6047116 3.0294162 70 Ba 3.0294162 -0.6072703 -0.6047116 -0.1306201 2.8370364 0.2432525 -0.0160579 0.5241911 3.0312631 71 Ba 3.0294162 0.6072703 0.6047116 0.1306201 2.8370364 0.2432525 0.0160579 0.5241911 3.0312631 72 Ba 3.0294162 0.6047116 -0.6072703 0.0160579 3.0312631 -0.5241911 -0.1306201 -0.2432525 2.8370364 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyz) 0.00000000 (yxz) 0.00000000 (yzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.31, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.028 ( -0.000 -0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.028 ( -0.000 -0.000 0.000) 0.000 1.048 ( -0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.338 ( -0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( -0.000 -0.000 0.000) 0.000 1.345 ( -0.000 -0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.599 ( -0.000 -0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.656 ( -0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.713 ( -0.000 0.000 0.000) 0.000 1.713 ( -0.000 -0.000 0.000) 0.000 1.713 ( -0.000 0.000 0.000) 0.000 1.738 ( -0.000 -0.000 0.000) 0.000 1.738 ( -0.000 -0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.773 ( -0.000 0.000 0.000) 0.000 1.773 ( 0.000 -0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.806 ( -0.000 -0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 -0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.902 ( -0.000 -0.000 0.000) 0.000 1.902 ( -0.000 0.000 0.000) 0.000 1.908 ( 0.000 -0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.925 ( -0.000 -0.000 0.000) 0.000 1.925 ( 0.000 -0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.928 ( -0.000 -0.000 0.000) 0.000 1.928 ( -0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.037 ( -0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 -0.000 0.000) 0.000 2.113 ( -0.000 -0.000 0.000) 0.000 2.113 ( -0.000 -0.000 0.000) 0.000 2.130 ( 0.000 -0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.168 ( -0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.407 ( -0.000 -0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.407 ( -0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.477 ( -0.000 -0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 -0.000 0.000) 0.000 2.526 ( -0.000 -0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.538 ( -0.000 -0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.612 ( -0.000 -0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.721 ( -0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.734 ( -0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.760 ( -0.000 -0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.781 ( -0.000 -0.000 0.000) 0.000 2.781 ( 0.000 -0.000 0.000) 0.000 2.781 ( -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 2.892 ( 0.000 0.000 0.000) 0.000 2.892 ( -0.000 0.000 0.000) 0.000 2.924 ( -0.000 0.000 0.000) 0.000 2.924 ( -0.000 -0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.007 ( -0.000 -0.000 0.000) 0.000 3.007 ( -0.000 -0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( -0.000 -0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.090 ( -0.000 -0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.191 ( -0.000 -0.000 0.000) 0.000 3.191 ( -0.000 -0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.293 ( -0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.370 ( -0.000 -0.000 0.000) 0.000 3.370 ( 0.000 -0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 -0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.451 ( -0.000 -0.000 0.000) 0.000 3.451 ( -0.000 0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( -0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.641 ( -0.000 -0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.701 ( -0.000 -0.000 0.000) 0.000 3.701 ( -0.000 -0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.209 ( -0.000 0.000 0.000) 0.000 4.209 ( -0.000 -0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 -0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.378 ( -0.000 0.000 0.000) 0.000 4.378 ( 0.000 0.000 0.000) 0.000 4.378 ( -0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.399 ( -0.000 0.000 0.000) 0.000 4.399 ( 0.000 -0.000 0.000) 0.000 4.403 ( -0.000 -0.000 0.000) 0.000 4.403 ( -0.000 0.000 0.000) 0.000 4.403 ( -0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.453 ( -0.000 -0.000 0.000) 0.000 4.453 ( 0.000 -0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 5.904 ( -0.000 -0.000 0.000) 0.000 5.904 ( -0.000 -0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 5.940 ( -0.000 -0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 9.787 ( -0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 9.814 ( -0.000 -0.000 0.000) 0.000 9.814 ( 0.000 0.000 0.000) 0.000 9.814 ( -0.000 0.000 0.000) 0.000 9.874 ( 0.000 0.000 0.000) 0.000 9.874 ( 0.000 0.000 0.000) 0.000 9.874 ( 0.000 -0.000 0.000) 0.000 9.965 ( 0.000 0.000 0.000) 0.000 9.965 ( 0.000 0.000 0.000) 0.000 9.965 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 10.007 ( 0.000 0.000 0.000) 0.000 10.007 ( 0.000 0.000 0.000) 0.000 10.094 ( 0.000 0.000 0.000) 0.000 10.094 ( 0.000 0.000 0.000) 0.000 10.094 ( -0.000 -0.000 0.000) 0.000 10.127 ( 0.000 0.000 0.000) 0.000 10.249 ( -0.000 -0.000 0.000) 0.000 10.249 ( 0.000 0.000 0.000) 0.000 10.249 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 17.894 0.000 0.000) 17.894 0.345 ( 17.894 0.000 0.000) 17.894 0.748 ( 38.629 0.000 0.000) 38.629 0.924 ( -10.702 0.000 0.000) 10.702 0.924 ( -10.702 0.000 0.000) 10.702 1.101 ( 5.141 0.000 0.000) 5.141 1.101 ( 5.141 0.000 0.000) 5.141 1.181 ( 12.145 0.000 0.000) 12.145 1.193 ( 15.090 0.000 0.000) 15.090 1.343 ( 4.735 0.000 0.000) 4.735 1.343 ( 4.735 0.000 0.000) 4.735 1.382 ( 4.597 0.000 0.000) 4.597 1.390 ( 4.497 0.000 0.000) 4.497 1.433 ( 2.015 0.000 0.000) 2.015 1.433 ( 2.015 0.000 0.000) 2.015 1.545 ( -2.352 0.000 0.000) 2.352 1.545 ( -2.352 0.000 0.000) 2.352 1.587 ( -5.421 0.000 0.000) 5.421 1.609 ( -6.451 0.000 0.000) 6.451 1.631 ( -1.937 0.000 0.000) 1.937 1.652 ( -2.204 0.000 0.000) 2.204 1.652 ( -2.204 0.000 0.000) 2.204 1.705 ( 0.422 0.000 0.000) 0.422 1.709 ( 2.515 0.000 0.000) 2.515 1.709 ( 2.515 0.000 0.000) 2.515 1.765 ( -1.960 0.000 0.000) 1.960 1.765 ( -1.960 0.000 0.000) 1.960 1.771 ( 1.420 0.000 0.000) 1.420 1.791 ( -4.984 0.000 0.000) 4.984 1.804 ( 1.202 0.000 0.000) 1.202 1.818 ( -2.669 0.000 0.000) 2.669 1.818 ( -2.669 0.000 0.000) 2.669 1.843 ( -1.072 0.000 0.000) 1.072 1.858 ( -0.155 0.000 0.000) 0.155 1.858 ( -0.155 0.000 0.000) 0.155 1.866 ( -2.057 0.000 0.000) 2.057 1.890 ( -2.118 0.000 0.000) 2.118 1.901 ( 1.185 0.000 0.000) 1.185 1.908 ( 0.170 0.000 0.000) 0.170 1.921 ( 3.742 0.000 0.000) 3.742 1.929 ( 0.693 0.000 0.000) 0.693 1.929 ( 0.693 0.000 0.000) 0.693 1.938 ( -0.319 0.000 0.000) 0.319 1.938 ( -0.319 0.000 0.000) 0.319 1.945 ( -3.633 0.000 0.000) 3.633 1.954 ( 0.597 0.000 0.000) 0.597 1.967 ( -4.576 0.000 0.000) 4.576 1.978 ( -1.823 0.000 0.000) 1.823 1.978 ( -1.823 0.000 0.000) 1.823 2.000 ( -1.058 0.000 0.000) 1.058 2.033 ( 0.947 0.000 0.000) 0.947 2.033 ( 0.947 0.000 0.000) 0.947 2.036 ( -0.923 0.000 0.000) 0.923 2.044 ( -1.337 0.000 0.000) 1.337 2.088 ( -1.483 0.000 0.000) 1.483 2.088 ( -1.483 0.000 0.000) 1.483 2.090 ( -21.073 0.000 0.000) 21.073 2.108 ( -1.108 0.000 0.000) 1.108 2.110 ( -0.558 0.000 0.000) 0.558 2.110 ( -0.558 0.000 0.000) 0.558 2.122 ( -4.407 0.000 0.000) 4.407 2.136 ( -2.157 0.000 0.000) 2.157 2.185 ( -3.131 0.000 0.000) 3.131 2.191 ( -2.053 0.000 0.000) 2.053 2.210 ( -1.103 0.000 0.000) 1.103 2.210 ( -1.103 0.000 0.000) 1.103 2.283 ( 4.709 0.000 0.000) 4.709 2.318 ( 6.066 0.000 0.000) 6.066 2.319 ( 4.948 0.000 0.000) 4.948 2.319 ( 4.948 0.000 0.000) 4.948 2.369 ( 6.882 0.000 0.000) 6.882 2.390 ( 6.270 0.000 0.000) 6.270 2.410 ( 0.217 0.000 0.000) 0.217 2.410 ( 0.217 0.000 0.000) 0.217 2.473 ( -0.419 0.000 0.000) 0.419 2.473 ( -0.419 0.000 0.000) 0.419 2.477 ( -0.395 0.000 0.000) 0.395 2.511 ( -1.698 0.000 0.000) 1.698 2.518 ( -2.026 0.000 0.000) 2.026 2.518 ( -2.026 0.000 0.000) 2.026 2.534 ( -1.250 0.000 0.000) 1.250 2.555 ( -3.574 0.000 0.000) 3.574 2.579 ( -0.853 0.000 0.000) 0.853 2.623 ( 2.219 0.000 0.000) 2.219 2.625 ( 1.419 0.000 0.000) 1.419 2.625 ( 1.419 0.000 0.000) 1.419 2.675 ( -4.381 0.000 0.000) 4.381 2.711 ( -0.059 0.000 0.000) 0.059 2.731 ( 0.917 0.000 0.000) 0.917 2.733 ( 0.483 0.000 0.000) 0.483 2.741 ( -0.420 0.000 0.000) 0.420 2.741 ( -0.420 0.000 0.000) 0.420 2.769 ( -0.934 0.000 0.000) 0.934 2.774 ( -0.352 0.000 0.000) 0.352 2.778 ( 1.542 0.000 0.000) 1.542 2.778 ( 1.542 0.000 0.000) 1.542 2.806 ( 2.514 0.000 0.000) 2.514 2.806 ( 2.514 0.000 0.000) 2.514 2.828 ( -0.612 0.000 0.000) 0.612 2.853 ( 1.529 0.000 0.000) 1.529 2.899 ( -0.742 0.000 0.000) 0.742 2.906 ( -1.286 0.000 0.000) 1.286 2.906 ( -1.286 0.000 0.000) 1.286 2.910 ( 1.666 0.000 0.000) 1.666 2.952 ( 0.453 0.000 0.000) 0.453 2.978 ( -1.693 0.000 0.000) 1.693 2.978 ( -1.693 0.000 0.000) 1.693 2.984 ( 1.871 0.000 0.000) 1.871 2.990 ( -1.919 0.000 0.000) 1.919 3.026 ( 0.950 0.000 0.000) 0.950 3.029 ( -0.796 0.000 0.000) 0.796 3.030 ( -0.701 0.000 0.000) 0.701 3.030 ( -0.701 0.000 0.000) 0.701 3.069 ( -1.331 0.000 0.000) 1.331 3.069 ( -1.331 0.000 0.000) 1.331 3.084 ( -1.055 0.000 0.000) 1.055 3.145 ( -3.062 0.000 0.000) 3.062 3.186 ( -0.459 0.000 0.000) 0.459 3.186 ( -0.459 0.000 0.000) 0.459 3.205 ( -1.198 0.000 0.000) 1.198 3.293 ( -0.027 0.000 0.000) 0.027 3.293 ( -0.027 0.000 0.000) 0.027 3.310 ( 1.172 0.000 0.000) 1.172 3.310 ( 1.172 0.000 0.000) 1.172 3.337 ( 3.415 0.000 0.000) 3.415 3.368 ( -0.322 0.000 0.000) 0.322 3.368 ( -0.322 0.000 0.000) 0.322 3.385 ( 1.303 0.000 0.000) 1.303 3.399 ( 0.291 0.000 0.000) 0.291 3.399 ( 0.291 0.000 0.000) 0.291 3.413 ( 1.852 0.000 0.000) 1.852 3.418 ( -0.655 0.000 0.000) 0.655 3.437 ( 1.413 0.000 0.000) 1.413 3.437 ( 1.413 0.000 0.000) 1.413 3.448 ( -0.940 0.000 0.000) 0.940 3.476 ( 1.982 0.000 0.000) 1.982 3.476 ( 1.982 0.000 0.000) 1.982 3.484 ( -1.069 0.000 0.000) 1.069 3.489 ( -0.484 0.000 0.000) 0.484 3.489 ( -0.484 0.000 0.000) 0.484 3.527 ( -1.065 0.000 0.000) 1.065 3.570 ( 0.157 0.000 0.000) 0.157 3.573 ( 0.387 0.000 0.000) 0.387 3.590 ( -1.503 0.000 0.000) 1.503 3.592 ( -0.587 0.000 0.000) 0.587 3.616 ( -0.759 0.000 0.000) 0.759 3.620 ( 0.466 0.000 0.000) 0.466 3.634 ( -1.597 0.000 0.000) 1.597 3.634 ( -1.597 0.000 0.000) 1.597 3.635 ( -0.526 0.000 0.000) 0.526 3.637 ( -1.228 0.000 0.000) 1.228 3.654 ( 1.286 0.000 0.000) 1.286 3.676 ( -3.357 0.000 0.000) 3.357 3.676 ( -3.357 0.000 0.000) 3.357 3.692 ( -0.894 0.000 0.000) 0.894 3.709 ( 0.683 0.000 0.000) 0.683 3.767 ( -1.102 0.000 0.000) 1.102 3.800 ( -3.383 0.000 0.000) 3.383 4.003 ( 12.139 0.000 0.000) 12.139 4.225 ( 1.450 0.000 0.000) 1.450 4.228 ( 1.486 0.000 0.000) 1.486 4.228 ( 1.486 0.000 0.000) 1.486 4.258 ( 0.150 0.000 0.000) 0.150 4.276 ( 1.481 0.000 0.000) 1.481 4.276 ( 1.481 0.000 0.000) 1.481 4.298 ( -1.705 0.000 0.000) 1.705 4.343 ( -0.617 0.000 0.000) 0.617 4.343 ( -0.617 0.000 0.000) 0.617 4.348 ( -0.051 0.000 0.000) 0.051 4.349 ( -0.245 0.000 0.000) 0.245 4.372 ( -0.472 0.000 0.000) 0.472 4.380 ( 0.699 0.000 0.000) 0.699 4.381 ( 0.336 0.000 0.000) 0.336 4.381 ( 0.336 0.000 0.000) 0.336 4.397 ( 0.056 0.000 0.000) 0.056 4.397 ( 0.056 0.000 0.000) 0.056 4.407 ( 0.142 0.000 0.000) 0.142 4.407 ( 0.142 0.000 0.000) 0.142 4.424 ( 2.085 0.000 0.000) 2.085 4.435 ( 0.268 0.000 0.000) 0.268 4.446 ( -0.749 0.000 0.000) 0.749 4.446 ( -0.749 0.000 0.000) 0.749 4.464 ( 0.723 0.000 0.000) 0.723 4.533 ( -6.079 0.000 0.000) 6.079 5.874 ( 1.637 0.000 0.000) 1.637 5.903 ( -0.048 0.000 0.000) 0.048 5.906 ( 0.305 0.000 0.000) 0.305 5.935 ( -0.528 0.000 0.000) 0.528 5.941 ( 0.123 0.000 0.000) 0.123 5.941 ( 0.123 0.000 0.000) 0.123 5.961 ( 0.102 0.000 0.000) 0.102 5.971 ( -0.265 0.000 0.000) 0.265 9.800 ( 1.232 0.000 0.000) 1.232 9.800 ( 1.232 0.000 0.000) 1.232 9.825 ( 1.011 0.000 0.000) 1.011 9.826 ( 1.143 0.000 0.000) 1.143 9.826 ( 1.143 0.000 0.000) 1.143 9.831 ( 0.753 0.000 0.000) 0.753 9.870 ( -0.482 0.000 0.000) 0.482 9.870 ( -0.482 0.000 0.000) 0.482 9.937 ( -0.760 0.000 0.000) 0.760 9.949 ( -1.316 0.000 0.000) 1.316 9.959 ( -0.343 0.000 0.000) 0.343 9.959 ( -0.343 0.000 0.000) 0.343 9.979 ( -0.819 0.000 0.000) 0.819 9.979 ( -0.819 0.000 0.000) 0.819 9.995 ( 0.633 0.000 0.000) 0.633 10.010 ( 0.101 0.000 0.000) 0.101 10.026 ( 1.807 0.000 0.000) 1.807 10.107 ( 1.470 0.000 0.000) 1.470 10.107 ( 1.470 0.000 0.000) 1.470 10.110 ( -1.719 0.000 0.000) 1.719 10.218 ( 0.323 0.000 0.000) 0.323 10.225 ( -2.365 0.000 0.000) 2.365 10.225 ( -2.365 0.000 0.000) 2.365 10.242 ( -0.663 0.000 0.000) 0.663 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 0.000 0.000) 0.000 0.658 ( 0.000 0.000 0.000) 0.000 0.673 ( -0.000 0.000 0.000) 0.000 0.673 ( -0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.387 ( -7.596 0.000 0.000) 7.596 1.387 ( 7.596 0.000 0.000) 7.596 1.429 ( -6.753 0.000 0.000) 6.753 1.429 ( 6.753 0.000 0.000) 6.753 1.459 ( -8.639 0.000 0.000) 8.639 1.459 ( 8.639 0.000 0.000) 8.639 1.492 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.538 ( -8.926 0.000 0.000) 8.926 1.538 ( 8.926 0.000 0.000) 8.926 1.605 ( -6.768 0.000 0.000) 6.768 1.605 ( 6.768 0.000 0.000) 6.768 1.663 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.670 ( -0.000 0.000 0.000) 0.000 1.670 ( -0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.772 ( -2.234 0.000 0.000) 2.234 1.772 ( 2.234 0.000 0.000) 2.234 1.798 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.837 ( -5.265 0.000 0.000) 5.265 1.837 ( 5.265 0.000 0.000) 5.265 1.854 ( -0.833 0.000 0.000) 0.833 1.854 ( 0.833 0.000 0.000) 0.833 1.889 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.893 ( -0.000 0.000 0.000) 0.000 1.893 ( -0.000 0.000 0.000) 0.000 1.898 ( -2.566 0.000 0.000) 2.566 1.898 ( 2.566 0.000 0.000) 2.566 1.927 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.946 ( -0.184 0.000 0.000) 0.184 1.946 ( 0.184 0.000 0.000) 0.184 1.960 ( -1.532 0.000 0.000) 1.532 1.960 ( 1.532 0.000 0.000) 1.532 1.965 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.006 ( -0.596 0.000 0.000) 0.596 2.006 ( 0.596 0.000 0.000) 0.596 2.045 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.064 ( -0.730 0.000 0.000) 0.730 2.064 ( 0.730 0.000 0.000) 0.730 2.078 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.126 ( -2.352 0.000 0.000) 2.352 2.126 ( 2.352 0.000 0.000) 2.352 2.129 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.142 ( -2.761 0.000 0.000) 2.761 2.142 ( 2.761 0.000 0.000) 2.761 2.177 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.387 ( -3.845 0.000 0.000) 3.845 2.387 ( 3.845 0.000 0.000) 3.845 2.399 ( -0.000 0.000 0.000) 0.000 2.399 ( -0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.433 ( -1.711 0.000 0.000) 1.711 2.433 ( 1.711 0.000 0.000) 1.711 2.472 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.477 ( -0.000 0.000 0.000) 0.000 2.477 ( -0.000 0.000 0.000) 0.000 2.479 ( -2.077 0.000 0.000) 2.077 2.479 ( 2.077 0.000 0.000) 2.077 2.524 ( -0.596 0.000 0.000) 0.596 2.524 ( 0.596 0.000 0.000) 0.596 2.579 ( -4.156 0.000 0.000) 4.156 2.579 ( 4.156 0.000 0.000) 4.156 2.650 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.678 ( -2.606 0.000 0.000) 2.606 2.678 ( 2.606 0.000 0.000) 2.606 2.724 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.747 ( -0.558 0.000 0.000) 0.558 2.747 ( 0.558 0.000 0.000) 0.558 2.768 ( -0.353 0.000 0.000) 0.353 2.768 ( 0.353 0.000 0.000) 0.353 2.798 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.822 ( -1.922 0.000 0.000) 1.922 2.822 ( 1.922 0.000 0.000) 1.922 2.845 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.879 ( -0.000 0.000 0.000) 0.000 2.879 ( -0.000 0.000 0.000) 0.000 2.912 ( -1.175 0.000 0.000) 1.175 2.912 ( 1.175 0.000 0.000) 1.175 2.977 ( -0.647 0.000 0.000) 0.647 2.977 ( 0.647 0.000 0.000) 0.647 2.985 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.989 ( -0.000 0.000 0.000) 0.000 2.989 ( -0.000 0.000 0.000) 0.000 3.018 ( -0.866 0.000 0.000) 0.866 3.018 ( 0.866 0.000 0.000) 0.866 3.051 ( -2.076 0.000 0.000) 2.076 3.051 ( 2.076 0.000 0.000) 2.076 3.063 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.137 ( -3.349 0.000 0.000) 3.349 3.137 ( 3.349 0.000 0.000) 3.349 3.179 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.393 ( -2.102 0.000 0.000) 2.102 3.393 ( 2.102 0.000 0.000) 2.102 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.415 ( -1.956 0.000 0.000) 1.956 3.415 ( 1.956 0.000 0.000) 1.956 3.456 ( -2.162 0.000 0.000) 2.162 3.456 ( 2.162 0.000 0.000) 2.162 3.458 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.545 ( -2.497 0.000 0.000) 2.497 3.545 ( 2.497 0.000 0.000) 2.497 3.576 ( -0.099 0.000 0.000) 0.099 3.576 ( 0.099 0.000 0.000) 0.099 3.578 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.599 ( -0.771 0.000 0.000) 0.771 3.599 ( 0.771 0.000 0.000) 0.771 3.632 ( -0.061 0.000 0.000) 0.061 3.632 ( 0.061 0.000 0.000) 0.061 3.647 ( -1.981 0.000 0.000) 1.981 3.647 ( 1.981 0.000 0.000) 1.981 3.655 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.711 ( -2.177 0.000 0.000) 2.177 3.711 ( 2.177 0.000 0.000) 2.177 3.746 ( -0.045 0.000 0.000) 0.045 3.746 ( 0.045 0.000 0.000) 0.045 4.214 ( -8.554 0.000 0.000) 8.554 4.214 ( 8.554 0.000 0.000) 8.554 4.248 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.252 ( -1.038 0.000 0.000) 1.038 4.252 ( 1.038 0.000 0.000) 1.038 4.287 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.349 ( -0.073 0.000 0.000) 0.073 4.349 ( 0.073 0.000 0.000) 0.073 4.372 ( -1.015 0.000 0.000) 1.015 4.372 ( 1.015 0.000 0.000) 1.015 4.392 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.439 ( -0.581 0.000 0.000) 0.581 4.439 ( 0.581 0.000 0.000) 0.581 4.467 ( -0.299 0.000 0.000) 0.299 4.467 ( 0.299 0.000 0.000) 0.299 5.899 ( -0.620 0.000 0.000) 0.620 5.899 ( 0.620 0.000 0.000) 0.620 5.919 ( -1.057 0.000 0.000) 1.057 5.919 ( 1.057 0.000 0.000) 1.057 5.943 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 5.965 ( -0.284 0.000 0.000) 0.284 5.965 ( 0.284 0.000 0.000) 0.284 9.817 ( 0.000 0.000 0.000) 0.000 9.817 ( 0.000 0.000 0.000) 0.000 9.840 ( -0.201 0.000 0.000) 0.201 9.840 ( 0.201 0.000 0.000) 0.201 9.844 ( 0.000 0.000 0.000) 0.000 9.844 ( 0.000 0.000 0.000) 0.000 9.858 ( 0.000 0.000 0.000) 0.000 9.858 ( 0.000 0.000 0.000) 0.000 9.930 ( -0.349 0.000 0.000) 0.349 9.930 ( 0.349 0.000 0.000) 0.349 9.960 ( -0.000 0.000 0.000) 0.000 9.960 ( -0.000 0.000 0.000) 0.000 9.964 ( 0.000 0.000 0.000) 0.000 9.964 ( 0.000 0.000 0.000) 0.000 10.006 ( -0.467 0.000 0.000) 0.467 10.006 ( 0.467 0.000 0.000) 0.467 10.068 ( -2.454 0.000 0.000) 2.454 10.068 ( 2.454 0.000 0.000) 2.454 10.135 ( 0.000 0.000 0.000) 0.000 10.135 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.228 ( -0.715 0.000 0.000) 0.715 10.228 ( 0.715 0.000 0.000) 0.715 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 12.750 12.750 0.000) 18.031 0.645 ( 16.386 16.386 0.000) 23.174 0.948 ( 20.208 20.208 0.000) 28.579 0.980 ( 1.930 1.930 0.000) 2.729 1.004 ( -1.732 -1.732 0.000) 2.449 1.095 ( 2.364 2.364 0.000) 3.343 1.104 ( 3.814 3.814 0.000) 5.394 1.172 ( 5.960 5.960 0.000) 8.428 1.294 ( 9.959 9.959 0.000) 14.084 1.325 ( -3.378 -3.378 0.000) 4.778 1.363 ( 0.891 0.891 0.000) 1.261 1.391 ( 5.531 5.531 0.000) 7.821 1.449 ( 1.033 1.033 0.000) 1.461 1.454 ( 4.269 4.269 0.000) 6.038 1.498 ( 1.819 1.819 0.000) 2.572 1.517 ( 2.510 2.510 0.000) 3.550 1.550 ( -0.557 -0.557 0.000) 0.788 1.590 ( -1.748 -1.748 0.000) 2.472 1.593 ( 1.482 1.482 0.000) 2.096 1.653 ( -0.953 -0.953 0.000) 1.348 1.662 ( -1.476 -1.476 0.000) 2.087 1.666 ( 0.372 0.372 0.000) 0.526 1.685 ( -3.229 -3.229 0.000) 4.566 1.704 ( -0.928 -0.928 0.000) 1.312 1.704 ( -2.398 -2.398 0.000) 3.392 1.719 ( 0.163 0.163 0.000) 0.230 1.728 ( -0.798 -0.798 0.000) 1.129 1.756 ( 0.493 0.493 0.000) 0.697 1.784 ( -2.051 -2.051 0.000) 2.901 1.796 ( 0.215 0.215 0.000) 0.304 1.811 ( -0.996 -0.996 0.000) 1.408 1.823 ( -1.602 -1.602 0.000) 2.265 1.841 ( -0.747 -0.747 0.000) 1.057 1.841 ( -2.158 -2.158 0.000) 3.052 1.846 ( -2.456 -2.456 0.000) 3.474 1.866 ( -0.651 -0.651 0.000) 0.921 1.880 ( 0.174 0.174 0.000) 0.247 1.892 ( -0.313 -0.313 0.000) 0.442 1.896 ( 0.231 0.231 0.000) 0.327 1.903 ( -1.051 -1.051 0.000) 1.486 1.910 ( -1.187 -1.187 0.000) 1.679 1.911 ( -2.902 -2.902 0.000) 4.104 1.936 ( -1.222 -1.222 0.000) 1.728 1.940 ( 1.123 1.123 0.000) 1.589 1.951 ( -1.537 -1.537 0.000) 2.173 1.953 ( -1.547 -1.547 0.000) 2.187 1.973 ( -1.242 -1.242 0.000) 1.756 1.978 ( 1.000 1.000 0.000) 1.414 1.984 ( -0.423 -0.423 0.000) 0.599 1.995 ( -2.458 -2.458 0.000) 3.476 2.003 ( 0.191 0.191 0.000) 0.270 2.017 ( 0.409 0.409 0.000) 0.579 2.042 ( -0.671 -0.671 0.000) 0.949 2.049 ( 0.412 0.412 0.000) 0.582 2.062 ( 1.659 1.659 0.000) 2.346 2.064 ( -0.751 -0.751 0.000) 1.062 2.088 ( -4.546 -4.546 0.000) 6.429 2.095 ( -3.192 -3.192 0.000) 4.515 2.110 ( -0.753 -0.753 0.000) 1.064 2.120 ( -3.010 -3.010 0.000) 4.256 2.131 ( -3.353 -3.353 0.000) 4.742 2.133 ( -5.693 -5.693 0.000) 8.052 2.152 ( -0.415 -0.415 0.000) 0.587 2.159 ( 1.039 1.039 0.000) 1.469 2.183 ( 0.478 0.478 0.000) 0.676 2.224 ( 0.585 0.585 0.000) 0.828 2.286 ( 0.472 0.472 0.000) 0.667 2.297 ( -0.327 -0.327 0.000) 0.462 2.312 ( 3.501 3.501 0.000) 4.950 2.341 ( 2.322 2.322 0.000) 3.285 2.367 ( 3.424 3.424 0.000) 4.842 2.394 ( -5.949 -5.949 0.000) 8.414 2.418 ( 0.601 0.601 0.000) 0.850 2.422 ( 3.588 3.588 0.000) 5.074 2.439 ( 4.599 4.599 0.000) 6.504 2.459 ( -0.733 -0.733 0.000) 1.037 2.472 ( -1.354 -1.354 0.000) 1.915 2.499 ( 0.573 0.573 0.000) 0.810 2.522 ( 0.228 0.228 0.000) 0.323 2.531 ( -3.088 -3.088 0.000) 4.367 2.543 ( -0.883 -0.883 0.000) 1.249 2.563 ( 1.134 1.134 0.000) 1.603 2.571 ( -0.153 -0.153 0.000) 0.216 2.586 ( -1.383 -1.383 0.000) 1.956 2.603 ( -0.540 -0.540 0.000) 0.764 2.640 ( 0.151 0.151 0.000) 0.214 2.678 ( -1.572 -1.572 0.000) 2.223 2.690 ( -1.819 -1.819 0.000) 2.573 2.705 ( -2.198 -2.198 0.000) 3.109 2.735 ( -0.975 -0.975 0.000) 1.379 2.743 ( 1.017 1.017 0.000) 1.439 2.744 ( 1.246 1.246 0.000) 1.762 2.745 ( -1.717 -1.717 0.000) 2.428 2.770 ( 0.750 0.750 0.000) 1.060 2.781 ( 0.205 0.205 0.000) 0.290 2.813 ( 1.959 1.959 0.000) 2.770 2.819 ( 0.451 0.451 0.000) 0.638 2.825 ( 1.383 1.383 0.000) 1.956 2.845 ( 0.642 0.642 0.000) 0.907 2.858 ( 0.542 0.542 0.000) 0.767 2.890 ( -0.767 -0.767 0.000) 1.085 2.904 ( -0.166 -0.166 0.000) 0.234 2.921 ( -0.183 -0.183 0.000) 0.258 2.922 ( 0.024 0.024 0.000) 0.034 2.946 ( 0.476 0.476 0.000) 0.673 2.960 ( -1.588 -1.588 0.000) 2.246 2.966 ( 0.181 0.181 0.000) 0.257 2.968 ( 0.066 0.066 0.000) 0.093 2.978 ( -0.421 -0.421 0.000) 0.595 3.006 ( -1.251 -1.251 0.000) 1.770 3.020 ( -0.724 -0.724 0.000) 1.025 3.024 ( -0.964 -0.964 0.000) 1.363 3.038 ( -1.057 -1.057 0.000) 1.494 3.051 ( -0.691 -0.691 0.000) 0.977 3.078 ( -0.598 -0.598 0.000) 0.846 3.081 ( 0.446 0.446 0.000) 0.631 3.114 ( -2.005 -2.005 0.000) 2.835 3.170 ( -0.417 -0.417 0.000) 0.589 3.179 ( -0.604 -0.604 0.000) 0.854 3.224 ( -0.599 -0.599 0.000) 0.847 3.298 ( 0.368 0.368 0.000) 0.521 3.320 ( 0.603 0.603 0.000) 0.852 3.321 ( 1.161 1.161 0.000) 1.641 3.331 ( 1.571 1.571 0.000) 2.221 3.340 ( 1.311 1.311 0.000) 1.854 3.370 ( -0.316 -0.316 0.000) 0.446 3.377 ( 0.525 0.525 0.000) 0.742 3.377 ( -0.221 -0.221 0.000) 0.312 3.384 ( -0.347 -0.347 0.000) 0.491 3.412 ( 0.850 0.850 0.000) 1.202 3.418 ( -0.001 -0.001 0.000) 0.001 3.423 ( 0.325 0.325 0.000) 0.459 3.436 ( 0.004 0.004 0.000) 0.005 3.439 ( 0.725 0.725 0.000) 1.026 3.457 ( 0.178 0.178 0.000) 0.252 3.467 ( 0.260 0.260 0.000) 0.368 3.470 ( -0.843 -0.843 0.000) 1.192 3.476 ( -0.820 -0.820 0.000) 1.159 3.484 ( -0.059 -0.059 0.000) 0.084 3.499 ( 0.401 0.401 0.000) 0.567 3.524 ( -0.286 -0.286 0.000) 0.404 3.572 ( 0.363 0.363 0.000) 0.514 3.580 ( 0.346 0.346 0.000) 0.489 3.588 ( -0.615 -0.615 0.000) 0.870 3.597 ( -1.764 -1.764 0.000) 2.495 3.601 ( -0.691 -0.691 0.000) 0.977 3.602 ( 0.064 0.064 0.000) 0.090 3.618 ( -0.128 -0.128 0.000) 0.181 3.624 ( -0.111 -0.111 0.000) 0.158 3.630 ( -2.051 -2.051 0.000) 2.900 3.633 ( 0.265 0.265 0.000) 0.375 3.647 ( 0.162 0.162 0.000) 0.229 3.660 ( -0.284 -0.284 0.000) 0.402 3.672 ( 0.843 0.843 0.000) 1.192 3.687 ( -0.850 -0.850 0.000) 1.201 3.716 ( 1.780 1.780 0.000) 2.517 3.756 ( -2.603 -2.603 0.000) 3.682 3.921 ( 2.088 2.088 0.000) 2.953 3.921 ( 0.585 0.585 0.000) 0.828 4.185 ( -5.179 -5.179 0.000) 7.324 4.226 ( 0.654 0.654 0.000) 0.924 4.248 ( 1.307 1.307 0.000) 1.848 4.256 ( 1.548 1.548 0.000) 2.189 4.267 ( 0.475 0.475 0.000) 0.671 4.297 ( 1.656 1.656 0.000) 2.342 4.317 ( 1.939 1.939 0.000) 2.743 4.337 ( -0.243 -0.243 0.000) 0.344 4.345 ( 0.001 0.001 0.000) 0.001 4.350 ( -0.623 -0.623 0.000) 0.881 4.353 ( 0.080 0.080 0.000) 0.114 4.363 ( -0.479 -0.479 0.000) 0.677 4.365 ( -0.287 -0.287 0.000) 0.406 4.384 ( -0.682 -0.682 0.000) 0.964 4.391 ( 0.273 0.273 0.000) 0.387 4.402 ( 0.380 0.380 0.000) 0.538 4.410 ( 1.043 1.043 0.000) 1.475 4.413 ( 0.487 0.487 0.000) 0.689 4.422 ( 0.753 0.753 0.000) 1.065 4.437 ( 1.533 1.533 0.000) 2.169 4.438 ( -0.642 -0.642 0.000) 0.908 4.443 ( 0.757 0.757 0.000) 1.070 4.459 ( 0.314 0.314 0.000) 0.444 4.463 ( 0.521 0.521 0.000) 0.737 4.537 ( -1.930 -1.930 0.000) 2.729 5.888 ( 1.218 1.218 0.000) 1.723 5.906 ( 0.213 0.213 0.000) 0.301 5.908 ( 0.244 0.244 0.000) 0.345 5.935 ( -0.247 -0.247 0.000) 0.349 5.938 ( -0.115 -0.115 0.000) 0.163 5.943 ( 0.149 0.149 0.000) 0.211 5.962 ( 0.072 0.072 0.000) 0.102 5.969 ( -0.197 -0.197 0.000) 0.278 9.807 ( 0.457 0.457 0.000) 0.646 9.818 ( 1.304 1.304 0.000) 1.843 9.830 ( 0.935 0.935 0.000) 1.323 9.837 ( 0.984 0.984 0.000) 1.392 9.838 ( 0.995 0.995 0.000) 1.408 9.852 ( 1.927 1.927 0.000) 2.726 9.868 ( -0.330 -0.330 0.000) 0.467 9.873 ( 0.076 0.076 0.000) 0.108 9.930 ( -0.922 -0.922 0.000) 1.304 9.947 ( -0.040 -0.040 0.000) 0.057 9.951 ( -0.601 -0.601 0.000) 0.850 9.971 ( 0.774 0.774 0.000) 1.095 9.981 ( -0.567 -0.567 0.000) 0.801 9.990 ( 0.146 0.146 0.000) 0.207 9.992 ( 0.238 0.238 0.000) 0.337 10.015 ( 0.181 0.181 0.000) 0.256 10.025 ( 0.590 0.590 0.000) 0.834 10.093 ( -1.647 -1.647 0.000) 2.329 10.107 ( 0.404 0.404 0.000) 0.572 10.116 ( 0.984 0.984 0.000) 1.392 10.197 ( -0.957 -0.957 0.000) 1.353 10.203 ( -2.003 -2.003 0.000) 2.833 10.210 ( -1.995 -1.995 0.000) 2.821 10.223 ( -1.146 -1.146 0.000) 1.621 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 8.151 0.000) 8.151 0.764 ( -0.000 8.832 0.000) 8.832 0.883 ( 0.000 18.609 0.000) 18.609 0.901 ( -0.000 18.710 0.000) 18.710 1.117 ( 0.000 -7.328 0.000) 7.328 1.201 ( 0.000 -11.483 0.000) 11.483 1.258 ( 0.000 7.061 0.000) 7.061 1.370 ( 0.000 -0.244 0.000) 0.244 1.379 ( -0.000 -5.861 0.000) 5.861 1.434 ( 0.000 2.730 0.000) 2.730 1.443 ( 0.000 2.150 0.000) 2.150 1.447 ( -0.000 3.644 0.000) 3.644 1.463 ( -0.000 2.450 0.000) 2.450 1.480 ( -0.000 4.149 0.000) 4.149 1.506 ( 0.000 -0.523 0.000) 0.523 1.551 ( 0.000 4.370 0.000) 4.370 1.561 ( 0.000 3.316 0.000) 3.316 1.562 ( -0.000 4.970 0.000) 4.970 1.586 ( -0.000 3.830 0.000) 3.830 1.594 ( 0.000 2.675 0.000) 2.675 1.620 ( -0.000 7.323 0.000) 7.323 1.630 ( 0.000 2.262 0.000) 2.262 1.660 ( 0.000 -1.911 0.000) 1.911 1.686 ( 0.000 0.919 0.000) 0.919 1.695 ( -0.000 0.630 0.000) 0.630 1.700 ( 0.000 -1.619 0.000) 1.619 1.704 ( 0.000 -1.392 0.000) 1.392 1.723 ( 0.000 0.756 0.000) 0.756 1.749 ( 0.000 -0.758 0.000) 0.758 1.754 ( 0.000 0.341 0.000) 0.341 1.771 ( 0.000 -1.772 0.000) 1.772 1.787 ( 0.000 -2.327 0.000) 2.327 1.815 ( 0.000 -0.733 0.000) 0.733 1.820 ( 0.000 -1.871 0.000) 1.871 1.835 ( 0.000 -0.902 0.000) 0.902 1.845 ( 0.000 -2.196 0.000) 2.196 1.856 ( 0.000 -2.721 0.000) 2.721 1.865 ( 0.000 -2.049 0.000) 2.049 1.873 ( 0.000 -1.097 0.000) 1.097 1.893 ( 0.000 -1.764 0.000) 1.764 1.895 ( -0.000 -0.127 0.000) 0.127 1.898 ( -0.000 -4.098 0.000) 4.098 1.912 ( 0.000 -0.231 0.000) 0.231 1.915 ( -0.000 -0.571 0.000) 0.571 1.927 ( 0.000 0.442 0.000) 0.442 1.940 ( 0.000 -3.289 0.000) 3.289 1.957 ( 0.000 2.098 0.000) 2.098 1.970 ( 0.000 -0.552 0.000) 0.552 1.993 ( 0.000 -1.834 0.000) 1.834 1.994 ( -0.000 -0.146 0.000) 0.146 2.005 ( -0.000 -0.934 0.000) 0.934 2.006 ( 0.000 4.200 0.000) 4.200 2.025 ( 0.000 -0.247 0.000) 0.247 2.035 ( 0.000 -1.572 0.000) 1.572 2.037 ( -0.000 -1.235 0.000) 1.235 2.052 ( 0.000 -2.933 0.000) 2.933 2.056 ( 0.000 1.212 0.000) 1.212 2.097 ( 0.000 1.778 0.000) 1.778 2.099 ( -0.000 2.626 0.000) 2.626 2.110 ( 0.000 -0.040 0.000) 0.040 2.131 ( 0.000 1.043 0.000) 1.043 2.147 ( 0.000 1.152 0.000) 1.152 2.158 ( 0.000 0.906 0.000) 0.906 2.192 ( -0.000 -11.692 0.000) 11.692 2.213 ( 0.000 2.452 0.000) 2.452 2.216 ( 0.000 -2.343 0.000) 2.343 2.248 ( 0.000 -9.934 0.000) 9.934 2.282 ( 0.000 1.784 0.000) 1.784 2.337 ( 0.000 -4.440 0.000) 4.440 2.393 ( 0.000 -0.167 0.000) 0.167 2.396 ( -0.000 -0.603 0.000) 0.603 2.410 ( 0.000 0.549 0.000) 0.549 2.413 ( 0.000 -2.152 0.000) 2.152 2.419 ( -0.000 -1.679 0.000) 1.679 2.450 ( 0.000 0.333 0.000) 0.333 2.477 ( 0.000 3.360 0.000) 3.360 2.487 ( 0.000 1.610 0.000) 1.610 2.490 ( -0.000 1.169 0.000) 1.169 2.511 ( 0.000 0.305 0.000) 0.305 2.513 ( -0.000 3.505 0.000) 3.505 2.535 ( 0.000 0.998 0.000) 0.998 2.552 ( 0.000 0.255 0.000) 0.255 2.571 ( 0.000 0.261 0.000) 0.261 2.594 ( 0.000 -3.753 0.000) 3.753 2.600 ( 0.000 2.060 0.000) 2.060 2.621 ( 0.000 -1.504 0.000) 1.504 2.658 ( 0.000 -2.317 0.000) 2.317 2.682 ( 0.000 -1.392 0.000) 1.392 2.693 ( 0.000 -2.775 0.000) 2.775 2.716 ( 0.000 -3.404 0.000) 3.404 2.728 ( 0.000 -1.564 0.000) 1.564 2.756 ( 0.000 1.359 0.000) 1.359 2.764 ( 0.000 1.820 0.000) 1.820 2.775 ( 0.000 0.374 0.000) 0.374 2.786 ( 0.000 -2.918 0.000) 2.918 2.801 ( 0.000 1.240 0.000) 1.240 2.814 ( 0.000 -0.147 0.000) 0.147 2.836 ( 0.000 2.297 0.000) 2.297 2.868 ( 0.000 2.515 0.000) 2.515 2.869 ( 0.000 -1.286 0.000) 1.286 2.884 ( 0.000 -1.373 0.000) 1.373 2.894 ( -0.000 3.834 0.000) 3.834 2.902 ( 0.000 -1.691 0.000) 1.691 2.920 ( 0.000 -1.143 0.000) 1.143 2.954 ( 0.000 -0.683 0.000) 0.683 2.957 ( 0.000 -0.282 0.000) 0.282 2.973 ( 0.000 -0.966 0.000) 0.966 2.973 ( -0.000 -0.934 0.000) 0.934 2.992 ( -0.000 -0.084 0.000) 0.084 2.992 ( 0.000 -0.472 0.000) 0.472 3.003 ( 0.000 -0.668 0.000) 0.668 3.011 ( 0.000 0.440 0.000) 0.440 3.026 ( 0.000 -2.156 0.000) 2.156 3.037 ( 0.000 -0.382 0.000) 0.382 3.069 ( 0.000 0.096 0.000) 0.096 3.089 ( 0.000 0.689 0.000) 0.689 3.101 ( 0.000 -0.319 0.000) 0.319 3.151 ( 0.000 1.046 0.000) 1.046 3.172 ( 0.000 -0.942 0.000) 0.942 3.203 ( 0.000 -1.036 0.000) 1.036 3.303 ( 0.000 0.748 0.000) 0.748 3.324 ( 0.000 1.127 0.000) 1.127 3.339 ( 0.000 1.511 0.000) 1.511 3.340 ( 0.000 -1.818 0.000) 1.818 3.349 ( 0.000 3.082 0.000) 3.082 3.363 ( 0.000 -1.828 0.000) 1.828 3.369 ( 0.000 -0.976 0.000) 0.976 3.388 ( 0.000 -0.140 0.000) 0.140 3.412 ( 0.000 1.363 0.000) 1.363 3.413 ( 0.000 1.252 0.000) 1.252 3.415 ( 0.000 -0.123 0.000) 0.123 3.429 ( -0.000 0.424 0.000) 0.424 3.439 ( 0.000 -0.937 0.000) 0.937 3.443 ( 0.000 0.040 0.000) 0.040 3.446 ( -0.000 -0.986 0.000) 0.986 3.461 ( 0.000 -1.338 0.000) 1.338 3.468 ( 0.000 0.901 0.000) 0.901 3.471 ( -0.000 -0.442 0.000) 0.442 3.499 ( 0.000 -0.788 0.000) 0.788 3.512 ( 0.000 -1.325 0.000) 1.325 3.530 ( 0.000 -0.696 0.000) 0.696 3.553 ( 0.000 0.792 0.000) 0.792 3.568 ( -0.000 -0.323 0.000) 0.323 3.580 ( 0.000 -0.016 0.000) 0.016 3.585 ( 0.000 0.523 0.000) 0.523 3.593 ( 0.000 0.893 0.000) 0.893 3.602 ( 0.000 -0.271 0.000) 0.271 3.604 ( 0.000 -0.312 0.000) 0.312 3.621 ( 0.000 0.640 0.000) 0.640 3.635 ( 0.000 -0.563 0.000) 0.563 3.642 ( 0.000 0.624 0.000) 0.624 3.654 ( -0.000 0.177 0.000) 0.177 3.657 ( 0.000 0.269 0.000) 0.269 3.667 ( -0.000 -0.089 0.000) 0.089 3.693 ( 0.000 -1.754 0.000) 1.754 3.711 ( 0.000 -2.718 0.000) 2.718 3.773 ( 0.000 6.252 0.000) 6.252 3.817 ( 0.000 5.842 0.000) 5.842 4.078 ( 0.000 -8.116 0.000) 8.116 4.080 ( -0.000 -8.946 0.000) 8.946 4.238 ( 0.000 0.283 0.000) 0.283 4.260 ( 0.000 0.939 0.000) 0.939 4.270 ( 0.000 0.425 0.000) 0.425 4.283 ( 0.000 0.804 0.000) 0.804 4.297 ( -0.000 0.901 0.000) 0.901 4.336 ( 0.000 -1.213 0.000) 1.213 4.339 ( 0.000 -0.768 0.000) 0.768 4.340 ( -0.000 0.683 0.000) 0.683 4.351 ( 0.000 0.334 0.000) 0.334 4.356 ( -0.000 0.731 0.000) 0.731 4.356 ( 0.000 1.222 0.000) 1.222 4.360 ( 0.000 0.394 0.000) 0.394 4.383 ( 0.000 -0.612 0.000) 0.612 4.397 ( 0.000 0.087 0.000) 0.087 4.398 ( -0.000 -0.565 0.000) 0.565 4.417 ( 0.000 -1.319 0.000) 1.319 4.426 ( 0.000 -0.411 0.000) 0.411 4.430 ( 0.000 2.784 0.000) 2.784 4.438 ( 0.000 2.143 0.000) 2.143 4.443 ( 0.000 1.475 0.000) 1.475 4.457 ( 0.000 0.946 0.000) 0.946 4.468 ( 0.000 1.416 0.000) 1.416 4.479 ( 0.000 1.639 0.000) 1.639 4.485 ( -0.000 1.265 0.000) 1.265 5.903 ( 0.000 0.340 0.000) 0.340 5.907 ( 0.000 0.764 0.000) 0.764 5.921 ( -0.000 0.218 0.000) 0.218 5.922 ( 0.000 0.234 0.000) 0.234 5.939 ( 0.000 -0.402 0.000) 0.402 5.945 ( 0.000 0.176 0.000) 0.176 5.964 ( 0.000 -0.046 0.000) 0.046 5.965 ( -0.000 -0.045 0.000) 0.045 9.811 ( 0.000 -0.155 0.000) 0.155 9.837 ( 0.000 1.309 0.000) 1.309 9.843 ( 0.000 0.298 0.000) 0.298 9.850 ( 0.000 0.622 0.000) 0.622 9.856 ( -0.000 0.305 0.000) 0.305 9.862 ( 0.000 1.144 0.000) 1.144 9.867 ( 0.000 2.013 0.000) 2.013 9.877 ( 0.000 1.856 0.000) 1.856 9.918 ( 0.000 -0.396 0.000) 0.396 9.943 ( 0.000 0.101 0.000) 0.101 9.952 ( 0.000 -0.950 0.000) 0.950 9.964 ( 0.000 0.930 0.000) 0.930 9.971 ( 0.000 1.086 0.000) 1.086 9.992 ( 0.000 1.829 0.000) 1.829 10.004 ( -0.000 0.115 0.000) 0.115 10.008 ( 0.000 0.122 0.000) 0.122 10.053 ( -0.000 -1.421 0.000) 1.421 10.056 ( 0.000 -1.087 0.000) 1.087 10.122 ( 0.000 -1.358 0.000) 1.358 10.137 ( 0.000 0.318 0.000) 0.318 10.168 ( 0.000 -1.668 0.000) 1.668 10.175 ( 0.000 -1.182 0.000) 1.182 10.194 ( 0.000 -2.857 0.000) 2.857 10.211 ( 0.000 -1.241 0.000) 1.241 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 0.981 ( -0.000 -0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.450 ( -0.000 -0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.515 ( -0.000 -0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.590 ( -0.000 -0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.648 ( -0.000 -0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.730 ( -0.000 -0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.765 ( -0.000 -0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.792 ( -0.000 -0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.793 ( -0.000 -0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.832 ( -0.000 -0.000 0.000) 0.000 1.832 ( -0.000 -0.000 0.000) 0.000 1.836 ( -0.000 -0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.904 ( -0.000 -0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.949 ( -0.000 -0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.957 ( -0.000 -0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.003 ( -0.000 -0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.240 ( -0.000 -0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.365 ( -0.000 -0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.502 ( -0.000 -0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.608 ( -0.000 -0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.645 ( -0.000 -0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.873 ( -0.000 -0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 2.979 ( -0.000 -0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.088 ( -0.000 -0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.161 ( -0.000 -0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.328 ( -0.000 -0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.423 ( -0.000 -0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.433 ( -0.000 -0.000 0.000) 0.000 3.433 ( -0.000 -0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.443 ( -0.000 -0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.480 ( -0.000 -0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.600 ( -0.000 -0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.648 ( -0.000 -0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.915 ( -0.000 -0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.961 ( -0.000 -0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.377 ( -0.000 -0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.391 ( -0.000 -0.000 0.000) 0.000 4.392 ( -0.000 -0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.485 ( -0.000 -0.000 0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 9.846 ( 0.000 0.000 0.000) 0.000 9.846 ( 0.000 0.000 0.000) 0.000 9.858 ( 0.000 0.000 0.000) 0.000 9.858 ( 0.000 0.000 0.000) 0.000 9.889 ( 0.000 0.000 0.000) 0.000 9.898 ( -0.000 -0.000 0.000) 0.000 9.898 ( -0.000 -0.000 0.000) 0.000 9.905 ( 0.000 0.000 0.000) 0.000 9.932 ( -0.000 -0.000 0.000) 0.000 9.956 ( 0.000 0.000 0.000) 0.000 9.971 ( 0.000 0.000 0.000) 0.000 9.991 ( 0.000 0.000 0.000) 0.000 9.991 ( 0.000 0.000 0.000) 0.000 10.021 ( -0.000 -0.000 0.000) 0.000 10.021 ( 0.000 0.000 0.000) 0.000 10.028 ( 0.000 0.000 0.000) 0.000 10.043 ( 0.000 0.000 0.000) 0.000 10.097 ( 0.000 0.000 0.000) 0.000 10.148 ( 0.000 0.000 0.000) 0.000 10.148 ( 0.000 0.000 0.000) 0.000 10.155 ( 0.000 0.000 0.000) 0.000 10.158 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 11.948 11.948 11.948) 20.695 0.722 ( 11.948 11.948 11.948) 20.695 1.078 ( 3.709 3.709 3.709) 6.425 1.082 ( 2.216 2.216 2.216) 3.837 1.082 ( 2.216 2.216 2.216) 3.837 1.127 ( 17.080 17.080 17.080) 29.584 1.197 ( 3.295 3.295 3.295) 5.707 1.197 ( 3.295 3.295 3.295) 5.707 1.216 ( 5.228 5.228 5.228) 9.055 1.384 ( 1.026 1.026 1.026) 1.778 1.384 ( 1.026 1.026 1.026) 1.778 1.389 ( -0.160 -0.160 -0.160) 0.277 1.428 ( -0.433 -0.433 -0.433) 0.750 1.428 ( -0.433 -0.433 -0.433) 0.750 1.496 ( 2.504 2.504 2.504) 4.336 1.533 ( 1.106 1.106 1.106) 1.916 1.596 ( 3.482 3.482 3.482) 6.031 1.596 ( 3.482 3.482 3.482) 6.031 1.619 ( -1.521 -1.521 -1.521) 2.635 1.619 ( -1.521 -1.521 -1.521) 2.635 1.651 ( -1.221 -1.221 -1.221) 2.116 1.685 ( -1.838 -1.838 -1.838) 3.184 1.685 ( -1.838 -1.838 -1.838) 3.184 1.704 ( -1.550 -1.550 -1.550) 2.685 1.704 ( -1.550 -1.550 -1.550) 2.685 1.718 ( -1.510 -1.510 -1.510) 2.615 1.726 ( -0.032 -0.032 -0.032) 0.056 1.741 ( -1.482 -1.482 -1.482) 2.568 1.741 ( -1.482 -1.482 -1.482) 2.568 1.789 ( 0.530 0.530 0.530) 0.918 1.789 ( 0.530 0.530 0.530) 0.918 1.819 ( -0.702 -0.702 -0.702) 1.217 1.821 ( 2.080 2.080 2.080) 3.603 1.841 ( -1.221 -1.221 -1.221) 2.115 1.841 ( -1.221 -1.221 -1.221) 2.115 1.870 ( -1.747 -1.747 -1.747) 3.026 1.870 ( -1.747 -1.747 -1.747) 3.026 1.875 ( -1.840 -1.840 -1.840) 3.187 1.875 ( -1.840 -1.840 -1.840) 3.187 1.883 ( -0.314 -0.314 -0.314) 0.545 1.924 ( -0.895 -0.895 -0.895) 1.551 1.936 ( 0.647 0.647 0.647) 1.121 1.936 ( 0.647 0.647 0.647) 1.121 1.942 ( 0.082 0.082 0.082) 0.142 1.942 ( 0.082 0.082 0.082) 0.142 1.945 ( -0.310 -0.310 -0.310) 0.536 1.971 ( -0.005 -0.005 -0.005) 0.009 1.971 ( -0.005 -0.005 -0.005) 0.009 1.975 ( -1.159 -1.159 -1.159) 2.008 1.999 ( -0.129 -0.129 -0.129) 0.223 1.999 ( -0.129 -0.129 -0.129) 0.223 2.010 ( -1.165 -1.165 -1.165) 2.017 2.048 ( 0.327 0.327 0.327) 0.567 2.052 ( 0.230 0.230 0.230) 0.398 2.068 ( 1.017 1.017 1.017) 1.761 2.068 ( 1.017 1.017 1.017) 1.761 2.091 ( -0.256 -0.256 -0.256) 0.443 2.091 ( -0.256 -0.256 -0.256) 0.443 2.140 ( 1.196 1.196 1.196) 2.072 2.140 ( -1.109 -1.109 -1.109) 1.922 2.140 ( -1.109 -1.109 -1.109) 1.922 2.153 ( -3.199 -3.199 -3.199) 5.541 2.155 ( -2.873 -2.873 -2.873) 4.976 2.155 ( -2.873 -2.873 -2.873) 4.976 2.179 ( 0.139 0.139 0.139) 0.242 2.179 ( 0.139 0.139 0.139) 0.242 2.221 ( 0.347 0.347 0.347) 0.602 2.274 ( 0.489 0.489 0.489) 0.847 2.345 ( 1.413 1.413 1.413) 2.448 2.349 ( 0.280 0.280 0.280) 0.485 2.349 ( 0.280 0.280 0.280) 0.485 2.373 ( 1.730 1.730 1.730) 2.996 2.406 ( -2.063 -2.063 -2.063) 3.573 2.406 ( -2.063 -2.063 -2.063) 3.573 2.445 ( -4.407 -4.407 -4.407) 7.633 2.451 ( 1.441 1.441 1.441) 2.495 2.451 ( 1.441 1.441 1.441) 2.495 2.482 ( -0.497 -0.497 -0.497) 0.861 2.482 ( -0.497 -0.497 -0.497) 0.861 2.505 ( -0.360 -0.360 -0.360) 0.623 2.535 ( -1.904 -1.904 -1.904) 3.298 2.572 ( -0.573 -0.573 -0.573) 0.992 2.572 ( -0.573 -0.573 -0.573) 0.992 2.595 ( -0.588 -0.588 -0.588) 1.019 2.595 ( -0.588 -0.588 -0.588) 1.019 2.636 ( 0.627 0.627 0.627) 1.087 2.669 ( -1.735 -1.735 -1.735) 3.005 2.669 ( -1.735 -1.735 -1.735) 3.005 2.696 ( -1.871 -1.871 -1.871) 3.241 2.722 ( -0.333 -0.333 -0.333) 0.576 2.722 ( -0.333 -0.333 -0.333) 0.576 2.746 ( -0.041 -0.041 -0.041) 0.072 2.757 ( -0.587 -0.587 -0.587) 1.017 2.757 ( -0.587 -0.587 -0.587) 1.017 2.774 ( -0.414 -0.414 -0.414) 0.717 2.811 ( -0.693 -0.693 -0.693) 1.200 2.836 ( 1.374 1.374 1.374) 2.380 2.836 ( 1.374 1.374 1.374) 2.380 2.860 ( 0.708 0.708 0.708) 1.226 2.860 ( 0.708 0.708 0.708) 1.226 2.907 ( -1.894 -1.894 -1.894) 3.280 2.909 ( 0.285 0.285 0.285) 0.494 2.909 ( 0.285 0.285 0.285) 0.494 2.920 ( -0.797 -0.797 -0.797) 1.380 2.937 ( 0.371 0.371 0.371) 0.643 2.937 ( 0.371 0.371 0.371) 0.643 2.970 ( 0.113 0.113 0.113) 0.195 2.971 ( 0.152 0.152 0.152) 0.263 2.971 ( 0.152 0.152 0.152) 0.263 2.999 ( -0.970 -0.970 -0.970) 1.679 3.018 ( -0.814 -0.814 -0.814) 1.409 3.018 ( -0.814 -0.814 -0.814) 1.409 3.050 ( 0.703 0.703 0.703) 1.217 3.072 ( 0.039 0.039 0.039) 0.067 3.075 ( -0.072 -0.072 -0.072) 0.124 3.075 ( -0.072 -0.072 -0.072) 0.124 3.106 ( -1.091 -1.091 -1.091) 1.890 3.158 ( -0.575 -0.575 -0.575) 0.997 3.158 ( -0.575 -0.575 -0.575) 0.997 3.222 ( -1.259 -1.259 -1.259) 2.181 3.320 ( 0.312 0.312 0.312) 0.540 3.320 ( 0.312 0.312 0.312) 0.540 3.338 ( 1.012 1.012 1.012) 1.753 3.338 ( 1.012 1.012 1.012) 1.753 3.341 ( 1.510 1.510 1.510) 2.616 3.368 ( -0.507 -0.507 -0.507) 0.878 3.368 ( -0.507 -0.507 -0.507) 0.878 3.386 ( -0.364 -0.364 -0.364) 0.630 3.389 ( -0.143 -0.143 -0.143) 0.248 3.389 ( -0.143 -0.143 -0.143) 0.248 3.404 ( -0.586 -0.586 -0.586) 1.015 3.422 ( -0.357 -0.357 -0.357) 0.619 3.422 ( -0.357 -0.357 -0.357) 0.619 3.447 ( -0.668 -0.668 -0.668) 1.158 3.447 ( -0.668 -0.668 -0.668) 1.158 3.456 ( 1.125 1.125 1.125) 1.949 3.463 ( -0.853 -0.853 -0.853) 1.478 3.483 ( -0.204 -0.204 -0.204) 0.354 3.483 ( -0.204 -0.204 -0.204) 0.354 3.527 ( 1.049 1.049 1.049) 1.817 3.538 ( 1.342 1.342 1.342) 2.324 3.562 ( -1.045 -1.045 -1.045) 1.809 3.562 ( -1.045 -1.045 -1.045) 1.809 3.592 ( 0.528 0.528 0.528) 0.914 3.592 ( 0.528 0.528 0.528) 0.914 3.608 ( 0.494 0.494 0.494) 0.856 3.608 ( 0.494 0.494 0.494) 0.856 3.612 ( -0.218 -0.218 -0.218) 0.378 3.620 ( -0.047 -0.047 -0.047) 0.081 3.633 ( 0.670 0.670 0.670) 1.160 3.633 ( 0.670 0.670 0.670) 1.160 3.663 ( 0.227 0.227 0.227) 0.393 3.663 ( 0.227 0.227 0.227) 0.393 3.667 ( 0.581 0.581 0.581) 1.006 3.696 ( 0.162 0.162 0.162) 0.280 3.696 ( 0.162 0.162 0.162) 0.280 3.854 ( -1.913 -1.913 -1.913) 3.314 3.867 ( -0.301 -0.301 -0.301) 0.521 3.867 ( -0.301 -0.301 -0.301) 0.521 4.118 ( -5.446 -5.446 -5.446) 9.432 4.240 ( 0.852 0.852 0.852) 1.476 4.240 ( 0.852 0.852 0.852) 1.476 4.279 ( 0.260 0.260 0.260) 0.450 4.293 ( 1.331 1.331 1.331) 2.305 4.305 ( 0.282 0.282 0.282) 0.489 4.305 ( 0.282 0.282 0.282) 0.489 4.344 ( 0.589 0.589 0.589) 1.020 4.344 ( 0.589 0.589 0.589) 1.020 4.353 ( 0.370 0.370 0.370) 0.640 4.353 ( 0.370 0.370 0.370) 0.640 4.361 ( 0.013 0.013 0.013) 0.022 4.378 ( -0.575 -0.575 -0.575) 0.995 4.384 ( 0.013 0.013 0.013) 0.022 4.384 ( 0.013 0.013 0.013) 0.022 4.400 ( -0.177 -0.177 -0.177) 0.307 4.400 ( -0.177 -0.177 -0.177) 0.307 4.433 ( 1.174 1.174 1.174) 2.033 4.440 ( 0.289 0.289 0.289) 0.501 4.441 ( 0.549 0.549 0.549) 0.951 4.441 ( 0.549 0.549 0.549) 0.951 4.463 ( 0.921 0.921 0.921) 1.596 4.463 ( 0.921 0.921 0.921) 1.596 4.468 ( 0.824 0.824 0.824) 1.427 4.540 ( -0.902 -0.902 -0.902) 1.562 5.900 ( 1.013 1.013 1.013) 1.755 5.910 ( 0.287 0.287 0.287) 0.498 5.910 ( 0.287 0.287 0.287) 0.498 5.936 ( -0.080 -0.080 -0.080) 0.139 5.940 ( -0.024 -0.024 -0.024) 0.041 5.940 ( -0.024 -0.024 -0.024) 0.041 5.963 ( 0.074 0.074 0.074) 0.129 5.967 ( -0.120 -0.120 -0.120) 0.208 9.831 ( 1.245 1.245 1.245) 2.156 9.831 ( 1.245 1.245 1.245) 2.156 9.840 ( 0.757 0.757 0.757) 1.311 9.841 ( 0.839 0.839 0.839) 1.454 9.841 ( 0.839 0.839 0.839) 1.454 9.867 ( 1.544 1.544 1.544) 2.675 9.875 ( 0.217 0.217 0.217) 0.377 9.875 ( 0.217 0.217 0.217) 0.377 9.944 ( -0.240 -0.240 -0.240) 0.416 9.944 ( -0.240 -0.240 -0.240) 0.416 9.945 ( 0.300 0.300 0.300) 0.520 9.974 ( 0.395 0.395 0.395) 0.684 9.981 ( -0.185 -0.185 -0.185) 0.321 9.981 ( -0.185 -0.185 -0.185) 0.321 10.001 ( -0.039 -0.039 -0.039) 0.068 10.018 ( 0.008 0.008 0.008) 0.015 10.018 ( 0.008 0.008 0.008) 0.015 10.078 ( -1.529 -1.529 -1.529) 2.649 10.113 ( 0.340 0.340 0.340) 0.589 10.113 ( 0.340 0.340 0.340) 0.589 10.183 ( -0.954 -0.954 -0.954) 1.652 10.183 ( -2.049 -2.049 -2.049) 3.549 10.198 ( -1.563 -1.563 -1.563) 2.707 10.198 ( -1.563 -1.563 -1.563) 2.707 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -9.589 10.236 10.236) 17.363 0.897 ( 9.589 10.236 10.236) 17.363 0.989 ( -11.557 11.147 11.147) 19.547 0.989 ( 11.557 11.147 11.147) 19.547 1.205 ( -0.003 1.196 1.196) 1.691 1.205 ( 0.003 1.196 1.196) 1.691 1.277 ( -0.003 -0.927 -0.927) 1.311 1.277 ( 0.003 -0.927 -0.927) 1.311 1.414 ( -0.089 -1.618 -1.618) 2.290 1.414 ( 0.089 -1.618 -1.618) 2.290 1.449 ( -0.396 -0.226 -0.226) 0.508 1.449 ( 0.396 -0.226 -0.226) 0.508 1.482 ( -1.251 1.983 1.983) 3.071 1.482 ( 1.251 1.983 1.983) 3.071 1.523 ( -8.711 0.764 0.764) 8.777 1.523 ( 8.711 0.764 0.764) 8.777 1.583 ( -6.874 2.260 2.260) 7.581 1.583 ( 6.874 2.260 2.260) 7.581 1.592 ( -4.865 0.556 0.556) 4.928 1.592 ( 4.865 0.556 0.556) 4.928 1.636 ( -4.991 -0.719 -0.719) 5.093 1.636 ( 4.991 -0.719 -0.719) 5.093 1.663 ( -0.838 1.364 1.364) 2.104 1.663 ( 0.838 1.364 1.364) 2.104 1.701 ( -0.269 -0.094 -0.094) 0.300 1.701 ( 0.269 -0.094 -0.094) 0.300 1.745 ( -3.741 0.537 0.537) 3.817 1.745 ( 3.741 0.537 0.537) 3.817 1.749 ( -2.091 -1.408 -1.408) 2.888 1.749 ( 2.091 -1.408 -1.408) 2.888 1.782 ( -0.468 0.575 0.575) 0.939 1.782 ( 0.468 0.575 0.575) 0.939 1.813 ( -1.862 0.628 0.628) 2.063 1.813 ( 1.862 0.628 0.628) 2.063 1.829 ( -0.435 -0.714 -0.714) 1.099 1.829 ( 0.435 -0.714 -0.714) 1.099 1.852 ( -0.641 -0.817 -0.817) 1.321 1.852 ( 0.641 -0.817 -0.817) 1.321 1.857 ( -0.046 0.014 0.014) 0.050 1.857 ( 0.046 0.014 0.014) 0.050 1.896 ( -0.018 0.652 0.652) 0.922 1.896 ( 0.018 0.652 0.652) 0.922 1.912 ( -2.359 0.249 0.249) 2.386 1.912 ( 2.359 0.249 0.249) 2.386 1.955 ( -0.728 0.286 0.286) 0.833 1.955 ( 0.728 0.286 0.286) 0.833 1.969 ( -0.497 -1.035 -1.035) 1.545 1.969 ( 0.497 -1.035 -1.035) 1.545 2.001 ( -0.705 1.033 1.033) 1.623 2.001 ( 0.705 1.033 1.033) 1.623 2.014 ( -0.375 0.925 0.925) 1.360 2.014 ( 0.375 0.925 0.925) 1.360 2.032 ( -4.070 0.354 0.354) 4.101 2.032 ( 4.070 0.354 0.354) 4.101 2.052 ( -0.616 0.441 0.441) 0.877 2.052 ( 0.616 0.441 0.441) 0.877 2.083 ( -0.414 0.232 0.232) 0.529 2.083 ( 0.414 0.232 0.232) 0.529 2.106 ( -2.511 -0.078 -0.078) 2.514 2.106 ( 2.512 -0.078 -0.078) 2.514 2.124 ( -1.569 1.021 1.021) 2.133 2.124 ( 1.569 1.021 1.021) 2.133 2.204 ( -0.001 -0.104 -0.104) 0.147 2.204 ( 0.001 -0.104 -0.104) 0.147 2.233 ( -0.000 -1.043 -1.043) 1.475 2.233 ( 0.000 -1.043 -1.043) 1.475 2.268 ( -0.642 -3.616 -3.616) 5.154 2.268 ( 0.642 -3.616 -3.616) 5.154 2.286 ( -0.194 -3.451 -3.451) 4.884 2.286 ( 0.194 -3.451 -3.451) 4.884 2.372 ( -0.918 -0.730 -0.730) 1.381 2.372 ( 0.918 -0.730 -0.730) 1.381 2.398 ( -0.243 -1.121 -1.121) 1.604 2.398 ( 0.243 -1.121 -1.121) 1.604 2.440 ( -0.130 -1.707 -1.707) 2.418 2.440 ( 0.130 -1.707 -1.707) 2.418 2.462 ( -0.892 -0.537 -0.537) 1.172 2.462 ( 0.892 -0.537 -0.537) 1.172 2.495 ( -0.116 -1.324 -1.324) 1.875 2.495 ( 0.116 -1.324 -1.324) 1.875 2.546 ( -2.177 -0.514 -0.514) 2.295 2.546 ( 2.177 -0.514 -0.514) 2.295 2.579 ( -0.092 0.135 0.135) 0.213 2.579 ( 0.092 0.135 0.135) 0.213 2.606 ( -1.768 -0.712 -0.712) 2.035 2.606 ( 1.768 -0.712 -0.712) 2.035 2.653 ( -2.119 -1.454 -1.454) 2.953 2.653 ( 2.119 -1.454 -1.454) 2.953 2.689 ( -2.316 -1.751 -1.751) 3.390 2.689 ( 2.316 -1.751 -1.751) 3.390 2.736 ( -0.226 -0.454 -0.454) 0.681 2.736 ( 0.226 -0.454 -0.454) 0.681 2.758 ( -0.160 -1.152 -1.152) 1.638 2.758 ( 0.160 -1.152 -1.152) 1.638 2.786 ( -1.510 -0.745 -0.745) 1.841 2.786 ( 1.510 -0.745 -0.745) 1.841 2.834 ( -0.435 0.964 0.964) 1.432 2.834 ( 0.435 0.964 0.964) 1.432 2.878 ( -0.329 0.564 0.564) 0.862 2.878 ( 0.329 0.564 0.564) 0.862 2.888 ( -1.006 0.527 0.527) 1.252 2.888 ( 1.006 0.527 0.527) 1.252 2.921 ( -0.001 0.111 0.111) 0.157 2.921 ( 0.001 0.111 0.111) 0.157 2.949 ( -0.011 -0.358 -0.358) 0.507 2.949 ( 0.011 -0.358 -0.358) 0.507 2.963 ( -0.003 0.031 0.031) 0.044 2.963 ( 0.003 0.031 0.031) 0.044 2.991 ( -0.093 -0.681 -0.681) 0.967 2.991 ( 0.093 -0.681 -0.681) 0.967 3.002 ( -0.045 -0.012 -0.012) 0.048 3.002 ( 0.045 -0.012 -0.012) 0.048 3.055 ( -0.209 0.870 0.870) 1.248 3.055 ( 0.209 0.870 0.870) 1.248 3.077 ( -0.145 0.252 0.252) 0.385 3.077 ( 0.145 0.252 0.252) 0.385 3.118 ( -2.346 -0.100 -0.100) 2.350 3.118 ( 2.346 -0.100 -0.100) 2.350 3.183 ( -1.942 -1.353 -1.353) 2.727 3.183 ( 1.942 -1.353 -1.353) 2.727 3.330 ( -0.253 0.777 0.777) 1.128 3.330 ( 0.253 0.777 0.777) 1.128 3.343 ( -0.533 0.170 0.170) 0.585 3.343 ( 0.533 0.170 0.170) 0.585 3.347 ( -0.844 0.236 0.236) 0.907 3.347 ( 0.844 0.236 0.236) 0.907 3.382 ( -0.428 -0.632 -0.632) 0.992 3.382 ( 0.428 -0.632 -0.632) 0.992 3.391 ( -0.946 -0.401 -0.401) 1.103 3.391 ( 0.946 -0.401 -0.401) 1.103 3.410 ( -1.219 -1.064 -1.064) 1.937 3.410 ( 1.219 -1.064 -1.064) 1.937 3.432 ( -0.685 -0.646 -0.646) 1.142 3.432 ( 0.685 -0.646 -0.646) 1.142 3.448 ( -0.421 -0.813 -0.813) 1.224 3.448 ( 0.421 -0.813 -0.813) 1.224 3.477 ( -0.635 0.673 0.673) 1.145 3.477 ( 0.635 0.673 0.673) 1.145 3.497 ( -2.275 -0.080 -0.080) 2.278 3.497 ( 2.275 -0.080 -0.080) 2.278 3.555 ( -0.008 -0.553 -0.553) 0.782 3.555 ( 0.008 -0.553 -0.553) 0.782 3.583 ( -2.278 1.815 1.815) 3.432 3.583 ( 2.278 1.815 1.815) 3.432 3.600 ( -0.000 0.910 0.910) 1.287 3.600 ( 0.000 0.910 0.910) 1.287 3.609 ( -0.145 1.094 1.094) 1.554 3.609 ( 0.145 1.094 1.094) 1.554 3.637 ( -1.325 0.232 0.232) 1.365 3.637 ( 1.325 0.232 0.232) 1.365 3.646 ( -0.175 0.237 0.237) 0.378 3.646 ( 0.175 0.237 0.237) 0.378 3.669 ( -0.135 -0.135 -0.135) 0.234 3.669 ( 0.135 -0.135 -0.135) 0.234 3.738 ( -2.017 1.047 1.047) 2.502 3.738 ( 2.017 1.047 1.047) 2.502 3.774 ( -1.767 0.754 0.754) 2.063 3.774 ( 1.767 0.754 0.754) 2.063 4.005 ( -6.702 -6.289 -6.289) 11.136 4.005 ( 6.702 -6.289 -6.289) 11.136 4.253 ( -0.155 0.771 0.771) 1.101 4.253 ( 0.155 0.771 0.771) 1.101 4.286 ( -0.885 0.433 0.433) 1.076 4.286 ( 0.885 0.433 0.433) 1.076 4.310 ( -0.004 -0.507 -0.507) 0.717 4.310 ( 0.004 -0.507 -0.507) 0.717 4.349 ( -0.170 0.205 0.205) 0.337 4.349 ( 0.170 0.205 0.205) 0.337 4.357 ( -0.546 0.659 0.659) 1.080 4.357 ( 0.546 0.659 0.659) 1.080 4.371 ( -0.350 0.582 0.582) 0.894 4.371 ( 0.350 0.582 0.582) 0.894 4.390 ( -0.390 -0.211 -0.211) 0.491 4.390 ( 0.390 -0.211 -0.211) 0.491 4.396 ( -0.129 -0.232 -0.232) 0.353 4.396 ( 0.129 -0.232 -0.232) 0.353 4.436 ( -0.001 0.611 0.611) 0.864 4.436 ( 0.001 0.611 0.611) 0.864 4.458 ( -0.113 0.403 0.403) 0.581 4.458 ( 0.113 0.403 0.403) 0.581 4.466 ( -0.062 1.506 1.506) 2.130 4.466 ( 0.062 1.506 1.506) 2.130 4.503 ( -2.183 0.946 0.946) 2.560 4.503 ( 2.183 0.946 0.946) 2.560 5.911 ( -0.083 0.559 0.559) 0.795 5.911 ( 0.083 0.559 0.559) 0.795 5.925 ( -0.941 0.271 0.271) 1.016 5.925 ( 0.941 0.271 0.271) 1.016 5.941 ( -0.008 -0.105 -0.105) 0.149 5.941 ( 0.008 -0.105 -0.105) 0.149 5.965 ( -0.134 0.017 0.017) 0.136 5.965 ( 0.134 0.017 0.017) 0.136 9.838 ( -0.001 1.299 1.299) 1.837 9.838 ( 0.001 1.299 1.299) 1.837 9.859 ( -0.400 0.709 0.709) 1.080 9.859 ( 0.400 0.709 0.709) 1.080 9.865 ( -0.893 0.648 0.648) 1.280 9.865 ( 0.893 0.648 0.648) 1.280 9.885 ( -0.484 1.284 1.284) 1.879 9.885 ( 0.484 1.284 1.284) 1.879 9.933 ( -0.086 0.209 0.209) 0.308 9.933 ( 0.086 0.209 0.209) 0.308 9.961 ( -0.551 0.138 0.138) 0.584 9.961 ( 0.551 0.138 0.138) 0.584 9.986 ( -0.394 0.434 0.434) 0.730 9.986 ( 0.394 0.434 0.434) 0.730 10.002 ( -0.832 -0.261 -0.261) 0.910 10.002 ( 0.832 -0.261 -0.261) 0.910 10.043 ( -1.836 -1.106 -1.106) 2.411 10.043 ( 1.836 -1.106 -1.106) 2.411 10.125 ( -0.308 -0.464 -0.464) 0.724 10.125 ( 0.308 -0.464 -0.464) 0.724 10.156 ( -0.729 -1.334 -1.334) 2.023 10.156 ( 0.729 -1.334 -1.334) 2.023 10.182 ( -0.279 -1.705 -1.705) 2.427 10.182 ( 0.279 -1.705 -1.705) 2.427 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.000 0.000 12.816) 12.816 1.070 ( 0.000 0.000 10.144) 10.144 1.070 ( 0.000 0.000 10.144) 10.144 1.121 ( -0.000 -0.000 12.541) 12.541 1.192 ( 0.000 0.000 2.552) 2.552 1.192 ( 0.000 0.000 2.552) 2.552 1.260 ( 0.000 0.000 2.782) 2.782 1.326 ( 0.000 0.000 2.953) 2.953 1.389 ( 0.000 0.000 -0.569) 0.569 1.392 ( -0.000 -0.000 -4.687) 4.687 1.392 ( 0.000 0.000 -4.687) 4.687 1.487 ( 0.000 0.000 -5.077) 5.077 1.506 ( 0.000 0.000 -5.883) 5.883 1.506 ( 0.000 0.000 -5.883) 5.883 1.520 ( -0.000 -0.000 -4.743) 4.743 1.549 ( 0.000 0.000 -5.611) 5.611 1.578 ( 0.000 0.000 2.505) 2.505 1.578 ( 0.000 0.000 2.505) 2.505 1.605 ( 0.000 0.000 1.935) 1.935 1.635 ( 0.000 0.000 -6.706) 6.706 1.655 ( 0.000 0.000 -1.370) 1.370 1.660 ( -0.000 -0.000 1.974) 1.974 1.660 ( 0.000 0.000 1.974) 1.974 1.691 ( 0.000 0.000 -5.071) 5.071 1.699 ( -0.000 -0.000 3.335) 3.335 1.699 ( -0.000 -0.000 3.335) 3.335 1.702 ( 0.000 0.000 1.764) 1.764 1.718 ( 0.000 0.000 -1.333) 1.333 1.769 ( 0.000 0.000 -1.102) 1.102 1.769 ( 0.000 0.000 -1.102) 1.102 1.771 ( -0.000 -0.000 -2.641) 2.641 1.799 ( 0.000 0.000 -0.199) 0.199 1.809 ( -0.000 -0.000 2.471) 2.471 1.811 ( 0.000 0.000 -1.733) 1.733 1.811 ( 0.000 0.000 -1.733) 1.733 1.829 ( -0.000 -0.000 2.077) 2.077 1.879 ( 0.000 0.000 2.609) 2.609 1.886 ( 0.000 0.000 4.064) 4.064 1.890 ( -0.000 -0.000 3.778) 3.778 1.890 ( 0.000 0.000 3.778) 3.778 1.909 ( 0.000 0.000 1.007) 1.007 1.921 ( -0.000 -0.000 -0.272) 0.272 1.921 ( 0.000 0.000 -0.272) 0.272 1.937 ( 0.000 0.000 1.980) 1.980 1.941 ( 0.000 0.000 3.248) 3.248 1.946 ( -0.000 -0.000 4.564) 4.564 1.958 ( -0.000 -0.000 3.873) 3.873 1.961 ( -0.000 -0.000 5.275) 5.275 1.961 ( 0.000 0.000 5.275) 5.275 1.989 ( 0.000 0.000 1.623) 1.623 2.004 ( 0.000 0.000 1.784) 1.784 2.004 ( 0.000 0.000 1.784) 1.784 2.014 ( -0.000 -0.000 2.077) 2.077 2.014 ( 0.000 0.000 4.220) 4.220 2.035 ( 0.000 0.000 2.194) 2.194 2.035 ( 0.000 0.000 2.194) 2.194 2.045 ( 0.000 0.000 2.612) 2.612 2.080 ( 0.000 0.000 0.648) 0.648 2.102 ( 0.000 0.000 -1.614) 1.614 2.102 ( 0.000 0.000 -1.614) 1.614 2.131 ( 0.000 0.000 -2.156) 2.156 2.160 ( 0.000 0.000 -0.704) 0.704 2.163 ( -0.000 -0.000 -0.585) 0.585 2.163 ( 0.000 0.000 -0.585) 0.585 2.180 ( 0.000 0.000 0.092) 0.092 2.235 ( -0.000 -0.000 -0.753) 0.753 2.235 ( 0.000 0.000 -0.753) 0.753 2.249 ( 0.000 0.000 -2.415) 2.415 2.337 ( 0.000 0.000 -6.071) 6.071 2.350 ( 0.000 0.000 -8.267) 8.267 2.354 ( 0.000 0.000 1.045) 1.045 2.368 ( 0.000 0.000 -2.657) 2.657 2.368 ( 0.000 0.000 -2.657) 2.657 2.395 ( 0.000 0.000 -6.296) 6.296 2.395 ( -0.000 -0.000 -6.296) 6.296 2.401 ( 0.000 0.000 -3.925) 3.925 2.430 ( 0.000 0.000 -3.495) 3.495 2.446 ( 0.000 0.000 -5.839) 5.839 2.461 ( 0.000 0.000 3.793) 3.793 2.536 ( -0.000 -0.000 0.331) 0.331 2.536 ( 0.000 0.000 0.331) 0.331 2.538 ( 0.000 0.000 -1.755) 1.755 2.588 ( 0.000 0.000 -1.422) 1.422 2.588 ( 0.000 0.000 -1.422) 1.422 2.607 ( 0.000 0.000 -1.889) 1.889 2.610 ( -0.000 -0.000 -3.008) 3.008 2.610 ( 0.000 0.000 -3.008) 3.008 2.622 ( -0.000 -0.000 -3.423) 3.423 2.664 ( 0.000 0.000 2.951) 2.951 2.704 ( 0.000 0.000 4.423) 4.423 2.708 ( 0.000 0.000 -0.995) 0.995 2.708 ( 0.000 0.000 -0.995) 0.995 2.733 ( -0.000 -0.000 -3.231) 3.231 2.774 ( 0.000 0.000 -1.459) 1.459 2.774 ( 0.000 0.000 -1.459) 1.459 2.781 ( -0.000 -0.000 -2.015) 2.015 2.851 ( 0.000 0.000 2.042) 2.042 2.851 ( 0.000 0.000 2.042) 2.042 2.854 ( -0.000 -0.000 1.867) 1.867 2.860 ( 0.000 0.000 -1.190) 1.190 2.912 ( 0.000 0.000 -2.817) 2.817 2.914 ( -0.000 -0.000 2.271) 2.271 2.914 ( 0.000 0.000 2.271) 2.271 2.929 ( 0.000 0.000 -1.792) 1.792 2.951 ( -0.000 -0.000 1.675) 1.675 2.952 ( 0.000 0.000 -0.485) 0.485 2.952 ( 0.000 0.000 -0.485) 0.485 2.976 ( 0.000 0.000 -0.346) 0.346 2.987 ( 0.000 0.000 0.367) 0.367 2.987 ( 0.000 0.000 0.367) 0.367 2.987 ( -0.000 -0.000 -1.032) 1.032 2.991 ( -0.000 -0.000 1.190) 1.190 3.062 ( 0.000 0.000 2.966) 2.966 3.069 ( 0.000 0.000 1.741) 1.741 3.082 ( 0.000 0.000 -0.525) 0.525 3.082 ( 0.000 0.000 -0.525) 0.525 3.111 ( 0.000 0.000 1.824) 1.824 3.141 ( 0.000 0.000 -1.799) 1.799 3.141 ( 0.000 0.000 -1.799) 1.799 3.163 ( 0.000 0.000 -0.928) 0.928 3.332 ( 0.000 0.000 0.483) 0.483 3.332 ( 0.000 0.000 0.483) 0.483 3.339 ( 0.000 0.000 2.516) 2.516 3.348 ( 0.000 0.000 -0.966) 0.966 3.348 ( 0.000 0.000 -0.966) 0.966 3.351 ( -0.000 -0.000 1.392) 1.392 3.376 ( 0.000 0.000 -1.074) 1.074 3.389 ( 0.000 0.000 -1.938) 1.938 3.389 ( 0.000 0.000 -1.938) 1.938 3.396 ( 0.000 0.000 -0.106) 0.106 3.397 ( 0.000 0.000 -1.694) 1.694 3.410 ( 0.000 0.000 -1.392) 1.392 3.423 ( 0.000 0.000 -0.616) 0.616 3.423 ( 0.000 0.000 -0.616) 0.616 3.433 ( -0.000 -0.000 -0.625) 0.625 3.440 ( 0.000 0.000 -0.498) 0.498 3.486 ( 0.000 0.000 -0.069) 0.069 3.496 ( 0.000 0.000 0.590) 0.590 3.496 ( 0.000 0.000 0.590) 0.590 3.497 ( -0.000 -0.000 0.099) 0.099 3.508 ( -0.000 -0.000 -0.354) 0.354 3.559 ( 0.000 0.000 -3.146) 3.146 3.600 ( 0.000 0.000 2.599) 2.599 3.600 ( 0.000 0.000 2.599) 2.599 3.613 ( 0.000 0.000 1.594) 1.594 3.631 ( -0.000 -0.000 2.098) 2.098 3.631 ( 0.000 0.000 2.098) 2.098 3.635 ( 0.000 0.000 1.667) 1.667 3.636 ( 0.000 0.000 0.521) 0.521 3.645 ( 0.000 0.000 0.142) 0.142 3.645 ( 0.000 0.000 0.142) 0.142 3.664 ( 0.000 0.000 1.189) 1.189 3.664 ( 0.000 0.000 1.189) 1.189 3.667 ( 0.000 0.000 -0.782) 0.782 3.682 ( 0.000 0.000 4.349) 4.349 3.700 ( 0.000 0.000 3.723) 3.723 3.863 ( 0.000 0.000 -4.683) 4.683 3.863 ( 0.000 0.000 -4.683) 4.683 3.877 ( -0.000 -0.000 -3.805) 3.805 3.908 ( -0.000 -0.000 -5.179) 5.179 4.260 ( 0.000 0.000 1.266) 1.266 4.279 ( 0.000 0.000 0.474) 0.474 4.284 ( 0.000 0.000 0.357) 0.357 4.284 ( 0.000 0.000 0.357) 0.357 4.296 ( 0.000 0.000 -0.425) 0.425 4.307 ( 0.000 0.000 -0.635) 0.635 4.346 ( 0.000 0.000 1.165) 1.165 4.358 ( -0.000 -0.000 0.494) 0.494 4.358 ( 0.000 0.000 0.494) 0.494 4.360 ( 0.000 0.000 0.275) 0.275 4.382 ( 0.000 0.000 0.278) 0.278 4.382 ( 0.000 0.000 0.278) 0.278 4.385 ( -0.000 -0.000 -0.470) 0.470 4.390 ( -0.000 -0.000 -0.651) 0.651 4.395 ( 0.000 0.000 -0.231) 0.231 4.395 ( 0.000 0.000 -0.231) 0.231 4.431 ( 0.000 0.000 1.930) 1.930 4.459 ( 0.000 0.000 0.725) 0.725 4.462 ( -0.000 -0.000 0.794) 0.794 4.462 ( 0.000 0.000 0.794) 0.794 4.476 ( 0.000 0.000 0.532) 0.532 4.501 ( 0.000 0.000 0.923) 0.923 4.501 ( 0.000 0.000 0.923) 0.923 4.507 ( 0.000 0.000 -0.247) 0.247 5.916 ( 0.000 0.000 0.791) 0.791 5.924 ( 0.000 0.000 0.446) 0.446 5.928 ( 0.000 0.000 0.299) 0.299 5.928 ( 0.000 0.000 0.299) 0.299 5.933 ( 0.000 0.000 0.106) 0.106 5.943 ( 0.000 0.000 -0.408) 0.408 5.965 ( 0.000 0.000 0.087) 0.087 5.965 ( 0.000 0.000 0.087) 0.087 9.845 ( -0.000 -0.000 3.237) 3.237 9.859 ( 0.000 0.000 1.209) 1.209 9.859 ( 0.000 0.000 1.209) 1.209 9.868 ( 0.000 0.000 0.802) 0.802 9.868 ( 0.000 0.000 0.802) 0.802 9.900 ( 0.000 0.000 0.908) 0.908 9.904 ( -0.000 -0.000 0.557) 0.557 9.904 ( -0.000 -0.000 0.557) 0.557 9.906 ( 0.000 0.000 0.231) 0.231 9.947 ( 0.000 0.000 -0.995) 0.995 9.954 ( 0.000 0.000 1.967) 1.967 9.980 ( 0.000 0.000 0.787) 0.787 9.982 ( 0.000 0.000 -0.814) 0.814 9.982 ( 0.000 0.000 -0.814) 0.814 10.010 ( 0.000 0.000 -0.995) 0.995 10.010 ( -0.000 -0.000 -0.995) 0.995 10.017 ( 0.000 0.000 -1.081) 1.081 10.031 ( 0.000 0.000 -1.238) 1.238 10.104 ( 0.000 0.000 0.791) 0.791 10.138 ( -0.000 -0.000 -0.824) 0.824 10.138 ( -0.000 -0.000 -0.824) 0.824 10.141 ( 0.000 0.000 -1.375) 1.375 10.144 ( 0.000 0.000 -1.025) 1.025 10.172 ( 0.000 0.000 -2.405) 2.405 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.314 ( -4.715 -4.715 -4.715) 8.167 1.314 ( -4.715 -4.715 -4.715) 8.167 1.314 ( -4.715 -4.715 -4.715) 8.166 1.314 ( 4.715 4.715 4.715) 8.166 1.314 ( 4.715 4.715 4.715) 8.167 1.314 ( 4.715 4.715 4.715) 8.167 1.398 ( -3.355 -3.355 -3.355) 5.810 1.398 ( -3.430 -3.430 -3.430) 5.941 1.398 ( -1.772 -1.772 -1.772) 3.069 1.398 ( 1.772 1.772 1.772) 3.069 1.398 ( 3.430 3.430 3.430) 5.941 1.398 ( 3.355 3.355 3.355) 5.810 1.626 ( -1.432 -1.432 -1.432) 2.480 1.626 ( -1.462 -1.462 -1.462) 2.533 1.626 ( -0.632 -0.632 -0.632) 1.095 1.626 ( 0.632 0.632 0.632) 1.095 1.626 ( 1.462 1.462 1.462) 2.533 1.626 ( 1.432 1.432 1.432) 2.480 1.726 ( -1.481 -1.481 -1.481) 2.565 1.726 ( -1.387 -1.387 -1.387) 2.403 1.726 ( -1.264 -1.264 -1.264) 2.188 1.726 ( 1.264 1.264 1.264) 2.189 1.726 ( 1.387 1.387 1.387) 2.403 1.726 ( 1.481 1.481 1.481) 2.565 1.742 ( -0.000 -0.000 -0.000) 0.000 1.742 ( -0.000 -0.000 -0.000) 0.000 1.742 ( -0.000 -0.000 -0.000) 0.000 1.742 ( -0.000 -0.000 -0.000) 0.000 1.743 ( -0.000 -0.000 -0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.885 ( -1.560 -1.560 -1.560) 2.701 1.885 ( -1.587 -1.587 -1.587) 2.749 1.885 ( -1.155 -1.155 -1.155) 2.000 1.885 ( 1.155 1.155 1.155) 2.000 1.885 ( 1.587 1.587 1.587) 2.749 1.885 ( 1.560 1.560 1.560) 2.701 1.969 ( -1.837 -1.837 -1.837) 3.183 1.969 ( -1.879 -1.879 -1.879) 3.254 1.969 ( -0.977 -0.977 -0.977) 1.692 1.969 ( 0.977 0.977 0.977) 1.692 1.969 ( 1.879 1.879 1.879) 3.254 1.969 ( 1.837 1.837 1.837) 3.183 2.056 ( -1.307 -1.307 -1.307) 2.264 2.056 ( -1.310 -1.310 -1.310) 2.269 2.056 ( -1.249 -1.249 -1.249) 2.163 2.056 ( 1.249 1.249 1.249) 2.163 2.056 ( 1.310 1.310 1.310) 2.269 2.056 ( 1.307 1.307 1.307) 2.264 2.059 ( -0.000 -0.000 -0.000) 0.000 2.059 ( -0.000 -0.000 -0.000) 0.000 2.059 ( -0.000 -0.000 -0.000) 0.000 2.059 ( -0.000 -0.000 -0.000) 0.000 2.105 ( -1.477 -1.477 -1.477) 2.557 2.105 ( -1.485 -1.485 -1.485) 2.572 2.105 ( -1.345 -1.345 -1.345) 2.329 2.105 ( 1.345 1.345 1.345) 2.329 2.105 ( 1.485 1.485 1.485) 2.572 2.105 ( 1.477 1.477 1.477) 2.557 2.139 ( -0.000 -0.000 -0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.199 ( -2.133 -2.133 -2.133) 3.694 2.199 ( -1.743 -1.743 -1.743) 3.018 2.199 ( -1.537 -1.537 -1.537) 2.662 2.199 ( 1.537 1.537 1.537) 2.662 2.199 ( 1.743 1.743 1.743) 3.018 2.199 ( 2.133 2.133 2.133) 3.694 2.232 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.382 ( -0.872 -0.872 -0.872) 1.510 2.382 ( -0.885 -0.885 -0.885) 1.533 2.382 ( -0.228 -0.228 -0.228) 0.394 2.382 ( 0.228 0.228 0.228) 0.394 2.382 ( 0.885 0.885 0.885) 1.533 2.382 ( 0.872 0.872 0.872) 1.510 2.546 ( -2.320 -2.320 -2.320) 4.019 2.546 ( -1.291 -1.291 -1.291) 2.236 2.546 ( -1.222 -1.222 -1.222) 2.117 2.546 ( 1.222 1.222 1.222) 2.117 2.546 ( 1.291 1.291 1.291) 2.236 2.546 ( 2.320 2.320 2.320) 4.019 2.571 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.726 ( -1.547 -1.547 -1.547) 2.680 2.726 ( -0.865 -0.865 -0.865) 1.498 2.726 ( -0.817 -0.817 -0.817) 1.416 2.726 ( 0.817 0.817 0.817) 1.416 2.726 ( 0.865 0.865 0.865) 1.498 2.726 ( 1.547 1.547 1.547) 2.680 2.731 ( -0.000 -0.000 -0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.877 ( -1.024 -1.024 -1.024) 1.774 2.877 ( -1.044 -1.044 -1.044) 1.808 2.877 ( -0.729 -0.729 -0.729) 1.262 2.877 ( 0.729 0.729 0.729) 1.262 2.877 ( 1.044 1.044 1.044) 1.808 2.877 ( 1.024 1.024 1.024) 1.774 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.981 ( -0.625 -0.625 -0.625) 1.083 2.981 ( -0.635 -0.635 -0.635) 1.100 2.981 ( -0.182 -0.182 -0.182) 0.316 2.981 ( 0.182 0.182 0.182) 0.316 2.981 ( 0.635 0.635 0.635) 1.100 2.981 ( 0.625 0.625 0.625) 1.083 3.079 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.116 ( -1.339 -1.339 -1.339) 2.320 3.116 ( -1.192 -1.192 -1.192) 2.064 3.116 ( -1.064 -1.064 -1.064) 1.842 3.116 ( 1.064 1.064 1.064) 1.842 3.116 ( 1.192 1.192 1.192) 2.064 3.116 ( 1.339 1.339 1.339) 2.320 3.338 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.368 ( -0.379 -0.379 -0.379) 0.657 3.368 ( -0.379 -0.379 -0.379) 0.657 3.368 ( -0.379 -0.379 -0.379) 0.656 3.368 ( 0.379 0.379 0.379) 0.656 3.368 ( 0.379 0.379 0.379) 0.657 3.368 ( 0.379 0.379 0.379) 0.657 3.416 ( -0.971 -0.971 -0.971) 1.681 3.416 ( -0.577 -0.577 -0.577) 1.000 3.416 ( -0.535 -0.535 -0.535) 0.927 3.416 ( 0.535 0.535 0.535) 0.927 3.416 ( 0.577 0.577 0.577) 1.000 3.416 ( 0.971 0.971 0.971) 1.681 3.501 ( -0.782 -0.782 -0.782) 1.354 3.501 ( -0.785 -0.785 -0.785) 1.360 3.501 ( -0.720 -0.720 -0.720) 1.247 3.501 ( 0.720 0.720 0.720) 1.247 3.501 ( 0.785 0.785 0.785) 1.360 3.501 ( 0.782 0.782 0.782) 1.354 3.636 ( -0.000 -0.000 -0.000) 0.000 3.636 ( -0.000 -0.000 -0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.643 ( -0.547 -0.547 -0.547) 0.948 3.643 ( -0.548 -0.548 -0.548) 0.950 3.643 ( -0.524 -0.524 -0.524) 0.907 3.643 ( 0.524 0.524 0.524) 0.907 3.643 ( 0.548 0.548 0.548) 0.950 3.643 ( 0.547 0.547 0.547) 0.948 3.711 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.792 ( -3.692 -3.692 -3.692) 6.395 3.792 ( -2.011 -2.011 -2.011) 3.482 3.792 ( -1.918 -1.918 -1.918) 3.321 3.792 ( 1.918 1.918 1.918) 3.321 3.792 ( 2.011 2.011 2.011) 3.482 3.792 ( 3.692 3.692 3.692) 6.395 4.288 ( -0.525 -0.525 -0.525) 0.909 4.288 ( -0.534 -0.534 -0.534) 0.925 4.288 ( -0.383 -0.383 -0.383) 0.663 4.288 ( 0.383 0.383 0.383) 0.663 4.288 ( 0.534 0.534 0.534) 0.925 4.288 ( 0.525 0.525 0.525) 0.909 4.370 ( -0.529 -0.529 -0.529) 0.916 4.370 ( -0.540 -0.540 -0.540) 0.934 4.370 ( -0.213 -0.213 -0.213) 0.369 4.370 ( 0.213 0.213 0.213) 0.369 4.370 ( 0.540 0.540 0.540) 0.934 4.370 ( 0.529 0.529 0.529) 0.916 4.385 ( -0.000 -0.000 -0.000) 0.000 4.385 ( -0.000 -0.000 -0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.478 ( -0.850 -0.850 -0.850) 1.473 4.478 ( -0.857 -0.857 -0.857) 1.485 4.478 ( -0.751 -0.751 -0.751) 1.300 4.478 ( 0.751 0.751 0.751) 1.300 4.478 ( 0.857 0.857 0.857) 1.485 4.478 ( 0.850 0.850 0.850) 1.473 4.507 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 5.931 ( -0.297 -0.297 -0.297) 0.515 5.931 ( -0.303 -0.303 -0.303) 0.525 5.931 ( -0.199 -0.199 -0.199) 0.345 5.931 ( 0.199 0.199 0.199) 0.345 5.931 ( 0.303 0.303 0.303) 0.525 5.931 ( 0.297 0.297 0.297) 0.515 5.966 ( 0.000 0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 9.877 ( 0.000 0.000 0.000) 0.000 9.877 ( 0.000 0.000 0.000) 0.000 9.877 ( 0.000 0.000 0.000) 0.000 9.877 ( 0.000 0.000 0.000) 0.000 9.911 ( -1.006 -1.006 -1.006) 1.743 9.911 ( -1.006 -1.006 -1.006) 1.743 9.911 ( -1.006 -1.006 -1.006) 1.743 9.911 ( 1.006 1.006 1.006) 1.743 9.911 ( 1.006 1.006 1.006) 1.743 9.911 ( 1.006 1.006 1.006) 1.743 9.972 ( 0.000 0.000 0.000) 0.000 9.972 ( 0.000 0.000 0.000) 0.000 9.996 ( -0.947 -0.947 -0.947) 1.640 9.996 ( -0.768 -0.768 -0.768) 1.330 9.996 ( -0.677 -0.677 -0.677) 1.173 9.996 ( 0.677 0.677 0.677) 1.173 9.996 ( 0.768 0.768 0.768) 1.330 9.996 ( 0.947 0.947 0.947) 1.640 10.128 ( -0.636 -0.636 -0.636) 1.101 10.128 ( -0.622 -0.622 -0.622) 1.078 10.128 ( -0.589 -0.589 -0.589) 1.020 10.128 ( 0.589 0.589 0.589) 1.020 10.128 ( 0.622 0.622 0.622) 1.078 10.128 ( 0.636 0.636 0.636) 1.101 =================== 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 10.0 352.022 352.022 352.022 -0.000 -0.000 0.000 3/13824 20.0 35.929 35.929 35.929 -0.000 -0.000 0.000 3/13824 30.0 12.337 12.337 12.337 -0.000 -0.000 0.000 3/13824 40.0 6.795 6.795 6.795 -0.000 -0.000 0.000 3/13824 50.0 4.613 4.613 4.613 -0.000 -0.000 0.000 3/13824 60.0 3.490 3.490 3.490 -0.000 -0.000 0.000 3/13824 70.0 2.813 2.813 2.813 -0.000 -0.000 0.000 3/13824 80.0 2.361 2.361 2.361 -0.000 -0.000 0.000 3/13824 90.0 2.038 2.038 2.038 -0.000 -0.000 0.000 3/13824 100.0 1.795 1.795 1.795 -0.000 -0.000 0.000 3/13824 110.0 1.605 1.605 1.605 -0.000 -0.000 0.000 3/13824 120.0 1.453 1.453 1.453 -0.000 -0.000 0.000 3/13824 130.0 1.327 1.327 1.327 -0.000 -0.000 0.000 3/13824 140.0 1.223 1.223 1.223 -0.000 -0.000 0.000 3/13824 150.0 1.133 1.133 1.133 -0.000 -0.000 0.000 3/13824 160.0 1.057 1.057 1.057 -0.000 -0.000 0.000 3/13824 170.0 0.990 0.990 0.990 -0.000 -0.000 0.000 3/13824 180.0 0.931 0.931 0.931 -0.000 -0.000 0.000 3/13824 190.0 0.879 0.879 0.879 -0.000 -0.000 0.000 3/13824 200.0 0.833 0.833 0.833 -0.000 -0.000 0.000 3/13824 210.0 0.791 0.791 0.791 -0.000 -0.000 0.000 3/13824 220.0 0.754 0.754 0.754 -0.000 -0.000 0.000 3/13824 230.0 0.719 0.719 0.719 -0.000 -0.000 0.000 3/13824 240.0 0.688 0.688 0.688 -0.000 -0.000 0.000 3/13824 250.0 0.660 0.660 0.660 -0.000 -0.000 0.000 3/13824 260.0 0.634 0.634 0.634 -0.000 -0.000 0.000 3/13824 270.0 0.609 0.609 0.609 -0.000 -0.000 0.000 3/13824 280.0 0.587 0.587 0.587 -0.000 -0.000 0.000 3/13824 290.0 0.566 0.566 0.566 -0.000 -0.000 0.000 3/13824 300.0 0.547 0.547 0.547 -0.000 -0.000 0.000 3/13824 310.0 0.529 0.529 0.529 -0.000 -0.000 0.000 3/13824 320.0 0.512 0.512 0.512 -0.000 -0.000 0.000 3/13824 330.0 0.496 0.496 0.496 -0.000 -0.000 0.000 3/13824 340.0 0.481 0.481 0.481 -0.000 -0.000 0.000 3/13824 350.0 0.467 0.467 0.467 -0.000 -0.000 0.000 3/13824 360.0 0.454 0.454 0.454 -0.000 -0.000 0.000 3/13824 370.0 0.442 0.442 0.442 -0.000 -0.000 0.000 3/13824 380.0 0.430 0.430 0.430 -0.000 -0.000 0.000 3/13824 390.0 0.419 0.419 0.419 -0.000 -0.000 0.000 3/13824 400.0 0.408 0.408 0.408 -0.000 -0.000 0.000 3/13824 410.0 0.398 0.398 0.398 -0.000 -0.000 0.000 3/13824 420.0 0.389 0.389 0.389 -0.000 -0.000 0.000 3/13824 430.0 0.379 0.379 0.379 -0.000 -0.000 0.000 3/13824 440.0 0.371 0.371 0.371 -0.000 -0.000 0.000 3/13824 450.0 0.362 0.362 0.362 -0.000 -0.000 0.000 3/13824 460.0 0.354 0.354 0.354 -0.000 -0.000 0.000 3/13824 470.0 0.347 0.347 0.347 -0.000 -0.000 0.000 3/13824 480.0 0.340 0.340 0.340 -0.000 -0.000 0.000 3/13824 490.0 0.333 0.333 0.333 -0.000 -0.000 0.000 3/13824 500.0 0.326 0.326 0.326 -0.000 -0.000 0.000 3/13824 510.0 0.319 0.319 0.319 -0.000 -0.000 0.000 3/13824 520.0 0.313 0.313 0.313 -0.000 -0.000 0.000 3/13824 530.0 0.307 0.307 0.307 -0.000 -0.000 0.000 3/13824 540.0 0.302 0.302 0.302 -0.000 -0.000 0.000 3/13824 550.0 0.296 0.296 0.296 -0.000 -0.000 0.000 3/13824 560.0 0.291 0.291 0.291 -0.000 -0.000 0.000 3/13824 570.0 0.286 0.286 0.286 -0.000 -0.000 0.000 3/13824 580.0 0.281 0.281 0.281 -0.000 -0.000 0.000 3/13824 590.0 0.276 0.276 0.276 -0.000 -0.000 0.000 3/13824 600.0 0.271 0.271 0.271 -0.000 -0.000 0.000 3/13824 610.0 0.267 0.267 0.267 -0.000 -0.000 0.000 3/13824 620.0 0.262 0.262 0.262 -0.000 -0.000 0.000 3/13824 630.0 0.258 0.258 0.258 -0.000 -0.000 0.000 3/13824 640.0 0.254 0.254 0.254 -0.000 -0.000 0.000 3/13824 650.0 0.250 0.250 0.250 -0.000 -0.000 0.000 3/13824 660.0 0.247 0.247 0.247 -0.000 -0.000 0.000 3/13824 670.0 0.243 0.243 0.243 -0.000 -0.000 0.000 3/13824 680.0 0.239 0.239 0.239 -0.000 -0.000 0.000 3/13824 690.0 0.236 0.236 0.236 -0.000 -0.000 0.000 3/13824 700.0 0.232 0.232 0.232 -0.000 -0.000 0.000 3/13824 710.0 0.229 0.229 0.229 -0.000 -0.000 0.000 3/13824 720.0 0.226 0.226 0.226 -0.000 -0.000 0.000 3/13824 730.0 0.223 0.223 0.223 -0.000 -0.000 0.000 3/13824 740.0 0.220 0.220 0.220 -0.000 -0.000 0.000 3/13824 750.0 0.217 0.217 0.217 -0.000 -0.000 0.000 3/13824 760.0 0.214 0.214 0.214 -0.000 -0.000 0.000 3/13824 770.0 0.211 0.211 0.211 -0.000 -0.000 0.000 3/13824 780.0 0.209 0.209 0.209 -0.000 -0.000 0.000 3/13824 790.0 0.206 0.206 0.206 -0.000 -0.000 0.000 3/13824 800.0 0.203 0.203 0.203 -0.000 -0.000 0.000 3/13824 810.0 0.201 0.201 0.201 -0.000 -0.000 0.000 3/13824 820.0 0.198 0.198 0.198 -0.000 -0.000 0.000 3/13824 830.0 0.196 0.196 0.196 -0.000 -0.000 0.000 3/13824 840.0 0.194 0.194 0.194 -0.000 -0.000 0.000 3/13824 850.0 0.191 0.191 0.191 -0.000 -0.000 0.000 3/13824 860.0 0.189 0.189 0.189 -0.000 -0.000 0.000 3/13824 870.0 0.187 0.187 0.187 -0.000 -0.000 0.000 3/13824 880.0 0.185 0.185 0.185 -0.000 -0.000 0.000 3/13824 890.0 0.183 0.183 0.183 -0.000 -0.000 0.000 3/13824 900.0 0.181 0.181 0.181 -0.000 -0.000 0.000 3/13824 910.0 0.179 0.179 0.179 -0.000 -0.000 0.000 3/13824 920.0 0.177 0.177 0.177 -0.000 -0.000 0.000 3/13824 930.0 0.175 0.175 0.175 -0.000 -0.000 0.000 3/13824 940.0 0.173 0.173 0.173 -0.000 -0.000 0.000 3/13824 950.0 0.171 0.171 0.171 -0.000 -0.000 0.000 3/13824 960.0 0.169 0.169 0.169 -0.000 -0.000 0.000 3/13824 970.0 0.168 0.168 0.168 -0.000 -0.000 0.000 3/13824 980.0 0.166 0.166 0.166 -0.000 -0.000 0.000 3/13824 990.0 0.164 0.164 0.164 -0.000 -0.000 0.000 3/13824 1000.0 0.163 0.163 0.163 -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 00:26:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|