----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:30:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.179691330000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.179691330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179691330000002 Atomic positions (fractional): *1 As 0.05300726901281 0.05300726901281 0.05300726901281 74.922 2 As 0.44699273098719 0.94699273098719 0.55300726901281 74.922 3 As 0.55300726901281 0.44699273098719 0.94699273098719 74.922 4 As 0.94699273098719 0.55300726901281 0.44699273098719 74.922 5 As 0.94699273098719 0.94699273098719 0.94699273098719 74.922 6 As 0.55300726901281 0.05300726901281 0.44699273098719 74.922 7 As 0.44699273098719 0.55300726901281 0.05300726901281 74.922 8 As 0.05300726901281 0.44699273098719 0.55300726901281 74.922 *9 As 0.38937169424882 0.38937169424882 0.38937169424882 74.922 10 As 0.11062830575118 0.61062830575118 0.88937169424882 74.922 11 As 0.88937169424882 0.11062830575118 0.61062830575118 74.922 12 As 0.61062830575118 0.88937169424882 0.11062830575118 74.922 13 As 0.61062830575118 0.61062830575118 0.61062830575118 74.922 14 As 0.88937169424882 0.38937169424882 0.11062830575118 74.922 15 As 0.11062830575118 0.88937169424882 0.38937169424882 74.922 16 As 0.38937169424882 0.11062830575118 0.88937169424882 74.922 *17 Ag 0.20717426943889 0.20717426943889 0.20717426943889 107.868 18 Ag 0.29282573056111 0.79282573056111 0.70717426943889 107.868 19 Ag 0.70717426943889 0.29282573056111 0.79282573056111 107.868 20 Ag 0.79282573056111 0.70717426943889 0.29282573056111 107.868 21 Ag 0.79282573056111 0.79282573056111 0.79282573056111 107.868 22 Ag 0.70717426943889 0.20717426943889 0.29282573056111 107.868 23 Ag 0.29282573056111 0.70717426943889 0.20717426943889 107.868 24 Ag 0.20717426943889 0.29282573056111 0.70717426943889 107.868 *25 I 0.16164483091997 0.55503462174337 0.24944877314560 126.904 26 I 0.24944877314560 0.16164483091997 0.55503462174337 126.904 27 I 0.55503462174337 0.24944877314560 0.16164483091997 126.904 28 I 0.94496537825663 0.75055122685440 0.66164483091997 126.904 29 I 0.74944877314560 0.33835516908003 0.44496537825663 126.904 30 I 0.44496537825663 0.74944877314560 0.33835516908003 126.904 31 I 0.25055122685440 0.83835516908003 0.05503462174337 126.904 32 I 0.75055122685440 0.66164483091997 0.94496537825663 126.904 33 I 0.05503462174337 0.25055122685440 0.83835516908003 126.904 34 I 0.66164483091997 0.94496537825663 0.75055122685440 126.904 35 I 0.83835516908003 0.05503462174337 0.25055122685440 126.904 36 I 0.33835516908003 0.44496537825663 0.74944877314560 126.904 37 I 0.83835516908003 0.44496537825663 0.75055122685440 126.904 38 I 0.75055122685440 0.83835516908003 0.44496537825663 126.904 39 I 0.44496537825663 0.75055122685440 0.83835516908003 126.904 40 I 0.05503462174337 0.24944877314560 0.33835516908003 126.904 41 I 0.25055122685440 0.66164483091997 0.55503462174337 126.904 42 I 0.55503462174337 0.25055122685440 0.66164483091997 126.904 43 I 0.74944877314560 0.16164483091997 0.94496537825663 126.904 44 I 0.24944877314560 0.33835516908003 0.05503462174337 126.904 45 I 0.94496537825663 0.74944877314560 0.16164483091997 126.904 46 I 0.33835516908003 0.05503462174337 0.24944877314560 126.904 47 I 0.16164483091997 0.94496537825663 0.74944877314560 126.904 48 I 0.66164483091997 0.55503462174337 0.25055122685440 126.904 *49 Hg 0.20806691750694 0.41375512344269 0.44436505309820 200.590 50 Hg 0.44436505309820 0.20806691750694 0.41375512344269 200.590 51 Hg 0.41375512344269 0.44436505309820 0.20806691750694 200.590 52 Hg 0.08624487655731 0.55563494690180 0.70806691750694 200.590 53 Hg 0.94436505309820 0.29193308249306 0.58624487655730 200.590 54 Hg 0.58624487655730 0.94436505309820 0.29193308249306 200.590 55 Hg 0.05563494690180 0.79193308249306 0.91375512344270 200.590 56 Hg 0.55563494690180 0.70806691750694 0.08624487655731 200.590 57 Hg 0.91375512344270 0.05563494690180 0.79193308249306 200.590 58 Hg 0.70806691750694 0.08624487655731 0.55563494690180 200.590 59 Hg 0.79193308249306 0.91375512344270 0.05563494690180 200.590 60 Hg 0.29193308249306 0.58624487655730 0.94436505309820 200.590 61 Hg 0.79193308249306 0.58624487655730 0.55563494690180 200.590 62 Hg 0.55563494690180 0.79193308249306 0.58624487655730 200.590 63 Hg 0.58624487655730 0.55563494690180 0.79193308249306 200.590 64 Hg 0.91375512344270 0.44436505309820 0.29193308249306 200.590 65 Hg 0.05563494690180 0.70806691750694 0.41375512344269 200.590 66 Hg 0.41375512344269 0.05563494690180 0.70806691750694 200.590 67 Hg 0.94436505309820 0.20806691750694 0.08624487655731 200.590 68 Hg 0.44436505309820 0.29193308249306 0.91375512344270 200.590 69 Hg 0.08624487655731 0.94436505309820 0.20806691750694 200.590 70 Hg 0.29193308249306 0.91375512344270 0.44436505309820 200.590 71 Hg 0.20806691750694 0.08624487655731 0.94436505309820 200.590 72 Hg 0.70806691750694 0.41375512344269 0.05563494690180 200.590 *73 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 74 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 75 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 76 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.179691330000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.179691330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179691330000002 Atomic positions (fractional): *1 As 0.05300726901281 0.05300726901281 0.05300726901281 74.922 > 1 2 As 0.44699273098719 0.94699273098719 0.55300726901281 74.922 > 2 3 As 0.55300726901281 0.44699273098719 0.94699273098719 74.922 > 3 4 As 0.94699273098719 0.55300726901281 0.44699273098719 74.922 > 4 5 As 0.94699273098719 0.94699273098719 0.94699273098719 74.922 > 5 6 As 0.55300726901281 0.05300726901281 0.44699273098719 74.922 > 6 7 As 0.44699273098719 0.55300726901281 0.05300726901281 74.922 > 7 8 As 0.05300726901281 0.44699273098719 0.55300726901281 74.922 > 8 *9 As 0.38937169424882 0.38937169424882 0.38937169424882 74.922 > 9 10 As 0.11062830575118 0.61062830575118 0.88937169424882 74.922 > 10 11 As 0.88937169424882 0.11062830575118 0.61062830575118 74.922 > 11 12 As 0.61062830575118 0.88937169424882 0.11062830575118 74.922 > 12 13 As 0.61062830575118 0.61062830575118 0.61062830575118 74.922 > 13 14 As 0.88937169424882 0.38937169424882 0.11062830575118 74.922 > 14 15 As 0.11062830575118 0.88937169424882 0.38937169424882 74.922 > 15 16 As 0.38937169424882 0.11062830575118 0.88937169424882 74.922 > 16 *17 Ag 0.20717426943889 0.20717426943889 0.20717426943889 107.868 > 17 18 Ag 0.29282573056111 0.79282573056111 0.70717426943889 107.868 > 18 19 Ag 0.70717426943889 0.29282573056111 0.79282573056111 107.868 > 19 20 Ag 0.79282573056111 0.70717426943889 0.29282573056111 107.868 > 20 21 Ag 0.79282573056111 0.79282573056111 0.79282573056111 107.868 > 21 22 Ag 0.70717426943889 0.20717426943889 0.29282573056111 107.868 > 22 23 Ag 0.29282573056111 0.70717426943889 0.20717426943889 107.868 > 23 24 Ag 0.20717426943889 0.29282573056111 0.70717426943889 107.868 > 24 *25 I 0.16164483091997 0.55503462174337 0.24944877314560 126.904 > 25 26 I 0.24944877314560 0.16164483091997 0.55503462174337 126.904 > 26 27 I 0.55503462174337 0.24944877314560 0.16164483091997 126.904 > 27 28 I 0.94496537825663 0.75055122685440 0.66164483091997 126.904 > 28 29 I 0.74944877314560 0.33835516908003 0.44496537825663 126.904 > 29 30 I 0.44496537825663 0.74944877314560 0.33835516908003 126.904 > 30 31 I 0.25055122685440 0.83835516908003 0.05503462174337 126.904 > 31 32 I 0.75055122685440 0.66164483091997 0.94496537825663 126.904 > 32 33 I 0.05503462174337 0.25055122685440 0.83835516908003 126.904 > 33 34 I 0.66164483091997 0.94496537825663 0.75055122685440 126.904 > 34 35 I 0.83835516908003 0.05503462174337 0.25055122685440 126.904 > 35 36 I 0.33835516908003 0.44496537825663 0.74944877314560 126.904 > 36 37 I 0.83835516908003 0.44496537825663 0.75055122685440 126.904 > 37 38 I 0.75055122685440 0.83835516908003 0.44496537825663 126.904 > 38 39 I 0.44496537825663 0.75055122685440 0.83835516908003 126.904 > 39 40 I 0.05503462174337 0.24944877314560 0.33835516908003 126.904 > 40 41 I 0.25055122685440 0.66164483091997 0.55503462174337 126.904 > 41 42 I 0.55503462174337 0.25055122685440 0.66164483091997 126.904 > 42 43 I 0.74944877314560 0.16164483091997 0.94496537825663 126.904 > 43 44 I 0.24944877314560 0.33835516908003 0.05503462174337 126.904 > 44 45 I 0.94496537825663 0.74944877314560 0.16164483091997 126.904 > 45 46 I 0.33835516908003 0.05503462174337 0.24944877314560 126.904 > 46 47 I 0.16164483091997 0.94496537825663 0.74944877314560 126.904 > 47 48 I 0.66164483091997 0.55503462174337 0.25055122685440 126.904 > 48 *49 Hg 0.20806691750694 0.41375512344269 0.44436505309820 200.590 > 49 50 Hg 0.44436505309820 0.20806691750694 0.41375512344269 200.590 > 50 51 Hg 0.41375512344269 0.44436505309820 0.20806691750694 200.590 > 51 52 Hg 0.08624487655731 0.55563494690180 0.70806691750694 200.590 > 52 53 Hg 0.94436505309820 0.29193308249306 0.58624487655730 200.590 > 53 54 Hg 0.58624487655730 0.94436505309820 0.29193308249306 200.590 > 54 55 Hg 0.05563494690180 0.79193308249306 0.91375512344270 200.590 > 55 56 Hg 0.55563494690180 0.70806691750694 0.08624487655731 200.590 > 56 57 Hg 0.91375512344270 0.05563494690180 0.79193308249306 200.590 > 57 58 Hg 0.70806691750694 0.08624487655731 0.55563494690180 200.590 > 58 59 Hg 0.79193308249306 0.91375512344270 0.05563494690180 200.590 > 59 60 Hg 0.29193308249306 0.58624487655730 0.94436505309820 200.590 > 60 61 Hg 0.79193308249306 0.58624487655730 0.55563494690180 200.590 > 61 62 Hg 0.55563494690180 0.79193308249306 0.58624487655730 200.590 > 62 63 Hg 0.58624487655730 0.55563494690180 0.79193308249306 200.590 > 63 64 Hg 0.91375512344270 0.44436505309820 0.29193308249306 200.590 > 64 65 Hg 0.05563494690180 0.70806691750694 0.41375512344269 200.590 > 65 66 Hg 0.41375512344269 0.05563494690180 0.70806691750694 200.590 > 66 67 Hg 0.94436505309820 0.20806691750694 0.08624487655731 200.590 > 67 68 Hg 0.44436505309820 0.29193308249306 0.91375512344270 200.590 > 68 69 Hg 0.08624487655731 0.94436505309820 0.20806691750694 200.590 > 69 70 Hg 0.29193308249306 0.91375512344270 0.44436505309820 200.590 > 70 71 Hg 0.20806691750694 0.08624487655731 0.94436505309820 200.590 > 71 72 Hg 0.70806691750694 0.41375512344269 0.05563494690180 200.590 > 72 *73 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 74 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 74 75 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 75 76 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 76 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.179691330000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.179691330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179691330000002 Atomic positions (fractional): *1 As 0.05300726901281 0.05300726901281 0.05300726901281 74.922 > 1 2 As 0.44699273098719 0.94699273098719 0.55300726901281 74.922 > 2 3 As 0.55300726901281 0.44699273098719 0.94699273098719 74.922 > 3 4 As 0.94699273098719 0.55300726901281 0.44699273098719 74.922 > 4 5 As 0.94699273098719 0.94699273098719 0.94699273098719 74.922 > 5 6 As 0.55300726901281 0.05300726901281 0.44699273098719 74.922 > 6 7 As 0.44699273098719 0.55300726901281 0.05300726901281 74.922 > 7 8 As 0.05300726901281 0.44699273098719 0.55300726901281 74.922 > 8 *9 As 0.38937169424882 0.38937169424882 0.38937169424882 74.922 > 9 10 As 0.11062830575118 0.61062830575118 0.88937169424882 74.922 > 10 11 As 0.88937169424882 0.11062830575118 0.61062830575118 74.922 > 11 12 As 0.61062830575118 0.88937169424882 0.11062830575118 74.922 > 12 13 As 0.61062830575118 0.61062830575118 0.61062830575118 74.922 > 13 14 As 0.88937169424882 0.38937169424882 0.11062830575118 74.922 > 14 15 As 0.11062830575118 0.88937169424882 0.38937169424882 74.922 > 15 16 As 0.38937169424882 0.11062830575118 0.88937169424882 74.922 > 16 *17 Ag 0.20717426943889 0.20717426943889 0.20717426943889 107.868 > 17 18 Ag 0.29282573056111 0.79282573056111 0.70717426943889 107.868 > 18 19 Ag 0.70717426943889 0.29282573056111 0.79282573056111 107.868 > 19 20 Ag 0.79282573056111 0.70717426943889 0.29282573056111 107.868 > 20 21 Ag 0.79282573056111 0.79282573056111 0.79282573056111 107.868 > 21 22 Ag 0.70717426943889 0.20717426943889 0.29282573056111 107.868 > 22 23 Ag 0.29282573056111 0.70717426943889 0.20717426943889 107.868 > 23 24 Ag 0.20717426943889 0.29282573056111 0.70717426943889 107.868 > 24 *25 I 0.16164483091997 0.55503462174337 0.24944877314560 126.904 > 25 26 I 0.24944877314560 0.16164483091997 0.55503462174337 126.904 > 26 27 I 0.55503462174337 0.24944877314560 0.16164483091997 126.904 > 27 28 I 0.94496537825663 0.75055122685440 0.66164483091997 126.904 > 28 29 I 0.74944877314560 0.33835516908003 0.44496537825663 126.904 > 29 30 I 0.44496537825663 0.74944877314560 0.33835516908003 126.904 > 30 31 I 0.25055122685440 0.83835516908003 0.05503462174337 126.904 > 31 32 I 0.75055122685440 0.66164483091997 0.94496537825663 126.904 > 32 33 I 0.05503462174337 0.25055122685440 0.83835516908003 126.904 > 33 34 I 0.66164483091997 0.94496537825663 0.75055122685440 126.904 > 34 35 I 0.83835516908003 0.05503462174337 0.25055122685440 126.904 > 35 36 I 0.33835516908003 0.44496537825663 0.74944877314560 126.904 > 36 37 I 0.83835516908003 0.44496537825663 0.75055122685440 126.904 > 37 38 I 0.75055122685440 0.83835516908003 0.44496537825663 126.904 > 38 39 I 0.44496537825663 0.75055122685440 0.83835516908003 126.904 > 39 40 I 0.05503462174337 0.24944877314560 0.33835516908003 126.904 > 40 41 I 0.25055122685440 0.66164483091997 0.55503462174337 126.904 > 41 42 I 0.55503462174337 0.25055122685440 0.66164483091997 126.904 > 42 43 I 0.74944877314560 0.16164483091997 0.94496537825663 126.904 > 43 44 I 0.24944877314560 0.33835516908003 0.05503462174337 126.904 > 44 45 I 0.94496537825663 0.74944877314560 0.16164483091997 126.904 > 45 46 I 0.33835516908003 0.05503462174337 0.24944877314560 126.904 > 46 47 I 0.16164483091997 0.94496537825663 0.74944877314560 126.904 > 47 48 I 0.66164483091997 0.55503462174337 0.25055122685440 126.904 > 48 *49 Hg 0.20806691750694 0.41375512344269 0.44436505309820 200.590 > 49 50 Hg 0.44436505309820 0.20806691750694 0.41375512344269 200.590 > 50 51 Hg 0.41375512344269 0.44436505309820 0.20806691750694 200.590 > 51 52 Hg 0.08624487655731 0.55563494690180 0.70806691750694 200.590 > 52 53 Hg 0.94436505309820 0.29193308249306 0.58624487655730 200.590 > 53 54 Hg 0.58624487655730 0.94436505309820 0.29193308249306 200.590 > 54 55 Hg 0.05563494690180 0.79193308249306 0.91375512344270 200.590 > 55 56 Hg 0.55563494690180 0.70806691750694 0.08624487655731 200.590 > 56 57 Hg 0.91375512344270 0.05563494690180 0.79193308249306 200.590 > 57 58 Hg 0.70806691750694 0.08624487655731 0.55563494690180 200.590 > 58 59 Hg 0.79193308249306 0.91375512344270 0.05563494690180 200.590 > 59 60 Hg 0.29193308249306 0.58624487655730 0.94436505309820 200.590 > 60 61 Hg 0.79193308249306 0.58624487655730 0.55563494690180 200.590 > 61 62 Hg 0.55563494690180 0.79193308249306 0.58624487655730 200.590 > 62 63 Hg 0.58624487655730 0.55563494690180 0.79193308249306 200.590 > 63 64 Hg 0.91375512344270 0.44436505309820 0.29193308249306 200.590 > 64 65 Hg 0.05563494690180 0.70806691750694 0.41375512344269 200.590 > 65 66 Hg 0.41375512344269 0.05563494690180 0.70806691750694 200.590 > 66 67 Hg 0.94436505309820 0.20806691750694 0.08624487655731 200.590 > 67 68 Hg 0.44436505309820 0.29193308249306 0.91375512344270 200.590 > 68 69 Hg 0.08624487655731 0.94436505309820 0.20806691750694 200.590 > 69 70 Hg 0.29193308249306 0.91375512344270 0.44436505309820 200.590 > 70 71 Hg 0.20806691750694 0.08624487655731 0.94436505309820 200.590 > 71 72 Hg 0.70806691750694 0.41375512344269 0.05563494690180 200.590 > 72 *73 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 74 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 74 75 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 75 76 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.9489841 0.0000000 0.0000000 0.0000000 10.9489841 0.0000000 0.0000000 0.0000000 10.9489841 -------------------------- Born effective charges -------------------------- 1 As -0.5315658 0.2360120 0.1154191 0.1154191 -0.5315658 0.2360120 0.2360120 0.1154191 -0.5315658 2 As -0.5315658 0.2360120 -0.1154191 0.1154191 -0.5315658 -0.2360120 -0.2360120 -0.1154191 -0.5315658 3 As -0.5315658 -0.2360120 -0.1154191 -0.1154191 -0.5315658 0.2360120 -0.2360120 0.1154191 -0.5315658 4 As -0.5315658 -0.2360120 0.1154191 -0.1154191 -0.5315658 -0.2360120 0.2360120 -0.1154191 -0.5315658 5 As -0.5315658 0.2360120 0.1154191 0.1154191 -0.5315658 0.2360120 0.2360120 0.1154191 -0.5315658 6 As -0.5315658 0.2360120 -0.1154191 0.1154191 -0.5315658 -0.2360120 -0.2360120 -0.1154191 -0.5315658 7 As -0.5315658 -0.2360120 -0.1154191 -0.1154191 -0.5315658 0.2360120 -0.2360120 0.1154191 -0.5315658 8 As -0.5315658 -0.2360120 0.1154191 -0.1154191 -0.5315658 -0.2360120 0.2360120 -0.1154191 -0.5315658 9 As -0.7063713 -0.0457995 -0.0616347 -0.0616347 -0.7063713 -0.0457995 -0.0457995 -0.0616347 -0.7063713 10 As -0.7063713 -0.0457995 0.0616347 -0.0616347 -0.7063713 0.0457995 0.0457995 0.0616347 -0.7063713 11 As -0.7063713 0.0457995 0.0616347 0.0616347 -0.7063713 -0.0457995 0.0457995 -0.0616347 -0.7063713 12 As -0.7063713 0.0457995 -0.0616347 0.0616347 -0.7063713 0.0457995 -0.0457995 0.0616347 -0.7063713 13 As -0.7063713 -0.0457995 -0.0616347 -0.0616347 -0.7063713 -0.0457995 -0.0457995 -0.0616347 -0.7063713 14 As -0.7063713 -0.0457995 0.0616347 -0.0616347 -0.7063713 0.0457995 0.0457995 0.0616347 -0.7063713 15 As -0.7063713 0.0457995 0.0616347 0.0616347 -0.7063713 -0.0457995 0.0457995 -0.0616347 -0.7063713 16 As -0.7063713 0.0457995 -0.0616347 0.0616347 -0.7063713 0.0457995 -0.0457995 0.0616347 -0.7063713 17 Ag 1.0323968 -0.3938500 -0.5238195 -0.5238195 1.0323968 -0.3938500 -0.3938500 -0.5238195 1.0323968 18 Ag 1.0323968 -0.3938500 0.5238195 -0.5238195 1.0323968 0.3938500 0.3938500 0.5238195 1.0323968 19 Ag 1.0323968 0.3938500 0.5238195 0.5238195 1.0323968 -0.3938500 0.3938500 -0.5238195 1.0323968 20 Ag 1.0323968 0.3938500 -0.5238195 0.5238195 1.0323968 0.3938500 -0.3938500 0.5238195 1.0323968 21 Ag 1.0323968 -0.3938500 -0.5238195 -0.5238195 1.0323968 -0.3938500 -0.3938500 -0.5238195 1.0323968 22 Ag 1.0323968 -0.3938500 0.5238195 -0.5238195 1.0323968 0.3938500 0.3938500 0.5238195 1.0323968 23 Ag 1.0323968 0.3938500 0.5238195 0.5238195 1.0323968 -0.3938500 0.3938500 -0.5238195 1.0323968 24 Ag 1.0323968 0.3938500 -0.5238195 0.5238195 1.0323968 0.3938500 -0.3938500 0.5238195 1.0323968 25 I -2.1480436 0.2546091 0.3119487 0.1300070 -1.7134802 0.4605292 0.2677175 0.2391236 -2.1116357 26 I -2.1116357 0.2677175 0.2391236 0.3119487 -2.1480436 0.2546091 0.4605292 0.1300070 -1.7134802 27 I -1.7134802 0.4605292 0.1300070 0.2391236 -2.1116357 0.2677175 0.2546091 0.3119487 -2.1480436 28 I -1.7134802 0.4605292 -0.1300070 0.2391236 -2.1116357 -0.2677175 -0.2546091 -0.3119487 -2.1480436 29 I -2.1116357 -0.2677175 -0.2391236 -0.3119487 -2.1480436 0.2546091 -0.4605292 0.1300070 -1.7134802 30 I -1.7134802 -0.4605292 0.1300070 -0.2391236 -2.1116357 -0.2677175 0.2546091 -0.3119487 -2.1480436 31 I -2.1116357 0.2677175 -0.2391236 0.3119487 -2.1480436 -0.2546091 -0.4605292 -0.1300070 -1.7134802 32 I -2.1116357 -0.2677175 0.2391236 -0.3119487 -2.1480436 -0.2546091 0.4605292 -0.1300070 -1.7134802 33 I -1.7134802 -0.4605292 -0.1300070 -0.2391236 -2.1116357 0.2677175 -0.2546091 0.3119487 -2.1480436 34 I -2.1480436 -0.2546091 -0.3119487 -0.1300070 -1.7134802 0.4605292 -0.2677175 0.2391236 -2.1116357 35 I -2.1480436 -0.2546091 0.3119487 -0.1300070 -1.7134802 -0.4605292 0.2677175 -0.2391236 -2.1116357 36 I -2.1480436 0.2546091 -0.3119487 0.1300070 -1.7134802 -0.4605292 -0.2677175 -0.2391236 -2.1116357 37 I -2.1480436 0.2546091 0.3119487 0.1300070 -1.7134802 0.4605292 0.2677175 0.2391236 -2.1116357 38 I -2.1116357 0.2677175 0.2391236 0.3119487 -2.1480436 0.2546091 0.4605292 0.1300070 -1.7134802 39 I -1.7134802 0.4605292 0.1300070 0.2391236 -2.1116357 0.2677175 0.2546091 0.3119487 -2.1480436 40 I -1.7134802 0.4605292 -0.1300070 0.2391236 -2.1116357 -0.2677175 -0.2546091 -0.3119487 -2.1480436 41 I -2.1116357 -0.2677175 -0.2391236 -0.3119487 -2.1480436 0.2546091 -0.4605292 0.1300070 -1.7134802 42 I -1.7134802 -0.4605292 0.1300070 -0.2391236 -2.1116357 -0.2677175 0.2546091 -0.3119487 -2.1480436 43 I -2.1116357 0.2677175 -0.2391236 0.3119487 -2.1480436 -0.2546091 -0.4605292 -0.1300070 -1.7134802 44 I -2.1116357 -0.2677175 0.2391236 -0.3119487 -2.1480436 -0.2546091 0.4605292 -0.1300070 -1.7134802 45 I -1.7134802 -0.4605292 -0.1300070 -0.2391236 -2.1116357 0.2677175 -0.2546091 0.3119487 -2.1480436 46 I -2.1480436 -0.2546091 -0.3119487 -0.1300070 -1.7134802 0.4605292 -0.2677175 0.2391236 -2.1116357 47 I -2.1480436 -0.2546091 0.3119487 -0.1300070 -1.7134802 -0.4605292 0.2677175 -0.2391236 -2.1116357 48 I -2.1480436 0.2546091 -0.3119487 0.1300070 -1.7134802 -0.4605292 -0.2677175 -0.2391236 -2.1116357 49 Hg 2.5290357 -0.3781354 -0.2880505 -0.2503838 1.4733407 -0.2588754 -0.2702938 0.1763533 1.5585361 50 Hg 1.5585361 -0.2702938 0.1763533 -0.2880505 2.5290357 -0.3781354 -0.2588754 -0.2503838 1.4733407 51 Hg 1.4733407 -0.2588754 -0.2503838 0.1763533 1.5585361 -0.2702938 -0.3781354 -0.2880505 2.5290357 52 Hg 1.4733407 -0.2588754 0.2503838 0.1763533 1.5585361 0.2702938 0.3781354 0.2880505 2.5290357 53 Hg 1.5585361 0.2702938 -0.1763533 0.2880505 2.5290357 -0.3781354 0.2588754 -0.2503838 1.4733407 54 Hg 1.4733407 0.2588754 -0.2503838 -0.1763533 1.5585361 0.2702938 -0.3781354 0.2880505 2.5290357 55 Hg 1.5585361 -0.2702938 -0.1763533 -0.2880505 2.5290357 0.3781354 0.2588754 0.2503838 1.4733407 56 Hg 1.5585361 0.2702938 0.1763533 0.2880505 2.5290357 0.3781354 -0.2588754 0.2503838 1.4733407 57 Hg 1.4733407 0.2588754 0.2503838 -0.1763533 1.5585361 -0.2702938 0.3781354 -0.2880505 2.5290357 58 Hg 2.5290357 0.3781354 0.2880505 0.2503838 1.4733407 -0.2588754 0.2702938 0.1763533 1.5585361 59 Hg 2.5290357 0.3781354 -0.2880505 0.2503838 1.4733407 0.2588754 -0.2702938 -0.1763533 1.5585361 60 Hg 2.5290357 -0.3781354 0.2880505 -0.2503838 1.4733407 0.2588754 0.2702938 -0.1763533 1.5585361 61 Hg 2.5290357 -0.3781354 -0.2880505 -0.2503838 1.4733407 -0.2588754 -0.2702938 0.1763533 1.5585361 62 Hg 1.5585361 -0.2702938 0.1763533 -0.2880505 2.5290357 -0.3781354 -0.2588754 -0.2503838 1.4733407 63 Hg 1.4733407 -0.2588754 -0.2503838 0.1763533 1.5585361 -0.2702938 -0.3781354 -0.2880505 2.5290357 64 Hg 1.4733407 -0.2588754 0.2503838 0.1763533 1.5585361 0.2702938 0.3781354 0.2880505 2.5290357 65 Hg 1.5585361 0.2702938 -0.1763533 0.2880505 2.5290357 -0.3781354 0.2588754 -0.2503838 1.4733407 66 Hg 1.4733407 0.2588754 -0.2503838 -0.1763533 1.5585361 0.2702938 -0.3781354 0.2880505 2.5290357 67 Hg 1.5585361 -0.2702938 -0.1763533 -0.2880505 2.5290357 0.3781354 0.2588754 0.2503838 1.4733407 68 Hg 1.5585361 0.2702938 0.1763533 0.2880505 2.5290357 0.3781354 -0.2588754 0.2503838 1.4733407 69 Hg 1.4733407 0.2588754 0.2503838 -0.1763533 1.5585361 -0.2702938 0.3781354 -0.2880505 2.5290357 70 Hg 2.5290357 0.3781354 0.2880505 0.2503838 1.4733407 -0.2588754 0.2702938 0.1763533 1.5585361 71 Hg 2.5290357 0.3781354 -0.2880505 0.2503838 1.4733407 0.2588754 -0.2702938 -0.1763533 1.5585361 72 Hg 2.5290357 -0.3781354 0.2880505 -0.2503838 1.4733407 0.2588754 0.2702938 -0.1763533 1.5585361 73 Hg 1.2355745 0.5650547 0.7368870 0.7368870 1.2355745 0.5650547 0.5650547 0.7368870 1.2355745 74 Hg 1.2355745 0.5650547 -0.7368870 0.7368870 1.2355745 -0.5650547 -0.5650547 -0.7368870 1.2355745 75 Hg 1.2355745 -0.5650547 -0.7368870 -0.7368870 1.2355745 0.5650547 -0.5650547 0.7368870 1.2355745 76 Hg 1.2355745 -0.5650547 0.7368870 -0.7368870 1.2355745 -0.5650547 0.5650547 -0.7368870 1.2355745 ---------------------------------------------------------------------------- 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: 228/228 Permutation basis: 25878/25878 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1124 Number of blocks in projector: 1124 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: 724 Use submatrix version of eigh solver. (1) Block: 500 / 724 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 724 / 724 (1) 210 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 400 Use standard eigh solver. Tree of FC basis block matrices: - (1124, 1094), data: False |-- (400, 390), data: True |-- (724, 704), data: False |-- (724, 14), data: (724, 34) @ (34, 14) |-- (224, 210), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 76 / 76 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.871 Solver_block: 200 / 400 - Time: 0.883 Solver_block: 300 / 400 - Time: 0.882 Solver_block: 400 / 400 - Time: 0.880 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.538 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 228/228 Permutation basis: 25878/25878 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1124 Number of blocks in projector: 1124 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: 724 Use submatrix version of eigh solver. (1) Block: 500 / 724 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 724 / 724 (1) 210 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 400 Use standard eigh solver. Tree of FC basis block matrices: - (1124, 1094), data: False |-- (400, 390), data: True |-- (724, 704), data: False |-- (724, 14), data: (724, 34) @ (34, 14) |-- (224, 210), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:30:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:30:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.179691330000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.179691330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179691330000002 Atomic positions (fractional): 1 As 0.05300726901281 0.05300726901281 0.05300726901281 74.922 2 As 0.44699273098719 0.94699273098719 0.55300726901281 74.922 3 As 0.55300726901281 0.44699273098719 0.94699273098719 74.922 4 As 0.94699273098719 0.55300726901281 0.44699273098719 74.922 5 As 0.94699273098719 0.94699273098719 0.94699273098719 74.922 6 As 0.55300726901281 0.05300726901281 0.44699273098719 74.922 7 As 0.44699273098719 0.55300726901281 0.05300726901281 74.922 8 As 0.05300726901281 0.44699273098719 0.55300726901281 74.922 9 As 0.38937169424882 0.38937169424882 0.38937169424882 74.922 10 As 0.11062830575118 0.61062830575118 0.88937169424882 74.922 11 As 0.88937169424882 0.11062830575118 0.61062830575118 74.922 12 As 0.61062830575118 0.88937169424882 0.11062830575118 74.922 13 As 0.61062830575118 0.61062830575118 0.61062830575118 74.922 14 As 0.88937169424882 0.38937169424882 0.11062830575118 74.922 15 As 0.11062830575118 0.88937169424882 0.38937169424882 74.922 16 As 0.38937169424882 0.11062830575118 0.88937169424882 74.922 17 Ag 0.20717426943889 0.20717426943889 0.20717426943889 107.868 18 Ag 0.29282573056111 0.79282573056111 0.70717426943889 107.868 19 Ag 0.70717426943889 0.29282573056111 0.79282573056111 107.868 20 Ag 0.79282573056111 0.70717426943889 0.29282573056111 107.868 21 Ag 0.79282573056111 0.79282573056111 0.79282573056111 107.868 22 Ag 0.70717426943889 0.20717426943889 0.29282573056111 107.868 23 Ag 0.29282573056111 0.70717426943889 0.20717426943889 107.868 24 Ag 0.20717426943889 0.29282573056111 0.70717426943889 107.868 25 I 0.16164483091997 0.55503462174337 0.24944877314560 126.904 26 I 0.24944877314560 0.16164483091997 0.55503462174337 126.904 27 I 0.55503462174337 0.24944877314560 0.16164483091997 126.904 28 I 0.94496537825663 0.75055122685440 0.66164483091997 126.904 29 I 0.74944877314560 0.33835516908003 0.44496537825663 126.904 30 I 0.44496537825663 0.74944877314560 0.33835516908003 126.904 31 I 0.25055122685440 0.83835516908003 0.05503462174337 126.904 32 I 0.75055122685440 0.66164483091997 0.94496537825663 126.904 33 I 0.05503462174337 0.25055122685440 0.83835516908003 126.904 34 I 0.66164483091997 0.94496537825663 0.75055122685440 126.904 35 I 0.83835516908003 0.05503462174337 0.25055122685440 126.904 36 I 0.33835516908003 0.44496537825663 0.74944877314560 126.904 37 I 0.83835516908003 0.44496537825663 0.75055122685440 126.904 38 I 0.75055122685440 0.83835516908003 0.44496537825663 126.904 39 I 0.44496537825663 0.75055122685440 0.83835516908003 126.904 40 I 0.05503462174337 0.24944877314560 0.33835516908003 126.904 41 I 0.25055122685440 0.66164483091997 0.55503462174337 126.904 42 I 0.55503462174337 0.25055122685440 0.66164483091997 126.904 43 I 0.74944877314560 0.16164483091997 0.94496537825663 126.904 44 I 0.24944877314560 0.33835516908003 0.05503462174337 126.904 45 I 0.94496537825663 0.74944877314560 0.16164483091997 126.904 46 I 0.33835516908003 0.05503462174337 0.24944877314560 126.904 47 I 0.16164483091997 0.94496537825663 0.74944877314560 126.904 48 I 0.66164483091997 0.55503462174337 0.25055122685440 126.904 49 Hg 0.20806691750694 0.41375512344269 0.44436505309820 200.590 50 Hg 0.44436505309820 0.20806691750694 0.41375512344269 200.590 51 Hg 0.41375512344269 0.44436505309820 0.20806691750694 200.590 52 Hg 0.08624487655731 0.55563494690180 0.70806691750694 200.590 53 Hg 0.94436505309820 0.29193308249306 0.58624487655730 200.590 54 Hg 0.58624487655730 0.94436505309820 0.29193308249306 200.590 55 Hg 0.05563494690180 0.79193308249306 0.91375512344270 200.590 56 Hg 0.55563494690180 0.70806691750694 0.08624487655731 200.590 57 Hg 0.91375512344270 0.05563494690180 0.79193308249306 200.590 58 Hg 0.70806691750694 0.08624487655731 0.55563494690180 200.590 59 Hg 0.79193308249306 0.91375512344270 0.05563494690180 200.590 60 Hg 0.29193308249306 0.58624487655730 0.94436505309820 200.590 61 Hg 0.79193308249306 0.58624487655730 0.55563494690180 200.590 62 Hg 0.55563494690180 0.79193308249306 0.58624487655730 200.590 63 Hg 0.58624487655730 0.55563494690180 0.79193308249306 200.590 64 Hg 0.91375512344270 0.44436505309820 0.29193308249306 200.590 65 Hg 0.05563494690180 0.70806691750694 0.41375512344269 200.590 66 Hg 0.41375512344269 0.05563494690180 0.70806691750694 200.590 67 Hg 0.94436505309820 0.20806691750694 0.08624487655731 200.590 68 Hg 0.44436505309820 0.29193308249306 0.91375512344270 200.590 69 Hg 0.08624487655731 0.94436505309820 0.20806691750694 200.590 70 Hg 0.29193308249306 0.91375512344270 0.44436505309820 200.590 71 Hg 0.20806691750694 0.08624487655731 0.94436505309820 200.590 72 Hg 0.70806691750694 0.41375512344269 0.05563494690180 200.590 73 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 74 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 75 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 76 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.179691330000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.179691330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179691330000002 Atomic positions (fractional): 1 As 0.05300726901281 0.05300726901281 0.05300726901281 74.922 > 1 2 As 0.44699273098719 0.94699273098719 0.55300726901281 74.922 > 2 3 As 0.55300726901281 0.44699273098719 0.94699273098719 74.922 > 3 4 As 0.94699273098719 0.55300726901281 0.44699273098719 74.922 > 4 5 As 0.94699273098719 0.94699273098719 0.94699273098719 74.922 > 5 6 As 0.55300726901281 0.05300726901281 0.44699273098719 74.922 > 6 7 As 0.44699273098719 0.55300726901281 0.05300726901281 74.922 > 7 8 As 0.05300726901281 0.44699273098719 0.55300726901281 74.922 > 8 9 As 0.38937169424882 0.38937169424882 0.38937169424882 74.922 > 9 10 As 0.11062830575118 0.61062830575118 0.88937169424882 74.922 > 10 11 As 0.88937169424882 0.11062830575118 0.61062830575118 74.922 > 11 12 As 0.61062830575118 0.88937169424882 0.11062830575118 74.922 > 12 13 As 0.61062830575118 0.61062830575118 0.61062830575118 74.922 > 13 14 As 0.88937169424882 0.38937169424882 0.11062830575118 74.922 > 14 15 As 0.11062830575118 0.88937169424882 0.38937169424882 74.922 > 15 16 As 0.38937169424882 0.11062830575118 0.88937169424882 74.922 > 16 17 Ag 0.20717426943889 0.20717426943889 0.20717426943889 107.868 > 17 18 Ag 0.29282573056111 0.79282573056111 0.70717426943889 107.868 > 18 19 Ag 0.70717426943889 0.29282573056111 0.79282573056111 107.868 > 19 20 Ag 0.79282573056111 0.70717426943889 0.29282573056111 107.868 > 20 21 Ag 0.79282573056111 0.79282573056111 0.79282573056111 107.868 > 21 22 Ag 0.70717426943889 0.20717426943889 0.29282573056111 107.868 > 22 23 Ag 0.29282573056111 0.70717426943889 0.20717426943889 107.868 > 23 24 Ag 0.20717426943889 0.29282573056111 0.70717426943889 107.868 > 24 25 I 0.16164483091997 0.55503462174337 0.24944877314560 126.904 > 25 26 I 0.24944877314560 0.16164483091997 0.55503462174337 126.904 > 26 27 I 0.55503462174337 0.24944877314560 0.16164483091997 126.904 > 27 28 I 0.94496537825663 0.75055122685440 0.66164483091997 126.904 > 28 29 I 0.74944877314560 0.33835516908003 0.44496537825663 126.904 > 29 30 I 0.44496537825663 0.74944877314560 0.33835516908003 126.904 > 30 31 I 0.25055122685440 0.83835516908003 0.05503462174337 126.904 > 31 32 I 0.75055122685440 0.66164483091997 0.94496537825663 126.904 > 32 33 I 0.05503462174337 0.25055122685440 0.83835516908003 126.904 > 33 34 I 0.66164483091997 0.94496537825663 0.75055122685440 126.904 > 34 35 I 0.83835516908003 0.05503462174337 0.25055122685440 126.904 > 35 36 I 0.33835516908003 0.44496537825663 0.74944877314560 126.904 > 36 37 I 0.83835516908003 0.44496537825663 0.75055122685440 126.904 > 37 38 I 0.75055122685440 0.83835516908003 0.44496537825663 126.904 > 38 39 I 0.44496537825663 0.75055122685440 0.83835516908003 126.904 > 39 40 I 0.05503462174337 0.24944877314560 0.33835516908003 126.904 > 40 41 I 0.25055122685440 0.66164483091997 0.55503462174337 126.904 > 41 42 I 0.55503462174337 0.25055122685440 0.66164483091997 126.904 > 42 43 I 0.74944877314560 0.16164483091997 0.94496537825663 126.904 > 43 44 I 0.24944877314560 0.33835516908003 0.05503462174337 126.904 > 44 45 I 0.94496537825663 0.74944877314560 0.16164483091997 126.904 > 45 46 I 0.33835516908003 0.05503462174337 0.24944877314560 126.904 > 46 47 I 0.16164483091997 0.94496537825663 0.74944877314560 126.904 > 47 48 I 0.66164483091997 0.55503462174337 0.25055122685440 126.904 > 48 49 Hg 0.20806691750694 0.41375512344269 0.44436505309820 200.590 > 49 50 Hg 0.44436505309820 0.20806691750694 0.41375512344269 200.590 > 50 51 Hg 0.41375512344269 0.44436505309820 0.20806691750694 200.590 > 51 52 Hg 0.08624487655731 0.55563494690180 0.70806691750694 200.590 > 52 53 Hg 0.94436505309820 0.29193308249306 0.58624487655730 200.590 > 53 54 Hg 0.58624487655730 0.94436505309820 0.29193308249306 200.590 > 54 55 Hg 0.05563494690180 0.79193308249306 0.91375512344270 200.590 > 55 56 Hg 0.55563494690180 0.70806691750694 0.08624487655731 200.590 > 56 57 Hg 0.91375512344270 0.05563494690180 0.79193308249306 200.590 > 57 58 Hg 0.70806691750694 0.08624487655731 0.55563494690180 200.590 > 58 59 Hg 0.79193308249306 0.91375512344270 0.05563494690180 200.590 > 59 60 Hg 0.29193308249306 0.58624487655730 0.94436505309820 200.590 > 60 61 Hg 0.79193308249306 0.58624487655730 0.55563494690180 200.590 > 61 62 Hg 0.55563494690180 0.79193308249306 0.58624487655730 200.590 > 62 63 Hg 0.58624487655730 0.55563494690180 0.79193308249306 200.590 > 63 64 Hg 0.91375512344270 0.44436505309820 0.29193308249306 200.590 > 64 65 Hg 0.05563494690180 0.70806691750694 0.41375512344269 200.590 > 65 66 Hg 0.41375512344269 0.05563494690180 0.70806691750694 200.590 > 66 67 Hg 0.94436505309820 0.20806691750694 0.08624487655731 200.590 > 67 68 Hg 0.44436505309820 0.29193308249306 0.91375512344270 200.590 > 68 69 Hg 0.08624487655731 0.94436505309820 0.20806691750694 200.590 > 69 70 Hg 0.29193308249306 0.91375512344270 0.44436505309820 200.590 > 70 71 Hg 0.20806691750694 0.08624487655731 0.94436505309820 200.590 > 71 72 Hg 0.70806691750694 0.41375512344269 0.05563494690180 200.590 > 72 73 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 74 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 74 75 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 75 76 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.9489841 0.0000000 0.0000000 0.0000000 10.9489841 0.0000000 0.0000000 0.0000000 10.9489841 -------------------------- Born effective charges -------------------------- 1 As -0.5315658 0.2360120 0.1154191 0.1154191 -0.5315658 0.2360120 0.2360120 0.1154191 -0.5315658 2 As -0.5315658 0.2360120 -0.1154191 0.1154191 -0.5315658 -0.2360120 -0.2360120 -0.1154191 -0.5315658 3 As -0.5315658 -0.2360120 -0.1154191 -0.1154191 -0.5315658 0.2360120 -0.2360120 0.1154191 -0.5315658 4 As -0.5315658 -0.2360120 0.1154191 -0.1154191 -0.5315658 -0.2360120 0.2360120 -0.1154191 -0.5315658 5 As -0.5315658 0.2360120 0.1154191 0.1154191 -0.5315658 0.2360120 0.2360120 0.1154191 -0.5315658 6 As -0.5315658 0.2360120 -0.1154191 0.1154191 -0.5315658 -0.2360120 -0.2360120 -0.1154191 -0.5315658 7 As -0.5315658 -0.2360120 -0.1154191 -0.1154191 -0.5315658 0.2360120 -0.2360120 0.1154191 -0.5315658 8 As -0.5315658 -0.2360120 0.1154191 -0.1154191 -0.5315658 -0.2360120 0.2360120 -0.1154191 -0.5315658 9 As -0.7063713 -0.0457995 -0.0616347 -0.0616347 -0.7063713 -0.0457995 -0.0457995 -0.0616347 -0.7063713 10 As -0.7063713 -0.0457995 0.0616347 -0.0616347 -0.7063713 0.0457995 0.0457995 0.0616347 -0.7063713 11 As -0.7063713 0.0457995 0.0616347 0.0616347 -0.7063713 -0.0457995 0.0457995 -0.0616347 -0.7063713 12 As -0.7063713 0.0457995 -0.0616347 0.0616347 -0.7063713 0.0457995 -0.0457995 0.0616347 -0.7063713 13 As -0.7063713 -0.0457995 -0.0616347 -0.0616347 -0.7063713 -0.0457995 -0.0457995 -0.0616347 -0.7063713 14 As -0.7063713 -0.0457995 0.0616347 -0.0616347 -0.7063713 0.0457995 0.0457995 0.0616347 -0.7063713 15 As -0.7063713 0.0457995 0.0616347 0.0616347 -0.7063713 -0.0457995 0.0457995 -0.0616347 -0.7063713 16 As -0.7063713 0.0457995 -0.0616347 0.0616347 -0.7063713 0.0457995 -0.0457995 0.0616347 -0.7063713 17 Ag 1.0323968 -0.3938500 -0.5238195 -0.5238195 1.0323968 -0.3938500 -0.3938500 -0.5238195 1.0323968 18 Ag 1.0323968 -0.3938500 0.5238195 -0.5238195 1.0323968 0.3938500 0.3938500 0.5238195 1.0323968 19 Ag 1.0323968 0.3938500 0.5238195 0.5238195 1.0323968 -0.3938500 0.3938500 -0.5238195 1.0323968 20 Ag 1.0323968 0.3938500 -0.5238195 0.5238195 1.0323968 0.3938500 -0.3938500 0.5238195 1.0323968 21 Ag 1.0323968 -0.3938500 -0.5238195 -0.5238195 1.0323968 -0.3938500 -0.3938500 -0.5238195 1.0323968 22 Ag 1.0323968 -0.3938500 0.5238195 -0.5238195 1.0323968 0.3938500 0.3938500 0.5238195 1.0323968 23 Ag 1.0323968 0.3938500 0.5238195 0.5238195 1.0323968 -0.3938500 0.3938500 -0.5238195 1.0323968 24 Ag 1.0323968 0.3938500 -0.5238195 0.5238195 1.0323968 0.3938500 -0.3938500 0.5238195 1.0323968 25 I -2.1480436 0.2546091 0.3119487 0.1300070 -1.7134802 0.4605292 0.2677175 0.2391236 -2.1116357 26 I -2.1116357 0.2677175 0.2391236 0.3119487 -2.1480436 0.2546091 0.4605292 0.1300070 -1.7134802 27 I -1.7134802 0.4605292 0.1300070 0.2391236 -2.1116357 0.2677175 0.2546091 0.3119487 -2.1480436 28 I -1.7134802 0.4605292 -0.1300070 0.2391236 -2.1116357 -0.2677175 -0.2546091 -0.3119487 -2.1480436 29 I -2.1116357 -0.2677175 -0.2391236 -0.3119487 -2.1480436 0.2546091 -0.4605292 0.1300070 -1.7134802 30 I -1.7134802 -0.4605292 0.1300070 -0.2391236 -2.1116357 -0.2677175 0.2546091 -0.3119487 -2.1480436 31 I -2.1116357 0.2677175 -0.2391236 0.3119487 -2.1480436 -0.2546091 -0.4605292 -0.1300070 -1.7134802 32 I -2.1116357 -0.2677175 0.2391236 -0.3119487 -2.1480436 -0.2546091 0.4605292 -0.1300070 -1.7134802 33 I -1.7134802 -0.4605292 -0.1300070 -0.2391236 -2.1116357 0.2677175 -0.2546091 0.3119487 -2.1480436 34 I -2.1480436 -0.2546091 -0.3119487 -0.1300070 -1.7134802 0.4605292 -0.2677175 0.2391236 -2.1116357 35 I -2.1480436 -0.2546091 0.3119487 -0.1300070 -1.7134802 -0.4605292 0.2677175 -0.2391236 -2.1116357 36 I -2.1480436 0.2546091 -0.3119487 0.1300070 -1.7134802 -0.4605292 -0.2677175 -0.2391236 -2.1116357 37 I -2.1480436 0.2546091 0.3119487 0.1300070 -1.7134802 0.4605292 0.2677175 0.2391236 -2.1116357 38 I -2.1116357 0.2677175 0.2391236 0.3119487 -2.1480436 0.2546091 0.4605292 0.1300070 -1.7134802 39 I -1.7134802 0.4605292 0.1300070 0.2391236 -2.1116357 0.2677175 0.2546091 0.3119487 -2.1480436 40 I -1.7134802 0.4605292 -0.1300070 0.2391236 -2.1116357 -0.2677175 -0.2546091 -0.3119487 -2.1480436 41 I -2.1116357 -0.2677175 -0.2391236 -0.3119487 -2.1480436 0.2546091 -0.4605292 0.1300070 -1.7134802 42 I -1.7134802 -0.4605292 0.1300070 -0.2391236 -2.1116357 -0.2677175 0.2546091 -0.3119487 -2.1480436 43 I -2.1116357 0.2677175 -0.2391236 0.3119487 -2.1480436 -0.2546091 -0.4605292 -0.1300070 -1.7134802 44 I -2.1116357 -0.2677175 0.2391236 -0.3119487 -2.1480436 -0.2546091 0.4605292 -0.1300070 -1.7134802 45 I -1.7134802 -0.4605292 -0.1300070 -0.2391236 -2.1116357 0.2677175 -0.2546091 0.3119487 -2.1480436 46 I -2.1480436 -0.2546091 -0.3119487 -0.1300070 -1.7134802 0.4605292 -0.2677175 0.2391236 -2.1116357 47 I -2.1480436 -0.2546091 0.3119487 -0.1300070 -1.7134802 -0.4605292 0.2677175 -0.2391236 -2.1116357 48 I -2.1480436 0.2546091 -0.3119487 0.1300070 -1.7134802 -0.4605292 -0.2677175 -0.2391236 -2.1116357 49 Hg 2.5290357 -0.3781354 -0.2880505 -0.2503838 1.4733407 -0.2588754 -0.2702938 0.1763533 1.5585361 50 Hg 1.5585361 -0.2702938 0.1763533 -0.2880505 2.5290357 -0.3781354 -0.2588754 -0.2503838 1.4733407 51 Hg 1.4733407 -0.2588754 -0.2503838 0.1763533 1.5585361 -0.2702938 -0.3781354 -0.2880505 2.5290357 52 Hg 1.4733407 -0.2588754 0.2503838 0.1763533 1.5585361 0.2702938 0.3781354 0.2880505 2.5290357 53 Hg 1.5585361 0.2702938 -0.1763533 0.2880505 2.5290357 -0.3781354 0.2588754 -0.2503838 1.4733407 54 Hg 1.4733407 0.2588754 -0.2503838 -0.1763533 1.5585361 0.2702938 -0.3781354 0.2880505 2.5290357 55 Hg 1.5585361 -0.2702938 -0.1763533 -0.2880505 2.5290357 0.3781354 0.2588754 0.2503838 1.4733407 56 Hg 1.5585361 0.2702938 0.1763533 0.2880505 2.5290357 0.3781354 -0.2588754 0.2503838 1.4733407 57 Hg 1.4733407 0.2588754 0.2503838 -0.1763533 1.5585361 -0.2702938 0.3781354 -0.2880505 2.5290357 58 Hg 2.5290357 0.3781354 0.2880505 0.2503838 1.4733407 -0.2588754 0.2702938 0.1763533 1.5585361 59 Hg 2.5290357 0.3781354 -0.2880505 0.2503838 1.4733407 0.2588754 -0.2702938 -0.1763533 1.5585361 60 Hg 2.5290357 -0.3781354 0.2880505 -0.2503838 1.4733407 0.2588754 0.2702938 -0.1763533 1.5585361 61 Hg 2.5290357 -0.3781354 -0.2880505 -0.2503838 1.4733407 -0.2588754 -0.2702938 0.1763533 1.5585361 62 Hg 1.5585361 -0.2702938 0.1763533 -0.2880505 2.5290357 -0.3781354 -0.2588754 -0.2503838 1.4733407 63 Hg 1.4733407 -0.2588754 -0.2503838 0.1763533 1.5585361 -0.2702938 -0.3781354 -0.2880505 2.5290357 64 Hg 1.4733407 -0.2588754 0.2503838 0.1763533 1.5585361 0.2702938 0.3781354 0.2880505 2.5290357 65 Hg 1.5585361 0.2702938 -0.1763533 0.2880505 2.5290357 -0.3781354 0.2588754 -0.2503838 1.4733407 66 Hg 1.4733407 0.2588754 -0.2503838 -0.1763533 1.5585361 0.2702938 -0.3781354 0.2880505 2.5290357 67 Hg 1.5585361 -0.2702938 -0.1763533 -0.2880505 2.5290357 0.3781354 0.2588754 0.2503838 1.4733407 68 Hg 1.5585361 0.2702938 0.1763533 0.2880505 2.5290357 0.3781354 -0.2588754 0.2503838 1.4733407 69 Hg 1.4733407 0.2588754 0.2503838 -0.1763533 1.5585361 -0.2702938 0.3781354 -0.2880505 2.5290357 70 Hg 2.5290357 0.3781354 0.2880505 0.2503838 1.4733407 -0.2588754 0.2702938 0.1763533 1.5585361 71 Hg 2.5290357 0.3781354 -0.2880505 0.2503838 1.4733407 0.2588754 -0.2702938 -0.1763533 1.5585361 72 Hg 2.5290357 -0.3781354 0.2880505 -0.2503838 1.4733407 0.2588754 0.2702938 -0.1763533 1.5585361 73 Hg 1.2355745 0.5650547 0.7368870 0.7368870 1.2355745 0.5650547 0.5650547 0.7368870 1.2355745 74 Hg 1.2355745 0.5650547 -0.7368870 0.7368870 1.2355745 -0.5650547 -0.5650547 -0.7368870 1.2355745 75 Hg 1.2355745 -0.5650547 -0.7368870 -0.7368870 1.2355745 0.5650547 -0.5650547 0.7368870 1.2355745 76 Hg 1.2355745 -0.5650547 0.7368870 -0.7368870 1.2355745 -0.5650547 0.5650547 -0.7368870 1.2355745 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, 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[ 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] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (zx) 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 05:30:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:30:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.179691330000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.179691330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179691330000002 Atomic positions (fractional): 1 As 0.05300726901281 0.05300726901281 0.05300726901281 74.922 2 As 0.44699273098719 0.94699273098719 0.55300726901281 74.922 3 As 0.55300726901281 0.44699273098719 0.94699273098719 74.922 4 As 0.94699273098719 0.55300726901281 0.44699273098719 74.922 5 As 0.94699273098719 0.94699273098719 0.94699273098719 74.922 6 As 0.55300726901281 0.05300726901281 0.44699273098719 74.922 7 As 0.44699273098719 0.55300726901281 0.05300726901281 74.922 8 As 0.05300726901281 0.44699273098719 0.55300726901281 74.922 9 As 0.38937169424882 0.38937169424882 0.38937169424882 74.922 10 As 0.11062830575118 0.61062830575118 0.88937169424882 74.922 11 As 0.88937169424882 0.11062830575118 0.61062830575118 74.922 12 As 0.61062830575118 0.88937169424882 0.11062830575118 74.922 13 As 0.61062830575118 0.61062830575118 0.61062830575118 74.922 14 As 0.88937169424882 0.38937169424882 0.11062830575118 74.922 15 As 0.11062830575118 0.88937169424882 0.38937169424882 74.922 16 As 0.38937169424882 0.11062830575118 0.88937169424882 74.922 17 Ag 0.20717426943889 0.20717426943889 0.20717426943889 107.868 18 Ag 0.29282573056111 0.79282573056111 0.70717426943889 107.868 19 Ag 0.70717426943889 0.29282573056111 0.79282573056111 107.868 20 Ag 0.79282573056111 0.70717426943889 0.29282573056111 107.868 21 Ag 0.79282573056111 0.79282573056111 0.79282573056111 107.868 22 Ag 0.70717426943889 0.20717426943889 0.29282573056111 107.868 23 Ag 0.29282573056111 0.70717426943889 0.20717426943889 107.868 24 Ag 0.20717426943889 0.29282573056111 0.70717426943889 107.868 25 I 0.16164483091997 0.55503462174337 0.24944877314560 126.904 26 I 0.24944877314560 0.16164483091997 0.55503462174337 126.904 27 I 0.55503462174337 0.24944877314560 0.16164483091997 126.904 28 I 0.94496537825663 0.75055122685440 0.66164483091997 126.904 29 I 0.74944877314560 0.33835516908003 0.44496537825663 126.904 30 I 0.44496537825663 0.74944877314560 0.33835516908003 126.904 31 I 0.25055122685440 0.83835516908003 0.05503462174337 126.904 32 I 0.75055122685440 0.66164483091997 0.94496537825663 126.904 33 I 0.05503462174337 0.25055122685440 0.83835516908003 126.904 34 I 0.66164483091997 0.94496537825663 0.75055122685440 126.904 35 I 0.83835516908003 0.05503462174337 0.25055122685440 126.904 36 I 0.33835516908003 0.44496537825663 0.74944877314560 126.904 37 I 0.83835516908003 0.44496537825663 0.75055122685440 126.904 38 I 0.75055122685440 0.83835516908003 0.44496537825663 126.904 39 I 0.44496537825663 0.75055122685440 0.83835516908003 126.904 40 I 0.05503462174337 0.24944877314560 0.33835516908003 126.904 41 I 0.25055122685440 0.66164483091997 0.55503462174337 126.904 42 I 0.55503462174337 0.25055122685440 0.66164483091997 126.904 43 I 0.74944877314560 0.16164483091997 0.94496537825663 126.904 44 I 0.24944877314560 0.33835516908003 0.05503462174337 126.904 45 I 0.94496537825663 0.74944877314560 0.16164483091997 126.904 46 I 0.33835516908003 0.05503462174337 0.24944877314560 126.904 47 I 0.16164483091997 0.94496537825663 0.74944877314560 126.904 48 I 0.66164483091997 0.55503462174337 0.25055122685440 126.904 49 Hg 0.20806691750694 0.41375512344269 0.44436505309820 200.590 50 Hg 0.44436505309820 0.20806691750694 0.41375512344269 200.590 51 Hg 0.41375512344269 0.44436505309820 0.20806691750694 200.590 52 Hg 0.08624487655731 0.55563494690180 0.70806691750694 200.590 53 Hg 0.94436505309820 0.29193308249306 0.58624487655730 200.590 54 Hg 0.58624487655730 0.94436505309820 0.29193308249306 200.590 55 Hg 0.05563494690180 0.79193308249306 0.91375512344270 200.590 56 Hg 0.55563494690180 0.70806691750694 0.08624487655731 200.590 57 Hg 0.91375512344270 0.05563494690180 0.79193308249306 200.590 58 Hg 0.70806691750694 0.08624487655731 0.55563494690180 200.590 59 Hg 0.79193308249306 0.91375512344270 0.05563494690180 200.590 60 Hg 0.29193308249306 0.58624487655730 0.94436505309820 200.590 61 Hg 0.79193308249306 0.58624487655730 0.55563494690180 200.590 62 Hg 0.55563494690180 0.79193308249306 0.58624487655730 200.590 63 Hg 0.58624487655730 0.55563494690180 0.79193308249306 200.590 64 Hg 0.91375512344270 0.44436505309820 0.29193308249306 200.590 65 Hg 0.05563494690180 0.70806691750694 0.41375512344269 200.590 66 Hg 0.41375512344269 0.05563494690180 0.70806691750694 200.590 67 Hg 0.94436505309820 0.20806691750694 0.08624487655731 200.590 68 Hg 0.44436505309820 0.29193308249306 0.91375512344270 200.590 69 Hg 0.08624487655731 0.94436505309820 0.20806691750694 200.590 70 Hg 0.29193308249306 0.91375512344270 0.44436505309820 200.590 71 Hg 0.20806691750694 0.08624487655731 0.94436505309820 200.590 72 Hg 0.70806691750694 0.41375512344269 0.05563494690180 200.590 73 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 74 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 75 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 76 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.179691330000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.179691330000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179691330000002 Atomic positions (fractional): 1 As 0.05300726901281 0.05300726901281 0.05300726901281 74.922 > 1 2 As 0.44699273098719 0.94699273098719 0.55300726901281 74.922 > 2 3 As 0.55300726901281 0.44699273098719 0.94699273098719 74.922 > 3 4 As 0.94699273098719 0.55300726901281 0.44699273098719 74.922 > 4 5 As 0.94699273098719 0.94699273098719 0.94699273098719 74.922 > 5 6 As 0.55300726901281 0.05300726901281 0.44699273098719 74.922 > 6 7 As 0.44699273098719 0.55300726901281 0.05300726901281 74.922 > 7 8 As 0.05300726901281 0.44699273098719 0.55300726901281 74.922 > 8 9 As 0.38937169424882 0.38937169424882 0.38937169424882 74.922 > 9 10 As 0.11062830575118 0.61062830575118 0.88937169424882 74.922 > 10 11 As 0.88937169424882 0.11062830575118 0.61062830575118 74.922 > 11 12 As 0.61062830575118 0.88937169424882 0.11062830575118 74.922 > 12 13 As 0.61062830575118 0.61062830575118 0.61062830575118 74.922 > 13 14 As 0.88937169424882 0.38937169424882 0.11062830575118 74.922 > 14 15 As 0.11062830575118 0.88937169424882 0.38937169424882 74.922 > 15 16 As 0.38937169424882 0.11062830575118 0.88937169424882 74.922 > 16 17 Ag 0.20717426943889 0.20717426943889 0.20717426943889 107.868 > 17 18 Ag 0.29282573056111 0.79282573056111 0.70717426943889 107.868 > 18 19 Ag 0.70717426943889 0.29282573056111 0.79282573056111 107.868 > 19 20 Ag 0.79282573056111 0.70717426943889 0.29282573056111 107.868 > 20 21 Ag 0.79282573056111 0.79282573056111 0.79282573056111 107.868 > 21 22 Ag 0.70717426943889 0.20717426943889 0.29282573056111 107.868 > 22 23 Ag 0.29282573056111 0.70717426943889 0.20717426943889 107.868 > 23 24 Ag 0.20717426943889 0.29282573056111 0.70717426943889 107.868 > 24 25 I 0.16164483091997 0.55503462174337 0.24944877314560 126.904 > 25 26 I 0.24944877314560 0.16164483091997 0.55503462174337 126.904 > 26 27 I 0.55503462174337 0.24944877314560 0.16164483091997 126.904 > 27 28 I 0.94496537825663 0.75055122685440 0.66164483091997 126.904 > 28 29 I 0.74944877314560 0.33835516908003 0.44496537825663 126.904 > 29 30 I 0.44496537825663 0.74944877314560 0.33835516908003 126.904 > 30 31 I 0.25055122685440 0.83835516908003 0.05503462174337 126.904 > 31 32 I 0.75055122685440 0.66164483091997 0.94496537825663 126.904 > 32 33 I 0.05503462174337 0.25055122685440 0.83835516908003 126.904 > 33 34 I 0.66164483091997 0.94496537825663 0.75055122685440 126.904 > 34 35 I 0.83835516908003 0.05503462174337 0.25055122685440 126.904 > 35 36 I 0.33835516908003 0.44496537825663 0.74944877314560 126.904 > 36 37 I 0.83835516908003 0.44496537825663 0.75055122685440 126.904 > 37 38 I 0.75055122685440 0.83835516908003 0.44496537825663 126.904 > 38 39 I 0.44496537825663 0.75055122685440 0.83835516908003 126.904 > 39 40 I 0.05503462174337 0.24944877314560 0.33835516908003 126.904 > 40 41 I 0.25055122685440 0.66164483091997 0.55503462174337 126.904 > 41 42 I 0.55503462174337 0.25055122685440 0.66164483091997 126.904 > 42 43 I 0.74944877314560 0.16164483091997 0.94496537825663 126.904 > 43 44 I 0.24944877314560 0.33835516908003 0.05503462174337 126.904 > 44 45 I 0.94496537825663 0.74944877314560 0.16164483091997 126.904 > 45 46 I 0.33835516908003 0.05503462174337 0.24944877314560 126.904 > 46 47 I 0.16164483091997 0.94496537825663 0.74944877314560 126.904 > 47 48 I 0.66164483091997 0.55503462174337 0.25055122685440 126.904 > 48 49 Hg 0.20806691750694 0.41375512344269 0.44436505309820 200.590 > 49 50 Hg 0.44436505309820 0.20806691750694 0.41375512344269 200.590 > 50 51 Hg 0.41375512344269 0.44436505309820 0.20806691750694 200.590 > 51 52 Hg 0.08624487655731 0.55563494690180 0.70806691750694 200.590 > 52 53 Hg 0.94436505309820 0.29193308249306 0.58624487655730 200.590 > 53 54 Hg 0.58624487655730 0.94436505309820 0.29193308249306 200.590 > 54 55 Hg 0.05563494690180 0.79193308249306 0.91375512344270 200.590 > 55 56 Hg 0.55563494690180 0.70806691750694 0.08624487655731 200.590 > 56 57 Hg 0.91375512344270 0.05563494690180 0.79193308249306 200.590 > 57 58 Hg 0.70806691750694 0.08624487655731 0.55563494690180 200.590 > 58 59 Hg 0.79193308249306 0.91375512344270 0.05563494690180 200.590 > 59 60 Hg 0.29193308249306 0.58624487655730 0.94436505309820 200.590 > 60 61 Hg 0.79193308249306 0.58624487655730 0.55563494690180 200.590 > 61 62 Hg 0.55563494690180 0.79193308249306 0.58624487655730 200.590 > 62 63 Hg 0.58624487655730 0.55563494690180 0.79193308249306 200.590 > 63 64 Hg 0.91375512344270 0.44436505309820 0.29193308249306 200.590 > 64 65 Hg 0.05563494690180 0.70806691750694 0.41375512344269 200.590 > 65 66 Hg 0.41375512344269 0.05563494690180 0.70806691750694 200.590 > 66 67 Hg 0.94436505309820 0.20806691750694 0.08624487655731 200.590 > 67 68 Hg 0.44436505309820 0.29193308249306 0.91375512344270 200.590 > 68 69 Hg 0.08624487655731 0.94436505309820 0.20806691750694 200.590 > 69 70 Hg 0.29193308249306 0.91375512344270 0.44436505309820 200.590 > 70 71 Hg 0.20806691750694 0.08624487655731 0.94436505309820 200.590 > 71 72 Hg 0.70806691750694 0.41375512344269 0.05563494690180 200.590 > 72 73 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 74 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 74 75 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 75 76 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.9489841 0.0000000 0.0000000 0.0000000 10.9489841 0.0000000 0.0000000 0.0000000 10.9489841 -------------------------- Born effective charges -------------------------- 1 As -0.5315658 0.2360120 0.1154191 0.1154191 -0.5315658 0.2360120 0.2360120 0.1154191 -0.5315658 2 As -0.5315658 0.2360120 -0.1154191 0.1154191 -0.5315658 -0.2360120 -0.2360120 -0.1154191 -0.5315658 3 As -0.5315658 -0.2360120 -0.1154191 -0.1154191 -0.5315658 0.2360120 -0.2360120 0.1154191 -0.5315658 4 As -0.5315658 -0.2360120 0.1154191 -0.1154191 -0.5315658 -0.2360120 0.2360120 -0.1154191 -0.5315658 5 As -0.5315658 0.2360120 0.1154191 0.1154191 -0.5315658 0.2360120 0.2360120 0.1154191 -0.5315658 6 As -0.5315658 0.2360120 -0.1154191 0.1154191 -0.5315658 -0.2360120 -0.2360120 -0.1154191 -0.5315658 7 As -0.5315658 -0.2360120 -0.1154191 -0.1154191 -0.5315658 0.2360120 -0.2360120 0.1154191 -0.5315658 8 As -0.5315658 -0.2360120 0.1154191 -0.1154191 -0.5315658 -0.2360120 0.2360120 -0.1154191 -0.5315658 9 As -0.7063713 -0.0457995 -0.0616347 -0.0616347 -0.7063713 -0.0457995 -0.0457995 -0.0616347 -0.7063713 10 As -0.7063713 -0.0457995 0.0616347 -0.0616347 -0.7063713 0.0457995 0.0457995 0.0616347 -0.7063713 11 As -0.7063713 0.0457995 0.0616347 0.0616347 -0.7063713 -0.0457995 0.0457995 -0.0616347 -0.7063713 12 As -0.7063713 0.0457995 -0.0616347 0.0616347 -0.7063713 0.0457995 -0.0457995 0.0616347 -0.7063713 13 As -0.7063713 -0.0457995 -0.0616347 -0.0616347 -0.7063713 -0.0457995 -0.0457995 -0.0616347 -0.7063713 14 As -0.7063713 -0.0457995 0.0616347 -0.0616347 -0.7063713 0.0457995 0.0457995 0.0616347 -0.7063713 15 As -0.7063713 0.0457995 0.0616347 0.0616347 -0.7063713 -0.0457995 0.0457995 -0.0616347 -0.7063713 16 As -0.7063713 0.0457995 -0.0616347 0.0616347 -0.7063713 0.0457995 -0.0457995 0.0616347 -0.7063713 17 Ag 1.0323968 -0.3938500 -0.5238195 -0.5238195 1.0323968 -0.3938500 -0.3938500 -0.5238195 1.0323968 18 Ag 1.0323968 -0.3938500 0.5238195 -0.5238195 1.0323968 0.3938500 0.3938500 0.5238195 1.0323968 19 Ag 1.0323968 0.3938500 0.5238195 0.5238195 1.0323968 -0.3938500 0.3938500 -0.5238195 1.0323968 20 Ag 1.0323968 0.3938500 -0.5238195 0.5238195 1.0323968 0.3938500 -0.3938500 0.5238195 1.0323968 21 Ag 1.0323968 -0.3938500 -0.5238195 -0.5238195 1.0323968 -0.3938500 -0.3938500 -0.5238195 1.0323968 22 Ag 1.0323968 -0.3938500 0.5238195 -0.5238195 1.0323968 0.3938500 0.3938500 0.5238195 1.0323968 23 Ag 1.0323968 0.3938500 0.5238195 0.5238195 1.0323968 -0.3938500 0.3938500 -0.5238195 1.0323968 24 Ag 1.0323968 0.3938500 -0.5238195 0.5238195 1.0323968 0.3938500 -0.3938500 0.5238195 1.0323968 25 I -2.1480436 0.2546091 0.3119487 0.1300070 -1.7134802 0.4605292 0.2677175 0.2391236 -2.1116357 26 I -2.1116357 0.2677175 0.2391236 0.3119487 -2.1480436 0.2546091 0.4605292 0.1300070 -1.7134802 27 I -1.7134802 0.4605292 0.1300070 0.2391236 -2.1116357 0.2677175 0.2546091 0.3119487 -2.1480436 28 I -1.7134802 0.4605292 -0.1300070 0.2391236 -2.1116357 -0.2677175 -0.2546091 -0.3119487 -2.1480436 29 I -2.1116357 -0.2677175 -0.2391236 -0.3119487 -2.1480436 0.2546091 -0.4605292 0.1300070 -1.7134802 30 I -1.7134802 -0.4605292 0.1300070 -0.2391236 -2.1116357 -0.2677175 0.2546091 -0.3119487 -2.1480436 31 I -2.1116357 0.2677175 -0.2391236 0.3119487 -2.1480436 -0.2546091 -0.4605292 -0.1300070 -1.7134802 32 I -2.1116357 -0.2677175 0.2391236 -0.3119487 -2.1480436 -0.2546091 0.4605292 -0.1300070 -1.7134802 33 I -1.7134802 -0.4605292 -0.1300070 -0.2391236 -2.1116357 0.2677175 -0.2546091 0.3119487 -2.1480436 34 I -2.1480436 -0.2546091 -0.3119487 -0.1300070 -1.7134802 0.4605292 -0.2677175 0.2391236 -2.1116357 35 I -2.1480436 -0.2546091 0.3119487 -0.1300070 -1.7134802 -0.4605292 0.2677175 -0.2391236 -2.1116357 36 I -2.1480436 0.2546091 -0.3119487 0.1300070 -1.7134802 -0.4605292 -0.2677175 -0.2391236 -2.1116357 37 I -2.1480436 0.2546091 0.3119487 0.1300070 -1.7134802 0.4605292 0.2677175 0.2391236 -2.1116357 38 I -2.1116357 0.2677175 0.2391236 0.3119487 -2.1480436 0.2546091 0.4605292 0.1300070 -1.7134802 39 I -1.7134802 0.4605292 0.1300070 0.2391236 -2.1116357 0.2677175 0.2546091 0.3119487 -2.1480436 40 I -1.7134802 0.4605292 -0.1300070 0.2391236 -2.1116357 -0.2677175 -0.2546091 -0.3119487 -2.1480436 41 I -2.1116357 -0.2677175 -0.2391236 -0.3119487 -2.1480436 0.2546091 -0.4605292 0.1300070 -1.7134802 42 I -1.7134802 -0.4605292 0.1300070 -0.2391236 -2.1116357 -0.2677175 0.2546091 -0.3119487 -2.1480436 43 I -2.1116357 0.2677175 -0.2391236 0.3119487 -2.1480436 -0.2546091 -0.4605292 -0.1300070 -1.7134802 44 I -2.1116357 -0.2677175 0.2391236 -0.3119487 -2.1480436 -0.2546091 0.4605292 -0.1300070 -1.7134802 45 I -1.7134802 -0.4605292 -0.1300070 -0.2391236 -2.1116357 0.2677175 -0.2546091 0.3119487 -2.1480436 46 I -2.1480436 -0.2546091 -0.3119487 -0.1300070 -1.7134802 0.4605292 -0.2677175 0.2391236 -2.1116357 47 I -2.1480436 -0.2546091 0.3119487 -0.1300070 -1.7134802 -0.4605292 0.2677175 -0.2391236 -2.1116357 48 I -2.1480436 0.2546091 -0.3119487 0.1300070 -1.7134802 -0.4605292 -0.2677175 -0.2391236 -2.1116357 49 Hg 2.5290357 -0.3781354 -0.2880505 -0.2503838 1.4733407 -0.2588754 -0.2702938 0.1763533 1.5585361 50 Hg 1.5585361 -0.2702938 0.1763533 -0.2880505 2.5290357 -0.3781354 -0.2588754 -0.2503838 1.4733407 51 Hg 1.4733407 -0.2588754 -0.2503838 0.1763533 1.5585361 -0.2702938 -0.3781354 -0.2880505 2.5290357 52 Hg 1.4733407 -0.2588754 0.2503838 0.1763533 1.5585361 0.2702938 0.3781354 0.2880505 2.5290357 53 Hg 1.5585361 0.2702938 -0.1763533 0.2880505 2.5290357 -0.3781354 0.2588754 -0.2503838 1.4733407 54 Hg 1.4733407 0.2588754 -0.2503838 -0.1763533 1.5585361 0.2702938 -0.3781354 0.2880505 2.5290357 55 Hg 1.5585361 -0.2702938 -0.1763533 -0.2880505 2.5290357 0.3781354 0.2588754 0.2503838 1.4733407 56 Hg 1.5585361 0.2702938 0.1763533 0.2880505 2.5290357 0.3781354 -0.2588754 0.2503838 1.4733407 57 Hg 1.4733407 0.2588754 0.2503838 -0.1763533 1.5585361 -0.2702938 0.3781354 -0.2880505 2.5290357 58 Hg 2.5290357 0.3781354 0.2880505 0.2503838 1.4733407 -0.2588754 0.2702938 0.1763533 1.5585361 59 Hg 2.5290357 0.3781354 -0.2880505 0.2503838 1.4733407 0.2588754 -0.2702938 -0.1763533 1.5585361 60 Hg 2.5290357 -0.3781354 0.2880505 -0.2503838 1.4733407 0.2588754 0.2702938 -0.1763533 1.5585361 61 Hg 2.5290357 -0.3781354 -0.2880505 -0.2503838 1.4733407 -0.2588754 -0.2702938 0.1763533 1.5585361 62 Hg 1.5585361 -0.2702938 0.1763533 -0.2880505 2.5290357 -0.3781354 -0.2588754 -0.2503838 1.4733407 63 Hg 1.4733407 -0.2588754 -0.2503838 0.1763533 1.5585361 -0.2702938 -0.3781354 -0.2880505 2.5290357 64 Hg 1.4733407 -0.2588754 0.2503838 0.1763533 1.5585361 0.2702938 0.3781354 0.2880505 2.5290357 65 Hg 1.5585361 0.2702938 -0.1763533 0.2880505 2.5290357 -0.3781354 0.2588754 -0.2503838 1.4733407 66 Hg 1.4733407 0.2588754 -0.2503838 -0.1763533 1.5585361 0.2702938 -0.3781354 0.2880505 2.5290357 67 Hg 1.5585361 -0.2702938 -0.1763533 -0.2880505 2.5290357 0.3781354 0.2588754 0.2503838 1.4733407 68 Hg 1.5585361 0.2702938 0.1763533 0.2880505 2.5290357 0.3781354 -0.2588754 0.2503838 1.4733407 69 Hg 1.4733407 0.2588754 0.2503838 -0.1763533 1.5585361 -0.2702938 0.3781354 -0.2880505 2.5290357 70 Hg 2.5290357 0.3781354 0.2880505 0.2503838 1.4733407 -0.2588754 0.2702938 0.1763533 1.5585361 71 Hg 2.5290357 0.3781354 -0.2880505 0.2503838 1.4733407 0.2588754 -0.2702938 -0.1763533 1.5585361 72 Hg 2.5290357 -0.3781354 0.2880505 -0.2503838 1.4733407 0.2588754 0.2702938 -0.1763533 1.5585361 73 Hg 1.2355745 0.5650547 0.7368870 0.7368870 1.2355745 0.5650547 0.5650547 0.7368870 1.2355745 74 Hg 1.2355745 0.5650547 -0.7368870 0.7368870 1.2355745 -0.5650547 -0.5650547 -0.7368870 1.2355745 75 Hg 1.2355745 -0.5650547 -0.7368870 -0.7368870 1.2355745 0.5650547 -0.5650547 0.7368870 1.2355745 76 Hg 1.2355745 -0.5650547 0.7368870 -0.7368870 1.2355745 -0.5650547 0.5650547 -0.7368870 1.2355745 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.32, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.311 ( 0.000 0.000 0.000) 0.000 0.311 ( 0.000 0.000 0.000) 0.000 0.411 ( 0.000 0.000 0.000) 0.000 0.411 ( 0.000 0.000 0.000) 0.000 0.411 ( 0.000 0.000 0.000) 0.000 0.451 ( 0.000 0.000 0.000) 0.000 0.452 ( 0.000 0.000 0.000) 0.000 0.452 ( 0.000 0.000 0.000) 0.000 0.452 ( 0.000 0.000 0.000) 0.000 0.521 ( 0.000 0.000 0.000) 0.000 0.521 ( 0.000 0.000 0.000) 0.000 0.521 ( 0.000 0.000 0.000) 0.000 0.546 ( 0.000 0.000 0.000) 0.000 0.546 ( 0.000 0.000 0.000) 0.000 0.546 ( 0.000 0.000 0.000) 0.000 0.547 ( 0.000 0.000 0.000) 0.000 0.576 ( 0.000 0.000 0.000) 0.000 0.603 ( 0.000 0.000 0.000) 0.000 0.603 ( 0.000 0.000 0.000) 0.000 0.603 ( 0.000 0.000 0.000) 0.000 0.616 ( 0.000 0.000 0.000) 0.000 0.616 ( 0.000 0.000 0.000) 0.000 0.616 ( 0.000 0.000 0.000) 0.000 0.672 ( 0.000 0.000 0.000) 0.000 0.708 ( 0.000 0.000 0.000) 0.000 0.708 ( 0.000 0.000 0.000) 0.000 0.708 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.742 ( 0.000 0.000 0.000) 0.000 0.742 ( 0.000 0.000 0.000) 0.000 0.742 ( 0.000 0.000 0.000) 0.000 0.747 ( 0.000 0.000 0.000) 0.000 0.747 ( 0.000 0.000 0.000) 0.000 0.781 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.947 ( 0.000 0.000 0.000) 0.000 0.947 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.373 ( 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 3.416 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 6.083 ( 0.000 0.000 0.000) 0.000 6.277 ( 0.000 0.000 0.000) 0.000 6.277 ( 0.000 0.000 0.000) 0.000 6.277 ( 0.000 0.000 0.000) 0.000 6.318 ( 0.000 0.000 0.000) 0.000 6.318 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.435 ( 0.000 0.000 0.000) 0.000 6.435 ( 0.000 0.000 0.000) 0.000 6.623 ( 0.000 0.000 0.000) 0.000 6.623 ( 0.000 0.000 0.000) 0.000 6.623 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 7.002 ( 0.000 0.000 0.000) 0.000 7.040 ( 0.000 0.000 0.000) 0.000 7.040 ( 0.000 0.000 0.000) 0.000 7.040 ( 0.000 0.000 0.000) 0.000 7.202 ( 0.000 0.000 0.000) 0.000 7.202 ( 0.000 0.000 0.000) 0.000 7.202 ( 0.000 0.000 0.000) 0.000 7.320 ( 0.000 0.000 0.000) 0.000 7.320 ( 0.000 0.000 0.000) 0.000 7.320 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 0.000 0.000) 0.000 7.372 ( 0.000 0.000 0.000) 0.000 7.372 ( 0.000 0.000 0.000) 0.000 7.372 ( 0.000 0.000 0.000) 0.000 7.481 ( 0.000 0.000 0.000) 0.000 7.481 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.600 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.127 ( 5.552 0.000 0.000) 5.552 0.191 ( 9.327 0.000 0.000) 9.327 0.312 ( -1.495 0.000 0.000) 1.495 0.356 ( 4.232 0.000 0.000) 4.232 0.366 ( -1.508 0.000 0.000) 1.508 0.384 ( 8.166 0.000 0.000) 8.166 0.390 ( -1.527 0.000 0.000) 1.527 0.391 ( 0.184 0.000 0.000) 0.184 0.431 ( 5.072 0.000 0.000) 5.072 0.448 ( -0.431 0.000 0.000) 0.431 0.457 ( -0.709 0.000 0.000) 0.709 0.492 ( -0.530 0.000 0.000) 0.530 0.501 ( -0.686 0.000 0.000) 0.686 0.506 ( 1.840 0.000 0.000) 1.840 0.528 ( -0.536 0.000 0.000) 0.536 0.537 ( 1.021 0.000 0.000) 1.021 0.550 ( 0.674 0.000 0.000) 0.674 0.565 ( 1.425 0.000 0.000) 1.425 0.574 ( 0.756 0.000 0.000) 0.756 0.578 ( -2.317 0.000 0.000) 2.317 0.587 ( -2.762 0.000 0.000) 2.762 0.592 ( -0.037 0.000 0.000) 0.037 0.619 ( 0.248 0.000 0.000) 0.248 0.628 ( -2.636 0.000 0.000) 2.636 0.628 ( 1.706 0.000 0.000) 1.706 0.630 ( 0.932 0.000 0.000) 0.932 0.642 ( -3.901 0.000 0.000) 3.901 0.643 ( -3.417 0.000 0.000) 3.417 0.651 ( -5.390 0.000 0.000) 5.390 0.685 ( 0.305 0.000 0.000) 0.305 0.711 ( -0.080 0.000 0.000) 0.080 0.712 ( 6.033 0.000 0.000) 6.033 0.715 ( -2.991 0.000 0.000) 2.991 0.755 ( 3.131 0.000 0.000) 3.131 0.757 ( -2.290 0.000 0.000) 2.290 0.761 ( 0.689 0.000 0.000) 0.689 0.765 ( -2.114 0.000 0.000) 2.114 0.767 ( 0.525 0.000 0.000) 0.525 0.783 ( 2.708 0.000 0.000) 2.708 0.794 ( -0.447 0.000 0.000) 0.447 0.800 ( -0.968 0.000 0.000) 0.968 0.826 ( -1.222 0.000 0.000) 1.222 0.845 ( -0.661 0.000 0.000) 0.661 0.850 ( -0.338 0.000 0.000) 0.338 0.856 ( 1.064 0.000 0.000) 1.064 0.878 ( 1.973 0.000 0.000) 1.973 0.882 ( -1.059 0.000 0.000) 1.059 0.890 ( 2.282 0.000 0.000) 2.282 0.909 ( 1.294 0.000 0.000) 1.294 0.912 ( -0.168 0.000 0.000) 0.168 0.920 ( 1.823 0.000 0.000) 1.823 0.921 ( -0.317 0.000 0.000) 0.317 0.932 ( 3.429 0.000 0.000) 3.429 0.944 ( 0.853 0.000 0.000) 0.853 0.966 ( 1.465 0.000 0.000) 1.465 0.968 ( 3.223 0.000 0.000) 3.223 1.010 ( -4.476 0.000 0.000) 4.476 1.013 ( 5.668 0.000 0.000) 5.668 1.025 ( -0.964 0.000 0.000) 0.964 1.033 ( -1.054 0.000 0.000) 1.054 1.057 ( 0.501 0.000 0.000) 0.501 1.066 ( -3.238 0.000 0.000) 3.238 1.084 ( 1.091 0.000 0.000) 1.091 1.096 ( 0.829 0.000 0.000) 0.829 1.099 ( -3.494 0.000 0.000) 3.494 1.111 ( -1.186 0.000 0.000) 1.186 1.138 ( -1.599 0.000 0.000) 1.599 1.159 ( 2.830 0.000 0.000) 2.830 1.174 ( 2.679 0.000 0.000) 2.679 1.199 ( -3.704 0.000 0.000) 3.704 1.211 ( 0.364 0.000 0.000) 0.364 1.230 ( -2.578 0.000 0.000) 2.578 1.266 ( -2.981 0.000 0.000) 2.981 1.269 ( -2.371 0.000 0.000) 2.371 1.269 ( -0.306 0.000 0.000) 0.306 1.281 ( 1.749 0.000 0.000) 1.749 1.308 ( 1.463 0.000 0.000) 1.463 1.334 ( 0.438 0.000 0.000) 0.438 1.340 ( 1.898 0.000 0.000) 1.898 1.343 ( 3.700 0.000 0.000) 3.700 1.376 ( -0.815 0.000 0.000) 0.815 1.380 ( -0.497 0.000 0.000) 0.497 1.392 ( 1.521 0.000 0.000) 1.521 1.398 ( 0.737 0.000 0.000) 0.737 1.402 ( -0.586 0.000 0.000) 0.586 1.410 ( 0.879 0.000 0.000) 0.879 1.416 ( 0.618 0.000 0.000) 0.618 1.416 ( -0.310 0.000 0.000) 0.310 1.453 ( -6.290 0.000 0.000) 6.290 1.457 ( 1.229 0.000 0.000) 1.229 1.471 ( -1.233 0.000 0.000) 1.233 1.511 ( -1.772 0.000 0.000) 1.772 1.516 ( 1.770 0.000 0.000) 1.770 1.529 ( -1.293 0.000 0.000) 1.293 1.536 ( 0.129 0.000 0.000) 0.129 1.540 ( -0.800 0.000 0.000) 0.800 1.559 ( -0.970 0.000 0.000) 0.970 1.572 ( -0.195 0.000 0.000) 0.195 1.572 ( -1.703 0.000 0.000) 1.703 1.595 ( -1.012 0.000 0.000) 1.012 1.599 ( -0.146 0.000 0.000) 0.146 1.602 ( 1.575 0.000 0.000) 1.575 1.604 ( -0.153 0.000 0.000) 0.153 1.612 ( 0.237 0.000 0.000) 0.237 1.617 ( 0.508 0.000 0.000) 0.508 1.621 ( 0.807 0.000 0.000) 0.807 1.637 ( 0.555 0.000 0.000) 0.555 1.642 ( 1.889 0.000 0.000) 1.889 1.667 ( -0.788 0.000 0.000) 0.788 1.671 ( 1.808 0.000 0.000) 1.808 1.695 ( 3.532 0.000 0.000) 3.532 1.711 ( -1.734 0.000 0.000) 1.734 1.720 ( 2.277 0.000 0.000) 2.277 1.721 ( -1.940 0.000 0.000) 1.940 1.741 ( -3.450 0.000 0.000) 3.450 1.755 ( 0.117 0.000 0.000) 0.117 1.769 ( 1.353 0.000 0.000) 1.353 1.780 ( 0.175 0.000 0.000) 0.175 1.824 ( -1.467 0.000 0.000) 1.467 1.824 ( -1.093 0.000 0.000) 1.093 1.900 ( 1.697 0.000 0.000) 1.697 1.977 ( -1.136 0.000 0.000) 1.136 1.985 ( -0.024 0.000 0.000) 0.024 1.991 ( 0.827 0.000 0.000) 0.827 1.993 ( 1.445 0.000 0.000) 1.445 1.993 ( 0.619 0.000 0.000) 0.619 2.020 ( -0.864 0.000 0.000) 0.864 2.028 ( 2.780 0.000 0.000) 2.780 2.039 ( 0.538 0.000 0.000) 0.538 2.051 ( 1.020 0.000 0.000) 1.020 2.064 ( 2.234 0.000 0.000) 2.234 2.078 ( -2.605 0.000 0.000) 2.605 2.104 ( -1.132 0.000 0.000) 1.132 2.106 ( -0.297 0.000 0.000) 0.297 2.107 ( -0.280 0.000 0.000) 0.280 2.117 ( -0.158 0.000 0.000) 0.158 2.119 ( 1.039 0.000 0.000) 1.039 2.124 ( -1.051 0.000 0.000) 1.051 2.131 ( -0.442 0.000 0.000) 0.442 2.143 ( 1.106 0.000 0.000) 1.106 2.149 ( 0.838 0.000 0.000) 0.838 2.179 ( 0.095 0.000 0.000) 0.095 2.203 ( -0.185 0.000 0.000) 0.185 2.205 ( 2.087 0.000 0.000) 2.087 2.274 ( -1.437 0.000 0.000) 1.437 2.424 ( -12.768 0.000 0.000) 12.768 2.540 ( -3.112 0.000 0.000) 3.112 2.556 ( -3.088 0.000 0.000) 3.088 2.715 ( 5.500 0.000 0.000) 5.500 3.013 ( -9.019 0.000 0.000) 9.019 3.142 ( 0.128 0.000 0.000) 0.128 3.162 ( -0.512 0.000 0.000) 0.512 3.218 ( 2.110 0.000 0.000) 2.110 3.243 ( 1.861 0.000 0.000) 1.861 3.347 ( 13.793 0.000 0.000) 13.793 3.377 ( 0.440 0.000 0.000) 0.440 3.396 ( 0.357 0.000 0.000) 0.357 3.405 ( 0.657 0.000 0.000) 0.657 3.409 ( 0.618 0.000 0.000) 0.618 3.418 ( 0.123 0.000 0.000) 0.123 3.445 ( -0.486 0.000 0.000) 0.486 3.447 ( -0.360 0.000 0.000) 0.360 3.448 ( -0.354 0.000 0.000) 0.354 3.811 ( -6.235 0.000 0.000) 6.235 3.964 ( -0.062 0.000 0.000) 0.062 3.971 ( 0.096 0.000 0.000) 0.096 4.088 ( 11.086 0.000 0.000) 11.086 4.322 ( 0.294 0.000 0.000) 0.294 4.323 ( 0.437 0.000 0.000) 0.437 4.323 ( 0.137 0.000 0.000) 0.137 4.326 ( 0.379 0.000 0.000) 0.379 4.334 ( 0.067 0.000 0.000) 0.067 4.337 ( -0.230 0.000 0.000) 0.230 4.340 ( -0.088 0.000 0.000) 0.088 4.341 ( 0.024 0.000 0.000) 0.024 4.342 ( -0.279 0.000 0.000) 0.279 4.343 ( 0.074 0.000 0.000) 0.074 4.344 ( -0.041 0.000 0.000) 0.041 4.345 ( 0.173 0.000 0.000) 0.173 4.360 ( -0.504 0.000 0.000) 0.504 4.360 ( -0.502 0.000 0.000) 0.502 4.368 ( 0.256 0.000 0.000) 0.256 4.383 ( -0.398 0.000 0.000) 0.398 4.543 ( -8.421 0.000 0.000) 8.421 5.942 ( -0.314 0.000 0.000) 0.314 5.945 ( -0.040 0.000 0.000) 0.040 5.945 ( -0.187 0.000 0.000) 0.187 6.017 ( -4.455 0.000 0.000) 4.455 6.279 ( 0.406 0.000 0.000) 0.406 6.285 ( 0.799 0.000 0.000) 0.799 6.306 ( -0.183 0.000 0.000) 0.183 6.315 ( -0.348 0.000 0.000) 0.348 6.327 ( 0.991 0.000 0.000) 0.991 6.373 ( -2.361 0.000 0.000) 2.361 6.405 ( 0.752 0.000 0.000) 0.752 6.431 ( 0.681 0.000 0.000) 0.681 6.433 ( 1.364 0.000 0.000) 1.364 6.459 ( 4.824 0.000 0.000) 4.824 6.584 ( -2.604 0.000 0.000) 2.604 6.591 ( -2.990 0.000 0.000) 2.990 6.687 ( 5.714 0.000 0.000) 5.714 6.852 ( 2.310 0.000 0.000) 2.310 6.861 ( 1.249 0.000 0.000) 1.249 6.904 ( 5.510 0.000 0.000) 5.510 7.000 ( -0.248 0.000 0.000) 0.248 7.010 ( -2.088 0.000 0.000) 2.088 7.024 ( -2.554 0.000 0.000) 2.554 7.042 ( -0.613 0.000 0.000) 0.613 7.129 ( -3.855 0.000 0.000) 3.855 7.193 ( -0.750 0.000 0.000) 0.750 7.196 ( -0.649 0.000 0.000) 0.649 7.233 ( -5.322 0.000 0.000) 5.322 7.286 ( -1.056 0.000 0.000) 1.056 7.331 ( 0.334 0.000 0.000) 0.334 7.353 ( 0.132 0.000 0.000) 0.132 7.357 ( -3.363 0.000 0.000) 3.363 7.386 ( 2.243 0.000 0.000) 2.243 7.386 ( 2.314 0.000 0.000) 2.314 7.427 ( 3.389 0.000 0.000) 3.389 7.486 ( 0.318 0.000 0.000) 0.318 7.491 ( 0.430 0.000 0.000) 0.430 7.496 ( 0.199 0.000 0.000) 0.199 7.496 ( 0.369 0.000 0.000) 0.369 7.500 ( 0.563 0.000 0.000) 0.563 7.603 ( 0.204 0.000 0.000) 0.204 7.609 ( -0.409 0.000 0.000) 0.409 7.609 ( -0.409 0.000 0.000) 0.409 7.611 ( -0.202 0.000 0.000) 0.202 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( -5.676 0.000 0.000) 5.676 0.229 ( 5.676 0.000 0.000) 5.676 0.335 ( -5.886 0.000 0.000) 5.886 0.335 ( 5.886 0.000 0.000) 5.886 0.398 ( -0.837 0.000 0.000) 0.837 0.398 ( 0.837 0.000 0.000) 0.837 0.412 ( -5.118 0.000 0.000) 5.118 0.412 ( 5.118 0.000 0.000) 5.118 0.447 ( -2.563 0.000 0.000) 2.563 0.447 ( 2.563 0.000 0.000) 2.563 0.465 ( -1.945 0.000 0.000) 1.945 0.465 ( 1.945 0.000 0.000) 1.945 0.488 ( -2.440 0.000 0.000) 2.440 0.488 ( 2.440 0.000 0.000) 2.440 0.535 ( -2.075 0.000 0.000) 2.075 0.535 ( 2.075 0.000 0.000) 2.075 0.545 ( -2.410 0.000 0.000) 2.410 0.545 ( 2.410 0.000 0.000) 2.410 0.560 ( -0.391 0.000 0.000) 0.391 0.560 ( 0.391 0.000 0.000) 0.391 0.584 ( -0.370 0.000 0.000) 0.370 0.584 ( 0.370 0.000 0.000) 0.370 0.612 ( -0.280 0.000 0.000) 0.280 0.612 ( 0.280 0.000 0.000) 0.280 0.620 ( -0.050 0.000 0.000) 0.050 0.620 ( 0.050 0.000 0.000) 0.050 0.652 ( -1.686 0.000 0.000) 1.686 0.652 ( 1.686 0.000 0.000) 1.686 0.678 ( -1.490 0.000 0.000) 1.490 0.678 ( 1.490 0.000 0.000) 1.490 0.689 ( -3.866 0.000 0.000) 3.866 0.689 ( 3.866 0.000 0.000) 3.866 0.727 ( -1.196 0.000 0.000) 1.196 0.727 ( 1.196 0.000 0.000) 1.196 0.772 ( -0.502 0.000 0.000) 0.502 0.772 ( 0.502 0.000 0.000) 0.502 0.803 ( -0.165 0.000 0.000) 0.165 0.803 ( 0.165 0.000 0.000) 0.165 0.812 ( -1.587 0.000 0.000) 1.587 0.812 ( 1.587 0.000 0.000) 1.587 0.818 ( -1.115 0.000 0.000) 1.115 0.818 ( 1.115 0.000 0.000) 1.115 0.846 ( -1.247 0.000 0.000) 1.247 0.846 ( 1.247 0.000 0.000) 1.247 0.877 ( -3.448 0.000 0.000) 3.448 0.877 ( 3.448 0.000 0.000) 3.448 0.902 ( -0.806 0.000 0.000) 0.806 0.902 ( 0.806 0.000 0.000) 0.806 0.915 ( -0.354 0.000 0.000) 0.354 0.915 ( 0.354 0.000 0.000) 0.354 0.925 ( -1.692 0.000 0.000) 1.692 0.925 ( 1.692 0.000 0.000) 1.692 0.952 ( -1.164 0.000 0.000) 1.164 0.952 ( 1.164 0.000 0.000) 1.164 0.987 ( -0.296 0.000 0.000) 0.296 0.987 ( 0.296 0.000 0.000) 0.296 0.998 ( -1.937 0.000 0.000) 1.937 0.998 ( 1.937 0.000 0.000) 1.937 1.023 ( -1.537 0.000 0.000) 1.537 1.023 ( 1.537 0.000 0.000) 1.537 1.029 ( -3.142 0.000 0.000) 3.142 1.029 ( 3.142 0.000 0.000) 3.142 1.073 ( -0.145 0.000 0.000) 0.145 1.073 ( 0.145 0.000 0.000) 0.145 1.121 ( -4.552 0.000 0.000) 4.552 1.121 ( 4.552 0.000 0.000) 4.552 1.139 ( -2.869 0.000 0.000) 2.869 1.139 ( 2.869 0.000 0.000) 2.869 1.218 ( -0.640 0.000 0.000) 0.640 1.218 ( 0.640 0.000 0.000) 0.640 1.219 ( -2.264 0.000 0.000) 2.264 1.219 ( 2.264 0.000 0.000) 2.264 1.242 ( -1.257 0.000 0.000) 1.257 1.242 ( 1.257 0.000 0.000) 1.257 1.258 ( -4.364 0.000 0.000) 4.364 1.258 ( 4.364 0.000 0.000) 4.364 1.294 ( -1.177 0.000 0.000) 1.177 1.294 ( 1.177 0.000 0.000) 1.177 1.377 ( -0.950 0.000 0.000) 0.950 1.377 ( 0.950 0.000 0.000) 0.950 1.383 ( -0.738 0.000 0.000) 0.738 1.383 ( 0.738 0.000 0.000) 0.738 1.395 ( -0.863 0.000 0.000) 0.863 1.395 ( 0.863 0.000 0.000) 0.863 1.413 ( -0.432 0.000 0.000) 0.432 1.413 ( 0.432 0.000 0.000) 0.432 1.427 ( -0.855 0.000 0.000) 0.855 1.427 ( 0.855 0.000 0.000) 0.855 1.433 ( -2.282 0.000 0.000) 2.282 1.433 ( 2.282 0.000 0.000) 2.282 1.459 ( -2.480 0.000 0.000) 2.480 1.459 ( 2.480 0.000 0.000) 2.480 1.538 ( -0.828 0.000 0.000) 0.828 1.538 ( 0.828 0.000 0.000) 0.828 1.542 ( -0.619 0.000 0.000) 0.619 1.542 ( 0.619 0.000 0.000) 0.619 1.557 ( -1.385 0.000 0.000) 1.385 1.557 ( 1.385 0.000 0.000) 1.385 1.575 ( -2.884 0.000 0.000) 2.884 1.575 ( 2.884 0.000 0.000) 2.884 1.610 ( -0.695 0.000 0.000) 0.695 1.610 ( 0.695 0.000 0.000) 0.695 1.617 ( -2.776 0.000 0.000) 2.776 1.617 ( 2.776 0.000 0.000) 2.776 1.621 ( -0.068 0.000 0.000) 0.068 1.621 ( 0.068 0.000 0.000) 0.068 1.640 ( -3.110 0.000 0.000) 3.110 1.640 ( 3.110 0.000 0.000) 3.110 1.679 ( -1.915 0.000 0.000) 1.915 1.679 ( 1.915 0.000 0.000) 1.915 1.680 ( -2.820 0.000 0.000) 2.820 1.680 ( 2.820 0.000 0.000) 2.820 1.719 ( -1.529 0.000 0.000) 1.529 1.719 ( 1.529 0.000 0.000) 1.529 1.760 ( -2.096 0.000 0.000) 2.096 1.760 ( 2.096 0.000 0.000) 2.096 1.785 ( -1.131 0.000 0.000) 1.131 1.785 ( 1.131 0.000 0.000) 1.131 1.801 ( -1.422 0.000 0.000) 1.422 1.801 ( 1.422 0.000 0.000) 1.422 1.941 ( -2.325 0.000 0.000) 2.325 1.941 ( 2.325 0.000 0.000) 2.325 1.995 ( -0.700 0.000 0.000) 0.700 1.995 ( 0.700 0.000 0.000) 0.700 2.003 ( -0.006 0.000 0.000) 0.006 2.003 ( 0.006 0.000 0.000) 0.006 2.029 ( -1.959 0.000 0.000) 1.959 2.029 ( 1.959 0.000 0.000) 1.959 2.058 ( -0.567 0.000 0.000) 0.567 2.058 ( 0.567 0.000 0.000) 0.567 2.075 ( -1.938 0.000 0.000) 1.938 2.075 ( 1.938 0.000 0.000) 1.938 2.104 ( -1.083 0.000 0.000) 1.083 2.104 ( 1.083 0.000 0.000) 1.083 2.108 ( -0.682 0.000 0.000) 0.682 2.108 ( 0.682 0.000 0.000) 0.682 2.116 ( -0.985 0.000 0.000) 0.985 2.116 ( 0.985 0.000 0.000) 0.985 2.157 ( -0.139 0.000 0.000) 0.139 2.157 ( 0.139 0.000 0.000) 0.139 2.172 ( -2.295 0.000 0.000) 2.295 2.172 ( 2.295 0.000 0.000) 2.295 2.224 ( -5.725 0.000 0.000) 5.725 2.224 ( 5.725 0.000 0.000) 5.725 2.242 ( -1.808 0.000 0.000) 1.808 2.242 ( 1.808 0.000 0.000) 1.808 2.512 ( -0.623 0.000 0.000) 0.623 2.512 ( 0.623 0.000 0.000) 0.623 2.845 ( -8.136 0.000 0.000) 8.136 2.845 ( 8.136 0.000 0.000) 8.136 3.149 ( -0.599 0.000 0.000) 0.599 3.149 ( 0.599 0.000 0.000) 0.599 3.251 ( -0.936 0.000 0.000) 0.936 3.251 ( 0.936 0.000 0.000) 0.936 3.387 ( -0.461 0.000 0.000) 0.461 3.387 ( 0.461 0.000 0.000) 0.461 3.416 ( -0.399 0.000 0.000) 0.399 3.416 ( 0.399 0.000 0.000) 0.399 3.425 ( -0.943 0.000 0.000) 0.943 3.425 ( 0.943 0.000 0.000) 0.943 3.443 ( -0.026 0.000 0.000) 0.026 3.443 ( 0.026 0.000 0.000) 0.026 3.626 ( -12.813 0.000 0.000) 12.813 3.626 ( 12.813 0.000 0.000) 12.813 3.969 ( -0.298 0.000 0.000) 0.298 3.969 ( 0.298 0.000 0.000) 0.298 4.319 ( -6.161 0.000 0.000) 6.161 4.319 ( 6.161 0.000 0.000) 6.161 4.328 ( -1.744 0.000 0.000) 1.744 4.328 ( 1.744 0.000 0.000) 1.744 4.332 ( -0.434 0.000 0.000) 0.434 4.332 ( 0.434 0.000 0.000) 0.434 4.336 ( -2.479 0.000 0.000) 2.479 4.336 ( 2.479 0.000 0.000) 2.479 4.338 ( -0.076 0.000 0.000) 0.076 4.338 ( 0.076 0.000 0.000) 0.076 4.343 ( -0.109 0.000 0.000) 0.109 4.343 ( 0.109 0.000 0.000) 0.109 4.350 ( -0.566 0.000 0.000) 0.566 4.350 ( 0.566 0.000 0.000) 0.566 4.353 ( -1.782 0.000 0.000) 1.782 4.353 ( 1.782 0.000 0.000) 1.782 4.374 ( -0.438 0.000 0.000) 0.438 4.374 ( 0.438 0.000 0.000) 0.438 5.941 ( -0.197 0.000 0.000) 0.197 5.941 ( 0.197 0.000 0.000) 0.197 5.957 ( -1.699 0.000 0.000) 1.699 5.957 ( 1.699 0.000 0.000) 1.699 6.301 ( -1.903 0.000 0.000) 1.903 6.301 ( 1.903 0.000 0.000) 1.903 6.303 ( -0.865 0.000 0.000) 0.865 6.303 ( 0.865 0.000 0.000) 0.865 6.325 ( -2.100 0.000 0.000) 2.100 6.325 ( 2.100 0.000 0.000) 2.100 6.421 ( -0.786 0.000 0.000) 0.786 6.421 ( 0.786 0.000 0.000) 0.786 6.517 ( -4.721 0.000 0.000) 4.721 6.517 ( 4.721 0.000 0.000) 4.721 6.537 ( -2.946 0.000 0.000) 2.946 6.537 ( 2.946 0.000 0.000) 2.946 6.808 ( -6.096 0.000 0.000) 6.096 6.808 ( 6.096 0.000 0.000) 6.096 6.930 ( -5.650 0.000 0.000) 5.650 6.930 ( 5.650 0.000 0.000) 5.650 6.983 ( -2.124 0.000 0.000) 2.124 6.983 ( 2.124 0.000 0.000) 2.124 7.016 ( -1.986 0.000 0.000) 1.986 7.016 ( 1.986 0.000 0.000) 1.986 7.137 ( -3.994 0.000 0.000) 3.994 7.137 ( 3.994 0.000 0.000) 3.994 7.185 ( -0.135 0.000 0.000) 0.135 7.185 ( 0.135 0.000 0.000) 0.135 7.299 ( -2.239 0.000 0.000) 2.239 7.299 ( 2.239 0.000 0.000) 2.239 7.342 ( -0.742 0.000 0.000) 0.742 7.342 ( 0.742 0.000 0.000) 0.742 7.410 ( -0.099 0.000 0.000) 0.099 7.410 ( 0.099 0.000 0.000) 0.099 7.476 ( -1.581 0.000 0.000) 1.581 7.476 ( 1.581 0.000 0.000) 1.581 7.496 ( -0.169 0.000 0.000) 0.169 7.496 ( 0.169 0.000 0.000) 0.169 7.505 ( -0.248 0.000 0.000) 0.248 7.505 ( 0.248 0.000 0.000) 0.248 7.603 ( -0.008 0.000 0.000) 0.008 7.603 ( 0.008 0.000 0.000) 0.008 7.607 ( -0.210 0.000 0.000) 0.210 7.607 ( 0.210 0.000 0.000) 0.210 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 6.949 -0.440 0.000) 6.962 0.256 ( -4.924 -1.869 0.000) 5.267 0.256 ( 2.700 7.039 0.000) 7.539 0.355 ( 2.443 0.563 0.000) 2.507 0.357 ( -0.025 -2.172 0.000) 2.173 0.359 ( 1.282 1.342 0.000) 1.856 0.377 ( -2.621 2.421 0.000) 3.568 0.422 ( -0.409 -1.938 0.000) 1.980 0.450 ( -0.888 -1.628 0.000) 1.854 0.462 ( 0.035 -1.181 0.000) 1.182 0.471 ( -2.540 -0.222 0.000) 2.549 0.490 ( 0.375 2.052 0.000) 2.086 0.498 ( 3.923 3.081 0.000) 4.988 0.510 ( 1.274 1.417 0.000) 1.905 0.519 ( -0.207 -3.569 0.000) 3.575 0.544 ( 2.765 0.443 0.000) 2.800 0.546 ( -2.458 0.777 0.000) 2.578 0.556 ( -0.478 -0.388 0.000) 0.616 0.577 ( -3.538 -1.297 0.000) 3.768 0.589 ( 0.554 1.114 0.000) 1.244 0.596 ( -1.483 0.280 0.000) 1.509 0.605 ( -2.034 -0.985 0.000) 2.260 0.608 ( -1.183 -1.329 0.000) 1.779 0.609 ( -0.591 0.059 0.000) 0.594 0.625 ( 1.752 0.181 0.000) 1.761 0.629 ( -0.838 0.754 0.000) 1.128 0.637 ( -0.101 -2.921 0.000) 2.922 0.648 ( -1.015 -0.131 0.000) 1.023 0.654 ( 2.274 -1.700 0.000) 2.839 0.680 ( 1.545 -1.330 0.000) 2.039 0.700 ( -0.731 2.173 0.000) 2.293 0.715 ( 0.223 4.610 0.000) 4.615 0.718 ( 0.468 -2.285 0.000) 2.333 0.720 ( 0.306 -0.315 0.000) 0.439 0.750 ( 0.616 -1.608 0.000) 1.722 0.757 ( 0.460 1.257 0.000) 1.339 0.760 ( -0.850 0.870 0.000) 1.217 0.784 ( 0.943 -0.685 0.000) 1.165 0.785 ( -1.748 0.996 0.000) 2.012 0.791 ( 1.597 0.367 0.000) 1.638 0.823 ( 2.098 -1.997 0.000) 2.897 0.840 ( 2.112 0.726 0.000) 2.233 0.843 ( -0.220 0.855 0.000) 0.882 0.847 ( -0.029 -0.207 0.000) 0.209 0.852 ( -1.248 -1.538 0.000) 1.981 0.856 ( 0.613 3.137 0.000) 3.196 0.879 ( 0.062 -0.350 0.000) 0.355 0.889 ( -0.153 1.263 0.000) 1.272 0.908 ( 0.173 0.495 0.000) 0.525 0.917 ( -0.292 2.562 0.000) 2.579 0.927 ( 2.092 -1.548 0.000) 2.602 0.930 ( -0.169 0.573 0.000) 0.597 0.951 ( -2.481 -1.431 0.000) 2.863 0.963 ( -0.077 -1.350 0.000) 1.352 0.966 ( 0.306 1.225 0.000) 1.262 1.002 ( 2.534 1.675 0.000) 3.037 1.002 ( 2.420 2.082 0.000) 3.192 1.015 ( -0.241 -0.667 0.000) 0.709 1.023 ( -0.073 -0.597 0.000) 0.601 1.026 ( -1.257 -1.763 0.000) 2.165 1.036 ( 0.340 1.675 0.000) 1.709 1.057 ( -3.764 1.958 0.000) 4.242 1.074 ( 1.598 -2.234 0.000) 2.747 1.100 ( -1.660 2.688 0.000) 3.159 1.111 ( 1.366 -0.328 0.000) 1.404 1.112 ( 0.641 0.419 0.000) 0.766 1.126 ( 1.684 -3.226 0.000) 3.639 1.157 ( 1.484 1.093 0.000) 1.843 1.198 ( -0.045 -1.665 0.000) 1.666 1.198 ( 0.674 -1.274 0.000) 1.441 1.208 ( -3.319 -1.074 0.000) 3.489 1.233 ( -2.324 2.637 0.000) 3.515 1.261 ( -0.556 -0.472 0.000) 0.729 1.262 ( 0.168 -1.218 0.000) 1.230 1.278 ( 0.763 0.718 0.000) 1.048 1.287 ( -0.167 -0.198 0.000) 0.259 1.315 ( 3.101 0.721 0.000) 3.184 1.332 ( -0.133 1.576 0.000) 1.581 1.353 ( 0.849 1.958 0.000) 2.134 1.358 ( -3.281 -0.267 0.000) 3.292 1.366 ( -0.135 -3.590 0.000) 3.592 1.370 ( 2.114 2.325 0.000) 3.142 1.381 ( -1.050 0.311 0.000) 1.095 1.391 ( -0.700 -1.753 0.000) 1.888 1.400 ( -0.174 0.241 0.000) 0.297 1.407 ( 0.151 0.477 0.000) 0.500 1.426 ( 1.933 -1.253 0.000) 2.304 1.432 ( 0.917 1.771 0.000) 1.994 1.452 ( -0.993 -1.277 0.000) 1.617 1.456 ( 0.291 1.700 0.000) 1.725 1.468 ( -0.964 -0.908 0.000) 1.325 1.489 ( -1.455 -1.045 0.000) 1.792 1.508 ( -2.179 -0.500 0.000) 2.236 1.517 ( -0.026 -2.471 0.000) 2.471 1.534 ( -1.925 -1.750 0.000) 2.602 1.541 ( 0.156 -0.092 0.000) 0.181 1.549 ( -0.490 0.013 0.000) 0.490 1.564 ( 1.806 0.244 0.000) 1.823 1.574 ( -0.471 0.564 0.000) 0.735 1.579 ( -0.091 -0.446 0.000) 0.455 1.590 ( -0.126 0.331 0.000) 0.354 1.604 ( 1.319 0.917 0.000) 1.606 1.619 ( 0.738 0.249 0.000) 0.779 1.620 ( 1.372 0.202 0.000) 1.387 1.633 ( -0.304 1.795 0.000) 1.820 1.653 ( 0.989 2.962 0.000) 3.123 1.656 ( 2.967 -0.507 0.000) 3.010 1.668 ( -0.790 -0.633 0.000) 1.012 1.671 ( 0.095 0.939 0.000) 0.943 1.674 ( 2.401 -1.565 0.000) 2.867 1.677 ( 0.509 0.942 0.000) 1.071 1.694 ( -1.825 1.839 0.000) 2.591 1.720 ( -1.189 0.682 0.000) 1.370 1.725 ( -0.767 -0.101 0.000) 0.774 1.747 ( 0.702 -1.013 0.000) 1.233 1.756 ( -0.205 0.068 0.000) 0.216 1.773 ( 0.115 0.045 0.000) 0.124 1.774 ( 0.375 0.766 0.000) 0.853 1.812 ( -0.882 -1.426 0.000) 1.677 1.857 ( 0.615 -0.383 0.000) 0.724 1.915 ( 1.378 1.480 0.000) 2.022 1.972 ( -0.893 -0.066 0.000) 0.895 1.974 ( 0.943 1.045 0.000) 1.407 1.984 ( -1.478 0.481 0.000) 1.554 1.986 ( -0.337 -0.391 0.000) 0.516 2.005 ( 1.257 -1.308 0.000) 1.814 2.014 ( 0.597 -0.746 0.000) 0.955 2.031 ( 0.484 1.545 0.000) 1.619 2.037 ( 0.746 -0.043 0.000) 0.747 2.041 ( 0.046 0.658 0.000) 0.659 2.061 ( 0.810 0.514 0.000) 0.959 2.065 ( -1.460 -1.509 0.000) 2.100 2.080 ( -1.273 -1.343 0.000) 1.851 2.098 ( -0.532 -0.523 0.000) 0.746 2.103 ( -0.917 -0.987 0.000) 1.347 2.110 ( 0.356 0.188 0.000) 0.403 2.129 ( -0.938 -0.262 0.000) 0.974 2.129 ( 0.408 0.150 0.000) 0.435 2.142 ( -0.068 0.696 0.000) 0.699 2.150 ( 0.370 0.894 0.000) 0.968 2.153 ( 0.595 -0.012 0.000) 0.595 2.200 ( 1.705 -0.790 0.000) 1.879 2.203 ( -0.383 1.800 0.000) 1.840 2.228 ( 2.022 1.893 0.000) 2.770 2.257 ( -1.726 -1.284 0.000) 2.151 2.438 ( 1.329 -9.843 0.000) 9.932 2.458 ( -10.346 2.624 0.000) 10.674 2.518 ( -2.270 -1.759 0.000) 2.872 2.709 ( 3.884 0.226 0.000) 3.891 2.962 ( -3.142 -11.824 0.000) 12.234 3.004 ( -9.846 0.198 0.000) 9.848 3.084 ( -6.938 -3.064 0.000) 7.585 3.339 ( 7.292 4.394 0.000) 8.513 3.370 ( 10.225 1.668 0.000) 10.360 3.382 ( 0.476 0.467 0.000) 0.666 3.396 ( 0.962 1.641 0.000) 1.902 3.405 ( 0.668 0.858 0.000) 1.088 3.410 ( 0.630 0.822 0.000) 1.035 3.422 ( 1.183 0.383 0.000) 1.244 3.438 ( -0.664 -0.244 0.000) 0.708 3.440 ( -0.134 1.412 0.000) 1.419 3.445 ( 4.006 9.502 0.000) 10.312 3.454 ( 1.050 0.266 0.000) 1.083 3.793 ( -4.511 -2.566 0.000) 5.190 3.970 ( 0.712 0.694 0.000) 0.994 4.051 ( 9.601 -3.298 0.000) 10.151 4.064 ( -2.403 9.178 0.000) 9.488 4.322 ( 0.087 0.233 0.000) 0.249 4.324 ( 0.169 0.162 0.000) 0.234 4.327 ( 0.271 0.146 0.000) 0.308 4.329 ( 0.324 0.336 0.000) 0.467 4.333 ( -0.115 -0.032 0.000) 0.119 4.337 ( -0.010 -0.165 0.000) 0.166 4.339 ( -0.051 0.230 0.000) 0.236 4.340 ( -0.056 -0.011 0.000) 0.057 4.341 ( -0.075 -0.245 0.000) 0.256 4.343 ( 0.069 -0.166 0.000) 0.180 4.346 ( -0.025 0.042 0.000) 0.049 4.347 ( 0.115 0.192 0.000) 0.223 4.354 ( -0.344 -0.449 0.000) 0.566 4.362 ( -0.481 0.265 0.000) 0.550 4.363 ( 0.191 -0.444 0.000) 0.484 4.378 ( -0.413 -0.433 0.000) 0.599 4.468 ( -7.544 -7.532 0.000) 10.661 5.928 ( -0.616 -0.660 0.000) 0.903 5.940 ( -0.488 -0.384 0.000) 0.621 5.942 ( -0.519 -0.628 0.000) 0.815 5.982 ( -2.895 -2.815 0.000) 4.038 6.256 ( -0.870 -0.084 0.000) 0.874 6.261 ( -1.150 -0.273 0.000) 1.182 6.300 ( -0.419 -0.808 0.000) 0.910 6.337 ( 1.736 1.154 0.000) 2.085 6.352 ( -2.352 -2.835 0.000) 3.684 6.380 ( 1.886 0.475 0.000) 1.944 6.399 ( -1.732 -0.469 0.000) 1.795 6.415 ( 1.983 -3.091 0.000) 3.672 6.474 ( 1.883 5.465 0.000) 5.781 6.487 ( 3.424 6.117 0.000) 7.010 6.597 ( 1.239 -0.036 0.000) 1.239 6.627 ( 0.174 1.756 0.000) 1.764 6.697 ( 3.921 2.139 0.000) 4.466 6.844 ( -0.449 0.985 0.000) 1.082 6.893 ( 2.396 -2.587 0.000) 3.526 6.918 ( -0.095 3.410 0.000) 3.411 6.994 ( -1.956 -1.434 0.000) 2.425 6.994 ( -1.113 -1.660 0.000) 1.998 6.999 ( -0.876 -0.826 0.000) 1.204 7.029 ( -1.096 -0.750 0.000) 1.328 7.124 ( -0.306 -2.676 0.000) 2.694 7.158 ( -1.654 2.159 0.000) 2.720 7.201 ( -0.198 0.772 0.000) 0.797 7.237 ( 0.579 -4.309 0.000) 4.348 7.284 ( -3.511 2.140 0.000) 4.111 7.292 ( -0.099 -3.013 0.000) 3.015 7.331 ( -1.197 -0.423 0.000) 1.270 7.339 ( -1.701 -2.991 0.000) 3.441 7.397 ( 1.895 1.403 0.000) 2.358 7.427 ( 0.106 2.362 0.000) 2.364 7.444 ( 2.534 0.386 0.000) 2.564 7.474 ( -0.630 -0.672 0.000) 0.922 7.492 ( -0.085 0.632 0.000) 0.637 7.498 ( 0.654 0.965 0.000) 1.166 7.512 ( 0.868 0.529 0.000) 1.017 7.514 ( 0.966 0.831 0.000) 1.274 7.604 ( 0.041 0.072 0.000) 0.083 7.604 ( -0.215 -0.237 0.000) 0.320 7.608 ( -0.240 -0.091 0.000) 0.257 7.610 ( -0.057 -0.227 0.000) 0.234 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( -2.520 1.916 0.000) 3.166 0.235 ( 2.520 1.916 0.000) 3.166 0.330 ( -4.148 -1.881 0.000) 4.555 0.330 ( 4.148 -1.881 0.000) 4.555 0.377 ( -1.668 -1.019 0.000) 1.954 0.377 ( 1.668 -1.019 0.000) 1.954 0.410 ( -2.972 -0.511 0.000) 3.016 0.410 ( 2.972 -0.511 0.000) 3.016 0.431 ( -3.635 -1.657 0.000) 3.995 0.431 ( 3.635 -1.657 0.000) 3.995 0.463 ( -4.023 0.983 0.000) 4.142 0.463 ( 4.023 0.983 0.000) 4.142 0.508 ( -0.618 -0.245 0.000) 0.665 0.508 ( 0.618 -0.245 0.000) 0.665 0.518 ( -2.021 0.640 0.000) 2.120 0.518 ( 2.021 0.640 0.000) 2.120 0.546 ( -1.314 0.916 0.000) 1.601 0.546 ( 1.314 0.916 0.000) 1.601 0.564 ( -0.820 -0.417 0.000) 0.919 0.564 ( 0.820 -0.417 0.000) 0.919 0.592 ( -0.684 -0.782 0.000) 1.038 0.592 ( 0.684 -0.782 0.000) 1.038 0.603 ( -0.943 0.507 0.000) 1.070 0.603 ( 0.943 0.507 0.000) 1.070 0.628 ( -0.553 -0.152 0.000) 0.573 0.628 ( 0.553 -0.152 0.000) 0.573 0.649 ( -0.259 0.449 0.000) 0.518 0.649 ( 0.259 0.449 0.000) 0.518 0.676 ( -2.685 -0.607 0.000) 2.753 0.676 ( 2.685 -0.607 0.000) 2.753 0.710 ( -0.202 -0.656 0.000) 0.687 0.710 ( 0.202 -0.656 0.000) 0.687 0.717 ( -0.989 0.749 0.000) 1.241 0.717 ( 0.989 0.749 0.000) 1.241 0.761 ( -2.003 -2.715 0.000) 3.373 0.761 ( 2.003 -2.715 0.000) 3.373 0.772 ( -2.388 0.037 0.000) 2.388 0.772 ( 2.388 0.037 0.000) 2.388 0.816 ( -0.495 -0.309 0.000) 0.583 0.816 ( 0.495 -0.309 0.000) 0.583 0.823 ( -2.186 -0.999 0.000) 2.403 0.823 ( 2.186 -0.999 0.000) 2.403 0.857 ( -0.326 -2.084 0.000) 2.110 0.857 ( 0.326 -2.084 0.000) 2.110 0.874 ( -0.349 0.272 0.000) 0.443 0.874 ( 0.349 0.272 0.000) 0.443 0.888 ( -0.573 2.620 0.000) 2.682 0.888 ( 0.573 2.620 0.000) 2.682 0.930 ( -1.171 0.698 0.000) 1.364 0.930 ( 1.171 0.698 0.000) 1.364 0.945 ( -0.157 -0.254 0.000) 0.298 0.945 ( 0.157 -0.254 0.000) 0.298 0.953 ( -0.277 2.860 0.000) 2.874 0.953 ( 0.277 2.860 0.000) 2.874 0.972 ( -4.624 -0.447 0.000) 4.645 0.972 ( 4.624 -0.447 0.000) 4.645 0.977 ( -0.536 -0.099 0.000) 0.545 0.977 ( 0.536 -0.099 0.000) 0.545 1.035 ( -1.533 0.770 0.000) 1.715 1.035 ( 1.533 0.770 0.000) 1.715 1.054 ( -0.109 2.336 0.000) 2.339 1.054 ( 0.109 2.336 0.000) 2.339 1.093 ( -0.036 -0.707 0.000) 0.708 1.093 ( 0.036 -0.707 0.000) 0.708 1.104 ( -1.848 1.742 0.000) 2.540 1.104 ( 1.848 1.742 0.000) 2.540 1.163 ( -1.912 -2.855 0.000) 3.436 1.163 ( 1.912 -2.855 0.000) 3.436 1.176 ( -0.429 -0.649 0.000) 0.778 1.176 ( 0.429 -0.649 0.000) 0.778 1.225 ( -0.368 0.513 0.000) 0.631 1.225 ( 0.368 0.513 0.000) 0.631 1.246 ( -1.752 -1.598 0.000) 2.371 1.246 ( 1.752 -1.598 0.000) 2.371 1.293 ( -1.848 -1.677 0.000) 2.495 1.293 ( 1.848 -1.677 0.000) 2.495 1.297 ( -0.619 4.571 0.000) 4.613 1.297 ( 0.619 4.571 0.000) 4.613 1.354 ( -0.264 0.138 0.000) 0.298 1.354 ( 0.264 0.138 0.000) 0.298 1.371 ( -0.738 0.286 0.000) 0.792 1.371 ( 0.738 0.286 0.000) 0.792 1.396 ( -0.350 -1.523 0.000) 1.563 1.396 ( 0.350 -1.523 0.000) 1.563 1.419 ( -2.085 -0.220 0.000) 2.097 1.419 ( 2.085 -0.220 0.000) 2.097 1.422 ( -0.889 0.787 0.000) 1.187 1.422 ( 0.889 0.787 0.000) 1.187 1.454 ( -2.548 -0.457 0.000) 2.588 1.454 ( 2.548 -0.457 0.000) 2.588 1.466 ( -0.598 1.711 0.000) 1.813 1.466 ( 0.598 1.711 0.000) 1.813 1.510 ( -1.109 -1.512 0.000) 1.875 1.510 ( 1.109 -1.512 0.000) 1.875 1.527 ( -0.824 -1.904 0.000) 2.074 1.527 ( 0.824 -1.904 0.000) 2.074 1.554 ( -1.640 -0.472 0.000) 1.707 1.554 ( 1.640 -0.472 0.000) 1.707 1.581 ( -0.203 0.609 0.000) 0.642 1.581 ( 0.203 0.609 0.000) 0.642 1.608 ( -1.306 0.876 0.000) 1.573 1.608 ( 1.306 0.876 0.000) 1.573 1.636 ( -0.689 -0.096 0.000) 0.696 1.636 ( 0.689 -0.096 0.000) 0.696 1.647 ( -1.683 1.366 0.000) 2.167 1.647 ( 1.683 1.366 0.000) 2.167 1.659 ( -0.074 0.343 0.000) 0.351 1.659 ( 0.074 0.343 0.000) 0.351 1.675 ( -0.105 2.569 0.000) 2.571 1.675 ( 0.105 2.569 0.000) 2.571 1.687 ( -0.670 -0.537 0.000) 0.859 1.687 ( 0.670 -0.537 0.000) 0.859 1.715 ( -1.042 1.987 0.000) 2.244 1.715 ( 1.042 1.987 0.000) 2.244 1.750 ( -0.199 -1.099 0.000) 1.117 1.750 ( 0.199 -1.099 0.000) 1.117 1.795 ( -1.090 -0.914 0.000) 1.422 1.795 ( 1.090 -0.914 0.000) 1.422 1.811 ( -3.589 1.204 0.000) 3.786 1.811 ( 3.589 1.204 0.000) 3.786 1.948 ( -2.033 0.465 0.000) 2.086 1.948 ( 2.033 0.465 0.000) 2.086 1.970 ( -0.659 -1.346 0.000) 1.499 1.970 ( 0.659 -1.346 0.000) 1.499 2.027 ( -2.313 -0.118 0.000) 2.316 2.027 ( 2.313 -0.118 0.000) 2.316 2.028 ( -0.889 0.831 0.000) 1.217 2.028 ( 0.889 0.831 0.000) 1.217 2.038 ( -0.942 -1.254 0.000) 1.569 2.038 ( 0.942 -1.254 0.000) 1.569 2.063 ( -1.173 -1.434 0.000) 1.853 2.063 ( 1.173 -1.434 0.000) 1.853 2.080 ( -1.249 -1.183 0.000) 1.720 2.080 ( 1.249 -1.183 0.000) 1.720 2.105 ( -1.276 -0.321 0.000) 1.316 2.105 ( 1.276 -0.321 0.000) 1.316 2.127 ( -1.255 1.125 0.000) 1.685 2.127 ( 1.255 1.125 0.000) 1.685 2.153 ( -1.069 -0.009 0.000) 1.069 2.153 ( 1.069 -0.009 0.000) 1.069 2.171 ( -2.535 0.588 0.000) 2.602 2.171 ( 2.535 0.588 0.000) 2.602 2.220 ( -1.193 -0.397 0.000) 1.257 2.220 ( 1.193 -0.397 0.000) 1.257 2.290 ( -5.271 3.608 0.000) 6.388 2.290 ( 5.271 3.608 0.000) 6.388 2.474 ( -2.344 -4.086 0.000) 4.710 2.474 ( 2.344 -4.086 0.000) 4.710 2.830 ( -8.096 -0.889 0.000) 8.145 2.830 ( 8.096 -0.889 0.000) 8.145 2.967 ( -4.007 -9.188 0.000) 10.023 2.967 ( 4.007 -9.188 0.000) 10.023 3.391 ( -0.313 0.688 0.000) 0.756 3.391 ( 0.313 0.688 0.000) 0.756 3.406 ( -0.013 1.412 0.000) 1.412 3.406 ( 0.013 1.412 0.000) 1.412 3.422 ( -0.692 0.019 0.000) 0.692 3.422 ( 0.692 0.019 0.000) 0.692 3.431 ( -0.645 0.831 0.000) 1.052 3.431 ( 0.645 0.831 0.000) 1.052 3.473 ( -1.484 8.063 0.000) 8.198 3.473 ( 1.484 8.063 0.000) 8.198 3.633 ( -11.600 0.215 0.000) 11.602 3.633 ( 11.600 0.215 0.000) 11.602 4.008 ( -2.990 4.340 0.000) 5.270 4.008 ( 2.990 4.340 0.000) 5.270 4.271 ( -11.780 -5.585 0.000) 13.037 4.271 ( 11.780 -5.585 0.000) 13.037 4.325 ( -0.130 0.005 0.000) 0.130 4.325 ( 0.130 0.005 0.000) 0.130 4.331 ( -0.069 -0.049 0.000) 0.085 4.331 ( 0.069 -0.049 0.000) 0.085 4.337 ( -0.259 0.255 0.000) 0.363 4.337 ( 0.259 0.255 0.000) 0.363 4.338 ( -0.098 -0.177 0.000) 0.203 4.338 ( 0.098 -0.177 0.000) 0.203 4.342 ( -0.184 0.153 0.000) 0.239 4.342 ( 0.184 0.153 0.000) 0.239 4.346 ( -0.212 -0.313 0.000) 0.378 4.346 ( 0.212 -0.313 0.000) 0.378 4.353 ( -0.334 0.247 0.000) 0.415 4.353 ( 0.334 0.247 0.000) 0.415 4.370 ( -0.321 -0.474 0.000) 0.572 4.370 ( 0.321 -0.474 0.000) 0.572 5.930 ( -0.587 -0.931 0.000) 1.101 5.930 ( 0.587 -0.931 0.000) 1.101 5.940 ( -0.897 -1.352 0.000) 1.623 5.940 ( 0.897 -1.352 0.000) 1.623 6.249 ( -0.089 -0.673 0.000) 0.679 6.249 ( 0.089 -0.673 0.000) 0.679 6.309 ( -1.452 -1.364 0.000) 1.992 6.309 ( 1.452 -1.364 0.000) 1.992 6.366 ( -1.438 1.226 0.000) 1.889 6.366 ( 1.438 1.226 0.000) 1.889 6.419 ( -1.085 -2.951 0.000) 3.144 6.419 ( 1.085 -2.951 0.000) 3.144 6.513 ( -1.060 6.565 0.000) 6.650 6.513 ( 1.060 6.565 0.000) 6.650 6.617 ( -0.509 3.531 0.000) 3.567 6.617 ( 0.509 3.531 0.000) 3.567 6.804 ( -5.317 -0.289 0.000) 5.325 6.804 ( 5.317 -0.289 0.000) 5.325 6.902 ( -1.093 -3.664 0.000) 3.823 6.902 ( 1.093 -3.664 0.000) 3.823 6.979 ( -1.183 0.064 0.000) 1.185 6.979 ( 1.183 0.064 0.000) 1.185 7.006 ( -1.389 -0.877 0.000) 1.643 7.006 ( 1.389 -0.877 0.000) 1.643 7.131 ( -1.159 1.145 0.000) 1.629 7.131 ( 1.159 1.145 0.000) 1.629 7.220 ( -2.441 2.099 0.000) 3.219 7.220 ( 2.441 2.099 0.000) 3.219 7.265 ( -2.011 -2.799 0.000) 3.447 7.265 ( 2.011 -2.799 0.000) 3.447 7.322 ( -0.065 -1.990 0.000) 1.991 7.322 ( 0.065 -1.990 0.000) 1.991 7.424 ( -0.793 1.099 0.000) 1.356 7.424 ( 0.793 1.099 0.000) 1.356 7.468 ( -0.225 -1.315 0.000) 1.335 7.468 ( 0.225 -1.315 0.000) 1.335 7.498 ( -0.563 1.505 0.000) 1.607 7.498 ( 0.563 1.505 0.000) 1.607 7.523 ( -0.126 0.724 0.000) 0.735 7.523 ( 0.126 0.724 0.000) 0.735 7.602 ( -0.028 0.004 0.000) 0.028 7.602 ( 0.028 0.004 0.000) 0.028 7.608 ( -0.137 -0.030 0.000) 0.140 7.608 ( 0.137 -0.030 0.000) 0.140 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( 0.213 -2.456 0.000) 2.465 0.214 ( 0.213 2.456 0.000) 2.465 0.342 ( 0.080 -0.306 0.000) 0.316 0.342 ( 0.080 0.306 0.000) 0.316 0.381 ( -1.134 -1.695 0.000) 2.039 0.381 ( -1.134 1.695 0.000) 2.039 0.401 ( -1.216 -2.345 0.000) 2.642 0.401 ( -1.216 2.345 0.000) 2.642 0.431 ( 0.462 -3.926 0.000) 3.953 0.431 ( 0.462 3.926 0.000) 3.953 0.473 ( -0.402 -2.855 0.000) 2.884 0.473 ( -0.402 2.855 0.000) 2.884 0.513 ( 1.502 -1.598 0.000) 2.193 0.513 ( 1.502 1.598 0.000) 2.193 0.534 ( -1.437 -2.335 0.000) 2.741 0.534 ( -1.437 2.335 0.000) 2.741 0.564 ( 1.241 -1.885 0.000) 2.257 0.564 ( 1.241 1.885 0.000) 2.257 0.575 ( 0.229 -1.260 0.000) 1.280 0.575 ( 0.229 1.260 0.000) 1.280 0.576 ( -1.469 -1.446 0.000) 2.062 0.576 ( -1.469 1.446 0.000) 2.062 0.605 ( -1.187 -0.429 0.000) 1.262 0.605 ( -1.187 0.429 0.000) 1.262 0.619 ( 0.697 -1.956 0.000) 2.076 0.619 ( 0.697 1.956 0.000) 2.076 0.637 ( -0.819 -0.469 0.000) 0.944 0.637 ( -0.819 0.469 0.000) 0.944 0.666 ( -0.895 -2.598 0.000) 2.748 0.666 ( -0.895 2.598 0.000) 2.748 0.690 ( 3.266 -2.229 0.000) 3.954 0.690 ( 3.266 2.229 0.000) 3.954 0.731 ( -3.012 -1.659 0.000) 3.439 0.731 ( -3.012 1.659 0.000) 3.439 0.755 ( 1.577 -2.082 0.000) 2.612 0.755 ( 1.577 2.082 0.000) 2.612 0.796 ( -2.522 -2.687 0.000) 3.685 0.796 ( -2.522 2.687 0.000) 3.685 0.802 ( 0.310 -0.929 0.000) 0.979 0.802 ( 0.310 0.929 0.000) 0.979 0.818 ( -1.800 -2.962 0.000) 3.467 0.818 ( -1.800 2.962 0.000) 3.467 0.840 ( -0.969 -1.098 0.000) 1.464 0.840 ( -0.969 1.098 0.000) 1.464 0.880 ( 0.670 -2.134 0.000) 2.237 0.880 ( 0.670 2.134 0.000) 2.237 0.897 ( 2.249 -1.659 0.000) 2.794 0.897 ( 2.249 1.659 0.000) 2.794 0.908 ( 0.327 -2.124 0.000) 2.149 0.908 ( 0.327 2.124 0.000) 2.149 0.941 ( 0.844 -2.239 0.000) 2.393 0.941 ( 0.844 2.239 0.000) 2.393 0.972 ( 0.914 -4.435 0.000) 4.528 0.972 ( 0.914 4.435 0.000) 4.528 0.983 ( -2.479 -1.428 0.000) 2.860 0.983 ( -2.479 1.428 0.000) 2.860 1.002 ( 1.606 -1.772 0.000) 2.392 1.002 ( 1.606 1.772 0.000) 2.392 1.023 ( 0.939 -5.167 0.000) 5.252 1.023 ( 0.939 5.167 0.000) 5.252 1.044 ( 2.749 -2.535 0.000) 3.740 1.044 ( 2.749 2.535 0.000) 3.740 1.085 ( 0.601 -0.597 0.000) 0.847 1.085 ( 0.601 0.597 0.000) 0.847 1.134 ( -1.347 -3.989 0.000) 4.210 1.134 ( -1.347 3.989 0.000) 4.210 1.140 ( 1.478 -3.877 0.000) 4.149 1.140 ( 1.478 3.877 0.000) 4.149 1.173 ( -2.779 -2.427 0.000) 3.690 1.173 ( -2.779 2.427 0.000) 3.690 1.194 ( -0.191 -3.436 0.000) 3.442 1.194 ( -0.191 3.436 0.000) 3.442 1.272 ( 0.427 -1.401 0.000) 1.465 1.272 ( 0.427 1.401 0.000) 1.465 1.283 ( -0.564 -1.352 0.000) 1.465 1.283 ( -0.564 1.352 0.000) 1.465 1.321 ( 1.442 -0.775 0.000) 1.637 1.321 ( 1.442 0.775 0.000) 1.637 1.366 ( -0.634 -0.795 0.000) 1.017 1.366 ( -0.634 0.795 0.000) 1.017 1.374 ( 1.104 -2.687 0.000) 2.905 1.374 ( 1.104 2.687 0.000) 2.905 1.394 ( -1.716 -0.476 0.000) 1.781 1.394 ( -1.716 0.476 0.000) 1.781 1.413 ( -0.428 -1.356 0.000) 1.422 1.413 ( -0.428 1.356 0.000) 1.422 1.427 ( 2.419 -1.987 0.000) 3.130 1.427 ( 2.419 1.987 0.000) 3.130 1.436 ( 0.582 -2.053 0.000) 2.134 1.436 ( 0.582 2.053 0.000) 2.134 1.473 ( 1.201 -1.617 0.000) 2.014 1.473 ( 1.201 1.617 0.000) 2.014 1.508 ( -2.856 -0.472 0.000) 2.895 1.508 ( -2.856 0.472 0.000) 2.895 1.510 ( -2.253 -2.090 0.000) 3.073 1.510 ( -2.253 2.090 0.000) 3.073 1.573 ( -1.431 -1.186 0.000) 1.858 1.573 ( -1.431 1.186 0.000) 1.858 1.581 ( 1.589 -0.908 0.000) 1.830 1.581 ( 1.589 0.908 0.000) 1.830 1.602 ( 1.137 -1.526 0.000) 1.903 1.602 ( 1.137 1.526 0.000) 1.903 1.614 ( 0.185 -1.164 0.000) 1.178 1.614 ( 0.185 1.164 0.000) 1.178 1.640 ( 1.312 -0.307 0.000) 1.347 1.640 ( 1.312 0.307 0.000) 1.347 1.681 ( 0.870 -1.549 0.000) 1.777 1.681 ( 0.870 1.549 0.000) 1.777 1.688 ( 1.411 -1.327 0.000) 1.937 1.688 ( 1.411 1.327 0.000) 1.937 1.693 ( 1.290 -0.849 0.000) 1.544 1.693 ( 1.290 0.849 0.000) 1.544 1.727 ( 0.355 -0.637 0.000) 0.729 1.727 ( 0.355 0.637 0.000) 0.729 1.743 ( -0.768 -2.337 0.000) 2.460 1.743 ( -0.768 2.337 0.000) 2.460 1.779 ( -0.649 -1.029 0.000) 1.217 1.779 ( -0.649 1.029 0.000) 1.217 1.811 ( 0.947 -2.859 0.000) 3.012 1.811 ( 0.947 2.859 0.000) 3.012 1.950 ( 0.282 -2.002 0.000) 2.022 1.950 ( 0.282 2.002 0.000) 2.022 1.984 ( -1.692 -0.843 0.000) 1.890 1.984 ( -1.692 0.843 0.000) 1.890 1.998 ( 0.103 -0.439 0.000) 0.451 1.998 ( 0.103 0.439 0.000) 0.451 2.033 ( -0.061 -0.718 0.000) 0.721 2.033 ( -0.061 0.718 0.000) 0.721 2.041 ( -0.602 -1.896 0.000) 1.989 2.041 ( -0.602 1.896 0.000) 1.989 2.061 ( -0.944 -0.753 0.000) 1.208 2.061 ( -0.944 0.753 0.000) 1.208 2.078 ( -0.893 -2.003 0.000) 2.193 2.078 ( -0.893 2.003 0.000) 2.193 2.110 ( -0.822 -1.268 0.000) 1.511 2.110 ( -0.822 1.268 0.000) 1.511 2.122 ( 1.243 -0.841 0.000) 1.501 2.122 ( 1.243 0.841 0.000) 1.501 2.156 ( -0.135 -0.372 0.000) 0.396 2.156 ( -0.135 0.372 0.000) 0.396 2.167 ( 0.801 -2.038 0.000) 2.190 2.167 ( 0.801 2.038 0.000) 2.190 2.233 ( -1.038 -1.352 0.000) 1.705 2.233 ( -1.038 1.352 0.000) 1.705 2.283 ( 3.993 -4.990 0.000) 6.391 2.283 ( 3.993 4.990 0.000) 6.391 2.493 ( -3.878 -1.046 0.000) 4.017 2.493 ( -3.878 1.046 0.000) 4.017 2.773 ( -1.909 -7.170 0.000) 7.420 2.773 ( -1.909 7.170 0.000) 7.420 3.031 ( -9.835 -2.393 0.000) 10.122 3.031 ( -9.835 2.393 0.000) 10.122 3.381 ( 7.397 -0.622 0.000) 7.423 3.381 ( 7.397 0.622 0.000) 7.423 3.392 ( 0.544 -0.522 0.000) 0.755 3.392 ( 0.544 0.522 0.000) 0.755 3.420 ( 1.104 -0.546 0.000) 1.231 3.420 ( 1.104 0.546 0.000) 1.231 3.425 ( 0.078 -0.877 0.000) 0.881 3.425 ( 0.078 0.877 0.000) 0.881 3.448 ( 2.392 -0.935 0.000) 2.568 3.448 ( 2.392 0.935 0.000) 2.568 3.677 ( 1.425 -10.028 0.000) 10.128 3.677 ( 1.425 10.028 0.000) 10.128 3.995 ( 4.131 -2.100 0.000) 4.634 3.995 ( 4.131 2.100 0.000) 4.634 4.273 ( -5.376 -11.394 0.000) 12.599 4.273 ( -5.376 11.394 0.000) 12.599 4.327 ( 0.063 -0.063 0.000) 0.089 4.327 ( 0.063 0.063 0.000) 0.089 4.329 ( -0.162 -0.445 0.000) 0.473 4.329 ( -0.162 0.445 0.000) 0.473 4.336 ( 0.238 -0.209 0.000) 0.316 4.336 ( 0.238 0.209 0.000) 0.316 4.339 ( 0.021 -0.148 0.000) 0.150 4.339 ( 0.021 0.148 0.000) 0.150 4.343 ( -0.333 -0.407 0.000) 0.525 4.343 ( -0.333 0.407 0.000) 0.525 4.344 ( 0.062 -0.248 0.000) 0.256 4.344 ( 0.062 0.248 0.000) 0.256 4.355 ( 0.194 -0.497 0.000) 0.533 4.355 ( 0.194 0.497 0.000) 0.533 4.369 ( -0.471 -0.447 0.000) 0.650 4.369 ( -0.471 0.447 0.000) 0.650 5.928 ( -0.958 -0.594 0.000) 1.127 5.928 ( -0.958 0.594 0.000) 1.127 5.942 ( -1.324 -0.983 0.000) 1.649 5.942 ( -1.324 0.983 0.000) 1.649 6.275 ( -1.051 -1.483 0.000) 1.817 6.275 ( -1.051 1.483 0.000) 1.817 6.286 ( -1.247 -2.975 0.000) 3.226 6.286 ( -1.247 2.975 0.000) 3.226 6.364 ( 1.816 -1.930 0.000) 2.650 6.364 ( 1.816 1.930 0.000) 2.650 6.391 ( -1.104 -0.660 0.000) 1.286 6.391 ( -1.104 0.660 0.000) 1.286 6.567 ( 3.117 -3.435 0.000) 4.639 6.567 ( 3.117 3.435 0.000) 4.639 6.597 ( 5.238 -4.239 0.000) 6.738 6.597 ( 5.238 4.239 0.000) 6.738 6.791 ( -1.069 -6.571 0.000) 6.657 6.791 ( -1.069 6.571 0.000) 6.657 6.899 ( -3.205 -4.468 0.000) 5.498 6.899 ( -3.205 4.468 0.000) 5.498 6.983 ( 0.058 -1.225 0.000) 1.226 6.983 ( 0.058 1.225 0.000) 1.226 7.006 ( -0.909 -1.570 0.000) 1.814 7.006 ( -0.909 1.570 0.000) 1.814 7.148 ( 1.323 -4.182 0.000) 4.387 7.148 ( 1.323 4.182 0.000) 4.387 7.198 ( 0.802 -1.722 0.000) 1.899 7.198 ( 0.802 1.722 0.000) 1.899 7.279 ( -1.545 -2.261 0.000) 2.739 7.279 ( -1.545 2.261 0.000) 2.739 7.314 ( -2.137 -1.249 0.000) 2.475 7.314 ( -2.137 1.249 0.000) 2.475 7.429 ( 1.163 -1.551 0.000) 1.939 7.429 ( 1.163 1.551 0.000) 1.939 7.459 ( -0.932 -1.092 0.000) 1.435 7.459 ( -0.932 1.092 0.000) 1.435 7.511 ( 0.674 -0.696 0.000) 0.968 7.511 ( 0.674 0.696 0.000) 0.968 7.516 ( 1.042 -0.602 0.000) 1.204 7.516 ( 1.042 0.602 0.000) 1.204 7.604 ( 0.070 -0.242 0.000) 0.252 7.604 ( 0.070 0.242 0.000) 0.252 7.605 ( -0.097 -0.127 0.000) 0.160 7.605 ( -0.097 0.127 0.000) 0.160 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( -6.319 -2.116 0.000) 6.664 0.288 ( -6.319 2.116 0.000) 6.664 0.288 ( 6.319 -2.116 0.000) 6.664 0.288 ( 6.319 2.116 0.000) 6.664 0.369 ( -0.042 -1.563 0.000) 1.564 0.369 ( 0.042 -1.563 0.000) 1.564 0.369 ( -0.042 1.563 0.000) 1.564 0.369 ( 0.042 1.563 0.000) 1.564 0.453 ( -1.305 -2.512 0.000) 2.831 0.453 ( 1.305 -2.512 0.000) 2.831 0.453 ( -1.305 2.512 0.000) 2.831 0.453 ( 1.305 2.512 0.000) 2.831 0.524 ( -0.304 -1.959 0.000) 1.983 0.524 ( 0.304 -1.959 0.000) 1.983 0.524 ( -0.304 1.959 0.000) 1.983 0.524 ( 0.304 1.959 0.000) 1.983 0.562 ( -0.113 -0.175 0.000) 0.208 0.562 ( 0.113 -0.175 0.000) 0.208 0.562 ( -0.113 0.175 0.000) 0.208 0.562 ( 0.113 0.175 0.000) 0.208 0.594 ( -0.252 -3.157 0.000) 3.167 0.594 ( 0.252 -3.157 0.000) 3.167 0.594 ( -0.252 3.157 0.000) 3.167 0.594 ( 0.252 3.157 0.000) 3.167 0.623 ( -1.396 -0.641 0.000) 1.536 0.623 ( -1.396 0.641 0.000) 1.536 0.623 ( 1.396 -0.641 0.000) 1.536 0.623 ( 1.396 0.641 0.000) 1.536 0.683 ( -1.927 -1.445 0.000) 2.408 0.683 ( 1.927 -1.445 0.000) 2.408 0.683 ( -1.927 1.445 0.000) 2.408 0.683 ( 1.927 1.445 0.000) 2.408 0.743 ( -2.183 -2.279 0.000) 3.156 0.743 ( 2.183 -2.279 0.000) 3.156 0.743 ( -2.183 2.279 0.000) 3.156 0.743 ( 2.183 2.279 0.000) 3.156 0.775 ( -1.786 -3.255 0.000) 3.712 0.775 ( 1.786 -3.255 0.000) 3.712 0.775 ( -1.786 3.255 0.000) 3.712 0.775 ( 1.786 3.255 0.000) 3.712 0.823 ( -1.322 -0.770 0.000) 1.530 0.823 ( 1.322 -0.770 0.000) 1.530 0.823 ( -1.322 0.770 0.000) 1.530 0.823 ( 1.322 0.770 0.000) 1.530 0.903 ( -1.278 -1.716 0.000) 2.140 0.903 ( 1.278 -1.716 0.000) 2.140 0.903 ( -1.278 1.716 0.000) 2.140 0.903 ( 1.278 1.716 0.000) 2.140 0.935 ( -1.424 -1.408 0.000) 2.002 0.935 ( 1.424 -1.408 0.000) 2.002 0.935 ( -1.424 1.408 0.000) 2.002 0.935 ( 1.424 1.408 0.000) 2.002 0.972 ( -0.537 -1.053 0.000) 1.182 0.972 ( 0.537 -1.053 0.000) 1.182 0.972 ( -0.537 1.053 0.000) 1.182 0.972 ( 0.537 1.053 0.000) 1.182 1.048 ( -2.325 -2.402 0.000) 3.343 1.048 ( 2.325 -2.402 0.000) 3.343 1.048 ( -2.325 2.402 0.000) 3.343 1.048 ( 2.325 2.402 0.000) 3.343 1.079 ( -2.095 -2.806 0.000) 3.502 1.079 ( 2.095 -2.806 0.000) 3.502 1.079 ( -2.095 2.806 0.000) 3.502 1.079 ( 2.095 2.806 0.000) 3.502 1.114 ( -1.628 -3.708 0.000) 4.050 1.114 ( 1.628 -3.708 0.000) 4.050 1.114 ( -1.628 3.708 0.000) 4.050 1.114 ( 1.628 3.708 0.000) 4.050 1.186 ( -2.449 -3.454 0.000) 4.234 1.186 ( 2.449 -3.454 0.000) 4.234 1.186 ( -2.449 3.454 0.000) 4.234 1.186 ( 2.449 3.454 0.000) 4.234 1.254 ( -0.611 -1.587 0.000) 1.701 1.254 ( 0.611 -1.587 0.000) 1.701 1.254 ( -0.611 1.587 0.000) 1.701 1.254 ( 0.611 1.587 0.000) 1.701 1.352 ( -1.625 -0.820 0.000) 1.820 1.352 ( 1.625 -0.820 0.000) 1.820 1.352 ( -1.625 0.820 0.000) 1.820 1.352 ( 1.625 0.820 0.000) 1.820 1.384 ( -0.898 -1.288 0.000) 1.570 1.384 ( 0.898 -1.288 0.000) 1.570 1.384 ( -0.898 1.288 0.000) 1.570 1.384 ( 0.898 1.288 0.000) 1.570 1.430 ( -2.766 -1.301 0.000) 3.056 1.430 ( -2.766 1.301 0.000) 3.056 1.430 ( 2.766 -1.301 0.000) 3.056 1.430 ( 2.766 1.301 0.000) 3.056 1.458 ( -0.159 -2.716 0.000) 2.721 1.458 ( 0.159 -2.716 0.000) 2.721 1.458 ( -0.159 2.716 0.000) 2.721 1.458 ( 0.159 2.716 0.000) 2.721 1.498 ( -0.005 -0.971 0.000) 0.971 1.498 ( 0.005 -0.971 0.000) 0.971 1.498 ( -0.005 0.971 0.000) 0.971 1.498 ( 0.005 0.971 0.000) 0.971 1.571 ( -2.084 -1.988 0.000) 2.880 1.571 ( 2.084 -1.988 0.000) 2.880 1.571 ( -2.084 1.988 0.000) 2.880 1.571 ( 2.084 1.988 0.000) 2.880 1.616 ( -0.066 -1.154 0.000) 1.156 1.616 ( 0.066 -1.154 0.000) 1.156 1.616 ( -0.066 1.154 0.000) 1.156 1.616 ( 0.066 1.154 0.000) 1.156 1.659 ( -1.587 -0.197 0.000) 1.599 1.659 ( -1.587 0.197 0.000) 1.599 1.659 ( 1.587 -0.197 0.000) 1.599 1.659 ( 1.587 0.197 0.000) 1.599 1.711 ( -0.179 -1.567 0.000) 1.577 1.711 ( 0.179 -1.567 0.000) 1.577 1.711 ( -0.179 1.567 0.000) 1.577 1.711 ( 0.179 1.567 0.000) 1.577 1.750 ( -1.458 -2.694 0.000) 3.063 1.750 ( 1.458 -2.694 0.000) 3.063 1.750 ( -1.458 2.694 0.000) 3.063 1.750 ( 1.458 2.694 0.000) 3.063 1.787 ( -3.297 -3.082 0.000) 4.513 1.787 ( 3.297 -3.082 0.000) 4.513 1.787 ( -3.297 3.082 0.000) 4.513 1.787 ( 3.297 3.082 0.000) 4.513 1.952 ( -1.065 -0.289 0.000) 1.103 1.952 ( -1.065 0.289 0.000) 1.103 1.952 ( 1.065 -0.289 0.000) 1.103 1.952 ( 1.065 0.289 0.000) 1.103 2.016 ( -1.473 -0.742 0.000) 1.649 2.016 ( 1.473 -0.742 0.000) 1.649 2.016 ( -1.473 0.742 0.000) 1.649 2.016 ( 1.473 0.742 0.000) 1.649 2.050 ( -0.567 -0.628 0.000) 0.846 2.050 ( 0.567 -0.628 0.000) 0.846 2.050 ( -0.567 0.628 0.000) 0.846 2.050 ( 0.567 0.628 0.000) 0.846 2.086 ( -1.307 -1.434 0.000) 1.940 2.086 ( 1.307 -1.434 0.000) 1.940 2.086 ( -1.307 1.434 0.000) 1.940 2.086 ( 1.307 1.434 0.000) 1.940 2.146 ( -1.031 -0.741 0.000) 1.270 2.146 ( 1.031 -0.741 0.000) 1.270 2.146 ( -1.031 0.741 0.000) 1.270 2.146 ( 1.031 0.741 0.000) 1.270 2.200 ( -2.290 -1.769 0.000) 2.894 2.200 ( 2.290 -1.769 0.000) 2.894 2.200 ( -2.290 1.769 0.000) 2.894 2.200 ( 2.290 1.769 0.000) 2.894 2.374 ( -6.219 -5.400 0.000) 8.236 2.374 ( 6.219 -5.400 0.000) 8.236 2.374 ( -6.219 5.400 0.000) 8.236 2.374 ( 6.219 5.400 0.000) 8.236 2.848 ( -8.207 -3.434 0.000) 8.896 2.848 ( -8.207 3.434 0.000) 8.896 2.848 ( 8.207 -3.434 0.000) 8.896 2.848 ( 8.207 3.434 0.000) 8.896 3.403 ( -0.474 -0.600 0.000) 0.765 3.403 ( 0.474 -0.600 0.000) 0.765 3.403 ( -0.474 0.600 0.000) 0.765 3.403 ( 0.474 0.600 0.000) 0.765 3.428 ( -0.154 -0.436 0.000) 0.463 3.428 ( 0.154 -0.436 0.000) 0.463 3.428 ( -0.154 0.436 0.000) 0.463 3.428 ( 0.154 0.436 0.000) 0.463 3.605 ( -8.152 -3.906 0.000) 9.039 3.605 ( -8.152 3.906 0.000) 9.039 3.605 ( 8.152 -3.906 0.000) 9.039 3.605 ( 8.152 3.906 0.000) 9.039 4.132 ( -8.707 -8.063 0.000) 11.867 4.132 ( 8.707 -8.063 0.000) 11.867 4.132 ( -8.707 8.063 0.000) 11.867 4.132 ( 8.707 8.063 0.000) 11.867 4.328 ( -0.004 -0.254 0.000) 0.254 4.328 ( 0.004 -0.254 0.000) 0.254 4.328 ( -0.004 0.254 0.000) 0.254 4.328 ( 0.004 0.254 0.000) 0.254 4.339 ( -0.006 -0.315 0.000) 0.315 4.339 ( 0.006 -0.315 0.000) 0.315 4.339 ( -0.006 0.315 0.000) 0.315 4.339 ( 0.006 0.315 0.000) 0.315 4.343 ( -0.205 -0.188 0.000) 0.278 4.343 ( 0.205 -0.188 0.000) 0.278 4.343 ( -0.205 0.188 0.000) 0.278 4.343 ( 0.205 0.188 0.000) 0.278 4.360 ( -0.391 -0.482 0.000) 0.621 4.360 ( 0.391 -0.482 0.000) 0.621 4.360 ( -0.391 0.482 0.000) 0.621 4.360 ( 0.391 0.482 0.000) 0.621 5.922 ( -0.513 -0.327 0.000) 0.608 5.922 ( 0.513 -0.327 0.000) 0.608 5.922 ( -0.513 0.327 0.000) 0.608 5.922 ( 0.513 0.327 0.000) 0.608 6.269 ( -0.348 -2.250 0.000) 2.277 6.269 ( 0.348 -2.250 0.000) 2.277 6.269 ( -0.348 2.250 0.000) 2.277 6.269 ( 0.348 2.250 0.000) 2.277 6.382 ( -0.347 -0.990 0.000) 1.049 6.382 ( 0.347 -0.990 0.000) 1.049 6.382 ( -0.347 0.990 0.000) 1.049 6.382 ( 0.347 0.990 0.000) 1.049 6.630 ( -2.211 -3.273 0.000) 3.950 6.630 ( 2.211 -3.273 0.000) 3.950 6.630 ( -2.211 3.273 0.000) 3.950 6.630 ( 2.211 3.273 0.000) 3.950 6.820 ( -4.251 -2.994 0.000) 5.200 6.820 ( 4.251 -2.994 0.000) 5.200 6.820 ( -4.251 2.994 0.000) 5.200 6.820 ( 4.251 2.994 0.000) 5.200 6.990 ( -0.675 -0.822 0.000) 1.064 6.990 ( 0.675 -0.822 0.000) 1.064 6.990 ( -0.675 0.822 0.000) 1.064 6.990 ( 0.675 0.822 0.000) 1.064 7.184 ( -2.086 -3.826 0.000) 4.358 7.184 ( 2.086 -3.826 0.000) 4.358 7.184 ( -2.086 3.826 0.000) 4.358 7.184 ( 2.086 3.826 0.000) 4.358 7.277 ( -1.452 -2.492 0.000) 2.884 7.277 ( 1.452 -2.492 0.000) 2.884 7.277 ( -1.452 2.492 0.000) 2.884 7.277 ( 1.452 2.492 0.000) 2.884 7.445 ( -0.660 -1.130 0.000) 1.309 7.445 ( 0.660 -1.130 0.000) 1.309 7.445 ( -0.660 1.130 0.000) 1.309 7.445 ( 0.660 1.130 0.000) 1.309 7.523 ( -0.315 -0.791 0.000) 0.851 7.523 ( 0.315 -0.791 0.000) 0.851 7.523 ( -0.315 0.791 0.000) 0.851 7.523 ( 0.315 0.791 0.000) 0.851 7.605 ( -0.000 -0.225 0.000) 0.225 7.605 ( 0.000 -0.225 0.000) 0.225 7.605 ( -0.000 0.225 0.000) 0.225 7.605 ( 0.000 0.225 0.000) 0.225 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( -2.542 -2.542 -2.542) 4.403 0.263 ( 1.503 1.503 1.503) 2.603 0.263 ( 1.503 1.503 1.503) 2.603 0.328 ( 1.862 1.862 1.862) 3.225 0.328 ( 1.862 1.862 1.862) 3.225 0.374 ( -1.631 -1.631 -1.631) 2.825 0.374 ( -1.631 -1.631 -1.631) 2.825 0.374 ( -1.146 -1.146 -1.146) 1.984 0.459 ( 0.261 0.261 0.261) 0.452 0.459 ( 0.261 0.261 0.261) 0.452 0.461 ( -1.174 -1.174 -1.174) 2.033 0.477 ( -2.561 -2.561 -2.561) 4.435 0.518 ( -1.382 -1.382 -1.382) 2.394 0.518 ( -1.382 -1.382 -1.382) 2.394 0.528 ( 1.461 1.461 1.461) 2.530 0.550 ( -0.149 -0.149 -0.149) 0.258 0.551 ( 0.045 0.045 0.045) 0.078 0.551 ( 0.045 0.045 0.045) 0.078 0.575 ( 0.386 0.386 0.386) 0.668 0.578 ( -1.031 -1.031 -1.031) 1.785 0.578 ( -1.031 -1.031 -1.031) 1.785 0.598 ( -0.137 -0.137 -0.137) 0.237 0.612 ( -0.436 -0.436 -0.436) 0.755 0.614 ( -0.686 -0.686 -0.686) 1.188 0.614 ( -0.686 -0.686 -0.686) 1.188 0.620 ( 1.158 1.158 1.158) 2.005 0.645 ( 0.438 0.438 0.438) 0.759 0.645 ( 0.438 0.438 0.438) 0.759 0.681 ( -0.804 -0.804 -0.804) 1.393 0.681 ( -0.804 -0.804 -0.804) 1.393 0.686 ( 0.509 0.509 0.509) 0.882 0.725 ( -0.581 -0.581 -0.581) 1.006 0.725 ( -0.581 -0.581 -0.581) 1.006 0.731 ( 1.915 1.915 1.915) 3.317 0.734 ( 0.620 0.620 0.620) 1.073 0.755 ( 0.506 0.506 0.506) 0.877 0.755 ( 0.506 0.506 0.506) 0.877 0.789 ( -0.245 -0.245 -0.245) 0.424 0.789 ( -0.245 -0.245 -0.245) 0.424 0.799 ( 0.671 0.671 0.671) 1.163 0.819 ( 1.732 1.732 1.732) 3.000 0.841 ( 1.104 1.104 1.104) 1.913 0.841 ( 1.104 1.104 1.104) 1.913 0.850 ( -0.304 -0.304 -0.304) 0.526 0.860 ( 0.456 0.456 0.456) 0.790 0.860 ( 0.456 0.456 0.456) 0.790 0.894 ( 0.351 0.351 0.351) 0.609 0.903 ( -0.017 -0.017 -0.017) 0.029 0.903 ( -0.017 -0.017 -0.017) 0.029 0.929 ( -0.962 -0.962 -0.962) 1.667 0.935 ( 0.455 0.455 0.455) 0.787 0.935 ( 0.455 0.455 0.455) 0.787 0.946 ( -0.796 -0.796 -0.796) 1.379 0.946 ( -0.796 -0.796 -0.796) 1.379 0.950 ( 1.259 1.259 1.259) 2.180 0.990 ( 1.424 1.424 1.424) 2.467 0.994 ( -1.471 -1.471 -1.471) 2.547 0.994 ( -1.471 -1.471 -1.471) 2.547 1.024 ( -0.567 -0.567 -0.567) 0.982 1.024 ( -0.567 -0.567 -0.567) 0.982 1.047 ( 0.088 0.088 0.088) 0.153 1.056 ( 0.841 0.841 0.841) 1.457 1.056 ( 0.841 0.841 0.841) 1.457 1.106 ( -0.030 -0.030 -0.030) 0.052 1.106 ( -0.030 -0.030 -0.030) 0.052 1.139 ( 0.909 0.909 0.909) 1.574 1.139 ( 0.909 0.909 0.909) 1.574 1.168 ( 1.079 1.079 1.079) 1.870 1.188 ( -0.026 -0.026 -0.026) 0.046 1.223 ( -0.330 -0.330 -0.330) 0.572 1.223 ( -0.330 -0.330 -0.330) 0.572 1.243 ( -0.467 -0.467 -0.467) 0.808 1.254 ( -0.257 -0.257 -0.257) 0.445 1.254 ( -0.257 -0.257 -0.257) 0.445 1.293 ( 0.083 0.083 0.083) 0.144 1.308 ( -0.238 -0.238 -0.238) 0.412 1.308 ( 1.460 1.460 1.460) 2.528 1.308 ( 1.543 1.543 1.543) 2.672 1.346 ( -1.035 -1.035 -1.035) 1.792 1.346 ( -1.035 -1.035 -1.035) 1.792 1.365 ( -1.163 -1.163 -1.163) 2.015 1.379 ( 0.820 0.820 0.820) 1.420 1.379 ( 0.820 0.820 0.820) 1.420 1.397 ( 0.203 0.203 0.203) 0.352 1.398 ( -0.330 -0.330 -0.330) 0.572 1.398 ( -0.330 -0.330 -0.330) 0.572 1.431 ( 0.789 0.789 0.789) 1.366 1.442 ( -1.226 -1.226 -1.226) 2.124 1.449 ( 0.048 0.048 0.048) 0.084 1.449 ( 0.048 0.048 0.048) 0.084 1.471 ( -0.036 -0.036 -0.036) 0.062 1.471 ( -0.036 -0.036 -0.036) 0.062 1.496 ( -1.221 -1.221 -1.221) 2.115 1.512 ( -0.983 -0.983 -0.983) 1.702 1.512 ( -0.983 -0.983 -0.983) 1.702 1.546 ( -0.810 -0.810 -0.810) 1.403 1.565 ( 0.571 0.571 0.571) 0.990 1.565 ( 0.571 0.571 0.571) 0.990 1.586 ( 1.249 1.249 1.249) 2.163 1.599 ( 0.340 0.340 0.340) 0.590 1.599 ( 0.340 0.340 0.340) 0.590 1.611 ( 0.387 0.387 0.387) 0.670 1.625 ( 0.389 0.389 0.389) 0.673 1.631 ( 1.493 1.493 1.493) 2.586 1.631 ( 1.493 1.493 1.493) 2.586 1.643 ( -0.279 -0.279 -0.279) 0.484 1.643 ( -0.279 -0.279 -0.279) 0.484 1.670 ( -0.037 -0.037 -0.037) 0.064 1.670 ( -0.037 -0.037 -0.037) 0.064 1.672 ( -0.314 -0.314 -0.314) 0.545 1.693 ( 0.788 0.788 0.788) 1.365 1.693 ( 0.788 0.788 0.788) 1.365 1.735 ( 0.839 0.839 0.839) 1.453 1.735 ( 0.839 0.839 0.839) 1.453 1.741 ( -0.601 -0.601 -0.601) 1.041 1.749 ( -0.984 -0.984 -0.984) 1.705 1.761 ( -0.139 -0.139 -0.139) 0.241 1.761 ( -0.139 -0.139 -0.139) 0.241 1.842 ( -0.499 -0.499 -0.499) 0.864 1.842 ( -0.499 -0.499 -0.499) 0.864 1.924 ( 1.043 1.043 1.043) 1.806 1.977 ( 1.254 1.254 1.254) 2.171 1.988 ( -0.287 -0.287 -0.287) 0.498 1.988 ( -0.287 -0.287 -0.287) 0.498 2.004 ( 0.283 0.283 0.283) 0.490 2.004 ( 0.283 0.283 0.283) 0.490 2.005 ( 0.310 0.310 0.310) 0.537 2.011 ( -0.271 -0.271 -0.271) 0.470 2.037 ( -0.236 -0.236 -0.236) 0.408 2.037 ( -0.236 -0.236 -0.236) 0.408 2.055 ( 0.344 0.344 0.344) 0.596 2.068 ( -0.317 -0.317 -0.317) 0.548 2.068 ( -0.317 -0.317 -0.317) 0.548 2.092 ( -0.179 -0.179 -0.179) 0.310 2.092 ( -0.179 -0.179 -0.179) 0.310 2.113 ( -0.421 -0.421 -0.421) 0.729 2.113 ( -0.421 -0.421 -0.421) 0.729 2.134 ( 0.623 0.623 0.623) 1.078 2.146 ( 0.222 0.222 0.222) 0.384 2.146 ( 0.222 0.222 0.222) 0.384 2.200 ( 0.509 0.509 0.509) 0.881 2.200 ( 0.509 0.509 0.509) 0.881 2.206 ( 0.673 0.673 0.673) 1.166 2.239 ( 1.245 1.245 1.245) 2.157 2.245 ( -0.595 -0.595 -0.595) 1.031 2.458 ( -1.555 -1.555 -1.555) 2.693 2.458 ( -1.555 -1.555 -1.555) 2.693 2.497 ( -0.049 -0.049 -0.049) 0.085 2.628 ( -2.105 -2.105 -2.105) 3.646 2.907 ( -7.012 -7.012 -7.012) 12.146 2.907 ( -7.012 -7.012 -7.012) 12.146 2.994 ( -5.586 -5.586 -5.586) 9.676 3.380 ( 0.845 0.845 0.845) 1.464 3.399 ( 0.384 0.384 0.384) 0.665 3.399 ( 0.384 0.384 0.384) 0.665 3.401 ( 0.916 0.916 0.916) 1.587 3.419 ( 0.001 0.001 0.001) 0.002 3.429 ( -0.104 -0.104 -0.104) 0.180 3.429 ( -0.104 -0.104 -0.104) 0.180 3.433 ( 1.105 1.105 1.105) 1.913 3.467 ( 4.457 4.457 4.457) 7.719 3.522 ( 7.618 7.618 7.618) 13.194 3.522 ( 7.618 7.618 7.618) 13.194 3.826 ( 0.075 0.075 0.075) 0.130 4.000 ( 0.296 0.296 0.296) 0.512 4.042 ( 0.961 0.961 0.961) 1.664 4.042 ( 0.961 0.961 0.961) 1.664 4.324 ( 0.163 0.163 0.163) 0.282 4.324 ( 0.163 0.163 0.163) 0.282 4.329 ( 0.160 0.160 0.160) 0.278 4.329 ( 0.160 0.160 0.160) 0.278 4.335 ( 0.015 0.015 0.015) 0.025 4.336 ( -0.068 -0.068 -0.068) 0.118 4.336 ( -0.068 -0.068 -0.068) 0.118 4.341 ( 0.071 0.071 0.071) 0.123 4.343 ( -0.064 -0.064 -0.064) 0.110 4.343 ( -0.064 -0.064 -0.064) 0.110 4.347 ( 0.060 0.060 0.060) 0.104 4.347 ( 0.060 0.060 0.060) 0.104 4.356 ( -0.196 -0.196 -0.196) 0.340 4.356 ( -0.196 -0.196 -0.196) 0.340 4.361 ( -0.269 -0.269 -0.269) 0.467 4.373 ( -0.689 -0.689 -0.689) 1.193 4.401 ( -6.543 -6.543 -6.543) 11.332 5.923 ( -0.639 -0.639 -0.639) 1.108 5.923 ( -0.639 -0.639 -0.639) 1.108 5.937 ( -0.790 -0.790 -0.790) 1.369 5.957 ( -2.048 -2.048 -2.048) 3.547 6.233 ( -1.108 -1.108 -1.108) 1.920 6.233 ( -1.108 -1.108 -1.108) 1.920 6.284 ( -2.085 -2.085 -2.085) 3.611 6.284 ( -2.085 -2.085 -2.085) 3.611 6.397 ( 1.167 1.167 1.167) 2.021 6.397 ( 1.167 1.167 1.167) 2.021 6.458 ( 1.006 1.006 1.006) 1.743 6.458 ( 1.006 1.006 1.006) 1.743 6.469 ( 3.953 3.953 3.953) 6.846 6.513 ( 4.397 4.397 4.397) 7.615 6.633 ( 1.187 1.187 1.187) 2.057 6.633 ( 1.187 1.187 1.187) 2.057 6.700 ( 1.734 1.734 1.734) 3.004 6.845 ( -0.208 -0.208 -0.208) 0.360 6.895 ( -1.820 -1.820 -1.820) 3.153 6.895 ( -1.820 -1.820 -1.820) 3.153 6.988 ( -0.223 -0.223 -0.223) 0.386 6.988 ( -0.223 -0.223 -0.223) 0.386 6.993 ( -0.427 -0.427 -0.427) 0.740 7.017 ( -0.470 -0.470 -0.470) 0.814 7.150 ( 0.163 0.163 0.163) 0.282 7.150 ( 0.163 0.163 0.163) 0.282 7.162 ( -0.632 -0.632 -0.632) 1.095 7.265 ( -0.255 -0.255 -0.255) 0.441 7.265 ( -0.255 -0.255 -0.255) 0.441 7.273 ( -2.324 -2.324 -2.324) 4.026 7.322 ( -0.812 -0.812 -0.812) 1.406 7.322 ( -0.812 -0.812 -0.812) 1.406 7.396 ( 0.418 0.418 0.418) 0.724 7.438 ( 0.026 0.026 0.026) 0.044 7.438 ( 0.026 0.026 0.026) 0.044 7.468 ( -1.105 -1.105 -1.105) 1.914 7.504 ( 1.207 1.207 1.207) 2.090 7.504 ( 1.207 1.207 1.207) 2.090 7.526 ( 0.815 0.815 0.815) 1.411 7.526 ( 0.815 0.815 0.815) 1.411 7.602 ( -0.031 -0.031 -0.031) 0.054 7.605 ( 0.035 0.035 0.035) 0.060 7.608 ( -0.110 -0.110 -0.110) 0.191 7.608 ( -0.110 -0.110 -0.110) 0.191 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( -2.737 2.321 0.052) 3.589 0.232 ( 2.737 2.321 0.052) 3.589 0.320 ( -1.714 -2.567 -1.532) 3.446 0.320 ( 1.714 -2.567 -1.532) 3.446 0.356 ( -1.073 1.344 -1.026) 2.003 0.356 ( 1.073 1.344 -1.026) 2.003 0.381 ( -3.555 -1.964 2.030) 4.540 0.381 ( 3.555 -1.964 2.030) 4.540 0.435 ( -1.999 -0.715 -1.019) 2.355 0.435 ( 1.999 -0.715 -1.019) 2.355 0.467 ( -1.396 -3.709 -0.102) 3.964 0.467 ( 1.396 -3.709 -0.102) 3.964 0.504 ( -2.166 0.763 -1.832) 2.938 0.504 ( 2.166 0.763 -1.832) 2.938 0.528 ( -1.737 -0.185 -1.659) 2.410 0.528 ( 1.737 -0.185 -1.659) 2.410 0.553 ( -0.834 0.131 0.709) 1.103 0.553 ( 0.834 0.131 0.709) 1.103 0.573 ( -1.391 0.118 -1.123) 1.792 0.573 ( 1.391 0.118 -1.123) 1.792 0.586 ( -0.740 -1.050 -1.162) 1.732 0.586 ( 0.740 -1.050 -1.162) 1.732 0.600 ( -0.832 -0.154 -0.293) 0.895 0.600 ( 0.832 -0.154 -0.293) 0.895 0.612 ( -0.710 -0.529 -1.039) 1.365 0.612 ( 0.710 -0.529 -1.039) 1.365 0.638 ( -1.270 -2.269 0.854) 2.737 0.638 ( 1.270 -2.269 0.854) 2.737 0.677 ( -1.110 2.021 0.580) 2.378 0.677 ( 1.110 2.021 0.580) 2.378 0.710 ( -1.223 2.322 -0.159) 2.629 0.710 ( 1.223 2.322 -0.159) 2.629 0.725 ( -0.231 -0.452 0.417) 0.657 0.725 ( 0.231 -0.452 0.417) 0.657 0.750 ( -1.173 -0.723 1.414) 1.975 0.750 ( 1.173 -0.723 1.414) 1.975 0.779 ( -0.995 0.679 0.270) 1.234 0.779 ( 0.995 0.679 0.270) 1.234 0.808 ( -1.902 0.112 0.509) 1.972 0.808 ( 1.902 0.112 0.509) 1.972 0.851 ( -1.519 0.719 -0.721) 1.829 0.851 ( 1.519 0.719 -0.721) 1.829 0.854 ( -0.568 0.722 0.333) 0.977 0.854 ( 0.568 0.722 0.333) 0.977 0.878 ( -0.814 0.214 0.219) 0.870 0.878 ( 0.814 0.214 0.219) 0.870 0.897 ( -1.521 -0.149 1.121) 1.896 0.897 ( 1.521 -0.149 1.121) 1.896 0.903 ( -1.385 0.170 -0.757) 1.587 0.903 ( 1.385 0.170 -0.757) 1.587 0.933 ( -2.025 -1.281 -0.821) 2.533 0.933 ( 2.025 -1.281 -0.821) 2.533 0.953 ( -1.051 0.313 -0.098) 1.101 0.953 ( 1.051 0.313 -0.098) 1.101 0.967 ( -0.925 -1.178 -1.329) 2.002 0.967 ( 0.925 -1.178 -1.329) 2.002 0.990 ( -0.926 0.378 1.794) 2.054 0.990 ( 0.926 0.378 1.794) 2.054 1.026 ( -2.164 0.531 -0.649) 2.321 1.026 ( 2.164 0.531 -0.649) 2.321 1.068 ( -0.781 0.914 0.255) 1.229 1.068 ( 0.781 0.914 0.255) 1.229 1.077 ( -1.001 -0.749 1.184) 1.722 1.077 ( 1.001 -0.749 1.184) 1.722 1.123 ( -0.784 -0.380 -0.227) 0.900 1.123 ( 0.784 -0.380 -0.227) 0.900 1.173 ( -2.629 0.694 -0.558) 2.775 1.173 ( 2.629 0.694 -0.558) 2.775 1.183 ( -0.573 1.420 1.422) 2.090 1.183 ( 0.573 1.420 1.422) 2.090 1.222 ( -0.342 0.933 -0.209) 1.015 1.222 ( 0.342 0.933 -0.209) 1.015 1.264 ( -1.277 -0.146 0.800) 1.514 1.264 ( 1.277 -0.146 0.800) 1.514 1.281 ( -0.260 -1.092 -0.256) 1.151 1.281 ( 0.260 -1.092 -0.256) 1.151 1.327 ( -1.028 1.418 1.877) 2.568 1.327 ( 1.028 1.418 1.877) 2.568 1.346 ( -0.952 -0.294 -1.487) 1.790 1.346 ( 0.952 -0.294 -1.487) 1.790 1.365 ( -1.462 -0.294 -0.195) 1.504 1.365 ( 1.462 -0.294 -0.195) 1.504 1.394 ( -1.211 -2.043 0.147) 2.380 1.394 ( 1.211 -2.043 0.147) 2.380 1.413 ( -1.504 0.481 -0.020) 1.580 1.413 ( 1.504 0.481 -0.020) 1.580 1.422 ( -0.850 0.586 -0.072) 1.035 1.422 ( 0.850 0.586 -0.072) 1.035 1.449 ( -0.748 0.162 -0.247) 0.805 1.449 ( 0.748 0.162 -0.247) 0.805 1.471 ( -1.060 -0.459 -0.164) 1.167 1.471 ( 1.060 -0.459 -0.164) 1.167 1.487 ( -1.568 -0.072 -0.386) 1.616 1.487 ( 1.568 -0.072 -0.386) 1.616 1.521 ( -1.404 0.068 -0.856) 1.646 1.521 ( 1.404 0.068 -0.856) 1.646 1.575 ( -0.237 0.231 0.607) 0.692 1.575 ( 0.237 0.231 0.607) 0.692 1.595 ( -0.593 -0.018 1.343) 1.468 1.595 ( 0.593 -0.018 1.343) 1.468 1.614 ( -0.412 0.435 0.050) 0.602 1.614 ( 0.412 0.435 0.050) 0.602 1.626 ( -0.198 1.600 -0.046) 1.613 1.626 ( 0.198 1.600 -0.046) 1.613 1.643 ( -0.900 0.388 0.843) 1.293 1.643 ( 0.900 0.388 0.843) 1.293 1.658 ( -0.268 0.505 -0.556) 0.798 1.658 ( 0.268 0.505 -0.556) 0.798 1.685 ( -1.556 -0.935 0.797) 1.982 1.685 ( 1.556 -0.935 0.797) 1.982 1.707 ( -1.817 -0.045 1.563) 2.397 1.707 ( 1.817 -0.045 1.563) 2.397 1.725 ( -0.594 1.246 -0.300) 1.413 1.725 ( 0.594 1.246 -0.300) 1.413 1.740 ( -0.803 -0.824 -0.219) 1.171 1.740 ( 0.803 -0.824 -0.219) 1.171 1.784 ( -1.417 0.140 -0.886) 1.677 1.784 ( 1.417 0.140 -0.886) 1.677 1.814 ( -0.090 -0.225 0.032) 0.245 1.814 ( 0.090 -0.225 0.032) 0.245 1.953 ( -1.894 0.503 0.419) 2.004 1.953 ( 1.894 0.503 0.419) 2.004 1.982 ( -0.143 -0.694 0.372) 0.800 1.982 ( 0.143 -0.694 0.372) 0.800 2.003 ( -0.345 0.560 -0.442) 0.792 2.003 ( 0.345 0.560 -0.442) 0.792 2.029 ( -0.593 -0.551 -0.755) 1.107 2.029 ( 0.593 -0.551 -0.755) 1.107 2.039 ( -0.581 -0.074 -0.001) 0.586 2.039 ( 0.581 -0.074 -0.001) 0.586 2.062 ( -0.546 0.441 -0.297) 0.762 2.062 ( 0.546 0.441 -0.297) 0.762 2.083 ( -1.057 0.365 0.828) 1.391 2.083 ( 1.057 0.365 0.828) 1.391 2.104 ( -0.566 -0.335 -0.065) 0.661 2.104 ( 0.566 -0.335 -0.065) 0.661 2.125 ( -2.341 -0.189 -0.520) 2.405 2.125 ( 2.341 -0.189 -0.520) 2.405 2.144 ( -0.437 0.805 1.006) 1.360 2.144 ( 0.437 0.805 1.006) 1.360 2.200 ( -0.161 1.172 0.740) 1.395 2.200 ( 0.161 1.172 0.740) 1.395 2.222 ( -0.910 -0.718 0.002) 1.160 2.222 ( 0.910 -0.718 0.002) 1.160 2.312 ( -6.163 3.051 2.722) 7.396 2.312 ( 6.163 3.051 2.722) 7.396 2.494 ( -1.720 -1.055 0.478) 2.073 2.494 ( 1.720 -1.055 0.478) 2.073 2.708 ( -8.825 -4.095 -6.974) 11.970 2.708 ( 8.825 -4.095 -6.974) 11.970 2.900 ( -3.125 -9.836 -7.780) 12.924 2.900 ( 3.125 -9.836 -7.780) 12.924 3.392 ( -0.555 0.489 0.375) 0.829 3.392 ( 0.555 0.489 0.375) 0.829 3.411 ( -0.298 -0.169 -0.053) 0.346 3.411 ( 0.298 -0.169 -0.053) 0.346 3.418 ( -0.464 0.098 -0.026) 0.475 3.418 ( 0.464 0.098 -0.026) 0.475 3.432 ( -0.328 -0.187 -0.241) 0.448 3.432 ( 0.328 -0.187 -0.241) 0.448 3.554 ( -2.156 10.067 8.273) 13.207 3.554 ( 2.156 10.067 8.273) 13.207 3.730 ( -9.543 3.404 5.706) 11.628 3.730 ( 9.543 3.404 5.706) 11.628 3.997 ( -1.672 1.269 0.326) 2.125 3.997 ( 1.672 1.269 0.326) 2.125 4.220 ( -10.899 -5.463 -5.275) 13.284 4.220 ( 10.899 -5.463 -5.275) 13.284 4.327 ( -0.030 0.032 0.157) 0.163 4.327 ( 0.030 0.032 0.157) 0.163 4.330 ( -0.186 0.046 -0.022) 0.193 4.330 ( 0.186 0.046 -0.022) 0.193 4.336 ( -0.230 0.066 0.060) 0.247 4.336 ( 0.230 0.066 0.060) 0.247 4.339 ( -0.259 -0.020 -0.022) 0.260 4.339 ( 0.259 -0.020 -0.022) 0.260 4.342 ( -0.056 0.068 -0.030) 0.093 4.342 ( 0.056 0.068 -0.030) 0.093 4.348 ( -0.260 0.054 0.083) 0.279 4.348 ( 0.260 0.054 0.083) 0.279 4.352 ( -0.262 -0.118 -0.055) 0.293 4.352 ( 0.262 -0.118 -0.055) 0.293 4.366 ( -0.430 -0.385 -0.423) 0.715 4.366 ( 0.430 -0.385 -0.423) 0.715 5.918 ( -0.202 -0.790 -0.888) 1.206 5.918 ( 0.202 -0.790 -0.888) 1.206 5.928 ( -0.523 -1.203 -1.089) 1.705 5.928 ( 0.523 -1.203 -1.089) 1.705 6.226 ( -0.007 -1.671 -1.149) 2.028 6.226 ( 0.007 -1.671 -1.149) 2.028 6.260 ( -0.021 -2.567 -3.052) 3.988 6.260 ( 0.021 -2.567 -3.052) 3.988 6.407 ( -0.079 2.784 3.066) 4.142 6.407 ( 0.079 2.784 3.066) 4.142 6.458 ( -0.274 2.712 0.820) 2.846 6.458 ( 0.274 2.712 0.820) 2.846 6.553 ( -2.078 2.304 4.689) 5.622 6.553 ( 2.078 2.304 4.689) 5.622 6.642 ( -0.746 2.505 2.295) 3.479 6.642 ( 0.746 2.505 2.295) 3.479 6.784 ( -5.967 -0.618 -1.636) 6.218 6.784 ( 5.967 -0.618 -1.636) 6.218 6.868 ( -1.781 -3.446 -3.317) 5.104 6.868 ( 1.781 -3.446 -3.317) 5.104 6.984 ( -0.359 0.352 0.490) 0.702 6.984 ( 0.359 0.352 0.490) 0.702 7.007 ( -0.956 -0.181 -0.161) 0.986 7.007 ( 0.956 -0.181 -0.161) 0.986 7.141 ( -0.532 0.249 1.009) 1.168 7.141 ( 0.532 0.249 1.009) 1.168 7.209 ( -3.292 -0.363 -1.468) 3.623 7.209 ( 3.292 -0.363 -1.468) 3.623 7.264 ( -0.865 -0.309 0.448) 1.022 7.264 ( 0.865 -0.309 0.448) 1.022 7.311 ( -0.286 -0.762 -1.127) 1.390 7.311 ( 0.286 -0.762 -1.127) 1.390 7.419 ( -1.488 -0.286 -0.114) 1.520 7.419 ( 1.488 -0.286 -0.114) 1.520 7.449 ( -0.763 -1.179 -1.361) 1.956 7.449 ( 0.763 -1.179 -1.361) 1.956 7.520 ( -0.142 1.231 1.441) 1.900 7.520 ( 0.142 1.231 1.441) 1.900 7.534 ( -0.009 0.849 0.719) 1.113 7.534 ( 0.009 0.849 0.719) 1.113 7.603 ( -0.180 0.019 0.116) 0.215 7.603 ( 0.180 0.019 0.116) 0.215 7.607 ( -0.070 0.023 -0.080) 0.109 7.607 ( 0.070 0.023 -0.080) 0.109 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( -3.828 -2.382 -0.394) 4.526 0.281 ( -0.634 -1.452 -0.394) 1.633 0.281 ( 0.634 1.452 -0.394) 1.633 0.281 ( 3.828 2.382 -0.394) 4.526 0.373 ( -3.896 -3.303 1.889) 5.445 0.373 ( 3.580 -3.212 1.889) 5.168 0.373 ( -3.580 3.212 1.889) 5.168 0.373 ( 3.896 3.303 1.889) 5.445 0.424 ( -1.829 -3.027 -1.158) 3.721 0.424 ( 1.828 -3.027 -1.158) 3.721 0.424 ( -1.828 3.027 -1.158) 3.721 0.424 ( 1.829 3.027 -1.158) 3.721 0.515 ( -2.875 -2.941 -3.645) 5.496 0.515 ( 2.706 -2.901 -3.645) 5.388 0.515 ( -2.706 2.901 -3.645) 5.388 0.515 ( 2.875 2.941 -3.645) 5.496 0.553 ( -0.985 -1.432 -1.958) 2.618 0.553 ( 0.860 -1.412 -1.958) 2.563 0.553 ( -0.860 1.412 -1.958) 2.563 0.553 ( 0.985 1.432 -1.958) 2.618 0.581 ( -2.044 -0.869 -2.338) 3.225 0.581 ( -1.144 -0.194 -2.338) 2.610 0.581 ( 1.144 0.194 -2.338) 2.610 0.581 ( 2.044 0.869 -2.338) 3.225 0.614 ( -1.257 -0.412 -0.211) 1.340 0.614 ( -0.975 0.109 -0.211) 1.004 0.614 ( 0.975 -0.109 -0.211) 1.004 0.614 ( 1.257 0.412 -0.211) 1.340 0.698 ( -0.733 -0.521 3.395) 3.512 0.698 ( -0.403 -0.422 3.395) 3.445 0.698 ( 0.403 0.422 3.395) 3.445 0.698 ( 0.733 0.521 3.395) 3.512 0.765 ( -1.778 -0.697 2.248) 2.950 0.765 ( -1.369 0.404 2.248) 2.663 0.765 ( 1.369 -0.404 2.248) 2.663 0.765 ( 1.778 0.697 2.248) 2.950 0.790 ( -1.539 -1.873 1.138) 2.678 0.790 ( 1.362 -1.838 1.138) 2.555 0.790 ( -1.362 1.838 1.138) 2.555 0.790 ( 1.539 1.873 1.138) 2.678 0.848 ( -1.163 -0.937 1.649) 2.225 0.848 ( 0.524 -0.781 1.649) 1.898 0.848 ( -0.524 0.781 1.649) 1.898 0.848 ( 1.163 0.937 1.649) 2.225 0.890 ( -1.454 -1.149 -1.016) 2.114 0.890 ( 0.353 -0.908 -1.016) 1.407 0.890 ( -0.353 0.908 -1.016) 1.407 0.890 ( 1.454 1.149 -1.016) 2.114 0.921 ( -1.163 -1.115 -0.596) 1.718 0.921 ( 1.123 -1.104 -0.596) 1.684 0.921 ( -1.123 1.104 -0.596) 1.684 0.921 ( 1.163 1.115 -0.596) 1.718 0.953 ( -0.425 -0.585 -1.764) 1.907 0.953 ( 0.199 -0.554 -1.764) 1.860 0.953 ( -0.199 0.554 -1.764) 1.860 0.953 ( 0.425 0.585 -1.764) 1.907 1.021 ( -0.700 -1.268 -2.164) 2.605 1.021 ( -0.366 -1.233 -2.164) 2.517 1.021 ( 0.366 1.233 -2.164) 2.517 1.021 ( 0.700 1.268 -2.164) 2.605 1.076 ( -1.446 -1.834 0.187) 2.343 1.076 ( 1.033 -1.762 0.187) 2.052 1.076 ( -1.033 1.762 0.187) 2.052 1.076 ( 1.446 1.834 0.187) 2.343 1.137 ( -2.479 -2.459 1.661) 3.866 1.137 ( 2.410 -2.442 1.661) 3.812 1.137 ( -2.410 2.442 1.661) 3.812 1.137 ( 2.479 2.459 1.661) 3.866 1.215 ( -1.786 -1.632 0.051) 2.419 1.215 ( 1.260 -1.504 0.051) 1.963 1.215 ( -1.260 1.504 0.051) 1.963 1.215 ( 1.786 1.632 0.051) 2.419 1.264 ( -0.987 -0.966 2.225) 2.619 1.264 ( 0.986 -0.966 2.225) 2.619 1.264 ( -0.986 0.966 2.225) 2.619 1.264 ( 0.987 0.966 2.225) 2.619 1.345 ( -0.607 -1.534 -0.276) 1.673 1.345 ( 0.560 -1.530 -0.276) 1.652 1.345 ( -0.560 1.530 -0.276) 1.652 1.345 ( 0.607 1.534 -0.276) 1.673 1.377 ( -1.688 -0.558 -0.762) 1.935 1.377 ( -1.643 0.524 -0.762) 1.886 1.377 ( 1.643 -0.524 -0.762) 1.886 1.377 ( 1.688 0.558 -0.762) 1.935 1.421 ( -1.472 -1.146 -0.743) 2.008 1.421 ( 0.126 -0.882 -0.743) 1.160 1.421 ( -0.126 0.882 -0.743) 1.160 1.421 ( 1.472 1.146 -0.743) 2.008 1.452 ( -1.268 -0.768 -0.884) 1.726 1.452 ( -0.245 -0.450 -0.884) 1.022 1.452 ( 0.245 0.450 -0.884) 1.022 1.452 ( 1.268 0.768 -0.884) 1.726 1.507 ( -0.907 -1.403 1.044) 1.970 1.507 ( 0.846 -1.394 1.044) 1.935 1.507 ( -0.846 1.394 1.044) 1.935 1.507 ( 0.907 1.403 1.044) 1.970 1.586 ( -1.085 -1.122 0.847) 1.776 1.586 ( 0.078 -0.983 0.847) 1.300 1.586 ( -0.078 0.983 0.847) 1.300 1.586 ( 1.085 1.122 0.847) 1.776 1.622 ( -0.891 -1.402 1.026) 1.952 1.622 ( 0.887 -1.401 1.026) 1.950 1.622 ( -0.887 1.401 1.026) 1.950 1.622 ( 0.891 1.402 1.026) 1.952 1.664 ( -0.150 -0.320 0.138) 0.380 1.664 ( -0.058 -0.313 0.138) 0.347 1.664 ( 0.058 0.313 0.138) 0.347 1.664 ( 0.150 0.320 0.138) 0.380 1.693 ( -0.683 -2.003 -0.899) 2.299 1.693 ( 0.341 -1.981 -0.899) 2.202 1.693 ( -0.341 1.981 -0.899) 2.202 1.693 ( 0.683 2.003 -0.899) 2.299 1.743 ( -0.794 -0.951 -0.624) 1.387 1.743 ( 0.426 -0.890 -0.624) 1.168 1.743 ( -0.426 0.890 -0.624) 1.168 1.743 ( 0.794 0.951 -0.624) 1.387 1.789 ( -2.170 -1.495 -0.103) 2.637 1.789 ( 0.197 -1.034 -0.103) 1.057 1.789 ( -0.197 1.034 -0.103) 1.057 1.789 ( 2.170 1.495 -0.103) 2.637 1.965 ( -1.036 -0.850 0.796) 1.559 1.965 ( 0.859 -0.799 0.796) 1.418 1.965 ( -0.859 0.799 0.796) 1.418 1.965 ( 1.036 0.850 0.796) 1.559 2.015 ( -0.678 -0.927 -0.859) 1.434 2.015 ( 0.220 -0.870 -0.859) 1.242 2.015 ( -0.220 0.870 -0.859) 1.242 2.015 ( 0.678 0.927 -0.859) 1.434 2.052 ( -0.860 -0.985 1.325) 1.862 2.052 ( 0.345 -0.903 1.325) 1.640 2.052 ( -0.345 0.903 1.325) 1.640 2.052 ( 0.860 0.985 1.325) 1.862 2.096 ( -0.729 -0.530 0.333) 0.961 2.096 ( 0.729 -0.530 0.333) 0.961 2.096 ( -0.729 0.530 0.333) 0.961 2.096 ( 0.729 0.530 0.333) 0.961 2.142 ( -1.355 -1.146 0.315) 1.802 2.142 ( 1.337 -1.140 0.315) 1.785 2.142 ( -1.337 1.140 0.315) 1.785 2.142 ( 1.355 1.146 0.315) 1.802 2.212 ( -0.857 -0.504 0.452) 1.092 2.212 ( 0.190 -0.281 0.452) 0.565 2.212 ( -0.190 0.281 0.452) 0.565 2.212 ( 0.857 0.504 0.452) 1.092 2.406 ( -6.997 -6.549 3.880) 10.339 2.406 ( 6.596 -6.444 3.880) 10.004 2.406 ( -6.596 6.444 3.880) 10.004 2.406 ( 6.997 6.549 3.880) 10.339 2.734 ( -7.147 -6.322 -10.111) 13.902 2.734 ( 2.628 -5.378 -10.111) 11.750 2.734 ( -2.628 5.378 -10.111) 11.750 2.734 ( 7.147 6.322 -10.111) 13.902 3.403 ( -0.606 -0.563 0.142) 0.840 3.403 ( 0.591 -0.559 0.142) 0.826 3.403 ( -0.591 0.559 0.142) 0.826 3.403 ( 0.606 0.563 0.142) 0.840 3.424 ( -0.454 -0.468 -0.327) 0.729 3.424 ( 0.412 -0.459 -0.327) 0.698 3.424 ( -0.412 0.459 -0.327) 0.698 3.424 ( 0.454 0.468 -0.327) 0.729 3.714 ( -6.272 -5.402 9.224) 12.394 3.714 ( 2.528 -4.576 9.224) 10.603 3.714 ( -2.528 4.576 9.224) 10.603 3.714 ( 6.272 5.402 9.224) 12.394 4.087 ( -7.818 -7.490 -4.603) 11.765 4.087 ( 7.524 -7.414 -4.603) 11.523 4.087 ( -7.524 7.414 -4.603) 11.523 4.087 ( 7.818 7.490 -4.603) 11.765 4.329 ( -0.086 -0.136 0.085) 0.182 4.329 ( 0.073 -0.134 0.085) 0.174 4.329 ( -0.073 0.134 0.085) 0.174 4.329 ( 0.086 0.136 0.085) 0.182 4.339 ( -0.088 -0.281 0.010) 0.295 4.339 ( 0.075 -0.281 0.010) 0.291 4.339 ( -0.075 0.281 0.010) 0.291 4.339 ( 0.088 0.281 0.010) 0.295 4.344 ( -0.292 -0.265 0.096) 0.406 4.344 ( 0.093 -0.226 0.096) 0.263 4.344 ( -0.093 0.226 0.096) 0.263 4.344 ( 0.292 0.265 0.096) 0.406 4.357 ( -0.417 -0.447 -0.312) 0.686 4.357 ( 0.299 -0.423 -0.312) 0.605 4.357 ( -0.299 0.423 -0.312) 0.605 4.357 ( 0.417 0.447 -0.312) 0.686 5.911 ( -0.238 -0.264 -0.893) 0.961 5.911 ( -0.090 -0.240 -0.893) 0.929 5.911 ( 0.090 0.240 -0.893) 0.929 5.911 ( 0.238 0.264 -0.893) 0.961 6.223 ( -0.339 -1.048 -2.524) 2.754 6.223 ( -0.287 -1.044 -2.524) 2.747 6.223 ( 0.287 1.044 -2.524) 2.747 6.223 ( 0.339 1.048 -2.524) 2.754 6.449 ( -0.669 -1.663 4.165) 4.534 6.449 ( -0.258 -1.634 4.165) 4.481 6.449 ( 0.258 1.634 4.165) 4.481 6.449 ( 0.669 1.663 4.165) 4.534 6.644 ( -2.970 -3.458 1.775) 4.892 6.644 ( 1.204 -3.180 1.775) 3.836 6.644 ( -1.204 3.180 1.775) 3.836 6.644 ( 2.970 3.458 1.775) 4.892 6.794 ( -3.286 -2.694 -2.593) 4.977 6.794 ( 1.415 -2.249 -2.593) 3.712 6.794 ( -1.415 2.249 -2.593) 3.712 6.794 ( 3.286 2.694 -2.593) 4.977 6.997 ( -0.758 -0.789 0.595) 1.246 6.997 ( 0.602 -0.755 0.595) 1.134 6.997 ( -0.602 0.755 0.595) 1.134 6.997 ( 0.758 0.789 0.595) 1.246 7.171 ( -2.085 -2.568 -1.108) 3.488 7.171 ( 2.020 -2.556 -1.108) 3.441 7.171 ( -2.020 2.556 -1.108) 3.441 7.171 ( 2.085 2.568 -1.108) 3.488 7.285 ( -0.947 -1.638 0.603) 1.986 7.285 ( -0.106 -1.569 0.603) 1.684 7.285 ( 0.106 1.569 0.603) 1.684 7.285 ( 0.947 1.638 0.603) 1.986 7.426 ( -0.860 -0.954 -1.346) 1.861 7.426 ( 0.736 -0.928 -1.346) 1.793 7.426 ( -0.736 0.928 -1.346) 1.793 7.426 ( 0.860 0.954 -1.346) 1.861 7.539 ( -0.233 -0.431 1.056) 1.164 7.539 ( -0.071 -0.417 1.056) 1.137 7.539 ( 0.071 0.417 1.056) 1.137 7.539 ( 0.233 0.431 1.056) 1.164 7.605 ( -0.066 -0.135 0.059) 0.161 7.605 ( 0.064 -0.135 0.059) 0.161 7.605 ( -0.064 0.135 0.059) 0.161 7.605 ( 0.066 0.135 0.059) 0.161 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 0.000 0.000 0.000) 0.000 0.291 ( 0.000 0.000 0.000) 0.000 0.291 ( 0.000 0.000 0.000) 0.000 0.291 ( 0.000 0.000 0.000) 0.000 0.411 ( -0.000 -0.000 -0.000) 0.000 0.411 ( -0.000 -0.000 -0.000) 0.000 0.411 ( 0.000 0.000 0.000) 0.000 0.411 ( 0.000 0.000 0.000) 0.000 0.443 ( -0.000 -0.000 -0.000) 0.000 0.443 ( 0.000 0.000 0.000) 0.000 0.443 ( 0.000 0.000 0.000) 0.000 0.443 ( 0.000 0.000 0.000) 0.000 0.456 ( -0.000 -0.000 -0.000) 0.000 0.456 ( -0.000 -0.000 -0.000) 0.000 0.456 ( 0.000 0.000 0.000) 0.000 0.456 ( 0.000 0.000 0.000) 0.000 0.460 ( -0.000 -0.000 -0.000) 0.000 0.460 ( -0.000 -0.000 -0.000) 0.000 0.460 ( 0.000 0.000 0.000) 0.000 0.460 ( 0.000 0.000 0.000) 0.000 0.572 ( 0.000 0.000 0.000) 0.000 0.572 ( 0.000 0.000 0.000) 0.000 0.572 ( 0.000 0.000 0.000) 0.000 0.572 ( 0.000 0.000 0.000) 0.000 0.613 ( 0.000 0.000 0.000) 0.000 0.613 ( 0.000 0.000 0.000) 0.000 0.613 ( 0.000 0.000 0.000) 0.000 0.613 ( 0.000 0.000 0.000) 0.000 0.755 ( 0.000 0.000 0.000) 0.000 0.755 ( 0.000 0.000 0.000) 0.000 0.755 ( 0.000 0.000 0.000) 0.000 0.755 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.178 ( -0.000 -0.000 -0.000) 0.000 1.178 ( -0.000 -0.000 -0.000) 0.000 1.178 ( -0.000 -0.000 -0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.353 ( -0.000 -0.000 -0.000) 0.000 1.353 ( -0.000 -0.000 -0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.665 ( -0.000 -0.000 -0.000) 0.000 1.665 ( -0.000 -0.000 -0.000) 0.000 1.665 ( -0.000 -0.000 -0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.682 ( 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 1.742 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.528 ( -0.000 -0.000 -0.000) 0.000 2.528 ( -0.000 -0.000 -0.000) 0.000 2.528 ( -0.000 -0.000 -0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.542 ( -0.000 -0.000 -0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.848 ( -0.000 -0.000 -0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.330 ( 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 4.339 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.346 ( -0.000 -0.000 -0.000) 0.000 4.346 ( -0.000 -0.000 -0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.685 ( -0.000 -0.000 -0.000) 0.000 6.685 ( 0.000 0.000 0.000) 0.000 6.685 ( 0.000 0.000 0.000) 0.000 6.685 ( 0.000 0.000 0.000) 0.000 6.746 ( -0.000 -0.000 -0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.158 ( 0.000 0.000 0.000) 0.000 7.158 ( 0.000 0.000 0.000) 0.000 7.158 ( 0.000 0.000 0.000) 0.000 7.158 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.550 ( 0.000 0.000 0.000) 0.000 7.550 ( 0.000 0.000 0.000) 0.000 7.550 ( 0.000 0.000 0.000) 0.000 7.550 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/14592 10.0 0.615 0.615 0.615 0.000 0.000 -0.000 3/14592 20.0 0.292 0.292 0.292 0.000 0.000 0.000 3/14592 30.0 0.230 0.230 0.230 0.000 0.000 0.000 3/14592 40.0 0.221 0.221 0.221 0.000 0.000 0.000 3/14592 50.0 0.219 0.219 0.219 0.000 0.000 0.000 3/14592 60.0 0.213 0.213 0.213 0.000 0.000 0.000 3/14592 70.0 0.205 0.205 0.205 0.000 0.000 0.000 3/14592 80.0 0.195 0.195 0.195 0.000 0.000 0.000 3/14592 90.0 0.184 0.184 0.184 0.000 0.000 0.000 3/14592 100.0 0.174 0.174 0.174 0.000 0.000 0.000 3/14592 110.0 0.164 0.164 0.164 0.000 0.000 0.000 3/14592 120.0 0.154 0.154 0.154 0.000 0.000 0.000 3/14592 130.0 0.146 0.146 0.146 0.000 0.000 0.000 3/14592 140.0 0.138 0.138 0.138 0.000 0.000 0.000 3/14592 150.0 0.131 0.131 0.131 0.000 0.000 0.000 3/14592 160.0 0.124 0.124 0.124 0.000 0.000 0.000 3/14592 170.0 0.118 0.118 0.118 0.000 0.000 0.000 3/14592 180.0 0.113 0.113 0.113 0.000 0.000 0.000 3/14592 190.0 0.108 0.108 0.108 0.000 0.000 0.000 3/14592 200.0 0.103 0.103 0.103 0.000 0.000 0.000 3/14592 210.0 0.099 0.099 0.099 0.000 0.000 0.000 3/14592 220.0 0.095 0.095 0.095 0.000 0.000 0.000 3/14592 230.0 0.091 0.091 0.091 0.000 0.000 0.000 3/14592 240.0 0.088 0.088 0.088 0.000 0.000 0.000 3/14592 250.0 0.084 0.084 0.084 0.000 0.000 0.000 3/14592 260.0 0.081 0.081 0.081 0.000 0.000 0.000 3/14592 270.0 0.079 0.079 0.079 0.000 0.000 0.000 3/14592 280.0 0.076 0.076 0.076 0.000 0.000 0.000 3/14592 290.0 0.073 0.073 0.073 0.000 0.000 0.000 3/14592 300.0 0.071 0.071 0.071 0.000 0.000 0.000 3/14592 310.0 0.069 0.069 0.069 0.000 0.000 0.000 3/14592 320.0 0.067 0.067 0.067 0.000 0.000 0.000 3/14592 330.0 0.065 0.065 0.065 0.000 0.000 0.000 3/14592 340.0 0.063 0.063 0.063 0.000 0.000 0.000 3/14592 350.0 0.061 0.061 0.061 0.000 0.000 0.000 3/14592 360.0 0.060 0.060 0.060 0.000 0.000 0.000 3/14592 370.0 0.058 0.058 0.058 0.000 0.000 0.000 3/14592 380.0 0.057 0.057 0.057 0.000 0.000 0.000 3/14592 390.0 0.055 0.055 0.055 0.000 0.000 0.000 3/14592 400.0 0.054 0.054 0.054 0.000 0.000 0.000 3/14592 410.0 0.053 0.053 0.053 0.000 0.000 0.000 3/14592 420.0 0.052 0.052 0.052 0.000 0.000 0.000 3/14592 430.0 0.050 0.050 0.050 0.000 0.000 0.000 3/14592 440.0 0.049 0.049 0.049 0.000 0.000 0.000 3/14592 450.0 0.048 0.048 0.048 0.000 0.000 0.000 3/14592 460.0 0.047 0.047 0.047 0.000 0.000 0.000 3/14592 470.0 0.046 0.046 0.046 0.000 0.000 0.000 3/14592 480.0 0.045 0.045 0.045 0.000 0.000 0.000 3/14592 490.0 0.044 0.044 0.044 0.000 0.000 0.000 3/14592 500.0 0.044 0.044 0.044 0.000 0.000 0.000 3/14592 510.0 0.043 0.043 0.043 0.000 0.000 0.000 3/14592 520.0 0.042 0.042 0.042 0.000 0.000 0.000 3/14592 530.0 0.041 0.041 0.041 0.000 0.000 0.000 3/14592 540.0 0.040 0.040 0.040 0.000 0.000 0.000 3/14592 550.0 0.040 0.040 0.040 0.000 0.000 0.000 3/14592 560.0 0.039 0.039 0.039 0.000 0.000 0.000 3/14592 570.0 0.038 0.038 0.038 0.000 0.000 0.000 3/14592 580.0 0.038 0.038 0.038 0.000 0.000 0.000 3/14592 590.0 0.037 0.037 0.037 0.000 0.000 0.000 3/14592 600.0 0.036 0.036 0.036 0.000 0.000 0.000 3/14592 610.0 0.036 0.036 0.036 0.000 0.000 0.000 3/14592 620.0 0.035 0.035 0.035 0.000 0.000 0.000 3/14592 630.0 0.035 0.035 0.035 0.000 0.000 0.000 3/14592 640.0 0.034 0.034 0.034 0.000 0.000 0.000 3/14592 650.0 0.034 0.034 0.034 0.000 0.000 0.000 3/14592 660.0 0.033 0.033 0.033 0.000 0.000 0.000 3/14592 670.0 0.033 0.033 0.033 0.000 0.000 0.000 3/14592 680.0 0.032 0.032 0.032 0.000 0.000 0.000 3/14592 690.0 0.032 0.032 0.032 0.000 0.000 0.000 3/14592 700.0 0.031 0.031 0.031 0.000 0.000 0.000 3/14592 710.0 0.031 0.031 0.031 0.000 0.000 0.000 3/14592 720.0 0.030 0.030 0.030 0.000 0.000 0.000 3/14592 730.0 0.030 0.030 0.030 0.000 0.000 0.000 3/14592 740.0 0.030 0.030 0.030 0.000 0.000 0.000 3/14592 750.0 0.029 0.029 0.029 0.000 0.000 0.000 3/14592 760.0 0.029 0.029 0.029 0.000 0.000 0.000 3/14592 770.0 0.028 0.028 0.028 0.000 0.000 0.000 3/14592 780.0 0.028 0.028 0.028 0.000 0.000 0.000 3/14592 790.0 0.028 0.028 0.028 0.000 0.000 0.000 3/14592 800.0 0.027 0.027 0.027 0.000 0.000 0.000 3/14592 810.0 0.027 0.027 0.027 0.000 0.000 0.000 3/14592 820.0 0.027 0.027 0.027 0.000 0.000 0.000 3/14592 830.0 0.026 0.026 0.026 0.000 0.000 0.000 3/14592 840.0 0.026 0.026 0.026 0.000 0.000 0.000 3/14592 850.0 0.026 0.026 0.026 0.000 0.000 0.000 3/14592 860.0 0.025 0.025 0.025 0.000 0.000 0.000 3/14592 870.0 0.025 0.025 0.025 0.000 0.000 0.000 3/14592 880.0 0.025 0.025 0.025 0.000 0.000 0.000 3/14592 890.0 0.025 0.025 0.025 0.000 0.000 0.000 3/14592 900.0 0.024 0.024 0.024 0.000 0.000 0.000 3/14592 910.0 0.024 0.024 0.024 0.000 0.000 0.000 3/14592 920.0 0.024 0.024 0.024 0.000 0.000 0.000 3/14592 930.0 0.024 0.024 0.024 0.000 0.000 0.000 3/14592 940.0 0.023 0.023 0.023 0.000 0.000 0.000 3/14592 950.0 0.023 0.023 0.023 0.000 0.000 0.000 3/14592 960.0 0.023 0.023 0.023 0.000 0.000 0.000 3/14592 970.0 0.023 0.023 0.023 0.000 0.000 0.000 3/14592 980.0 0.022 0.022 0.022 0.000 0.000 0.000 3/14592 990.0 0.022 0.022 0.022 0.000 0.000 0.000 3/14592 1000.0 0.022 0.022 0.022 0.000 0.000 0.000 3/14592 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:34:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|