----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:27:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.392598630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.392598630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.392598630000000 Atomic positions (fractional): *1 P 0.31598348730651 0.31598348730651 0.31598348730651 30.974 2 P 0.18401651269349 0.81598348730651 0.18401651269349 30.974 3 P 0.18401651269349 0.18401651269349 0.81598348730651 30.974 4 P 0.81598348730651 0.18401651269349 0.18401651269349 30.974 5 P 0.68401651269349 0.68401651269349 0.31598348730651 30.974 6 P 0.31598348730651 0.68401651269349 0.68401651269349 30.974 7 P 0.68401651269349 0.31598348730651 0.68401651269349 30.974 8 P 0.81598348730651 0.81598348730651 0.81598348730651 30.974 *9 Ge 0.49826955871153 0.61813686486691 0.80741892346261 72.640 10 Ge 0.00173044128848 0.30741892346261 0.88186313513309 72.640 11 Ge 0.00173044128848 0.69258107653739 0.11813686486692 72.640 12 Ge 0.69258107653739 0.88186313513309 0.99826955871153 72.640 13 Ge 0.30741892346261 0.88186313513309 0.00173044128848 72.640 14 Ge 0.11813686486692 0.00173044128848 0.69258107653739 72.640 15 Ge 0.88186313513309 0.99826955871153 0.69258107653739 72.640 16 Ge 0.80741892346261 0.49826955871153 0.61813686486691 72.640 17 Ge 0.61813686486691 0.80741892346261 0.49826955871153 72.640 18 Ge 0.38186313513309 0.19258107653739 0.49826955871153 72.640 19 Ge 0.80741892346261 0.50173044128847 0.38186313513309 72.640 20 Ge 0.38186313513309 0.80741892346261 0.50173044128847 72.640 21 Ge 0.19258107653739 0.50173044128847 0.61813686486691 72.640 22 Ge 0.19258107653739 0.49826955871153 0.38186313513309 72.640 23 Ge 0.61813686486691 0.19258107653739 0.50173044128847 72.640 24 Ge 0.49826955871153 0.38186313513309 0.19258107653739 72.640 25 Ge 0.50173044128847 0.61813686486691 0.19258107653739 72.640 26 Ge 0.50173044128847 0.38186313513309 0.80741892346261 72.640 27 Ge 0.88186313513309 0.00173044128848 0.30741892346261 72.640 28 Ge 0.11813686486692 0.99826955871153 0.30741892346261 72.640 29 Ge 0.69258107653739 0.11813686486692 0.00173044128848 72.640 30 Ge 0.30741892346261 0.11813686486692 0.99826955871153 72.640 31 Ge 0.99826955871153 0.69258107653739 0.88186313513309 72.640 32 Ge 0.99826955871153 0.30741892346261 0.11813686486692 72.640 *33 Ge 0.68510301697306 0.68510301697306 0.68510301697306 72.640 34 Ge 0.81489698302694 0.18510301697306 0.81489698302694 72.640 35 Ge 0.81489698302694 0.81489698302694 0.18510301697306 72.640 36 Ge 0.18510301697306 0.81489698302694 0.81489698302694 72.640 37 Ge 0.31489698302693 0.31489698302693 0.68510301697306 72.640 38 Ge 0.68510301697306 0.31489698302693 0.31489698302693 72.640 39 Ge 0.31489698302693 0.68510301697306 0.31489698302693 72.640 40 Ge 0.18510301697306 0.18510301697306 0.18510301697306 72.640 *41 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 42 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 44 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 45 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 46 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 *47 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 48 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 49 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 50 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 52 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 *53 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 54 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.392598630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.392598630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.392598630000000 Atomic positions (fractional): *1 P 0.31598348730651 0.31598348730651 0.31598348730651 30.974 > 1 2 P 0.18401651269349 0.81598348730651 0.18401651269349 30.974 > 2 3 P 0.18401651269349 0.18401651269349 0.81598348730651 30.974 > 3 4 P 0.81598348730651 0.18401651269349 0.18401651269349 30.974 > 4 5 P 0.68401651269349 0.68401651269349 0.31598348730651 30.974 > 5 6 P 0.31598348730651 0.68401651269349 0.68401651269349 30.974 > 6 7 P 0.68401651269349 0.31598348730651 0.68401651269349 30.974 > 7 8 P 0.81598348730651 0.81598348730651 0.81598348730651 30.974 > 8 *9 Ge 0.49826955871153 0.61813686486691 0.80741892346261 72.640 > 9 10 Ge 0.00173044128848 0.30741892346261 0.88186313513309 72.640 > 10 11 Ge 0.00173044128848 0.69258107653739 0.11813686486692 72.640 > 11 12 Ge 0.69258107653739 0.88186313513309 0.99826955871153 72.640 > 12 13 Ge 0.30741892346261 0.88186313513309 0.00173044128848 72.640 > 13 14 Ge 0.11813686486692 0.00173044128848 0.69258107653739 72.640 > 14 15 Ge 0.88186313513309 0.99826955871153 0.69258107653739 72.640 > 15 16 Ge 0.80741892346261 0.49826955871153 0.61813686486691 72.640 > 16 17 Ge 0.61813686486691 0.80741892346261 0.49826955871153 72.640 > 17 18 Ge 0.38186313513309 0.19258107653739 0.49826955871153 72.640 > 18 19 Ge 0.80741892346261 0.50173044128847 0.38186313513309 72.640 > 19 20 Ge 0.38186313513309 0.80741892346261 0.50173044128847 72.640 > 20 21 Ge 0.19258107653739 0.50173044128847 0.61813686486691 72.640 > 21 22 Ge 0.19258107653739 0.49826955871153 0.38186313513309 72.640 > 22 23 Ge 0.61813686486691 0.19258107653739 0.50173044128847 72.640 > 23 24 Ge 0.49826955871153 0.38186313513309 0.19258107653739 72.640 > 24 25 Ge 0.50173044128847 0.61813686486691 0.19258107653739 72.640 > 25 26 Ge 0.50173044128847 0.38186313513309 0.80741892346261 72.640 > 26 27 Ge 0.88186313513309 0.00173044128848 0.30741892346261 72.640 > 27 28 Ge 0.11813686486692 0.99826955871153 0.30741892346261 72.640 > 28 29 Ge 0.69258107653739 0.11813686486692 0.00173044128848 72.640 > 29 30 Ge 0.30741892346261 0.11813686486692 0.99826955871153 72.640 > 30 31 Ge 0.99826955871153 0.69258107653739 0.88186313513309 72.640 > 31 32 Ge 0.99826955871153 0.30741892346261 0.11813686486692 72.640 > 32 *33 Ge 0.68510301697306 0.68510301697306 0.68510301697306 72.640 > 33 34 Ge 0.81489698302694 0.18510301697306 0.81489698302694 72.640 > 34 35 Ge 0.81489698302694 0.81489698302694 0.18510301697306 72.640 > 35 36 Ge 0.18510301697306 0.81489698302694 0.81489698302694 72.640 > 36 37 Ge 0.31489698302693 0.31489698302693 0.68510301697306 72.640 > 37 38 Ge 0.68510301697306 0.31489698302693 0.31489698302693 72.640 > 38 39 Ge 0.31489698302693 0.68510301697306 0.31489698302693 72.640 > 39 40 Ge 0.18510301697306 0.18510301697306 0.18510301697306 72.640 > 40 *41 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 41 42 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 42 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 43 44 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 44 45 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 45 46 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 46 *47 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 47 48 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 48 49 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 49 50 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 50 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 51 52 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 52 *53 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 53 54 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 54 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.392598630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.392598630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.392598630000000 Atomic positions (fractional): *1 P 0.31598348730651 0.31598348730651 0.31598348730651 30.974 > 1 2 P 0.18401651269349 0.81598348730651 0.18401651269349 30.974 > 2 3 P 0.18401651269349 0.18401651269349 0.81598348730651 30.974 > 3 4 P 0.81598348730651 0.18401651269349 0.18401651269349 30.974 > 4 5 P 0.68401651269349 0.68401651269349 0.31598348730651 30.974 > 5 6 P 0.31598348730651 0.68401651269349 0.68401651269349 30.974 > 6 7 P 0.68401651269349 0.31598348730651 0.68401651269349 30.974 > 7 8 P 0.81598348730651 0.81598348730651 0.81598348730651 30.974 > 8 *9 Ge 0.49826955871153 0.61813686486691 0.80741892346261 72.640 > 9 10 Ge 0.00173044128848 0.30741892346261 0.88186313513309 72.640 > 10 11 Ge 0.00173044128848 0.69258107653739 0.11813686486692 72.640 > 11 12 Ge 0.69258107653739 0.88186313513309 0.99826955871153 72.640 > 12 13 Ge 0.30741892346261 0.88186313513309 0.00173044128848 72.640 > 13 14 Ge 0.11813686486692 0.00173044128848 0.69258107653739 72.640 > 14 15 Ge 0.88186313513309 0.99826955871153 0.69258107653739 72.640 > 15 16 Ge 0.80741892346261 0.49826955871153 0.61813686486691 72.640 > 16 17 Ge 0.61813686486691 0.80741892346261 0.49826955871153 72.640 > 17 18 Ge 0.38186313513309 0.19258107653739 0.49826955871153 72.640 > 18 19 Ge 0.80741892346261 0.50173044128847 0.38186313513309 72.640 > 19 20 Ge 0.38186313513309 0.80741892346261 0.50173044128847 72.640 > 20 21 Ge 0.19258107653739 0.50173044128847 0.61813686486691 72.640 > 21 22 Ge 0.19258107653739 0.49826955871153 0.38186313513309 72.640 > 22 23 Ge 0.61813686486691 0.19258107653739 0.50173044128847 72.640 > 23 24 Ge 0.49826955871153 0.38186313513309 0.19258107653739 72.640 > 24 25 Ge 0.50173044128847 0.61813686486691 0.19258107653739 72.640 > 25 26 Ge 0.50173044128847 0.38186313513309 0.80741892346261 72.640 > 26 27 Ge 0.88186313513309 0.00173044128848 0.30741892346261 72.640 > 27 28 Ge 0.11813686486692 0.99826955871153 0.30741892346261 72.640 > 28 29 Ge 0.69258107653739 0.11813686486692 0.00173044128848 72.640 > 29 30 Ge 0.30741892346261 0.11813686486692 0.99826955871153 72.640 > 30 31 Ge 0.99826955871153 0.69258107653739 0.88186313513309 72.640 > 31 32 Ge 0.99826955871153 0.30741892346261 0.11813686486692 72.640 > 32 *33 Ge 0.68510301697306 0.68510301697306 0.68510301697306 72.640 > 33 34 Ge 0.81489698302694 0.18510301697306 0.81489698302694 72.640 > 34 35 Ge 0.81489698302694 0.81489698302694 0.18510301697306 72.640 > 35 36 Ge 0.18510301697306 0.81489698302694 0.81489698302694 72.640 > 36 37 Ge 0.31489698302693 0.31489698302693 0.68510301697306 72.640 > 37 38 Ge 0.68510301697306 0.31489698302693 0.31489698302693 72.640 > 38 39 Ge 0.31489698302693 0.68510301697306 0.31489698302693 72.640 > 39 40 Ge 0.18510301697306 0.18510301697306 0.18510301697306 72.640 > 40 *41 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 41 42 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 42 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 43 44 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 44 45 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 45 46 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 46 *47 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 47 48 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 48 49 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 49 50 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 50 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 51 52 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 52 *53 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 53 54 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.3098518 0.0000000 0.0000000 0.0000000 16.3098518 0.0000000 0.0000000 0.0000000 16.3098518 -------------------------- Born effective charges -------------------------- 1 P -1.3570760 0.2576588 0.2585699 0.2585699 -1.3570760 0.2576588 0.2576588 0.2585699 -1.3570760 2 P -1.3570760 -0.2585699 0.2576588 -0.2576588 -1.3570760 -0.2585699 0.2585699 -0.2576588 -1.3570760 3 P -1.3570760 0.2585699 -0.2576588 0.2576588 -1.3570760 -0.2585699 -0.2585699 -0.2576588 -1.3570760 4 P -1.3570760 -0.2585699 -0.2576588 -0.2576588 -1.3570760 0.2585699 -0.2585699 0.2576588 -1.3570760 5 P -1.3570760 0.2576588 -0.2585699 0.2585699 -1.3570760 -0.2576588 -0.2576588 -0.2585699 -1.3570760 6 P -1.3570760 -0.2576588 -0.2585699 -0.2585699 -1.3570760 0.2576588 -0.2576588 0.2585699 -1.3570760 7 P -1.3570760 -0.2576588 0.2585699 -0.2585699 -1.3570760 -0.2576588 0.2576588 -0.2585699 -1.3570760 8 P -1.3570760 0.2585699 0.2576588 0.2576588 -1.3570760 0.2585699 0.2585699 0.2576588 -1.3570760 9 Ge 1.3987561 -0.1546474 0.1401296 0.0207211 0.7727873 -0.0957703 0.0418169 -0.2006053 1.2935968 10 Ge 1.3987561 -0.1401296 -0.1546474 -0.0418169 1.2935968 0.2006053 0.0207211 0.0957703 0.7727873 11 Ge 1.3987561 0.1401296 0.1546474 0.0418169 1.2935968 0.2006053 -0.0207211 0.0957703 0.7727873 12 Ge 1.2935968 -0.2006053 -0.0418169 -0.0957703 0.7727873 -0.0207211 -0.1401296 0.1546474 1.3987561 13 Ge 1.2935968 0.2006053 -0.0418169 0.0957703 0.7727873 0.0207211 -0.1401296 -0.1546474 1.3987561 14 Ge 0.7727873 -0.0207211 0.0957703 0.1546474 1.3987561 0.1401296 0.2006053 0.0418169 1.2935968 15 Ge 0.7727873 -0.0207211 -0.0957703 0.1546474 1.3987561 -0.1401296 -0.2006053 -0.0418169 1.2935968 16 Ge 1.2935968 0.0418169 -0.2006053 0.1401296 1.3987561 -0.1546474 -0.0957703 0.0207211 0.7727873 17 Ge 0.7727873 -0.0957703 0.0207211 -0.2006053 1.2935968 0.0418169 -0.1546474 0.1401296 1.3987561 18 Ge 0.7727873 -0.0957703 -0.0207211 -0.2006053 1.2935968 -0.0418169 0.1546474 -0.1401296 1.3987561 19 Ge 1.2935968 -0.0418169 0.2006053 -0.1401296 1.3987561 -0.1546474 0.0957703 0.0207211 0.7727873 20 Ge 0.7727873 0.0957703 0.0207211 0.2006053 1.2935968 -0.0418169 -0.1546474 -0.1401296 1.3987561 21 Ge 1.2935968 0.0418169 0.2006053 0.1401296 1.3987561 0.1546474 0.0957703 -0.0207211 0.7727873 22 Ge 1.2935968 -0.0418169 -0.2006053 -0.1401296 1.3987561 0.1546474 -0.0957703 -0.0207211 0.7727873 23 Ge 0.7727873 0.0957703 -0.0207211 0.2006053 1.2935968 0.0418169 0.1546474 0.1401296 1.3987561 24 Ge 1.3987561 0.1546474 -0.1401296 -0.0207211 0.7727873 -0.0957703 -0.0418169 -0.2006053 1.2935968 25 Ge 1.3987561 0.1546474 0.1401296 -0.0207211 0.7727873 0.0957703 0.0418169 0.2006053 1.2935968 26 Ge 1.3987561 -0.1546474 -0.1401296 0.0207211 0.7727873 0.0957703 -0.0418169 0.2006053 1.2935968 27 Ge 0.7727873 0.0207211 0.0957703 -0.1546474 1.3987561 -0.1401296 0.2006053 -0.0418169 1.2935968 28 Ge 0.7727873 0.0207211 -0.0957703 -0.1546474 1.3987561 0.1401296 -0.2006053 0.0418169 1.2935968 29 Ge 1.2935968 0.2006053 0.0418169 0.0957703 0.7727873 -0.0207211 0.1401296 0.1546474 1.3987561 30 Ge 1.2935968 -0.2006053 0.0418169 -0.0957703 0.7727873 0.0207211 0.1401296 -0.1546474 1.3987561 31 Ge 1.3987561 -0.1401296 0.1546474 -0.0418169 1.2935968 -0.2006053 -0.0207211 -0.0957703 0.7727873 32 Ge 1.3987561 0.1401296 -0.1546474 0.0418169 1.2935968 -0.2006053 0.0207211 -0.0957703 0.7727873 33 Ge 0.4224070 0.4246849 0.2942569 0.2942569 0.4224070 0.4246849 0.4246849 0.2942569 0.4224070 34 Ge 0.4224070 -0.2942569 0.4246849 -0.4246849 0.4224070 -0.2942569 0.2942569 -0.4246849 0.4224070 35 Ge 0.4224070 0.2942569 -0.4246849 0.4246849 0.4224070 -0.2942569 -0.2942569 -0.4246849 0.4224070 36 Ge 0.4224070 -0.2942569 -0.4246849 -0.4246849 0.4224070 0.2942569 -0.2942569 0.4246849 0.4224070 37 Ge 0.4224070 0.4246849 -0.2942569 0.2942569 0.4224070 -0.4246849 -0.4246849 -0.2942569 0.4224070 38 Ge 0.4224070 -0.4246849 -0.2942569 -0.2942569 0.4224070 0.4246849 -0.4246849 0.2942569 0.4224070 39 Ge 0.4224070 -0.4246849 0.2942569 -0.2942569 0.4224070 -0.4246849 0.4246849 -0.2942569 0.4224070 40 Ge 0.4224070 0.2942569 0.4246849 0.4246849 0.4224070 0.2942569 0.2942569 0.4246849 0.4224070 41 Ge 0.8574961 -0.0000000 0.0676521 0.0000000 0.8958641 0.0000000 -0.0676521 0.0000000 0.8574961 42 Ge 0.8574961 -0.0676521 0.0000000 0.0676521 0.8574961 0.0000000 0.0000000 0.0000000 0.8958641 43 Ge 0.8574961 0.0676521 0.0000000 -0.0676521 0.8574961 0.0000000 0.0000000 0.0000000 0.8958641 44 Ge 0.8958641 -0.0000000 0.0000000 0.0000000 0.8574961 0.0676521 0.0000000 -0.0676521 0.8574961 45 Ge 0.8958641 -0.0000000 0.0000000 0.0000000 0.8574961 -0.0676521 0.0000000 0.0676521 0.8574961 46 Ge 0.8574961 -0.0000000 -0.0676521 0.0000000 0.8958641 0.0000000 0.0676521 0.0000000 0.8574961 47 Br -2.8328939 0.0243210 0.0000000 -0.0243210 -2.8328939 0.0000000 0.0000000 0.0000000 -3.4540393 48 Br -2.8328939 -0.0000000 0.0243210 0.0000000 -3.4540393 0.0000000 -0.0243210 0.0000000 -2.8328939 49 Br -2.8328939 -0.0000000 -0.0243210 0.0000000 -3.4540393 0.0000000 0.0243210 0.0000000 -2.8328939 50 Br -3.4540393 -0.0000000 0.0000000 0.0000000 -2.8328939 0.0243210 0.0000000 -0.0243210 -2.8328939 51 Br -3.4540393 -0.0000000 0.0000000 0.0000000 -2.8328939 -0.0243210 0.0000000 0.0243210 -2.8328939 52 Br -2.8328939 -0.0243210 0.0000000 0.0243210 -2.8328939 0.0000000 0.0000000 0.0000000 -3.4540393 53 Br -3.6129136 -0.0000000 0.0000000 0.0000000 -3.6129136 0.0000000 0.0000000 0.0000000 -3.6129136 54 Br -3.6129136 -0.0000000 0.0000000 0.0000000 -3.6129136 0.0000000 0.0000000 0.0000000 -3.6129136 ---------------------------------------------------------------------------- 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: 162/162 Permutation basis: 13041/13041 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 584 Number of blocks in projector: 584 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: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 212 Use standard eigh solver. Tree of FC basis block matrices: - (584, 562), data: False |-- (212, 202), data: True |-- (372, 360), data: True ----- Solver_atoms: 1 -- 54 / 54 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.234 Solver_block: 200 / 320 - Time: 0.252 Solver_block: 300 / 320 - Time: 0.252 Solver_block: 320 / 320 - Time: 0.067 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.812 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 162/162 Permutation basis: 13041/13041 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 584 Number of blocks in projector: 584 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: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 212 Use standard eigh solver. Tree of FC basis block matrices: - (584, 562), data: False |-- (212, 202), data: True |-- (372, 360), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:27:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:27:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.392598630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.392598630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.392598630000000 Atomic positions (fractional): 1 P 0.31598348730651 0.31598348730651 0.31598348730651 30.974 2 P 0.18401651269349 0.81598348730651 0.18401651269349 30.974 3 P 0.18401651269349 0.18401651269349 0.81598348730651 30.974 4 P 0.81598348730651 0.18401651269349 0.18401651269349 30.974 5 P 0.68401651269349 0.68401651269349 0.31598348730651 30.974 6 P 0.31598348730651 0.68401651269349 0.68401651269349 30.974 7 P 0.68401651269349 0.31598348730651 0.68401651269349 30.974 8 P 0.81598348730651 0.81598348730651 0.81598348730651 30.974 9 Ge 0.49826955871153 0.61813686486691 0.80741892346261 72.640 10 Ge 0.00173044128848 0.30741892346261 0.88186313513309 72.640 11 Ge 0.00173044128848 0.69258107653739 0.11813686486692 72.640 12 Ge 0.69258107653739 0.88186313513309 0.99826955871153 72.640 13 Ge 0.30741892346261 0.88186313513309 0.00173044128848 72.640 14 Ge 0.11813686486692 0.00173044128848 0.69258107653739 72.640 15 Ge 0.88186313513309 0.99826955871153 0.69258107653739 72.640 16 Ge 0.80741892346261 0.49826955871153 0.61813686486691 72.640 17 Ge 0.61813686486691 0.80741892346261 0.49826955871153 72.640 18 Ge 0.38186313513309 0.19258107653739 0.49826955871153 72.640 19 Ge 0.80741892346261 0.50173044128847 0.38186313513309 72.640 20 Ge 0.38186313513309 0.80741892346261 0.50173044128847 72.640 21 Ge 0.19258107653739 0.50173044128847 0.61813686486691 72.640 22 Ge 0.19258107653739 0.49826955871153 0.38186313513309 72.640 23 Ge 0.61813686486691 0.19258107653739 0.50173044128847 72.640 24 Ge 0.49826955871153 0.38186313513309 0.19258107653739 72.640 25 Ge 0.50173044128847 0.61813686486691 0.19258107653739 72.640 26 Ge 0.50173044128847 0.38186313513309 0.80741892346261 72.640 27 Ge 0.88186313513309 0.00173044128848 0.30741892346261 72.640 28 Ge 0.11813686486692 0.99826955871153 0.30741892346261 72.640 29 Ge 0.69258107653739 0.11813686486692 0.00173044128848 72.640 30 Ge 0.30741892346261 0.11813686486692 0.99826955871153 72.640 31 Ge 0.99826955871153 0.69258107653739 0.88186313513309 72.640 32 Ge 0.99826955871153 0.30741892346261 0.11813686486692 72.640 33 Ge 0.68510301697306 0.68510301697306 0.68510301697306 72.640 34 Ge 0.81489698302694 0.18510301697306 0.81489698302694 72.640 35 Ge 0.81489698302694 0.81489698302694 0.18510301697306 72.640 36 Ge 0.18510301697306 0.81489698302694 0.81489698302694 72.640 37 Ge 0.31489698302693 0.31489698302693 0.68510301697306 72.640 38 Ge 0.68510301697306 0.31489698302693 0.31489698302693 72.640 39 Ge 0.31489698302693 0.68510301697306 0.31489698302693 72.640 40 Ge 0.18510301697306 0.18510301697306 0.18510301697306 72.640 41 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 42 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 44 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 45 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 46 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 47 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 48 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 49 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 50 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 52 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 53 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 54 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.392598630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.392598630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.392598630000000 Atomic positions (fractional): 1 P 0.31598348730651 0.31598348730651 0.31598348730651 30.974 > 1 2 P 0.18401651269349 0.81598348730651 0.18401651269349 30.974 > 2 3 P 0.18401651269349 0.18401651269349 0.81598348730651 30.974 > 3 4 P 0.81598348730651 0.18401651269349 0.18401651269349 30.974 > 4 5 P 0.68401651269349 0.68401651269349 0.31598348730651 30.974 > 5 6 P 0.31598348730651 0.68401651269349 0.68401651269349 30.974 > 6 7 P 0.68401651269349 0.31598348730651 0.68401651269349 30.974 > 7 8 P 0.81598348730651 0.81598348730651 0.81598348730651 30.974 > 8 9 Ge 0.49826955871153 0.61813686486691 0.80741892346261 72.640 > 9 10 Ge 0.00173044128848 0.30741892346261 0.88186313513309 72.640 > 10 11 Ge 0.00173044128848 0.69258107653739 0.11813686486692 72.640 > 11 12 Ge 0.69258107653739 0.88186313513309 0.99826955871153 72.640 > 12 13 Ge 0.30741892346261 0.88186313513309 0.00173044128848 72.640 > 13 14 Ge 0.11813686486692 0.00173044128848 0.69258107653739 72.640 > 14 15 Ge 0.88186313513309 0.99826955871153 0.69258107653739 72.640 > 15 16 Ge 0.80741892346261 0.49826955871153 0.61813686486691 72.640 > 16 17 Ge 0.61813686486691 0.80741892346261 0.49826955871153 72.640 > 17 18 Ge 0.38186313513309 0.19258107653739 0.49826955871153 72.640 > 18 19 Ge 0.80741892346261 0.50173044128847 0.38186313513309 72.640 > 19 20 Ge 0.38186313513309 0.80741892346261 0.50173044128847 72.640 > 20 21 Ge 0.19258107653739 0.50173044128847 0.61813686486691 72.640 > 21 22 Ge 0.19258107653739 0.49826955871153 0.38186313513309 72.640 > 22 23 Ge 0.61813686486691 0.19258107653739 0.50173044128847 72.640 > 23 24 Ge 0.49826955871153 0.38186313513309 0.19258107653739 72.640 > 24 25 Ge 0.50173044128847 0.61813686486691 0.19258107653739 72.640 > 25 26 Ge 0.50173044128847 0.38186313513309 0.80741892346261 72.640 > 26 27 Ge 0.88186313513309 0.00173044128848 0.30741892346261 72.640 > 27 28 Ge 0.11813686486692 0.99826955871153 0.30741892346261 72.640 > 28 29 Ge 0.69258107653739 0.11813686486692 0.00173044128848 72.640 > 29 30 Ge 0.30741892346261 0.11813686486692 0.99826955871153 72.640 > 30 31 Ge 0.99826955871153 0.69258107653739 0.88186313513309 72.640 > 31 32 Ge 0.99826955871153 0.30741892346261 0.11813686486692 72.640 > 32 33 Ge 0.68510301697306 0.68510301697306 0.68510301697306 72.640 > 33 34 Ge 0.81489698302694 0.18510301697306 0.81489698302694 72.640 > 34 35 Ge 0.81489698302694 0.81489698302694 0.18510301697306 72.640 > 35 36 Ge 0.18510301697306 0.81489698302694 0.81489698302694 72.640 > 36 37 Ge 0.31489698302693 0.31489698302693 0.68510301697306 72.640 > 37 38 Ge 0.68510301697306 0.31489698302693 0.31489698302693 72.640 > 38 39 Ge 0.31489698302693 0.68510301697306 0.31489698302693 72.640 > 39 40 Ge 0.18510301697306 0.18510301697306 0.18510301697306 72.640 > 40 41 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 41 42 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 42 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 43 44 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 44 45 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 45 46 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 46 47 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 47 48 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 48 49 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 49 50 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 50 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 51 52 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 52 53 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 53 54 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.3098518 0.0000000 0.0000000 0.0000000 16.3098518 0.0000000 0.0000000 0.0000000 16.3098518 -------------------------- Born effective charges -------------------------- 1 P -1.3570760 0.2576588 0.2585699 0.2585699 -1.3570760 0.2576588 0.2576588 0.2585699 -1.3570760 2 P -1.3570760 -0.2585699 0.2576588 -0.2576588 -1.3570760 -0.2585699 0.2585699 -0.2576588 -1.3570760 3 P -1.3570760 0.2585699 -0.2576588 0.2576588 -1.3570760 -0.2585699 -0.2585699 -0.2576588 -1.3570760 4 P -1.3570760 -0.2585699 -0.2576588 -0.2576588 -1.3570760 0.2585699 -0.2585699 0.2576588 -1.3570760 5 P -1.3570760 0.2576588 -0.2585699 0.2585699 -1.3570760 -0.2576588 -0.2576588 -0.2585699 -1.3570760 6 P -1.3570760 -0.2576588 -0.2585699 -0.2585699 -1.3570760 0.2576588 -0.2576588 0.2585699 -1.3570760 7 P -1.3570760 -0.2576588 0.2585699 -0.2585699 -1.3570760 -0.2576588 0.2576588 -0.2585699 -1.3570760 8 P -1.3570760 0.2585699 0.2576588 0.2576588 -1.3570760 0.2585699 0.2585699 0.2576588 -1.3570760 9 Ge 1.3987561 -0.1546474 0.1401296 0.0207211 0.7727873 -0.0957703 0.0418169 -0.2006053 1.2935968 10 Ge 1.3987561 -0.1401296 -0.1546474 -0.0418169 1.2935968 0.2006053 0.0207211 0.0957703 0.7727873 11 Ge 1.3987561 0.1401296 0.1546474 0.0418169 1.2935968 0.2006053 -0.0207211 0.0957703 0.7727873 12 Ge 1.2935968 -0.2006053 -0.0418169 -0.0957703 0.7727873 -0.0207211 -0.1401296 0.1546474 1.3987561 13 Ge 1.2935968 0.2006053 -0.0418169 0.0957703 0.7727873 0.0207211 -0.1401296 -0.1546474 1.3987561 14 Ge 0.7727873 -0.0207211 0.0957703 0.1546474 1.3987561 0.1401296 0.2006053 0.0418169 1.2935968 15 Ge 0.7727873 -0.0207211 -0.0957703 0.1546474 1.3987561 -0.1401296 -0.2006053 -0.0418169 1.2935968 16 Ge 1.2935968 0.0418169 -0.2006053 0.1401296 1.3987561 -0.1546474 -0.0957703 0.0207211 0.7727873 17 Ge 0.7727873 -0.0957703 0.0207211 -0.2006053 1.2935968 0.0418169 -0.1546474 0.1401296 1.3987561 18 Ge 0.7727873 -0.0957703 -0.0207211 -0.2006053 1.2935968 -0.0418169 0.1546474 -0.1401296 1.3987561 19 Ge 1.2935968 -0.0418169 0.2006053 -0.1401296 1.3987561 -0.1546474 0.0957703 0.0207211 0.7727873 20 Ge 0.7727873 0.0957703 0.0207211 0.2006053 1.2935968 -0.0418169 -0.1546474 -0.1401296 1.3987561 21 Ge 1.2935968 0.0418169 0.2006053 0.1401296 1.3987561 0.1546474 0.0957703 -0.0207211 0.7727873 22 Ge 1.2935968 -0.0418169 -0.2006053 -0.1401296 1.3987561 0.1546474 -0.0957703 -0.0207211 0.7727873 23 Ge 0.7727873 0.0957703 -0.0207211 0.2006053 1.2935968 0.0418169 0.1546474 0.1401296 1.3987561 24 Ge 1.3987561 0.1546474 -0.1401296 -0.0207211 0.7727873 -0.0957703 -0.0418169 -0.2006053 1.2935968 25 Ge 1.3987561 0.1546474 0.1401296 -0.0207211 0.7727873 0.0957703 0.0418169 0.2006053 1.2935968 26 Ge 1.3987561 -0.1546474 -0.1401296 0.0207211 0.7727873 0.0957703 -0.0418169 0.2006053 1.2935968 27 Ge 0.7727873 0.0207211 0.0957703 -0.1546474 1.3987561 -0.1401296 0.2006053 -0.0418169 1.2935968 28 Ge 0.7727873 0.0207211 -0.0957703 -0.1546474 1.3987561 0.1401296 -0.2006053 0.0418169 1.2935968 29 Ge 1.2935968 0.2006053 0.0418169 0.0957703 0.7727873 -0.0207211 0.1401296 0.1546474 1.3987561 30 Ge 1.2935968 -0.2006053 0.0418169 -0.0957703 0.7727873 0.0207211 0.1401296 -0.1546474 1.3987561 31 Ge 1.3987561 -0.1401296 0.1546474 -0.0418169 1.2935968 -0.2006053 -0.0207211 -0.0957703 0.7727873 32 Ge 1.3987561 0.1401296 -0.1546474 0.0418169 1.2935968 -0.2006053 0.0207211 -0.0957703 0.7727873 33 Ge 0.4224070 0.4246849 0.2942569 0.2942569 0.4224070 0.4246849 0.4246849 0.2942569 0.4224070 34 Ge 0.4224070 -0.2942569 0.4246849 -0.4246849 0.4224070 -0.2942569 0.2942569 -0.4246849 0.4224070 35 Ge 0.4224070 0.2942569 -0.4246849 0.4246849 0.4224070 -0.2942569 -0.2942569 -0.4246849 0.4224070 36 Ge 0.4224070 -0.2942569 -0.4246849 -0.4246849 0.4224070 0.2942569 -0.2942569 0.4246849 0.4224070 37 Ge 0.4224070 0.4246849 -0.2942569 0.2942569 0.4224070 -0.4246849 -0.4246849 -0.2942569 0.4224070 38 Ge 0.4224070 -0.4246849 -0.2942569 -0.2942569 0.4224070 0.4246849 -0.4246849 0.2942569 0.4224070 39 Ge 0.4224070 -0.4246849 0.2942569 -0.2942569 0.4224070 -0.4246849 0.4246849 -0.2942569 0.4224070 40 Ge 0.4224070 0.2942569 0.4246849 0.4246849 0.4224070 0.2942569 0.2942569 0.4246849 0.4224070 41 Ge 0.8574961 -0.0000000 0.0676521 0.0000000 0.8958641 0.0000000 -0.0676521 0.0000000 0.8574961 42 Ge 0.8574961 -0.0676521 0.0000000 0.0676521 0.8574961 0.0000000 0.0000000 0.0000000 0.8958641 43 Ge 0.8574961 0.0676521 0.0000000 -0.0676521 0.8574961 0.0000000 0.0000000 0.0000000 0.8958641 44 Ge 0.8958641 -0.0000000 0.0000000 0.0000000 0.8574961 0.0676521 0.0000000 -0.0676521 0.8574961 45 Ge 0.8958641 -0.0000000 0.0000000 0.0000000 0.8574961 -0.0676521 0.0000000 0.0676521 0.8574961 46 Ge 0.8574961 -0.0000000 -0.0676521 0.0000000 0.8958641 0.0000000 0.0676521 0.0000000 0.8574961 47 Br -2.8328939 0.0243210 0.0000000 -0.0243210 -2.8328939 0.0000000 0.0000000 0.0000000 -3.4540393 48 Br -2.8328939 -0.0000000 0.0243210 0.0000000 -3.4540393 0.0000000 -0.0243210 0.0000000 -2.8328939 49 Br -2.8328939 -0.0000000 -0.0243210 0.0000000 -3.4540393 0.0000000 0.0243210 0.0000000 -2.8328939 50 Br -3.4540393 -0.0000000 0.0000000 0.0000000 -2.8328939 0.0243210 0.0000000 -0.0243210 -2.8328939 51 Br -3.4540393 -0.0000000 0.0000000 0.0000000 -2.8328939 -0.0243210 0.0000000 0.0243210 -2.8328939 52 Br -2.8328939 -0.0243210 0.0000000 0.0243210 -2.8328939 0.0000000 0.0000000 0.0000000 -3.4540393 53 Br -3.6129136 -0.0000000 0.0000000 0.0000000 -3.6129136 0.0000000 0.0000000 0.0000000 -3.6129136 54 Br -3.6129136 -0.0000000 0.0000000 0.0000000 -3.6129136 0.0000000 0.0000000 0.0000000 -3.6129136 ---------------------------------------------------------------------------- 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] [ 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, 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 (zzy) 0.00000000 (zzy) 0.00000000 (zyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:27:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:27:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.392598630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.392598630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.392598630000000 Atomic positions (fractional): 1 P 0.31598348730651 0.31598348730651 0.31598348730651 30.974 2 P 0.18401651269349 0.81598348730651 0.18401651269349 30.974 3 P 0.18401651269349 0.18401651269349 0.81598348730651 30.974 4 P 0.81598348730651 0.18401651269349 0.18401651269349 30.974 5 P 0.68401651269349 0.68401651269349 0.31598348730651 30.974 6 P 0.31598348730651 0.68401651269349 0.68401651269349 30.974 7 P 0.68401651269349 0.31598348730651 0.68401651269349 30.974 8 P 0.81598348730651 0.81598348730651 0.81598348730651 30.974 9 Ge 0.49826955871153 0.61813686486691 0.80741892346261 72.640 10 Ge 0.00173044128848 0.30741892346261 0.88186313513309 72.640 11 Ge 0.00173044128848 0.69258107653739 0.11813686486692 72.640 12 Ge 0.69258107653739 0.88186313513309 0.99826955871153 72.640 13 Ge 0.30741892346261 0.88186313513309 0.00173044128848 72.640 14 Ge 0.11813686486692 0.00173044128848 0.69258107653739 72.640 15 Ge 0.88186313513309 0.99826955871153 0.69258107653739 72.640 16 Ge 0.80741892346261 0.49826955871153 0.61813686486691 72.640 17 Ge 0.61813686486691 0.80741892346261 0.49826955871153 72.640 18 Ge 0.38186313513309 0.19258107653739 0.49826955871153 72.640 19 Ge 0.80741892346261 0.50173044128847 0.38186313513309 72.640 20 Ge 0.38186313513309 0.80741892346261 0.50173044128847 72.640 21 Ge 0.19258107653739 0.50173044128847 0.61813686486691 72.640 22 Ge 0.19258107653739 0.49826955871153 0.38186313513309 72.640 23 Ge 0.61813686486691 0.19258107653739 0.50173044128847 72.640 24 Ge 0.49826955871153 0.38186313513309 0.19258107653739 72.640 25 Ge 0.50173044128847 0.61813686486691 0.19258107653739 72.640 26 Ge 0.50173044128847 0.38186313513309 0.80741892346261 72.640 27 Ge 0.88186313513309 0.00173044128848 0.30741892346261 72.640 28 Ge 0.11813686486692 0.99826955871153 0.30741892346261 72.640 29 Ge 0.69258107653739 0.11813686486692 0.00173044128848 72.640 30 Ge 0.30741892346261 0.11813686486692 0.99826955871153 72.640 31 Ge 0.99826955871153 0.69258107653739 0.88186313513309 72.640 32 Ge 0.99826955871153 0.30741892346261 0.11813686486692 72.640 33 Ge 0.68510301697306 0.68510301697306 0.68510301697306 72.640 34 Ge 0.81489698302694 0.18510301697306 0.81489698302694 72.640 35 Ge 0.81489698302694 0.81489698302694 0.18510301697306 72.640 36 Ge 0.18510301697306 0.81489698302694 0.81489698302694 72.640 37 Ge 0.31489698302693 0.31489698302693 0.68510301697306 72.640 38 Ge 0.68510301697306 0.31489698302693 0.31489698302693 72.640 39 Ge 0.31489698302693 0.68510301697306 0.31489698302693 72.640 40 Ge 0.18510301697306 0.18510301697306 0.18510301697306 72.640 41 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 42 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 44 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 45 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 46 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 47 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 48 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 49 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 50 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 52 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 53 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 54 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.392598630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.392598630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.392598630000000 Atomic positions (fractional): 1 P 0.31598348730651 0.31598348730651 0.31598348730651 30.974 > 1 2 P 0.18401651269349 0.81598348730651 0.18401651269349 30.974 > 2 3 P 0.18401651269349 0.18401651269349 0.81598348730651 30.974 > 3 4 P 0.81598348730651 0.18401651269349 0.18401651269349 30.974 > 4 5 P 0.68401651269349 0.68401651269349 0.31598348730651 30.974 > 5 6 P 0.31598348730651 0.68401651269349 0.68401651269349 30.974 > 6 7 P 0.68401651269349 0.31598348730651 0.68401651269349 30.974 > 7 8 P 0.81598348730651 0.81598348730651 0.81598348730651 30.974 > 8 9 Ge 0.49826955871153 0.61813686486691 0.80741892346261 72.640 > 9 10 Ge 0.00173044128848 0.30741892346261 0.88186313513309 72.640 > 10 11 Ge 0.00173044128848 0.69258107653739 0.11813686486692 72.640 > 11 12 Ge 0.69258107653739 0.88186313513309 0.99826955871153 72.640 > 12 13 Ge 0.30741892346261 0.88186313513309 0.00173044128848 72.640 > 13 14 Ge 0.11813686486692 0.00173044128848 0.69258107653739 72.640 > 14 15 Ge 0.88186313513309 0.99826955871153 0.69258107653739 72.640 > 15 16 Ge 0.80741892346261 0.49826955871153 0.61813686486691 72.640 > 16 17 Ge 0.61813686486691 0.80741892346261 0.49826955871153 72.640 > 17 18 Ge 0.38186313513309 0.19258107653739 0.49826955871153 72.640 > 18 19 Ge 0.80741892346261 0.50173044128847 0.38186313513309 72.640 > 19 20 Ge 0.38186313513309 0.80741892346261 0.50173044128847 72.640 > 20 21 Ge 0.19258107653739 0.50173044128847 0.61813686486691 72.640 > 21 22 Ge 0.19258107653739 0.49826955871153 0.38186313513309 72.640 > 22 23 Ge 0.61813686486691 0.19258107653739 0.50173044128847 72.640 > 23 24 Ge 0.49826955871153 0.38186313513309 0.19258107653739 72.640 > 24 25 Ge 0.50173044128847 0.61813686486691 0.19258107653739 72.640 > 25 26 Ge 0.50173044128847 0.38186313513309 0.80741892346261 72.640 > 26 27 Ge 0.88186313513309 0.00173044128848 0.30741892346261 72.640 > 27 28 Ge 0.11813686486692 0.99826955871153 0.30741892346261 72.640 > 28 29 Ge 0.69258107653739 0.11813686486692 0.00173044128848 72.640 > 29 30 Ge 0.30741892346261 0.11813686486692 0.99826955871153 72.640 > 30 31 Ge 0.99826955871153 0.69258107653739 0.88186313513309 72.640 > 31 32 Ge 0.99826955871153 0.30741892346261 0.11813686486692 72.640 > 32 33 Ge 0.68510301697306 0.68510301697306 0.68510301697306 72.640 > 33 34 Ge 0.81489698302694 0.18510301697306 0.81489698302694 72.640 > 34 35 Ge 0.81489698302694 0.81489698302694 0.18510301697306 72.640 > 35 36 Ge 0.18510301697306 0.81489698302694 0.81489698302694 72.640 > 36 37 Ge 0.31489698302693 0.31489698302693 0.68510301697306 72.640 > 37 38 Ge 0.68510301697306 0.31489698302693 0.31489698302693 72.640 > 38 39 Ge 0.31489698302693 0.68510301697306 0.31489698302693 72.640 > 39 40 Ge 0.18510301697306 0.18510301697306 0.18510301697306 72.640 > 40 41 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 41 42 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 42 43 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 43 44 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 44 45 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 45 46 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 46 47 Br 0.50000000000000 0.00000000000000 0.75000000000000 79.904 > 47 48 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 48 49 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 49 50 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 50 51 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 51 52 Br 0.50000000000000 0.00000000000000 0.25000000000000 79.904 > 52 53 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 53 54 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.3098518 0.0000000 0.0000000 0.0000000 16.3098518 0.0000000 0.0000000 0.0000000 16.3098518 -------------------------- Born effective charges -------------------------- 1 P -1.3570760 0.2576588 0.2585699 0.2585699 -1.3570760 0.2576588 0.2576588 0.2585699 -1.3570760 2 P -1.3570760 -0.2585699 0.2576588 -0.2576588 -1.3570760 -0.2585699 0.2585699 -0.2576588 -1.3570760 3 P -1.3570760 0.2585699 -0.2576588 0.2576588 -1.3570760 -0.2585699 -0.2585699 -0.2576588 -1.3570760 4 P -1.3570760 -0.2585699 -0.2576588 -0.2576588 -1.3570760 0.2585699 -0.2585699 0.2576588 -1.3570760 5 P -1.3570760 0.2576588 -0.2585699 0.2585699 -1.3570760 -0.2576588 -0.2576588 -0.2585699 -1.3570760 6 P -1.3570760 -0.2576588 -0.2585699 -0.2585699 -1.3570760 0.2576588 -0.2576588 0.2585699 -1.3570760 7 P -1.3570760 -0.2576588 0.2585699 -0.2585699 -1.3570760 -0.2576588 0.2576588 -0.2585699 -1.3570760 8 P -1.3570760 0.2585699 0.2576588 0.2576588 -1.3570760 0.2585699 0.2585699 0.2576588 -1.3570760 9 Ge 1.3987561 -0.1546474 0.1401296 0.0207211 0.7727873 -0.0957703 0.0418169 -0.2006053 1.2935968 10 Ge 1.3987561 -0.1401296 -0.1546474 -0.0418169 1.2935968 0.2006053 0.0207211 0.0957703 0.7727873 11 Ge 1.3987561 0.1401296 0.1546474 0.0418169 1.2935968 0.2006053 -0.0207211 0.0957703 0.7727873 12 Ge 1.2935968 -0.2006053 -0.0418169 -0.0957703 0.7727873 -0.0207211 -0.1401296 0.1546474 1.3987561 13 Ge 1.2935968 0.2006053 -0.0418169 0.0957703 0.7727873 0.0207211 -0.1401296 -0.1546474 1.3987561 14 Ge 0.7727873 -0.0207211 0.0957703 0.1546474 1.3987561 0.1401296 0.2006053 0.0418169 1.2935968 15 Ge 0.7727873 -0.0207211 -0.0957703 0.1546474 1.3987561 -0.1401296 -0.2006053 -0.0418169 1.2935968 16 Ge 1.2935968 0.0418169 -0.2006053 0.1401296 1.3987561 -0.1546474 -0.0957703 0.0207211 0.7727873 17 Ge 0.7727873 -0.0957703 0.0207211 -0.2006053 1.2935968 0.0418169 -0.1546474 0.1401296 1.3987561 18 Ge 0.7727873 -0.0957703 -0.0207211 -0.2006053 1.2935968 -0.0418169 0.1546474 -0.1401296 1.3987561 19 Ge 1.2935968 -0.0418169 0.2006053 -0.1401296 1.3987561 -0.1546474 0.0957703 0.0207211 0.7727873 20 Ge 0.7727873 0.0957703 0.0207211 0.2006053 1.2935968 -0.0418169 -0.1546474 -0.1401296 1.3987561 21 Ge 1.2935968 0.0418169 0.2006053 0.1401296 1.3987561 0.1546474 0.0957703 -0.0207211 0.7727873 22 Ge 1.2935968 -0.0418169 -0.2006053 -0.1401296 1.3987561 0.1546474 -0.0957703 -0.0207211 0.7727873 23 Ge 0.7727873 0.0957703 -0.0207211 0.2006053 1.2935968 0.0418169 0.1546474 0.1401296 1.3987561 24 Ge 1.3987561 0.1546474 -0.1401296 -0.0207211 0.7727873 -0.0957703 -0.0418169 -0.2006053 1.2935968 25 Ge 1.3987561 0.1546474 0.1401296 -0.0207211 0.7727873 0.0957703 0.0418169 0.2006053 1.2935968 26 Ge 1.3987561 -0.1546474 -0.1401296 0.0207211 0.7727873 0.0957703 -0.0418169 0.2006053 1.2935968 27 Ge 0.7727873 0.0207211 0.0957703 -0.1546474 1.3987561 -0.1401296 0.2006053 -0.0418169 1.2935968 28 Ge 0.7727873 0.0207211 -0.0957703 -0.1546474 1.3987561 0.1401296 -0.2006053 0.0418169 1.2935968 29 Ge 1.2935968 0.2006053 0.0418169 0.0957703 0.7727873 -0.0207211 0.1401296 0.1546474 1.3987561 30 Ge 1.2935968 -0.2006053 0.0418169 -0.0957703 0.7727873 0.0207211 0.1401296 -0.1546474 1.3987561 31 Ge 1.3987561 -0.1401296 0.1546474 -0.0418169 1.2935968 -0.2006053 -0.0207211 -0.0957703 0.7727873 32 Ge 1.3987561 0.1401296 -0.1546474 0.0418169 1.2935968 -0.2006053 0.0207211 -0.0957703 0.7727873 33 Ge 0.4224070 0.4246849 0.2942569 0.2942569 0.4224070 0.4246849 0.4246849 0.2942569 0.4224070 34 Ge 0.4224070 -0.2942569 0.4246849 -0.4246849 0.4224070 -0.2942569 0.2942569 -0.4246849 0.4224070 35 Ge 0.4224070 0.2942569 -0.4246849 0.4246849 0.4224070 -0.2942569 -0.2942569 -0.4246849 0.4224070 36 Ge 0.4224070 -0.2942569 -0.4246849 -0.4246849 0.4224070 0.2942569 -0.2942569 0.4246849 0.4224070 37 Ge 0.4224070 0.4246849 -0.2942569 0.2942569 0.4224070 -0.4246849 -0.4246849 -0.2942569 0.4224070 38 Ge 0.4224070 -0.4246849 -0.2942569 -0.2942569 0.4224070 0.4246849 -0.4246849 0.2942569 0.4224070 39 Ge 0.4224070 -0.4246849 0.2942569 -0.2942569 0.4224070 -0.4246849 0.4246849 -0.2942569 0.4224070 40 Ge 0.4224070 0.2942569 0.4246849 0.4246849 0.4224070 0.2942569 0.2942569 0.4246849 0.4224070 41 Ge 0.8574961 -0.0000000 0.0676521 0.0000000 0.8958641 0.0000000 -0.0676521 0.0000000 0.8574961 42 Ge 0.8574961 -0.0676521 0.0000000 0.0676521 0.8574961 0.0000000 0.0000000 0.0000000 0.8958641 43 Ge 0.8574961 0.0676521 0.0000000 -0.0676521 0.8574961 0.0000000 0.0000000 0.0000000 0.8958641 44 Ge 0.8958641 -0.0000000 0.0000000 0.0000000 0.8574961 0.0676521 0.0000000 -0.0676521 0.8574961 45 Ge 0.8958641 -0.0000000 0.0000000 0.0000000 0.8574961 -0.0676521 0.0000000 0.0676521 0.8574961 46 Ge 0.8574961 -0.0000000 -0.0676521 0.0000000 0.8958641 0.0000000 0.0676521 0.0000000 0.8574961 47 Br -2.8328939 0.0243210 0.0000000 -0.0243210 -2.8328939 0.0000000 0.0000000 0.0000000 -3.4540393 48 Br -2.8328939 -0.0000000 0.0243210 0.0000000 -3.4540393 0.0000000 -0.0243210 0.0000000 -2.8328939 49 Br -2.8328939 -0.0000000 -0.0243210 0.0000000 -3.4540393 0.0000000 0.0243210 0.0000000 -2.8328939 50 Br -3.4540393 -0.0000000 0.0000000 0.0000000 -2.8328939 0.0243210 0.0000000 -0.0243210 -2.8328939 51 Br -3.4540393 -0.0000000 0.0000000 0.0000000 -2.8328939 -0.0243210 0.0000000 0.0243210 -2.8328939 52 Br -2.8328939 -0.0243210 0.0000000 0.0243210 -2.8328939 0.0000000 0.0000000 0.0000000 -3.4540393 53 Br -3.6129136 -0.0000000 0.0000000 0.0000000 -3.6129136 0.0000000 0.0000000 0.0000000 -3.6129136 54 Br -3.6129136 -0.0000000 0.0000000 0.0000000 -3.6129136 0.0000000 0.0000000 0.0000000 -3.6129136 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzy) 0.00000000 (zzy) 0.00000000 (zyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] 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: 0.40, Number of G-points: 305, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 -0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 -0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 -0.000 0.000) 0.000 1.624 ( 0.000 -0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 -0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.134 ( -0.000 -0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 -0.000 0.000) 0.000 2.139 ( -0.000 -0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 -0.000 0.000) 0.000 2.295 ( -0.000 -0.000 0.000) 0.000 2.295 ( 0.000 -0.000 0.000) 0.000 2.295 ( -0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.344 ( -0.000 -0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.377 ( -0.000 -0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 -0.000 0.000) 0.000 2.584 ( 0.000 -0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 -0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 -0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 -0.000 0.000) 0.000 2.741 ( 0.000 -0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.761 ( -0.000 -0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 -0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 -0.000 0.000) 0.000 2.869 ( 0.000 -0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.890 ( -0.000 -0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.930 ( -0.000 -0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 -0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 -0.000 0.000) 0.000 3.174 ( -0.000 -0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 -0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.578 ( -0.000 -0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.819 ( -0.000 0.000 0.000) 0.000 5.882 ( -0.000 0.000 0.000) 0.000 5.882 ( 0.000 0.000 0.000) 0.000 5.882 ( 0.000 0.000 0.000) 0.000 6.111 ( -0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.204 ( -0.000 -0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.541 ( 0.000 0.000 0.000) 0.000 6.541 ( 0.000 0.000 0.000) 0.000 6.541 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 6.964 ( -0.000 -0.000 0.000) 0.000 6.964 ( -0.000 0.000 0.000) 0.000 6.995 ( 0.000 -0.000 0.000) 0.000 6.995 ( 0.000 -0.000 0.000) 0.000 6.995 ( -0.000 -0.000 0.000) 0.000 7.075 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.720 ( -0.000 -0.000 0.000) 0.000 7.720 ( 0.000 0.000 0.000) 0.000 7.720 ( 0.000 0.000 0.000) 0.000 7.954 ( -0.000 -0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 7.954 ( -0.000 -0.000 0.000) 0.000 7.959 ( -0.000 0.000 0.000) 0.000 7.959 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 -0.000 0.000) 0.000 8.167 ( 0.000 0.000 0.000) 0.000 8.356 ( 0.000 0.000 0.000) 0.000 8.356 ( 0.000 -0.000 0.000) 0.000 8.356 ( 0.000 0.000 0.000) 0.000 8.597 ( 0.000 -0.000 0.000) 0.000 8.597 ( 0.000 -0.000 0.000) 0.000 8.635 ( -0.000 0.000 0.000) 0.000 8.635 ( 0.000 0.000 0.000) 0.000 8.635 ( 0.000 0.000 0.000) 0.000 8.670 ( 0.000 0.000 0.000) 0.000 8.670 ( 0.000 0.000 0.000) 0.000 8.702 ( 0.000 -0.000 0.000) 0.000 8.702 ( 0.000 0.000 0.000) 0.000 8.702 ( 0.000 0.000 0.000) 0.000 8.740 ( 0.000 0.000 0.000) 0.000 8.740 ( -0.000 -0.000 0.000) 0.000 8.740 ( 0.000 0.000 0.000) 0.000 8.991 ( 0.000 -0.000 0.000) 0.000 9.003 ( 0.000 -0.000 0.000) 0.000 9.003 ( 0.000 0.000 0.000) 0.000 9.003 ( 0.000 -0.000 0.000) 0.000 9.037 ( 0.000 -0.000 0.000) 0.000 9.037 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 -0.000 0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 10.507 ( 0.000 -0.000 0.000) 0.000 10.507 ( -0.000 -0.000 0.000) 0.000 10.507 ( 0.000 -0.000 0.000) 0.000 10.544 ( -0.000 -0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 10.598 ( 0.000 0.000 0.000) 0.000 10.598 ( 0.000 0.000 0.000) 0.000 10.598 ( -0.000 0.000 0.000) 0.000 10.609 ( 0.000 -0.000 0.000) 0.000 10.609 ( 0.000 -0.000 0.000) 0.000 10.609 ( 0.000 0.000 0.000) 0.000 10.662 ( 0.000 0.000 0.000) 0.000 10.662 ( 0.000 -0.000 0.000) 0.000 10.662 ( 0.000 0.000 0.000) 0.000 10.711 ( 0.000 0.000 0.000) 0.000 10.711 ( 0.000 0.000 0.000) 0.000 10.815 ( 0.000 0.000 0.000) 0.000 10.839 ( 0.000 0.000 0.000) 0.000 10.839 ( 0.000 0.000 0.000) 0.000 10.839 ( -0.000 0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 -0.000 0.000) 0.000 10.908 ( 0.000 -0.000 0.000) 0.000 11.012 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.20 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 27.355 0.000 0.000) 27.355 0.539 ( 27.355 0.000 0.000) 27.355 0.920 ( 45.115 0.000 0.000) 45.115 1.544 ( 0.159 0.000 0.000) 0.159 1.547 ( 0.029 0.000 0.000) 0.029 1.547 ( 0.029 0.000 0.000) 0.029 1.553 ( -0.012 0.000 0.000) 0.012 1.554 ( 0.061 0.000 0.000) 0.061 1.554 ( 0.004 0.000 0.000) 0.004 1.601 ( -1.811 0.000 0.000) 1.811 1.601 ( -1.811 0.000 0.000) 1.811 1.612 ( -0.584 0.000 0.000) 0.584 1.612 ( -0.584 0.000 0.000) 0.584 1.633 ( 0.898 0.000 0.000) 0.898 1.789 ( 1.611 0.000 0.000) 1.611 1.850 ( -6.636 0.000 0.000) 6.636 1.850 ( -6.636 0.000 0.000) 6.636 1.930 ( 0.724 0.000 0.000) 0.724 2.093 ( -2.442 0.000 0.000) 2.442 2.115 ( -0.462 0.000 0.000) 0.462 2.115 ( -0.462 0.000 0.000) 0.462 2.159 ( 0.182 0.000 0.000) 0.182 2.161 ( 2.482 0.000 0.000) 2.482 2.241 ( -4.117 0.000 0.000) 4.117 2.265 ( -0.681 0.000 0.000) 0.681 2.265 ( -0.681 0.000 0.000) 0.681 2.266 ( -3.161 0.000 0.000) 3.161 2.304 ( -0.021 0.000 0.000) 0.021 2.304 ( -0.021 0.000 0.000) 0.021 2.340 ( -0.005 0.000 0.000) 0.005 2.340 ( -0.005 0.000 0.000) 0.005 2.359 ( -0.639 0.000 0.000) 0.639 2.374 ( -0.436 0.000 0.000) 0.436 2.376 ( -0.346 0.000 0.000) 0.346 2.473 ( 0.323 0.000 0.000) 0.323 2.473 ( 0.323 0.000 0.000) 0.323 2.485 ( 2.195 0.000 0.000) 2.195 2.524 ( 1.019 0.000 0.000) 1.019 2.599 ( 1.677 0.000 0.000) 1.677 2.626 ( -2.888 0.000 0.000) 2.888 2.648 ( -0.481 0.000 0.000) 0.481 2.648 ( -0.481 0.000 0.000) 0.481 2.675 ( 0.033 0.000 0.000) 0.033 2.678 ( 0.456 0.000 0.000) 0.456 2.678 ( 0.456 0.000 0.000) 0.456 2.742 ( 0.608 0.000 0.000) 0.608 2.756 ( 0.547 0.000 0.000) 0.547 2.756 ( 0.547 0.000 0.000) 0.547 2.778 ( 1.221 0.000 0.000) 1.221 2.783 ( 1.461 0.000 0.000) 1.461 2.810 ( -1.215 0.000 0.000) 1.215 2.810 ( -1.215 0.000 0.000) 1.215 2.832 ( -0.356 0.000 0.000) 0.356 2.832 ( -0.356 0.000 0.000) 0.356 2.835 ( 0.344 0.000 0.000) 0.344 2.845 ( 0.051 0.000 0.000) 0.051 2.855 ( 0.784 0.000 0.000) 0.784 2.870 ( 0.175 0.000 0.000) 0.175 2.872 ( -0.002 0.000 0.000) 0.002 2.886 ( -0.409 0.000 0.000) 0.409 2.909 ( 1.252 0.000 0.000) 1.252 2.909 ( 1.252 0.000 0.000) 1.252 2.937 ( -2.608 0.000 0.000) 2.608 2.948 ( 1.456 0.000 0.000) 1.456 2.948 ( 1.456 0.000 0.000) 1.456 3.145 ( 0.535 0.000 0.000) 0.535 3.145 ( 0.535 0.000 0.000) 0.535 3.154 ( -2.768 0.000 0.000) 2.768 3.176 ( 0.077 0.000 0.000) 0.077 3.176 ( 0.077 0.000 0.000) 0.077 3.327 ( 0.119 0.000 0.000) 0.119 3.951 ( -31.476 0.000 0.000) 31.476 4.504 ( 5.775 0.000 0.000) 5.775 4.595 ( 3.620 0.000 0.000) 3.620 4.616 ( 3.939 0.000 0.000) 3.939 4.616 ( 3.939 0.000 0.000) 3.939 4.989 ( 16.247 0.000 0.000) 16.247 5.224 ( -12.321 0.000 0.000) 12.321 5.224 ( -12.321 0.000 0.000) 12.321 5.349 ( -2.997 0.000 0.000) 2.997 5.756 ( -2.157 0.000 0.000) 2.157 5.763 ( -3.682 0.000 0.000) 3.682 5.911 ( -1.314 0.000 0.000) 1.314 5.975 ( 6.325 0.000 0.000) 6.325 5.975 ( 6.325 0.000 0.000) 6.325 6.033 ( -6.477 0.000 0.000) 6.477 6.184 ( 6.910 0.000 0.000) 6.910 6.211 ( 1.317 0.000 0.000) 1.317 6.211 ( 1.317 0.000 0.000) 1.317 6.334 ( 10.575 0.000 0.000) 10.575 6.548 ( 0.434 0.000 0.000) 0.434 6.548 ( 0.434 0.000 0.000) 0.434 6.557 ( 1.234 0.000 0.000) 1.234 6.950 ( -1.114 0.000 0.000) 1.114 6.950 ( -1.114 0.000 0.000) 1.114 6.954 ( -3.679 0.000 0.000) 3.679 6.959 ( -0.144 0.000 0.000) 0.144 6.997 ( 0.092 0.000 0.000) 0.092 6.997 ( 0.092 0.000 0.000) 0.092 7.087 ( 0.139 0.000 0.000) 0.139 7.228 ( 1.782 0.000 0.000) 1.782 7.576 ( -11.422 0.000 0.000) 11.422 7.733 ( 1.261 0.000 0.000) 1.261 7.733 ( 1.261 0.000 0.000) 1.261 7.922 ( -2.374 0.000 0.000) 2.374 7.922 ( -2.374 0.000 0.000) 2.374 7.931 ( -0.758 0.000 0.000) 0.758 7.966 ( -0.815 0.000 0.000) 0.815 7.997 ( 2.223 0.000 0.000) 2.223 8.025 ( 1.095 0.000 0.000) 1.095 8.048 ( 2.077 0.000 0.000) 2.077 8.048 ( 2.077 0.000 0.000) 2.077 8.248 ( 6.108 0.000 0.000) 6.108 8.346 ( -0.878 0.000 0.000) 0.878 8.346 ( -0.878 0.000 0.000) 0.878 8.359 ( 0.278 0.000 0.000) 0.278 8.586 ( -0.563 0.000 0.000) 0.563 8.597 ( 0.062 0.000 0.000) 0.062 8.635 ( 0.002 0.000 0.000) 0.002 8.635 ( 0.002 0.000 0.000) 0.002 8.649 ( -1.357 0.000 0.000) 1.357 8.652 ( -1.502 0.000 0.000) 1.502 8.679 ( 2.543 0.000 0.000) 2.543 8.692 ( -0.680 0.000 0.000) 0.680 8.692 ( -0.680 0.000 0.000) 0.680 8.713 ( 0.783 0.000 0.000) 0.783 8.753 ( 0.935 0.000 0.000) 0.935 8.753 ( 0.935 0.000 0.000) 0.935 8.760 ( 1.455 0.000 0.000) 1.455 8.977 ( -1.969 0.000 0.000) 1.969 9.003 ( -0.026 0.000 0.000) 0.026 9.005 ( 0.194 0.000 0.000) 0.194 9.005 ( 0.194 0.000 0.000) 0.194 9.021 ( -1.151 0.000 0.000) 1.151 9.040 ( 0.219 0.000 0.000) 0.219 9.040 ( -0.433 0.000 0.000) 0.433 9.040 ( -0.433 0.000 0.000) 0.433 9.045 ( 0.059 0.000 0.000) 0.059 10.514 ( 0.744 0.000 0.000) 0.744 10.514 ( 0.744 0.000 0.000) 0.744 10.547 ( 0.287 0.000 0.000) 0.287 10.551 ( 0.646 0.000 0.000) 0.646 10.572 ( -0.178 0.000 0.000) 0.178 10.584 ( -1.028 0.000 0.000) 1.028 10.584 ( -1.028 0.000 0.000) 1.028 10.607 ( -0.287 0.000 0.000) 0.287 10.608 ( 1.062 0.000 0.000) 1.062 10.620 ( 0.728 0.000 0.000) 0.728 10.620 ( 0.728 0.000 0.000) 0.728 10.658 ( -0.430 0.000 0.000) 0.430 10.658 ( -0.430 0.000 0.000) 0.430 10.661 ( -0.026 0.000 0.000) 0.026 10.701 ( -1.025 0.000 0.000) 1.025 10.704 ( -0.676 0.000 0.000) 0.676 10.818 ( 0.305 0.000 0.000) 0.305 10.845 ( 0.637 0.000 0.000) 0.637 10.845 ( 0.637 0.000 0.000) 0.637 10.852 ( -0.476 0.000 0.000) 0.476 10.901 ( -0.678 0.000 0.000) 0.678 10.901 ( -0.678 0.000 0.000) 0.678 10.918 ( 1.037 0.000 0.000) 1.037 11.002 ( -0.976 0.000 0.000) 0.976 ======================= Grid point 2 (3/10) ======================= q-point: ( 0.40 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 24.157 0.000 0.000) 24.157 1.039 ( 24.157 0.000 0.000) 24.157 1.435 ( -15.204 0.000 0.000) 15.204 1.435 ( -15.204 0.000 0.000) 15.204 1.547 ( 0.887 0.000 0.000) 0.887 1.548 ( -0.138 0.000 0.000) 0.138 1.548 ( -0.138 0.000 0.000) 0.138 1.551 ( -0.154 0.000 0.000) 0.154 1.571 ( 13.967 0.000 0.000) 13.967 1.580 ( 0.591 0.000 0.000) 0.591 1.580 ( 0.591 0.000 0.000) 0.591 1.600 ( -0.737 0.000 0.000) 0.737 1.600 ( -0.737 0.000 0.000) 0.737 1.649 ( 0.203 0.000 0.000) 0.203 1.716 ( -3.560 0.000 0.000) 3.560 1.716 ( -3.560 0.000 0.000) 3.560 1.922 ( 13.509 0.000 0.000) 13.509 1.978 ( 7.069 0.000 0.000) 7.069 2.035 ( -3.969 0.000 0.000) 3.969 2.137 ( 1.324 0.000 0.000) 1.324 2.137 ( 1.324 0.000 0.000) 1.324 2.148 ( -0.053 0.000 0.000) 0.053 2.169 ( -4.457 0.000 0.000) 4.457 2.180 ( -2.400 0.000 0.000) 2.400 2.247 ( 3.895 0.000 0.000) 3.895 2.267 ( 0.471 0.000 0.000) 0.471 2.267 ( 0.471 0.000 0.000) 0.471 2.297 ( -0.489 0.000 0.000) 0.489 2.297 ( -0.489 0.000 0.000) 0.489 2.344 ( -3.487 0.000 0.000) 3.487 2.354 ( 0.151 0.000 0.000) 0.151 2.362 ( -0.605 0.000 0.000) 0.605 2.364 ( 2.778 0.000 0.000) 2.778 2.364 ( 2.778 0.000 0.000) 2.778 2.437 ( -3.538 0.000 0.000) 3.538 2.437 ( -3.538 0.000 0.000) 3.538 2.518 ( 1.560 0.000 0.000) 1.560 2.552 ( -0.922 0.000 0.000) 0.922 2.602 ( 5.294 0.000 0.000) 5.294 2.641 ( 2.009 0.000 0.000) 2.009 2.645 ( 0.053 0.000 0.000) 0.053 2.645 ( 0.053 0.000 0.000) 0.053 2.674 ( 0.028 0.000 0.000) 0.028 2.689 ( 0.468 0.000 0.000) 0.468 2.689 ( 0.468 0.000 0.000) 0.468 2.745 ( -0.824 0.000 0.000) 0.824 2.745 ( -0.824 0.000 0.000) 0.824 2.768 ( 1.549 0.000 0.000) 1.549 2.797 ( 0.472 0.000 0.000) 0.472 2.802 ( -0.021 0.000 0.000) 0.021 2.813 ( 0.691 0.000 0.000) 0.691 2.813 ( 0.691 0.000 0.000) 0.691 2.825 ( -0.304 0.000 0.000) 0.304 2.825 ( -0.304 0.000 0.000) 0.304 2.842 ( -1.200 0.000 0.000) 1.200 2.847 ( -1.868 0.000 0.000) 1.868 2.853 ( -1.014 0.000 0.000) 1.014 2.858 ( 0.069 0.000 0.000) 0.069 2.873 ( -0.923 0.000 0.000) 0.923 2.878 ( -1.731 0.000 0.000) 1.731 2.889 ( 0.895 0.000 0.000) 0.895 2.927 ( 0.537 0.000 0.000) 0.537 2.927 ( 0.537 0.000 0.000) 0.537 2.970 ( 0.667 0.000 0.000) 0.667 2.970 ( 0.667 0.000 0.000) 0.667 2.997 ( -13.770 0.000 0.000) 13.770 3.158 ( 0.719 0.000 0.000) 0.719 3.158 ( 0.719 0.000 0.000) 0.719 3.174 ( -0.330 0.000 0.000) 0.330 3.174 ( -0.330 0.000 0.000) 0.330 3.340 ( 1.658 0.000 0.000) 1.658 3.456 ( -14.534 0.000 0.000) 14.534 4.623 ( 5.186 0.000 0.000) 5.186 4.659 ( 1.694 0.000 0.000) 1.694 4.725 ( 6.664 0.000 0.000) 6.664 4.725 ( 6.664 0.000 0.000) 6.664 4.987 ( -10.494 0.000 0.000) 10.494 4.987 ( -10.494 0.000 0.000) 10.494 5.186 ( 5.184 0.000 0.000) 5.184 5.268 ( -4.573 0.000 0.000) 4.573 5.749 ( 2.804 0.000 0.000) 2.804 5.778 ( 4.105 0.000 0.000) 4.105 5.839 ( -5.135 0.000 0.000) 5.135 5.895 ( -7.200 0.000 0.000) 7.200 6.046 ( 1.160 0.000 0.000) 1.160 6.046 ( 1.160 0.000 0.000) 1.160 6.261 ( 2.667 0.000 0.000) 2.667 6.261 ( 2.667 0.000 0.000) 2.667 6.338 ( 7.929 0.000 0.000) 7.929 6.451 ( -2.160 0.000 0.000) 2.160 6.550 ( -0.167 0.000 0.000) 0.167 6.550 ( -0.167 0.000 0.000) 0.167 6.657 ( 11.145 0.000 0.000) 11.145 6.854 ( -7.443 0.000 0.000) 7.443 6.931 ( -0.614 0.000 0.000) 0.614 6.931 ( -0.614 0.000 0.000) 0.614 6.978 ( 2.533 0.000 0.000) 2.533 6.997 ( -0.048 0.000 0.000) 0.048 6.997 ( -0.048 0.000 0.000) 0.048 7.051 ( -3.975 0.000 0.000) 3.975 7.276 ( 3.255 0.000 0.000) 3.255 7.375 ( -7.937 0.000 0.000) 7.937 7.760 ( 1.190 0.000 0.000) 1.190 7.760 ( 1.190 0.000 0.000) 1.190 7.881 ( -1.546 0.000 0.000) 1.546 7.881 ( -1.546 0.000 0.000) 1.546 7.927 ( 0.343 0.000 0.000) 0.343 7.942 ( -1.183 0.000 0.000) 1.183 8.033 ( 1.271 0.000 0.000) 1.271 8.042 ( 0.324 0.000 0.000) 0.324 8.081 ( 1.038 0.000 0.000) 1.038 8.081 ( 1.038 0.000 0.000) 1.038 8.329 ( -0.628 0.000 0.000) 0.628 8.329 ( -0.628 0.000 0.000) 0.628 8.340 ( 2.865 0.000 0.000) 2.865 8.363 ( -0.058 0.000 0.000) 0.058 8.588 ( 0.859 0.000 0.000) 0.859 8.601 ( 0.284 0.000 0.000) 0.284 8.620 ( -1.621 0.000 0.000) 1.621 8.621 ( -1.209 0.000 0.000) 1.209 8.634 ( -0.007 0.000 0.000) 0.007 8.634 ( -0.007 0.000 0.000) 0.007 8.683 ( -0.269 0.000 0.000) 0.269 8.683 ( -0.269 0.000 0.000) 0.269 8.721 ( 1.110 0.000 0.000) 1.110 8.725 ( 0.395 0.000 0.000) 0.395 8.767 ( 0.444 0.000 0.000) 0.444 8.767 ( 0.444 0.000 0.000) 0.444 8.813 ( 4.322 0.000 0.000) 4.322 8.907 ( -4.828 0.000 0.000) 4.828 9.003 ( 0.116 0.000 0.000) 0.116 9.008 ( -0.344 0.000 0.000) 0.344 9.010 ( 0.228 0.000 0.000) 0.228 9.010 ( 0.228 0.000 0.000) 0.228 9.031 ( -0.384 0.000 0.000) 0.384 9.031 ( -0.384 0.000 0.000) 0.384 9.044 ( 0.172 0.000 0.000) 0.172 9.046 ( -0.028 0.000 0.000) 0.028 10.533 ( 1.087 0.000 0.000) 1.087 10.533 ( 1.087 0.000 0.000) 1.087 10.554 ( 0.424 0.000 0.000) 0.424 10.561 ( -0.080 0.000 0.000) 0.080 10.562 ( -1.146 0.000 0.000) 1.146 10.562 ( -1.146 0.000 0.000) 1.146 10.574 ( 0.834 0.000 0.000) 0.834 10.594 ( -0.996 0.000 0.000) 0.996 10.634 ( 0.709 0.000 0.000) 0.709 10.634 ( 0.709 0.000 0.000) 0.709 10.636 ( 1.652 0.000 0.000) 1.652 10.647 ( -0.642 0.000 0.000) 0.642 10.647 ( -0.642 0.000 0.000) 0.642 10.662 ( -0.372 0.000 0.000) 0.372 10.679 ( -0.653 0.000 0.000) 0.653 10.688 ( -0.926 0.000 0.000) 0.926 10.827 ( 0.606 0.000 0.000) 0.606 10.840 ( -0.706 0.000 0.000) 0.706 10.862 ( 1.054 0.000 0.000) 1.054 10.862 ( 1.054 0.000 0.000) 1.054 10.884 ( -1.079 0.000 0.000) 1.079 10.884 ( -1.079 0.000 0.000) 1.079 10.945 ( 1.620 0.000 0.000) 1.620 10.977 ( -1.590 0.000 0.000) 1.590 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.20 0.20 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 17.612 17.612 0.000) 24.908 0.749 ( 18.384 18.384 0.000) 25.999 1.277 ( 27.671 27.671 0.000) 39.132 1.544 ( -0.186 -0.186 0.000) 0.263 1.547 ( -0.779 -0.779 0.000) 1.101 1.549 ( -0.342 -0.342 0.000) 0.483 1.549 ( -0.150 -0.150 0.000) 0.212 1.554 ( 0.296 0.296 0.000) 0.419 1.555 ( 0.128 0.128 0.000) 0.181 1.594 ( -1.049 -1.049 0.000) 1.483 1.599 ( -0.106 -0.106 0.000) 0.150 1.605 ( -0.526 -0.526 0.000) 0.744 1.610 ( -0.074 -0.074 0.000) 0.105 1.642 ( 0.802 0.802 0.000) 1.134 1.793 ( 2.099 2.099 0.000) 2.969 1.857 ( -3.082 -3.082 0.000) 4.358 1.869 ( -1.351 -1.351 0.000) 1.911 1.921 ( 1.708 1.708 0.000) 2.416 1.973 ( -8.536 -8.536 0.000) 12.071 2.074 ( -2.128 -2.128 0.000) 3.009 2.098 ( -1.891 -1.891 0.000) 2.675 2.162 ( 1.172 1.172 0.000) 1.657 2.170 ( 0.983 0.983 0.000) 1.390 2.198 ( -2.284 -2.284 0.000) 3.230 2.229 ( -2.263 -2.263 0.000) 3.201 2.238 ( -1.169 -1.169 0.000) 1.654 2.284 ( -0.305 -0.305 0.000) 0.431 2.300 ( -0.437 -0.437 0.000) 0.618 2.328 ( -0.348 -0.348 0.000) 0.492 2.345 ( 0.152 0.152 0.000) 0.216 2.355 ( 0.996 0.996 0.000) 1.408 2.364 ( 0.070 0.070 0.000) 0.099 2.379 ( 0.633 0.633 0.000) 0.896 2.385 ( 0.656 0.656 0.000) 0.927 2.478 ( 0.173 0.173 0.000) 0.245 2.478 ( -0.866 -0.866 0.000) 1.225 2.499 ( 0.840 0.840 0.000) 1.187 2.515 ( 1.783 1.783 0.000) 2.521 2.611 ( 1.335 1.335 0.000) 1.888 2.613 ( -1.309 -1.309 0.000) 1.852 2.639 ( -0.550 -0.550 0.000) 0.778 2.658 ( -0.163 -0.163 0.000) 0.230 2.659 ( 0.401 0.401 0.000) 0.567 2.666 ( -0.609 -0.609 0.000) 0.861 2.696 ( 0.750 0.750 0.000) 1.060 2.746 ( -0.421 -0.421 0.000) 0.595 2.757 ( -0.165 -0.165 0.000) 0.233 2.769 ( 0.974 0.974 0.000) 1.377 2.787 ( 0.648 0.648 0.000) 0.917 2.793 ( 1.131 1.131 0.000) 1.600 2.812 ( -0.154 -0.154 0.000) 0.218 2.814 ( -0.332 -0.332 0.000) 0.470 2.821 ( 0.403 0.403 0.000) 0.570 2.825 ( -0.643 -0.643 0.000) 0.910 2.833 ( 0.016 0.016 0.000) 0.023 2.842 ( 0.345 0.345 0.000) 0.488 2.863 ( 0.235 0.235 0.000) 0.333 2.865 ( -0.252 -0.252 0.000) 0.357 2.874 ( 0.535 0.535 0.000) 0.757 2.896 ( 0.066 0.066 0.000) 0.093 2.903 ( -0.272 -0.272 0.000) 0.384 2.925 ( 1.051 1.051 0.000) 1.486 2.926 ( -1.371 -1.371 0.000) 1.939 2.948 ( 0.731 0.731 0.000) 1.033 2.959 ( 0.799 0.799 0.000) 1.130 3.146 ( -0.159 -0.159 0.000) 0.226 3.150 ( 0.392 0.392 0.000) 0.555 3.163 ( -0.309 -0.309 0.000) 0.437 3.167 ( -0.077 -0.077 0.000) 0.109 3.178 ( 0.117 0.117 0.000) 0.165 3.329 ( 0.208 0.208 0.000) 0.295 3.980 ( -12.901 -12.901 0.000) 18.245 4.055 ( -11.572 -11.572 0.000) 16.366 4.601 ( 4.864 4.864 0.000) 6.879 4.654 ( 3.944 3.944 0.000) 5.578 4.772 ( -9.023 -9.023 0.000) 12.761 5.075 ( 9.132 9.132 0.000) 12.915 5.165 ( -6.898 -6.898 0.000) 9.755 5.181 ( 1.517 1.517 0.000) 2.145 5.349 ( -0.227 -0.227 0.000) 0.321 5.692 ( -4.627 -4.627 0.000) 6.543 5.796 ( -0.178 -0.178 0.000) 0.252 5.929 ( -6.895 -6.895 0.000) 9.750 5.952 ( 3.052 3.052 0.000) 4.317 5.958 ( 1.096 1.096 0.000) 1.550 6.087 ( 7.307 7.307 0.000) 10.334 6.197 ( 0.985 0.985 0.000) 1.393 6.224 ( 4.621 4.621 0.000) 6.535 6.278 ( 3.712 3.712 0.000) 5.250 6.413 ( 4.524 4.524 0.000) 6.399 6.542 ( -0.604 -0.604 0.000) 0.854 6.547 ( 2.363 2.363 0.000) 3.342 6.578 ( 0.772 0.772 0.000) 1.092 6.890 ( -2.988 -2.988 0.000) 4.226 6.938 ( -1.105 -1.105 0.000) 1.562 6.944 ( -2.023 -2.023 0.000) 2.862 6.957 ( -2.370 -2.370 0.000) 3.352 6.989 ( -0.359 -0.359 0.000) 0.507 7.008 ( 2.061 2.061 0.000) 2.914 7.106 ( 0.887 0.887 0.000) 1.254 7.244 ( 1.502 1.502 0.000) 2.124 7.583 ( -5.717 -5.717 0.000) 8.085 7.592 ( -4.735 -4.735 0.000) 6.696 7.741 ( 0.817 0.817 0.000) 1.156 7.897 ( -1.254 -1.254 0.000) 1.773 7.900 ( -1.407 -1.407 0.000) 1.990 7.957 ( 0.258 0.258 0.000) 0.364 7.962 ( -0.929 -0.929 0.000) 1.313 7.982 ( -0.346 -0.346 0.000) 0.489 8.041 ( 2.531 2.531 0.000) 3.579 8.091 ( 2.948 2.948 0.000) 4.170 8.109 ( 2.940 2.940 0.000) 4.157 8.281 ( 3.064 3.064 0.000) 4.332 8.339 ( -0.659 -0.659 0.000) 0.932 8.342 ( -0.735 -0.735 0.000) 1.039 8.358 ( 0.377 0.377 0.000) 0.533 8.575 ( -0.684 -0.684 0.000) 0.967 8.588 ( -0.365 -0.365 0.000) 0.516 8.625 ( -1.493 -1.493 0.000) 2.111 8.628 ( -1.506 -1.506 0.000) 2.129 8.646 ( 0.249 0.249 0.000) 0.351 8.666 ( 1.168 1.168 0.000) 1.652 8.683 ( 1.609 1.609 0.000) 2.276 8.693 ( -0.249 -0.249 0.000) 0.352 8.707 ( 0.921 0.921 0.000) 1.303 8.720 ( 0.690 0.690 0.000) 0.976 8.747 ( 0.098 0.098 0.000) 0.138 8.759 ( 0.618 0.618 0.000) 0.874 8.773 ( 0.957 0.957 0.000) 1.353 8.969 ( -1.199 -1.199 0.000) 1.696 8.995 ( -1.180 -1.180 0.000) 1.669 9.005 ( 0.105 0.105 0.000) 0.148 9.007 ( 0.128 0.128 0.000) 0.181 9.015 ( -0.379 -0.379 0.000) 0.536 9.033 ( -0.183 -0.183 0.000) 0.259 9.035 ( -0.373 -0.373 0.000) 0.528 9.040 ( -0.182 -0.182 0.000) 0.258 9.041 ( -0.171 -0.171 0.000) 0.241 10.519 ( 0.620 0.620 0.000) 0.877 10.521 ( 0.689 0.689 0.000) 0.974 10.552 ( 0.376 0.376 0.000) 0.532 10.555 ( 0.427 0.427 0.000) 0.604 10.569 ( -0.237 -0.237 0.000) 0.335 10.582 ( -0.337 -0.337 0.000) 0.476 10.587 ( -0.142 -0.142 0.000) 0.200 10.606 ( 0.338 0.338 0.000) 0.478 10.607 ( -0.069 -0.069 0.000) 0.097 10.620 ( 0.091 0.091 0.000) 0.129 10.627 ( 0.510 0.510 0.000) 0.722 10.653 ( -0.458 -0.458 0.000) 0.647 10.656 ( -0.269 -0.269 0.000) 0.381 10.657 ( -0.145 -0.145 0.000) 0.205 10.692 ( -0.921 -0.921 0.000) 1.303 10.696 ( -0.667 -0.667 0.000) 0.943 10.820 ( 0.286 0.286 0.000) 0.405 10.839 ( 0.010 0.010 0.000) 0.014 10.852 ( 0.637 0.637 0.000) 0.901 10.859 ( 0.128 0.128 0.000) 0.182 10.895 ( -0.607 -0.607 0.000) 0.859 10.908 ( -0.007 -0.007 0.000) 0.010 10.915 ( 0.299 0.299 0.000) 0.423 10.993 ( -0.943 -0.943 0.000) 1.334 ======================= Grid point 7 (5/10) ======================= q-point: ( 0.40 0.20 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 20.840 7.279 0.000) 22.075 1.138 ( 20.337 9.564 0.000) 22.473 1.452 ( -11.931 1.501 0.000) 12.025 1.471 ( -11.721 3.259 0.000) 12.166 1.541 ( -0.328 -0.844 0.000) 0.906 1.545 ( -0.130 -0.247 0.000) 0.279 1.549 ( -0.127 0.040 0.000) 0.133 1.556 ( -0.005 0.418 0.000) 0.418 1.578 ( 0.292 -0.327 0.000) 0.438 1.587 ( -0.813 -1.012 0.000) 1.298 1.600 ( 0.449 1.565 0.000) 1.628 1.605 ( 0.007 0.729 0.000) 0.729 1.633 ( 4.666 3.340 0.000) 5.738 1.657 ( 0.476 0.596 0.000) 0.763 1.717 ( -4.608 0.424 0.000) 4.627 1.730 ( -4.873 1.446 0.000) 5.083 1.918 ( 4.166 -4.652 0.000) 6.245 1.972 ( 6.062 -4.265 0.000) 7.412 2.008 ( -3.408 -2.687 0.000) 4.340 2.070 ( 4.668 0.997 0.000) 4.774 2.096 ( 2.313 -0.943 0.000) 2.498 2.137 ( -0.406 -0.217 0.000) 0.461 2.172 ( -2.590 -1.138 0.000) 2.829 2.207 ( 1.515 0.148 0.000) 1.522 2.213 ( 1.504 -1.162 0.000) 1.900 2.235 ( 4.005 0.486 0.000) 4.035 2.287 ( -0.025 -0.336 0.000) 0.337 2.290 ( 0.976 -0.090 0.000) 0.980 2.327 ( -1.105 1.589 0.000) 1.936 2.333 ( 0.098 -0.912 0.000) 0.918 2.360 ( -1.026 0.782 0.000) 1.290 2.373 ( 0.058 1.460 0.000) 1.461 2.382 ( 0.309 0.646 0.000) 0.717 2.398 ( 1.854 1.846 0.000) 2.616 2.455 ( -2.464 1.591 0.000) 2.933 2.474 ( -1.900 3.710 0.000) 4.168 2.521 ( 3.781 -3.161 0.000) 4.928 2.556 ( 3.231 1.763 0.000) 3.680 2.576 ( -1.756 1.324 0.000) 2.200 2.628 ( 0.287 -1.091 0.000) 1.128 2.654 ( 0.751 0.531 0.000) 0.920 2.661 ( 0.202 -0.276 0.000) 0.342 2.671 ( 0.872 -0.640 0.000) 1.082 2.682 ( 3.244 1.501 0.000) 3.574 2.707 ( 0.745 1.256 0.000) 1.460 2.730 ( -0.765 -1.244 0.000) 1.460 2.751 ( -0.189 0.754 0.000) 0.777 2.779 ( 0.445 0.711 0.000) 0.839 2.797 ( -0.079 0.014 0.000) 0.080 2.805 ( -0.243 0.747 0.000) 0.785 2.811 ( 0.007 -0.673 0.000) 0.673 2.817 ( 0.114 -0.641 0.000) 0.651 2.822 ( 0.733 0.880 0.000) 1.145 2.832 ( 0.126 0.104 0.000) 0.163 2.845 ( -0.717 0.059 0.000) 0.720 2.848 ( 1.167 0.379 0.000) 1.227 2.858 ( -0.178 0.579 0.000) 0.606 2.863 ( -0.200 0.135 0.000) 0.241 2.873 ( -1.306 -0.201 0.000) 1.321 2.887 ( -0.738 0.774 0.000) 1.070 2.897 ( 0.535 1.147 0.000) 1.266 2.908 ( 0.100 -1.691 0.000) 1.694 2.945 ( 0.693 0.565 0.000) 0.894 2.957 ( -0.030 -0.363 0.000) 0.364 2.976 ( 0.628 0.336 0.000) 0.712 3.037 ( -12.839 3.916 0.000) 13.423 3.158 ( 0.363 -0.078 0.000) 0.371 3.165 ( 0.624 0.644 0.000) 0.896 3.176 ( -0.017 0.241 0.000) 0.242 3.178 ( 0.043 0.380 0.000) 0.382 3.344 ( 2.005 0.589 0.000) 2.090 3.492 ( -17.560 4.318 0.000) 18.083 4.207 ( 12.062 -28.142 0.000) 30.618 4.502 ( -15.326 -23.104 0.000) 27.725 4.698 ( 3.707 5.060 0.000) 6.272 4.763 ( 6.805 3.854 0.000) 7.820 4.986 ( -9.404 -0.307 0.000) 9.409 5.151 ( 1.476 9.710 0.000) 9.822 5.252 ( 1.006 5.120 0.000) 5.218 5.380 ( 2.374 2.193 0.000) 3.232 5.643 ( -0.179 -10.452 0.000) 10.454 5.790 ( 0.404 1.938 0.000) 1.979 5.806 ( -4.203 -3.784 0.000) 5.655 5.855 ( -4.228 7.220 0.000) 8.367 6.122 ( 0.652 4.468 0.000) 4.515 6.172 ( 7.403 3.821 0.000) 8.331 6.260 ( 2.601 4.976 0.000) 5.614 6.294 ( 2.174 1.897 0.000) 2.885 6.362 ( 4.003 2.020 0.000) 4.484 6.425 ( -2.111 -2.233 0.000) 3.073 6.519 ( -1.448 -2.948 0.000) 3.285 6.574 ( -0.357 1.783 0.000) 1.819 6.684 ( 9.539 2.577 0.000) 9.881 6.844 ( -4.678 -2.090 0.000) 5.124 6.871 ( -1.990 -2.697 0.000) 3.352 6.920 ( -0.766 -1.707 0.000) 1.871 6.923 ( -1.579 -3.405 0.000) 3.753 6.990 ( 0.325 -0.419 0.000) 0.531 7.044 ( 1.836 3.066 0.000) 3.574 7.096 ( -1.937 2.393 0.000) 3.079 7.285 ( 2.922 0.829 0.000) 3.038 7.383 ( -8.114 0.726 0.000) 8.147 7.608 ( 0.704 -11.596 0.000) 11.617 7.758 ( 0.725 -0.131 0.000) 0.737 7.875 ( -0.905 -0.439 0.000) 1.006 7.879 ( -0.610 0.012 0.000) 0.610 7.940 ( -0.681 0.305 0.000) 0.746 7.951 ( -0.295 0.929 0.000) 0.975 7.996 ( 0.685 -2.162 0.000) 2.268 8.086 ( 1.691 1.306 0.000) 2.137 8.130 ( 0.450 5.252 0.000) 5.271 8.141 ( 1.148 4.128 0.000) 4.285 8.315 ( -0.339 -0.895 0.000) 0.957 8.327 ( -0.419 -0.190 0.000) 0.460 8.337 ( 0.796 -1.347 0.000) 1.565 8.374 ( 0.840 1.469 0.000) 1.692 8.572 ( 0.467 -1.272 0.000) 1.355 8.586 ( 0.020 -0.892 0.000) 0.892 8.594 ( -1.420 -1.766 0.000) 2.266 8.602 ( -1.014 -1.324 0.000) 1.667 8.651 ( 0.159 0.938 0.000) 0.952 8.677 ( 0.496 3.486 0.000) 3.521 8.687 ( -0.267 0.172 0.000) 0.318 8.702 ( -0.182 1.375 0.000) 1.387 8.726 ( 0.747 0.752 0.000) 1.060 8.730 ( 0.217 0.519 0.000) 0.563 8.767 ( 0.673 0.067 0.000) 0.676 8.774 ( 0.739 0.593 0.000) 0.948 8.809 ( 4.035 -0.337 0.000) 4.049 8.905 ( -4.904 -0.181 0.000) 4.907 8.982 ( -0.207 -2.611 0.000) 2.619 9.007 ( 0.075 0.192 0.000) 0.206 9.010 ( 0.181 -0.024 0.000) 0.183 9.015 ( 0.162 0.176 0.000) 0.240 9.026 ( -0.389 -0.450 0.000) 0.595 9.031 ( -0.390 -0.002 0.000) 0.390 9.035 ( 0.065 -0.435 0.000) 0.440 9.042 ( 0.029 -0.346 0.000) 0.347 10.536 ( 0.894 0.305 0.000) 0.945 10.538 ( 0.972 0.378 0.000) 1.043 10.555 ( -0.357 0.385 0.000) 0.525 10.562 ( -0.102 0.287 0.000) 0.304 10.566 ( 0.283 0.291 0.000) 0.406 10.570 ( -0.699 0.536 0.000) 0.881 10.582 ( 0.138 0.630 0.000) 0.644 10.597 ( -0.836 0.385 0.000) 0.921 10.624 ( 1.018 -0.788 0.000) 1.287 10.628 ( 0.822 -0.539 0.000) 0.983 10.637 ( 0.572 -0.187 0.000) 0.602 10.641 ( -0.711 -0.544 0.000) 0.895 10.648 ( -0.401 0.201 0.000) 0.448 10.657 ( -0.411 -0.340 0.000) 0.533 10.672 ( -0.563 -0.750 0.000) 0.938 10.682 ( -0.743 -0.487 0.000) 0.888 10.829 ( 0.533 0.220 0.000) 0.576 10.838 ( -0.349 -0.004 0.000) 0.349 10.863 ( 0.653 -0.036 0.000) 0.654 10.870 ( 1.079 0.765 0.000) 1.322 10.879 ( -0.934 -0.411 0.000) 1.020 10.892 ( -1.107 0.832 0.000) 1.385 10.937 ( 1.546 -0.708 0.000) 1.700 10.968 ( -1.532 -0.851 0.000) 1.753 ======================= Grid point 12 (6/10) ======================= q-point: ( 0.40 0.40 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 11.279 11.279 0.000) 15.950 1.359 ( 11.737 11.737 0.000) 16.598 1.477 ( -1.281 -1.281 0.000) 1.812 1.504 ( -2.856 -2.856 0.000) 4.039 1.513 ( -1.273 -1.273 0.000) 1.800 1.534 ( -2.782 -2.782 0.000) 3.935 1.536 ( -0.726 -0.726 0.000) 1.027 1.554 ( 0.098 0.098 0.000) 0.138 1.559 ( -0.061 -0.061 0.000) 0.086 1.570 ( 0.011 0.011 0.000) 0.015 1.627 ( 1.266 1.266 0.000) 1.791 1.632 ( 1.392 1.392 0.000) 1.968 1.663 ( 0.301 0.301 0.000) 0.425 1.669 ( 0.673 0.673 0.000) 0.952 1.726 ( -1.622 -1.622 0.000) 2.293 1.736 ( -1.709 -1.709 0.000) 2.417 1.796 ( -2.137 -2.137 0.000) 3.022 1.898 ( -4.740 -4.740 0.000) 6.703 1.952 ( 1.535 1.535 0.000) 2.171 2.027 ( -2.211 -2.211 0.000) 3.127 2.048 ( -4.020 -4.020 0.000) 5.685 2.152 ( -0.598 -0.598 0.000) 0.846 2.161 ( -1.480 -1.480 0.000) 2.094 2.225 ( 2.074 2.074 0.000) 2.933 2.231 ( 1.509 1.509 0.000) 2.134 2.257 ( 0.008 0.008 0.000) 0.011 2.287 ( -0.328 -0.328 0.000) 0.464 2.305 ( 0.710 0.710 0.000) 1.004 2.344 ( 1.969 1.969 0.000) 2.785 2.350 ( 0.286 0.286 0.000) 0.404 2.367 ( -0.711 -0.711 0.000) 1.006 2.386 ( 1.035 1.035 0.000) 1.464 2.400 ( 0.571 0.571 0.000) 0.807 2.430 ( 1.382 1.382 0.000) 1.955 2.476 ( -0.190 -0.190 0.000) 0.269 2.477 ( -0.000 -0.000 0.000) 0.001 2.519 ( 0.492 0.492 0.000) 0.696 2.587 ( 0.624 0.624 0.000) 0.882 2.602 ( -0.814 -0.814 0.000) 1.151 2.627 ( 1.908 1.908 0.000) 2.698 2.667 ( 1.182 1.182 0.000) 1.672 2.668 ( 1.094 1.094 0.000) 1.547 2.694 ( 1.338 1.338 0.000) 1.893 2.698 ( 0.265 0.265 0.000) 0.374 2.709 ( -0.746 -0.746 0.000) 1.055 2.754 ( 3.757 3.757 0.000) 5.314 2.766 ( 0.307 0.307 0.000) 0.434 2.784 ( 0.110 0.110 0.000) 0.156 2.795 ( -0.586 -0.586 0.000) 0.829 2.800 ( -0.151 -0.151 0.000) 0.214 2.807 ( 0.127 0.127 0.000) 0.180 2.819 ( -0.210 -0.210 0.000) 0.297 2.827 ( 0.211 0.211 0.000) 0.299 2.836 ( 0.028 0.028 0.000) 0.039 2.848 ( -0.558 -0.558 0.000) 0.789 2.858 ( 0.455 0.455 0.000) 0.643 2.863 ( -0.528 -0.528 0.000) 0.747 2.863 ( 0.576 0.576 0.000) 0.815 2.877 ( -0.529 -0.529 0.000) 0.749 2.880 ( 0.381 0.381 0.000) 0.538 2.918 ( 1.452 1.452 0.000) 2.054 2.928 ( -0.564 -0.564 0.000) 0.798 2.939 ( 6.698 6.698 0.000) 9.473 2.974 ( 0.449 0.449 0.000) 0.634 2.978 ( 0.106 0.106 0.000) 0.149 3.086 ( -1.726 -1.726 0.000) 2.441 3.157 ( 0.184 0.184 0.000) 0.261 3.176 ( 0.376 0.376 0.000) 0.531 3.180 ( 0.034 0.034 0.000) 0.047 3.188 ( 0.677 0.677 0.000) 0.957 3.384 ( 5.086 5.086 0.000) 7.193 3.622 ( -4.575 -4.575 0.000) 6.471 3.718 ( -5.117 -5.117 0.000) 7.236 4.045 ( -22.687 -22.687 0.000) 32.084 4.801 ( 4.054 4.054 0.000) 5.734 4.862 ( 5.762 5.762 0.000) 8.148 4.959 ( -2.974 -2.974 0.000) 4.205 5.206 ( 0.380 0.380 0.000) 0.538 5.327 ( -3.316 -3.316 0.000) 4.690 5.390 ( 3.602 3.602 0.000) 5.094 5.474 ( -4.855 -4.855 0.000) 6.866 5.738 ( -2.080 -2.080 0.000) 2.941 5.817 ( 1.522 1.522 0.000) 2.153 6.110 ( 7.286 7.286 0.000) 10.303 6.117 ( 4.873 4.873 0.000) 6.892 6.259 ( 1.205 1.205 0.000) 1.704 6.288 ( 2.655 2.655 0.000) 3.755 6.326 ( -5.404 -5.404 0.000) 7.643 6.395 ( -1.670 -1.670 0.000) 2.362 6.425 ( 4.407 4.407 0.000) 6.232 6.464 ( -0.932 -0.932 0.000) 1.318 6.597 ( 0.493 0.493 0.000) 0.697 6.745 ( 3.165 3.165 0.000) 4.477 6.793 ( -1.265 -1.265 0.000) 1.789 6.828 ( -2.946 -2.946 0.000) 4.167 6.867 ( -1.512 -1.512 0.000) 2.138 6.901 ( -0.731 -0.731 0.000) 1.034 6.993 ( 0.772 0.772 0.000) 1.092 7.089 ( 1.582 1.582 0.000) 2.237 7.115 ( -0.556 -0.556 0.000) 0.787 7.309 ( 1.948 1.948 0.000) 2.754 7.382 ( -3.495 -3.495 0.000) 4.943 7.421 ( -3.850 -3.850 0.000) 5.445 7.756 ( -0.057 -0.057 0.000) 0.081 7.868 ( -0.220 -0.220 0.000) 0.311 7.880 ( 0.082 0.082 0.000) 0.116 7.939 ( -0.182 -0.182 0.000) 0.257 7.966 ( 0.153 0.153 0.000) 0.217 7.970 ( -0.256 -0.256 0.000) 0.362 8.109 ( 0.899 0.899 0.000) 1.271 8.207 ( 2.025 2.025 0.000) 2.863 8.208 ( 2.776 2.776 0.000) 3.926 8.298 ( -1.369 -1.369 0.000) 1.936 8.301 ( -1.190 -1.190 0.000) 1.684 8.324 ( -0.110 -0.110 0.000) 0.156 8.400 ( 0.885 0.885 0.000) 1.252 8.553 ( -0.387 -0.387 0.000) 0.547 8.562 ( -1.202 -1.202 0.000) 1.700 8.576 ( -0.222 -0.222 0.000) 0.314 8.581 ( -0.707 -0.707 0.000) 0.999 8.663 ( 0.283 0.283 0.000) 0.401 8.685 ( -0.119 -0.119 0.000) 0.168 8.719 ( 0.584 0.584 0.000) 0.826 8.731 ( 0.758 0.758 0.000) 1.073 8.737 ( 0.049 0.049 0.000) 0.069 8.770 ( 1.812 1.812 0.000) 2.563 8.783 ( 1.158 1.158 0.000) 1.638 8.784 ( 1.619 1.619 0.000) 2.290 8.806 ( 1.396 1.396 0.000) 1.975 8.901 ( -2.224 -2.224 0.000) 3.145 8.904 ( -3.183 -3.183 0.000) 4.501 9.009 ( 0.003 0.003 0.000) 0.004 9.010 ( -0.007 -0.007 0.000) 0.009 9.017 ( 0.114 0.114 0.000) 0.162 9.019 ( -0.134 -0.134 0.000) 0.189 9.030 ( -0.055 -0.055 0.000) 0.078 9.033 ( -0.122 -0.122 0.000) 0.173 9.034 ( -0.157 -0.157 0.000) 0.223 10.543 ( 0.308 0.308 0.000) 0.435 10.544 ( 0.203 0.203 0.000) 0.287 10.567 ( 0.213 0.213 0.000) 0.302 10.571 ( 0.633 0.633 0.000) 0.895 10.571 ( 0.194 0.194 0.000) 0.275 10.579 ( 0.600 0.600 0.000) 0.848 10.594 ( 0.103 0.103 0.000) 0.145 10.607 ( -0.360 -0.360 0.000) 0.508 10.608 ( 0.301 0.301 0.000) 0.426 10.620 ( 0.005 0.005 0.000) 0.007 10.626 ( -0.710 -0.710 0.000) 1.004 10.630 ( -0.478 -0.478 0.000) 0.676 10.648 ( -0.874 -0.874 0.000) 1.236 10.654 ( 0.253 0.253 0.000) 0.358 10.658 ( -0.079 -0.079 0.000) 0.112 10.672 ( -0.466 -0.466 0.000) 0.660 10.835 ( 0.394 0.394 0.000) 0.557 10.840 ( 0.014 0.014 0.000) 0.020 10.862 ( 0.072 0.072 0.000) 0.102 10.869 ( -0.591 -0.591 0.000) 0.835 10.889 ( 1.165 1.165 0.000) 1.648 10.907 ( -0.005 -0.005 0.000) 0.006 10.925 ( 0.178 0.178 0.000) 0.252 10.946 ( -1.332 -1.332 0.000) 1.884 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.20 0.20 0.20) 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 13.994 13.994 13.994) 24.238 0.882 ( 13.994 13.994 13.994) 24.238 1.486 ( 15.159 15.159 15.159) 26.256 1.538 ( -0.703 -0.703 -0.703) 1.218 1.538 ( -0.703 -0.703 -0.703) 1.218 1.547 ( -0.235 -0.235 -0.235) 0.407 1.547 ( -0.235 -0.235 -0.235) 0.407 1.553 ( -0.127 -0.127 -0.127) 0.219 1.566 ( 0.716 0.716 0.716) 1.240 1.591 ( -0.200 -0.200 -0.200) 0.346 1.591 ( -0.200 -0.200 -0.200) 0.346 1.612 ( -0.047 -0.047 -0.047) 0.082 1.612 ( -0.047 -0.047 -0.047) 0.082 1.650 ( 0.793 0.793 0.793) 1.373 1.814 ( 3.258 3.258 3.258) 5.643 1.892 ( 0.388 0.388 0.388) 0.672 1.892 ( 0.388 0.388 0.388) 0.672 1.906 ( -6.871 -6.871 -6.871) 11.902 1.956 ( 5.311 5.311 5.311) 9.198 2.046 ( -2.273 -2.273 -2.273) 3.938 2.046 ( -2.273 -2.273 -2.273) 3.938 2.132 ( -1.524 -1.524 -1.524) 2.639 2.132 ( -1.524 -1.524 -1.524) 2.639 2.202 ( -1.008 -1.008 -1.008) 1.745 2.202 ( -1.008 -1.008 -1.008) 1.745 2.204 ( -1.179 -1.179 -1.179) 2.043 2.313 ( -1.050 -1.050 -1.050) 1.819 2.313 ( -1.050 -1.050 -1.050) 1.819 2.326 ( -0.814 -0.814 -0.814) 1.410 2.336 ( -0.022 -0.022 -0.022) 0.038 2.336 ( -0.022 -0.022 -0.022) 0.038 2.382 ( 0.723 0.723 0.723) 1.252 2.393 ( 1.173 1.173 1.173) 2.032 2.393 ( 1.173 1.173 1.173) 2.032 2.449 ( -1.273 -1.273 -1.273) 2.205 2.501 ( 0.508 0.508 0.508) 0.880 2.502 ( 0.344 0.344 0.344) 0.596 2.502 ( 0.344 0.344 0.344) 0.596 2.623 ( 1.240 1.240 1.240) 2.148 2.625 ( -0.659 -0.659 -0.659) 1.142 2.625 ( -0.659 -0.659 -0.659) 1.142 2.635 ( 0.325 0.325 0.325) 0.563 2.671 ( 0.388 0.388 0.388) 0.672 2.671 ( 0.388 0.388 0.388) 0.672 2.725 ( 1.432 1.432 1.432) 2.480 2.750 ( -0.278 -0.278 -0.278) 0.481 2.750 ( -0.278 -0.278 -0.278) 0.481 2.780 ( 0.746 0.746 0.746) 1.291 2.788 ( 0.443 0.443 0.443) 0.768 2.788 ( 0.443 0.443 0.443) 0.768 2.814 ( -0.072 -0.072 -0.072) 0.124 2.814 ( -0.072 -0.072 -0.072) 0.124 2.824 ( 0.289 0.289 0.289) 0.500 2.827 ( -0.802 -0.802 -0.802) 1.389 2.834 ( 0.382 0.382 0.382) 0.662 2.834 ( 0.382 0.382 0.382) 0.662 2.861 ( -0.321 -0.321 -0.321) 0.556 2.861 ( -0.321 -0.321 -0.321) 0.556 2.878 ( 0.852 0.852 0.852) 1.476 2.903 ( 0.012 0.012 0.012) 0.022 2.903 ( 0.012 0.012 0.012) 0.022 2.939 ( -0.129 -0.129 -0.129) 0.223 2.941 ( 0.706 0.706 0.706) 1.224 2.946 ( 0.012 0.012 0.012) 0.020 2.946 ( 0.012 0.012 0.012) 0.020 3.152 ( 0.335 0.335 0.335) 0.579 3.152 ( 0.335 0.335 0.335) 0.579 3.171 ( 0.101 0.101 0.101) 0.175 3.171 ( 0.101 0.101 0.101) 0.175 3.173 ( 0.148 0.148 0.148) 0.256 3.330 ( 0.270 0.270 0.270) 0.468 4.052 ( -5.872 -5.872 -5.872) 10.171 4.052 ( -5.872 -5.872 -5.872) 10.171 4.153 ( -5.278 -5.278 -5.278) 9.143 4.800 ( -3.897 -3.897 -3.897) 6.750 4.800 ( -3.897 -3.897 -3.897) 6.750 4.928 ( -11.022 -11.022 -11.022) 19.091 5.116 ( 3.926 3.926 3.926) 6.801 5.327 ( 4.592 4.592 4.592) 7.954 5.327 ( 4.592 4.592 4.592) 7.954 5.819 ( -5.542 -5.542 -5.542) 9.599 5.822 ( 2.264 2.264 2.264) 3.922 5.822 ( 2.264 2.264 2.264) 3.922 6.003 ( 1.083 1.083 1.083) 1.876 6.010 ( 3.097 3.097 3.097) 5.364 6.010 ( 3.097 3.097 3.097) 5.364 6.201 ( 0.957 0.957 0.957) 1.658 6.302 ( 4.956 4.956 4.956) 8.584 6.366 ( 1.302 1.302 1.302) 2.255 6.366 ( 1.302 1.302 1.302) 2.255 6.555 ( 0.658 0.658 0.658) 1.140 6.555 ( 0.658 0.658 0.658) 1.140 6.577 ( 0.060 0.060 0.060) 0.105 6.893 ( -1.967 -1.967 -1.967) 3.406 6.893 ( -1.967 -1.967 -1.967) 3.406 6.922 ( -2.290 -2.290 -2.290) 3.966 6.956 ( -0.629 -0.629 -0.629) 1.089 6.956 ( -0.629 -0.629 -0.629) 1.089 7.041 ( 2.016 2.016 2.016) 3.492 7.129 ( 1.423 1.423 1.423) 2.464 7.256 ( 1.161 1.161 1.161) 2.012 7.586 ( -4.005 -4.005 -4.005) 6.936 7.598 ( -3.256 -3.256 -3.256) 5.640 7.598 ( -3.256 -3.256 -3.256) 5.640 7.889 ( -0.508 -0.508 -0.508) 0.880 7.889 ( -0.508 -0.508 -0.508) 0.880 7.955 ( -0.469 -0.469 -0.469) 0.812 7.967 ( 0.466 0.466 0.466) 0.808 8.031 ( 0.964 0.964 0.964) 1.669 8.031 ( 0.964 0.964 0.964) 1.669 8.136 ( 2.814 2.814 2.814) 4.874 8.136 ( 2.814 2.814 2.814) 4.874 8.306 ( 2.211 2.211 2.211) 3.830 8.331 ( -0.684 -0.684 -0.684) 1.184 8.347 ( -0.211 -0.211 -0.211) 0.366 8.347 ( -0.211 -0.211 -0.211) 0.366 8.573 ( -0.560 -0.560 -0.560) 0.969 8.573 ( -0.560 -0.560 -0.560) 0.969 8.612 ( -1.412 -1.412 -1.412) 2.446 8.612 ( -1.412 -1.412 -1.412) 2.446 8.662 ( 0.961 0.961 0.961) 1.665 8.685 ( 1.219 1.219 1.219) 2.111 8.685 ( 1.219 1.219 1.219) 2.111 8.707 ( 0.537 0.537 0.537) 0.930 8.707 ( 0.537 0.537 0.537) 0.930 8.730 ( 0.731 0.731 0.731) 1.265 8.739 ( -0.022 -0.022 -0.022) 0.038 8.773 ( 0.448 0.448 0.448) 0.775 8.773 ( 0.448 0.448 0.448) 0.775 8.965 ( -0.766 -0.766 -0.766) 1.327 8.994 ( -0.803 -0.803 -0.803) 1.391 8.994 ( -0.803 -0.803 -0.803) 1.391 9.004 ( -0.047 -0.047 -0.047) 0.081 9.021 ( -0.080 -0.080 -0.080) 0.138 9.021 ( -0.080 -0.080 -0.080) 0.138 9.033 ( -0.474 -0.474 -0.474) 0.822 9.037 ( -0.215 -0.215 -0.215) 0.372 9.037 ( -0.215 -0.215 -0.215) 0.372 10.526 ( 0.624 0.624 0.624) 1.080 10.526 ( 0.624 0.624 0.624) 1.080 10.557 ( 0.360 0.360 0.360) 0.624 10.557 ( 0.360 0.360 0.360) 0.624 10.569 ( -0.056 -0.056 -0.056) 0.097 10.585 ( -0.025 -0.025 -0.025) 0.044 10.585 ( -0.025 -0.025 -0.025) 0.044 10.605 ( -0.133 -0.133 -0.133) 0.230 10.607 ( 0.248 0.248 0.248) 0.429 10.625 ( 0.097 0.097 0.097) 0.169 10.625 ( 0.097 0.097 0.097) 0.169 10.651 ( -0.335 -0.335 -0.335) 0.581 10.651 ( -0.335 -0.335 -0.335) 0.581 10.654 ( -0.254 -0.254 -0.254) 0.440 10.687 ( -0.737 -0.737 -0.737) 1.276 10.687 ( -0.737 -0.737 -0.737) 1.276 10.823 ( 0.294 0.294 0.294) 0.509 10.846 ( 0.218 0.218 0.218) 0.377 10.846 ( 0.218 0.218 0.218) 0.377 10.866 ( 0.325 0.325 0.325) 0.563 10.901 ( -0.226 -0.226 -0.226) 0.391 10.901 ( -0.226 -0.226 -0.226) 0.391 10.912 ( 0.121 0.121 0.121) 0.209 10.984 ( -0.904 -0.904 -0.904) 1.566 ======================= Grid point 32 (8/10) ======================= q-point: ( 0.40 0.20 0.20) 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 17.126 7.463 7.463) 20.117 1.216 ( 17.921 7.757 7.757) 21.012 1.468 ( -9.142 1.371 1.371) 9.345 1.493 ( -7.863 1.755 1.755) 8.245 1.541 ( -0.356 -0.333 -0.333) 0.590 1.541 ( -0.300 -0.310 -0.310) 0.531 1.550 ( -0.196 -0.258 -0.258) 0.414 1.551 ( -0.597 0.147 0.147) 0.632 1.590 ( 0.080 0.025 0.025) 0.088 1.591 ( -0.200 0.329 0.329) 0.506 1.603 ( -0.051 0.593 0.593) 0.840 1.610 ( -0.451 0.483 0.483) 0.818 1.651 ( 2.253 1.445 1.445) 3.041 1.663 ( 0.127 0.559 0.559) 0.801 1.726 ( -4.630 0.153 0.153) 4.635 1.750 ( -6.387 2.678 2.678) 7.425 1.925 ( 3.397 -0.767 -0.767) 3.565 1.965 ( 1.736 -2.545 -2.545) 3.996 2.029 ( 2.582 -0.986 -0.986) 2.935 2.035 ( -0.380 -0.738 -0.738) 1.110 2.097 ( 0.040 0.320 0.320) 0.454 2.109 ( -1.374 -2.681 -2.681) 4.033 2.142 ( -0.199 -1.625 -1.625) 2.307 2.179 ( -1.304 -0.936 -0.936) 1.858 2.216 ( 0.972 -2.103 -2.103) 3.129 2.233 ( 2.962 0.308 0.308) 2.994 2.263 ( 5.074 0.656 0.656) 5.159 2.303 ( -0.268 -1.464 -1.464) 2.088 2.316 ( -1.367 -0.629 -0.629) 1.631 2.323 ( -0.263 -1.400 -1.400) 1.998 2.336 ( 0.634 0.835 0.835) 1.341 2.383 ( -1.622 1.063 1.063) 2.211 2.409 ( 1.726 1.082 1.082) 2.307 2.421 ( 1.383 1.414 1.414) 2.432 2.470 ( -1.726 0.916 0.916) 2.158 2.478 ( -1.932 1.664 1.664) 3.044 2.514 ( 7.031 -1.085 -1.085) 7.196 2.544 ( 1.731 -0.418 -0.418) 1.830 2.592 ( -1.399 0.726 0.726) 1.735 2.614 ( -1.096 -0.813 -0.813) 1.589 2.654 ( 1.336 0.754 0.754) 1.710 2.658 ( 1.065 0.785 0.785) 1.538 2.685 ( 1.167 0.516 0.516) 1.377 2.687 ( 1.410 0.824 0.824) 1.830 2.742 ( 0.811 1.220 1.220) 1.907 2.743 ( -0.125 0.244 0.244) 0.366 2.749 ( 1.160 1.846 1.846) 2.857 2.784 ( 0.061 0.653 0.653) 0.926 2.800 ( -0.208 -0.165 -0.165) 0.313 2.802 ( 0.080 0.290 0.290) 0.418 2.808 ( 0.430 -0.271 -0.271) 0.575 2.809 ( -0.197 -0.733 -0.733) 1.055 2.825 ( 0.481 -0.315 -0.315) 0.655 2.831 ( 0.109 0.224 0.224) 0.335 2.847 ( 0.381 0.036 0.036) 0.385 2.848 ( 0.148 0.392 0.392) 0.574 2.856 ( 0.864 0.078 0.078) 0.871 2.861 ( 0.177 0.000 0.000) 0.177 2.880 ( -1.180 0.744 0.744) 1.581 2.888 ( -1.272 0.120 0.120) 1.283 2.908 ( 1.809 1.216 1.216) 2.495 2.933 ( 1.146 0.941 0.941) 1.757 2.936 ( -0.626 0.023 0.023) 0.627 2.959 ( 0.484 -0.462 -0.462) 0.813 2.960 ( 0.514 -0.593 -0.593) 0.984 3.085 ( -9.359 4.027 4.027) 10.956 3.165 ( 0.530 0.327 0.327) 0.704 3.168 ( 0.251 0.482 0.482) 0.726 3.179 ( 0.203 0.270 0.270) 0.432 3.180 ( 0.171 0.269 0.269) 0.418 3.352 ( 2.789 0.939 0.939) 3.089 3.540 ( -20.834 5.651 5.651) 22.315 4.250 ( 12.750 -10.587 -10.587) 19.666 4.299 ( 11.228 -9.989 -9.989) 18.045 4.544 ( -14.993 -7.986 -7.986) 18.770 4.578 ( -15.058 -8.399 -8.399) 19.179 4.964 ( 7.009 -9.478 -9.478) 15.126 5.091 ( -5.098 -3.409 -3.409) 7.017 5.418 ( 3.744 7.662 7.662) 11.465 5.439 ( 3.187 8.143 8.143) 11.948 5.730 ( -0.572 2.521 2.521) 3.610 5.776 ( -3.593 5.411 5.411) 8.454 5.866 ( 0.899 3.365 3.365) 4.843 5.911 ( -3.925 4.740 4.740) 7.769 6.138 ( 4.750 2.106 2.106) 5.607 6.164 ( 5.611 -0.905 -0.905) 5.755 6.285 ( -1.307 2.745 2.745) 4.096 6.285 ( 5.744 0.120 0.120) 5.747 6.391 ( 2.041 2.468 2.468) 4.043 6.400 ( -2.122 -2.433 -2.433) 4.042 6.536 ( -1.510 -1.253 -1.253) 2.328 6.545 ( -1.976 -0.099 -0.099) 1.981 6.663 ( 8.393 -1.960 -1.960) 8.839 6.819 ( -6.641 -3.158 -3.158) 8.003 6.855 ( -0.211 -2.343 -2.343) 3.320 6.877 ( -2.116 -2.723 -2.723) 4.393 6.956 ( 0.960 1.590 1.590) 2.444 6.966 ( 0.099 1.295 1.295) 1.834 7.084 ( 2.730 2.530 2.530) 4.501 7.133 ( -1.451 2.594 2.594) 3.945 7.288 ( 2.493 0.341 0.341) 2.539 7.385 ( -8.411 0.131 0.131) 8.413 7.603 ( 0.502 -6.161 -6.161) 8.728 7.606 ( 0.242 -5.875 -5.875) 8.312 7.882 ( -0.141 0.536 0.536) 0.771 7.883 ( -0.227 0.555 0.555) 0.818 7.951 ( 0.148 0.340 0.340) 0.503 7.961 ( -0.780 1.023 1.023) 1.644 8.043 ( 1.053 0.083 0.083) 1.059 8.053 ( 0.239 0.125 0.125) 0.297 8.174 ( 1.477 3.426 3.426) 5.065 8.181 ( 0.987 3.260 3.260) 4.715 8.317 ( -0.559 -0.488 -0.488) 0.888 8.318 ( -0.653 0.023 0.023) 0.654 8.355 ( 1.026 0.172 0.172) 1.054 8.358 ( 0.486 -0.338 -0.338) 0.682 8.564 ( 0.166 -0.764 -0.764) 1.093 8.572 ( 0.033 -0.914 -0.914) 1.293 8.583 ( -1.174 -1.205 -1.205) 2.069 8.587 ( -1.034 -1.155 -1.155) 1.933 8.680 ( 0.864 1.792 1.792) 2.677 8.689 ( 0.033 2.028 2.028) 2.868 8.703 ( -0.236 0.753 0.753) 1.091 8.704 ( -0.147 0.753 0.753) 1.075 8.729 ( 0.807 0.521 0.521) 1.092 8.738 ( -0.041 0.648 0.648) 0.918 8.770 ( 1.351 0.129 0.129) 1.363 8.775 ( 0.171 0.209 0.209) 0.342 8.806 ( 4.073 -0.360 -0.360) 4.105 8.905 ( -5.015 -0.055 -0.055) 5.016 8.982 ( 0.145 -1.229 -1.229) 1.744 8.988 ( -0.398 -1.007 -1.007) 1.479 9.008 ( 0.432 -0.335 -0.335) 0.641 9.018 ( -0.302 0.041 0.041) 0.308 9.023 ( -0.162 -0.340 -0.340) 0.507 9.026 ( -0.136 -0.165 -0.165) 0.270 9.031 ( 0.079 -0.230 -0.230) 0.334 9.035 ( -0.148 -0.322 -0.322) 0.479 10.542 ( 0.918 0.484 0.484) 1.144 10.542 ( 0.881 0.474 0.474) 1.107 10.560 ( -0.180 0.404 0.404) 0.599 10.562 ( -0.522 0.274 0.274) 0.650 10.570 ( 0.450 0.228 0.228) 0.554 10.575 ( -0.419 0.496 0.496) 0.817 10.587 ( 0.188 0.466 0.466) 0.685 10.598 ( -0.685 0.143 0.143) 0.714 10.622 ( 1.178 -0.323 -0.323) 1.263 10.623 ( 0.303 -0.425 -0.425) 0.674 10.633 ( 0.130 -0.477 -0.477) 0.687 10.640 ( -0.158 -0.168 -0.168) 0.285 10.643 ( -0.633 -0.201 -0.201) 0.694 10.651 ( -0.471 -0.493 -0.493) 0.841 10.668 ( -0.450 -0.511 -0.511) 0.852 10.674 ( -0.669 -0.644 -0.644) 1.130 10.831 ( 0.528 0.300 0.300) 0.677 10.841 ( -0.399 0.287 0.287) 0.569 10.862 ( 1.052 0.006 0.006) 1.052 10.874 ( 0.684 0.396 0.396) 0.884 10.884 ( -1.072 0.004 0.004) 1.072 10.891 ( -0.881 0.245 0.245) 0.947 10.931 ( 1.445 -0.610 -0.610) 1.683 10.960 ( -1.462 -0.793 -0.793) 1.843 ======================= Grid point 37 (9/10) ======================= q-point: ( 0.40 0.40 0.20) 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 9.268 9.268 5.668) 14.280 1.401 ( 9.631 9.631 3.682) 14.110 1.487 ( -1.032 -1.032 0.914) 1.722 1.506 ( -1.063 -1.063 0.226) 1.520 1.519 ( -1.223 -1.223 0.424) 1.781 1.536 ( -0.536 -0.536 -0.064) 0.761 1.544 ( -0.601 -0.601 0.127) 0.860 1.558 ( -0.172 -0.172 0.218) 0.326 1.571 ( -1.139 -1.139 0.851) 1.821 1.581 ( -0.857 -0.857 2.448) 2.732 1.607 ( 0.363 0.363 -1.665) 1.742 1.648 ( 2.826 2.826 1.415) 4.240 1.673 ( 0.427 0.427 1.050) 1.211 1.678 ( 0.999 0.999 1.037) 1.753 1.723 ( -0.078 -0.078 0.295) 0.315 1.795 ( -3.243 -3.243 5.211) 6.942 1.835 ( -1.902 -1.902 3.518) 4.429 1.918 ( -2.372 -2.372 1.945) 3.877 1.988 ( -0.842 -0.842 3.183) 3.399 2.011 ( 0.104 0.104 -1.622) 1.629 2.058 ( -3.930 -3.930 0.975) 5.643 2.120 ( 2.307 2.307 -5.430) 6.334 2.152 ( -0.457 -0.457 -2.133) 2.229 2.167 ( 0.582 0.582 -3.073) 3.182 2.189 ( -0.364 -0.364 -2.324) 2.381 2.219 ( -1.584 -1.584 -7.193) 7.533 2.239 ( -0.293 -0.293 -4.097) 4.118 2.276 ( -1.834 -1.834 -3.642) 4.471 2.292 ( -0.962 -0.962 0.452) 1.434 2.354 ( 0.283 0.283 0.046) 0.403 2.359 ( 2.215 2.215 0.190) 3.138 2.401 ( 0.139 0.139 -0.061) 0.205 2.406 ( -0.259 -0.259 0.972) 1.039 2.447 ( 1.038 1.038 -0.494) 1.549 2.472 ( -0.534 -0.534 1.206) 1.423 2.500 ( 0.159 0.159 1.625) 1.640 2.522 ( 0.696 0.696 0.084) 0.988 2.558 ( 1.867 1.867 -2.349) 3.534 2.588 ( -1.133 -1.133 -1.292) 2.058 2.607 ( 0.182 0.182 -1.891) 1.909 2.678 ( 1.321 1.321 1.422) 2.348 2.686 ( 1.262 1.262 1.974) 2.662 2.703 ( 0.900 0.900 0.644) 1.427 2.707 ( 0.921 0.921 1.225) 1.789 2.734 ( -0.419 -0.419 1.885) 1.976 2.763 ( 0.489 0.489 -0.230) 0.728 2.779 ( -0.399 -0.399 -0.189) 0.596 2.786 ( -0.053 -0.053 -0.049) 0.089 2.794 ( 0.724 0.724 1.358) 1.701 2.808 ( 0.136 0.136 0.013) 0.193 2.814 ( -0.030 -0.030 -0.528) 0.530 2.815 ( 0.567 0.567 0.522) 0.957 2.819 ( 0.665 0.665 -0.718) 1.184 2.832 ( -0.150 -0.150 0.838) 0.864 2.842 ( -0.244 -0.244 -0.058) 0.350 2.850 ( -0.146 -0.146 0.450) 0.495 2.867 ( 0.984 0.984 0.086) 1.395 2.873 ( 0.582 0.582 -0.324) 0.885 2.883 ( -0.603 -0.603 0.473) 0.975 2.884 ( -0.476 -0.476 0.294) 0.735 2.910 ( -0.237 -0.237 0.121) 0.356 2.925 ( -0.824 -0.824 -0.404) 1.233 2.959 ( 0.394 0.394 -1.568) 1.664 2.960 ( 0.236 0.236 -1.176) 1.222 3.025 ( 8.495 8.495 7.083) 13.946 3.134 ( -0.661 -0.661 3.451) 3.575 3.166 ( 0.225 0.225 0.844) 0.902 3.180 ( 0.315 0.315 0.338) 0.559 3.182 ( 0.062 0.062 0.230) 0.246 3.189 ( 0.557 0.557 0.056) 0.790 3.413 ( 7.632 7.632 3.683) 11.404 3.699 ( -4.796 -4.796 8.409) 10.803 3.791 ( -4.699 -4.699 7.453) 9.985 4.121 ( -22.011 -22.011 7.644) 32.053 4.455 ( 11.414 11.414 -23.983) 28.909 4.707 ( -2.870 -2.870 -19.223) 19.647 4.725 ( -1.345 -1.345 -18.466) 18.563 4.936 ( -10.493 -10.493 -15.812) 21.684 5.547 ( 4.854 4.854 13.798) 15.411 5.590 ( 5.346 5.346 13.483) 15.458 5.697 ( -2.446 -2.446 15.464) 15.846 5.864 ( -0.102 -0.102 5.105) 5.107 5.875 ( 0.627 0.627 9.806) 9.846 6.092 ( 4.651 4.651 -2.792) 7.145 6.125 ( 5.690 5.690 2.159) 8.332 6.253 ( 4.175 4.175 -2.937) 6.595 6.271 ( 0.515 0.515 1.438) 1.612 6.311 ( -5.031 -5.031 -1.505) 7.272 6.356 ( 0.122 0.122 -2.756) 2.762 6.453 ( 2.657 2.657 2.338) 4.426 6.472 ( -1.986 -1.986 -0.213) 2.817 6.568 ( -1.025 -1.025 -1.393) 2.010 6.642 ( 2.562 2.562 -7.441) 8.276 6.762 ( -3.845 -3.845 -5.620) 7.820 6.775 ( -3.432 -3.432 -3.712) 6.110 6.825 ( -1.912 -1.912 -4.452) 5.209 6.978 ( 0.901 0.901 6.846) 6.963 7.036 ( 3.487 3.487 4.342) 6.570 7.127 ( 2.186 2.186 2.882) 4.226 7.162 ( -0.189 -0.189 3.715) 3.724 7.301 ( 1.336 1.336 -0.793) 2.049 7.373 ( -4.078 -4.078 -0.776) 5.819 7.409 ( -4.252 -4.252 -1.194) 6.131 7.599 ( -0.184 -0.184 -11.948) 11.951 7.889 ( 0.258 0.258 1.846) 1.881 7.898 ( 0.596 0.596 1.652) 1.854 7.960 ( 0.746 0.746 0.480) 1.160 7.975 ( -0.071 -0.071 0.809) 0.816 8.010 ( -1.150 -1.150 2.359) 2.865 8.078 ( 0.716 0.716 -2.651) 2.838 8.234 ( 1.736 1.736 2.205) 3.301 8.236 ( 2.497 2.497 2.435) 4.289 8.303 ( -0.831 -0.831 0.371) 1.232 8.315 ( -1.213 -1.213 1.289) 2.146 8.326 ( -0.321 -0.321 0.210) 0.501 8.381 ( 0.778 0.778 -1.897) 2.193 8.549 ( -0.414 -0.414 -0.355) 0.685 8.555 ( -0.959 -0.959 -0.571) 1.472 8.564 ( -0.253 -0.253 -1.096) 1.153 8.568 ( -0.648 -0.648 -1.163) 1.480 8.692 ( 0.299 0.299 3.223) 3.251 8.703 ( -0.066 -0.066 1.661) 1.663 8.723 ( 0.676 0.676 0.355) 1.020 8.736 ( 0.720 0.720 0.448) 1.113 8.745 ( -0.072 -0.072 0.720) 0.727 8.772 ( 0.991 0.991 0.018) 1.401 8.781 ( 1.116 1.116 -0.371) 1.621 8.783 ( 1.847 1.847 0.086) 2.614 8.803 ( 1.917 1.917 -0.310) 2.729 8.903 ( -2.305 -2.305 0.171) 3.265 8.906 ( -3.105 -3.105 0.217) 4.396 8.992 ( 0.297 0.297 -2.639) 2.672 9.003 ( -0.029 -0.029 -0.481) 0.483 9.010 ( -0.553 -0.553 -0.937) 1.220 9.022 ( 0.073 0.073 0.314) 0.331 9.025 ( -0.161 -0.161 0.114) 0.254 9.030 ( 0.061 0.061 -0.170) 0.191 9.031 ( -0.082 -0.082 -0.190) 0.223 10.551 ( 0.400 0.400 0.791) 0.973 10.552 ( 0.344 0.344 0.750) 0.893 10.566 ( 0.070 0.070 0.156) 0.185 10.573 ( 0.555 0.555 0.257) 0.826 10.574 ( 0.405 0.405 0.220) 0.614 10.585 ( 0.381 0.381 0.571) 0.785 10.595 ( 0.085 0.085 0.019) 0.122 10.606 ( 0.440 0.440 -0.239) 0.667 10.610 ( -0.370 -0.370 0.266) 0.587 10.619 ( -0.055 -0.055 -0.064) 0.100 10.620 ( -0.734 -0.734 -0.553) 1.176 10.630 ( -0.494 -0.494 0.011) 0.699 10.642 ( -0.431 -0.431 -0.694) 0.923 10.648 ( 0.099 0.099 -0.622) 0.638 10.653 ( -0.452 -0.452 -0.392) 0.750 10.664 ( -0.413 -0.413 -0.798) 0.989 10.839 ( 0.492 0.492 0.460) 0.834 10.846 ( 0.010 0.010 0.626) 0.626 10.863 ( 0.243 0.243 0.136) 0.369 10.874 ( -0.701 -0.701 0.474) 1.098 10.887 ( 0.889 0.889 -0.221) 1.277 10.901 ( -0.002 -0.002 -0.658) 0.658 10.922 ( 0.186 0.186 -0.334) 0.425 10.940 ( -1.214 -1.214 -0.619) 1.825 ======================= Grid point 62 (10/10) ======================= q-point: ( 0.40 0.40 0.40) 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 3.684 3.684 3.684) 6.380 1.470 ( 3.684 3.684 3.684) 6.380 1.504 ( -0.062 -0.062 -0.062) 0.108 1.504 ( -0.062 -0.062 -0.062) 0.108 1.532 ( -0.042 -0.042 -0.042) 0.072 1.532 ( -0.042 -0.042 -0.042) 0.072 1.536 ( 0.095 0.095 0.095) 0.165 1.559 ( -0.423 -0.423 -0.423) 0.732 1.572 ( -0.827 -0.827 -0.827) 1.433 1.572 ( -0.827 -0.827 -0.827) 1.433 1.691 ( 4.894 4.894 4.894) 8.476 1.691 ( 4.894 4.894 4.894) 8.476 1.695 ( 0.921 0.921 0.921) 1.595 1.698 ( 0.743 0.743 0.743) 1.287 1.735 ( 1.565 1.565 1.565) 2.710 1.907 ( -1.212 -1.212 -1.212) 2.100 1.907 ( -1.212 -1.212 -1.212) 2.100 1.907 ( 0.456 0.456 0.456) 0.789 1.981 ( 0.678 0.678 0.678) 1.175 1.981 ( 0.678 0.678 0.678) 1.175 2.065 ( -0.531 -0.531 -0.531) 0.919 2.065 ( -0.531 -0.531 -0.531) 0.919 2.073 ( -5.045 -5.045 -5.045) 8.738 2.084 ( -2.498 -2.498 -2.498) 4.326 2.155 ( -0.484 -0.484 -0.484) 0.838 2.155 ( -0.484 -0.484 -0.484) 0.838 2.182 ( -2.569 -2.569 -2.569) 4.450 2.182 ( -2.569 -2.569 -2.569) 4.450 2.346 ( 0.400 0.400 0.400) 0.693 2.346 ( 0.400 0.400 0.400) 0.693 2.347 ( 0.717 0.717 0.717) 1.242 2.396 ( -0.672 -0.672 -0.672) 1.164 2.410 ( -1.195 -1.195 -1.195) 2.070 2.410 ( -1.195 -1.195 -1.195) 2.070 2.514 ( 0.602 0.602 0.602) 1.043 2.514 ( 0.602 0.602 0.602) 1.043 2.518 ( 0.402 0.402 0.402) 0.696 2.541 ( 0.497 0.497 0.497) 0.861 2.567 ( -1.290 -1.290 -1.290) 2.235 2.567 ( -1.290 -1.290 -1.290) 2.235 2.715 ( 1.689 1.689 1.689) 2.925 2.719 ( 1.118 1.118 1.118) 1.936 2.719 ( 1.118 1.118 1.118) 1.936 2.736 ( 1.173 1.173 1.173) 2.032 2.760 ( 0.240 0.240 0.240) 0.416 2.760 ( 0.240 0.240 0.240) 0.416 2.782 ( -0.313 -0.313 -0.313) 0.542 2.783 ( -0.480 -0.480 -0.480) 0.832 2.783 ( -0.480 -0.480 -0.480) 0.832 2.798 ( -0.489 -0.489 -0.489) 0.847 2.798 ( -0.489 -0.489 -0.489) 0.847 2.803 ( -0.572 -0.572 -0.572) 0.991 2.850 ( 1.427 1.427 1.427) 2.472 2.856 ( 0.481 0.481 0.481) 0.834 2.856 ( 0.481 0.481 0.481) 0.834 2.862 ( 1.102 1.102 1.102) 1.909 2.867 ( 0.408 0.408 0.408) 0.707 2.867 ( 0.408 0.408 0.408) 0.707 2.884 ( -0.322 -0.322 -0.322) 0.558 2.884 ( -0.322 -0.322 -0.322) 0.558 2.908 ( -1.057 -1.057 -1.057) 1.831 2.908 ( -1.057 -1.057 -1.057) 1.831 2.937 ( -0.075 -0.075 -0.075) 0.129 2.943 ( -0.496 -0.496 -0.496) 0.860 3.147 ( 4.000 4.000 4.000) 6.928 3.179 ( 0.496 0.496 0.496) 0.860 3.179 ( 0.496 0.496 0.496) 0.860 3.188 ( 0.201 0.201 0.201) 0.348 3.188 ( 0.208 0.208 0.208) 0.360 3.188 ( 0.215 0.215 0.215) 0.372 3.582 ( 15.110 15.110 15.110) 26.172 3.948 ( 2.842 2.842 2.842) 4.922 3.948 ( 2.842 2.842 2.842) 4.922 4.033 ( 1.489 1.489 1.489) 2.579 4.324 ( -9.031 -9.031 -9.031) 15.642 4.324 ( -9.031 -9.031 -9.031) 15.642 4.333 ( -8.453 -8.453 -8.453) 14.641 4.620 ( -16.462 -16.462 -16.462) 28.514 5.790 ( 8.268 8.268 8.268) 14.321 5.790 ( 8.268 8.268 8.268) 14.321 5.907 ( 3.540 3.540 3.540) 6.131 5.987 ( 2.449 2.449 2.449) 4.242 5.987 ( 2.449 2.449 2.449) 4.242 6.015 ( -0.621 -0.621 -0.621) 1.076 6.206 ( 1.873 1.873 1.873) 3.244 6.206 ( 1.873 1.873 1.873) 3.244 6.271 ( -3.217 -3.217 -3.217) 5.573 6.271 ( -3.217 -3.217 -3.217) 5.573 6.371 ( 5.313 5.313 5.313) 9.202 6.492 ( -0.813 -0.813 -0.813) 1.408 6.492 ( -0.813 -0.813 -0.813) 1.408 6.503 ( 1.811 1.811 1.811) 3.137 6.557 ( -0.513 -0.513 -0.513) 0.888 6.674 ( -4.828 -4.828 -4.828) 8.362 6.674 ( -4.828 -4.828 -4.828) 8.362 6.709 ( -5.228 -5.228 -5.228) 9.055 7.119 ( 4.689 4.689 4.689) 8.122 7.119 ( 4.689 4.689 4.689) 8.122 7.174 ( 2.657 2.657 2.657) 4.602 7.222 ( 1.597 1.597 1.597) 2.766 7.285 ( -0.351 -0.351 -0.351) 0.608 7.353 ( -3.597 -3.597 -3.597) 6.230 7.380 ( -4.194 -4.194 -4.194) 7.265 7.380 ( -4.194 -4.194 -4.194) 7.265 7.931 ( 1.683 1.683 1.683) 2.916 7.931 ( 1.683 1.683 1.683) 2.916 7.966 ( 0.596 0.596 0.596) 1.032 7.990 ( 0.043 0.043 0.043) 0.075 8.026 ( -1.117 -1.117 -1.117) 1.935 8.026 ( -1.117 -1.117 -1.117) 1.935 8.278 ( 1.782 1.782 1.782) 3.086 8.278 ( 1.782 1.782 1.782) 3.086 8.306 ( 0.069 0.069 0.069) 0.119 8.335 ( -0.357 -0.357 -0.357) 0.618 8.335 ( -0.357 -0.357 -0.357) 0.618 8.338 ( -0.646 -0.646 -0.646) 1.119 8.543 ( -0.389 -0.389 -0.389) 0.673 8.543 ( -0.389 -0.389 -0.389) 0.673 8.546 ( -0.645 -0.645 -0.645) 1.116 8.546 ( -0.645 -0.645 -0.645) 1.116 8.731 ( 0.737 0.737 0.737) 1.277 8.731 ( 0.737 0.737 0.737) 1.277 8.743 ( 0.493 0.493 0.493) 0.854 8.756 ( 0.053 0.053 0.053) 0.092 8.769 ( -0.283 -0.283 -0.283) 0.491 8.769 ( -0.283 -0.283 -0.283) 0.491 8.783 ( 2.388 2.388 2.388) 4.136 8.795 ( 1.777 1.777 1.777) 3.079 8.795 ( 1.777 1.777 1.777) 3.079 8.906 ( -1.497 -1.497 -1.497) 2.593 8.909 ( -1.898 -1.898 -1.898) 3.288 8.909 ( -1.898 -1.898 -1.898) 3.288 8.995 ( -0.199 -0.199 -0.199) 0.345 8.998 ( -0.449 -0.449 -0.449) 0.777 9.027 ( 0.072 0.072 0.072) 0.125 9.027 ( 0.072 0.072 0.072) 0.125 9.028 ( -0.044 -0.044 -0.044) 0.077 9.028 ( -0.044 -0.044 -0.044) 0.077 10.567 ( 0.666 0.666 0.666) 1.154 10.567 ( 0.666 0.666 0.666) 1.154 10.575 ( 0.243 0.243 0.243) 0.421 10.579 ( 0.394 0.394 0.394) 0.682 10.579 ( 0.394 0.394 0.394) 0.682 10.592 ( -0.303 -0.303 -0.303) 0.524 10.599 ( 0.308 0.308 0.308) 0.534 10.599 ( 0.308 0.308 0.308) 0.534 10.610 ( -0.482 -0.482 -0.482) 0.835 10.610 ( -0.482 -0.482 -0.482) 0.835 10.622 ( 0.259 0.259 0.259) 0.449 10.627 ( -0.330 -0.330 -0.330) 0.571 10.627 ( -0.330 -0.330 -0.330) 0.571 10.637 ( -0.284 -0.284 -0.284) 0.493 10.646 ( -0.609 -0.609 -0.609) 1.054 10.646 ( -0.609 -0.609 -0.609) 1.054 10.851 ( 0.699 0.699 0.699) 1.211 10.863 ( 0.349 0.349 0.349) 0.605 10.863 ( 0.349 0.349 0.349) 0.605 10.884 ( -0.356 -0.356 -0.356) 0.617 10.884 ( -0.356 -0.356 -0.356) 0.617 10.885 ( 0.049 0.049 0.049) 0.086 10.916 ( -0.021 -0.021 -0.021) 0.037 10.925 ( -0.800 -0.800 -0.800) 1.386 =================== 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 3/20250 10.0 561.039 561.039 561.039 0.000 0.000 0.000 3/20250 20.0 114.697 114.697 114.697 0.000 0.000 0.000 3/20250 30.0 55.260 55.260 55.260 0.000 0.000 0.000 3/20250 40.0 36.418 36.418 36.418 0.000 0.000 0.000 3/20250 50.0 27.686 27.686 27.686 0.000 0.000 0.000 3/20250 60.0 22.583 22.583 22.583 0.000 0.000 0.000 3/20250 70.0 19.157 19.157 19.157 0.000 0.000 0.000 3/20250 80.0 16.660 16.660 16.660 0.000 0.000 0.000 3/20250 90.0 14.747 14.747 14.747 0.000 0.000 0.000 3/20250 100.0 13.230 13.230 13.230 0.000 0.000 0.000 3/20250 110.0 11.997 11.997 11.997 0.000 0.000 0.000 3/20250 120.0 10.977 10.977 10.977 0.000 0.000 0.000 3/20250 130.0 10.118 10.118 10.118 0.000 0.000 0.000 3/20250 140.0 9.385 9.385 9.385 0.000 0.000 0.000 3/20250 150.0 8.753 8.753 8.753 0.000 0.000 0.000 3/20250 160.0 8.202 8.202 8.202 0.000 0.000 0.000 3/20250 170.0 7.717 7.717 7.717 0.000 0.000 0.000 3/20250 180.0 7.288 7.288 7.288 0.000 0.000 0.000 3/20250 190.0 6.905 6.905 6.905 0.000 0.000 0.000 3/20250 200.0 6.560 6.560 6.560 0.000 0.000 0.000 3/20250 210.0 6.250 6.250 6.250 0.000 0.000 0.000 3/20250 220.0 5.967 5.967 5.967 0.000 0.000 0.000 3/20250 230.0 5.710 5.710 5.710 0.000 0.000 0.000 3/20250 240.0 5.475 5.475 5.475 0.000 0.000 0.000 3/20250 250.0 5.258 5.258 5.258 0.000 0.000 0.000 3/20250 260.0 5.058 5.058 5.058 0.000 0.000 0.000 3/20250 270.0 4.873 4.873 4.873 0.000 0.000 0.000 3/20250 280.0 4.702 4.702 4.702 0.000 0.000 0.000 3/20250 290.0 4.542 4.542 4.542 0.000 0.000 0.000 3/20250 300.0 4.393 4.393 4.393 0.000 0.000 0.000 3/20250 310.0 4.253 4.253 4.253 0.000 0.000 0.000 3/20250 320.0 4.123 4.123 4.123 0.000 0.000 0.000 3/20250 330.0 4.000 4.000 4.000 0.000 0.000 0.000 3/20250 340.0 3.884 3.884 3.884 0.000 0.000 0.000 3/20250 350.0 3.775 3.775 3.775 0.000 0.000 0.000 3/20250 360.0 3.672 3.672 3.672 0.000 0.000 0.000 3/20250 370.0 3.575 3.575 3.575 0.000 0.000 0.000 3/20250 380.0 3.482 3.482 3.482 0.000 0.000 0.000 3/20250 390.0 3.395 3.395 3.395 0.000 0.000 0.000 3/20250 400.0 3.311 3.311 3.311 0.000 0.000 0.000 3/20250 410.0 3.232 3.232 3.232 0.000 0.000 0.000 3/20250 420.0 3.156 3.156 3.156 0.000 0.000 0.000 3/20250 430.0 3.084 3.084 3.084 0.000 0.000 0.000 3/20250 440.0 3.016 3.016 3.016 0.000 0.000 0.000 3/20250 450.0 2.950 2.950 2.950 0.000 0.000 0.000 3/20250 460.0 2.887 2.887 2.887 0.000 0.000 0.000 3/20250 470.0 2.827 2.827 2.827 0.000 0.000 0.000 3/20250 480.0 2.769 2.769 2.769 0.000 0.000 0.000 3/20250 490.0 2.713 2.713 2.713 0.000 0.000 0.000 3/20250 500.0 2.660 2.660 2.660 0.000 0.000 0.000 3/20250 510.0 2.609 2.609 2.609 0.000 0.000 0.000 3/20250 520.0 2.560 2.560 2.560 0.000 0.000 0.000 3/20250 530.0 2.512 2.512 2.512 0.000 0.000 0.000 3/20250 540.0 2.467 2.467 2.467 0.000 0.000 0.000 3/20250 550.0 2.423 2.423 2.423 0.000 0.000 0.000 3/20250 560.0 2.380 2.380 2.380 0.000 0.000 0.000 3/20250 570.0 2.339 2.339 2.339 0.000 0.000 0.000 3/20250 580.0 2.300 2.300 2.300 0.000 0.000 0.000 3/20250 590.0 2.261 2.261 2.261 0.000 0.000 0.000 3/20250 600.0 2.224 2.224 2.224 0.000 0.000 0.000 3/20250 610.0 2.189 2.189 2.189 0.000 0.000 0.000 3/20250 620.0 2.154 2.154 2.154 0.000 0.000 0.000 3/20250 630.0 2.120 2.120 2.120 0.000 0.000 0.000 3/20250 640.0 2.088 2.088 2.088 0.000 0.000 0.000 3/20250 650.0 2.056 2.056 2.056 0.000 0.000 0.000 3/20250 660.0 2.026 2.026 2.026 0.000 0.000 0.000 3/20250 670.0 1.996 1.996 1.996 0.000 0.000 0.000 3/20250 680.0 1.967 1.967 1.967 0.000 0.000 0.000 3/20250 690.0 1.939 1.939 1.939 0.000 0.000 0.000 3/20250 700.0 1.912 1.912 1.912 0.000 0.000 0.000 3/20250 710.0 1.885 1.885 1.885 0.000 0.000 0.000 3/20250 720.0 1.860 1.860 1.860 0.000 0.000 0.000 3/20250 730.0 1.835 1.835 1.835 0.000 0.000 0.000 3/20250 740.0 1.810 1.810 1.810 0.000 0.000 0.000 3/20250 750.0 1.787 1.787 1.787 0.000 0.000 0.000 3/20250 760.0 1.763 1.763 1.763 0.000 0.000 0.000 3/20250 770.0 1.741 1.741 1.741 0.000 0.000 0.000 3/20250 780.0 1.719 1.719 1.719 0.000 0.000 0.000 3/20250 790.0 1.698 1.698 1.698 0.000 0.000 0.000 3/20250 800.0 1.677 1.677 1.677 0.000 0.000 0.000 3/20250 810.0 1.656 1.656 1.656 0.000 0.000 0.000 3/20250 820.0 1.636 1.636 1.636 0.000 0.000 0.000 3/20250 830.0 1.617 1.617 1.617 0.000 0.000 0.000 3/20250 840.0 1.598 1.598 1.598 0.000 0.000 0.000 3/20250 850.0 1.580 1.580 1.580 0.000 0.000 0.000 3/20250 860.0 1.562 1.562 1.562 0.000 0.000 0.000 3/20250 870.0 1.544 1.544 1.544 0.000 0.000 0.000 3/20250 880.0 1.527 1.527 1.527 0.000 0.000 0.000 3/20250 890.0 1.510 1.510 1.510 0.000 0.000 0.000 3/20250 900.0 1.493 1.493 1.493 0.000 0.000 0.000 3/20250 910.0 1.477 1.477 1.477 0.000 0.000 0.000 3/20250 920.0 1.461 1.461 1.461 0.000 0.000 0.000 3/20250 930.0 1.446 1.446 1.446 0.000 0.000 0.000 3/20250 940.0 1.431 1.431 1.431 0.000 0.000 0.000 3/20250 950.0 1.416 1.416 1.416 0.000 0.000 0.000 3/20250 960.0 1.401 1.401 1.401 0.000 0.000 0.000 3/20250 970.0 1.387 1.387 1.387 0.000 0.000 0.000 3/20250 980.0 1.373 1.373 1.373 0.000 0.000 0.000 3/20250 990.0 1.359 1.359 1.359 0.000 0.000 0.000 3/20250 1000.0 1.346 1.346 1.346 0.000 0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:30:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|