----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:21:34]------------------------- 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: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.125585310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.125585310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.125585310000000 Atomic positions (fractional): *1 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 2 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 3 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 4 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 *5 Hg 0.69999377227514 0.95007416227905 0.31863471758639 200.590 6 Hg 0.19999377227514 0.54992583772095 0.68136528241361 200.590 7 Hg 0.81863471758639 0.69999377227514 0.54992583772095 200.590 8 Hg 0.54992583772095 0.81863471758639 0.69999377227514 200.590 9 Hg 0.69999377227514 0.54992583772095 0.81863471758639 200.590 10 Hg 0.45007416227905 0.31863471758639 0.80000622772486 200.590 11 Hg 0.54992583772095 0.68136528241361 0.19999377227514 200.590 12 Hg 0.68136528241361 0.19999377227514 0.54992583772095 200.590 13 Hg 0.04992583772095 0.81863471758639 0.80000622772486 200.590 14 Hg 0.30000622772486 0.45007416227905 0.18136528241361 200.590 15 Hg 0.80000622772486 0.45007416227905 0.31863471758639 200.590 16 Hg 0.30000622772486 0.04992583772095 0.68136528241361 200.590 17 Hg 0.95007416227905 0.31863471758639 0.69999377227514 200.590 18 Hg 0.18136528241361 0.19999377227514 0.95007416227905 200.590 19 Hg 0.81863471758639 0.80000622772486 0.04992583772095 200.590 20 Hg 0.04992583772095 0.68136528241361 0.30000622772486 200.590 21 Hg 0.31863471758639 0.69999377227514 0.95007416227905 200.590 22 Hg 0.18136528241361 0.30000622772486 0.45007416227905 200.590 23 Hg 0.80000622772486 0.04992583772095 0.81863471758639 200.590 24 Hg 0.45007416227905 0.18136528241361 0.30000622772486 200.590 25 Hg 0.19999377227514 0.95007416227905 0.18136528241361 200.590 26 Hg 0.68136528241361 0.30000622772486 0.04992583772095 200.590 27 Hg 0.31863471758639 0.80000622772486 0.45007416227905 200.590 28 Hg 0.95007416227905 0.18136528241361 0.19999377227514 200.590 *29 As 0.73643989064789 0.73643989064789 0.73643989064789 74.922 *30 As 0.64738073854279 0.14738073854279 0.35261926145721 74.922 31 As 0.26356010935211 0.26356010935211 0.26356010935211 74.922 32 As 0.76356010935211 0.23643989064789 0.73643989064789 74.922 33 As 0.85261926145721 0.85261926145721 0.85261926145721 74.922 34 As 0.35261926145721 0.64738073854279 0.14738073854279 74.922 35 As 0.23643989064789 0.76356010935211 0.26356010935211 74.922 36 As 0.14738073854279 0.35261926145721 0.64738073854279 74.922 37 As 0.23643989064789 0.73643989064789 0.76356010935211 74.922 38 As 0.26356010935211 0.23643989064789 0.76356010935211 74.922 39 As 0.76356010935211 0.26356010935211 0.23643989064789 74.922 40 As 0.85261926145721 0.64738073854279 0.35261926145721 74.922 41 As 0.14738073854279 0.14738073854279 0.14738073854279 74.922 42 As 0.64738073854279 0.35261926145721 0.85261926145721 74.922 43 As 0.73643989064789 0.76356010935211 0.23643989064789 74.922 44 As 0.35261926145721 0.85261926145721 0.64738073854279 74.922 *45 Cl 0.30142622670793 0.54131055601330 0.45078895113800 35.453 46 Cl 0.04131055601330 0.45078895113800 0.19857377329207 35.453 47 Cl 0.69857377329207 0.04131055601330 0.04921104886200 35.453 *48 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 49 Cl 0.45868944398670 0.95078895113800 0.19857377329207 35.453 50 Cl 0.19857377329207 0.45868944398670 0.95078895113800 35.453 51 Cl 0.45078895113800 0.19857377329207 0.04131055601330 35.453 52 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 53 Cl 0.95868944398670 0.95078895113800 0.30142622670793 35.453 54 Cl 0.45078895113800 0.30142622670793 0.54131055601330 35.453 55 Cl 0.80142622670793 0.54131055601330 0.04921104886200 35.453 56 Cl 0.04921104886200 0.69857377329207 0.04131055601330 35.453 57 Cl 0.54921104886200 0.69857377329207 0.45868944398670 35.453 58 Cl 0.95078895113800 0.30142622670793 0.95868944398670 35.453 59 Cl 0.69857377329207 0.45868944398670 0.54921104886200 35.453 60 Cl 0.80142622670793 0.95868944398670 0.54921104886200 35.453 61 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 62 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 63 Cl 0.54131055601330 0.04921104886200 0.80142622670793 35.453 64 Cl 0.30142622670793 0.95868944398670 0.95078895113800 35.453 65 Cl 0.04131055601330 0.04921104886200 0.69857377329207 35.453 66 Cl 0.95078895113800 0.19857377329207 0.45868944398670 35.453 67 Cl 0.19857377329207 0.04131055601330 0.45078895113800 35.453 68 Cl 0.54131055601330 0.45078895113800 0.30142622670793 35.453 69 Cl 0.04921104886200 0.80142622670793 0.54131055601330 35.453 70 Cl 0.54921104886200 0.80142622670793 0.95868944398670 35.453 71 Cl 0.95868944398670 0.54921104886200 0.80142622670793 35.453 72 Cl 0.45868944398670 0.54921104886200 0.69857377329207 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.125585310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.125585310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.125585310000000 Atomic positions (fractional): *1 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 1 2 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 2 3 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 3 4 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *5 Hg 0.69999377227514 0.95007416227905 0.31863471758639 200.590 > 5 6 Hg 0.19999377227514 0.54992583772095 0.68136528241361 200.590 > 6 7 Hg 0.81863471758639 0.69999377227514 0.54992583772095 200.590 > 7 8 Hg 0.54992583772095 0.81863471758639 0.69999377227514 200.590 > 8 9 Hg 0.69999377227514 0.54992583772095 0.81863471758639 200.590 > 9 10 Hg 0.45007416227905 0.31863471758639 0.80000622772486 200.590 > 10 11 Hg 0.54992583772095 0.68136528241361 0.19999377227514 200.590 > 11 12 Hg 0.68136528241361 0.19999377227514 0.54992583772095 200.590 > 12 13 Hg 0.04992583772095 0.81863471758639 0.80000622772486 200.590 > 13 14 Hg 0.30000622772486 0.45007416227905 0.18136528241361 200.590 > 14 15 Hg 0.80000622772486 0.45007416227905 0.31863471758639 200.590 > 15 16 Hg 0.30000622772486 0.04992583772095 0.68136528241361 200.590 > 16 17 Hg 0.95007416227905 0.31863471758639 0.69999377227514 200.590 > 17 18 Hg 0.18136528241361 0.19999377227514 0.95007416227905 200.590 > 18 19 Hg 0.81863471758639 0.80000622772486 0.04992583772095 200.590 > 19 20 Hg 0.04992583772095 0.68136528241361 0.30000622772486 200.590 > 20 21 Hg 0.31863471758639 0.69999377227514 0.95007416227905 200.590 > 21 22 Hg 0.18136528241361 0.30000622772486 0.45007416227905 200.590 > 22 23 Hg 0.80000622772486 0.04992583772095 0.81863471758639 200.590 > 23 24 Hg 0.45007416227905 0.18136528241361 0.30000622772486 200.590 > 24 25 Hg 0.19999377227514 0.95007416227905 0.18136528241361 200.590 > 25 26 Hg 0.68136528241361 0.30000622772486 0.04992583772095 200.590 > 26 27 Hg 0.31863471758639 0.80000622772486 0.45007416227905 200.590 > 27 28 Hg 0.95007416227905 0.18136528241361 0.19999377227514 200.590 > 28 *29 As 0.73643989064789 0.73643989064789 0.73643989064789 74.922 > 29 *30 As 0.64738073854279 0.14738073854279 0.35261926145721 74.922 > 30 31 As 0.26356010935211 0.26356010935211 0.26356010935211 74.922 > 31 32 As 0.76356010935211 0.23643989064789 0.73643989064789 74.922 > 32 33 As 0.85261926145721 0.85261926145721 0.85261926145721 74.922 > 33 34 As 0.35261926145721 0.64738073854279 0.14738073854279 74.922 > 34 35 As 0.23643989064789 0.76356010935211 0.26356010935211 74.922 > 35 36 As 0.14738073854279 0.35261926145721 0.64738073854279 74.922 > 36 37 As 0.23643989064789 0.73643989064789 0.76356010935211 74.922 > 37 38 As 0.26356010935211 0.23643989064789 0.76356010935211 74.922 > 38 39 As 0.76356010935211 0.26356010935211 0.23643989064789 74.922 > 39 40 As 0.85261926145721 0.64738073854279 0.35261926145721 74.922 > 40 41 As 0.14738073854279 0.14738073854279 0.14738073854279 74.922 > 41 42 As 0.64738073854279 0.35261926145721 0.85261926145721 74.922 > 42 43 As 0.73643989064789 0.76356010935211 0.23643989064789 74.922 > 43 44 As 0.35261926145721 0.85261926145721 0.64738073854279 74.922 > 44 *45 Cl 0.30142622670793 0.54131055601330 0.45078895113800 35.453 > 45 46 Cl 0.04131055601330 0.45078895113800 0.19857377329207 35.453 > 46 47 Cl 0.69857377329207 0.04131055601330 0.04921104886200 35.453 > 47 *48 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 48 49 Cl 0.45868944398670 0.95078895113800 0.19857377329207 35.453 > 49 50 Cl 0.19857377329207 0.45868944398670 0.95078895113800 35.453 > 50 51 Cl 0.45078895113800 0.19857377329207 0.04131055601330 35.453 > 51 52 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 52 53 Cl 0.95868944398670 0.95078895113800 0.30142622670793 35.453 > 53 54 Cl 0.45078895113800 0.30142622670793 0.54131055601330 35.453 > 54 55 Cl 0.80142622670793 0.54131055601330 0.04921104886200 35.453 > 55 56 Cl 0.04921104886200 0.69857377329207 0.04131055601330 35.453 > 56 57 Cl 0.54921104886200 0.69857377329207 0.45868944398670 35.453 > 57 58 Cl 0.95078895113800 0.30142622670793 0.95868944398670 35.453 > 58 59 Cl 0.69857377329207 0.45868944398670 0.54921104886200 35.453 > 59 60 Cl 0.80142622670793 0.95868944398670 0.54921104886200 35.453 > 60 61 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 61 62 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 62 63 Cl 0.54131055601330 0.04921104886200 0.80142622670793 35.453 > 63 64 Cl 0.30142622670793 0.95868944398670 0.95078895113800 35.453 > 64 65 Cl 0.04131055601330 0.04921104886200 0.69857377329207 35.453 > 65 66 Cl 0.95078895113800 0.19857377329207 0.45868944398670 35.453 > 66 67 Cl 0.19857377329207 0.04131055601330 0.45078895113800 35.453 > 67 68 Cl 0.54131055601330 0.45078895113800 0.30142622670793 35.453 > 68 69 Cl 0.04921104886200 0.80142622670793 0.54131055601330 35.453 > 69 70 Cl 0.54921104886200 0.80142622670793 0.95868944398670 35.453 > 70 71 Cl 0.95868944398670 0.54921104886200 0.80142622670793 35.453 > 71 72 Cl 0.45868944398670 0.54921104886200 0.69857377329207 35.453 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.125585310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.125585310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.125585310000000 Atomic positions (fractional): *1 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 1 2 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 2 3 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 3 4 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 4 *5 Hg 0.69999377227514 0.95007416227905 0.31863471758639 200.590 > 5 6 Hg 0.19999377227514 0.54992583772095 0.68136528241361 200.590 > 6 7 Hg 0.81863471758639 0.69999377227514 0.54992583772095 200.590 > 7 8 Hg 0.54992583772095 0.81863471758639 0.69999377227514 200.590 > 8 9 Hg 0.69999377227514 0.54992583772095 0.81863471758639 200.590 > 9 10 Hg 0.45007416227905 0.31863471758639 0.80000622772486 200.590 > 10 11 Hg 0.54992583772095 0.68136528241361 0.19999377227514 200.590 > 11 12 Hg 0.68136528241361 0.19999377227514 0.54992583772095 200.590 > 12 13 Hg 0.04992583772095 0.81863471758639 0.80000622772486 200.590 > 13 14 Hg 0.30000622772486 0.45007416227905 0.18136528241361 200.590 > 14 15 Hg 0.80000622772486 0.45007416227905 0.31863471758639 200.590 > 15 16 Hg 0.30000622772486 0.04992583772095 0.68136528241361 200.590 > 16 17 Hg 0.95007416227905 0.31863471758639 0.69999377227514 200.590 > 17 18 Hg 0.18136528241361 0.19999377227514 0.95007416227905 200.590 > 18 19 Hg 0.81863471758639 0.80000622772486 0.04992583772095 200.590 > 19 20 Hg 0.04992583772095 0.68136528241361 0.30000622772486 200.590 > 20 21 Hg 0.31863471758639 0.69999377227514 0.95007416227905 200.590 > 21 22 Hg 0.18136528241361 0.30000622772486 0.45007416227905 200.590 > 22 23 Hg 0.80000622772486 0.04992583772095 0.81863471758639 200.590 > 23 24 Hg 0.45007416227905 0.18136528241361 0.30000622772486 200.590 > 24 25 Hg 0.19999377227514 0.95007416227905 0.18136528241361 200.590 > 25 26 Hg 0.68136528241361 0.30000622772486 0.04992583772095 200.590 > 26 27 Hg 0.31863471758639 0.80000622772486 0.45007416227905 200.590 > 27 28 Hg 0.95007416227905 0.18136528241361 0.19999377227514 200.590 > 28 *29 As 0.73643989064789 0.73643989064789 0.73643989064789 74.922 > 29 *30 As 0.64738073854279 0.14738073854279 0.35261926145721 74.922 > 30 31 As 0.26356010935211 0.26356010935211 0.26356010935211 74.922 > 31 32 As 0.76356010935211 0.23643989064789 0.73643989064789 74.922 > 32 33 As 0.85261926145721 0.85261926145721 0.85261926145721 74.922 > 33 34 As 0.35261926145721 0.64738073854279 0.14738073854279 74.922 > 34 35 As 0.23643989064789 0.76356010935211 0.26356010935211 74.922 > 35 36 As 0.14738073854279 0.35261926145721 0.64738073854279 74.922 > 36 37 As 0.23643989064789 0.73643989064789 0.76356010935211 74.922 > 37 38 As 0.26356010935211 0.23643989064789 0.76356010935211 74.922 > 38 39 As 0.76356010935211 0.26356010935211 0.23643989064789 74.922 > 39 40 As 0.85261926145721 0.64738073854279 0.35261926145721 74.922 > 40 41 As 0.14738073854279 0.14738073854279 0.14738073854279 74.922 > 41 42 As 0.64738073854279 0.35261926145721 0.85261926145721 74.922 > 42 43 As 0.73643989064789 0.76356010935211 0.23643989064789 74.922 > 43 44 As 0.35261926145721 0.85261926145721 0.64738073854279 74.922 > 44 *45 Cl 0.30142622670793 0.54131055601330 0.45078895113800 35.453 > 45 46 Cl 0.04131055601330 0.45078895113800 0.19857377329207 35.453 > 46 47 Cl 0.69857377329207 0.04131055601330 0.04921104886200 35.453 > 47 *48 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 48 49 Cl 0.45868944398670 0.95078895113800 0.19857377329207 35.453 > 49 50 Cl 0.19857377329207 0.45868944398670 0.95078895113800 35.453 > 50 51 Cl 0.45078895113800 0.19857377329207 0.04131055601330 35.453 > 51 52 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 52 53 Cl 0.95868944398670 0.95078895113800 0.30142622670793 35.453 > 53 54 Cl 0.45078895113800 0.30142622670793 0.54131055601330 35.453 > 54 55 Cl 0.80142622670793 0.54131055601330 0.04921104886200 35.453 > 55 56 Cl 0.04921104886200 0.69857377329207 0.04131055601330 35.453 > 56 57 Cl 0.54921104886200 0.69857377329207 0.45868944398670 35.453 > 57 58 Cl 0.95078895113800 0.30142622670793 0.95868944398670 35.453 > 58 59 Cl 0.69857377329207 0.45868944398670 0.54921104886200 35.453 > 59 60 Cl 0.80142622670793 0.95868944398670 0.54921104886200 35.453 > 60 61 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 61 62 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 62 63 Cl 0.54131055601330 0.04921104886200 0.80142622670793 35.453 > 63 64 Cl 0.30142622670793 0.95868944398670 0.95078895113800 35.453 > 64 65 Cl 0.04131055601330 0.04921104886200 0.69857377329207 35.453 > 65 66 Cl 0.95078895113800 0.19857377329207 0.45868944398670 35.453 > 66 67 Cl 0.19857377329207 0.04131055601330 0.45078895113800 35.453 > 67 68 Cl 0.54131055601330 0.45078895113800 0.30142622670793 35.453 > 68 69 Cl 0.04921104886200 0.80142622670793 0.54131055601330 35.453 > 69 70 Cl 0.54921104886200 0.80142622670793 0.95868944398670 35.453 > 70 71 Cl 0.95868944398670 0.54921104886200 0.80142622670793 35.453 > 71 72 Cl 0.45868944398670 0.54921104886200 0.69857377329207 35.453 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4222810 0.0000000 0.0000000 0.0000000 8.4222810 0.0000000 0.0000000 0.0000000 8.4222810 -------------------------- Born effective charges -------------------------- 1 In 3.4646298 0.1570074 0.0680737 0.0680737 3.4646298 -0.1570074 0.1570074 -0.0680737 3.4646298 2 In 3.4646298 0.1570074 -0.0680737 0.0680737 3.4646298 0.1570074 -0.1570074 0.0680737 3.4646298 3 In 3.4646298 -0.1570074 -0.0680737 -0.0680737 3.4646298 -0.1570074 -0.1570074 -0.0680737 3.4646298 4 In 3.4646298 -0.1570074 0.0680737 -0.0680737 3.4646298 0.1570074 0.1570074 0.0680737 3.4646298 5 Hg 1.1213512 -0.4624276 0.0154174 -0.3219483 2.2525812 0.5411499 0.0215732 0.6047539 1.1002992 6 Hg 1.1213512 0.4624276 -0.0154174 0.3219483 2.2525812 0.5411499 -0.0215732 0.6047539 1.1002992 7 Hg 1.1002992 0.0215732 -0.6047539 0.0154174 1.1213512 0.4624276 -0.5411499 0.3219483 2.2525812 8 Hg 2.2525812 -0.5411499 0.3219483 -0.6047539 1.1002992 0.0215732 0.4624276 0.0154174 1.1213512 9 Hg 1.1213512 0.4624276 0.0154174 0.3219483 2.2525812 -0.5411499 0.0215732 -0.6047539 1.1002992 10 Hg 2.2525812 0.5411499 0.3219483 0.6047539 1.1002992 -0.0215732 0.4624276 -0.0154174 1.1213512 11 Hg 2.2525812 0.5411499 0.3219483 0.6047539 1.1002992 -0.0215732 0.4624276 -0.0154174 1.1213512 12 Hg 1.1002992 -0.0215732 0.6047539 -0.0154174 1.1213512 0.4624276 0.5411499 0.3219483 2.2525812 13 Hg 2.2525812 -0.5411499 -0.3219483 -0.6047539 1.1002992 -0.0215732 -0.4624276 -0.0154174 1.1213512 14 Hg 1.1213512 0.4624276 0.0154174 0.3219483 2.2525812 -0.5411499 0.0215732 -0.6047539 1.1002992 15 Hg 1.1213512 0.4624276 -0.0154174 0.3219483 2.2525812 0.5411499 -0.0215732 0.6047539 1.1002992 16 Hg 1.1213512 -0.4624276 0.0154174 -0.3219483 2.2525812 0.5411499 0.0215732 0.6047539 1.1002992 17 Hg 2.2525812 0.5411499 -0.3219483 0.6047539 1.1002992 0.0215732 -0.4624276 0.0154174 1.1213512 18 Hg 1.1002992 -0.0215732 -0.6047539 -0.0154174 1.1213512 -0.4624276 -0.5411499 -0.3219483 2.2525812 19 Hg 1.1002992 -0.0215732 -0.6047539 -0.0154174 1.1213512 -0.4624276 -0.5411499 -0.3219483 2.2525812 20 Hg 2.2525812 0.5411499 -0.3219483 0.6047539 1.1002992 0.0215732 -0.4624276 0.0154174 1.1213512 21 Hg 1.1002992 0.0215732 0.6047539 0.0154174 1.1213512 -0.4624276 0.5411499 -0.3219483 2.2525812 22 Hg 1.1002992 0.0215732 -0.6047539 0.0154174 1.1213512 0.4624276 -0.5411499 0.3219483 2.2525812 23 Hg 1.1213512 -0.4624276 -0.0154174 -0.3219483 2.2525812 -0.5411499 -0.0215732 -0.6047539 1.1002992 24 Hg 2.2525812 -0.5411499 0.3219483 -0.6047539 1.1002992 0.0215732 0.4624276 0.0154174 1.1213512 25 Hg 1.1213512 -0.4624276 -0.0154174 -0.3219483 2.2525812 -0.5411499 -0.0215732 -0.6047539 1.1002992 26 Hg 1.1002992 0.0215732 0.6047539 0.0154174 1.1213512 -0.4624276 0.5411499 -0.3219483 2.2525812 27 Hg 1.1002992 -0.0215732 0.6047539 -0.0154174 1.1213512 0.4624276 0.5411499 0.3219483 2.2525812 28 Hg 2.2525812 -0.5411499 -0.3219483 -0.6047539 1.1002992 -0.0215732 -0.4624276 -0.0154174 1.1213512 29 As -0.1132246 -0.0300898 -0.0685464 -0.0685464 -0.1132246 -0.0300898 -0.0300898 -0.0685464 -0.1132246 30 As 0.3196752 1.0858040 -0.9265186 0.9265186 0.3196752 -1.0858040 -1.0858040 -0.9265186 0.3196752 31 As -0.1132246 -0.0300898 -0.0685464 -0.0685464 -0.1132246 -0.0300898 -0.0300898 -0.0685464 -0.1132246 32 As -0.1132246 0.0300898 0.0685464 0.0685464 -0.1132246 -0.0300898 0.0300898 -0.0685464 -0.1132246 33 As 0.3196752 1.0858040 0.9265186 0.9265186 0.3196752 1.0858040 1.0858040 0.9265186 0.3196752 34 As 0.3196752 -1.0858040 -0.9265186 -0.9265186 0.3196752 1.0858040 -1.0858040 0.9265186 0.3196752 35 As -0.1132246 0.0300898 0.0685464 0.0685464 -0.1132246 -0.0300898 0.0300898 -0.0685464 -0.1132246 36 As 0.3196752 -1.0858040 0.9265186 -0.9265186 0.3196752 -1.0858040 1.0858040 -0.9265186 0.3196752 37 As -0.1132246 -0.0300898 0.0685464 -0.0685464 -0.1132246 0.0300898 0.0300898 0.0685464 -0.1132246 38 As -0.1132246 0.0300898 -0.0685464 0.0685464 -0.1132246 0.0300898 -0.0300898 0.0685464 -0.1132246 39 As -0.1132246 -0.0300898 0.0685464 -0.0685464 -0.1132246 0.0300898 0.0300898 0.0685464 -0.1132246 40 As 0.3196752 -1.0858040 0.9265186 -0.9265186 0.3196752 -1.0858040 1.0858040 -0.9265186 0.3196752 41 As 0.3196752 1.0858040 0.9265186 0.9265186 0.3196752 1.0858040 1.0858040 0.9265186 0.3196752 42 As 0.3196752 -1.0858040 -0.9265186 -0.9265186 0.3196752 1.0858040 -1.0858040 0.9265186 0.3196752 43 As -0.1132246 0.0300898 -0.0685464 0.0685464 -0.1132246 0.0300898 -0.0300898 0.0685464 -0.1132246 44 As 0.3196752 1.0858040 -0.9265186 0.9265186 0.3196752 -1.0858040 -1.0858040 -0.9265186 0.3196752 45 Cl -1.6915178 0.0375540 0.1096241 0.0517885 -1.8401879 0.2297325 0.0701846 0.1246125 -1.7623714 46 Cl -1.8401879 0.2297325 -0.0517885 0.1246125 -1.7623714 -0.0701846 -0.0375540 -0.1096241 -1.6915178 47 Cl -1.6915178 -0.0375540 0.1096241 -0.0517885 -1.8401879 -0.2297325 0.0701846 -0.1246125 -1.7623714 48 Cl -2.2378400 -1.1860913 1.1477479 -1.1477479 -2.2378400 1.1860913 1.1860913 1.1477479 -2.2378400 49 Cl -1.8401879 -0.2297325 0.0517885 -0.1246125 -1.7623714 -0.0701846 0.0375540 -0.1096241 -1.6915178 50 Cl -1.6915178 0.0375540 -0.1096241 0.0517885 -1.8401879 -0.2297325 -0.0701846 -0.1246125 -1.7623714 51 Cl -1.7623714 -0.0701846 0.1246125 -0.1096241 -1.6915178 -0.0375540 0.2297325 -0.0517885 -1.8401879 52 Cl -2.2378400 -1.1860913 -1.1477479 -1.1477479 -2.2378400 -1.1860913 -1.1860913 -1.1477479 -2.2378400 53 Cl -1.8401879 -0.2297325 -0.0517885 -0.1246125 -1.7623714 0.0701846 -0.0375540 0.1096241 -1.6915178 54 Cl -1.7623714 0.0701846 0.1246125 0.1096241 -1.6915178 0.0375540 0.2297325 0.0517885 -1.8401879 55 Cl -1.6915178 0.0375540 -0.1096241 0.0517885 -1.8401879 -0.2297325 -0.0701846 -0.1246125 -1.7623714 56 Cl -1.7623714 0.0701846 -0.1246125 0.1096241 -1.6915178 -0.0375540 -0.2297325 -0.0517885 -1.8401879 57 Cl -1.7623714 0.0701846 0.1246125 0.1096241 -1.6915178 0.0375540 0.2297325 0.0517885 -1.8401879 58 Cl -1.7623714 0.0701846 -0.1246125 0.1096241 -1.6915178 -0.0375540 -0.2297325 -0.0517885 -1.8401879 59 Cl -1.6915178 0.0375540 0.1096241 0.0517885 -1.8401879 0.2297325 0.0701846 0.1246125 -1.7623714 60 Cl -1.6915178 -0.0375540 -0.1096241 -0.0517885 -1.8401879 0.2297325 -0.0701846 0.1246125 -1.7623714 61 Cl -2.2378400 1.1860913 1.1477479 1.1477479 -2.2378400 -1.1860913 1.1860913 -1.1477479 -2.2378400 62 Cl -2.2378400 1.1860913 -1.1477479 1.1477479 -2.2378400 1.1860913 -1.1860913 1.1477479 -2.2378400 63 Cl -1.8401879 -0.2297325 0.0517885 -0.1246125 -1.7623714 -0.0701846 0.0375540 -0.1096241 -1.6915178 64 Cl -1.6915178 -0.0375540 0.1096241 -0.0517885 -1.8401879 -0.2297325 0.0701846 -0.1246125 -1.7623714 65 Cl -1.8401879 -0.2297325 -0.0517885 -0.1246125 -1.7623714 0.0701846 -0.0375540 0.1096241 -1.6915178 66 Cl -1.7623714 -0.0701846 -0.1246125 -0.1096241 -1.6915178 0.0375540 -0.2297325 0.0517885 -1.8401879 67 Cl -1.6915178 -0.0375540 -0.1096241 -0.0517885 -1.8401879 0.2297325 -0.0701846 0.1246125 -1.7623714 68 Cl -1.8401879 0.2297325 0.0517885 0.1246125 -1.7623714 0.0701846 0.0375540 0.1096241 -1.6915178 69 Cl -1.7623714 -0.0701846 -0.1246125 -0.1096241 -1.6915178 0.0375540 -0.2297325 0.0517885 -1.8401879 70 Cl -1.7623714 -0.0701846 0.1246125 -0.1096241 -1.6915178 -0.0375540 0.2297325 -0.0517885 -1.8401879 71 Cl -1.8401879 0.2297325 -0.0517885 0.1246125 -1.7623714 -0.0701846 -0.0375540 -0.1096241 -1.6915178 72 Cl -1.8401879 0.2297325 0.0517885 0.1246125 -1.7623714 0.0701846 0.0375540 0.1096241 -1.6915178 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1020 Number of blocks in projector: 1020 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: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 656 / 656 (1) 146 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 364 Use standard eigh solver. Tree of FC basis block matrices: - (1020, 990), data: False |-- (364, 354), data: True |-- (656, 636), data: False |-- (656, 10), data: (656, 30) @ (30, 10) |-- (156, 146), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.722 Solver_block: 200 / 400 - Time: 0.720 Solver_block: 300 / 400 - Time: 0.718 Solver_block: 400 / 400 - Time: 0.718 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.895 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1020 Number of blocks in projector: 1020 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: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 656 / 656 (1) 146 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 364 Use standard eigh solver. Tree of FC basis block matrices: - (1020, 990), data: False |-- (364, 354), data: True |-- (656, 636), data: False |-- (656, 10), data: (656, 30) @ (30, 10) |-- (156, 146), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xy) -0.00000000 (yx) 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 19:21:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:21:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.125585310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.125585310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.125585310000000 Atomic positions (fractional): 1 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 2 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 3 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 4 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 5 Hg 0.69999377227514 0.95007416227905 0.31863471758639 200.590 6 Hg 0.19999377227514 0.54992583772095 0.68136528241361 200.590 7 Hg 0.81863471758639 0.69999377227514 0.54992583772095 200.590 8 Hg 0.54992583772095 0.81863471758639 0.69999377227514 200.590 9 Hg 0.69999377227514 0.54992583772095 0.81863471758639 200.590 10 Hg 0.45007416227905 0.31863471758639 0.80000622772486 200.590 11 Hg 0.54992583772095 0.68136528241361 0.19999377227514 200.590 12 Hg 0.68136528241361 0.19999377227514 0.54992583772095 200.590 13 Hg 0.04992583772095 0.81863471758639 0.80000622772486 200.590 14 Hg 0.30000622772486 0.45007416227905 0.18136528241361 200.590 15 Hg 0.80000622772486 0.45007416227905 0.31863471758639 200.590 16 Hg 0.30000622772486 0.04992583772095 0.68136528241361 200.590 17 Hg 0.95007416227905 0.31863471758639 0.69999377227514 200.590 18 Hg 0.18136528241361 0.19999377227514 0.95007416227905 200.590 19 Hg 0.81863471758639 0.80000622772486 0.04992583772095 200.590 20 Hg 0.04992583772095 0.68136528241361 0.30000622772486 200.590 21 Hg 0.31863471758639 0.69999377227514 0.95007416227905 200.590 22 Hg 0.18136528241361 0.30000622772486 0.45007416227905 200.590 23 Hg 0.80000622772486 0.04992583772095 0.81863471758639 200.590 24 Hg 0.45007416227905 0.18136528241361 0.30000622772486 200.590 25 Hg 0.19999377227514 0.95007416227905 0.18136528241361 200.590 26 Hg 0.68136528241361 0.30000622772486 0.04992583772095 200.590 27 Hg 0.31863471758639 0.80000622772486 0.45007416227905 200.590 28 Hg 0.95007416227905 0.18136528241361 0.19999377227514 200.590 29 As 0.73643989064789 0.73643989064789 0.73643989064789 74.922 30 As 0.64738073854279 0.14738073854279 0.35261926145721 74.922 31 As 0.26356010935211 0.26356010935211 0.26356010935211 74.922 32 As 0.76356010935211 0.23643989064789 0.73643989064789 74.922 33 As 0.85261926145721 0.85261926145721 0.85261926145721 74.922 34 As 0.35261926145721 0.64738073854279 0.14738073854279 74.922 35 As 0.23643989064789 0.76356010935211 0.26356010935211 74.922 36 As 0.14738073854279 0.35261926145721 0.64738073854279 74.922 37 As 0.23643989064789 0.73643989064789 0.76356010935211 74.922 38 As 0.26356010935211 0.23643989064789 0.76356010935211 74.922 39 As 0.76356010935211 0.26356010935211 0.23643989064789 74.922 40 As 0.85261926145721 0.64738073854279 0.35261926145721 74.922 41 As 0.14738073854279 0.14738073854279 0.14738073854279 74.922 42 As 0.64738073854279 0.35261926145721 0.85261926145721 74.922 43 As 0.73643989064789 0.76356010935211 0.23643989064789 74.922 44 As 0.35261926145721 0.85261926145721 0.64738073854279 74.922 45 Cl 0.30142622670793 0.54131055601330 0.45078895113800 35.453 46 Cl 0.04131055601330 0.45078895113800 0.19857377329207 35.453 47 Cl 0.69857377329207 0.04131055601330 0.04921104886200 35.453 48 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 49 Cl 0.45868944398670 0.95078895113800 0.19857377329207 35.453 50 Cl 0.19857377329207 0.45868944398670 0.95078895113800 35.453 51 Cl 0.45078895113800 0.19857377329207 0.04131055601330 35.453 52 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 53 Cl 0.95868944398670 0.95078895113800 0.30142622670793 35.453 54 Cl 0.45078895113800 0.30142622670793 0.54131055601330 35.453 55 Cl 0.80142622670793 0.54131055601330 0.04921104886200 35.453 56 Cl 0.04921104886200 0.69857377329207 0.04131055601330 35.453 57 Cl 0.54921104886200 0.69857377329207 0.45868944398670 35.453 58 Cl 0.95078895113800 0.30142622670793 0.95868944398670 35.453 59 Cl 0.69857377329207 0.45868944398670 0.54921104886200 35.453 60 Cl 0.80142622670793 0.95868944398670 0.54921104886200 35.453 61 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 62 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 63 Cl 0.54131055601330 0.04921104886200 0.80142622670793 35.453 64 Cl 0.30142622670793 0.95868944398670 0.95078895113800 35.453 65 Cl 0.04131055601330 0.04921104886200 0.69857377329207 35.453 66 Cl 0.95078895113800 0.19857377329207 0.45868944398670 35.453 67 Cl 0.19857377329207 0.04131055601330 0.45078895113800 35.453 68 Cl 0.54131055601330 0.45078895113800 0.30142622670793 35.453 69 Cl 0.04921104886200 0.80142622670793 0.54131055601330 35.453 70 Cl 0.54921104886200 0.80142622670793 0.95868944398670 35.453 71 Cl 0.95868944398670 0.54921104886200 0.80142622670793 35.453 72 Cl 0.45868944398670 0.54921104886200 0.69857377329207 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.125585310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.125585310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.125585310000000 Atomic positions (fractional): 1 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 1 2 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 2 3 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 3 4 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 4 5 Hg 0.69999377227514 0.95007416227905 0.31863471758639 200.590 > 5 6 Hg 0.19999377227514 0.54992583772095 0.68136528241361 200.590 > 6 7 Hg 0.81863471758639 0.69999377227514 0.54992583772095 200.590 > 7 8 Hg 0.54992583772095 0.81863471758639 0.69999377227514 200.590 > 8 9 Hg 0.69999377227514 0.54992583772095 0.81863471758639 200.590 > 9 10 Hg 0.45007416227905 0.31863471758639 0.80000622772486 200.590 > 10 11 Hg 0.54992583772095 0.68136528241361 0.19999377227514 200.590 > 11 12 Hg 0.68136528241361 0.19999377227514 0.54992583772095 200.590 > 12 13 Hg 0.04992583772095 0.81863471758639 0.80000622772486 200.590 > 13 14 Hg 0.30000622772486 0.45007416227905 0.18136528241361 200.590 > 14 15 Hg 0.80000622772486 0.45007416227905 0.31863471758639 200.590 > 15 16 Hg 0.30000622772486 0.04992583772095 0.68136528241361 200.590 > 16 17 Hg 0.95007416227905 0.31863471758639 0.69999377227514 200.590 > 17 18 Hg 0.18136528241361 0.19999377227514 0.95007416227905 200.590 > 18 19 Hg 0.81863471758639 0.80000622772486 0.04992583772095 200.590 > 19 20 Hg 0.04992583772095 0.68136528241361 0.30000622772486 200.590 > 20 21 Hg 0.31863471758639 0.69999377227514 0.95007416227905 200.590 > 21 22 Hg 0.18136528241361 0.30000622772486 0.45007416227905 200.590 > 22 23 Hg 0.80000622772486 0.04992583772095 0.81863471758639 200.590 > 23 24 Hg 0.45007416227905 0.18136528241361 0.30000622772486 200.590 > 24 25 Hg 0.19999377227514 0.95007416227905 0.18136528241361 200.590 > 25 26 Hg 0.68136528241361 0.30000622772486 0.04992583772095 200.590 > 26 27 Hg 0.31863471758639 0.80000622772486 0.45007416227905 200.590 > 27 28 Hg 0.95007416227905 0.18136528241361 0.19999377227514 200.590 > 28 29 As 0.73643989064789 0.73643989064789 0.73643989064789 74.922 > 29 30 As 0.64738073854279 0.14738073854279 0.35261926145721 74.922 > 30 31 As 0.26356010935211 0.26356010935211 0.26356010935211 74.922 > 31 32 As 0.76356010935211 0.23643989064789 0.73643989064789 74.922 > 32 33 As 0.85261926145721 0.85261926145721 0.85261926145721 74.922 > 33 34 As 0.35261926145721 0.64738073854279 0.14738073854279 74.922 > 34 35 As 0.23643989064789 0.76356010935211 0.26356010935211 74.922 > 35 36 As 0.14738073854279 0.35261926145721 0.64738073854279 74.922 > 36 37 As 0.23643989064789 0.73643989064789 0.76356010935211 74.922 > 37 38 As 0.26356010935211 0.23643989064789 0.76356010935211 74.922 > 38 39 As 0.76356010935211 0.26356010935211 0.23643989064789 74.922 > 39 40 As 0.85261926145721 0.64738073854279 0.35261926145721 74.922 > 40 41 As 0.14738073854279 0.14738073854279 0.14738073854279 74.922 > 41 42 As 0.64738073854279 0.35261926145721 0.85261926145721 74.922 > 42 43 As 0.73643989064789 0.76356010935211 0.23643989064789 74.922 > 43 44 As 0.35261926145721 0.85261926145721 0.64738073854279 74.922 > 44 45 Cl 0.30142622670793 0.54131055601330 0.45078895113800 35.453 > 45 46 Cl 0.04131055601330 0.45078895113800 0.19857377329207 35.453 > 46 47 Cl 0.69857377329207 0.04131055601330 0.04921104886200 35.453 > 47 48 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 48 49 Cl 0.45868944398670 0.95078895113800 0.19857377329207 35.453 > 49 50 Cl 0.19857377329207 0.45868944398670 0.95078895113800 35.453 > 50 51 Cl 0.45078895113800 0.19857377329207 0.04131055601330 35.453 > 51 52 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 52 53 Cl 0.95868944398670 0.95078895113800 0.30142622670793 35.453 > 53 54 Cl 0.45078895113800 0.30142622670793 0.54131055601330 35.453 > 54 55 Cl 0.80142622670793 0.54131055601330 0.04921104886200 35.453 > 55 56 Cl 0.04921104886200 0.69857377329207 0.04131055601330 35.453 > 56 57 Cl 0.54921104886200 0.69857377329207 0.45868944398670 35.453 > 57 58 Cl 0.95078895113800 0.30142622670793 0.95868944398670 35.453 > 58 59 Cl 0.69857377329207 0.45868944398670 0.54921104886200 35.453 > 59 60 Cl 0.80142622670793 0.95868944398670 0.54921104886200 35.453 > 60 61 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 61 62 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 62 63 Cl 0.54131055601330 0.04921104886200 0.80142622670793 35.453 > 63 64 Cl 0.30142622670793 0.95868944398670 0.95078895113800 35.453 > 64 65 Cl 0.04131055601330 0.04921104886200 0.69857377329207 35.453 > 65 66 Cl 0.95078895113800 0.19857377329207 0.45868944398670 35.453 > 66 67 Cl 0.19857377329207 0.04131055601330 0.45078895113800 35.453 > 67 68 Cl 0.54131055601330 0.45078895113800 0.30142622670793 35.453 > 68 69 Cl 0.04921104886200 0.80142622670793 0.54131055601330 35.453 > 69 70 Cl 0.54921104886200 0.80142622670793 0.95868944398670 35.453 > 70 71 Cl 0.95868944398670 0.54921104886200 0.80142622670793 35.453 > 71 72 Cl 0.45868944398670 0.54921104886200 0.69857377329207 35.453 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4222810 0.0000000 0.0000000 0.0000000 8.4222810 0.0000000 0.0000000 0.0000000 8.4222810 -------------------------- Born effective charges -------------------------- 1 In 3.4646298 0.1570074 0.0680737 0.0680737 3.4646298 -0.1570074 0.1570074 -0.0680737 3.4646298 2 In 3.4646298 0.1570074 -0.0680737 0.0680737 3.4646298 0.1570074 -0.1570074 0.0680737 3.4646298 3 In 3.4646298 -0.1570074 -0.0680737 -0.0680737 3.4646298 -0.1570074 -0.1570074 -0.0680737 3.4646298 4 In 3.4646298 -0.1570074 0.0680737 -0.0680737 3.4646298 0.1570074 0.1570074 0.0680737 3.4646298 5 Hg 1.1213512 -0.4624276 0.0154174 -0.3219483 2.2525812 0.5411499 0.0215732 0.6047539 1.1002992 6 Hg 1.1213512 0.4624276 -0.0154174 0.3219483 2.2525812 0.5411499 -0.0215732 0.6047539 1.1002992 7 Hg 1.1002992 0.0215732 -0.6047539 0.0154174 1.1213512 0.4624276 -0.5411499 0.3219483 2.2525812 8 Hg 2.2525812 -0.5411499 0.3219483 -0.6047539 1.1002992 0.0215732 0.4624276 0.0154174 1.1213512 9 Hg 1.1213512 0.4624276 0.0154174 0.3219483 2.2525812 -0.5411499 0.0215732 -0.6047539 1.1002992 10 Hg 2.2525812 0.5411499 0.3219483 0.6047539 1.1002992 -0.0215732 0.4624276 -0.0154174 1.1213512 11 Hg 2.2525812 0.5411499 0.3219483 0.6047539 1.1002992 -0.0215732 0.4624276 -0.0154174 1.1213512 12 Hg 1.1002992 -0.0215732 0.6047539 -0.0154174 1.1213512 0.4624276 0.5411499 0.3219483 2.2525812 13 Hg 2.2525812 -0.5411499 -0.3219483 -0.6047539 1.1002992 -0.0215732 -0.4624276 -0.0154174 1.1213512 14 Hg 1.1213512 0.4624276 0.0154174 0.3219483 2.2525812 -0.5411499 0.0215732 -0.6047539 1.1002992 15 Hg 1.1213512 0.4624276 -0.0154174 0.3219483 2.2525812 0.5411499 -0.0215732 0.6047539 1.1002992 16 Hg 1.1213512 -0.4624276 0.0154174 -0.3219483 2.2525812 0.5411499 0.0215732 0.6047539 1.1002992 17 Hg 2.2525812 0.5411499 -0.3219483 0.6047539 1.1002992 0.0215732 -0.4624276 0.0154174 1.1213512 18 Hg 1.1002992 -0.0215732 -0.6047539 -0.0154174 1.1213512 -0.4624276 -0.5411499 -0.3219483 2.2525812 19 Hg 1.1002992 -0.0215732 -0.6047539 -0.0154174 1.1213512 -0.4624276 -0.5411499 -0.3219483 2.2525812 20 Hg 2.2525812 0.5411499 -0.3219483 0.6047539 1.1002992 0.0215732 -0.4624276 0.0154174 1.1213512 21 Hg 1.1002992 0.0215732 0.6047539 0.0154174 1.1213512 -0.4624276 0.5411499 -0.3219483 2.2525812 22 Hg 1.1002992 0.0215732 -0.6047539 0.0154174 1.1213512 0.4624276 -0.5411499 0.3219483 2.2525812 23 Hg 1.1213512 -0.4624276 -0.0154174 -0.3219483 2.2525812 -0.5411499 -0.0215732 -0.6047539 1.1002992 24 Hg 2.2525812 -0.5411499 0.3219483 -0.6047539 1.1002992 0.0215732 0.4624276 0.0154174 1.1213512 25 Hg 1.1213512 -0.4624276 -0.0154174 -0.3219483 2.2525812 -0.5411499 -0.0215732 -0.6047539 1.1002992 26 Hg 1.1002992 0.0215732 0.6047539 0.0154174 1.1213512 -0.4624276 0.5411499 -0.3219483 2.2525812 27 Hg 1.1002992 -0.0215732 0.6047539 -0.0154174 1.1213512 0.4624276 0.5411499 0.3219483 2.2525812 28 Hg 2.2525812 -0.5411499 -0.3219483 -0.6047539 1.1002992 -0.0215732 -0.4624276 -0.0154174 1.1213512 29 As -0.1132246 -0.0300898 -0.0685464 -0.0685464 -0.1132246 -0.0300898 -0.0300898 -0.0685464 -0.1132246 30 As 0.3196752 1.0858040 -0.9265186 0.9265186 0.3196752 -1.0858040 -1.0858040 -0.9265186 0.3196752 31 As -0.1132246 -0.0300898 -0.0685464 -0.0685464 -0.1132246 -0.0300898 -0.0300898 -0.0685464 -0.1132246 32 As -0.1132246 0.0300898 0.0685464 0.0685464 -0.1132246 -0.0300898 0.0300898 -0.0685464 -0.1132246 33 As 0.3196752 1.0858040 0.9265186 0.9265186 0.3196752 1.0858040 1.0858040 0.9265186 0.3196752 34 As 0.3196752 -1.0858040 -0.9265186 -0.9265186 0.3196752 1.0858040 -1.0858040 0.9265186 0.3196752 35 As -0.1132246 0.0300898 0.0685464 0.0685464 -0.1132246 -0.0300898 0.0300898 -0.0685464 -0.1132246 36 As 0.3196752 -1.0858040 0.9265186 -0.9265186 0.3196752 -1.0858040 1.0858040 -0.9265186 0.3196752 37 As -0.1132246 -0.0300898 0.0685464 -0.0685464 -0.1132246 0.0300898 0.0300898 0.0685464 -0.1132246 38 As -0.1132246 0.0300898 -0.0685464 0.0685464 -0.1132246 0.0300898 -0.0300898 0.0685464 -0.1132246 39 As -0.1132246 -0.0300898 0.0685464 -0.0685464 -0.1132246 0.0300898 0.0300898 0.0685464 -0.1132246 40 As 0.3196752 -1.0858040 0.9265186 -0.9265186 0.3196752 -1.0858040 1.0858040 -0.9265186 0.3196752 41 As 0.3196752 1.0858040 0.9265186 0.9265186 0.3196752 1.0858040 1.0858040 0.9265186 0.3196752 42 As 0.3196752 -1.0858040 -0.9265186 -0.9265186 0.3196752 1.0858040 -1.0858040 0.9265186 0.3196752 43 As -0.1132246 0.0300898 -0.0685464 0.0685464 -0.1132246 0.0300898 -0.0300898 0.0685464 -0.1132246 44 As 0.3196752 1.0858040 -0.9265186 0.9265186 0.3196752 -1.0858040 -1.0858040 -0.9265186 0.3196752 45 Cl -1.6915178 0.0375540 0.1096241 0.0517885 -1.8401879 0.2297325 0.0701846 0.1246125 -1.7623714 46 Cl -1.8401879 0.2297325 -0.0517885 0.1246125 -1.7623714 -0.0701846 -0.0375540 -0.1096241 -1.6915178 47 Cl -1.6915178 -0.0375540 0.1096241 -0.0517885 -1.8401879 -0.2297325 0.0701846 -0.1246125 -1.7623714 48 Cl -2.2378400 -1.1860913 1.1477479 -1.1477479 -2.2378400 1.1860913 1.1860913 1.1477479 -2.2378400 49 Cl -1.8401879 -0.2297325 0.0517885 -0.1246125 -1.7623714 -0.0701846 0.0375540 -0.1096241 -1.6915178 50 Cl -1.6915178 0.0375540 -0.1096241 0.0517885 -1.8401879 -0.2297325 -0.0701846 -0.1246125 -1.7623714 51 Cl -1.7623714 -0.0701846 0.1246125 -0.1096241 -1.6915178 -0.0375540 0.2297325 -0.0517885 -1.8401879 52 Cl -2.2378400 -1.1860913 -1.1477479 -1.1477479 -2.2378400 -1.1860913 -1.1860913 -1.1477479 -2.2378400 53 Cl -1.8401879 -0.2297325 -0.0517885 -0.1246125 -1.7623714 0.0701846 -0.0375540 0.1096241 -1.6915178 54 Cl -1.7623714 0.0701846 0.1246125 0.1096241 -1.6915178 0.0375540 0.2297325 0.0517885 -1.8401879 55 Cl -1.6915178 0.0375540 -0.1096241 0.0517885 -1.8401879 -0.2297325 -0.0701846 -0.1246125 -1.7623714 56 Cl -1.7623714 0.0701846 -0.1246125 0.1096241 -1.6915178 -0.0375540 -0.2297325 -0.0517885 -1.8401879 57 Cl -1.7623714 0.0701846 0.1246125 0.1096241 -1.6915178 0.0375540 0.2297325 0.0517885 -1.8401879 58 Cl -1.7623714 0.0701846 -0.1246125 0.1096241 -1.6915178 -0.0375540 -0.2297325 -0.0517885 -1.8401879 59 Cl -1.6915178 0.0375540 0.1096241 0.0517885 -1.8401879 0.2297325 0.0701846 0.1246125 -1.7623714 60 Cl -1.6915178 -0.0375540 -0.1096241 -0.0517885 -1.8401879 0.2297325 -0.0701846 0.1246125 -1.7623714 61 Cl -2.2378400 1.1860913 1.1477479 1.1477479 -2.2378400 -1.1860913 1.1860913 -1.1477479 -2.2378400 62 Cl -2.2378400 1.1860913 -1.1477479 1.1477479 -2.2378400 1.1860913 -1.1860913 1.1477479 -2.2378400 63 Cl -1.8401879 -0.2297325 0.0517885 -0.1246125 -1.7623714 -0.0701846 0.0375540 -0.1096241 -1.6915178 64 Cl -1.6915178 -0.0375540 0.1096241 -0.0517885 -1.8401879 -0.2297325 0.0701846 -0.1246125 -1.7623714 65 Cl -1.8401879 -0.2297325 -0.0517885 -0.1246125 -1.7623714 0.0701846 -0.0375540 0.1096241 -1.6915178 66 Cl -1.7623714 -0.0701846 -0.1246125 -0.1096241 -1.6915178 0.0375540 -0.2297325 0.0517885 -1.8401879 67 Cl -1.6915178 -0.0375540 -0.1096241 -0.0517885 -1.8401879 0.2297325 -0.0701846 0.1246125 -1.7623714 68 Cl -1.8401879 0.2297325 0.0517885 0.1246125 -1.7623714 0.0701846 0.0375540 0.1096241 -1.6915178 69 Cl -1.7623714 -0.0701846 -0.1246125 -0.1096241 -1.6915178 0.0375540 -0.2297325 0.0517885 -1.8401879 70 Cl -1.7623714 -0.0701846 0.1246125 -0.1096241 -1.6915178 -0.0375540 0.2297325 -0.0517885 -1.8401879 71 Cl -1.8401879 0.2297325 -0.0517885 0.1246125 -1.7623714 -0.0701846 -0.0375540 -0.1096241 -1.6915178 72 Cl -1.8401879 0.2297325 0.0517885 0.1246125 -1.7623714 0.0701846 0.0375540 0.1096241 -1.6915178 ---------------------------------------------------------------------------- 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[ 5, 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[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 30, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, 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[ 48, 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 (yxy) -0.00000000 (xyy) -0.00000000 (xyy) 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 19:22:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:22:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.125585310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.125585310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.125585310000000 Atomic positions (fractional): 1 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 2 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 3 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 4 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 5 Hg 0.69999377227514 0.95007416227905 0.31863471758639 200.590 6 Hg 0.19999377227514 0.54992583772095 0.68136528241361 200.590 7 Hg 0.81863471758639 0.69999377227514 0.54992583772095 200.590 8 Hg 0.54992583772095 0.81863471758639 0.69999377227514 200.590 9 Hg 0.69999377227514 0.54992583772095 0.81863471758639 200.590 10 Hg 0.45007416227905 0.31863471758639 0.80000622772486 200.590 11 Hg 0.54992583772095 0.68136528241361 0.19999377227514 200.590 12 Hg 0.68136528241361 0.19999377227514 0.54992583772095 200.590 13 Hg 0.04992583772095 0.81863471758639 0.80000622772486 200.590 14 Hg 0.30000622772486 0.45007416227905 0.18136528241361 200.590 15 Hg 0.80000622772486 0.45007416227905 0.31863471758639 200.590 16 Hg 0.30000622772486 0.04992583772095 0.68136528241361 200.590 17 Hg 0.95007416227905 0.31863471758639 0.69999377227514 200.590 18 Hg 0.18136528241361 0.19999377227514 0.95007416227905 200.590 19 Hg 0.81863471758639 0.80000622772486 0.04992583772095 200.590 20 Hg 0.04992583772095 0.68136528241361 0.30000622772486 200.590 21 Hg 0.31863471758639 0.69999377227514 0.95007416227905 200.590 22 Hg 0.18136528241361 0.30000622772486 0.45007416227905 200.590 23 Hg 0.80000622772486 0.04992583772095 0.81863471758639 200.590 24 Hg 0.45007416227905 0.18136528241361 0.30000622772486 200.590 25 Hg 0.19999377227514 0.95007416227905 0.18136528241361 200.590 26 Hg 0.68136528241361 0.30000622772486 0.04992583772095 200.590 27 Hg 0.31863471758639 0.80000622772486 0.45007416227905 200.590 28 Hg 0.95007416227905 0.18136528241361 0.19999377227514 200.590 29 As 0.73643989064789 0.73643989064789 0.73643989064789 74.922 30 As 0.64738073854279 0.14738073854279 0.35261926145721 74.922 31 As 0.26356010935211 0.26356010935211 0.26356010935211 74.922 32 As 0.76356010935211 0.23643989064789 0.73643989064789 74.922 33 As 0.85261926145721 0.85261926145721 0.85261926145721 74.922 34 As 0.35261926145721 0.64738073854279 0.14738073854279 74.922 35 As 0.23643989064789 0.76356010935211 0.26356010935211 74.922 36 As 0.14738073854279 0.35261926145721 0.64738073854279 74.922 37 As 0.23643989064789 0.73643989064789 0.76356010935211 74.922 38 As 0.26356010935211 0.23643989064789 0.76356010935211 74.922 39 As 0.76356010935211 0.26356010935211 0.23643989064789 74.922 40 As 0.85261926145721 0.64738073854279 0.35261926145721 74.922 41 As 0.14738073854279 0.14738073854279 0.14738073854279 74.922 42 As 0.64738073854279 0.35261926145721 0.85261926145721 74.922 43 As 0.73643989064789 0.76356010935211 0.23643989064789 74.922 44 As 0.35261926145721 0.85261926145721 0.64738073854279 74.922 45 Cl 0.30142622670793 0.54131055601330 0.45078895113800 35.453 46 Cl 0.04131055601330 0.45078895113800 0.19857377329207 35.453 47 Cl 0.69857377329207 0.04131055601330 0.04921104886200 35.453 48 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 49 Cl 0.45868944398670 0.95078895113800 0.19857377329207 35.453 50 Cl 0.19857377329207 0.45868944398670 0.95078895113800 35.453 51 Cl 0.45078895113800 0.19857377329207 0.04131055601330 35.453 52 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 53 Cl 0.95868944398670 0.95078895113800 0.30142622670793 35.453 54 Cl 0.45078895113800 0.30142622670793 0.54131055601330 35.453 55 Cl 0.80142622670793 0.54131055601330 0.04921104886200 35.453 56 Cl 0.04921104886200 0.69857377329207 0.04131055601330 35.453 57 Cl 0.54921104886200 0.69857377329207 0.45868944398670 35.453 58 Cl 0.95078895113800 0.30142622670793 0.95868944398670 35.453 59 Cl 0.69857377329207 0.45868944398670 0.54921104886200 35.453 60 Cl 0.80142622670793 0.95868944398670 0.54921104886200 35.453 61 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 62 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 63 Cl 0.54131055601330 0.04921104886200 0.80142622670793 35.453 64 Cl 0.30142622670793 0.95868944398670 0.95078895113800 35.453 65 Cl 0.04131055601330 0.04921104886200 0.69857377329207 35.453 66 Cl 0.95078895113800 0.19857377329207 0.45868944398670 35.453 67 Cl 0.19857377329207 0.04131055601330 0.45078895113800 35.453 68 Cl 0.54131055601330 0.45078895113800 0.30142622670793 35.453 69 Cl 0.04921104886200 0.80142622670793 0.54131055601330 35.453 70 Cl 0.54921104886200 0.80142622670793 0.95868944398670 35.453 71 Cl 0.95868944398670 0.54921104886200 0.80142622670793 35.453 72 Cl 0.45868944398670 0.54921104886200 0.69857377329207 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.125585310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.125585310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.125585310000000 Atomic positions (fractional): 1 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 1 2 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 2 3 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 3 4 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 4 5 Hg 0.69999377227514 0.95007416227905 0.31863471758639 200.590 > 5 6 Hg 0.19999377227514 0.54992583772095 0.68136528241361 200.590 > 6 7 Hg 0.81863471758639 0.69999377227514 0.54992583772095 200.590 > 7 8 Hg 0.54992583772095 0.81863471758639 0.69999377227514 200.590 > 8 9 Hg 0.69999377227514 0.54992583772095 0.81863471758639 200.590 > 9 10 Hg 0.45007416227905 0.31863471758639 0.80000622772486 200.590 > 10 11 Hg 0.54992583772095 0.68136528241361 0.19999377227514 200.590 > 11 12 Hg 0.68136528241361 0.19999377227514 0.54992583772095 200.590 > 12 13 Hg 0.04992583772095 0.81863471758639 0.80000622772486 200.590 > 13 14 Hg 0.30000622772486 0.45007416227905 0.18136528241361 200.590 > 14 15 Hg 0.80000622772486 0.45007416227905 0.31863471758639 200.590 > 15 16 Hg 0.30000622772486 0.04992583772095 0.68136528241361 200.590 > 16 17 Hg 0.95007416227905 0.31863471758639 0.69999377227514 200.590 > 17 18 Hg 0.18136528241361 0.19999377227514 0.95007416227905 200.590 > 18 19 Hg 0.81863471758639 0.80000622772486 0.04992583772095 200.590 > 19 20 Hg 0.04992583772095 0.68136528241361 0.30000622772486 200.590 > 20 21 Hg 0.31863471758639 0.69999377227514 0.95007416227905 200.590 > 21 22 Hg 0.18136528241361 0.30000622772486 0.45007416227905 200.590 > 22 23 Hg 0.80000622772486 0.04992583772095 0.81863471758639 200.590 > 23 24 Hg 0.45007416227905 0.18136528241361 0.30000622772486 200.590 > 24 25 Hg 0.19999377227514 0.95007416227905 0.18136528241361 200.590 > 25 26 Hg 0.68136528241361 0.30000622772486 0.04992583772095 200.590 > 26 27 Hg 0.31863471758639 0.80000622772486 0.45007416227905 200.590 > 27 28 Hg 0.95007416227905 0.18136528241361 0.19999377227514 200.590 > 28 29 As 0.73643989064789 0.73643989064789 0.73643989064789 74.922 > 29 30 As 0.64738073854279 0.14738073854279 0.35261926145721 74.922 > 30 31 As 0.26356010935211 0.26356010935211 0.26356010935211 74.922 > 31 32 As 0.76356010935211 0.23643989064789 0.73643989064789 74.922 > 32 33 As 0.85261926145721 0.85261926145721 0.85261926145721 74.922 > 33 34 As 0.35261926145721 0.64738073854279 0.14738073854279 74.922 > 34 35 As 0.23643989064789 0.76356010935211 0.26356010935211 74.922 > 35 36 As 0.14738073854279 0.35261926145721 0.64738073854279 74.922 > 36 37 As 0.23643989064789 0.73643989064789 0.76356010935211 74.922 > 37 38 As 0.26356010935211 0.23643989064789 0.76356010935211 74.922 > 38 39 As 0.76356010935211 0.26356010935211 0.23643989064789 74.922 > 39 40 As 0.85261926145721 0.64738073854279 0.35261926145721 74.922 > 40 41 As 0.14738073854279 0.14738073854279 0.14738073854279 74.922 > 41 42 As 0.64738073854279 0.35261926145721 0.85261926145721 74.922 > 42 43 As 0.73643989064789 0.76356010935211 0.23643989064789 74.922 > 43 44 As 0.35261926145721 0.85261926145721 0.64738073854279 74.922 > 44 45 Cl 0.30142622670793 0.54131055601330 0.45078895113800 35.453 > 45 46 Cl 0.04131055601330 0.45078895113800 0.19857377329207 35.453 > 46 47 Cl 0.69857377329207 0.04131055601330 0.04921104886200 35.453 > 47 48 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 48 49 Cl 0.45868944398670 0.95078895113800 0.19857377329207 35.453 > 49 50 Cl 0.19857377329207 0.45868944398670 0.95078895113800 35.453 > 50 51 Cl 0.45078895113800 0.19857377329207 0.04131055601330 35.453 > 51 52 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 52 53 Cl 0.95868944398670 0.95078895113800 0.30142622670793 35.453 > 53 54 Cl 0.45078895113800 0.30142622670793 0.54131055601330 35.453 > 54 55 Cl 0.80142622670793 0.54131055601330 0.04921104886200 35.453 > 55 56 Cl 0.04921104886200 0.69857377329207 0.04131055601330 35.453 > 56 57 Cl 0.54921104886200 0.69857377329207 0.45868944398670 35.453 > 57 58 Cl 0.95078895113800 0.30142622670793 0.95868944398670 35.453 > 58 59 Cl 0.69857377329207 0.45868944398670 0.54921104886200 35.453 > 59 60 Cl 0.80142622670793 0.95868944398670 0.54921104886200 35.453 > 60 61 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 61 62 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 62 63 Cl 0.54131055601330 0.04921104886200 0.80142622670793 35.453 > 63 64 Cl 0.30142622670793 0.95868944398670 0.95078895113800 35.453 > 64 65 Cl 0.04131055601330 0.04921104886200 0.69857377329207 35.453 > 65 66 Cl 0.95078895113800 0.19857377329207 0.45868944398670 35.453 > 66 67 Cl 0.19857377329207 0.04131055601330 0.45078895113800 35.453 > 67 68 Cl 0.54131055601330 0.45078895113800 0.30142622670793 35.453 > 68 69 Cl 0.04921104886200 0.80142622670793 0.54131055601330 35.453 > 69 70 Cl 0.54921104886200 0.80142622670793 0.95868944398670 35.453 > 70 71 Cl 0.95868944398670 0.54921104886200 0.80142622670793 35.453 > 71 72 Cl 0.45868944398670 0.54921104886200 0.69857377329207 35.453 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4222810 0.0000000 0.0000000 0.0000000 8.4222810 0.0000000 0.0000000 0.0000000 8.4222810 -------------------------- Born effective charges -------------------------- 1 In 3.4646298 0.1570074 0.0680737 0.0680737 3.4646298 -0.1570074 0.1570074 -0.0680737 3.4646298 2 In 3.4646298 0.1570074 -0.0680737 0.0680737 3.4646298 0.1570074 -0.1570074 0.0680737 3.4646298 3 In 3.4646298 -0.1570074 -0.0680737 -0.0680737 3.4646298 -0.1570074 -0.1570074 -0.0680737 3.4646298 4 In 3.4646298 -0.1570074 0.0680737 -0.0680737 3.4646298 0.1570074 0.1570074 0.0680737 3.4646298 5 Hg 1.1213512 -0.4624276 0.0154174 -0.3219483 2.2525812 0.5411499 0.0215732 0.6047539 1.1002992 6 Hg 1.1213512 0.4624276 -0.0154174 0.3219483 2.2525812 0.5411499 -0.0215732 0.6047539 1.1002992 7 Hg 1.1002992 0.0215732 -0.6047539 0.0154174 1.1213512 0.4624276 -0.5411499 0.3219483 2.2525812 8 Hg 2.2525812 -0.5411499 0.3219483 -0.6047539 1.1002992 0.0215732 0.4624276 0.0154174 1.1213512 9 Hg 1.1213512 0.4624276 0.0154174 0.3219483 2.2525812 -0.5411499 0.0215732 -0.6047539 1.1002992 10 Hg 2.2525812 0.5411499 0.3219483 0.6047539 1.1002992 -0.0215732 0.4624276 -0.0154174 1.1213512 11 Hg 2.2525812 0.5411499 0.3219483 0.6047539 1.1002992 -0.0215732 0.4624276 -0.0154174 1.1213512 12 Hg 1.1002992 -0.0215732 0.6047539 -0.0154174 1.1213512 0.4624276 0.5411499 0.3219483 2.2525812 13 Hg 2.2525812 -0.5411499 -0.3219483 -0.6047539 1.1002992 -0.0215732 -0.4624276 -0.0154174 1.1213512 14 Hg 1.1213512 0.4624276 0.0154174 0.3219483 2.2525812 -0.5411499 0.0215732 -0.6047539 1.1002992 15 Hg 1.1213512 0.4624276 -0.0154174 0.3219483 2.2525812 0.5411499 -0.0215732 0.6047539 1.1002992 16 Hg 1.1213512 -0.4624276 0.0154174 -0.3219483 2.2525812 0.5411499 0.0215732 0.6047539 1.1002992 17 Hg 2.2525812 0.5411499 -0.3219483 0.6047539 1.1002992 0.0215732 -0.4624276 0.0154174 1.1213512 18 Hg 1.1002992 -0.0215732 -0.6047539 -0.0154174 1.1213512 -0.4624276 -0.5411499 -0.3219483 2.2525812 19 Hg 1.1002992 -0.0215732 -0.6047539 -0.0154174 1.1213512 -0.4624276 -0.5411499 -0.3219483 2.2525812 20 Hg 2.2525812 0.5411499 -0.3219483 0.6047539 1.1002992 0.0215732 -0.4624276 0.0154174 1.1213512 21 Hg 1.1002992 0.0215732 0.6047539 0.0154174 1.1213512 -0.4624276 0.5411499 -0.3219483 2.2525812 22 Hg 1.1002992 0.0215732 -0.6047539 0.0154174 1.1213512 0.4624276 -0.5411499 0.3219483 2.2525812 23 Hg 1.1213512 -0.4624276 -0.0154174 -0.3219483 2.2525812 -0.5411499 -0.0215732 -0.6047539 1.1002992 24 Hg 2.2525812 -0.5411499 0.3219483 -0.6047539 1.1002992 0.0215732 0.4624276 0.0154174 1.1213512 25 Hg 1.1213512 -0.4624276 -0.0154174 -0.3219483 2.2525812 -0.5411499 -0.0215732 -0.6047539 1.1002992 26 Hg 1.1002992 0.0215732 0.6047539 0.0154174 1.1213512 -0.4624276 0.5411499 -0.3219483 2.2525812 27 Hg 1.1002992 -0.0215732 0.6047539 -0.0154174 1.1213512 0.4624276 0.5411499 0.3219483 2.2525812 28 Hg 2.2525812 -0.5411499 -0.3219483 -0.6047539 1.1002992 -0.0215732 -0.4624276 -0.0154174 1.1213512 29 As -0.1132246 -0.0300898 -0.0685464 -0.0685464 -0.1132246 -0.0300898 -0.0300898 -0.0685464 -0.1132246 30 As 0.3196752 1.0858040 -0.9265186 0.9265186 0.3196752 -1.0858040 -1.0858040 -0.9265186 0.3196752 31 As -0.1132246 -0.0300898 -0.0685464 -0.0685464 -0.1132246 -0.0300898 -0.0300898 -0.0685464 -0.1132246 32 As -0.1132246 0.0300898 0.0685464 0.0685464 -0.1132246 -0.0300898 0.0300898 -0.0685464 -0.1132246 33 As 0.3196752 1.0858040 0.9265186 0.9265186 0.3196752 1.0858040 1.0858040 0.9265186 0.3196752 34 As 0.3196752 -1.0858040 -0.9265186 -0.9265186 0.3196752 1.0858040 -1.0858040 0.9265186 0.3196752 35 As -0.1132246 0.0300898 0.0685464 0.0685464 -0.1132246 -0.0300898 0.0300898 -0.0685464 -0.1132246 36 As 0.3196752 -1.0858040 0.9265186 -0.9265186 0.3196752 -1.0858040 1.0858040 -0.9265186 0.3196752 37 As -0.1132246 -0.0300898 0.0685464 -0.0685464 -0.1132246 0.0300898 0.0300898 0.0685464 -0.1132246 38 As -0.1132246 0.0300898 -0.0685464 0.0685464 -0.1132246 0.0300898 -0.0300898 0.0685464 -0.1132246 39 As -0.1132246 -0.0300898 0.0685464 -0.0685464 -0.1132246 0.0300898 0.0300898 0.0685464 -0.1132246 40 As 0.3196752 -1.0858040 0.9265186 -0.9265186 0.3196752 -1.0858040 1.0858040 -0.9265186 0.3196752 41 As 0.3196752 1.0858040 0.9265186 0.9265186 0.3196752 1.0858040 1.0858040 0.9265186 0.3196752 42 As 0.3196752 -1.0858040 -0.9265186 -0.9265186 0.3196752 1.0858040 -1.0858040 0.9265186 0.3196752 43 As -0.1132246 0.0300898 -0.0685464 0.0685464 -0.1132246 0.0300898 -0.0300898 0.0685464 -0.1132246 44 As 0.3196752 1.0858040 -0.9265186 0.9265186 0.3196752 -1.0858040 -1.0858040 -0.9265186 0.3196752 45 Cl -1.6915178 0.0375540 0.1096241 0.0517885 -1.8401879 0.2297325 0.0701846 0.1246125 -1.7623714 46 Cl -1.8401879 0.2297325 -0.0517885 0.1246125 -1.7623714 -0.0701846 -0.0375540 -0.1096241 -1.6915178 47 Cl -1.6915178 -0.0375540 0.1096241 -0.0517885 -1.8401879 -0.2297325 0.0701846 -0.1246125 -1.7623714 48 Cl -2.2378400 -1.1860913 1.1477479 -1.1477479 -2.2378400 1.1860913 1.1860913 1.1477479 -2.2378400 49 Cl -1.8401879 -0.2297325 0.0517885 -0.1246125 -1.7623714 -0.0701846 0.0375540 -0.1096241 -1.6915178 50 Cl -1.6915178 0.0375540 -0.1096241 0.0517885 -1.8401879 -0.2297325 -0.0701846 -0.1246125 -1.7623714 51 Cl -1.7623714 -0.0701846 0.1246125 -0.1096241 -1.6915178 -0.0375540 0.2297325 -0.0517885 -1.8401879 52 Cl -2.2378400 -1.1860913 -1.1477479 -1.1477479 -2.2378400 -1.1860913 -1.1860913 -1.1477479 -2.2378400 53 Cl -1.8401879 -0.2297325 -0.0517885 -0.1246125 -1.7623714 0.0701846 -0.0375540 0.1096241 -1.6915178 54 Cl -1.7623714 0.0701846 0.1246125 0.1096241 -1.6915178 0.0375540 0.2297325 0.0517885 -1.8401879 55 Cl -1.6915178 0.0375540 -0.1096241 0.0517885 -1.8401879 -0.2297325 -0.0701846 -0.1246125 -1.7623714 56 Cl -1.7623714 0.0701846 -0.1246125 0.1096241 -1.6915178 -0.0375540 -0.2297325 -0.0517885 -1.8401879 57 Cl -1.7623714 0.0701846 0.1246125 0.1096241 -1.6915178 0.0375540 0.2297325 0.0517885 -1.8401879 58 Cl -1.7623714 0.0701846 -0.1246125 0.1096241 -1.6915178 -0.0375540 -0.2297325 -0.0517885 -1.8401879 59 Cl -1.6915178 0.0375540 0.1096241 0.0517885 -1.8401879 0.2297325 0.0701846 0.1246125 -1.7623714 60 Cl -1.6915178 -0.0375540 -0.1096241 -0.0517885 -1.8401879 0.2297325 -0.0701846 0.1246125 -1.7623714 61 Cl -2.2378400 1.1860913 1.1477479 1.1477479 -2.2378400 -1.1860913 1.1860913 -1.1477479 -2.2378400 62 Cl -2.2378400 1.1860913 -1.1477479 1.1477479 -2.2378400 1.1860913 -1.1860913 1.1477479 -2.2378400 63 Cl -1.8401879 -0.2297325 0.0517885 -0.1246125 -1.7623714 -0.0701846 0.0375540 -0.1096241 -1.6915178 64 Cl -1.6915178 -0.0375540 0.1096241 -0.0517885 -1.8401879 -0.2297325 0.0701846 -0.1246125 -1.7623714 65 Cl -1.8401879 -0.2297325 -0.0517885 -0.1246125 -1.7623714 0.0701846 -0.0375540 0.1096241 -1.6915178 66 Cl -1.7623714 -0.0701846 -0.1246125 -0.1096241 -1.6915178 0.0375540 -0.2297325 0.0517885 -1.8401879 67 Cl -1.6915178 -0.0375540 -0.1096241 -0.0517885 -1.8401879 0.2297325 -0.0701846 0.1246125 -1.7623714 68 Cl -1.8401879 0.2297325 0.0517885 0.1246125 -1.7623714 0.0701846 0.0375540 0.1096241 -1.6915178 69 Cl -1.7623714 -0.0701846 -0.1246125 -0.1096241 -1.6915178 0.0375540 -0.2297325 0.0517885 -1.8401879 70 Cl -1.7623714 -0.0701846 0.1246125 -0.1096241 -1.6915178 -0.0375540 0.2297325 -0.0517885 -1.8401879 71 Cl -1.8401879 0.2297325 -0.0517885 0.1246125 -1.7623714 -0.0701846 -0.0375540 -0.1096241 -1.6915178 72 Cl -1.8401879 0.2297325 0.0517885 0.1246125 -1.7623714 0.0701846 0.0375540 0.1096241 -1.6915178 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (xyy) -0.00000000 (xyy) Max drift of fc2: -0.00000000 (xy) -0.00000000 (yx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.314 ( 0.000 0.000 0.000) 0.000 0.314 ( 0.000 0.000 0.000) 0.000 0.314 ( 0.000 0.000 0.000) 0.000 0.559 ( 0.000 0.000 0.000) 0.000 0.559 ( 0.000 0.000 0.000) 0.000 0.559 ( 0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.947 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.254 ( 0.000 0.000 0.000) 0.000 6.254 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.014 ( 0.000 0.000 0.000) 0.000 7.088 ( 0.000 0.000 0.000) 0.000 7.088 ( 0.000 0.000 0.000) 0.000 7.088 ( 0.000 0.000 0.000) 0.000 7.144 ( 0.000 0.000 0.000) 0.000 7.144 ( 0.000 0.000 0.000) 0.000 7.144 ( 0.000 0.000 0.000) 0.000 7.181 ( 0.000 0.000 0.000) 0.000 7.181 ( 0.000 0.000 0.000) 0.000 7.245 ( 0.000 0.000 0.000) 0.000 7.245 ( 0.000 0.000 0.000) 0.000 7.245 ( 0.000 0.000 0.000) 0.000 7.291 ( 0.000 0.000 0.000) 0.000 7.291 ( 0.000 0.000 0.000) 0.000 7.291 ( 0.000 0.000 0.000) 0.000 7.300 ( 0.000 0.000 0.000) 0.000 7.300 ( 0.000 0.000 0.000) 0.000 7.300 ( 0.000 0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.577 ( 0.000 0.000 0.000) 0.000 7.591 ( 0.000 0.000 0.000) 0.000 7.591 ( 0.000 0.000 0.000) 0.000 7.591 ( 0.000 0.000 0.000) 0.000 7.750 ( 0.000 0.000 0.000) 0.000 7.750 ( 0.000 0.000 0.000) 0.000 7.750 ( 0.000 0.000 0.000) 0.000 7.757 ( 0.000 0.000 0.000) 0.000 7.785 ( 0.000 0.000 0.000) 0.000 7.785 ( 0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 7.886 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 9.406 0.000 0.000) 9.406 0.276 ( 12.667 0.000 0.000) 12.667 0.314 ( 0.709 0.000 0.000) 0.709 0.393 ( 6.793 0.000 0.000) 6.793 0.406 ( 6.027 0.000 0.000) 6.027 0.566 ( -3.329 0.000 0.000) 3.329 0.579 ( 0.725 0.000 0.000) 0.725 0.581 ( -0.464 0.000 0.000) 0.464 0.583 ( 24.931 0.000 0.000) 24.931 0.598 ( -1.574 0.000 0.000) 1.574 0.609 ( -1.569 0.000 0.000) 1.569 0.707 ( 0.006 0.000 0.000) 0.006 0.708 ( -6.016 0.000 0.000) 6.016 0.709 ( 2.711 0.000 0.000) 2.711 0.718 ( -3.669 0.000 0.000) 3.669 0.761 ( 2.727 0.000 0.000) 2.727 0.776 ( 2.281 0.000 0.000) 2.281 0.791 ( 1.867 0.000 0.000) 1.867 0.819 ( 2.020 0.000 0.000) 2.020 0.843 ( 0.426 0.000 0.000) 0.426 0.909 ( -0.382 0.000 0.000) 0.382 0.923 ( -3.999 0.000 0.000) 3.999 0.928 ( 3.811 0.000 0.000) 3.811 0.972 ( -3.682 0.000 0.000) 3.682 1.003 ( -1.779 0.000 0.000) 1.779 1.045 ( -4.024 0.000 0.000) 4.024 1.070 ( 4.851 0.000 0.000) 4.851 1.071 ( -1.522 0.000 0.000) 1.522 1.076 ( -2.119 0.000 0.000) 2.119 1.077 ( 4.329 0.000 0.000) 4.329 1.102 ( -0.368 0.000 0.000) 0.368 1.110 ( 0.631 0.000 0.000) 0.631 1.132 ( -0.260 0.000 0.000) 0.260 1.147 ( 1.307 0.000 0.000) 1.307 1.149 ( 1.923 0.000 0.000) 1.923 1.152 ( -3.239 0.000 0.000) 3.239 1.155 ( 0.738 0.000 0.000) 0.738 1.224 ( 3.395 0.000 0.000) 3.395 1.234 ( 0.894 0.000 0.000) 0.894 1.238 ( -0.034 0.000 0.000) 0.034 1.270 ( 4.665 0.000 0.000) 4.665 1.280 ( -1.286 0.000 0.000) 1.286 1.296 ( 0.366 0.000 0.000) 0.366 1.302 ( 7.302 0.000 0.000) 7.302 1.353 ( 3.411 0.000 0.000) 3.411 1.370 ( -4.860 0.000 0.000) 4.860 1.402 ( 0.791 0.000 0.000) 0.791 1.445 ( -0.149 0.000 0.000) 0.149 1.453 ( -0.540 0.000 0.000) 0.540 1.458 ( 4.675 0.000 0.000) 4.675 1.483 ( 2.578 0.000 0.000) 2.578 1.519 ( 1.043 0.000 0.000) 1.043 1.525 ( 0.402 0.000 0.000) 0.402 1.529 ( 4.114 0.000 0.000) 4.114 1.565 ( 2.319 0.000 0.000) 2.319 1.586 ( 3.769 0.000 0.000) 3.769 1.591 ( -0.992 0.000 0.000) 0.992 1.591 ( -6.784 0.000 0.000) 6.784 1.600 ( -2.774 0.000 0.000) 2.774 1.632 ( -0.063 0.000 0.000) 0.063 1.640 ( 0.675 0.000 0.000) 0.675 1.649 ( -4.376 0.000 0.000) 4.376 1.678 ( 1.535 0.000 0.000) 1.535 1.713 ( -3.226 0.000 0.000) 3.226 1.739 ( -0.859 0.000 0.000) 0.859 1.746 ( 6.707 0.000 0.000) 6.707 1.798 ( -5.105 0.000 0.000) 5.105 1.811 ( -0.618 0.000 0.000) 0.618 1.818 ( -0.440 0.000 0.000) 0.440 1.839 ( -0.261 0.000 0.000) 0.261 1.843 ( 1.542 0.000 0.000) 1.542 1.849 ( -3.414 0.000 0.000) 3.414 1.866 ( 1.245 0.000 0.000) 1.245 1.878 ( -1.066 0.000 0.000) 1.066 1.921 ( 0.493 0.000 0.000) 0.493 1.930 ( 3.856 0.000 0.000) 3.856 1.986 ( 2.187 0.000 0.000) 2.187 2.023 ( -3.072 0.000 0.000) 3.072 2.084 ( 1.432 0.000 0.000) 1.432 2.169 ( -1.408 0.000 0.000) 1.408 2.174 ( -3.896 0.000 0.000) 3.896 2.190 ( -2.039 0.000 0.000) 2.039 2.210 ( -0.035 0.000 0.000) 0.035 2.218 ( 0.096 0.000 0.000) 0.096 2.238 ( 0.562 0.000 0.000) 0.562 2.416 ( 1.108 0.000 0.000) 1.108 2.428 ( 1.972 0.000 0.000) 1.972 2.455 ( -2.511 0.000 0.000) 2.511 2.491 ( 1.234 0.000 0.000) 1.234 2.491 ( 1.209 0.000 0.000) 1.209 2.555 ( -5.827 0.000 0.000) 5.827 2.574 ( -1.501 0.000 0.000) 1.501 2.575 ( -1.503 0.000 0.000) 1.503 2.577 ( -8.807 0.000 0.000) 8.807 2.749 ( 2.754 0.000 0.000) 2.754 2.750 ( 2.242 0.000 0.000) 2.242 2.867 ( 5.240 0.000 0.000) 5.240 2.880 ( -2.650 0.000 0.000) 2.650 2.900 ( -1.122 0.000 0.000) 1.122 2.920 ( 1.147 0.000 0.000) 1.147 3.129 ( 0.256 0.000 0.000) 0.256 3.133 ( 1.343 0.000 0.000) 1.343 3.149 ( 2.594 0.000 0.000) 2.594 3.176 ( -13.411 0.000 0.000) 13.411 3.211 ( -1.848 0.000 0.000) 1.848 3.247 ( 1.533 0.000 0.000) 1.533 3.303 ( -8.994 0.000 0.000) 8.994 3.338 ( -2.191 0.000 0.000) 2.191 3.344 ( -2.234 0.000 0.000) 2.234 3.350 ( -2.606 0.000 0.000) 2.606 3.463 ( 2.458 0.000 0.000) 2.458 3.626 ( 2.712 0.000 0.000) 2.712 3.681 ( 1.631 0.000 0.000) 1.631 3.714 ( -0.505 0.000 0.000) 0.505 3.722 ( -0.274 0.000 0.000) 0.274 3.724 ( -0.859 0.000 0.000) 0.859 3.815 ( -7.930 0.000 0.000) 7.930 3.825 ( -0.440 0.000 0.000) 0.440 3.869 ( 3.662 0.000 0.000) 3.662 4.022 ( 1.108 0.000 0.000) 1.108 4.043 ( -1.759 0.000 0.000) 1.759 4.081 ( -1.871 0.000 0.000) 1.871 4.093 ( -0.912 0.000 0.000) 0.912 4.106 ( -1.439 0.000 0.000) 1.439 4.107 ( 0.044 0.000 0.000) 0.044 4.112 ( -0.216 0.000 0.000) 0.216 4.123 ( 1.844 0.000 0.000) 1.844 4.128 ( -0.340 0.000 0.000) 0.340 4.159 ( 2.375 0.000 0.000) 2.375 4.178 ( -0.618 0.000 0.000) 0.618 4.196 ( 1.028 0.000 0.000) 1.028 4.203 ( -0.916 0.000 0.000) 0.916 4.225 ( 0.047 0.000 0.000) 0.047 4.230 ( 0.177 0.000 0.000) 0.177 4.258 ( 3.633 0.000 0.000) 3.633 4.293 ( 2.964 0.000 0.000) 2.964 4.309 ( 6.324 0.000 0.000) 6.324 4.374 ( 4.404 0.000 0.000) 4.404 4.383 ( -1.845 0.000 0.000) 1.845 4.401 ( -0.959 0.000 0.000) 0.959 4.474 ( -1.722 0.000 0.000) 1.722 4.495 ( -1.899 0.000 0.000) 1.899 4.511 ( 10.151 0.000 0.000) 10.151 4.525 ( -0.590 0.000 0.000) 0.590 4.547 ( -0.985 0.000 0.000) 0.985 4.561 ( 0.032 0.000 0.000) 0.032 4.561 ( 0.292 0.000 0.000) 0.292 4.635 ( 9.155 0.000 0.000) 9.155 4.851 ( -4.361 0.000 0.000) 4.361 4.990 ( 8.773 0.000 0.000) 8.773 5.026 ( -6.989 0.000 0.000) 6.989 5.363 ( 0.261 0.000 0.000) 0.261 5.364 ( 0.306 0.000 0.000) 0.306 5.371 ( 0.982 0.000 0.000) 0.982 5.373 ( 1.083 0.000 0.000) 1.083 5.386 ( 2.116 0.000 0.000) 2.116 5.435 ( -0.928 0.000 0.000) 0.928 5.436 ( -0.873 0.000 0.000) 0.873 5.445 ( -0.229 0.000 0.000) 0.229 5.453 ( -8.663 0.000 0.000) 8.663 6.223 ( 0.210 0.000 0.000) 0.210 6.225 ( -0.134 0.000 0.000) 0.134 6.265 ( 3.675 0.000 0.000) 3.675 6.274 ( 2.803 0.000 0.000) 2.803 6.344 ( 7.244 0.000 0.000) 7.244 6.539 ( -7.524 0.000 0.000) 7.524 6.548 ( -7.036 0.000 0.000) 7.036 6.641 ( 1.217 0.000 0.000) 1.217 6.715 ( -2.590 0.000 0.000) 2.590 6.750 ( -9.486 0.000 0.000) 9.486 6.803 ( 2.133 0.000 0.000) 2.133 6.861 ( -0.508 0.000 0.000) 0.508 6.949 ( 4.033 0.000 0.000) 4.033 6.993 ( -0.604 0.000 0.000) 0.604 6.994 ( -0.345 0.000 0.000) 0.345 7.004 ( 0.159 0.000 0.000) 0.159 7.031 ( 1.267 0.000 0.000) 1.267 7.080 ( -0.790 0.000 0.000) 0.790 7.090 ( 0.107 0.000 0.000) 0.107 7.105 ( -0.579 0.000 0.000) 0.579 7.147 ( 0.466 0.000 0.000) 0.466 7.157 ( 1.185 0.000 0.000) 1.185 7.175 ( -0.546 0.000 0.000) 0.546 7.188 ( 0.740 0.000 0.000) 0.740 7.219 ( -1.164 0.000 0.000) 1.164 7.229 ( -0.008 0.000 0.000) 0.008 7.243 ( -1.306 0.000 0.000) 1.306 7.246 ( 0.297 0.000 0.000) 0.297 7.250 ( 0.083 0.000 0.000) 0.083 7.278 ( -1.134 0.000 0.000) 1.134 7.280 ( -0.709 0.000 0.000) 0.709 7.317 ( -2.539 0.000 0.000) 2.539 7.320 ( 1.634 0.000 0.000) 1.634 7.395 ( -0.920 0.000 0.000) 0.920 7.446 ( 2.888 0.000 0.000) 2.888 7.455 ( 8.544 0.000 0.000) 8.544 7.549 ( -1.662 0.000 0.000) 1.662 7.575 ( 0.746 0.000 0.000) 0.746 7.586 ( 0.473 0.000 0.000) 0.473 7.591 ( -0.007 0.000 0.000) 0.007 7.592 ( 0.106 0.000 0.000) 0.106 7.594 ( 1.204 0.000 0.000) 1.204 7.635 ( 4.649 0.000 0.000) 4.649 7.718 ( -2.865 0.000 0.000) 2.865 7.728 ( -2.962 0.000 0.000) 2.962 7.757 ( 0.627 0.000 0.000) 0.627 7.764 ( -1.200 0.000 0.000) 1.200 7.779 ( 1.838 0.000 0.000) 1.838 7.783 ( -0.356 0.000 0.000) 0.356 7.848 ( -0.877 0.000 0.000) 0.877 7.861 ( 0.574 0.000 0.000) 0.574 7.890 ( 1.351 0.000 0.000) 1.351 7.894 ( 0.887 0.000 0.000) 0.887 7.945 ( -2.404 0.000 0.000) 2.404 7.957 ( -1.303 0.000 0.000) 1.303 7.958 ( -1.256 0.000 0.000) 1.256 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( -0.041 0.000 0.000) 0.041 0.336 ( 0.041 0.000 0.000) 0.041 0.486 ( -5.460 0.000 0.000) 5.460 0.486 ( 5.460 0.000 0.000) 5.460 0.527 ( -6.928 0.000 0.000) 6.928 0.527 ( 6.928 0.000 0.000) 6.928 0.545 ( -5.575 0.000 0.000) 5.575 0.545 ( 5.575 0.000 0.000) 5.575 0.576 ( -2.683 0.000 0.000) 2.683 0.576 ( 2.683 0.000 0.000) 2.683 0.608 ( -4.352 0.000 0.000) 4.352 0.608 ( 4.352 0.000 0.000) 4.352 0.758 ( -3.247 0.000 0.000) 3.247 0.758 ( 3.247 0.000 0.000) 3.247 0.806 ( -0.362 0.000 0.000) 0.362 0.806 ( 0.362 0.000 0.000) 0.362 0.839 ( -4.415 0.000 0.000) 4.415 0.839 ( 4.415 0.000 0.000) 4.415 0.842 ( -2.418 0.000 0.000) 2.418 0.842 ( 2.418 0.000 0.000) 2.418 0.913 ( -3.983 0.000 0.000) 3.983 0.913 ( 3.983 0.000 0.000) 3.983 0.946 ( -1.491 0.000 0.000) 1.491 0.946 ( 1.491 0.000 0.000) 1.491 0.995 ( -5.402 0.000 0.000) 5.402 0.995 ( 5.402 0.000 0.000) 5.402 1.042 ( -1.270 0.000 0.000) 1.270 1.042 ( 1.270 0.000 0.000) 1.270 1.098 ( -0.931 0.000 0.000) 0.931 1.098 ( 0.931 0.000 0.000) 0.931 1.110 ( -1.268 0.000 0.000) 1.268 1.110 ( 1.268 0.000 0.000) 1.268 1.141 ( -6.851 0.000 0.000) 6.851 1.141 ( 6.851 0.000 0.000) 6.851 1.181 ( -0.150 0.000 0.000) 0.150 1.181 ( 0.150 0.000 0.000) 0.150 1.192 ( -2.612 0.000 0.000) 2.612 1.192 ( 2.612 0.000 0.000) 2.612 1.273 ( -1.882 0.000 0.000) 1.882 1.273 ( 1.882 0.000 0.000) 1.882 1.295 ( -5.096 0.000 0.000) 5.096 1.295 ( 5.096 0.000 0.000) 5.096 1.320 ( -0.622 0.000 0.000) 0.622 1.320 ( 0.622 0.000 0.000) 0.622 1.379 ( -5.676 0.000 0.000) 5.676 1.379 ( 5.676 0.000 0.000) 5.676 1.424 ( -0.471 0.000 0.000) 0.471 1.424 ( 0.471 0.000 0.000) 0.471 1.441 ( -4.594 0.000 0.000) 4.594 1.441 ( 4.594 0.000 0.000) 4.594 1.503 ( -6.046 0.000 0.000) 6.046 1.503 ( 6.046 0.000 0.000) 6.046 1.567 ( -0.311 0.000 0.000) 0.311 1.567 ( 0.311 0.000 0.000) 0.311 1.571 ( -0.402 0.000 0.000) 0.402 1.571 ( 0.402 0.000 0.000) 0.402 1.584 ( -4.070 0.000 0.000) 4.070 1.584 ( 4.070 0.000 0.000) 4.070 1.611 ( -0.257 0.000 0.000) 0.257 1.611 ( 0.257 0.000 0.000) 0.257 1.667 ( -4.714 0.000 0.000) 4.714 1.667 ( 4.714 0.000 0.000) 4.714 1.681 ( -0.623 0.000 0.000) 0.623 1.681 ( 0.623 0.000 0.000) 0.623 1.707 ( -3.379 0.000 0.000) 3.379 1.707 ( 3.379 0.000 0.000) 3.379 1.802 ( -0.173 0.000 0.000) 0.173 1.802 ( 0.173 0.000 0.000) 0.173 1.821 ( -1.599 0.000 0.000) 1.599 1.821 ( 1.599 0.000 0.000) 1.599 1.845 ( -0.857 0.000 0.000) 0.857 1.845 ( 0.857 0.000 0.000) 0.857 1.910 ( -1.893 0.000 0.000) 1.893 1.910 ( 1.893 0.000 0.000) 1.893 1.922 ( -4.140 0.000 0.000) 4.140 1.922 ( 4.140 0.000 0.000) 4.140 2.054 ( -4.987 0.000 0.000) 4.987 2.054 ( 4.987 0.000 0.000) 4.987 2.064 ( -6.258 0.000 0.000) 6.258 2.064 ( 6.258 0.000 0.000) 6.258 2.153 ( -0.312 0.000 0.000) 0.312 2.153 ( 0.312 0.000 0.000) 0.312 2.214 ( -0.399 0.000 0.000) 0.399 2.214 ( 0.399 0.000 0.000) 0.399 2.303 ( -6.970 0.000 0.000) 6.970 2.303 ( 6.970 0.000 0.000) 6.970 2.449 ( -1.949 0.000 0.000) 1.949 2.449 ( 1.949 0.000 0.000) 1.949 2.490 ( -3.850 0.000 0.000) 3.850 2.490 ( 3.850 0.000 0.000) 3.850 2.511 ( -0.040 0.000 0.000) 0.040 2.511 ( 0.040 0.000 0.000) 0.040 2.549 ( -0.001 0.000 0.000) 0.001 2.549 ( 0.001 0.000 0.000) 0.001 2.812 ( -3.521 0.000 0.000) 3.521 2.812 ( 3.521 0.000 0.000) 3.521 2.838 ( -5.071 0.000 0.000) 5.071 2.838 ( 5.071 0.000 0.000) 5.071 2.972 ( -5.109 0.000 0.000) 5.109 2.972 ( 5.109 0.000 0.000) 5.109 3.023 ( -9.273 0.000 0.000) 9.273 3.023 ( 9.273 0.000 0.000) 9.273 3.169 ( -2.051 0.000 0.000) 2.051 3.169 ( 2.051 0.000 0.000) 2.051 3.200 ( -1.577 0.000 0.000) 1.577 3.200 ( 1.577 0.000 0.000) 1.577 3.288 ( -2.376 0.000 0.000) 2.376 3.288 ( 2.376 0.000 0.000) 2.376 3.313 ( -0.301 0.000 0.000) 0.301 3.313 ( 0.301 0.000 0.000) 0.301 3.547 ( -5.909 0.000 0.000) 5.909 3.547 ( 5.909 0.000 0.000) 5.909 3.702 ( -1.473 0.000 0.000) 1.473 3.702 ( 1.473 0.000 0.000) 1.473 3.710 ( -0.286 0.000 0.000) 0.286 3.710 ( 0.286 0.000 0.000) 0.286 3.806 ( -1.745 0.000 0.000) 1.745 3.806 ( 1.745 0.000 0.000) 1.745 3.963 ( -4.783 0.000 0.000) 4.783 3.963 ( 4.783 0.000 0.000) 4.783 4.065 ( -2.261 0.000 0.000) 2.261 4.065 ( 2.261 0.000 0.000) 2.261 4.067 ( -0.611 0.000 0.000) 0.611 4.067 ( 0.611 0.000 0.000) 0.611 4.119 ( -0.617 0.000 0.000) 0.617 4.119 ( 0.617 0.000 0.000) 0.617 4.144 ( -2.318 0.000 0.000) 2.318 4.144 ( 2.318 0.000 0.000) 2.318 4.170 ( -2.267 0.000 0.000) 2.267 4.170 ( 2.267 0.000 0.000) 2.267 4.202 ( -1.550 0.000 0.000) 1.550 4.202 ( 1.550 0.000 0.000) 1.550 4.220 ( -1.014 0.000 0.000) 1.014 4.220 ( 1.014 0.000 0.000) 1.014 4.332 ( -3.106 0.000 0.000) 3.106 4.332 ( 3.106 0.000 0.000) 3.106 4.364 ( -2.800 0.000 0.000) 2.800 4.364 ( 2.800 0.000 0.000) 2.800 4.418 ( -3.748 0.000 0.000) 3.748 4.418 ( 3.748 0.000 0.000) 3.748 4.443 ( -2.982 0.000 0.000) 2.982 4.443 ( 2.982 0.000 0.000) 2.982 4.526 ( -0.717 0.000 0.000) 0.717 4.526 ( 0.717 0.000 0.000) 0.717 4.561 ( -0.047 0.000 0.000) 0.047 4.561 ( 0.047 0.000 0.000) 0.047 4.720 ( -8.374 0.000 0.000) 8.374 4.720 ( 8.374 0.000 0.000) 8.374 4.843 ( -10.195 0.000 0.000) 10.195 4.843 ( 10.195 0.000 0.000) 10.195 5.223 ( -12.454 0.000 0.000) 12.454 5.223 ( 12.454 0.000 0.000) 12.454 5.367 ( -0.089 0.000 0.000) 0.089 5.367 ( 0.089 0.000 0.000) 0.089 5.389 ( -0.163 0.000 0.000) 0.163 5.389 ( 0.163 0.000 0.000) 0.163 5.420 ( -0.093 0.000 0.000) 0.093 5.420 ( 0.093 0.000 0.000) 0.093 5.428 ( -1.528 0.000 0.000) 1.528 5.428 ( 1.528 0.000 0.000) 1.528 6.224 ( -0.029 0.000 0.000) 0.029 6.224 ( 0.029 0.000 0.000) 0.029 6.378 ( -7.145 0.000 0.000) 7.145 6.378 ( 7.145 0.000 0.000) 7.145 6.386 ( -7.532 0.000 0.000) 7.532 6.386 ( 7.532 0.000 0.000) 7.532 6.533 ( -10.592 0.000 0.000) 10.592 6.533 ( 10.592 0.000 0.000) 10.592 6.673 ( -1.747 0.000 0.000) 1.747 6.673 ( 1.747 0.000 0.000) 1.747 6.842 ( -1.450 0.000 0.000) 1.450 6.842 ( 1.450 0.000 0.000) 1.450 6.989 ( -0.118 0.000 0.000) 0.118 6.989 ( 0.118 0.000 0.000) 0.118 6.999 ( -0.963 0.000 0.000) 0.963 6.999 ( 0.963 0.000 0.000) 0.963 7.059 ( -1.253 0.000 0.000) 1.253 7.059 ( 1.253 0.000 0.000) 1.253 7.094 ( -0.384 0.000 0.000) 0.384 7.094 ( 0.384 0.000 0.000) 0.384 7.161 ( -0.746 0.000 0.000) 0.746 7.161 ( 0.746 0.000 0.000) 0.746 7.188 ( -1.657 0.000 0.000) 1.657 7.188 ( 1.657 0.000 0.000) 1.657 7.211 ( -1.375 0.000 0.000) 1.375 7.211 ( 1.375 0.000 0.000) 1.375 7.250 ( -1.354 0.000 0.000) 1.354 7.250 ( 1.354 0.000 0.000) 1.354 7.258 ( -0.214 0.000 0.000) 0.214 7.258 ( 0.214 0.000 0.000) 0.214 7.272 ( -1.157 0.000 0.000) 1.157 7.272 ( 1.157 0.000 0.000) 1.157 7.361 ( -2.092 0.000 0.000) 2.092 7.361 ( 2.092 0.000 0.000) 2.092 7.504 ( -2.608 0.000 0.000) 2.608 7.504 ( 2.608 0.000 0.000) 2.608 7.587 ( -0.747 0.000 0.000) 0.747 7.587 ( 0.747 0.000 0.000) 0.747 7.591 ( -0.369 0.000 0.000) 0.369 7.591 ( 0.369 0.000 0.000) 0.369 7.623 ( -6.345 0.000 0.000) 6.345 7.623 ( 6.345 0.000 0.000) 6.345 7.646 ( -3.638 0.000 0.000) 3.638 7.646 ( 3.638 0.000 0.000) 3.638 7.727 ( -3.296 0.000 0.000) 3.296 7.727 ( 3.296 0.000 0.000) 3.296 7.770 ( -0.640 0.000 0.000) 0.640 7.770 ( 0.640 0.000 0.000) 0.640 7.819 ( -1.832 0.000 0.000) 1.832 7.819 ( 1.832 0.000 0.000) 1.832 7.889 ( -2.340 0.000 0.000) 2.340 7.889 ( 2.340 0.000 0.000) 2.340 7.924 ( -1.757 0.000 0.000) 1.757 7.924 ( 1.757 0.000 0.000) 1.757 7.925 ( -1.807 0.000 0.000) 1.807 7.925 ( 1.807 0.000 0.000) 1.807 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 1.195 0.980 0.000) 1.545 0.349 ( 4.235 7.750 0.000) 8.831 0.371 ( 6.986 4.870 0.000) 8.516 0.444 ( 3.258 3.673 0.000) 4.910 0.454 ( 3.192 5.563 0.000) 6.414 0.540 ( -3.407 -2.207 0.000) 4.060 0.556 ( -0.473 -0.854 0.000) 0.976 0.559 ( -1.187 -0.720 0.000) 1.388 0.600 ( -0.384 -1.047 0.000) 1.115 0.615 ( 4.165 1.775 0.000) 4.527 0.678 ( -0.345 -1.386 0.000) 1.428 0.692 ( 0.558 -2.010 0.000) 2.086 0.717 ( 0.745 0.871 0.000) 1.146 0.735 ( 1.335 -0.339 0.000) 1.378 0.772 ( -0.903 2.091 0.000) 2.278 0.774 ( -0.807 4.507 0.000) 4.578 0.791 ( 2.769 3.691 0.000) 4.614 0.801 ( 6.744 6.263 0.000) 9.204 0.811 ( 4.271 -0.298 0.000) 4.282 0.892 ( 0.649 0.605 0.000) 0.887 0.894 ( -4.284 -1.230 0.000) 4.457 0.938 ( 0.338 -3.398 0.000) 3.415 0.946 ( -4.044 -1.261 0.000) 4.236 0.969 ( 5.523 -1.756 0.000) 5.795 0.972 ( 0.207 -0.026 0.000) 0.209 1.009 ( 2.691 5.593 0.000) 6.207 1.035 ( -2.988 -2.654 0.000) 3.996 1.049 ( -2.811 -2.024 0.000) 3.464 1.092 ( -0.881 2.513 0.000) 2.663 1.095 ( 0.365 1.710 0.000) 1.748 1.111 ( 0.613 -1.864 0.000) 1.962 1.118 ( -0.302 0.966 0.000) 1.012 1.143 ( 0.607 0.495 0.000) 0.783 1.150 ( 5.399 0.423 0.000) 5.415 1.169 ( -0.352 1.344 0.000) 1.389 1.169 ( 1.048 0.924 0.000) 1.397 1.211 ( -0.355 3.720 0.000) 3.736 1.220 ( 3.598 1.753 0.000) 4.002 1.239 ( 2.500 3.223 0.000) 4.079 1.247 ( 0.322 -3.023 0.000) 3.040 1.293 ( 3.456 1.478 0.000) 3.759 1.316 ( 2.036 3.956 0.000) 4.449 1.334 ( 0.876 5.531 0.000) 5.600 1.358 ( 1.689 0.886 0.000) 1.907 1.391 ( 2.735 5.846 0.000) 6.454 1.404 ( 0.992 -1.407 0.000) 1.722 1.420 ( 5.864 -1.548 0.000) 6.064 1.427 ( -3.877 2.471 0.000) 4.598 1.464 ( 3.511 1.735 0.000) 3.916 1.466 ( 0.394 0.231 0.000) 0.456 1.493 ( 3.325 -0.685 0.000) 3.394 1.517 ( 0.143 0.987 0.000) 0.997 1.533 ( -2.643 0.764 0.000) 2.751 1.553 ( 0.660 1.682 0.000) 1.807 1.565 ( -1.606 -0.641 0.000) 1.729 1.572 ( 1.084 0.841 0.000) 1.372 1.595 ( -3.218 0.870 0.000) 3.334 1.603 ( -0.007 -0.810 0.000) 0.810 1.606 ( 0.859 -5.417 0.000) 5.485 1.622 ( 0.176 1.182 0.000) 1.195 1.634 ( -2.266 0.429 0.000) 2.307 1.659 ( 3.060 -1.791 0.000) 3.545 1.664 ( 1.296 -1.867 0.000) 2.272 1.681 ( -0.747 1.448 0.000) 1.629 1.699 ( -3.956 -0.850 0.000) 4.046 1.781 ( -0.167 -1.459 0.000) 1.469 1.790 ( -4.811 -0.647 0.000) 4.854 1.815 ( 3.513 1.398 0.000) 3.781 1.818 ( 0.181 0.002 0.000) 0.181 1.830 ( -0.685 -2.302 0.000) 2.402 1.840 ( 0.075 -0.145 0.000) 0.163 1.859 ( 1.708 1.366 0.000) 2.187 1.868 ( 1.371 1.093 0.000) 1.753 1.883 ( -1.045 1.832 0.000) 2.109 1.937 ( 0.189 2.627 0.000) 2.633 1.948 ( 3.671 0.792 0.000) 3.755 2.000 ( 1.968 1.002 0.000) 2.209 2.050 ( 1.891 -3.165 0.000) 3.687 2.056 ( -3.212 3.434 0.000) 4.702 2.149 ( -2.570 -1.587 0.000) 3.020 2.154 ( -2.282 -3.235 0.000) 3.959 2.172 ( 0.155 -2.473 0.000) 2.478 2.188 ( -2.424 0.180 0.000) 2.430 2.200 ( -1.102 -0.566 0.000) 1.239 2.219 ( 0.191 -0.925 0.000) 0.945 2.427 ( 1.215 0.924 0.000) 1.527 2.440 ( 1.682 1.428 0.000) 2.206 2.475 ( -1.672 1.668 0.000) 2.362 2.483 ( 1.943 -0.964 0.000) 2.169 2.496 ( -0.338 0.532 0.000) 0.630 2.540 ( -3.256 -1.119 0.000) 3.442 2.553 ( -0.616 -2.182 0.000) 2.267 2.564 ( -1.846 -0.825 0.000) 2.022 2.607 ( 3.535 -12.986 0.000) 13.458 2.610 ( -9.877 3.016 0.000) 10.328 2.770 ( 2.242 2.039 0.000) 3.030 2.864 ( -3.648 -2.297 0.000) 4.311 2.871 ( 0.940 0.510 0.000) 1.070 2.908 ( -1.202 0.554 0.000) 1.323 2.917 ( 3.212 1.494 0.000) 3.542 3.037 ( -8.855 -9.324 0.000) 12.859 3.149 ( 1.388 1.029 0.000) 1.728 3.170 ( 2.333 1.656 0.000) 2.861 3.175 ( 1.253 -0.249 0.000) 1.277 3.216 ( -0.231 -0.423 0.000) 0.482 3.241 ( -1.773 0.813 0.000) 1.950 3.255 ( -9.393 0.620 0.000) 9.413 3.293 ( -0.961 -6.313 0.000) 6.386 3.318 ( -2.217 -2.143 0.000) 3.083 3.335 ( -3.244 -1.117 0.000) 3.431 3.358 ( 0.876 -5.544 0.000) 5.612 3.565 ( -8.697 -9.513 0.000) 12.889 3.684 ( 0.583 0.566 0.000) 0.813 3.708 ( -0.386 -0.428 0.000) 0.576 3.716 ( -0.677 -0.326 0.000) 0.751 3.722 ( -0.328 -0.687 0.000) 0.761 3.806 ( 3.862 4.262 0.000) 5.752 3.879 ( 3.324 0.319 0.000) 3.339 3.893 ( 0.662 4.696 0.000) 4.742 4.025 ( -0.798 -0.345 0.000) 0.869 4.037 ( 0.031 0.637 0.000) 0.637 4.092 ( 0.342 -0.899 0.000) 0.962 4.096 ( 0.239 -1.160 0.000) 1.184 4.102 ( -0.722 1.168 0.000) 1.374 4.102 ( -1.034 0.566 0.000) 1.178 4.109 ( -0.390 -1.054 0.000) 1.123 4.128 ( 0.460 -0.937 0.000) 1.044 4.133 ( -0.250 0.994 0.000) 1.025 4.140 ( 1.491 1.506 0.000) 2.119 4.194 ( -0.022 0.989 0.000) 0.990 4.216 ( 1.106 -0.135 0.000) 1.114 4.229 ( 1.507 -0.172 0.000) 1.517 4.230 ( 1.037 0.949 0.000) 1.406 4.272 ( 1.103 2.652 0.000) 2.872 4.302 ( -0.350 5.343 0.000) 5.355 4.318 ( 2.433 3.136 0.000) 3.969 4.331 ( 4.802 -2.192 0.000) 5.279 4.382 ( -0.139 -1.120 0.000) 1.129 4.393 ( 0.361 1.351 0.000) 1.398 4.434 ( 4.143 3.973 0.000) 5.740 4.474 ( -0.869 -1.865 0.000) 2.058 4.504 ( -0.760 -0.981 0.000) 1.241 4.522 ( 4.023 -0.347 0.000) 4.038 4.536 ( -0.864 -1.346 0.000) 1.599 4.540 ( -0.372 0.356 0.000) 0.515 4.560 ( 1.144 0.227 0.000) 1.166 4.611 ( -2.388 8.347 0.000) 8.682 4.659 ( 9.178 4.051 0.000) 10.032 4.869 ( -6.840 1.176 0.000) 6.940 4.943 ( 8.599 -4.445 0.000) 9.680 5.007 ( -4.994 0.650 0.000) 5.036 5.364 ( -4.361 -4.631 0.000) 6.362 5.373 ( 0.255 0.964 0.000) 0.997 5.375 ( -0.071 -0.616 0.000) 0.620 5.382 ( -1.440 -0.705 0.000) 1.603 5.384 ( 0.943 1.058 0.000) 1.417 5.390 ( 0.996 0.288 0.000) 1.036 5.426 ( -0.711 -0.837 0.000) 1.098 5.436 ( -0.192 -0.821 0.000) 0.843 5.442 ( -0.782 -0.093 0.000) 0.787 6.228 ( 1.146 1.038 0.000) 1.546 6.265 ( -0.032 3.680 0.000) 3.681 6.267 ( 3.696 -0.339 0.000) 3.711 6.339 ( 3.644 4.401 0.000) 5.714 6.367 ( 4.421 4.071 0.000) 6.010 6.467 ( -5.432 -4.368 0.000) 6.970 6.568 ( 1.976 -6.307 0.000) 6.609 6.582 ( -6.707 0.984 0.000) 6.779 6.670 ( -2.708 -4.266 0.000) 5.053 6.747 ( -5.137 1.722 0.000) 5.418 6.748 ( -0.198 -9.307 0.000) 9.309 6.819 ( -7.159 -0.162 0.000) 7.160 6.942 ( 3.680 0.183 0.000) 3.685 6.986 ( -0.612 -0.948 0.000) 1.128 6.991 ( 0.112 -0.015 0.000) 0.113 7.004 ( 0.267 -0.315 0.000) 0.413 7.041 ( 0.910 0.869 0.000) 1.258 7.079 ( -0.626 0.337 0.000) 0.711 7.083 ( 0.263 -0.650 0.000) 0.701 7.108 ( -0.365 -0.448 0.000) 0.578 7.152 ( -0.081 0.790 0.000) 0.794 7.154 ( 0.445 0.065 0.000) 0.450 7.177 ( 0.268 -0.535 0.000) 0.599 7.191 ( 0.375 0.841 0.000) 0.921 7.209 ( -0.673 -1.224 0.000) 1.397 7.233 ( 0.097 0.008 0.000) 0.098 7.234 ( -1.398 0.566 0.000) 1.508 7.239 ( -0.671 0.755 0.000) 1.011 7.242 ( 0.228 -1.065 0.000) 1.089 7.264 ( 0.535 0.348 0.000) 0.638 7.280 ( 0.122 -1.183 0.000) 1.189 7.311 ( -1.508 -0.947 0.000) 1.781 7.432 ( 2.880 2.605 0.000) 3.883 7.445 ( 4.466 0.735 0.000) 4.526 7.448 ( -0.548 8.190 0.000) 8.209 7.476 ( 5.320 1.512 0.000) 5.531 7.560 ( 2.193 -1.333 0.000) 2.566 7.584 ( -0.433 1.050 0.000) 1.136 7.590 ( 0.169 0.316 0.000) 0.359 7.592 ( 0.784 0.054 0.000) 0.785 7.593 ( 0.145 0.035 0.000) 0.149 7.614 ( -1.762 3.575 0.000) 3.986 7.641 ( 4.032 0.546 0.000) 4.068 7.705 ( -2.261 -1.953 0.000) 2.988 7.727 ( -3.137 -0.558 0.000) 3.186 7.729 ( 0.950 -2.636 0.000) 2.802 7.764 ( -0.273 -0.169 0.000) 0.321 7.771 ( -1.057 -0.281 0.000) 1.094 7.794 ( 1.338 1.438 0.000) 1.964 7.848 ( -0.923 0.207 0.000) 0.946 7.855 ( 0.443 -0.644 0.000) 0.781 7.895 ( 0.697 0.594 0.000) 0.915 7.898 ( 0.419 0.506 0.000) 0.657 7.917 ( -2.316 -2.296 0.000) 3.262 7.946 ( -1.119 -1.097 0.000) 1.567 7.947 ( -0.999 -1.094 0.000) 1.481 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( -2.246 1.525 0.000) 2.714 0.359 ( 2.246 1.525 0.000) 2.714 0.473 ( -0.850 -1.985 0.000) 2.159 0.473 ( 0.850 -1.985 0.000) 2.159 0.482 ( -2.667 0.308 0.000) 2.685 0.482 ( 2.667 0.308 0.000) 2.685 0.576 ( -0.926 1.967 0.000) 2.174 0.576 ( 0.926 1.967 0.000) 2.174 0.619 ( -4.560 2.337 0.000) 5.124 0.619 ( 4.560 2.337 0.000) 5.124 0.689 ( -2.654 5.168 0.000) 5.809 0.689 ( 2.654 5.168 0.000) 5.809 0.718 ( -0.699 -1.552 0.000) 1.702 0.718 ( 0.699 -1.552 0.000) 1.702 0.784 ( -1.620 -0.996 0.000) 1.902 0.784 ( 1.620 -0.996 0.000) 1.902 0.831 ( -0.977 -3.466 0.000) 3.601 0.831 ( 0.977 -3.466 0.000) 3.601 0.853 ( -1.518 2.052 0.000) 2.552 0.853 ( 1.518 2.052 0.000) 2.552 0.881 ( -3.020 -1.067 0.000) 3.203 0.881 ( 3.020 -1.067 0.000) 3.203 0.969 ( -0.163 -2.622 0.000) 2.627 0.969 ( 0.163 -2.622 0.000) 2.627 1.028 ( -0.416 0.986 0.000) 1.070 1.028 ( 0.416 0.986 0.000) 1.070 1.038 ( -0.083 -0.160 0.000) 0.180 1.038 ( 0.083 -0.160 0.000) 0.180 1.094 ( -0.508 2.410 0.000) 2.463 1.094 ( 0.508 2.410 0.000) 2.463 1.149 ( -0.405 3.266 0.000) 3.291 1.149 ( 0.405 3.266 0.000) 3.291 1.156 ( -3.180 -0.219 0.000) 3.188 1.156 ( 3.180 -0.219 0.000) 3.188 1.189 ( -1.596 0.776 0.000) 1.775 1.189 ( 1.596 0.776 0.000) 1.775 1.238 ( -2.230 4.111 0.000) 4.677 1.238 ( 2.230 4.111 0.000) 4.677 1.286 ( -5.297 2.618 0.000) 5.909 1.286 ( 5.297 2.618 0.000) 5.909 1.338 ( -3.611 3.142 0.000) 4.786 1.338 ( 3.611 3.142 0.000) 4.786 1.354 ( -5.789 1.940 0.000) 6.106 1.354 ( 5.789 1.940 0.000) 6.106 1.380 ( -0.332 3.479 0.000) 3.495 1.380 ( 0.332 3.479 0.000) 3.495 1.440 ( -3.374 -1.326 0.000) 3.625 1.440 ( 3.374 -1.326 0.000) 3.625 1.478 ( -5.122 1.368 0.000) 5.302 1.478 ( 5.122 1.368 0.000) 5.302 1.518 ( -2.636 2.579 0.000) 3.688 1.518 ( 2.636 2.579 0.000) 3.688 1.555 ( -0.371 -0.175 0.000) 0.410 1.555 ( 0.371 -0.175 0.000) 0.410 1.568 ( -3.493 -0.223 0.000) 3.500 1.568 ( 3.493 -0.223 0.000) 3.500 1.572 ( -0.518 -0.872 0.000) 1.014 1.572 ( 0.518 -0.872 0.000) 1.014 1.629 ( -1.678 -3.822 0.000) 4.174 1.629 ( 1.678 -3.822 0.000) 4.174 1.646 ( -2.389 1.022 0.000) 2.598 1.646 ( 2.389 1.022 0.000) 2.598 1.678 ( -0.394 -0.782 0.000) 0.876 1.678 ( 0.394 -0.782 0.000) 0.876 1.695 ( -0.822 0.014 0.000) 0.822 1.695 ( 0.822 0.014 0.000) 0.822 1.784 ( -2.651 -2.870 0.000) 3.907 1.784 ( 2.651 -2.870 0.000) 3.907 1.829 ( -1.657 2.049 0.000) 2.635 1.829 ( 1.657 2.049 0.000) 2.635 1.862 ( -1.027 0.371 0.000) 1.092 1.862 ( 1.027 0.371 0.000) 1.092 1.916 ( -0.885 1.694 0.000) 1.911 1.916 ( 0.885 1.694 0.000) 1.911 1.948 ( -3.445 3.175 0.000) 4.685 1.948 ( 3.445 3.175 0.000) 4.685 2.048 ( -3.644 -0.650 0.000) 3.701 2.048 ( 3.644 -0.650 0.000) 3.701 2.089 ( -3.875 1.679 0.000) 4.224 2.089 ( 3.875 1.679 0.000) 4.224 2.126 ( -1.585 -2.026 0.000) 2.572 2.126 ( 1.585 -2.026 0.000) 2.572 2.180 ( -0.711 -2.467 0.000) 2.567 2.180 ( 0.711 -2.467 0.000) 2.567 2.302 ( -9.238 0.780 0.000) 9.271 2.302 ( 9.238 0.780 0.000) 9.271 2.457 ( -1.444 1.062 0.000) 1.793 2.457 ( 1.444 1.062 0.000) 1.793 2.495 ( -2.940 0.359 0.000) 2.962 2.495 ( 2.940 0.359 0.000) 2.962 2.520 ( -1.150 0.525 0.000) 1.265 2.520 ( 1.150 0.525 0.000) 1.265 2.540 ( -0.381 -0.834 0.000) 0.917 2.540 ( 0.381 -0.834 0.000) 0.917 2.732 ( -8.087 -11.137 0.000) 13.763 2.732 ( 8.087 -11.137 0.000) 13.763 2.847 ( -4.700 0.576 0.000) 4.736 2.847 ( 4.700 0.576 0.000) 4.736 2.906 ( -2.697 -2.388 0.000) 3.603 2.906 ( 2.697 -2.388 0.000) 3.603 3.028 ( -8.214 2.178 0.000) 8.498 3.028 ( 8.214 2.178 0.000) 8.498 3.182 ( -1.500 1.331 0.000) 2.006 3.182 ( 1.500 1.331 0.000) 2.006 3.212 ( -0.282 1.640 0.000) 1.664 3.212 ( 0.282 1.640 0.000) 1.664 3.266 ( -1.583 -2.289 0.000) 2.783 3.266 ( 1.583 -2.289 0.000) 2.783 3.290 ( -0.906 -2.366 0.000) 2.534 3.290 ( 0.906 -2.366 0.000) 2.534 3.408 ( -4.848 -10.408 0.000) 11.481 3.408 ( 4.848 -10.408 0.000) 11.481 3.701 ( -0.511 0.144 0.000) 0.530 3.701 ( 0.511 0.144 0.000) 0.530 3.711 ( -0.412 -0.083 0.000) 0.420 3.711 ( 0.412 -0.083 0.000) 0.420 3.876 ( -2.260 5.025 0.000) 5.509 3.876 ( 2.260 5.025 0.000) 5.509 3.961 ( -4.225 0.085 0.000) 4.226 3.961 ( 4.225 0.085 0.000) 4.226 4.066 ( -1.826 0.744 0.000) 1.972 4.066 ( 1.826 0.744 0.000) 1.972 4.089 ( -0.214 0.732 0.000) 0.762 4.089 ( 0.214 0.732 0.000) 0.762 4.111 ( -0.177 -0.476 0.000) 0.508 4.111 ( 0.177 -0.476 0.000) 0.508 4.132 ( -0.217 -1.337 0.000) 1.355 4.132 ( 0.217 -1.337 0.000) 1.355 4.174 ( -1.440 1.547 0.000) 2.113 4.174 ( 1.440 1.547 0.000) 2.113 4.234 ( -0.759 1.547 0.000) 1.723 4.234 ( 0.759 1.547 0.000) 1.723 4.266 ( -1.797 2.427 0.000) 3.020 4.266 ( 1.797 2.427 0.000) 3.020 4.327 ( -2.132 0.993 0.000) 2.352 4.327 ( 2.132 0.993 0.000) 2.352 4.372 ( -1.104 0.461 0.000) 1.197 4.372 ( 1.104 0.461 0.000) 1.197 4.430 ( -2.716 -0.803 0.000) 2.833 4.430 ( 2.716 -0.803 0.000) 2.833 4.511 ( -0.076 -0.031 0.000) 0.082 4.511 ( 0.076 -0.031 0.000) 0.082 4.516 ( -0.869 1.342 0.000) 1.598 4.516 ( 0.869 1.342 0.000) 1.598 4.555 ( -1.925 2.808 0.000) 3.405 4.555 ( 1.925 2.808 0.000) 3.405 4.711 ( -8.857 -1.442 0.000) 8.974 4.711 ( 8.857 -1.442 0.000) 8.974 4.854 ( -9.003 3.264 0.000) 9.576 4.854 ( 9.003 3.264 0.000) 9.576 5.164 ( -11.500 -5.549 0.000) 12.769 5.164 ( 11.500 -5.549 0.000) 12.769 5.378 ( -0.170 1.045 0.000) 1.059 5.378 ( 0.170 1.045 0.000) 1.059 5.395 ( -0.646 0.354 0.000) 0.737 5.395 ( 0.646 0.354 0.000) 0.737 5.419 ( -0.049 -0.187 0.000) 0.193 5.419 ( 0.049 -0.187 0.000) 0.193 5.423 ( -0.484 -0.376 0.000) 0.613 5.423 ( 0.484 -0.376 0.000) 0.613 6.257 ( -0.985 2.753 0.000) 2.924 6.257 ( 0.985 2.753 0.000) 2.924 6.355 ( -4.803 -1.396 0.000) 5.002 6.355 ( 4.803 -1.396 0.000) 5.002 6.432 ( -6.777 3.771 0.000) 7.755 6.432 ( 6.777 3.771 0.000) 7.755 6.530 ( -9.254 -0.024 0.000) 9.254 6.530 ( 9.254 -0.024 0.000) 9.254 6.635 ( -4.702 -3.012 0.000) 5.584 6.635 ( 4.702 -3.012 0.000) 5.584 6.747 ( -0.503 -7.751 0.000) 7.768 6.747 ( 0.503 -7.751 0.000) 7.768 6.989 ( -0.577 0.059 0.000) 0.580 6.989 ( 0.577 0.059 0.000) 0.580 6.996 ( -1.028 -0.009 0.000) 1.028 6.996 ( 1.028 -0.009 0.000) 1.028 7.063 ( -1.017 0.411 0.000) 1.097 7.063 ( 1.017 0.411 0.000) 1.097 7.092 ( -0.759 -0.315 0.000) 0.821 7.092 ( 0.759 -0.315 0.000) 0.821 7.155 ( -0.223 -0.021 0.000) 0.224 7.155 ( 0.223 -0.021 0.000) 0.224 7.193 ( -1.063 -1.261 0.000) 1.650 7.193 ( 1.063 -1.261 0.000) 1.650 7.205 ( -1.030 1.096 0.000) 1.504 7.205 ( 1.030 1.096 0.000) 1.504 7.230 ( -0.029 -0.044 0.000) 0.053 7.230 ( 0.029 -0.044 0.000) 0.053 7.263 ( -1.370 -0.347 0.000) 1.413 7.263 ( 1.370 -0.347 0.000) 1.413 7.282 ( -0.276 -0.647 0.000) 0.704 7.282 ( 0.276 -0.647 0.000) 0.704 7.439 ( -0.145 6.526 0.000) 6.527 7.439 ( 0.145 6.526 0.000) 6.527 7.539 ( -3.821 2.914 0.000) 4.806 7.539 ( 3.821 2.914 0.000) 4.806 7.590 ( -0.900 0.232 0.000) 0.929 7.590 ( 0.900 0.232 0.000) 0.929 7.593 ( -0.261 0.178 0.000) 0.316 7.593 ( 0.261 0.178 0.000) 0.316 7.625 ( -6.014 -0.225 0.000) 6.018 7.625 ( 6.014 -0.225 0.000) 6.018 7.641 ( -3.770 -0.710 0.000) 3.836 7.641 ( 3.770 -0.710 0.000) 3.836 7.727 ( -3.445 -0.114 0.000) 3.447 7.727 ( 3.445 -0.114 0.000) 3.447 7.751 ( -1.041 -1.617 0.000) 1.923 7.751 ( 1.041 -1.617 0.000) 1.923 7.825 ( -1.418 0.638 0.000) 1.555 7.825 ( 1.418 0.638 0.000) 1.555 7.871 ( -1.512 -1.329 0.000) 2.013 7.871 ( 1.512 -1.329 0.000) 2.013 7.914 ( -0.282 -0.520 0.000) 0.591 7.914 ( 0.282 -0.520 0.000) 0.591 7.923 ( -0.416 -0.509 0.000) 0.658 7.923 ( 0.416 -0.509 0.000) 0.658 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 1.185 -2.962 0.000) 3.191 0.365 ( 1.185 2.962 0.000) 3.191 0.478 ( -3.297 -3.862 0.000) 5.077 0.478 ( -3.297 3.862 0.000) 5.077 0.520 ( 1.771 -3.327 0.000) 3.769 0.520 ( 1.771 3.327 0.000) 3.769 0.585 ( 0.549 -1.364 0.000) 1.470 0.585 ( 0.549 1.364 0.000) 1.470 0.617 ( 3.406 -4.615 0.000) 5.736 0.617 ( 3.406 4.615 0.000) 5.736 0.640 ( 4.285 -5.720 0.000) 7.146 0.640 ( 4.285 5.720 0.000) 7.146 0.721 ( 0.006 -0.484 0.000) 0.484 0.721 ( 0.006 0.484 0.000) 0.484 0.757 ( -1.707 -3.497 0.000) 3.891 0.757 ( -1.707 3.497 0.000) 3.891 0.828 ( -2.934 -2.090 0.000) 3.602 0.828 ( -2.934 2.090 0.000) 3.602 0.889 ( -2.639 -0.859 0.000) 2.775 0.889 ( -2.639 0.859 0.000) 2.775 0.915 ( 3.678 -5.046 0.000) 6.244 0.915 ( 3.678 5.046 0.000) 6.244 0.934 ( 0.091 -0.999 0.000) 1.003 0.934 ( 0.091 0.999 0.000) 1.003 1.016 ( -3.017 -2.040 0.000) 3.642 1.016 ( -3.017 2.040 0.000) 3.642 1.021 ( 1.634 -3.630 0.000) 3.981 1.021 ( 1.634 3.630 0.000) 3.981 1.127 ( 0.509 -0.885 0.000) 1.021 1.127 ( 0.509 0.885 0.000) 1.021 1.134 ( 4.068 -0.779 0.000) 4.142 1.134 ( 4.068 0.779 0.000) 4.142 1.167 ( 0.708 -1.125 0.000) 1.330 1.167 ( 0.708 1.125 0.000) 1.330 1.192 ( 3.916 -4.494 0.000) 5.961 1.192 ( 3.916 4.494 0.000) 5.961 1.209 ( -0.949 -1.968 0.000) 2.185 1.209 ( -0.949 1.968 0.000) 2.185 1.301 ( 3.071 -2.043 0.000) 3.689 1.301 ( 3.071 2.043 0.000) 3.689 1.337 ( 3.359 -4.616 0.000) 5.708 1.337 ( 3.359 4.616 0.000) 5.708 1.353 ( 3.776 -1.403 0.000) 4.028 1.353 ( 3.776 1.403 0.000) 4.028 1.417 ( -0.362 -1.994 0.000) 2.027 1.417 ( -0.362 1.994 0.000) 2.027 1.420 ( 3.098 -5.236 0.000) 6.084 1.420 ( 3.098 5.236 0.000) 6.084 1.468 ( 1.440 -2.513 0.000) 2.896 1.468 ( 1.440 2.513 0.000) 2.896 1.527 ( -3.066 -0.594 0.000) 3.123 1.527 ( -3.066 0.594 0.000) 3.123 1.534 ( 2.447 -3.670 0.000) 4.411 1.534 ( 2.447 3.670 0.000) 4.411 1.572 ( 0.138 -2.032 0.000) 2.037 1.572 ( 0.138 2.032 0.000) 2.037 1.593 ( 1.209 -3.787 0.000) 3.975 1.593 ( 1.209 3.787 0.000) 3.975 1.595 ( -1.620 -1.979 0.000) 2.558 1.595 ( -1.620 1.979 0.000) 2.558 1.646 ( -3.462 -2.356 0.000) 4.188 1.646 ( -3.462 2.356 0.000) 4.188 1.692 ( 1.634 -3.501 0.000) 3.863 1.692 ( 1.634 3.501 0.000) 3.863 1.698 ( -1.306 -3.317 0.000) 3.565 1.698 ( -1.306 3.317 0.000) 3.565 1.777 ( -2.733 -1.526 0.000) 3.130 1.777 ( -2.733 1.526 0.000) 3.130 1.826 ( 1.430 -0.843 0.000) 1.660 1.826 ( 1.430 0.843 0.000) 1.660 1.877 ( 0.875 -0.292 0.000) 0.922 1.877 ( 0.875 0.292 0.000) 0.922 1.927 ( 3.047 -2.026 0.000) 3.659 1.927 ( 3.047 2.026 0.000) 3.659 1.941 ( 1.902 -4.660 0.000) 5.034 1.941 ( 1.902 4.660 0.000) 5.034 2.053 ( -0.806 -5.439 0.000) 5.498 2.053 ( -0.806 5.439 0.000) 5.498 2.066 ( 0.226 -4.994 0.000) 5.000 2.066 ( 0.226 4.994 0.000) 5.000 2.136 ( -0.825 -1.761 0.000) 1.944 2.136 ( -0.825 1.761 0.000) 1.944 2.195 ( -1.884 -0.324 0.000) 1.912 2.195 ( -1.884 0.324 0.000) 1.912 2.293 ( 0.944 -10.396 0.000) 10.439 2.293 ( 0.944 10.396 0.000) 10.439 2.464 ( 1.318 -1.216 0.000) 1.794 2.464 ( 1.318 1.216 0.000) 1.794 2.500 ( 0.840 -2.729 0.000) 2.856 2.500 ( 0.840 2.729 0.000) 2.856 2.504 ( -0.693 -0.923 0.000) 1.154 2.504 ( -0.693 0.923 0.000) 1.154 2.536 ( -1.318 -1.627 0.000) 2.094 2.536 ( -1.318 1.627 0.000) 2.094 2.725 ( -11.068 -8.425 0.000) 13.910 2.725 ( -11.068 8.425 0.000) 13.910 2.828 ( 1.570 -3.156 0.000) 3.525 2.828 ( 1.570 3.156 0.000) 3.525 2.926 ( -2.599 -1.576 0.000) 3.039 2.926 ( -2.599 1.576 0.000) 3.039 3.046 ( 2.479 -9.233 0.000) 9.560 3.046 ( 2.479 9.233 0.000) 9.560 3.188 ( 1.281 -1.381 0.000) 1.883 3.188 ( 1.281 1.381 0.000) 1.883 3.208 ( 0.762 -1.704 0.000) 1.867 3.208 ( 0.762 1.704 0.000) 1.867 3.274 ( -1.289 -1.379 0.000) 1.887 3.274 ( -1.289 1.379 0.000) 1.887 3.297 ( -1.391 -1.291 0.000) 1.897 3.297 ( -1.391 1.291 0.000) 1.897 3.372 ( -11.610 -6.918 0.000) 13.514 3.372 ( -11.610 6.918 0.000) 13.514 3.704 ( 0.174 -0.948 0.000) 0.964 3.704 ( 0.174 0.948 0.000) 0.964 3.708 ( -0.108 -0.426 0.000) 0.439 3.708 ( -0.108 0.426 0.000) 0.439 3.874 ( 3.994 -1.407 0.000) 4.234 3.874 ( 3.994 1.407 0.000) 4.234 3.982 ( 0.467 -3.649 0.000) 3.679 3.982 ( 0.467 3.649 0.000) 3.679 4.064 ( 0.594 -1.717 0.000) 1.817 4.064 ( 0.594 1.717 0.000) 1.817 4.089 ( 0.855 -0.670 0.000) 1.086 4.089 ( 0.855 0.670 0.000) 1.086 4.112 ( -0.508 -0.491 0.000) 0.706 4.112 ( -0.508 0.491 0.000) 0.706 4.131 ( -0.963 -1.545 0.000) 1.820 4.131 ( -0.963 1.545 0.000) 1.820 4.193 ( 1.718 -2.691 0.000) 3.192 4.193 ( 1.718 2.691 0.000) 3.192 4.203 ( 0.657 -0.279 0.000) 0.714 4.203 ( 0.657 0.279 0.000) 0.714 4.271 ( 3.136 -2.832 0.000) 4.226 4.271 ( 3.136 2.832 0.000) 4.226 4.334 ( -0.086 -2.449 0.000) 2.451 4.334 ( -0.086 2.449 0.000) 2.451 4.389 ( 1.795 -2.444 0.000) 3.032 4.389 ( 1.795 2.444 0.000) 3.032 4.416 ( -0.056 -3.859 0.000) 3.859 4.416 ( -0.056 3.859 0.000) 3.859 4.481 ( 2.956 -2.247 0.000) 3.713 4.481 ( 2.956 2.247 0.000) 3.713 4.504 ( -1.560 -1.117 0.000) 1.919 4.504 ( -1.560 1.117 0.000) 1.919 4.556 ( 0.607 -0.600 0.000) 0.853 4.556 ( 0.607 0.600 0.000) 0.853 4.780 ( -5.315 -7.622 0.000) 9.292 4.780 ( -5.315 7.622 0.000) 9.292 4.811 ( 8.113 -8.134 0.000) 11.489 4.811 ( 8.113 8.134 0.000) 11.489 5.165 ( -5.528 -11.195 0.000) 12.486 5.165 ( -5.528 11.195 0.000) 12.486 5.379 ( 0.960 -0.329 0.000) 1.015 5.379 ( 0.960 0.329 0.000) 1.015 5.395 ( 0.507 -0.764 0.000) 0.917 5.395 ( 0.507 0.764 0.000) 0.917 5.417 ( -0.285 -0.694 0.000) 0.750 5.417 ( -0.285 0.694 0.000) 0.750 5.425 ( -0.345 -1.565 0.000) 1.603 5.425 ( -0.345 1.565 0.000) 1.603 6.253 ( 2.581 -1.008 0.000) 2.771 6.253 ( 2.581 1.008 0.000) 2.771 6.364 ( -1.499 -5.395 0.000) 5.600 6.364 ( -1.499 5.395 0.000) 5.600 6.428 ( 4.188 -5.879 0.000) 7.218 6.428 ( 4.188 5.879 0.000) 7.218 6.537 ( 0.610 -10.102 0.000) 10.121 6.537 ( 0.610 10.102 0.000) 10.121 6.604 ( -4.548 -1.752 0.000) 4.874 6.604 ( -4.548 1.752 0.000) 4.874 6.791 ( -8.262 -2.118 0.000) 8.529 6.791 ( -8.262 2.118 0.000) 8.529 6.961 ( 1.155 -1.306 0.000) 1.743 6.961 ( 1.155 1.306 0.000) 1.743 6.995 ( 0.434 -0.391 0.000) 0.584 6.995 ( 0.434 0.391 0.000) 0.584 7.063 ( 0.464 -1.165 0.000) 1.254 7.063 ( 0.464 1.165 0.000) 1.254 7.092 ( -0.348 -0.825 0.000) 0.895 7.092 ( -0.348 0.825 0.000) 0.895 7.162 ( 0.142 -0.677 0.000) 0.692 7.162 ( 0.142 0.677 0.000) 0.692 7.179 ( -0.702 -1.562 0.000) 1.712 7.179 ( -0.702 1.562 0.000) 1.712 7.215 ( 0.459 -1.344 0.000) 1.420 7.215 ( 0.459 1.344 0.000) 1.420 7.244 ( -0.891 -0.302 0.000) 0.940 7.244 ( -0.891 0.302 0.000) 0.940 7.251 ( 0.127 -1.376 0.000) 1.382 7.251 ( 0.127 1.376 0.000) 1.382 7.282 ( -0.548 -1.428 0.000) 1.529 7.282 ( -0.548 1.428 0.000) 1.529 7.459 ( 7.542 -0.748 0.000) 7.579 7.459 ( 7.542 0.748 0.000) 7.579 7.524 ( 1.888 -2.385 0.000) 3.042 7.524 ( 1.888 2.385 0.000) 3.042 7.587 ( -0.181 -1.328 0.000) 1.340 7.587 ( -0.181 1.328 0.000) 1.340 7.594 ( 0.258 -0.013 0.000) 0.258 7.594 ( 0.258 0.013 0.000) 0.258 7.612 ( -0.967 -5.253 0.000) 5.341 7.612 ( -0.967 5.253 0.000) 5.341 7.668 ( 2.145 -2.460 0.000) 3.264 7.668 ( 2.145 2.460 0.000) 3.264 7.697 ( -2.862 -2.767 0.000) 3.981 7.697 ( -2.862 2.767 0.000) 3.981 7.767 ( -0.678 -0.270 0.000) 0.729 7.767 ( -0.678 0.270 0.000) 0.729 7.830 ( 0.834 -1.724 0.000) 1.915 7.830 ( 0.834 1.724 0.000) 1.915 7.868 ( -1.598 -1.920 0.000) 2.498 7.868 ( -1.598 1.920 0.000) 2.498 7.917 ( -0.566 -1.454 0.000) 1.560 7.917 ( -0.566 1.454 0.000) 1.560 7.919 ( -0.452 -1.415 0.000) 1.485 7.919 ( -0.452 1.415 0.000) 1.485 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -3.080 -2.851 0.000) 4.197 0.400 ( 3.080 -2.851 0.000) 4.197 0.400 ( -3.080 2.851 0.000) 4.197 0.400 ( 3.080 2.851 0.000) 4.197 0.561 ( -1.946 -4.066 0.000) 4.508 0.561 ( 1.946 -4.066 0.000) 4.508 0.561 ( -1.946 4.066 0.000) 4.508 0.561 ( 1.946 4.066 0.000) 4.508 0.684 ( -0.969 -3.595 0.000) 3.724 0.684 ( 0.969 -3.595 0.000) 3.724 0.684 ( -0.969 3.595 0.000) 3.724 0.684 ( 0.969 3.595 0.000) 3.724 0.748 ( -1.811 -2.226 0.000) 2.869 0.748 ( 1.811 -2.226 0.000) 2.869 0.748 ( -1.811 2.226 0.000) 2.869 0.748 ( 1.811 2.226 0.000) 2.869 0.805 ( -4.633 -2.392 0.000) 5.214 0.805 ( 4.633 -2.392 0.000) 5.214 0.805 ( -4.633 2.392 0.000) 5.214 0.805 ( 4.633 2.392 0.000) 5.214 0.939 ( -0.590 -2.370 0.000) 2.442 0.939 ( 0.590 -2.370 0.000) 2.442 0.939 ( -0.590 2.370 0.000) 2.442 0.939 ( 0.590 2.370 0.000) 2.442 1.029 ( -2.231 -0.762 0.000) 2.357 1.029 ( -2.231 0.762 0.000) 2.357 1.029 ( 2.231 -0.762 0.000) 2.357 1.029 ( 2.231 0.762 0.000) 2.357 1.133 ( -0.074 -1.499 0.000) 1.501 1.133 ( 0.074 -1.499 0.000) 1.501 1.133 ( -0.074 1.499 0.000) 1.501 1.133 ( 0.074 1.499 0.000) 1.501 1.180 ( -0.915 -0.971 0.000) 1.335 1.180 ( 0.915 -0.971 0.000) 1.335 1.180 ( -0.915 0.971 0.000) 1.335 1.180 ( 0.915 0.971 0.000) 1.335 1.354 ( -2.620 -1.346 0.000) 2.946 1.354 ( 2.620 -1.346 0.000) 2.946 1.354 ( -2.620 1.346 0.000) 2.946 1.354 ( 2.620 1.346 0.000) 2.946 1.366 ( -6.805 -2.350 0.000) 7.199 1.366 ( -6.805 2.350 0.000) 7.199 1.366 ( 6.805 -2.350 0.000) 7.199 1.366 ( 6.805 2.350 0.000) 7.199 1.441 ( -1.705 -5.872 0.000) 6.115 1.441 ( 1.705 -5.872 0.000) 6.115 1.441 ( -1.705 5.872 0.000) 6.115 1.441 ( 1.705 5.872 0.000) 6.115 1.479 ( -3.838 -3.303 0.000) 5.063 1.479 ( 3.838 -3.303 0.000) 5.063 1.479 ( -3.838 3.303 0.000) 5.063 1.479 ( 3.838 3.303 0.000) 5.063 1.559 ( -0.035 -3.800 0.000) 3.800 1.559 ( 0.035 -3.800 0.000) 3.800 1.559 ( -0.035 3.800 0.000) 3.800 1.559 ( 0.035 3.800 0.000) 3.800 1.588 ( -1.706 -1.206 0.000) 2.089 1.588 ( 1.706 -1.206 0.000) 2.089 1.588 ( -1.706 1.206 0.000) 2.089 1.588 ( 1.706 1.206 0.000) 2.089 1.645 ( -3.335 -2.426 0.000) 4.124 1.645 ( 3.335 -2.426 0.000) 4.124 1.645 ( -3.335 2.426 0.000) 4.124 1.645 ( 3.335 2.426 0.000) 4.124 1.728 ( -2.065 -2.166 0.000) 2.992 1.728 ( 2.065 -2.166 0.000) 2.992 1.728 ( -2.065 2.166 0.000) 2.992 1.728 ( 2.065 2.166 0.000) 2.992 1.858 ( -1.727 -0.973 0.000) 1.982 1.858 ( 1.727 -0.973 0.000) 1.982 1.858 ( -1.727 0.973 0.000) 1.982 1.858 ( 1.727 0.973 0.000) 1.982 1.986 ( -0.423 -3.427 0.000) 3.453 1.986 ( 0.423 -3.427 0.000) 3.453 1.986 ( -0.423 3.427 0.000) 3.453 1.986 ( 0.423 3.427 0.000) 3.453 2.040 ( -0.424 -3.393 0.000) 3.419 2.040 ( 0.424 -3.393 0.000) 3.419 2.040 ( -0.424 3.393 0.000) 3.419 2.040 ( 0.424 3.393 0.000) 3.419 2.148 ( -1.885 -1.078 0.000) 2.172 2.148 ( 1.885 -1.078 0.000) 2.172 2.148 ( -1.885 1.078 0.000) 2.172 2.148 ( 1.885 1.078 0.000) 2.172 2.427 ( -10.674 -12.000 0.000) 16.060 2.427 ( 10.674 -12.000 0.000) 16.060 2.427 ( -10.674 12.000 0.000) 16.060 2.427 ( 10.674 12.000 0.000) 16.060 2.491 ( -1.197 -1.759 0.000) 2.127 2.491 ( 1.197 -1.759 0.000) 2.127 2.491 ( -1.197 1.759 0.000) 2.127 2.491 ( 1.197 1.759 0.000) 2.127 2.530 ( -2.922 -0.579 0.000) 2.979 2.530 ( -2.922 0.579 0.000) 2.979 2.530 ( 2.922 -0.579 0.000) 2.979 2.530 ( 2.922 0.579 0.000) 2.979 2.874 ( -2.614 -1.722 0.000) 3.130 2.874 ( 2.614 -1.722 0.000) 3.130 2.874 ( -2.614 1.722 0.000) 3.130 2.874 ( 2.614 1.722 0.000) 3.130 3.139 ( -6.670 -8.274 0.000) 10.628 3.139 ( 6.670 -8.274 0.000) 10.628 3.139 ( -6.670 8.274 0.000) 10.628 3.139 ( 6.670 8.274 0.000) 10.628 3.224 ( -0.623 -2.649 0.000) 2.722 3.224 ( 0.623 -2.649 0.000) 2.722 3.224 ( -0.623 2.649 0.000) 2.722 3.224 ( 0.623 2.649 0.000) 2.722 3.270 ( -0.478 -3.276 0.000) 3.310 3.270 ( 0.478 -3.276 0.000) 3.310 3.270 ( -0.478 3.276 0.000) 3.310 3.270 ( 0.478 3.276 0.000) 3.310 3.707 ( -0.083 -0.305 0.000) 0.316 3.707 ( 0.083 -0.305 0.000) 0.316 3.707 ( -0.083 0.305 0.000) 0.316 3.707 ( 0.083 0.305 0.000) 0.316 3.949 ( -3.108 -1.794 0.000) 3.588 3.949 ( 3.108 -1.794 0.000) 3.588 3.949 ( -3.108 1.794 0.000) 3.588 3.949 ( 3.108 1.794 0.000) 3.588 4.091 ( -0.923 -1.222 0.000) 1.532 4.091 ( 0.923 -1.222 0.000) 1.532 4.091 ( -0.923 1.222 0.000) 1.532 4.091 ( 0.923 1.222 0.000) 1.532 4.107 ( -0.605 -1.193 0.000) 1.337 4.107 ( 0.605 -1.193 0.000) 1.337 4.107 ( -0.605 1.193 0.000) 1.337 4.107 ( 0.605 1.193 0.000) 1.337 4.216 ( -0.119 -2.287 0.000) 2.290 4.216 ( 0.119 -2.287 0.000) 2.290 4.216 ( -0.119 2.287 0.000) 2.290 4.216 ( 0.119 2.287 0.000) 2.290 4.317 ( -1.518 -2.584 0.000) 2.997 4.317 ( 1.518 -2.584 0.000) 2.997 4.317 ( -1.518 2.584 0.000) 2.997 4.317 ( 1.518 2.584 0.000) 2.997 4.412 ( -0.590 -2.183 0.000) 2.262 4.412 ( 0.590 -2.183 0.000) 2.262 4.412 ( -0.590 2.183 0.000) 2.262 4.412 ( 0.590 2.183 0.000) 2.262 4.493 ( -0.659 -0.499 0.000) 0.827 4.493 ( 0.659 -0.499 0.000) 0.827 4.493 ( -0.659 0.499 0.000) 0.827 4.493 ( 0.659 0.499 0.000) 0.827 4.651 ( -6.757 -3.897 0.000) 7.801 4.651 ( 6.757 -3.897 0.000) 7.801 4.651 ( -6.757 3.897 0.000) 7.801 4.651 ( 6.757 3.897 0.000) 7.801 5.005 ( -9.473 -9.208 0.000) 13.210 5.005 ( 9.473 -9.208 0.000) 13.210 5.005 ( -9.473 9.208 0.000) 13.210 5.005 ( 9.473 9.208 0.000) 13.210 5.398 ( -0.620 -0.364 0.000) 0.719 5.398 ( 0.620 -0.364 0.000) 0.719 5.398 ( -0.620 0.364 0.000) 0.719 5.398 ( 0.620 0.364 0.000) 0.719 5.415 ( -0.404 -0.217 0.000) 0.458 5.415 ( 0.404 -0.217 0.000) 0.458 5.415 ( -0.404 0.217 0.000) 0.458 5.415 ( 0.404 0.217 0.000) 0.458 6.315 ( -3.017 -2.532 0.000) 3.939 6.315 ( 3.017 -2.532 0.000) 3.939 6.315 ( -3.017 2.532 0.000) 3.939 6.315 ( 3.017 2.532 0.000) 3.939 6.526 ( -3.500 -2.603 0.000) 4.362 6.526 ( 3.500 -2.603 0.000) 4.362 6.526 ( -3.500 2.603 0.000) 4.362 6.526 ( 3.500 2.603 0.000) 4.362 6.601 ( -7.541 -2.931 0.000) 8.091 6.601 ( -7.541 2.931 0.000) 8.091 6.601 ( 7.541 -2.931 0.000) 8.091 6.601 ( 7.541 2.931 0.000) 8.091 6.994 ( -0.915 -0.258 0.000) 0.951 6.994 ( -0.915 0.258 0.000) 0.951 6.994 ( 0.915 -0.258 0.000) 0.951 6.994 ( 0.915 0.258 0.000) 0.951 7.078 ( -0.873 -0.925 0.000) 1.272 7.078 ( 0.873 -0.925 0.000) 1.272 7.078 ( -0.873 0.925 0.000) 1.272 7.078 ( 0.873 0.925 0.000) 1.272 7.167 ( -0.383 -1.065 0.000) 1.132 7.167 ( 0.383 -1.065 0.000) 1.132 7.167 ( -0.383 1.065 0.000) 1.132 7.167 ( 0.383 1.065 0.000) 1.132 7.228 ( -0.686 -0.757 0.000) 1.021 7.228 ( 0.686 -0.757 0.000) 1.021 7.228 ( -0.686 0.757 0.000) 1.021 7.228 ( 0.686 0.757 0.000) 1.021 7.261 ( -0.993 -0.709 0.000) 1.220 7.261 ( 0.993 -0.709 0.000) 1.220 7.261 ( -0.993 0.709 0.000) 1.220 7.261 ( 0.993 0.709 0.000) 1.220 7.564 ( -2.125 -3.742 0.000) 4.303 7.564 ( 2.125 -3.742 0.000) 4.303 7.564 ( -2.125 3.742 0.000) 4.303 7.564 ( 2.125 3.742 0.000) 4.303 7.598 ( -0.725 -0.910 0.000) 1.164 7.598 ( 0.725 -0.910 0.000) 1.164 7.598 ( -0.725 0.910 0.000) 1.164 7.598 ( 0.725 0.910 0.000) 1.164 7.609 ( -5.251 -2.027 0.000) 5.629 7.609 ( -5.251 2.027 0.000) 5.629 7.609 ( 5.251 -2.027 0.000) 5.629 7.609 ( 5.251 2.027 0.000) 5.629 7.726 ( -3.055 -0.459 0.000) 3.089 7.726 ( -3.055 0.459 0.000) 3.089 7.726 ( 3.055 -0.459 0.000) 3.089 7.726 ( 3.055 0.459 0.000) 3.089 7.845 ( -0.645 -1.198 0.000) 1.360 7.845 ( 0.645 -1.198 0.000) 1.360 7.845 ( -0.645 1.198 0.000) 1.360 7.845 ( 0.645 1.198 0.000) 1.360 7.911 ( -0.109 -0.374 0.000) 0.389 7.911 ( 0.109 -0.374 0.000) 0.389 7.911 ( -0.109 0.374 0.000) 0.389 7.911 ( 0.109 0.374 0.000) 0.389 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 0.786 0.786 0.786) 1.361 0.422 ( 5.088 5.088 5.088) 8.813 0.422 ( 5.088 5.088 5.088) 8.813 0.478 ( -0.369 -0.369 -0.369) 0.638 0.478 ( -0.369 -0.369 -0.369) 0.638 0.483 ( -2.817 -2.817 -2.817) 4.880 0.557 ( 2.350 2.350 2.350) 4.070 0.557 ( 2.350 2.350 2.350) 4.070 0.624 ( 0.274 0.274 0.274) 0.475 0.624 ( 0.274 0.274 0.274) 0.475 0.655 ( -1.182 -1.182 -1.182) 2.047 0.720 ( 0.698 0.698 0.698) 1.209 0.720 ( 0.698 0.698 0.698) 1.209 0.728 ( -0.066 -0.066 -0.066) 0.113 0.728 ( -0.066 -0.066 -0.066) 0.113 0.746 ( 0.732 0.732 0.732) 1.268 0.838 ( -2.809 -2.809 -2.809) 4.864 0.865 ( -1.526 -1.526 -1.526) 2.643 0.865 ( -1.526 -1.526 -1.526) 2.643 0.894 ( 3.308 3.308 3.308) 5.730 0.906 ( -0.069 -0.069 -0.069) 0.119 0.906 ( -0.069 -0.069 -0.069) 0.119 0.909 ( -3.009 -3.009 -3.009) 5.212 0.966 ( 3.398 3.398 3.398) 5.885 0.998 ( 1.480 1.480 1.480) 2.564 0.998 ( 1.480 1.480 1.480) 2.564 1.046 ( 2.859 2.859 2.859) 4.952 1.085 ( -0.142 -0.142 -0.142) 0.246 1.085 ( -0.142 -0.142 -0.142) 0.246 1.093 ( 0.062 0.062 0.062) 0.107 1.125 ( -0.839 -0.839 -0.839) 1.452 1.153 ( 0.752 0.752 0.752) 1.303 1.153 ( 0.752 0.752 0.752) 1.303 1.169 ( 3.244 3.244 3.244) 5.618 1.169 ( 3.244 3.244 3.244) 5.618 1.183 ( 2.529 2.529 2.529) 4.380 1.242 ( 2.861 2.861 2.861) 4.956 1.244 ( 0.976 0.976 0.976) 1.691 1.244 ( 0.976 0.976 0.976) 1.691 1.296 ( 1.928 1.928 1.928) 3.339 1.296 ( 1.928 1.928 1.928) 3.339 1.366 ( 1.381 1.381 1.381) 2.391 1.366 ( 1.381 1.381 1.381) 2.391 1.380 ( 4.472 4.472 4.472) 7.746 1.411 ( 1.431 1.431 1.431) 2.478 1.411 ( 1.431 1.431 1.431) 2.478 1.443 ( 3.287 3.287 3.287) 5.694 1.464 ( 0.363 0.363 0.363) 0.628 1.485 ( 1.219 1.219 1.219) 2.111 1.485 ( 1.219 1.219 1.219) 2.111 1.496 ( 1.131 1.131 1.131) 1.958 1.530 ( -0.172 -0.172 -0.172) 0.298 1.530 ( -0.172 -0.172 -0.172) 0.298 1.538 ( 1.263 1.263 1.263) 2.188 1.579 ( -2.741 -2.741 -2.741) 4.747 1.583 ( -0.256 -0.256 -0.256) 0.444 1.583 ( -0.256 -0.256 -0.256) 0.444 1.604 ( -0.195 -0.195 -0.195) 0.338 1.604 ( -0.195 -0.195 -0.195) 0.338 1.623 ( 0.464 0.464 0.464) 0.803 1.635 ( -0.098 -0.098 -0.098) 0.170 1.635 ( -0.098 -0.098 -0.098) 0.170 1.663 ( -1.282 -1.282 -1.282) 2.220 1.663 ( -1.282 -1.282 -1.282) 2.220 1.690 ( 0.816 0.816 0.816) 1.413 1.770 ( -2.792 -2.792 -2.792) 4.836 1.770 ( -2.792 -2.792 -2.792) 4.836 1.792 ( -1.693 -1.693 -1.693) 2.932 1.845 ( 2.748 2.748 2.748) 4.760 1.850 ( 1.411 1.411 1.411) 2.445 1.850 ( 1.411 1.411 1.411) 2.445 1.876 ( 1.494 1.494 1.494) 2.589 1.876 ( 1.494 1.494 1.494) 2.589 1.904 ( 0.744 0.744 0.744) 1.288 1.949 ( 0.976 0.976 0.976) 1.690 1.949 ( 0.976 0.976 0.976) 1.690 2.002 ( 1.857 1.857 1.857) 3.217 2.048 ( -0.677 -0.677 -0.677) 1.173 2.048 ( -0.677 -0.677 -0.677) 1.173 2.125 ( -2.029 -2.029 -2.029) 3.515 2.145 ( -1.942 -1.942 -1.942) 3.364 2.145 ( -1.942 -1.942 -1.942) 3.364 2.165 ( -1.719 -1.719 -1.719) 2.977 2.165 ( -1.719 -1.719 -1.719) 2.977 2.209 ( 0.136 0.136 0.136) 0.236 2.447 ( 1.291 1.291 1.291) 2.236 2.447 ( 1.291 1.291 1.291) 2.236 2.478 ( 0.079 0.079 0.079) 0.138 2.495 ( 0.367 0.367 0.367) 0.636 2.495 ( 0.367 0.367 0.367) 0.636 2.524 ( -1.492 -1.492 -1.492) 2.584 2.551 ( -0.898 -0.898 -0.898) 1.555 2.551 ( -0.898 -0.898 -0.898) 1.555 2.627 ( -2.052 -2.052 -2.052) 3.554 2.627 ( -2.052 -2.052 -2.052) 3.554 2.663 ( -1.064 -1.064 -1.064) 1.844 2.873 ( -1.124 -1.124 -1.124) 1.946 2.873 ( -1.124 -1.124 -1.124) 1.946 2.874 ( 0.387 0.387 0.387) 0.670 2.912 ( 0.243 0.243 0.243) 0.421 2.996 ( -6.062 -6.062 -6.062) 10.499 3.148 ( -3.454 -3.454 -3.454) 5.983 3.148 ( -3.454 -3.454 -3.454) 5.983 3.178 ( 0.597 0.597 0.597) 1.034 3.203 ( -1.097 -1.097 -1.097) 1.900 3.203 ( -1.097 -1.097 -1.097) 1.900 3.235 ( -0.054 -0.054 -0.054) 0.093 3.235 ( -0.054 -0.054 -0.054) 0.093 3.296 ( -2.001 -2.001 -2.001) 3.465 3.319 ( -1.699 -1.699 -1.699) 2.942 3.319 ( -1.699 -1.699 -1.699) 2.942 3.433 ( -10.401 -10.401 -10.401) 18.015 3.691 ( 0.698 0.698 0.698) 1.209 3.707 ( -0.205 -0.205 -0.205) 0.354 3.707 ( -0.205 -0.205 -0.205) 0.354 3.719 ( -0.305 -0.305 -0.305) 0.528 3.858 ( 3.845 3.845 3.845) 6.660 3.914 ( 2.222 2.222 2.222) 3.849 3.914 ( 2.222 2.222 2.222) 3.849 4.034 ( -0.359 -0.359 -0.359) 0.622 4.056 ( 0.649 0.649 0.649) 1.124 4.082 ( -0.510 -0.510 -0.510) 0.884 4.082 ( -0.510 -0.510 -0.510) 0.884 4.102 ( -0.232 -0.232 -0.232) 0.402 4.102 ( -0.232 -0.232 -0.232) 0.402 4.115 ( -0.333 -0.333 -0.333) 0.577 4.115 ( -0.333 -0.333 -0.333) 0.577 4.128 ( 0.563 0.563 0.563) 0.974 4.157 ( 1.367 1.367 1.367) 2.367 4.220 ( 0.912 0.912 0.912) 1.580 4.220 ( 0.912 0.912 0.912) 1.580 4.229 ( 0.061 0.061 0.061) 0.106 4.272 ( 1.431 1.431 1.431) 2.479 4.272 ( 1.431 1.431 1.431) 2.479 4.345 ( 2.734 2.734 2.734) 4.735 4.357 ( 0.644 0.644 0.644) 1.116 4.357 ( 0.644 0.644 0.644) 1.116 4.396 ( 1.141 1.141 1.141) 1.976 4.420 ( 1.898 1.898 1.898) 3.287 4.420 ( 1.898 1.898 1.898) 3.287 4.489 ( -0.736 -0.736 -0.736) 1.275 4.517 ( -0.989 -0.989 -0.989) 1.713 4.517 ( -0.989 -0.989 -0.989) 1.713 4.526 ( 1.845 1.845 1.845) 3.195 4.540 ( -0.048 -0.048 -0.048) 0.083 4.611 ( 2.388 2.388 2.388) 4.137 4.611 ( 2.388 2.388 2.388) 4.137 4.681 ( 4.460 4.460 4.460) 7.724 4.914 ( 0.355 0.355 0.355) 0.615 4.914 ( 0.355 0.355 0.355) 0.615 4.949 ( -3.602 -3.602 -3.602) 6.238 5.297 ( -6.697 -6.697 -6.697) 11.599 5.382 ( 0.504 0.504 0.504) 0.873 5.384 ( 0.668 0.668 0.668) 1.157 5.384 ( 0.668 0.668 0.668) 1.157 5.392 ( 0.695 0.695 0.695) 1.203 5.392 ( 0.695 0.695 0.695) 1.203 5.431 ( -0.545 -0.545 -0.545) 0.945 5.431 ( -0.384 -0.384 -0.384) 0.665 5.431 ( -0.384 -0.384 -0.384) 0.665 6.255 ( 1.619 1.619 1.619) 2.805 6.255 ( 1.619 1.619 1.619) 2.805 6.360 ( 4.192 4.192 4.192) 7.262 6.360 ( 1.981 1.981 1.981) 3.431 6.360 ( 1.981 1.981 1.981) 3.431 6.475 ( -2.054 -2.054 -2.054) 3.557 6.475 ( -2.054 -2.054 -2.054) 3.557 6.645 ( -3.045 -3.045 -3.045) 5.274 6.645 ( -3.045 -3.045 -3.045) 5.274 6.646 ( -0.463 -0.463 -0.463) 0.803 6.779 ( -3.488 -3.488 -3.488) 6.042 6.779 ( -3.488 -3.488 -3.488) 6.042 6.853 ( -1.261 -1.261 -1.261) 2.183 6.955 ( -2.809 -2.809 -2.809) 4.865 6.955 ( -2.809 -2.809 -2.809) 4.865 6.976 ( -1.427 -1.427 -1.427) 2.471 7.048 ( 0.816 0.816 0.816) 1.413 7.079 ( 0.013 0.013 0.013) 0.023 7.079 ( 0.013 0.013 0.013) 0.023 7.111 ( -0.493 -0.493 -0.493) 0.853 7.151 ( 0.042 0.042 0.042) 0.073 7.151 ( 0.042 0.042 0.042) 0.073 7.179 ( -0.316 -0.316 -0.316) 0.547 7.179 ( -0.316 -0.316 -0.316) 0.547 7.208 ( 0.436 0.436 0.436) 0.755 7.228 ( -0.274 -0.274 -0.274) 0.474 7.228 ( -0.274 -0.274 -0.274) 0.474 7.252 ( 1.140 1.140 1.140) 1.974 7.280 ( -0.278 -0.278 -0.278) 0.481 7.293 ( 2.712 2.712 2.712) 4.698 7.293 ( 2.712 2.712 2.712) 4.698 7.393 ( 1.020 1.020 1.020) 1.767 7.454 ( 2.723 2.723 2.723) 4.716 7.454 ( 2.723 2.723 2.723) 4.716 7.488 ( 2.395 2.395 2.395) 4.148 7.488 ( 2.395 2.395 2.395) 4.148 7.556 ( 0.068 0.068 0.068) 0.118 7.592 ( 0.206 0.206 0.206) 0.357 7.592 ( 0.206 0.206 0.206) 0.357 7.592 ( 0.232 0.232 0.232) 0.402 7.605 ( 0.328 0.328 0.328) 0.568 7.633 ( 0.862 0.862 0.862) 1.492 7.633 ( 0.862 0.862 0.862) 1.492 7.712 ( -1.156 -1.156 -1.156) 2.003 7.714 ( -1.086 -1.086 -1.086) 1.881 7.714 ( -1.086 -1.086 -1.086) 1.881 7.754 ( -0.766 -0.766 -0.766) 1.327 7.754 ( -0.766 -0.766 -0.766) 1.327 7.804 ( 0.986 0.986 0.986) 1.709 7.855 ( -0.063 -0.063 -0.063) 0.108 7.855 ( -0.063 -0.063 -0.063) 0.108 7.878 ( -0.232 -0.232 -0.232) 0.402 7.899 ( -1.362 -1.362 -1.362) 2.360 7.906 ( -0.075 -0.075 -0.075) 0.130 7.934 ( -1.111 -1.111 -1.111) 1.925 7.934 ( -1.111 -1.111 -1.111) 1.925 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( -3.620 0.726 0.307) 3.704 0.379 ( 3.620 0.726 0.307) 3.704 0.461 ( -0.189 -3.085 -1.534) 3.451 0.461 ( 0.189 -3.085 -1.534) 3.451 0.526 ( -3.560 1.902 3.077) 5.076 0.526 ( 3.560 1.902 3.077) 5.076 0.574 ( -3.094 1.740 1.550) 3.873 0.574 ( 3.094 1.740 1.550) 3.873 0.644 ( -4.389 2.719 -0.342) 5.174 0.644 ( 4.389 2.719 -0.342) 5.174 0.684 ( -1.057 -1.610 1.361) 2.358 0.684 ( 1.057 -1.610 1.361) 2.358 0.711 ( -1.221 1.214 1.758) 2.460 0.711 ( 1.221 1.214 1.758) 2.460 0.743 ( -1.319 0.158 -2.400) 2.743 0.743 ( 1.319 0.158 -2.400) 2.743 0.808 ( -3.505 -0.647 -3.370) 4.905 0.808 ( 3.505 -0.647 -3.370) 4.905 0.853 ( -0.356 -3.637 -1.650) 4.010 0.853 ( 0.356 -3.637 -1.650) 4.010 0.916 ( -0.834 0.696 2.551) 2.773 0.916 ( 0.834 0.696 2.551) 2.773 0.948 ( -2.071 -0.640 0.154) 2.173 0.948 ( 2.071 -0.640 0.154) 2.173 1.029 ( -1.544 0.664 -1.286) 2.116 1.029 ( 1.544 0.664 -1.286) 2.116 1.064 ( -0.620 0.038 0.425) 0.752 1.064 ( 0.620 0.038 0.425) 0.752 1.095 ( -1.894 0.687 -0.132) 2.019 1.095 ( 1.894 0.687 -0.132) 2.019 1.160 ( -1.832 0.500 0.804) 2.062 1.160 ( 1.832 0.500 0.804) 2.062 1.198 ( -2.402 2.131 3.959) 5.097 1.198 ( 2.402 2.131 3.959) 5.097 1.219 ( -0.598 3.456 3.596) 5.023 1.219 ( 0.598 3.456 3.596) 5.023 1.267 ( -0.292 4.972 1.324) 5.154 1.267 ( 0.292 4.972 1.324) 5.154 1.319 ( -0.998 1.819 3.754) 4.289 1.319 ( 0.998 1.819 3.754) 4.289 1.360 ( -3.210 2.696 3.002) 5.156 1.360 ( 3.210 2.696 3.002) 5.156 1.377 ( -2.035 2.184 1.881) 3.528 1.377 ( 2.035 2.184 1.881) 3.528 1.418 ( -0.648 1.486 2.047) 2.611 1.418 ( 0.648 1.486 2.047) 2.611 1.470 ( -2.010 1.487 1.027) 2.703 1.470 ( 2.010 1.487 1.027) 2.703 1.496 ( -2.049 1.121 2.799) 3.646 1.496 ( 2.049 1.121 2.799) 3.646 1.517 ( -0.990 1.076 -0.344) 1.502 1.517 ( 0.990 1.076 -0.344) 1.502 1.557 ( -1.348 -0.331 -0.133) 1.395 1.557 ( 1.348 -0.331 -0.133) 1.395 1.569 ( -1.428 -0.451 -0.052) 1.498 1.569 ( 1.428 -0.451 -0.052) 1.498 1.577 ( -2.170 0.591 0.598) 2.327 1.577 ( 2.170 0.591 0.598) 2.327 1.607 ( -1.402 -0.645 -1.994) 2.521 1.607 ( 1.402 -0.645 -1.994) 2.521 1.641 ( -1.471 0.522 -1.636) 2.262 1.641 ( 1.471 0.522 -1.636) 2.262 1.666 ( -1.217 -2.573 -0.022) 2.847 1.666 ( 1.217 -2.573 -0.022) 2.847 1.697 ( -0.833 -0.226 0.057) 0.865 1.697 ( 0.833 -0.226 0.057) 0.865 1.754 ( -1.877 -2.167 -2.600) 3.871 1.754 ( 1.877 -2.167 -2.600) 3.871 1.852 ( -0.968 2.428 1.867) 3.213 1.852 ( 0.968 2.428 1.867) 3.213 1.903 ( -0.589 0.222 3.019) 3.084 1.903 ( 0.589 0.222 3.019) 3.084 1.920 ( -1.875 1.645 0.799) 2.619 1.920 ( 1.875 1.645 0.799) 2.619 1.948 ( -4.993 1.315 0.557) 5.193 1.948 ( 4.993 1.315 0.557) 5.193 2.044 ( -3.968 -1.023 -0.546) 4.134 2.044 ( 3.968 -1.023 -0.546) 4.134 2.075 ( -3.477 0.807 -1.885) 4.036 2.075 ( 3.477 0.807 -1.885) 4.036 2.104 ( -1.059 -3.056 -1.195) 3.448 2.104 ( 1.059 -3.056 -1.195) 3.448 2.151 ( -0.425 -3.324 -2.630) 4.260 2.151 ( 0.425 -3.324 -2.630) 4.260 2.316 ( -11.749 3.070 2.937) 12.493 2.316 ( 11.749 3.070 2.937) 12.493 2.468 ( -0.835 0.552 0.866) 1.324 2.468 ( 0.835 0.552 0.866) 1.324 2.496 ( -1.656 -0.452 -0.313) 1.745 2.496 ( 1.656 -0.452 -0.313) 1.745 2.517 ( -0.936 0.914 0.064) 1.310 2.517 ( 0.936 0.914 0.064) 1.310 2.537 ( -0.864 -0.014 -0.393) 0.950 2.537 ( 0.864 -0.014 -0.393) 0.950 2.739 ( -5.189 -3.320 -4.374) 7.555 2.739 ( 5.189 -3.320 -4.374) 7.555 2.787 ( -3.085 -2.180 -1.985) 4.267 2.787 ( 3.085 -2.180 -1.985) 4.267 2.902 ( -1.784 -2.061 -0.798) 2.840 2.902 ( 1.784 -2.061 -0.798) 2.840 2.977 ( -6.074 -2.030 -1.487) 6.574 2.977 ( 6.074 -2.030 -1.487) 6.574 3.189 ( -2.305 -0.925 -1.160) 2.741 3.189 ( 2.305 -0.925 -1.160) 2.741 3.218 ( -0.850 -0.377 -0.303) 0.978 3.218 ( 0.850 -0.377 -0.303) 0.978 3.231 ( -2.953 -5.252 -5.174) 7.942 3.231 ( 2.953 -5.252 -5.174) 7.942 3.266 ( -1.319 -2.033 -1.484) 2.842 3.266 ( 1.319 -2.033 -1.484) 2.842 3.297 ( -0.277 -2.543 -3.843) 4.617 3.297 ( 0.277 -2.543 -3.843) 4.617 3.703 ( -0.258 0.160 0.216) 0.372 3.703 ( 0.258 0.160 0.216) 0.372 3.711 ( -0.559 0.051 0.003) 0.562 3.711 ( 0.559 0.051 0.003) 0.562 3.916 ( -1.284 3.277 2.841) 4.523 3.916 ( 1.284 3.277 2.841) 4.523 3.987 ( -3.502 0.008 1.020) 3.648 3.987 ( 3.502 0.008 1.020) 3.648 4.071 ( -0.462 0.715 0.679) 1.089 4.071 ( 0.462 0.715 0.679) 1.089 4.087 ( -0.814 0.050 -0.015) 0.815 4.087 ( 0.814 0.050 -0.015) 0.815 4.106 ( -0.288 -0.470 -0.780) 0.956 4.106 ( 0.288 -0.470 -0.780) 0.956 4.126 ( -1.218 -0.661 -0.373) 1.435 4.126 ( 1.218 -0.661 -0.373) 1.435 4.195 ( -1.822 1.066 1.782) 2.763 4.195 ( 1.822 1.066 1.782) 2.763 4.238 ( -0.343 1.192 -0.220) 1.259 4.238 ( 0.343 1.192 -0.220) 1.259 4.294 ( -1.465 1.471 2.223) 3.042 4.294 ( 1.465 1.471 2.223) 3.042 4.345 ( -1.171 1.285 0.871) 1.944 4.345 ( 1.171 1.285 0.871) 1.944 4.399 ( -1.577 1.486 2.411) 3.242 4.399 ( 1.577 1.486 2.411) 3.242 4.446 ( -1.529 0.077 0.607) 1.647 4.446 ( 1.529 0.077 0.607) 1.647 4.496 ( -1.123 -0.795 -1.547) 2.071 4.496 ( 1.123 -0.795 -1.547) 2.071 4.506 ( -1.264 -0.142 -0.851) 1.530 4.506 ( 1.264 -0.142 -0.851) 1.530 4.582 ( -2.130 5.056 3.510) 6.513 4.582 ( 2.130 5.056 3.510) 6.513 4.764 ( -7.255 -1.527 3.357) 8.139 4.764 ( 7.255 -1.527 3.357) 8.139 4.825 ( -4.688 2.697 -0.575) 5.439 4.825 ( 4.688 2.697 -0.575) 5.439 5.110 ( -10.534 -5.229 -5.192) 12.856 5.110 ( 10.534 -5.229 -5.192) 12.856 5.388 ( -0.209 0.855 0.801) 1.190 5.388 ( 0.209 0.855 0.801) 1.190 5.401 ( -0.383 0.375 0.535) 0.758 5.401 ( 0.383 0.375 0.535) 0.758 5.417 ( -0.521 -0.012 -0.278) 0.591 5.417 ( 0.521 -0.012 -0.278) 0.591 5.421 ( -0.897 -0.308 -0.149) 0.960 5.421 ( 0.897 -0.308 -0.149) 0.960 6.283 ( -0.249 2.510 2.303) 3.416 6.283 ( 0.249 2.510 2.303) 3.416 6.368 ( -1.909 -0.237 0.182) 1.932 6.368 ( 1.909 -0.237 0.182) 1.932 6.451 ( -3.219 2.717 2.654) 4.979 6.451 ( 3.219 2.717 2.654) 4.979 6.534 ( -8.365 -0.027 0.569) 8.384 6.534 ( 8.365 -0.027 0.569) 8.384 6.592 ( -0.481 -1.075 -3.135) 3.349 6.592 ( 0.481 -1.075 -3.135) 3.349 6.739 ( -1.620 -5.745 -2.952) 6.659 6.739 ( 1.620 -5.745 -2.952) 6.659 6.885 ( -2.821 -2.675 -5.069) 6.388 6.885 ( 2.821 -2.675 -5.069) 6.388 6.948 ( -0.923 -4.126 -3.288) 5.356 6.948 ( 0.923 -4.126 -3.288) 5.356 7.068 ( -0.875 0.407 0.410) 1.049 7.068 ( 0.875 0.407 0.410) 1.049 7.092 ( -0.910 -0.331 -0.369) 1.036 7.092 ( 0.910 -0.331 -0.369) 1.036 7.154 ( -0.189 -0.311 -0.037) 0.366 7.154 ( 0.189 -0.311 -0.037) 0.366 7.174 ( -0.425 -0.694 -1.076) 1.349 7.174 ( 0.425 -0.694 -1.076) 1.349 7.215 ( -0.381 0.622 0.914) 1.169 7.215 ( 0.381 0.622 0.914) 1.169 7.246 ( -1.251 -0.040 -0.179) 1.264 7.246 ( 1.251 -0.040 -0.179) 1.264 7.295 ( -1.197 3.608 3.447) 5.132 7.295 ( 1.197 3.608 3.447) 5.132 7.363 ( -2.578 3.311 3.171) 5.260 7.363 ( 2.578 3.311 3.171) 5.260 7.476 ( -0.895 2.884 4.445) 5.374 7.476 ( 0.895 2.884 4.445) 5.374 7.544 ( -2.137 1.777 0.687) 2.863 7.544 ( 2.137 1.777 0.687) 2.863 7.591 ( -1.152 0.200 -0.167) 1.181 7.591 ( 1.152 0.200 -0.167) 1.181 7.596 ( -0.270 0.196 0.243) 0.413 7.596 ( 0.270 0.196 0.243) 0.413 7.615 ( -4.461 -0.015 -0.790) 4.531 7.615 ( 4.461 -0.015 -0.790) 4.531 7.656 ( -2.426 -1.320 0.856) 2.891 7.656 ( 2.426 -1.320 0.856) 2.891 7.704 ( -1.945 0.519 -1.819) 2.713 7.704 ( 1.945 0.519 -1.819) 2.713 7.746 ( -0.297 -1.755 -0.619) 1.884 7.746 ( 0.297 -1.755 -0.619) 1.884 7.832 ( -1.487 0.342 0.596) 1.638 7.832 ( 1.487 0.342 0.596) 1.638 7.863 ( -1.029 -0.477 -0.681) 1.323 7.863 ( 1.029 -0.477 -0.681) 1.323 7.902 ( -1.525 -0.875 -0.840) 1.948 7.902 ( 1.525 -0.875 -0.840) 1.948 7.914 ( -0.772 -0.762 -0.829) 1.366 7.914 ( 0.772 -0.762 -0.829) 1.366 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( -2.512 -1.903 -0.890) 3.275 0.400 ( 2.087 -1.771 -0.890) 2.878 0.400 ( -2.087 1.771 -0.890) 2.878 0.400 ( 2.512 1.903 -0.890) 3.275 0.593 ( -2.223 -2.376 2.148) 3.899 0.593 ( 1.809 -2.286 2.148) 3.621 0.593 ( -1.809 2.286 2.148) 3.621 0.593 ( 2.223 2.376 2.148) 3.899 0.660 ( -4.407 -1.279 0.268) 4.597 0.660 ( -3.732 0.512 0.268) 3.776 0.660 ( 3.732 -0.512 0.268) 3.776 0.660 ( 4.407 1.279 0.268) 4.597 0.734 ( -2.514 -1.994 -0.354) 3.228 0.734 ( 1.589 -1.740 -0.354) 2.383 0.734 ( -1.589 1.740 -0.354) 2.383 0.734 ( 2.514 1.994 -0.354) 3.228 0.795 ( -3.814 -0.562 -2.860) 4.800 0.795 ( -3.651 -0.112 -2.860) 4.640 0.795 ( 3.651 0.112 -2.860) 4.640 0.795 ( 3.814 0.562 -2.860) 4.800 0.946 ( -0.799 -0.879 0.570) 1.317 0.946 ( 0.706 -0.859 0.570) 1.249 0.946 ( -0.706 0.859 0.570) 1.249 0.946 ( 0.799 0.879 0.570) 1.317 1.039 ( -2.151 -0.809 0.313) 2.320 1.039 ( -1.638 -0.411 0.313) 1.718 1.039 ( 1.638 0.411 0.313) 1.718 1.039 ( 2.151 0.809 0.313) 2.320 1.125 ( -1.956 -2.133 -0.177) 2.899 1.125 ( -1.490 -2.037 -0.177) 2.530 1.125 ( 1.490 2.037 -0.177) 2.530 1.125 ( 1.956 2.133 -0.177) 2.899 1.249 ( -1.131 -1.327 4.828) 5.133 1.249 ( -0.264 -1.208 4.828) 4.984 1.249 ( 0.264 1.208 4.828) 4.984 1.249 ( 1.131 1.327 4.828) 5.133 1.361 ( -3.712 -2.594 2.909) 5.382 1.361 ( 3.076 -2.377 2.909) 4.856 1.361 ( -3.076 2.377 2.909) 4.856 1.361 ( 3.712 2.594 2.909) 5.382 1.399 ( -2.553 -2.345 2.077) 4.041 1.399 ( 2.184 -2.250 2.077) 3.761 1.399 ( -2.184 2.250 2.077) 3.761 1.399 ( 2.553 2.345 2.077) 4.041 1.461 ( -1.851 -4.499 1.234) 5.019 1.461 ( 1.053 -4.434 1.234) 4.721 1.461 ( -1.053 4.434 1.234) 4.721 1.461 ( 1.851 4.499 1.234) 5.019 1.518 ( -3.740 -1.166 0.314) 3.930 1.518 ( -2.945 -0.173 0.314) 2.966 1.518 ( 2.945 0.173 0.314) 2.966 1.518 ( 3.740 1.166 0.314) 3.930 1.547 ( -0.494 -4.198 0.657) 4.277 1.547 ( 0.348 -4.194 0.657) 4.259 1.547 ( -0.348 4.194 0.657) 4.259 1.547 ( 0.494 4.198 0.657) 4.277 1.589 ( -0.501 -1.478 0.063) 1.562 1.589 ( 0.426 -1.472 0.063) 1.534 1.589 ( -0.426 1.472 0.063) 1.534 1.589 ( 0.501 1.478 0.063) 1.562 1.644 ( -2.270 -1.567 0.172) 2.764 1.644 ( 0.757 -1.145 0.172) 1.383 1.644 ( -0.757 1.145 0.172) 1.383 1.644 ( 2.270 1.567 0.172) 2.764 1.709 ( -1.326 -1.638 -1.997) 2.903 1.709 ( 1.298 -1.633 -1.997) 2.888 1.709 ( -1.298 1.633 -1.997) 2.888 1.709 ( 1.326 1.638 -1.997) 2.903 1.890 ( -1.309 -0.949 3.211) 3.595 1.890 ( -0.738 -0.780 3.211) 3.386 1.890 ( 0.738 0.780 3.211) 3.386 1.890 ( 1.309 0.949 3.211) 3.595 1.982 ( -0.409 -2.973 -0.160) 3.005 1.982 ( 0.205 -2.968 -0.160) 2.979 1.982 ( -0.205 2.968 -0.160) 2.979 1.982 ( 0.409 2.973 -0.160) 3.005 2.023 ( -0.585 -3.420 -1.400) 3.741 2.023 ( 0.442 -3.414 -1.400) 3.717 2.023 ( -0.442 3.414 -1.400) 3.717 2.023 ( 0.585 3.420 -1.400) 3.741 2.101 ( -0.772 -1.424 -4.174) 4.478 2.101 ( -0.083 -1.371 -4.174) 4.394 2.101 ( 0.083 1.371 -4.174) 4.394 2.101 ( 0.772 1.424 -4.174) 4.478 2.450 ( -5.885 -6.484 1.242) 8.844 2.450 ( 5.836 -6.473 1.242) 8.804 2.450 ( -5.836 6.473 1.242) 8.804 2.450 ( 5.885 6.484 1.242) 8.844 2.511 ( -3.304 -5.386 2.921) 6.961 2.511 ( 2.882 -5.325 2.921) 6.722 2.511 ( -2.882 5.325 2.921) 6.722 2.511 ( 3.304 5.386 2.921) 6.961 2.538 ( -3.879 -2.120 1.100) 4.556 2.538 ( 0.312 -0.870 1.100) 1.437 2.538 ( -0.312 0.870 1.100) 1.437 2.538 ( 3.879 2.120 1.100) 4.556 2.855 ( -3.949 -3.640 -3.105) 6.204 2.855 ( 3.923 -3.633 -3.105) 6.183 2.855 ( -3.923 3.633 -3.105) 6.183 2.855 ( 3.949 3.640 -3.105) 6.204 3.025 ( -6.277 -6.909 -8.464) 12.601 3.025 ( 5.376 -6.717 -8.464) 12.069 3.025 ( -5.376 6.717 -8.464) 12.069 3.025 ( 6.277 6.909 -8.464) 12.601 3.223 ( -0.788 -1.652 -0.227) 1.844 3.223 ( 0.712 -1.644 -0.227) 1.806 3.223 ( -0.712 1.644 -0.227) 1.806 3.223 ( 0.788 1.652 -0.227) 1.844 3.259 ( -0.514 -1.680 -0.345) 1.790 3.259 ( 0.038 -1.660 -0.345) 1.696 3.259 ( -0.038 1.660 -0.345) 1.696 3.259 ( 0.514 1.680 -0.345) 1.790 3.709 ( -0.242 -0.264 0.211) 0.416 3.709 ( 0.210 -0.257 0.211) 0.393 3.709 ( -0.210 0.257 0.211) 0.393 3.709 ( 0.242 0.264 0.211) 0.416 3.970 ( -2.093 -1.650 1.332) 2.980 3.970 ( 1.293 -1.431 1.332) 2.344 3.970 ( -1.293 1.431 1.332) 2.344 3.970 ( 2.093 1.650 1.332) 2.980 4.087 ( -0.543 -0.802 -0.802) 1.258 4.087 ( 0.022 -0.755 -0.802) 1.102 4.087 ( -0.022 0.755 -0.802) 1.102 4.087 ( 0.543 0.802 -0.802) 1.258 4.108 ( -1.501 -1.127 0.875) 2.071 4.108 ( 0.850 -0.942 0.875) 1.541 4.108 ( -0.850 0.942 0.875) 1.541 4.108 ( 1.501 1.127 0.875) 2.071 4.226 ( -1.012 -1.624 0.249) 1.930 4.226 ( 0.937 -1.613 0.249) 1.882 4.226 ( -0.937 1.613 0.249) 1.882 4.226 ( 1.012 1.624 0.249) 1.930 4.337 ( -0.989 -2.035 1.661) 2.807 4.337 ( -0.137 -1.975 1.661) 2.585 4.337 ( 0.137 1.975 1.661) 2.585 4.337 ( 0.989 2.035 1.661) 2.807 4.440 ( -1.356 -1.506 1.366) 2.444 4.440 ( 0.695 -1.389 1.366) 2.069 4.440 ( -0.695 1.389 1.366) 2.069 4.440 ( 1.356 1.506 1.366) 2.444 4.482 ( -0.862 -0.427 -1.031) 1.410 4.482 ( -0.479 -0.232 -1.031) 1.160 4.482 ( 0.479 0.232 -1.031) 1.160 4.482 ( 0.862 0.427 -1.031) 1.410 4.694 ( -5.974 -4.765 4.930) 9.094 4.694 ( 4.430 -4.323 4.930) 7.913 4.694 ( -4.430 4.323 4.930) 7.913 4.694 ( 5.974 4.765 4.930) 9.094 4.961 ( -8.666 -8.536 -4.246) 12.884 4.961 ( 8.487 -8.490 -4.246) 12.733 4.961 ( -8.487 8.490 -4.246) 12.733 4.961 ( 8.666 8.536 -4.246) 12.884 5.404 ( -0.595 -0.352 0.435) 0.817 5.404 ( 0.149 -0.203 0.435) 0.502 5.404 ( -0.149 0.203 0.435) 0.502 5.404 ( 0.595 0.352 0.435) 0.817 5.415 ( -0.373 -0.071 0.065) 0.385 5.415 ( -0.347 -0.016 0.065) 0.353 5.415 ( 0.347 0.016 0.065) 0.353 5.415 ( 0.373 0.071 0.065) 0.385 6.338 ( -1.962 -2.274 1.944) 3.578 6.338 ( -0.224 -2.055 1.944) 2.838 6.338 ( 0.224 2.055 1.944) 2.838 6.338 ( 1.962 2.274 1.944) 3.578 6.526 ( -2.227 -2.240 -0.315) 3.175 6.526 ( 0.163 -1.945 -0.315) 1.977 6.526 ( -0.163 1.945 -0.315) 1.977 6.526 ( 2.227 2.240 -0.315) 3.175 6.603 ( -6.115 -4.526 0.528) 7.626 6.603 ( 0.512 -3.347 0.528) 3.427 6.603 ( -0.512 3.347 0.528) 3.427 6.603 ( 6.115 4.526 0.528) 7.626 6.882 ( -2.529 -1.754 -7.231) 7.858 6.882 ( 0.758 -1.273 -7.231) 7.381 6.882 ( -0.758 1.273 -7.231) 7.381 6.882 ( 2.529 1.754 -7.231) 7.858 7.080 ( -0.677 -0.706 -0.139) 0.988 7.080 ( 0.514 -0.671 -0.139) 0.856 7.080 ( -0.514 0.671 -0.139) 0.856 7.080 ( 0.677 0.706 -0.139) 0.988 7.158 ( -0.292 -0.617 -0.693) 0.973 7.158 ( -0.023 -0.600 -0.693) 0.917 7.158 ( 0.023 0.600 -0.693) 0.917 7.158 ( 0.292 0.617 -0.693) 0.973 7.234 ( -0.818 -0.933 0.515) 1.344 7.234 ( 0.772 -0.924 0.515) 1.310 7.234 ( -0.772 0.924 0.515) 1.310 7.234 ( 0.818 0.933 0.515) 1.344 7.361 ( -2.105 -2.205 6.613) 7.281 7.361 ( 1.084 -2.012 6.613) 6.996 7.361 ( -1.084 2.012 6.613) 6.996 7.361 ( 2.105 2.205 6.613) 7.281 7.568 ( -1.090 -2.486 0.167) 2.720 7.568 ( 1.043 -2.481 0.167) 2.697 7.568 ( -1.043 2.481 0.167) 2.697 7.568 ( 1.090 2.486 0.167) 2.720 7.590 ( -2.529 -0.777 -0.758) 2.752 7.590 ( -2.419 0.684 -0.758) 2.625 7.590 ( 2.419 -0.684 -0.758) 2.625 7.590 ( 2.529 0.777 -0.758) 2.752 7.613 ( -2.219 -1.267 0.347) 2.579 7.613 ( 0.721 -0.710 0.347) 1.070 7.613 ( -0.721 0.710 0.347) 1.070 7.613 ( 2.219 1.267 0.347) 2.579 7.717 ( -1.738 -0.683 -0.776) 2.022 7.717 ( -1.379 -0.431 -0.776) 1.639 7.717 ( 1.379 0.431 -0.776) 1.639 7.717 ( 1.738 0.683 -0.776) 2.022 7.847 ( -0.847 -1.000 0.251) 1.335 7.847 ( 0.839 -0.999 0.251) 1.328 7.847 ( -0.839 0.999 0.251) 1.328 7.847 ( 0.847 1.000 0.251) 1.335 7.897 ( -0.452 -0.494 -1.183) 1.359 7.897 ( 0.213 -0.452 -1.183) 1.284 7.897 ( -0.213 0.452 -1.183) 1.284 7.897 ( 0.452 0.494 -1.183) 1.359 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 0.000 0.000) 0.000 0.380 ( 0.000 0.000 0.000) 0.000 0.380 ( 0.000 0.000 0.000) 0.000 0.380 ( 0.000 0.000 0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.702 ( -0.000 -0.000 -0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.090 ( -0.000 -0.000 -0.000) 0.000 1.090 ( -0.000 -0.000 -0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.467 ( -0.000 -0.000 -0.000) 0.000 1.467 ( -0.000 -0.000 -0.000) 0.000 1.467 ( -0.000 -0.000 -0.000) 0.000 1.467 ( -0.000 -0.000 -0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.664 ( -0.000 -0.000 -0.000) 0.000 1.664 ( -0.000 -0.000 -0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.982 ( -0.000 -0.000 -0.000) 0.000 1.982 ( -0.000 -0.000 -0.000) 0.000 1.982 ( -0.000 -0.000 -0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.707 ( -0.000 -0.000 -0.000) 0.000 2.707 ( -0.000 -0.000 -0.000) 0.000 2.707 ( -0.000 -0.000 -0.000) 0.000 2.707 ( -0.000 -0.000 -0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.446 ( -0.000 -0.000 -0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.829 ( -0.000 -0.000 -0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.843 ( -0.000 -0.000 -0.000) 0.000 4.843 ( -0.000 -0.000 -0.000) 0.000 4.843 ( -0.000 -0.000 -0.000) 0.000 4.843 ( 0.000 0.000 0.000) 0.000 5.408 ( 0.000 0.000 0.000) 0.000 5.408 ( 0.000 0.000 0.000) 0.000 5.408 ( 0.000 0.000 0.000) 0.000 5.408 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.240 ( 0.000 0.000 0.000) 0.000 7.240 ( 0.000 0.000 0.000) 0.000 7.240 ( 0.000 0.000 0.000) 0.000 7.240 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.583 ( 0.000 0.000 0.000) 0.000 7.583 ( 0.000 0.000 0.000) 0.000 7.583 ( 0.000 0.000 0.000) 0.000 7.583 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.706 ( 0.000 0.000 0.000) 0.000 7.706 ( 0.000 0.000 0.000) 0.000 7.706 ( 0.000 0.000 0.000) 0.000 7.706 ( 0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 7.877 ( 0.000 0.000 0.000) 0.000 7.877 ( 0.000 0.000 0.000) 0.000 7.877 ( 0.000 0.000 0.000) 0.000 7.877 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 0.273 0.273 0.273 0.000 0.000 0.000 3/13824 20.0 0.200 0.200 0.200 0.000 0.000 0.000 3/13824 30.0 0.195 0.195 0.195 0.000 0.000 0.000 3/13824 40.0 0.192 0.192 0.192 0.000 0.000 0.000 3/13824 50.0 0.190 0.190 0.190 0.000 0.000 0.000 3/13824 60.0 0.186 0.186 0.186 0.000 0.000 0.000 3/13824 70.0 0.181 0.181 0.181 0.000 0.000 0.000 3/13824 80.0 0.176 0.176 0.176 0.000 0.000 0.000 3/13824 90.0 0.169 0.169 0.169 0.000 0.000 0.000 3/13824 100.0 0.163 0.163 0.163 0.000 0.000 0.000 3/13824 110.0 0.156 0.156 0.156 0.000 0.000 0.000 3/13824 120.0 0.150 0.150 0.150 0.000 0.000 0.000 3/13824 130.0 0.143 0.143 0.143 0.000 0.000 0.000 3/13824 140.0 0.137 0.137 0.137 0.000 0.000 0.000 3/13824 150.0 0.131 0.131 0.131 0.000 0.000 0.000 3/13824 160.0 0.125 0.125 0.125 0.000 0.000 0.000 3/13824 170.0 0.120 0.120 0.120 0.000 0.000 0.000 3/13824 180.0 0.115 0.115 0.115 0.000 0.000 0.000 3/13824 190.0 0.111 0.111 0.111 0.000 0.000 0.000 3/13824 200.0 0.106 0.106 0.106 0.000 0.000 0.000 3/13824 210.0 0.102 0.102 0.102 0.000 0.000 0.000 3/13824 220.0 0.099 0.099 0.099 0.000 0.000 0.000 3/13824 230.0 0.095 0.095 0.095 0.000 0.000 0.000 3/13824 240.0 0.092 0.092 0.092 0.000 0.000 0.000 3/13824 250.0 0.089 0.089 0.089 0.000 0.000 0.000 3/13824 260.0 0.086 0.086 0.086 0.000 0.000 0.000 3/13824 270.0 0.083 0.083 0.083 0.000 0.000 0.000 3/13824 280.0 0.080 0.080 0.080 0.000 0.000 0.000 3/13824 290.0 0.078 0.078 0.078 0.000 0.000 0.000 3/13824 300.0 0.075 0.075 0.075 0.000 0.000 0.000 3/13824 310.0 0.073 0.073 0.073 0.000 0.000 0.000 3/13824 320.0 0.071 0.071 0.071 0.000 0.000 0.000 3/13824 330.0 0.069 0.069 0.069 0.000 0.000 0.000 3/13824 340.0 0.067 0.067 0.067 0.000 0.000 0.000 3/13824 350.0 0.066 0.066 0.066 0.000 0.000 0.000 3/13824 360.0 0.064 0.064 0.064 0.000 0.000 0.000 3/13824 370.0 0.062 0.062 0.062 0.000 0.000 0.000 3/13824 380.0 0.061 0.061 0.061 0.000 0.000 0.000 3/13824 390.0 0.059 0.059 0.059 0.000 0.000 0.000 3/13824 400.0 0.058 0.058 0.058 0.000 0.000 0.000 3/13824 410.0 0.057 0.057 0.057 0.000 0.000 0.000 3/13824 420.0 0.055 0.055 0.055 0.000 0.000 0.000 3/13824 430.0 0.054 0.054 0.054 0.000 0.000 0.000 3/13824 440.0 0.053 0.053 0.053 0.000 0.000 0.000 3/13824 450.0 0.052 0.052 0.052 0.000 0.000 0.000 3/13824 460.0 0.051 0.051 0.051 0.000 0.000 0.000 3/13824 470.0 0.050 0.050 0.050 0.000 0.000 0.000 3/13824 480.0 0.049 0.049 0.049 0.000 0.000 0.000 3/13824 490.0 0.048 0.048 0.048 0.000 0.000 0.000 3/13824 500.0 0.047 0.047 0.047 0.000 0.000 0.000 3/13824 510.0 0.046 0.046 0.046 0.000 0.000 0.000 3/13824 520.0 0.045 0.045 0.045 0.000 0.000 0.000 3/13824 530.0 0.044 0.044 0.044 0.000 0.000 0.000 3/13824 540.0 0.044 0.044 0.044 0.000 0.000 0.000 3/13824 550.0 0.043 0.043 0.043 0.000 0.000 0.000 3/13824 560.0 0.042 0.042 0.042 0.000 0.000 0.000 3/13824 570.0 0.041 0.041 0.041 0.000 0.000 0.000 3/13824 580.0 0.041 0.041 0.041 0.000 0.000 0.000 3/13824 590.0 0.040 0.040 0.040 0.000 0.000 0.000 3/13824 600.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 610.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 620.0 0.038 0.038 0.038 0.000 0.000 0.000 3/13824 630.0 0.038 0.038 0.038 0.000 0.000 0.000 3/13824 640.0 0.037 0.037 0.037 0.000 0.000 0.000 3/13824 650.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 660.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 670.0 0.035 0.035 0.035 0.000 0.000 0.000 3/13824 680.0 0.035 0.035 0.035 0.000 0.000 0.000 3/13824 690.0 0.034 0.034 0.034 0.000 0.000 0.000 3/13824 700.0 0.034 0.034 0.034 0.000 0.000 0.000 3/13824 710.0 0.033 0.033 0.033 0.000 0.000 0.000 3/13824 720.0 0.033 0.033 0.033 0.000 0.000 0.000 3/13824 730.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 740.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 750.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 760.0 0.031 0.031 0.031 0.000 0.000 0.000 3/13824 770.0 0.031 0.031 0.031 0.000 0.000 0.000 3/13824 780.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 790.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 800.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 810.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 820.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 830.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 840.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 850.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 860.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 870.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 880.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 890.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 900.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 910.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 920.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 930.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 940.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 950.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 960.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 970.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 980.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 990.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 1000.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:25:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|