----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:45:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.662345910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.662345910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.662345910000001 Atomic positions (fractional): *1 O 0.78996973557680 0.50379236625672 0.15662266421112 15.999 2 O 0.78996973557680 0.49620763374328 0.84337733578888 15.999 3 O 0.21003026442320 0.50379236625672 0.84337733578888 15.999 4 O 0.49620763374328 0.84337733578888 0.78996973557680 15.999 5 O 0.84337733578888 0.21003026442320 0.50379236625672 15.999 6 O 0.84337733578888 0.78996973557680 0.49620763374328 15.999 7 O 0.50379236625672 0.15662266421112 0.78996973557680 15.999 8 O 0.15662266421112 0.78996973557680 0.50379236625672 15.999 9 O 0.50379236625672 0.84337733578888 0.21003026442320 15.999 10 O 0.49620763374328 0.15662266421112 0.21003026442320 15.999 11 O 0.15662266421112 0.21003026442320 0.49620763374328 15.999 12 O 0.21003026442320 0.49620763374328 0.15662266421112 15.999 13 O 0.71003026442320 0.99620763374328 0.34337733578888 15.999 14 O 0.71003026442320 0.00379236625672 0.65662266421112 15.999 *15 O 0.86143011753776 0.50000000000000 0.50000000000000 15.999 16 O 0.28996973557680 0.99620763374328 0.65662266421112 15.999 17 O 0.65662266421112 0.28996973557680 0.99620763374328 15.999 18 O 0.65662266421112 0.71003026442320 0.00379236625672 15.999 19 O 0.99620763374328 0.34337733578888 0.71003026442320 15.999 20 O 0.34337733578888 0.71003026442320 0.99620763374328 15.999 21 O 0.99620763374328 0.65662266421112 0.28996973557680 15.999 22 O 0.00379236625672 0.34337733578888 0.28996973557680 15.999 23 O 0.34337733578888 0.28996973557680 0.00379236625672 15.999 24 O 0.28996973557680 0.00379236625672 0.34337733578888 15.999 25 O 0.36143011753776 0.00000000000000 0.00000000000000 15.999 26 O 0.00000000000000 0.36143011753776 0.00000000000000 15.999 27 O 0.00000000000000 0.00000000000000 0.36143011753776 15.999 28 O 0.00000000000000 0.63856988246224 0.00000000000000 15.999 29 O 0.00000000000000 0.00000000000000 0.63856988246224 15.999 30 O 0.63856988246224 0.00000000000000 0.00000000000000 15.999 31 O 0.13856988246224 0.50000000000000 0.50000000000000 15.999 32 O 0.50000000000000 0.13856988246224 0.50000000000000 15.999 33 O 0.50000000000000 0.50000000000000 0.13856988246224 15.999 34 O 0.50000000000000 0.86143011753776 0.50000000000000 15.999 35 O 0.50000000000000 0.50000000000000 0.86143011753776 15.999 36 O 0.00379236625672 0.65662266421112 0.71003026442320 15.999 *37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 *41 K 0.15293111300992 0.15293111300992 0.15293111300992 39.098 42 K 0.84706888699008 0.84706888699008 0.15293111300992 39.098 43 K 0.15293111300992 0.84706888699008 0.84706888699008 39.098 44 K 0.84706888699008 0.15293111300992 0.84706888699008 39.098 45 K 0.34706888699008 0.34706888699008 0.34706888699008 39.098 46 K 0.65293111300992 0.65293111300992 0.34706888699008 39.098 47 K 0.34706888699008 0.65293111300992 0.65293111300992 39.098 48 K 0.65293111300992 0.34706888699008 0.65293111300992 39.098 *49 Sb 0.34262349870929 0.50000000000000 0.00000000000000 121.760 50 Sb 0.00000000000000 0.34262349870929 0.50000000000000 121.760 51 Sb 0.50000000000000 0.00000000000000 0.34262349870929 121.760 52 Sb 0.00000000000000 0.65737650129071 0.50000000000000 121.760 53 Sb 0.50000000000000 0.00000000000000 0.65737650129071 121.760 54 Sb 0.65737650129071 0.50000000000000 0.00000000000000 121.760 55 Sb 0.15737650129071 0.00000000000000 0.50000000000000 121.760 56 Sb 0.50000000000000 0.15737650129071 0.00000000000000 121.760 57 Sb 0.00000000000000 0.50000000000000 0.15737650129071 121.760 58 Sb 0.50000000000000 0.84262349870929 0.00000000000000 121.760 59 Sb 0.00000000000000 0.50000000000000 0.84262349870929 121.760 60 Sb 0.84262349870929 0.00000000000000 0.50000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.662345910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.662345910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.662345910000001 Atomic positions (fractional): *1 O 0.78996973557680 0.50379236625672 0.15662266421112 15.999 > 1 2 O 0.78996973557680 0.49620763374328 0.84337733578888 15.999 > 2 3 O 0.21003026442320 0.50379236625672 0.84337733578888 15.999 > 3 4 O 0.49620763374328 0.84337733578888 0.78996973557680 15.999 > 4 5 O 0.84337733578888 0.21003026442320 0.50379236625672 15.999 > 5 6 O 0.84337733578888 0.78996973557680 0.49620763374328 15.999 > 6 7 O 0.50379236625672 0.15662266421112 0.78996973557680 15.999 > 7 8 O 0.15662266421112 0.78996973557680 0.50379236625672 15.999 > 8 9 O 0.50379236625672 0.84337733578888 0.21003026442320 15.999 > 9 10 O 0.49620763374328 0.15662266421112 0.21003026442320 15.999 > 10 11 O 0.15662266421112 0.21003026442320 0.49620763374328 15.999 > 11 12 O 0.21003026442320 0.49620763374328 0.15662266421112 15.999 > 12 13 O 0.71003026442320 0.99620763374328 0.34337733578888 15.999 > 13 14 O 0.71003026442320 0.00379236625672 0.65662266421112 15.999 > 14 *15 O 0.86143011753776 0.50000000000000 0.50000000000000 15.999 > 15 16 O 0.28996973557680 0.99620763374328 0.65662266421112 15.999 > 16 17 O 0.65662266421112 0.28996973557680 0.99620763374328 15.999 > 17 18 O 0.65662266421112 0.71003026442320 0.00379236625672 15.999 > 18 19 O 0.99620763374328 0.34337733578888 0.71003026442320 15.999 > 19 20 O 0.34337733578888 0.71003026442320 0.99620763374328 15.999 > 20 21 O 0.99620763374328 0.65662266421112 0.28996973557680 15.999 > 21 22 O 0.00379236625672 0.34337733578888 0.28996973557680 15.999 > 22 23 O 0.34337733578888 0.28996973557680 0.00379236625672 15.999 > 23 24 O 0.28996973557680 0.00379236625672 0.34337733578888 15.999 > 24 25 O 0.36143011753776 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.36143011753776 0.00000000000000 15.999 > 26 27 O 0.00000000000000 0.00000000000000 0.36143011753776 15.999 > 27 28 O 0.00000000000000 0.63856988246224 0.00000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.63856988246224 15.999 > 29 30 O 0.63856988246224 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.13856988246224 0.50000000000000 0.50000000000000 15.999 > 31 32 O 0.50000000000000 0.13856988246224 0.50000000000000 15.999 > 32 33 O 0.50000000000000 0.50000000000000 0.13856988246224 15.999 > 33 34 O 0.50000000000000 0.86143011753776 0.50000000000000 15.999 > 34 35 O 0.50000000000000 0.50000000000000 0.86143011753776 15.999 > 35 36 O 0.00379236625672 0.65662266421112 0.71003026442320 15.999 > 36 *37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 37 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 38 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 39 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 40 *41 K 0.15293111300992 0.15293111300992 0.15293111300992 39.098 > 41 42 K 0.84706888699008 0.84706888699008 0.15293111300992 39.098 > 42 43 K 0.15293111300992 0.84706888699008 0.84706888699008 39.098 > 43 44 K 0.84706888699008 0.15293111300992 0.84706888699008 39.098 > 44 45 K 0.34706888699008 0.34706888699008 0.34706888699008 39.098 > 45 46 K 0.65293111300992 0.65293111300992 0.34706888699008 39.098 > 46 47 K 0.34706888699008 0.65293111300992 0.65293111300992 39.098 > 47 48 K 0.65293111300992 0.34706888699008 0.65293111300992 39.098 > 48 *49 Sb 0.34262349870929 0.50000000000000 0.00000000000000 121.760 > 49 50 Sb 0.00000000000000 0.34262349870929 0.50000000000000 121.760 > 50 51 Sb 0.50000000000000 0.00000000000000 0.34262349870929 121.760 > 51 52 Sb 0.00000000000000 0.65737650129071 0.50000000000000 121.760 > 52 53 Sb 0.50000000000000 0.00000000000000 0.65737650129071 121.760 > 53 54 Sb 0.65737650129071 0.50000000000000 0.00000000000000 121.760 > 54 55 Sb 0.15737650129071 0.00000000000000 0.50000000000000 121.760 > 55 56 Sb 0.50000000000000 0.15737650129071 0.00000000000000 121.760 > 56 57 Sb 0.00000000000000 0.50000000000000 0.15737650129071 121.760 > 57 58 Sb 0.50000000000000 0.84262349870929 0.00000000000000 121.760 > 58 59 Sb 0.00000000000000 0.50000000000000 0.84262349870929 121.760 > 59 60 Sb 0.84262349870929 0.00000000000000 0.50000000000000 121.760 > 60 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.662345910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.662345910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.662345910000001 Atomic positions (fractional): *1 O 0.78996973557680 0.50379236625672 0.15662266421112 15.999 > 1 2 O 0.78996973557680 0.49620763374328 0.84337733578888 15.999 > 2 3 O 0.21003026442320 0.50379236625672 0.84337733578888 15.999 > 3 4 O 0.49620763374328 0.84337733578888 0.78996973557680 15.999 > 4 5 O 0.84337733578888 0.21003026442320 0.50379236625672 15.999 > 5 6 O 0.84337733578888 0.78996973557680 0.49620763374328 15.999 > 6 7 O 0.50379236625672 0.15662266421112 0.78996973557680 15.999 > 7 8 O 0.15662266421112 0.78996973557680 0.50379236625672 15.999 > 8 9 O 0.50379236625672 0.84337733578888 0.21003026442320 15.999 > 9 10 O 0.49620763374328 0.15662266421112 0.21003026442320 15.999 > 10 11 O 0.15662266421112 0.21003026442320 0.49620763374328 15.999 > 11 12 O 0.21003026442320 0.49620763374328 0.15662266421112 15.999 > 12 13 O 0.71003026442320 0.99620763374328 0.34337733578888 15.999 > 13 14 O 0.71003026442320 0.00379236625672 0.65662266421112 15.999 > 14 *15 O 0.86143011753776 0.50000000000000 0.50000000000000 15.999 > 15 16 O 0.28996973557680 0.99620763374328 0.65662266421112 15.999 > 16 17 O 0.65662266421112 0.28996973557680 0.99620763374328 15.999 > 17 18 O 0.65662266421112 0.71003026442320 0.00379236625672 15.999 > 18 19 O 0.99620763374328 0.34337733578888 0.71003026442320 15.999 > 19 20 O 0.34337733578888 0.71003026442320 0.99620763374328 15.999 > 20 21 O 0.99620763374328 0.65662266421112 0.28996973557680 15.999 > 21 22 O 0.00379236625672 0.34337733578888 0.28996973557680 15.999 > 22 23 O 0.34337733578888 0.28996973557680 0.00379236625672 15.999 > 23 24 O 0.28996973557680 0.00379236625672 0.34337733578888 15.999 > 24 25 O 0.36143011753776 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.36143011753776 0.00000000000000 15.999 > 26 27 O 0.00000000000000 0.00000000000000 0.36143011753776 15.999 > 27 28 O 0.00000000000000 0.63856988246224 0.00000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.63856988246224 15.999 > 29 30 O 0.63856988246224 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.13856988246224 0.50000000000000 0.50000000000000 15.999 > 31 32 O 0.50000000000000 0.13856988246224 0.50000000000000 15.999 > 32 33 O 0.50000000000000 0.50000000000000 0.13856988246224 15.999 > 33 34 O 0.50000000000000 0.86143011753776 0.50000000000000 15.999 > 34 35 O 0.50000000000000 0.50000000000000 0.86143011753776 15.999 > 35 36 O 0.00379236625672 0.65662266421112 0.71003026442320 15.999 > 36 *37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 37 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 38 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 39 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 40 *41 K 0.15293111300992 0.15293111300992 0.15293111300992 39.098 > 41 42 K 0.84706888699008 0.84706888699008 0.15293111300992 39.098 > 42 43 K 0.15293111300992 0.84706888699008 0.84706888699008 39.098 > 43 44 K 0.84706888699008 0.15293111300992 0.84706888699008 39.098 > 44 45 K 0.34706888699008 0.34706888699008 0.34706888699008 39.098 > 45 46 K 0.65293111300992 0.65293111300992 0.34706888699008 39.098 > 46 47 K 0.34706888699008 0.65293111300992 0.65293111300992 39.098 > 47 48 K 0.65293111300992 0.34706888699008 0.65293111300992 39.098 > 48 *49 Sb 0.34262349870929 0.50000000000000 0.00000000000000 121.760 > 49 50 Sb 0.00000000000000 0.34262349870929 0.50000000000000 121.760 > 50 51 Sb 0.50000000000000 0.00000000000000 0.34262349870929 121.760 > 51 52 Sb 0.00000000000000 0.65737650129071 0.50000000000000 121.760 > 52 53 Sb 0.50000000000000 0.00000000000000 0.65737650129071 121.760 > 53 54 Sb 0.65737650129071 0.50000000000000 0.00000000000000 121.760 > 54 55 Sb 0.15737650129071 0.00000000000000 0.50000000000000 121.760 > 55 56 Sb 0.50000000000000 0.15737650129071 0.00000000000000 121.760 > 56 57 Sb 0.00000000000000 0.50000000000000 0.15737650129071 121.760 > 57 58 Sb 0.50000000000000 0.84262349870929 0.00000000000000 121.760 > 58 59 Sb 0.00000000000000 0.50000000000000 0.84262349870929 121.760 > 59 60 Sb 0.84262349870929 0.00000000000000 0.50000000000000 121.760 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4690670 0.0000000 0.0000000 0.0000000 3.4690670 0.0000000 0.0000000 0.0000000 3.4690670 -------------------------- Born effective charges -------------------------- 1 O -2.9594770 0.0340056 -0.6012607 0.0455772 -1.3128601 -0.0214807 -0.6633599 0.0033912 -1.7921565 2 O -2.9594770 -0.0340056 0.6012607 -0.0455772 -1.3128601 -0.0214807 0.6633599 0.0033912 -1.7921565 3 O -2.9594770 -0.0340056 -0.6012607 -0.0455772 -1.3128601 0.0214807 -0.6633599 -0.0033912 -1.7921565 4 O -1.3128601 -0.0214807 -0.0455772 0.0033912 -1.7921565 0.6633599 -0.0340056 0.6012607 -2.9594770 5 O -1.7921565 -0.6633599 -0.0033912 -0.6012607 -2.9594770 -0.0340056 0.0214807 -0.0455772 -1.3128601 6 O -1.7921565 0.6633599 0.0033912 0.6012607 -2.9594770 -0.0340056 -0.0214807 -0.0455772 -1.3128601 7 O -1.3128601 -0.0214807 0.0455772 0.0033912 -1.7921565 -0.6633599 0.0340056 -0.6012607 -2.9594770 8 O -1.7921565 -0.6633599 0.0033912 -0.6012607 -2.9594770 0.0340056 -0.0214807 0.0455772 -1.3128601 9 O -1.3128601 0.0214807 -0.0455772 -0.0033912 -1.7921565 -0.6633599 -0.0340056 -0.6012607 -2.9594770 10 O -1.3128601 0.0214807 0.0455772 -0.0033912 -1.7921565 0.6633599 0.0340056 0.6012607 -2.9594770 11 O -1.7921565 0.6633599 -0.0033912 0.6012607 -2.9594770 0.0340056 0.0214807 0.0455772 -1.3128601 12 O -2.9594770 0.0340056 0.6012607 0.0455772 -1.3128601 0.0214807 0.6633599 -0.0033912 -1.7921565 13 O -2.9594770 0.0340056 -0.6012607 0.0455772 -1.3128601 -0.0214807 -0.6633599 0.0033912 -1.7921565 14 O -2.9594770 -0.0340056 0.6012607 -0.0455772 -1.3128601 -0.0214807 0.6633599 0.0033912 -1.7921565 15 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 16 O -2.9594770 -0.0340056 -0.6012607 -0.0455772 -1.3128601 0.0214807 -0.6633599 -0.0033912 -1.7921565 17 O -1.7921565 -0.6633599 -0.0033912 -0.6012607 -2.9594770 -0.0340056 0.0214807 -0.0455772 -1.3128601 18 O -1.7921565 0.6633599 0.0033912 0.6012607 -2.9594770 -0.0340056 -0.0214807 -0.0455772 -1.3128601 19 O -1.3128601 -0.0214807 0.0455772 0.0033912 -1.7921565 -0.6633599 0.0340056 -0.6012607 -2.9594770 20 O -1.7921565 -0.6633599 0.0033912 -0.6012607 -2.9594770 0.0340056 -0.0214807 0.0455772 -1.3128601 21 O -1.3128601 0.0214807 -0.0455772 -0.0033912 -1.7921565 -0.6633599 -0.0340056 -0.6012607 -2.9594770 22 O -1.3128601 0.0214807 0.0455772 -0.0033912 -1.7921565 0.6633599 0.0340056 0.6012607 -2.9594770 23 O -1.7921565 0.6633599 -0.0033912 0.6012607 -2.9594770 0.0340056 0.0214807 0.0455772 -1.3128601 24 O -2.9594770 0.0340056 0.6012607 0.0455772 -1.3128601 0.0214807 0.6633599 -0.0033912 -1.7921565 25 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 26 O -1.4854758 0.0000000 -0.0532239 0.0000000 -1.5261541 -0.0000000 -0.0399272 0.0000000 -2.2732154 27 O -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 28 O -1.4854758 0.0000000 0.0532239 0.0000000 -1.5261541 -0.0000000 0.0399272 0.0000000 -2.2732154 29 O -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 30 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 31 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 32 O -1.4854758 0.0000000 -0.0532239 0.0000000 -1.5261541 -0.0000000 -0.0399272 0.0000000 -2.2732154 33 O -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 34 O -1.4854758 0.0000000 0.0532239 0.0000000 -1.5261541 -0.0000000 0.0399272 0.0000000 -2.2732154 35 O -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 36 O -1.3128601 -0.0214807 -0.0455772 0.0033912 -1.7921565 0.6633599 -0.0340056 0.6012607 -2.9594770 37 K 1.2136719 -0.1806282 -0.2887150 -0.2887150 1.2136719 -0.1806282 -0.1806282 -0.2887150 1.2136719 38 K 1.2136719 -0.1806282 0.2887150 -0.2887150 1.2136719 0.1806282 0.1806282 0.2887150 1.2136719 39 K 1.2136719 0.1806282 0.2887150 0.2887150 1.2136719 -0.1806282 0.1806282 -0.2887150 1.2136719 40 K 1.2136719 0.1806282 -0.2887150 0.2887150 1.2136719 0.1806282 -0.1806282 0.2887150 1.2136719 41 K 1.2499972 -0.1554291 -0.2315687 -0.2315687 1.2499972 -0.1554291 -0.1554291 -0.2315687 1.2499972 42 K 1.2499972 -0.1554291 0.2315687 -0.2315687 1.2499972 0.1554291 0.1554291 0.2315687 1.2499972 43 K 1.2499972 0.1554291 0.2315687 0.2315687 1.2499972 -0.1554291 0.1554291 -0.2315687 1.2499972 44 K 1.2499972 0.1554291 -0.2315687 0.2315687 1.2499972 0.1554291 -0.1554291 0.2315687 1.2499972 45 K 1.2499972 -0.1554291 -0.2315687 -0.2315687 1.2499972 -0.1554291 -0.1554291 -0.2315687 1.2499972 46 K 1.2499972 -0.1554291 0.2315687 -0.2315687 1.2499972 0.1554291 0.1554291 0.2315687 1.2499972 47 K 1.2499972 0.1554291 0.2315687 0.2315687 1.2499972 -0.1554291 0.1554291 -0.2315687 1.2499972 48 K 1.2499972 0.1554291 -0.2315687 0.2315687 1.2499972 0.1554291 -0.1554291 0.2315687 1.2499972 49 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 50 Sb 3.2925485 0.0000000 -0.0422370 0.0000000 5.2513650 -0.0000000 -0.0567557 0.0000000 5.1562527 51 Sb 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 52 Sb 3.2925485 0.0000000 0.0422370 0.0000000 5.2513650 -0.0000000 0.0567557 0.0000000 5.1562527 53 Sb 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 54 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 55 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 56 Sb 3.2925485 0.0000000 -0.0422370 0.0000000 5.2513650 -0.0000000 -0.0567557 0.0000000 5.1562527 57 Sb 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 58 Sb 3.2925485 0.0000000 0.0422370 0.0000000 5.2513650 -0.0000000 0.0567557 0.0000000 5.1562527 59 Sb 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 60 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 16110/16110 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 712 Number of blocks in projector: 712 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: 444 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 268 Use standard eigh solver. Tree of FC basis block matrices: - (712, 687), data: False |-- (268, 257), data: True |-- (444, 430), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.351 Solver_block: 200 / 320 - Time: 0.362 Solver_block: 300 / 320 - Time: 0.362 Solver_block: 320 / 320 - Time: 0.091 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.174 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 180/180 Permutation basis: 16110/16110 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 712 Number of blocks in projector: 712 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: 444 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 268 Use standard eigh solver. Tree of FC basis block matrices: - (712, 687), data: False |-- (268, 257), data: True |-- (444, 430), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:45:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:45:29]------------------------- 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: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.662345910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.662345910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.662345910000001 Atomic positions (fractional): 1 O 0.78996973557680 0.50379236625672 0.15662266421112 15.999 2 O 0.78996973557680 0.49620763374328 0.84337733578888 15.999 3 O 0.21003026442320 0.50379236625672 0.84337733578888 15.999 4 O 0.49620763374328 0.84337733578888 0.78996973557680 15.999 5 O 0.84337733578888 0.21003026442320 0.50379236625672 15.999 6 O 0.84337733578888 0.78996973557680 0.49620763374328 15.999 7 O 0.50379236625672 0.15662266421112 0.78996973557680 15.999 8 O 0.15662266421112 0.78996973557680 0.50379236625672 15.999 9 O 0.50379236625672 0.84337733578888 0.21003026442320 15.999 10 O 0.49620763374328 0.15662266421112 0.21003026442320 15.999 11 O 0.15662266421112 0.21003026442320 0.49620763374328 15.999 12 O 0.21003026442320 0.49620763374328 0.15662266421112 15.999 13 O 0.71003026442320 0.99620763374328 0.34337733578888 15.999 14 O 0.71003026442320 0.00379236625672 0.65662266421112 15.999 15 O 0.86143011753776 0.50000000000000 0.50000000000000 15.999 16 O 0.28996973557680 0.99620763374328 0.65662266421112 15.999 17 O 0.65662266421112 0.28996973557680 0.99620763374328 15.999 18 O 0.65662266421112 0.71003026442320 0.00379236625672 15.999 19 O 0.99620763374328 0.34337733578888 0.71003026442320 15.999 20 O 0.34337733578888 0.71003026442320 0.99620763374328 15.999 21 O 0.99620763374328 0.65662266421112 0.28996973557680 15.999 22 O 0.00379236625672 0.34337733578888 0.28996973557680 15.999 23 O 0.34337733578888 0.28996973557680 0.00379236625672 15.999 24 O 0.28996973557680 0.00379236625672 0.34337733578888 15.999 25 O 0.36143011753776 0.00000000000000 0.00000000000000 15.999 26 O 0.00000000000000 0.36143011753776 0.00000000000000 15.999 27 O 0.00000000000000 0.00000000000000 0.36143011753776 15.999 28 O 0.00000000000000 0.63856988246224 0.00000000000000 15.999 29 O 0.00000000000000 0.00000000000000 0.63856988246224 15.999 30 O 0.63856988246224 0.00000000000000 0.00000000000000 15.999 31 O 0.13856988246224 0.50000000000000 0.50000000000000 15.999 32 O 0.50000000000000 0.13856988246224 0.50000000000000 15.999 33 O 0.50000000000000 0.50000000000000 0.13856988246224 15.999 34 O 0.50000000000000 0.86143011753776 0.50000000000000 15.999 35 O 0.50000000000000 0.50000000000000 0.86143011753776 15.999 36 O 0.00379236625672 0.65662266421112 0.71003026442320 15.999 37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 41 K 0.15293111300992 0.15293111300992 0.15293111300992 39.098 42 K 0.84706888699008 0.84706888699008 0.15293111300992 39.098 43 K 0.15293111300992 0.84706888699008 0.84706888699008 39.098 44 K 0.84706888699008 0.15293111300992 0.84706888699008 39.098 45 K 0.34706888699008 0.34706888699008 0.34706888699008 39.098 46 K 0.65293111300992 0.65293111300992 0.34706888699008 39.098 47 K 0.34706888699008 0.65293111300992 0.65293111300992 39.098 48 K 0.65293111300992 0.34706888699008 0.65293111300992 39.098 49 Sb 0.34262349870929 0.50000000000000 0.00000000000000 121.760 50 Sb 0.00000000000000 0.34262349870929 0.50000000000000 121.760 51 Sb 0.50000000000000 0.00000000000000 0.34262349870929 121.760 52 Sb 0.00000000000000 0.65737650129071 0.50000000000000 121.760 53 Sb 0.50000000000000 0.00000000000000 0.65737650129071 121.760 54 Sb 0.65737650129071 0.50000000000000 0.00000000000000 121.760 55 Sb 0.15737650129071 0.00000000000000 0.50000000000000 121.760 56 Sb 0.50000000000000 0.15737650129071 0.00000000000000 121.760 57 Sb 0.00000000000000 0.50000000000000 0.15737650129071 121.760 58 Sb 0.50000000000000 0.84262349870929 0.00000000000000 121.760 59 Sb 0.00000000000000 0.50000000000000 0.84262349870929 121.760 60 Sb 0.84262349870929 0.00000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.662345910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.662345910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.662345910000001 Atomic positions (fractional): 1 O 0.78996973557680 0.50379236625672 0.15662266421112 15.999 > 1 2 O 0.78996973557680 0.49620763374328 0.84337733578888 15.999 > 2 3 O 0.21003026442320 0.50379236625672 0.84337733578888 15.999 > 3 4 O 0.49620763374328 0.84337733578888 0.78996973557680 15.999 > 4 5 O 0.84337733578888 0.21003026442320 0.50379236625672 15.999 > 5 6 O 0.84337733578888 0.78996973557680 0.49620763374328 15.999 > 6 7 O 0.50379236625672 0.15662266421112 0.78996973557680 15.999 > 7 8 O 0.15662266421112 0.78996973557680 0.50379236625672 15.999 > 8 9 O 0.50379236625672 0.84337733578888 0.21003026442320 15.999 > 9 10 O 0.49620763374328 0.15662266421112 0.21003026442320 15.999 > 10 11 O 0.15662266421112 0.21003026442320 0.49620763374328 15.999 > 11 12 O 0.21003026442320 0.49620763374328 0.15662266421112 15.999 > 12 13 O 0.71003026442320 0.99620763374328 0.34337733578888 15.999 > 13 14 O 0.71003026442320 0.00379236625672 0.65662266421112 15.999 > 14 15 O 0.86143011753776 0.50000000000000 0.50000000000000 15.999 > 15 16 O 0.28996973557680 0.99620763374328 0.65662266421112 15.999 > 16 17 O 0.65662266421112 0.28996973557680 0.99620763374328 15.999 > 17 18 O 0.65662266421112 0.71003026442320 0.00379236625672 15.999 > 18 19 O 0.99620763374328 0.34337733578888 0.71003026442320 15.999 > 19 20 O 0.34337733578888 0.71003026442320 0.99620763374328 15.999 > 20 21 O 0.99620763374328 0.65662266421112 0.28996973557680 15.999 > 21 22 O 0.00379236625672 0.34337733578888 0.28996973557680 15.999 > 22 23 O 0.34337733578888 0.28996973557680 0.00379236625672 15.999 > 23 24 O 0.28996973557680 0.00379236625672 0.34337733578888 15.999 > 24 25 O 0.36143011753776 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.36143011753776 0.00000000000000 15.999 > 26 27 O 0.00000000000000 0.00000000000000 0.36143011753776 15.999 > 27 28 O 0.00000000000000 0.63856988246224 0.00000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.63856988246224 15.999 > 29 30 O 0.63856988246224 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.13856988246224 0.50000000000000 0.50000000000000 15.999 > 31 32 O 0.50000000000000 0.13856988246224 0.50000000000000 15.999 > 32 33 O 0.50000000000000 0.50000000000000 0.13856988246224 15.999 > 33 34 O 0.50000000000000 0.86143011753776 0.50000000000000 15.999 > 34 35 O 0.50000000000000 0.50000000000000 0.86143011753776 15.999 > 35 36 O 0.00379236625672 0.65662266421112 0.71003026442320 15.999 > 36 37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 37 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 38 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 39 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 40 41 K 0.15293111300992 0.15293111300992 0.15293111300992 39.098 > 41 42 K 0.84706888699008 0.84706888699008 0.15293111300992 39.098 > 42 43 K 0.15293111300992 0.84706888699008 0.84706888699008 39.098 > 43 44 K 0.84706888699008 0.15293111300992 0.84706888699008 39.098 > 44 45 K 0.34706888699008 0.34706888699008 0.34706888699008 39.098 > 45 46 K 0.65293111300992 0.65293111300992 0.34706888699008 39.098 > 46 47 K 0.34706888699008 0.65293111300992 0.65293111300992 39.098 > 47 48 K 0.65293111300992 0.34706888699008 0.65293111300992 39.098 > 48 49 Sb 0.34262349870929 0.50000000000000 0.00000000000000 121.760 > 49 50 Sb 0.00000000000000 0.34262349870929 0.50000000000000 121.760 > 50 51 Sb 0.50000000000000 0.00000000000000 0.34262349870929 121.760 > 51 52 Sb 0.00000000000000 0.65737650129071 0.50000000000000 121.760 > 52 53 Sb 0.50000000000000 0.00000000000000 0.65737650129071 121.760 > 53 54 Sb 0.65737650129071 0.50000000000000 0.00000000000000 121.760 > 54 55 Sb 0.15737650129071 0.00000000000000 0.50000000000000 121.760 > 55 56 Sb 0.50000000000000 0.15737650129071 0.00000000000000 121.760 > 56 57 Sb 0.00000000000000 0.50000000000000 0.15737650129071 121.760 > 57 58 Sb 0.50000000000000 0.84262349870929 0.00000000000000 121.760 > 58 59 Sb 0.00000000000000 0.50000000000000 0.84262349870929 121.760 > 59 60 Sb 0.84262349870929 0.00000000000000 0.50000000000000 121.760 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4690670 0.0000000 0.0000000 0.0000000 3.4690670 0.0000000 0.0000000 0.0000000 3.4690670 -------------------------- Born effective charges -------------------------- 1 O -2.9594770 0.0340056 -0.6012607 0.0455772 -1.3128601 -0.0214807 -0.6633599 0.0033912 -1.7921565 2 O -2.9594770 -0.0340056 0.6012607 -0.0455772 -1.3128601 -0.0214807 0.6633599 0.0033912 -1.7921565 3 O -2.9594770 -0.0340056 -0.6012607 -0.0455772 -1.3128601 0.0214807 -0.6633599 -0.0033912 -1.7921565 4 O -1.3128601 -0.0214807 -0.0455772 0.0033912 -1.7921565 0.6633599 -0.0340056 0.6012607 -2.9594770 5 O -1.7921565 -0.6633599 -0.0033912 -0.6012607 -2.9594770 -0.0340056 0.0214807 -0.0455772 -1.3128601 6 O -1.7921565 0.6633599 0.0033912 0.6012607 -2.9594770 -0.0340056 -0.0214807 -0.0455772 -1.3128601 7 O -1.3128601 -0.0214807 0.0455772 0.0033912 -1.7921565 -0.6633599 0.0340056 -0.6012607 -2.9594770 8 O -1.7921565 -0.6633599 0.0033912 -0.6012607 -2.9594770 0.0340056 -0.0214807 0.0455772 -1.3128601 9 O -1.3128601 0.0214807 -0.0455772 -0.0033912 -1.7921565 -0.6633599 -0.0340056 -0.6012607 -2.9594770 10 O -1.3128601 0.0214807 0.0455772 -0.0033912 -1.7921565 0.6633599 0.0340056 0.6012607 -2.9594770 11 O -1.7921565 0.6633599 -0.0033912 0.6012607 -2.9594770 0.0340056 0.0214807 0.0455772 -1.3128601 12 O -2.9594770 0.0340056 0.6012607 0.0455772 -1.3128601 0.0214807 0.6633599 -0.0033912 -1.7921565 13 O -2.9594770 0.0340056 -0.6012607 0.0455772 -1.3128601 -0.0214807 -0.6633599 0.0033912 -1.7921565 14 O -2.9594770 -0.0340056 0.6012607 -0.0455772 -1.3128601 -0.0214807 0.6633599 0.0033912 -1.7921565 15 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 16 O -2.9594770 -0.0340056 -0.6012607 -0.0455772 -1.3128601 0.0214807 -0.6633599 -0.0033912 -1.7921565 17 O -1.7921565 -0.6633599 -0.0033912 -0.6012607 -2.9594770 -0.0340056 0.0214807 -0.0455772 -1.3128601 18 O -1.7921565 0.6633599 0.0033912 0.6012607 -2.9594770 -0.0340056 -0.0214807 -0.0455772 -1.3128601 19 O -1.3128601 -0.0214807 0.0455772 0.0033912 -1.7921565 -0.6633599 0.0340056 -0.6012607 -2.9594770 20 O -1.7921565 -0.6633599 0.0033912 -0.6012607 -2.9594770 0.0340056 -0.0214807 0.0455772 -1.3128601 21 O -1.3128601 0.0214807 -0.0455772 -0.0033912 -1.7921565 -0.6633599 -0.0340056 -0.6012607 -2.9594770 22 O -1.3128601 0.0214807 0.0455772 -0.0033912 -1.7921565 0.6633599 0.0340056 0.6012607 -2.9594770 23 O -1.7921565 0.6633599 -0.0033912 0.6012607 -2.9594770 0.0340056 0.0214807 0.0455772 -1.3128601 24 O -2.9594770 0.0340056 0.6012607 0.0455772 -1.3128601 0.0214807 0.6633599 -0.0033912 -1.7921565 25 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 26 O -1.4854758 0.0000000 -0.0532239 0.0000000 -1.5261541 -0.0000000 -0.0399272 0.0000000 -2.2732154 27 O -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 28 O -1.4854758 0.0000000 0.0532239 0.0000000 -1.5261541 -0.0000000 0.0399272 0.0000000 -2.2732154 29 O -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 30 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 31 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 32 O -1.4854758 0.0000000 -0.0532239 0.0000000 -1.5261541 -0.0000000 -0.0399272 0.0000000 -2.2732154 33 O -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 34 O -1.4854758 0.0000000 0.0532239 0.0000000 -1.5261541 -0.0000000 0.0399272 0.0000000 -2.2732154 35 O -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 36 O -1.3128601 -0.0214807 -0.0455772 0.0033912 -1.7921565 0.6633599 -0.0340056 0.6012607 -2.9594770 37 K 1.2136719 -0.1806282 -0.2887150 -0.2887150 1.2136719 -0.1806282 -0.1806282 -0.2887150 1.2136719 38 K 1.2136719 -0.1806282 0.2887150 -0.2887150 1.2136719 0.1806282 0.1806282 0.2887150 1.2136719 39 K 1.2136719 0.1806282 0.2887150 0.2887150 1.2136719 -0.1806282 0.1806282 -0.2887150 1.2136719 40 K 1.2136719 0.1806282 -0.2887150 0.2887150 1.2136719 0.1806282 -0.1806282 0.2887150 1.2136719 41 K 1.2499972 -0.1554291 -0.2315687 -0.2315687 1.2499972 -0.1554291 -0.1554291 -0.2315687 1.2499972 42 K 1.2499972 -0.1554291 0.2315687 -0.2315687 1.2499972 0.1554291 0.1554291 0.2315687 1.2499972 43 K 1.2499972 0.1554291 0.2315687 0.2315687 1.2499972 -0.1554291 0.1554291 -0.2315687 1.2499972 44 K 1.2499972 0.1554291 -0.2315687 0.2315687 1.2499972 0.1554291 -0.1554291 0.2315687 1.2499972 45 K 1.2499972 -0.1554291 -0.2315687 -0.2315687 1.2499972 -0.1554291 -0.1554291 -0.2315687 1.2499972 46 K 1.2499972 -0.1554291 0.2315687 -0.2315687 1.2499972 0.1554291 0.1554291 0.2315687 1.2499972 47 K 1.2499972 0.1554291 0.2315687 0.2315687 1.2499972 -0.1554291 0.1554291 -0.2315687 1.2499972 48 K 1.2499972 0.1554291 -0.2315687 0.2315687 1.2499972 0.1554291 -0.1554291 0.2315687 1.2499972 49 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 50 Sb 3.2925485 0.0000000 -0.0422370 0.0000000 5.2513650 -0.0000000 -0.0567557 0.0000000 5.1562527 51 Sb 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 52 Sb 3.2925485 0.0000000 0.0422370 0.0000000 5.2513650 -0.0000000 0.0567557 0.0000000 5.1562527 53 Sb 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 54 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 55 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 56 Sb 3.2925485 0.0000000 -0.0422370 0.0000000 5.2513650 -0.0000000 -0.0567557 0.0000000 5.1562527 57 Sb 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 58 Sb 3.2925485 0.0000000 0.0422370 0.0000000 5.2513650 -0.0000000 0.0567557 0.0000000 5.1562527 59 Sb 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 60 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 ---------------------------------------------------------------------------- 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] [ 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[ 15, 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:45:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:45:39]------------------------- 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: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.662345910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.662345910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.662345910000001 Atomic positions (fractional): 1 O 0.78996973557680 0.50379236625672 0.15662266421112 15.999 2 O 0.78996973557680 0.49620763374328 0.84337733578888 15.999 3 O 0.21003026442320 0.50379236625672 0.84337733578888 15.999 4 O 0.49620763374328 0.84337733578888 0.78996973557680 15.999 5 O 0.84337733578888 0.21003026442320 0.50379236625672 15.999 6 O 0.84337733578888 0.78996973557680 0.49620763374328 15.999 7 O 0.50379236625672 0.15662266421112 0.78996973557680 15.999 8 O 0.15662266421112 0.78996973557680 0.50379236625672 15.999 9 O 0.50379236625672 0.84337733578888 0.21003026442320 15.999 10 O 0.49620763374328 0.15662266421112 0.21003026442320 15.999 11 O 0.15662266421112 0.21003026442320 0.49620763374328 15.999 12 O 0.21003026442320 0.49620763374328 0.15662266421112 15.999 13 O 0.71003026442320 0.99620763374328 0.34337733578888 15.999 14 O 0.71003026442320 0.00379236625672 0.65662266421112 15.999 15 O 0.86143011753776 0.50000000000000 0.50000000000000 15.999 16 O 0.28996973557680 0.99620763374328 0.65662266421112 15.999 17 O 0.65662266421112 0.28996973557680 0.99620763374328 15.999 18 O 0.65662266421112 0.71003026442320 0.00379236625672 15.999 19 O 0.99620763374328 0.34337733578888 0.71003026442320 15.999 20 O 0.34337733578888 0.71003026442320 0.99620763374328 15.999 21 O 0.99620763374328 0.65662266421112 0.28996973557680 15.999 22 O 0.00379236625672 0.34337733578888 0.28996973557680 15.999 23 O 0.34337733578888 0.28996973557680 0.00379236625672 15.999 24 O 0.28996973557680 0.00379236625672 0.34337733578888 15.999 25 O 0.36143011753776 0.00000000000000 0.00000000000000 15.999 26 O 0.00000000000000 0.36143011753776 0.00000000000000 15.999 27 O 0.00000000000000 0.00000000000000 0.36143011753776 15.999 28 O 0.00000000000000 0.63856988246224 0.00000000000000 15.999 29 O 0.00000000000000 0.00000000000000 0.63856988246224 15.999 30 O 0.63856988246224 0.00000000000000 0.00000000000000 15.999 31 O 0.13856988246224 0.50000000000000 0.50000000000000 15.999 32 O 0.50000000000000 0.13856988246224 0.50000000000000 15.999 33 O 0.50000000000000 0.50000000000000 0.13856988246224 15.999 34 O 0.50000000000000 0.86143011753776 0.50000000000000 15.999 35 O 0.50000000000000 0.50000000000000 0.86143011753776 15.999 36 O 0.00379236625672 0.65662266421112 0.71003026442320 15.999 37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 41 K 0.15293111300992 0.15293111300992 0.15293111300992 39.098 42 K 0.84706888699008 0.84706888699008 0.15293111300992 39.098 43 K 0.15293111300992 0.84706888699008 0.84706888699008 39.098 44 K 0.84706888699008 0.15293111300992 0.84706888699008 39.098 45 K 0.34706888699008 0.34706888699008 0.34706888699008 39.098 46 K 0.65293111300992 0.65293111300992 0.34706888699008 39.098 47 K 0.34706888699008 0.65293111300992 0.65293111300992 39.098 48 K 0.65293111300992 0.34706888699008 0.65293111300992 39.098 49 Sb 0.34262349870929 0.50000000000000 0.00000000000000 121.760 50 Sb 0.00000000000000 0.34262349870929 0.50000000000000 121.760 51 Sb 0.50000000000000 0.00000000000000 0.34262349870929 121.760 52 Sb 0.00000000000000 0.65737650129071 0.50000000000000 121.760 53 Sb 0.50000000000000 0.00000000000000 0.65737650129071 121.760 54 Sb 0.65737650129071 0.50000000000000 0.00000000000000 121.760 55 Sb 0.15737650129071 0.00000000000000 0.50000000000000 121.760 56 Sb 0.50000000000000 0.15737650129071 0.00000000000000 121.760 57 Sb 0.00000000000000 0.50000000000000 0.15737650129071 121.760 58 Sb 0.50000000000000 0.84262349870929 0.00000000000000 121.760 59 Sb 0.00000000000000 0.50000000000000 0.84262349870929 121.760 60 Sb 0.84262349870929 0.00000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.662345910000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.662345910000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.662345910000001 Atomic positions (fractional): 1 O 0.78996973557680 0.50379236625672 0.15662266421112 15.999 > 1 2 O 0.78996973557680 0.49620763374328 0.84337733578888 15.999 > 2 3 O 0.21003026442320 0.50379236625672 0.84337733578888 15.999 > 3 4 O 0.49620763374328 0.84337733578888 0.78996973557680 15.999 > 4 5 O 0.84337733578888 0.21003026442320 0.50379236625672 15.999 > 5 6 O 0.84337733578888 0.78996973557680 0.49620763374328 15.999 > 6 7 O 0.50379236625672 0.15662266421112 0.78996973557680 15.999 > 7 8 O 0.15662266421112 0.78996973557680 0.50379236625672 15.999 > 8 9 O 0.50379236625672 0.84337733578888 0.21003026442320 15.999 > 9 10 O 0.49620763374328 0.15662266421112 0.21003026442320 15.999 > 10 11 O 0.15662266421112 0.21003026442320 0.49620763374328 15.999 > 11 12 O 0.21003026442320 0.49620763374328 0.15662266421112 15.999 > 12 13 O 0.71003026442320 0.99620763374328 0.34337733578888 15.999 > 13 14 O 0.71003026442320 0.00379236625672 0.65662266421112 15.999 > 14 15 O 0.86143011753776 0.50000000000000 0.50000000000000 15.999 > 15 16 O 0.28996973557680 0.99620763374328 0.65662266421112 15.999 > 16 17 O 0.65662266421112 0.28996973557680 0.99620763374328 15.999 > 17 18 O 0.65662266421112 0.71003026442320 0.00379236625672 15.999 > 18 19 O 0.99620763374328 0.34337733578888 0.71003026442320 15.999 > 19 20 O 0.34337733578888 0.71003026442320 0.99620763374328 15.999 > 20 21 O 0.99620763374328 0.65662266421112 0.28996973557680 15.999 > 21 22 O 0.00379236625672 0.34337733578888 0.28996973557680 15.999 > 22 23 O 0.34337733578888 0.28996973557680 0.00379236625672 15.999 > 23 24 O 0.28996973557680 0.00379236625672 0.34337733578888 15.999 > 24 25 O 0.36143011753776 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.36143011753776 0.00000000000000 15.999 > 26 27 O 0.00000000000000 0.00000000000000 0.36143011753776 15.999 > 27 28 O 0.00000000000000 0.63856988246224 0.00000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.63856988246224 15.999 > 29 30 O 0.63856988246224 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.13856988246224 0.50000000000000 0.50000000000000 15.999 > 31 32 O 0.50000000000000 0.13856988246224 0.50000000000000 15.999 > 32 33 O 0.50000000000000 0.50000000000000 0.13856988246224 15.999 > 33 34 O 0.50000000000000 0.86143011753776 0.50000000000000 15.999 > 34 35 O 0.50000000000000 0.50000000000000 0.86143011753776 15.999 > 35 36 O 0.00379236625672 0.65662266421112 0.71003026442320 15.999 > 36 37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 37 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 38 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 39 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 40 41 K 0.15293111300992 0.15293111300992 0.15293111300992 39.098 > 41 42 K 0.84706888699008 0.84706888699008 0.15293111300992 39.098 > 42 43 K 0.15293111300992 0.84706888699008 0.84706888699008 39.098 > 43 44 K 0.84706888699008 0.15293111300992 0.84706888699008 39.098 > 44 45 K 0.34706888699008 0.34706888699008 0.34706888699008 39.098 > 45 46 K 0.65293111300992 0.65293111300992 0.34706888699008 39.098 > 46 47 K 0.34706888699008 0.65293111300992 0.65293111300992 39.098 > 47 48 K 0.65293111300992 0.34706888699008 0.65293111300992 39.098 > 48 49 Sb 0.34262349870929 0.50000000000000 0.00000000000000 121.760 > 49 50 Sb 0.00000000000000 0.34262349870929 0.50000000000000 121.760 > 50 51 Sb 0.50000000000000 0.00000000000000 0.34262349870929 121.760 > 51 52 Sb 0.00000000000000 0.65737650129071 0.50000000000000 121.760 > 52 53 Sb 0.50000000000000 0.00000000000000 0.65737650129071 121.760 > 53 54 Sb 0.65737650129071 0.50000000000000 0.00000000000000 121.760 > 54 55 Sb 0.15737650129071 0.00000000000000 0.50000000000000 121.760 > 55 56 Sb 0.50000000000000 0.15737650129071 0.00000000000000 121.760 > 56 57 Sb 0.00000000000000 0.50000000000000 0.15737650129071 121.760 > 57 58 Sb 0.50000000000000 0.84262349870929 0.00000000000000 121.760 > 58 59 Sb 0.00000000000000 0.50000000000000 0.84262349870929 121.760 > 59 60 Sb 0.84262349870929 0.00000000000000 0.50000000000000 121.760 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4690670 0.0000000 0.0000000 0.0000000 3.4690670 0.0000000 0.0000000 0.0000000 3.4690670 -------------------------- Born effective charges -------------------------- 1 O -2.9594770 0.0340056 -0.6012607 0.0455772 -1.3128601 -0.0214807 -0.6633599 0.0033912 -1.7921565 2 O -2.9594770 -0.0340056 0.6012607 -0.0455772 -1.3128601 -0.0214807 0.6633599 0.0033912 -1.7921565 3 O -2.9594770 -0.0340056 -0.6012607 -0.0455772 -1.3128601 0.0214807 -0.6633599 -0.0033912 -1.7921565 4 O -1.3128601 -0.0214807 -0.0455772 0.0033912 -1.7921565 0.6633599 -0.0340056 0.6012607 -2.9594770 5 O -1.7921565 -0.6633599 -0.0033912 -0.6012607 -2.9594770 -0.0340056 0.0214807 -0.0455772 -1.3128601 6 O -1.7921565 0.6633599 0.0033912 0.6012607 -2.9594770 -0.0340056 -0.0214807 -0.0455772 -1.3128601 7 O -1.3128601 -0.0214807 0.0455772 0.0033912 -1.7921565 -0.6633599 0.0340056 -0.6012607 -2.9594770 8 O -1.7921565 -0.6633599 0.0033912 -0.6012607 -2.9594770 0.0340056 -0.0214807 0.0455772 -1.3128601 9 O -1.3128601 0.0214807 -0.0455772 -0.0033912 -1.7921565 -0.6633599 -0.0340056 -0.6012607 -2.9594770 10 O -1.3128601 0.0214807 0.0455772 -0.0033912 -1.7921565 0.6633599 0.0340056 0.6012607 -2.9594770 11 O -1.7921565 0.6633599 -0.0033912 0.6012607 -2.9594770 0.0340056 0.0214807 0.0455772 -1.3128601 12 O -2.9594770 0.0340056 0.6012607 0.0455772 -1.3128601 0.0214807 0.6633599 -0.0033912 -1.7921565 13 O -2.9594770 0.0340056 -0.6012607 0.0455772 -1.3128601 -0.0214807 -0.6633599 0.0033912 -1.7921565 14 O -2.9594770 -0.0340056 0.6012607 -0.0455772 -1.3128601 -0.0214807 0.6633599 0.0033912 -1.7921565 15 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 16 O -2.9594770 -0.0340056 -0.6012607 -0.0455772 -1.3128601 0.0214807 -0.6633599 -0.0033912 -1.7921565 17 O -1.7921565 -0.6633599 -0.0033912 -0.6012607 -2.9594770 -0.0340056 0.0214807 -0.0455772 -1.3128601 18 O -1.7921565 0.6633599 0.0033912 0.6012607 -2.9594770 -0.0340056 -0.0214807 -0.0455772 -1.3128601 19 O -1.3128601 -0.0214807 0.0455772 0.0033912 -1.7921565 -0.6633599 0.0340056 -0.6012607 -2.9594770 20 O -1.7921565 -0.6633599 0.0033912 -0.6012607 -2.9594770 0.0340056 -0.0214807 0.0455772 -1.3128601 21 O -1.3128601 0.0214807 -0.0455772 -0.0033912 -1.7921565 -0.6633599 -0.0340056 -0.6012607 -2.9594770 22 O -1.3128601 0.0214807 0.0455772 -0.0033912 -1.7921565 0.6633599 0.0340056 0.6012607 -2.9594770 23 O -1.7921565 0.6633599 -0.0033912 0.6012607 -2.9594770 0.0340056 0.0214807 0.0455772 -1.3128601 24 O -2.9594770 0.0340056 0.6012607 0.0455772 -1.3128601 0.0214807 0.6633599 -0.0033912 -1.7921565 25 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 26 O -1.4854758 0.0000000 -0.0532239 0.0000000 -1.5261541 -0.0000000 -0.0399272 0.0000000 -2.2732154 27 O -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 28 O -1.4854758 0.0000000 0.0532239 0.0000000 -1.5261541 -0.0000000 0.0399272 0.0000000 -2.2732154 29 O -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 30 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 31 O -1.5261541 0.0000000 0.0000000 0.0000000 -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 32 O -1.4854758 0.0000000 -0.0532239 0.0000000 -1.5261541 -0.0000000 -0.0399272 0.0000000 -2.2732154 33 O -2.2732154 -0.0399272 0.0000000 -0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 34 O -1.4854758 0.0000000 0.0532239 0.0000000 -1.5261541 -0.0000000 0.0399272 0.0000000 -2.2732154 35 O -2.2732154 0.0399272 0.0000000 0.0532239 -1.4854758 -0.0000000 0.0000000 0.0000000 -1.5261541 36 O -1.3128601 -0.0214807 -0.0455772 0.0033912 -1.7921565 0.6633599 -0.0340056 0.6012607 -2.9594770 37 K 1.2136719 -0.1806282 -0.2887150 -0.2887150 1.2136719 -0.1806282 -0.1806282 -0.2887150 1.2136719 38 K 1.2136719 -0.1806282 0.2887150 -0.2887150 1.2136719 0.1806282 0.1806282 0.2887150 1.2136719 39 K 1.2136719 0.1806282 0.2887150 0.2887150 1.2136719 -0.1806282 0.1806282 -0.2887150 1.2136719 40 K 1.2136719 0.1806282 -0.2887150 0.2887150 1.2136719 0.1806282 -0.1806282 0.2887150 1.2136719 41 K 1.2499972 -0.1554291 -0.2315687 -0.2315687 1.2499972 -0.1554291 -0.1554291 -0.2315687 1.2499972 42 K 1.2499972 -0.1554291 0.2315687 -0.2315687 1.2499972 0.1554291 0.1554291 0.2315687 1.2499972 43 K 1.2499972 0.1554291 0.2315687 0.2315687 1.2499972 -0.1554291 0.1554291 -0.2315687 1.2499972 44 K 1.2499972 0.1554291 -0.2315687 0.2315687 1.2499972 0.1554291 -0.1554291 0.2315687 1.2499972 45 K 1.2499972 -0.1554291 -0.2315687 -0.2315687 1.2499972 -0.1554291 -0.1554291 -0.2315687 1.2499972 46 K 1.2499972 -0.1554291 0.2315687 -0.2315687 1.2499972 0.1554291 0.1554291 0.2315687 1.2499972 47 K 1.2499972 0.1554291 0.2315687 0.2315687 1.2499972 -0.1554291 0.1554291 -0.2315687 1.2499972 48 K 1.2499972 0.1554291 -0.2315687 0.2315687 1.2499972 0.1554291 -0.1554291 0.2315687 1.2499972 49 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 50 Sb 3.2925485 0.0000000 -0.0422370 0.0000000 5.2513650 -0.0000000 -0.0567557 0.0000000 5.1562527 51 Sb 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 52 Sb 3.2925485 0.0000000 0.0422370 0.0000000 5.2513650 -0.0000000 0.0567557 0.0000000 5.1562527 53 Sb 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 54 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 55 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 56 Sb 3.2925485 0.0000000 -0.0422370 0.0000000 5.2513650 -0.0000000 -0.0567557 0.0000000 5.1562527 57 Sb 5.1562527 -0.0567557 0.0000000 -0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 58 Sb 3.2925485 0.0000000 0.0422370 0.0000000 5.2513650 -0.0000000 0.0567557 0.0000000 5.1562527 59 Sb 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 -0.0000000 0.0000000 0.0000000 5.2513650 60 Sb 5.2513650 0.0000000 0.0000000 0.0000000 5.1562527 0.0567557 0.0000000 0.0422370 3.2925485 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 305, Lambda: 0.08 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 6.896 ( 0.000 0.000 0.000) 0.000 6.980 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.760 ( 0.000 0.000 0.000) 0.000 7.760 ( 0.000 0.000 0.000) 0.000 8.083 ( 0.000 0.000 0.000) 0.000 8.083 ( 0.000 0.000 0.000) 0.000 8.671 ( 0.000 0.000 0.000) 0.000 8.671 ( 0.000 0.000 0.000) 0.000 8.671 ( 0.000 0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 8.798 ( 0.000 0.000 0.000) 0.000 8.798 ( 0.000 0.000 0.000) 0.000 8.989 ( 0.000 0.000 0.000) 0.000 8.989 ( 0.000 0.000 0.000) 0.000 8.989 ( 0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 10.071 ( 0.000 0.000 0.000) 0.000 10.071 ( 0.000 0.000 0.000) 0.000 10.141 ( 0.000 0.000 0.000) 0.000 10.141 ( 0.000 0.000 0.000) 0.000 10.141 ( 0.000 0.000 0.000) 0.000 10.186 ( 0.000 0.000 0.000) 0.000 10.186 ( 0.000 0.000 0.000) 0.000 10.186 ( 0.000 0.000 0.000) 0.000 10.465 ( 0.000 0.000 0.000) 0.000 10.465 ( 0.000 0.000 0.000) 0.000 10.465 ( 0.000 0.000 0.000) 0.000 10.511 ( 0.000 0.000 0.000) 0.000 10.511 ( 0.000 0.000 0.000) 0.000 10.511 ( 0.000 0.000 0.000) 0.000 10.969 ( 0.000 0.000 0.000) 0.000 12.106 ( 0.000 0.000 0.000) 0.000 12.106 ( 0.000 0.000 0.000) 0.000 12.106 ( 0.000 0.000 0.000) 0.000 12.429 ( 0.000 0.000 0.000) 0.000 12.429 ( 0.000 0.000 0.000) 0.000 12.429 ( 0.000 0.000 0.000) 0.000 12.785 ( 0.000 0.000 0.000) 0.000 12.785 ( 0.000 0.000 0.000) 0.000 12.785 ( 0.000 0.000 0.000) 0.000 12.894 ( 0.000 0.000 0.000) 0.000 12.894 ( 0.000 0.000 0.000) 0.000 12.894 ( 0.000 0.000 0.000) 0.000 13.017 ( 0.000 0.000 0.000) 0.000 13.276 ( 0.000 0.000 0.000) 0.000 13.276 ( 0.000 0.000 0.000) 0.000 13.507 ( 0.000 0.000 0.000) 0.000 13.507 ( 0.000 0.000 0.000) 0.000 13.507 ( 0.000 0.000 0.000) 0.000 13.517 ( 0.000 0.000 0.000) 0.000 13.517 ( 0.000 0.000 0.000) 0.000 13.517 ( 0.000 0.000 0.000) 0.000 13.853 ( 0.000 0.000 0.000) 0.000 13.853 ( 0.000 0.000 0.000) 0.000 14.584 ( 0.000 0.000 0.000) 0.000 15.190 ( 0.000 0.000 0.000) 0.000 15.190 ( 0.000 0.000 0.000) 0.000 15.190 ( 0.000 0.000 0.000) 0.000 15.374 ( 0.000 0.000 0.000) 0.000 15.374 ( 0.000 0.000 0.000) 0.000 15.374 ( 0.000 0.000 0.000) 0.000 15.740 ( 0.000 0.000 0.000) 0.000 15.740 ( 0.000 0.000 0.000) 0.000 15.740 ( 0.000 0.000 0.000) 0.000 15.819 ( 0.000 0.000 0.000) 0.000 15.819 ( 0.000 0.000 0.000) 0.000 15.819 ( 0.000 0.000 0.000) 0.000 16.161 ( 0.000 0.000 0.000) 0.000 16.161 ( 0.000 0.000 0.000) 0.000 16.161 ( 0.000 0.000 0.000) 0.000 16.188 ( 0.000 0.000 0.000) 0.000 16.792 ( 0.000 0.000 0.000) 0.000 16.792 ( 0.000 0.000 0.000) 0.000 16.792 ( 0.000 0.000 0.000) 0.000 17.214 ( 0.000 0.000 0.000) 0.000 17.214 ( 0.000 0.000 0.000) 0.000 17.225 ( 0.000 0.000 0.000) 0.000 17.225 ( 0.000 0.000 0.000) 0.000 17.416 ( 0.000 0.000 0.000) 0.000 17.957 ( 0.000 0.000 0.000) 0.000 18.071 ( 0.000 0.000 0.000) 0.000 18.071 ( 0.000 0.000 0.000) 0.000 18.071 ( 0.000 0.000 0.000) 0.000 18.215 ( 0.000 0.000 0.000) 0.000 18.215 ( 0.000 0.000 0.000) 0.000 18.215 ( 0.000 0.000 0.000) 0.000 19.187 ( 0.000 0.000 0.000) 0.000 19.187 ( 0.000 0.000 0.000) 0.000 19.187 ( 0.000 0.000 0.000) 0.000 19.221 ( 0.000 0.000 0.000) 0.000 19.221 ( 0.000 0.000 0.000) 0.000 19.221 ( 0.000 0.000 0.000) 0.000 20.707 ( 0.000 0.000 0.000) 0.000 20.707 ( 0.000 0.000 0.000) 0.000 21.281 ( 0.000 0.000 0.000) 0.000 21.281 ( 0.000 0.000 0.000) 0.000 21.281 ( 0.000 0.000 0.000) 0.000 21.388 ( 0.000 0.000 0.000) 0.000 21.388 ( 0.000 0.000 0.000) 0.000 21.388 ( 0.000 0.000 0.000) 0.000 21.833 ( 0.000 0.000 0.000) 0.000 21.833 ( 0.000 0.000 0.000) 0.000 22.225 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 22.435 0.000 0.000) 22.435 0.611 ( 29.406 0.000 0.000) 29.406 0.963 ( -5.445 0.000 0.000) 5.445 1.041 ( 4.173 0.000 0.000) 4.173 1.072 ( 4.039 0.000 0.000) 4.039 1.207 ( -4.762 0.000 0.000) 4.762 1.220 ( 49.701 0.000 0.000) 49.701 2.093 ( -2.466 0.000 0.000) 2.466 2.114 ( 0.302 0.000 0.000) 0.302 2.139 ( -9.470 0.000 0.000) 9.470 2.154 ( -7.830 0.000 0.000) 7.830 2.273 ( 8.406 0.000 0.000) 8.406 2.478 ( 20.350 0.000 0.000) 20.350 2.885 ( -9.272 0.000 0.000) 9.272 2.958 ( -13.661 0.000 0.000) 13.661 3.058 ( -8.996 0.000 0.000) 8.996 3.208 ( -4.971 0.000 0.000) 4.971 3.223 ( -5.378 0.000 0.000) 5.378 3.253 ( 1.666 0.000 0.000) 1.666 3.280 ( 2.213 0.000 0.000) 2.213 3.445 ( -2.011 0.000 0.000) 2.011 3.470 ( 0.016 0.000 0.000) 0.016 3.498 ( 3.530 0.000 0.000) 3.530 3.508 ( -2.326 0.000 0.000) 2.326 3.533 ( 0.144 0.000 0.000) 0.144 3.553 ( 1.453 0.000 0.000) 1.453 3.605 ( 3.440 0.000 0.000) 3.440 3.638 ( -1.293 0.000 0.000) 1.293 3.692 ( 0.841 0.000 0.000) 0.841 3.723 ( -1.919 0.000 0.000) 1.919 3.789 ( -3.569 0.000 0.000) 3.569 3.828 ( 3.776 0.000 0.000) 3.776 3.929 ( 4.611 0.000 0.000) 4.611 3.940 ( 7.994 0.000 0.000) 7.994 4.113 ( -5.775 0.000 0.000) 5.775 4.144 ( -4.535 0.000 0.000) 4.535 4.150 ( -2.094 0.000 0.000) 2.094 4.190 ( -5.720 0.000 0.000) 5.720 4.283 ( -3.734 0.000 0.000) 3.734 4.395 ( -3.305 0.000 0.000) 3.305 4.507 ( 4.738 0.000 0.000) 4.738 4.514 ( 6.711 0.000 0.000) 6.711 4.517 ( 4.702 0.000 0.000) 4.702 4.544 ( 2.802 0.000 0.000) 2.802 4.583 ( 6.441 0.000 0.000) 6.441 4.641 ( 11.531 0.000 0.000) 11.531 4.987 ( -4.270 0.000 0.000) 4.270 4.994 ( -0.245 0.000 0.000) 0.245 5.059 ( 3.971 0.000 0.000) 3.971 5.467 ( -12.896 0.000 0.000) 12.896 5.518 ( -8.810 0.000 0.000) 8.810 5.598 ( -1.892 0.000 0.000) 1.892 5.681 ( -3.358 0.000 0.000) 3.358 5.739 ( -1.427 0.000 0.000) 1.427 5.747 ( 4.703 0.000 0.000) 4.703 5.818 ( 1.118 0.000 0.000) 1.118 5.830 ( 0.368 0.000 0.000) 0.368 5.844 ( -3.425 0.000 0.000) 3.425 5.866 ( 1.418 0.000 0.000) 1.418 6.068 ( 1.739 0.000 0.000) 1.739 6.164 ( -13.332 0.000 0.000) 13.332 6.179 ( 8.911 0.000 0.000) 8.911 6.207 ( 17.652 0.000 0.000) 17.652 6.454 ( -5.836 0.000 0.000) 5.836 6.517 ( -0.987 0.000 0.000) 0.987 6.549 ( 2.555 0.000 0.000) 2.555 6.817 ( -3.444 0.000 0.000) 3.444 6.843 ( -0.167 0.000 0.000) 0.167 6.894 ( 3.140 0.000 0.000) 3.140 6.988 ( 8.262 0.000 0.000) 8.262 7.032 ( 2.240 0.000 0.000) 2.240 7.136 ( -3.542 0.000 0.000) 3.542 7.163 ( -1.497 0.000 0.000) 1.497 7.172 ( -1.205 0.000 0.000) 1.205 7.640 ( -9.972 0.000 0.000) 9.972 7.777 ( 1.852 0.000 0.000) 1.852 7.884 ( -15.423 0.000 0.000) 15.423 8.145 ( 5.664 0.000 0.000) 5.664 8.429 ( -20.953 0.000 0.000) 20.953 8.622 ( -4.682 0.000 0.000) 4.682 8.655 ( -1.095 0.000 0.000) 1.095 8.664 ( -0.611 0.000 0.000) 0.611 8.723 ( -0.362 0.000 0.000) 0.362 8.729 ( -0.021 0.000 0.000) 0.021 8.782 ( -0.425 0.000 0.000) 0.425 8.877 ( -6.913 0.000 0.000) 6.913 8.945 ( 13.583 0.000 0.000) 13.583 8.979 ( 0.446 0.000 0.000) 0.446 9.008 ( 0.118 0.000 0.000) 0.118 9.046 ( 5.308 0.000 0.000) 5.308 9.106 ( 7.476 0.000 0.000) 7.476 9.246 ( 11.655 0.000 0.000) 11.655 9.271 ( 2.813 0.000 0.000) 2.813 9.911 ( -16.712 0.000 0.000) 16.712 9.932 ( -11.173 0.000 0.000) 11.173 9.955 ( -13.562 0.000 0.000) 13.562 10.096 ( 3.642 0.000 0.000) 3.642 10.155 ( -0.368 0.000 0.000) 0.368 10.179 ( -0.658 0.000 0.000) 0.658 10.415 ( -3.437 0.000 0.000) 3.437 10.429 ( 18.787 0.000 0.000) 18.787 10.462 ( 1.086 0.000 0.000) 1.086 10.514 ( 0.169 0.000 0.000) 0.169 10.613 ( 7.593 0.000 0.000) 7.593 10.658 ( 10.818 0.000 0.000) 10.818 10.670 ( 9.418 0.000 0.000) 9.418 10.944 ( -2.318 0.000 0.000) 2.318 11.375 ( -5.745 0.000 0.000) 5.745 12.133 ( 2.655 0.000 0.000) 2.655 12.165 ( 5.376 0.000 0.000) 5.376 12.322 ( 0.661 0.000 0.000) 0.661 12.400 ( -2.799 0.000 0.000) 2.799 12.415 ( -1.294 0.000 0.000) 1.294 12.431 ( -0.034 0.000 0.000) 0.034 12.783 ( 0.055 0.000 0.000) 0.055 12.785 ( 0.009 0.000 0.000) 0.009 12.794 ( 0.925 0.000 0.000) 0.925 12.876 ( -1.612 0.000 0.000) 1.612 12.881 ( -1.393 0.000 0.000) 1.393 12.883 ( -1.018 0.000 0.000) 1.018 13.041 ( 2.033 0.000 0.000) 2.033 13.224 ( -3.807 0.000 0.000) 3.807 13.310 ( 3.051 0.000 0.000) 3.051 13.503 ( -0.271 0.000 0.000) 0.271 13.506 ( -0.332 0.000 0.000) 0.332 13.519 ( 0.445 0.000 0.000) 0.445 13.525 ( 0.552 0.000 0.000) 0.552 13.566 ( -5.248 0.000 0.000) 5.248 13.574 ( 5.266 0.000 0.000) 5.266 13.837 ( -1.589 0.000 0.000) 1.589 13.963 ( 8.171 0.000 0.000) 8.171 14.508 ( -6.693 0.000 0.000) 6.693 15.155 ( -2.586 0.000 0.000) 2.586 15.166 ( -2.036 0.000 0.000) 2.036 15.214 ( 1.523 0.000 0.000) 1.523 15.293 ( -5.433 0.000 0.000) 5.433 15.309 ( -4.744 0.000 0.000) 4.744 15.358 ( -1.536 0.000 0.000) 1.536 15.775 ( 3.246 0.000 0.000) 3.246 15.790 ( 3.908 0.000 0.000) 3.908 15.792 ( 4.513 0.000 0.000) 4.513 15.901 ( 5.540 0.000 0.000) 5.540 15.907 ( 4.926 0.000 0.000) 4.926 16.053 ( -1.911 0.000 0.000) 1.911 16.179 ( 2.531 0.000 0.000) 2.531 16.212 ( 5.593 0.000 0.000) 5.593 16.280 ( 8.685 0.000 0.000) 8.685 16.734 ( -5.381 0.000 0.000) 5.381 16.757 ( -3.429 0.000 0.000) 3.429 16.799 ( 0.665 0.000 0.000) 0.665 16.848 ( -0.222 0.000 0.000) 0.222 17.126 ( -8.876 0.000 0.000) 8.876 17.218 ( 0.253 0.000 0.000) 0.253 17.225 ( 0.017 0.000 0.000) 0.017 17.244 ( 1.810 0.000 0.000) 1.810 17.391 ( -2.042 0.000 0.000) 2.042 17.957 ( 0.075 0.000 0.000) 0.075 18.033 ( -2.933 0.000 0.000) 2.933 18.078 ( 0.665 0.000 0.000) 0.665 18.113 ( 3.056 0.000 0.000) 3.056 18.222 ( 1.613 0.000 0.000) 1.613 18.262 ( 4.431 0.000 0.000) 4.431 19.060 ( -10.679 0.000 0.000) 10.679 19.065 ( -10.748 0.000 0.000) 10.748 19.189 ( 0.233 0.000 0.000) 0.233 19.215 ( -0.461 0.000 0.000) 0.461 19.223 ( 0.093 0.000 0.000) 0.093 19.227 ( 0.074 0.000 0.000) 0.074 20.554 ( -1.503 0.000 0.000) 1.503 20.646 ( -4.777 0.000 0.000) 4.777 20.793 ( 7.527 0.000 0.000) 7.527 21.286 ( 0.536 0.000 0.000) 0.536 21.329 ( 3.782 0.000 0.000) 3.782 21.375 ( -0.975 0.000 0.000) 0.975 21.377 ( -8.277 0.000 0.000) 8.277 21.420 ( 2.361 0.000 0.000) 2.361 21.466 ( 6.479 0.000 0.000) 6.479 21.811 ( -2.233 0.000 0.000) 2.233 21.913 ( 5.951 0.000 0.000) 5.951 22.201 ( -2.252 0.000 0.000) 2.252 ======================= Grid point 2 (3/11) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 1.989 0.000 0.000) 1.989 0.837 ( -4.764 0.000 0.000) 4.764 1.066 ( 0.171 0.000 0.000) 0.171 1.108 ( -3.914 0.000 0.000) 3.914 1.222 ( 28.465 0.000 0.000) 28.465 1.363 ( 22.992 0.000 0.000) 22.992 1.785 ( -23.081 0.000 0.000) 23.081 1.835 ( -19.322 0.000 0.000) 19.322 2.113 ( 0.723 0.000 0.000) 0.723 2.122 ( 0.143 0.000 0.000) 0.143 2.177 ( 34.644 0.000 0.000) 34.644 2.543 ( 19.215 0.000 0.000) 19.215 2.626 ( -14.153 0.000 0.000) 14.153 2.788 ( -1.789 0.000 0.000) 1.789 2.870 ( -8.393 0.000 0.000) 8.393 2.876 ( 6.705 0.000 0.000) 6.705 3.098 ( -3.231 0.000 0.000) 3.231 3.108 ( -3.498 0.000 0.000) 3.498 3.132 ( -8.667 0.000 0.000) 8.667 3.245 ( -6.888 0.000 0.000) 6.888 3.463 ( 3.244 0.000 0.000) 3.244 3.475 ( 0.812 0.000 0.000) 0.812 3.509 ( 0.779 0.000 0.000) 0.779 3.571 ( -1.322 0.000 0.000) 1.322 3.600 ( 4.881 0.000 0.000) 4.881 3.611 ( 4.365 0.000 0.000) 4.365 3.634 ( -0.333 0.000 0.000) 0.333 3.638 ( 4.501 0.000 0.000) 4.501 3.638 ( -3.136 0.000 0.000) 3.136 3.734 ( 0.557 0.000 0.000) 0.557 3.750 ( 2.493 0.000 0.000) 2.493 3.904 ( 2.998 0.000 0.000) 2.998 3.964 ( -3.284 0.000 0.000) 3.284 3.965 ( -12.850 0.000 0.000) 12.850 4.009 ( 3.272 0.000 0.000) 3.272 4.087 ( -4.849 0.000 0.000) 4.849 4.136 ( 4.801 0.000 0.000) 4.801 4.164 ( 1.622 0.000 0.000) 1.622 4.245 ( 2.283 0.000 0.000) 2.283 4.318 ( -4.013 0.000 0.000) 4.013 4.575 ( 0.591 0.000 0.000) 0.591 4.577 ( 0.906 0.000 0.000) 0.906 4.640 ( 8.275 0.000 0.000) 8.275 4.662 ( 6.559 0.000 0.000) 6.559 4.758 ( -1.732 0.000 0.000) 1.732 4.769 ( 11.897 0.000 0.000) 11.897 4.842 ( -8.831 0.000 0.000) 8.831 5.120 ( -19.246 0.000 0.000) 19.246 5.125 ( 12.152 0.000 0.000) 12.152 5.155 ( 5.136 0.000 0.000) 5.136 5.336 ( -6.823 0.000 0.000) 6.823 5.453 ( -11.925 0.000 0.000) 11.925 5.689 ( 4.283 0.000 0.000) 4.283 5.717 ( 1.772 0.000 0.000) 1.772 5.775 ( -3.257 0.000 0.000) 3.257 5.826 ( -2.913 0.000 0.000) 2.913 5.840 ( 0.844 0.000 0.000) 0.844 5.864 ( 5.578 0.000 0.000) 5.578 5.885 ( -9.403 0.000 0.000) 9.403 5.936 ( 0.241 0.000 0.000) 0.241 6.121 ( 5.373 0.000 0.000) 5.373 6.259 ( -5.055 0.000 0.000) 5.055 6.394 ( 3.935 0.000 0.000) 3.935 6.480 ( -2.944 0.000 0.000) 2.944 6.542 ( 11.996 0.000 0.000) 11.996 6.671 ( 11.065 0.000 0.000) 11.065 6.713 ( -6.445 0.000 0.000) 6.445 6.858 ( 2.041 0.000 0.000) 2.041 6.915 ( -2.021 0.000 0.000) 2.021 6.936 ( -10.771 0.000 0.000) 10.771 7.087 ( 0.133 0.000 0.000) 0.133 7.122 ( -2.280 0.000 0.000) 2.280 7.204 ( 11.317 0.000 0.000) 11.317 7.234 ( 5.569 0.000 0.000) 5.569 7.436 ( -7.620 0.000 0.000) 7.620 7.549 ( -15.398 0.000 0.000) 15.398 7.852 ( 5.932 0.000 0.000) 5.932 8.051 ( -13.907 0.000 0.000) 13.907 8.304 ( 8.602 0.000 0.000) 8.602 8.485 ( -8.239 0.000 0.000) 8.239 8.640 ( -0.162 0.000 0.000) 0.162 8.648 ( -0.784 0.000 0.000) 0.784 8.723 ( 0.297 0.000 0.000) 0.297 8.728 ( -0.141 0.000 0.000) 0.141 8.772 ( -0.201 0.000 0.000) 0.201 8.787 ( -2.066 0.000 0.000) 2.066 8.995 ( 0.801 0.000 0.000) 0.801 9.007 ( -0.308 0.000 0.000) 0.308 9.198 ( 8.749 0.000 0.000) 8.749 9.215 ( 10.025 0.000 0.000) 10.025 9.271 ( 5.822 0.000 0.000) 5.822 9.303 ( 0.001 0.000 0.000) 0.001 9.435 ( 8.582 0.000 0.000) 8.582 9.605 ( -9.544 0.000 0.000) 9.544 9.670 ( -13.176 0.000 0.000) 13.176 9.675 ( -12.088 0.000 0.000) 12.088 10.152 ( 0.136 0.000 0.000) 0.136 10.162 ( -0.798 0.000 0.000) 0.798 10.200 ( 5.769 0.000 0.000) 5.769 10.319 ( -5.483 0.000 0.000) 5.483 10.492 ( 1.462 0.000 0.000) 1.462 10.512 ( -0.449 0.000 0.000) 0.449 10.760 ( 7.053 0.000 0.000) 7.053 10.817 ( 3.933 0.000 0.000) 3.933 10.817 ( 4.021 0.000 0.000) 4.021 10.847 ( 18.803 0.000 0.000) 18.803 10.875 ( -4.335 0.000 0.000) 4.335 11.183 ( -12.933 0.000 0.000) 12.933 12.212 ( 4.791 0.000 0.000) 4.791 12.300 ( 6.604 0.000 0.000) 6.604 12.318 ( -4.823 0.000 0.000) 4.823 12.345 ( 1.508 0.000 0.000) 1.508 12.381 ( -1.840 0.000 0.000) 1.840 12.406 ( -3.031 0.000 0.000) 3.031 12.793 ( 1.173 0.000 0.000) 1.173 12.796 ( 1.314 0.000 0.000) 1.314 12.821 ( 1.587 0.000 0.000) 1.587 12.835 ( -2.145 0.000 0.000) 2.145 12.837 ( -2.567 0.000 0.000) 2.567 12.855 ( -1.590 0.000 0.000) 1.590 13.090 ( 2.522 0.000 0.000) 2.522 13.148 ( -3.259 0.000 0.000) 3.259 13.386 ( 3.924 0.000 0.000) 3.924 13.468 ( -4.182 0.000 0.000) 4.182 13.498 ( -0.183 0.000 0.000) 0.183 13.498 ( -0.246 0.000 0.000) 0.246 13.531 ( 0.450 0.000 0.000) 0.450 13.534 ( 0.187 0.000 0.000) 0.187 13.689 ( 5.351 0.000 0.000) 5.351 13.784 ( -3.617 0.000 0.000) 3.617 14.147 ( 9.229 0.000 0.000) 9.229 14.338 ( -9.117 0.000 0.000) 9.117 15.115 ( -0.877 0.000 0.000) 0.877 15.124 ( -1.578 0.000 0.000) 1.578 15.214 ( -1.655 0.000 0.000) 1.655 15.226 ( -2.634 0.000 0.000) 2.634 15.257 ( 2.573 0.000 0.000) 2.573 15.313 ( -2.647 0.000 0.000) 2.647 15.848 ( 3.018 0.000 0.000) 3.018 15.861 ( 2.089 0.000 0.000) 2.089 15.899 ( 5.244 0.000 0.000) 5.244 15.955 ( 0.387 0.000 0.000) 0.387 15.960 ( 0.119 0.000 0.000) 0.119 15.994 ( -3.768 0.000 0.000) 3.768 16.301 ( 8.349 0.000 0.000) 8.349 16.367 ( 6.080 0.000 0.000) 6.080 16.530 ( 14.872 0.000 0.000) 14.872 16.599 ( -5.376 0.000 0.000) 5.376 16.650 ( -6.531 0.000 0.000) 6.531 16.816 ( 0.193 0.000 0.000) 0.193 16.838 ( -0.750 0.000 0.000) 0.750 16.862 ( -14.823 0.000 0.000) 14.823 17.223 ( 0.195 0.000 0.000) 0.195 17.225 ( -0.031 0.000 0.000) 0.031 17.292 ( 2.568 0.000 0.000) 2.568 17.344 ( -2.400 0.000 0.000) 2.400 17.962 ( 0.446 0.000 0.000) 0.446 17.982 ( -1.674 0.000 0.000) 1.674 18.100 ( 1.434 0.000 0.000) 1.434 18.130 ( -1.098 0.000 0.000) 1.098 18.337 ( 7.882 0.000 0.000) 7.882 18.378 ( 5.049 0.000 0.000) 5.049 18.817 ( -10.151 0.000 0.000) 10.151 18.820 ( -9.853 0.000 0.000) 9.853 19.196 ( 0.393 0.000 0.000) 0.393 19.205 ( -0.484 0.000 0.000) 0.484 19.225 ( 0.088 0.000 0.000) 0.088 19.227 ( -0.063 0.000 0.000) 0.063 20.529 ( -0.334 0.000 0.000) 0.334 20.557 ( -3.127 0.000 0.000) 3.127 20.981 ( 9.912 0.000 0.000) 9.912 21.186 ( -9.752 0.000 0.000) 9.752 21.305 ( 1.297 0.000 0.000) 1.297 21.337 ( -1.652 0.000 0.000) 1.652 21.419 ( 3.289 0.000 0.000) 3.289 21.453 ( 0.231 0.000 0.000) 0.231 21.613 ( 7.013 0.000 0.000) 7.013 21.738 ( -4.836 0.000 0.000) 4.836 22.035 ( 5.495 0.000 0.000) 5.495 22.135 ( -4.054 0.000 0.000) 4.054 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 14.896 6.339 0.000) 16.188 0.827 ( 0.666 9.165 0.000) 9.189 1.006 ( -0.472 10.855 0.000) 10.865 1.019 ( 5.487 -3.040 0.000) 6.273 1.116 ( 12.096 7.741 0.000) 14.361 1.160 ( -3.670 -3.942 0.000) 5.385 1.616 ( 34.846 36.312 0.000) 50.327 2.078 ( -4.553 -5.578 0.000) 7.200 2.099 ( 0.367 -1.722 0.000) 1.761 2.122 ( -2.649 0.425 0.000) 2.683 2.324 ( 6.630 5.360 0.000) 8.525 2.349 ( -4.335 12.916 0.000) 13.624 2.392 ( 11.078 -6.643 0.000) 12.917 2.803 ( -7.307 -7.470 0.000) 10.450 2.890 ( -4.459 -7.656 0.000) 8.860 2.927 ( -11.202 -3.763 0.000) 11.817 3.113 ( -8.014 -7.169 0.000) 10.752 3.149 ( -5.873 -6.429 0.000) 8.708 3.254 ( -1.134 1.961 0.000) 2.265 3.270 ( 1.863 -0.371 0.000) 1.900 3.425 ( 1.555 0.326 0.000) 1.589 3.471 ( 2.715 -1.466 0.000) 3.086 3.500 ( -2.048 -1.108 0.000) 2.329 3.500 ( 0.610 1.901 0.000) 1.996 3.580 ( 0.568 -1.231 0.000) 1.356 3.598 ( 3.311 2.472 0.000) 4.132 3.602 ( -1.930 -4.109 0.000) 4.540 3.704 ( 0.767 2.538 0.000) 2.651 3.725 ( 3.727 6.467 0.000) 7.464 3.729 ( 3.073 2.535 0.000) 3.984 3.766 ( -0.188 -0.490 0.000) 0.525 3.862 ( 2.008 -2.641 0.000) 3.318 3.873 ( -2.723 2.508 0.000) 3.702 4.020 ( -5.727 -2.902 0.000) 6.420 4.047 ( 6.124 7.117 0.000) 9.389 4.126 ( 1.199 -1.917 0.000) 2.261 4.148 ( -3.104 -2.654 0.000) 4.083 4.246 ( -1.642 0.788 0.000) 1.821 4.256 ( 3.894 -2.858 0.000) 4.830 4.379 ( -1.562 -1.529 0.000) 2.186 4.495 ( 2.726 0.289 0.000) 2.741 4.573 ( 1.315 4.960 0.000) 5.131 4.589 ( -1.315 4.701 0.000) 4.882 4.616 ( 5.962 2.221 0.000) 6.362 4.617 ( 1.406 9.072 0.000) 9.180 4.658 ( 7.203 1.289 0.000) 7.317 4.981 ( 1.578 -1.914 0.000) 2.480 5.013 ( 1.580 -3.497 0.000) 3.837 5.028 ( -3.402 3.996 0.000) 5.248 5.446 ( -1.601 -10.735 0.000) 10.853 5.479 ( -8.810 -1.280 0.000) 8.902 5.530 ( -11.648 -1.377 0.000) 11.729 5.645 ( 3.392 -4.622 0.000) 5.733 5.648 ( 0.167 -1.360 0.000) 1.371 5.688 ( 1.049 -5.859 0.000) 5.952 5.822 ( 3.603 1.430 0.000) 3.876 5.828 ( -2.941 0.238 0.000) 2.950 5.928 ( 3.515 4.144 0.000) 5.434 5.997 ( -6.115 7.688 0.000) 9.823 6.065 ( 5.759 2.580 0.000) 6.311 6.069 ( -7.984 -8.796 0.000) 11.879 6.191 ( 7.004 0.082 0.000) 7.004 6.327 ( 5.178 8.119 0.000) 9.629 6.444 ( -5.556 -0.706 0.000) 5.601 6.473 ( 2.530 -3.120 0.000) 4.017 6.595 ( 4.148 4.669 0.000) 6.245 6.783 ( -3.762 -3.081 0.000) 4.862 6.869 ( 1.644 -2.064 0.000) 2.639 6.893 ( 0.203 3.785 0.000) 3.791 7.014 ( 1.787 0.290 0.000) 1.810 7.060 ( -0.961 -0.644 0.000) 1.157 7.128 ( -2.360 -1.210 0.000) 2.652 7.163 ( 3.400 2.504 0.000) 4.222 7.171 ( 1.907 2.223 0.000) 2.928 7.616 ( -5.064 -4.835 0.000) 7.001 7.714 ( -2.004 -2.217 0.000) 2.988 7.837 ( -7.117 -8.306 0.000) 10.938 8.053 ( -2.081 -0.434 0.000) 2.126 8.267 ( -14.971 -15.535 0.000) 21.575 8.502 ( -7.531 -7.668 0.000) 10.748 8.585 ( -5.023 -5.118 0.000) 7.171 8.679 ( -5.583 -4.154 0.000) 6.959 8.686 ( 1.066 0.272 0.000) 1.100 8.732 ( 1.810 1.639 0.000) 2.442 8.757 ( -1.760 -4.215 0.000) 4.567 8.798 ( 1.786 1.744 0.000) 2.496 9.001 ( 6.997 7.091 0.000) 9.962 9.049 ( 0.482 5.663 0.000) 5.683 9.087 ( 2.526 5.817 0.000) 6.342 9.113 ( 4.963 0.974 0.000) 5.058 9.188 ( 4.573 5.643 0.000) 7.263 9.246 ( 5.330 5.504 0.000) 7.661 9.312 ( 2.682 1.255 0.000) 2.961 9.867 ( -7.445 -6.979 0.000) 10.204 9.923 ( 0.686 -16.519 0.000) 16.533 9.947 ( 0.619 -11.688 0.000) 11.704 10.031 ( -9.107 6.897 0.000) 11.423 10.135 ( -11.037 8.112 0.000) 13.697 10.145 ( -4.441 2.228 0.000) 4.968 10.386 ( -3.092 -3.547 0.000) 4.705 10.421 ( 15.506 0.506 0.000) 15.514 10.566 ( 7.194 -1.010 0.000) 7.264 10.591 ( 1.304 5.756 0.000) 5.902 10.665 ( 4.371 5.529 0.000) 7.048 10.717 ( 7.960 9.154 0.000) 12.131 10.789 ( 9.787 9.919 0.000) 13.935 10.939 ( -0.581 -0.220 0.000) 0.621 11.414 ( -2.023 -0.142 0.000) 2.028 12.124 ( -0.454 1.977 0.000) 2.028 12.190 ( 5.078 2.392 0.000) 5.614 12.314 ( -0.103 0.132 0.000) 0.167 12.381 ( -3.246 -1.771 0.000) 3.697 12.414 ( -1.589 -0.324 0.000) 1.621 12.414 ( 1.022 -1.823 0.000) 2.090 12.770 ( -0.605 -0.603 0.000) 0.854 12.783 ( 0.043 -0.010 0.000) 0.044 12.809 ( 0.859 0.900 0.000) 1.244 12.857 ( -1.635 -1.850 0.000) 2.469 12.874 ( -1.214 -1.009 0.000) 1.579 12.879 ( -0.679 -0.677 0.000) 0.959 13.065 ( 1.942 1.941 0.000) 2.746 13.223 ( -1.788 -1.627 0.000) 2.418 13.286 ( 0.300 -0.073 0.000) 0.308 13.411 ( -3.133 -4.037 0.000) 5.110 13.509 ( -0.319 0.517 0.000) 0.608 13.518 ( -0.234 0.903 0.000) 0.933 13.524 ( 1.203 0.462 0.000) 1.289 13.617 ( -0.725 -0.817 0.000) 1.092 13.637 ( 5.109 5.076 0.000) 7.202 13.894 ( 1.705 1.184 0.000) 2.075 13.963 ( 3.432 3.884 0.000) 5.183 14.442 ( -5.933 -5.900 0.000) 8.367 15.150 ( -0.724 -1.228 0.000) 1.425 15.164 ( -2.924 0.625 0.000) 2.990 15.190 ( 1.481 -1.783 0.000) 2.317 15.263 ( -3.435 -3.047 0.000) 4.592 15.329 ( -2.010 -1.877 0.000) 2.750 15.343 ( -0.375 -1.922 0.000) 1.958 15.752 ( 0.039 0.836 0.000) 0.837 15.792 ( -0.831 -0.966 0.000) 1.274 15.838 ( 3.766 4.127 0.000) 5.587 15.884 ( 5.106 5.135 0.000) 7.242 15.995 ( 5.648 6.700 0.000) 8.763 16.100 ( 0.829 0.070 0.000) 0.832 16.204 ( 3.487 -0.106 0.000) 3.488 16.215 ( 1.188 4.365 0.000) 4.524 16.375 ( 8.522 8.831 0.000) 12.273 16.672 ( -6.150 -4.391 0.000) 7.557 16.691 ( -3.428 -5.528 0.000) 6.505 16.844 ( 2.369 2.501 0.000) 3.445 16.910 ( 2.418 1.817 0.000) 3.024 17.108 ( -3.498 -5.067 0.000) 6.157 17.174 ( -2.944 -1.087 0.000) 3.138 17.210 ( -1.874 0.415 0.000) 1.919 17.241 ( 1.465 -0.179 0.000) 1.476 17.365 ( -1.965 -2.123 0.000) 2.893 17.960 ( 0.254 0.221 0.000) 0.337 18.037 ( 0.344 -2.439 0.000) 2.463 18.075 ( -3.124 3.174 0.000) 4.453 18.118 ( 2.399 0.642 0.000) 2.483 18.219 ( -0.221 1.762 0.000) 1.776 18.259 ( 4.093 -0.001 0.000) 4.093 19.007 ( -6.671 -7.350 0.000) 9.927 19.026 ( -5.936 -7.286 0.000) 9.399 19.095 ( -5.067 -3.722 0.000) 6.287 19.137 ( -4.808 -4.126 0.000) 6.336 19.219 ( -0.115 0.090 0.000) 0.146 19.226 ( -0.169 -0.034 0.000) 0.172 20.603 ( 1.034 1.495 0.000) 1.817 20.670 ( -1.482 -0.347 0.000) 1.522 20.802 ( 4.916 3.520 0.000) 6.046 21.200 ( -3.284 -3.867 0.000) 5.073 21.334 ( 3.994 0.467 0.000) 4.021 21.405 ( 2.096 -0.756 0.000) 2.229 21.423 ( -1.367 3.872 0.000) 4.106 21.464 ( -2.405 1.667 0.000) 2.927 21.518 ( 5.835 4.469 0.000) 7.350 21.839 ( 3.338 -3.061 0.000) 4.529 21.871 ( -1.215 3.954 0.000) 4.137 22.173 ( -2.594 -2.584 0.000) 3.662 ======================= Grid point 7 (5/11) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.825 -0.629 0.000) 1.037 0.828 ( -3.895 -3.021 0.000) 4.929 1.024 ( -0.056 -3.064 0.000) 3.064 1.056 ( -2.926 -2.548 0.000) 3.880 1.346 ( 23.232 10.758 0.000) 25.602 1.545 ( 22.636 12.217 0.000) 25.722 1.822 ( -19.305 2.718 0.000) 19.495 2.005 ( -18.687 10.558 0.000) 21.463 2.093 ( 0.634 -1.016 0.000) 1.198 2.117 ( -2.138 -0.820 0.000) 2.289 2.285 ( 21.789 9.435 0.000) 23.744 2.591 ( 16.313 6.906 0.000) 17.715 2.599 ( -11.664 -3.730 0.000) 12.246 2.644 ( 3.332 -10.605 0.000) 11.117 2.754 ( -1.171 -3.235 0.000) 3.441 2.873 ( 0.595 -0.420 0.000) 0.729 2.986 ( -2.756 -8.814 0.000) 9.235 3.026 ( -3.195 -4.123 0.000) 5.216 3.232 ( -3.358 3.290 0.000) 4.701 3.269 ( -4.144 0.526 0.000) 4.178 3.449 ( 1.491 0.620 0.000) 1.615 3.494 ( -0.794 1.969 0.000) 2.123 3.497 ( 3.321 -2.033 0.000) 3.894 3.541 ( 0.426 -2.779 0.000) 2.811 3.572 ( 2.915 -1.981 0.000) 3.524 3.629 ( 3.658 0.155 0.000) 3.661 3.630 ( -0.796 2.455 0.000) 2.581 3.687 ( -2.139 3.821 0.000) 4.379 3.752 ( 1.198 1.023 0.000) 1.575 3.789 ( 2.849 8.098 0.000) 8.585 3.803 ( 1.798 1.628 0.000) 2.425 3.851 ( -2.624 -4.362 0.000) 5.090 3.853 ( 0.175 3.212 0.000) 3.217 3.905 ( -7.415 -0.874 0.000) 7.466 4.123 ( 1.763 -1.267 0.000) 2.171 4.134 ( 1.816 3.155 0.000) 3.640 4.193 ( 5.040 4.564 0.000) 6.799 4.271 ( 2.928 2.431 0.000) 3.806 4.280 ( -1.546 8.269 0.000) 8.412 4.331 ( -2.565 0.527 0.000) 2.619 4.505 ( -1.181 -4.058 0.000) 4.226 4.565 ( -3.108 0.526 0.000) 3.152 4.601 ( 5.788 -3.557 0.000) 6.793 4.688 ( -2.719 -4.191 0.000) 4.995 4.706 ( 5.479 4.332 0.000) 6.985 4.783 ( 8.588 0.214 0.000) 8.591 4.887 ( -6.878 2.696 0.000) 7.388 5.022 ( -4.289 -5.561 0.000) 7.023 5.136 ( 7.818 -0.421 0.000) 7.830 5.216 ( -9.517 1.662 0.000) 9.661 5.342 ( -3.693 0.086 0.000) 3.694 5.410 ( -3.795 -4.978 0.000) 6.260 5.683 ( 2.067 -1.828 0.000) 2.759 5.707 ( 1.814 -6.080 0.000) 6.345 5.727 ( 1.979 -3.391 0.000) 3.926 5.759 ( -3.219 -1.702 0.000) 3.641 5.829 ( -5.088 6.410 0.000) 8.184 5.867 ( -8.141 -0.301 0.000) 8.147 5.951 ( 5.821 -0.817 0.000) 5.878 5.987 ( 1.835 4.838 0.000) 5.174 6.157 ( 2.515 2.744 0.000) 3.722 6.245 ( -4.478 -1.182 0.000) 4.631 6.395 ( 2.610 -0.035 0.000) 2.611 6.414 ( 2.202 -2.917 0.000) 3.655 6.551 ( 4.626 0.348 0.000) 4.639 6.668 ( -6.421 -2.579 0.000) 6.919 6.726 ( 8.383 3.938 0.000) 9.262 6.878 ( -3.110 -1.801 0.000) 3.594 6.917 ( 2.085 3.958 0.000) 4.474 6.968 ( -4.394 -1.406 0.000) 4.614 7.034 ( 0.555 -5.747 0.000) 5.774 7.070 ( -2.912 -0.144 0.000) 2.915 7.267 ( 5.557 3.250 0.000) 6.438 7.292 ( 7.210 6.365 0.000) 9.618 7.462 ( -5.272 2.460 0.000) 5.818 7.595 ( -13.052 3.638 0.000) 13.550 7.760 ( 5.312 -7.964 0.000) 9.573 7.940 ( -12.281 -10.015 0.000) 15.847 8.153 ( 7.477 -10.048 0.000) 12.525 8.331 ( -8.828 -10.252 0.000) 13.529 8.558 ( 0.501 -9.600 0.000) 9.614 8.586 ( -2.548 -9.018 0.000) 9.371 8.704 ( 0.877 0.535 0.000) 1.027 8.723 ( -0.837 0.496 0.000) 0.973 8.783 ( 1.263 3.746 0.000) 3.953 8.802 ( -0.630 4.966 0.000) 5.006 9.063 ( 0.715 5.769 0.000) 5.813 9.071 ( 0.158 5.637 0.000) 5.640 9.183 ( 4.059 -1.494 0.000) 4.325 9.193 ( 2.406 -2.092 0.000) 3.189 9.266 ( 4.668 4.721 0.000) 6.639 9.339 ( -1.107 0.450 0.000) 1.195 9.429 ( 10.576 1.641 0.000) 10.703 9.666 ( -11.402 -0.354 0.000) 11.408 9.833 ( -4.414 13.993 0.000) 14.673 9.894 ( -8.795 11.361 0.000) 14.367 9.940 ( 0.427 -13.714 0.000) 13.721 9.953 ( -0.435 -13.205 0.000) 13.212 10.181 ( 4.738 -3.410 0.000) 5.837 10.295 ( -5.565 -3.899 0.000) 6.795 10.574 ( 1.290 3.393 0.000) 3.630 10.590 ( -0.541 5.086 0.000) 5.114 10.788 ( 9.946 1.363 0.000) 10.039 10.835 ( 5.101 0.841 0.000) 5.170 10.855 ( 6.624 4.823 0.000) 8.194 10.916 ( -1.403 3.198 0.000) 3.492 10.982 ( 9.921 11.170 0.000) 14.940 11.249 ( -12.538 6.161 0.000) 13.970 12.178 ( 4.717 -2.521 0.000) 5.349 12.288 ( -5.371 -2.691 0.000) 6.008 12.310 ( 4.935 0.943 0.000) 5.024 12.324 ( 1.022 -1.013 0.000) 1.439 12.379 ( -0.917 -0.072 0.000) 0.920 12.416 ( -1.607 0.459 0.000) 1.671 12.769 ( 0.903 -1.709 0.000) 1.933 12.794 ( 0.831 -0.516 0.000) 0.978 12.813 ( -2.147 -1.711 0.000) 2.745 12.825 ( 0.042 -0.030 0.000) 0.052 12.839 ( -1.073 0.107 0.000) 1.079 12.857 ( -1.313 -0.132 0.000) 1.319 13.109 ( 2.232 1.530 0.000) 2.707 13.162 ( -2.981 0.872 0.000) 3.106 13.327 ( 2.415 -3.835 0.000) 4.532 13.369 ( -1.660 -5.248 0.000) 5.504 13.505 ( -0.042 0.515 0.000) 0.517 13.509 ( -0.402 0.601 0.000) 0.723 13.556 ( 1.589 1.798 0.000) 2.400 13.587 ( -1.519 1.849 0.000) 2.393 13.751 ( 5.466 5.187 0.000) 7.535 13.850 ( -3.905 5.491 0.000) 6.738 14.113 ( 8.506 -2.759 0.000) 8.943 14.289 ( -8.297 -4.373 0.000) 9.379 15.118 ( -1.075 0.227 0.000) 1.099 15.123 ( -1.355 -0.116 0.000) 1.360 15.227 ( 0.418 0.309 0.000) 0.520 15.228 ( 1.969 -2.265 0.000) 3.001 15.280 ( -3.457 3.328 0.000) 4.799 15.282 ( -2.352 -1.801 0.000) 2.963 15.781 ( 2.084 -3.156 0.000) 3.782 15.808 ( 0.143 -6.011 0.000) 6.013 15.931 ( 3.946 4.342 0.000) 5.867 15.965 ( 1.558 4.578 0.000) 4.836 16.053 ( 1.275 6.979 0.000) 7.094 16.088 ( -1.581 3.562 0.000) 3.897 16.288 ( 5.620 -0.150 0.000) 5.622 16.331 ( 5.489 -3.230 0.000) 6.368 16.537 ( -4.683 -4.402 0.000) 6.427 16.589 ( -5.157 -4.569 0.000) 6.890 16.614 ( 12.954 7.058 0.000) 14.751 16.888 ( 1.938 4.747 0.000) 5.128 16.911 ( -13.625 4.490 0.000) 14.346 16.920 ( -0.926 5.236 0.000) 5.317 17.163 ( 0.654 -5.323 0.000) 5.363 17.181 ( -1.080 -3.157 0.000) 3.336 17.282 ( 2.241 -0.958 0.000) 2.437 17.325 ( -1.892 -1.717 0.000) 2.555 17.970 ( 0.882 0.829 0.000) 1.210 18.003 ( -2.393 2.045 0.000) 3.147 18.067 ( 1.528 -2.586 0.000) 3.004 18.106 ( -2.051 -1.504 0.000) 2.543 18.332 ( 8.072 0.006 0.000) 8.072 18.374 ( 5.172 -0.256 0.000) 5.179 18.798 ( -9.538 -2.016 0.000) 9.749 18.810 ( -9.999 -1.228 0.000) 10.074 19.069 ( 0.232 -10.495 0.000) 10.498 19.083 ( -1.194 -9.930 0.000) 10.002 19.220 ( 0.095 -0.025 0.000) 0.098 19.222 ( -0.147 -0.050 0.000) 0.156 20.592 ( -0.764 4.178 0.000) 4.247 20.607 ( -2.484 3.655 0.000) 4.419 20.975 ( 9.414 -0.277 0.000) 9.418 21.137 ( -5.125 -3.634 0.000) 6.283 21.372 ( -2.261 4.746 0.000) 5.257 21.379 ( -1.822 3.663 0.000) 4.091 21.418 ( 2.955 0.022 0.000) 2.955 21.447 ( 0.351 -0.524 0.000) 0.631 21.658 ( 6.813 3.778 0.000) 7.791 21.781 ( -4.889 3.748 0.000) 6.160 21.982 ( 6.394 -4.381 0.000) 7.751 22.097 ( -4.660 -3.391 0.000) 5.763 ======================= Grid point 11 (6/11) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.580 -1.376 0.000) 1.494 0.810 ( -2.757 -4.248 0.000) 5.064 1.018 ( -2.760 1.417 0.000) 3.103 1.070 ( -3.149 -3.739 0.000) 4.888 1.424 ( 6.206 22.826 0.000) 23.654 1.447 ( 15.608 21.709 0.000) 26.737 1.848 ( 0.775 -16.489 0.000) 16.507 1.918 ( 7.713 -20.332 0.000) 21.746 2.127 ( 0.293 0.630 0.000) 0.695 2.160 ( 3.688 -4.034 0.000) 5.466 2.313 ( 9.267 21.466 0.000) 23.381 2.572 ( 7.061 17.914 0.000) 19.255 2.582 ( -8.041 4.402 0.000) 9.167 2.610 ( -3.857 -9.929 0.000) 10.652 2.795 ( -7.068 -4.208 0.000) 8.225 2.950 ( -1.422 1.927 0.000) 2.395 3.022 ( -7.349 -0.171 0.000) 7.351 3.056 ( -0.984 3.943 0.000) 4.064 3.180 ( 3.052 -11.603 0.000) 11.997 3.245 ( 2.240 -4.942 0.000) 5.426 3.424 ( -1.636 1.980 0.000) 2.569 3.451 ( -2.913 -0.119 0.000) 2.916 3.484 ( -0.921 -1.895 0.000) 2.107 3.499 ( -4.749 -0.320 0.000) 4.759 3.586 ( 2.139 1.588 0.000) 2.664 3.615 ( 4.097 -0.965 0.000) 4.210 3.660 ( -0.534 9.454 0.000) 9.469 3.713 ( 2.761 1.461 0.000) 3.124 3.742 ( 0.829 -1.058 0.000) 1.344 3.752 ( 5.214 0.670 0.000) 5.257 3.792 ( 4.519 0.288 0.000) 4.528 3.862 ( -1.488 -4.590 0.000) 4.825 3.935 ( -3.195 3.588 0.000) 4.804 3.976 ( -0.352 -0.577 0.000) 0.676 4.042 ( 5.169 -2.580 0.000) 5.777 4.088 ( 2.571 -9.020 0.000) 9.379 4.196 ( -2.208 5.697 0.000) 6.110 4.202 ( 3.605 4.055 0.000) 5.426 4.243 ( 4.055 0.085 0.000) 4.056 4.319 ( -0.018 -4.342 0.000) 4.342 4.565 ( -1.763 4.775 0.000) 5.090 4.628 ( 3.368 -0.563 0.000) 3.415 4.659 ( 2.380 2.273 0.000) 3.292 4.673 ( 0.158 0.603 0.000) 0.623 4.759 ( -0.694 11.624 0.000) 11.645 4.815 ( 2.600 5.151 0.000) 5.770 4.907 ( 5.790 -4.472 0.000) 7.316 4.982 ( -8.419 0.652 0.000) 8.444 5.114 ( -4.726 2.430 0.000) 5.314 5.153 ( 0.329 -13.319 0.000) 13.323 5.399 ( 2.441 -4.846 0.000) 5.426 5.407 ( -4.270 -7.034 0.000) 8.229 5.593 ( -6.208 -0.593 0.000) 6.236 5.608 ( -3.865 -0.562 0.000) 3.906 5.694 ( -0.984 2.479 0.000) 2.667 5.779 ( -4.398 -6.155 0.000) 7.565 5.844 ( 1.492 1.557 0.000) 2.157 5.894 ( -0.282 -3.767 0.000) 3.778 6.029 ( 4.947 3.957 0.000) 6.335 6.059 ( 9.371 0.759 0.000) 9.401 6.183 ( -7.545 3.528 0.000) 8.329 6.190 ( 4.400 0.236 0.000) 4.406 6.371 ( -0.402 -0.104 0.000) 0.415 6.418 ( -4.317 -2.390 0.000) 4.934 6.574 ( 2.583 9.477 0.000) 9.823 6.708 ( -0.667 -4.053 0.000) 4.107 6.713 ( 2.369 6.330 0.000) 6.758 6.818 ( -2.604 -2.946 0.000) 3.932 6.929 ( 1.503 -1.637 0.000) 2.223 6.970 ( 0.209 -6.014 0.000) 6.018 7.007 ( -4.149 2.633 0.000) 4.914 7.077 ( -1.966 -3.302 0.000) 3.843 7.280 ( 3.585 6.779 0.000) 7.669 7.315 ( 7.541 10.222 0.000) 12.703 7.450 ( 1.277 -7.999 0.000) 8.100 7.583 ( 2.920 -13.479 0.000) 13.791 7.760 ( -7.896 5.587 0.000) 9.672 7.947 ( -9.634 -12.786 0.000) 16.009 8.153 ( -9.933 7.630 0.000) 12.526 8.328 ( -10.151 -8.770 0.000) 13.415 8.551 ( -9.825 0.372 0.000) 9.832 8.585 ( -9.880 -3.072 0.000) 10.346 8.693 ( 1.236 0.530 0.000) 1.345 8.711 ( 0.578 -1.238 0.000) 1.366 8.775 ( 5.361 1.668 0.000) 5.615 8.801 ( 5.442 -0.753 0.000) 5.494 9.114 ( 4.612 2.350 0.000) 5.176 9.131 ( 4.958 0.306 0.000) 4.967 9.197 ( -0.242 7.334 0.000) 7.338 9.214 ( -0.443 5.058 0.000) 5.077 9.302 ( 2.698 5.355 0.000) 5.996 9.315 ( 1.357 -0.140 0.000) 1.364 9.435 ( 1.709 10.976 0.000) 11.108 9.621 ( 1.110 -9.883 0.000) 9.945 9.663 ( -1.239 -10.348 0.000) 10.421 9.687 ( 1.271 -12.740 0.000) 12.803 10.149 ( -2.070 5.033 0.000) 5.442 10.213 ( -3.370 -0.094 0.000) 3.372 10.218 ( -7.544 3.212 0.000) 8.199 10.295 ( -4.916 -4.680 0.000) 6.788 10.452 ( 9.625 2.020 0.000) 9.835 10.500 ( 9.165 -2.955 0.000) 9.630 10.706 ( -1.002 4.579 0.000) 4.687 10.754 ( -2.112 0.720 0.000) 2.231 10.891 ( 4.477 5.412 0.000) 7.024 10.940 ( 3.237 -0.137 0.000) 3.240 11.043 ( 11.561 14.355 0.000) 18.431 11.308 ( 7.162 -9.795 0.000) 12.134 12.225 ( -5.516 6.193 0.000) 8.294 12.261 ( 4.202 4.231 0.000) 5.963 12.328 ( -4.715 -3.518 0.000) 5.882 12.333 ( -0.654 0.878 0.000) 1.094 12.356 ( 2.872 -2.840 0.000) 4.039 12.390 ( -1.421 -2.186 0.000) 2.608 12.774 ( -1.650 1.097 0.000) 1.982 12.789 ( -0.368 0.905 0.000) 0.977 12.812 ( -1.697 -2.175 0.000) 2.759 12.824 ( -0.250 -0.783 0.000) 0.822 12.840 ( 0.166 -0.560 0.000) 0.584 12.859 ( -0.097 -1.179 0.000) 1.183 13.109 ( 1.613 2.280 0.000) 2.792 13.163 ( 1.038 -3.013 0.000) 3.186 13.315 ( -4.014 1.832 0.000) 4.413 13.353 ( -4.971 -2.013 0.000) 5.363 13.520 ( -0.291 0.429 0.000) 0.519 13.525 ( -0.179 0.000 0.000) 0.179 13.550 ( 2.458 1.671 0.000) 2.972 13.585 ( 2.364 -1.654 0.000) 2.885 13.750 ( 5.184 5.418 0.000) 7.498 13.848 ( 5.451 -3.825 0.000) 6.659 14.115 ( -2.686 8.483 0.000) 8.898 14.290 ( -4.342 -8.227 0.000) 9.302 15.134 ( 1.133 0.042 0.000) 1.134 15.151 ( 1.406 -1.351 0.000) 1.950 15.177 ( -2.388 0.111 0.000) 2.391 15.198 ( -1.851 -2.362 0.000) 3.001 15.280 ( 1.979 -1.423 0.000) 2.437 15.292 ( -1.302 -1.638 0.000) 2.093 15.793 ( -3.583 2.221 0.000) 4.215 15.815 ( -5.661 0.516 0.000) 5.685 15.930 ( 4.856 4.057 0.000) 6.328 15.964 ( 4.852 1.688 0.000) 5.137 16.070 ( 7.509 0.013 0.000) 7.509 16.081 ( 3.558 -1.228 0.000) 3.764 16.283 ( -1.675 7.835 0.000) 8.012 16.339 ( -1.916 5.635 0.000) 5.952 16.545 ( -3.249 -6.114 0.000) 6.924 16.564 ( -6.132 -5.787 0.000) 8.431 16.618 ( 6.807 12.804 0.000) 14.501 16.882 ( 4.388 1.183 0.000) 4.545 16.898 ( 3.297 -12.912 0.000) 13.326 16.906 ( 4.590 -1.136 0.000) 4.729 17.196 ( -3.228 1.597 0.000) 3.602 17.221 ( -1.141 -0.668 0.000) 1.322 17.262 ( -1.970 2.566 0.000) 3.235 17.316 ( -2.187 -2.516 0.000) 3.334 17.967 ( 0.586 0.574 0.000) 0.820 17.989 ( 0.774 -1.713 0.000) 1.880 18.137 ( 2.203 0.949 0.000) 2.399 18.141 ( -0.991 1.387 0.000) 1.705 18.291 ( -1.060 3.370 0.000) 3.533 18.295 ( -4.573 3.954 0.000) 6.045 18.802 ( -1.806 -8.502 0.000) 8.692 18.806 ( -1.067 -8.983 0.000) 9.046 19.082 ( -9.714 0.330 0.000) 9.720 19.095 ( -9.401 -0.924 0.000) 9.446 19.222 ( -0.173 0.124 0.000) 0.213 19.224 ( -0.177 -0.090 0.000) 0.199 20.608 ( 4.780 -0.074 0.000) 4.780 20.627 ( 4.517 -2.109 0.000) 4.985 20.940 ( -1.485 7.965 0.000) 8.102 21.095 ( -4.374 -6.613 0.000) 7.928 21.350 ( 3.627 1.110 0.000) 3.793 21.379 ( 3.000 -1.536 0.000) 3.371 21.488 ( 0.674 1.643 0.000) 1.776 21.488 ( 1.853 1.122 0.000) 2.167 21.631 ( 3.356 6.039 0.000) 6.909 21.748 ( 2.674 -5.031 0.000) 5.697 21.990 ( -3.748 5.870 0.000) 6.965 22.099 ( -3.300 -4.502 0.000) 5.582 ======================= Grid point 12 (7/11) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -1.310 -2.389 0.000) 2.725 0.754 ( -1.829 -1.985 0.000) 2.699 0.978 ( -0.670 -0.668 0.000) 0.946 1.002 ( -2.787 -2.496 0.000) 3.742 1.626 ( 12.176 14.030 0.000) 18.577 1.746 ( 13.176 8.927 0.000) 15.915 1.827 ( -4.195 -3.893 0.000) 5.723 1.980 ( -3.544 -12.352 0.000) 12.850 2.094 ( -6.181 1.163 0.000) 6.289 2.105 ( -2.861 1.039 0.000) 3.044 2.387 ( 2.199 2.004 0.000) 2.975 2.498 ( -7.205 -6.921 0.000) 9.990 2.578 ( 5.394 2.209 0.000) 5.829 2.652 ( -2.934 -4.699 0.000) 5.540 2.832 ( -5.958 -2.037 0.000) 6.297 2.841 ( -5.829 -2.877 0.000) 6.500 2.946 ( 17.023 19.788 0.000) 26.103 3.120 ( 3.590 11.631 0.000) 12.173 3.217 ( -0.655 -4.820 0.000) 4.864 3.286 ( -2.823 2.274 0.000) 3.625 3.374 ( 0.226 -10.021 0.000) 10.023 3.402 ( -0.979 -6.851 0.000) 6.921 3.497 ( 4.130 2.953 0.000) 5.077 3.533 ( 2.591 -0.352 0.000) 2.615 3.647 ( 0.673 5.351 0.000) 5.393 3.665 ( -0.400 1.466 0.000) 1.519 3.677 ( 5.267 5.310 0.000) 7.479 3.738 ( -0.124 1.174 0.000) 1.180 3.759 ( 0.860 -0.264 0.000) 0.900 3.782 ( -0.277 -2.122 0.000) 2.140 3.843 ( 1.889 3.280 0.000) 3.785 3.904 ( 0.794 0.837 0.000) 1.154 3.934 ( 1.491 1.973 0.000) 2.473 3.952 ( -1.596 0.961 0.000) 1.863 4.124 ( 1.790 2.790 0.000) 3.315 4.137 ( 2.471 -0.243 0.000) 2.483 4.227 ( 3.866 -4.922 0.000) 6.259 4.264 ( 2.272 -2.742 0.000) 3.561 4.322 ( 2.475 1.134 0.000) 2.722 4.342 ( 7.896 -0.681 0.000) 7.925 4.523 ( -10.284 4.579 0.000) 11.257 4.581 ( -8.371 -1.237 0.000) 8.462 4.588 ( -1.166 2.567 0.000) 2.819 4.654 ( -6.074 -0.590 0.000) 6.103 4.793 ( 5.144 3.271 0.000) 6.096 4.843 ( 1.020 8.574 0.000) 8.635 4.906 ( 1.013 -5.365 0.000) 5.460 4.939 ( -1.625 2.588 0.000) 3.056 5.067 ( 2.537 -4.821 0.000) 5.447 5.190 ( 2.988 -12.529 0.000) 12.881 5.235 ( -12.105 -0.318 0.000) 12.109 5.301 ( -6.247 -4.632 0.000) 7.777 5.606 ( 3.588 -1.983 0.000) 4.100 5.634 ( 3.687 -3.499 0.000) 5.083 5.690 ( 0.294 1.358 0.000) 1.390 5.715 ( -1.732 -1.430 0.000) 2.246 5.887 ( 0.969 1.444 0.000) 1.739 5.915 ( 5.700 -1.631 0.000) 5.929 5.996 ( -8.684 6.698 0.000) 10.967 6.048 ( -3.890 1.087 0.000) 4.039 6.183 ( 2.570 0.132 0.000) 2.574 6.212 ( -1.384 -2.187 0.000) 2.588 6.381 ( 0.905 -0.661 0.000) 1.120 6.385 ( 0.626 -0.805 0.000) 1.019 6.632 ( 2.426 7.656 0.000) 8.031 6.675 ( -2.160 3.816 0.000) 4.385 6.767 ( 4.244 -1.659 0.000) 4.557 6.806 ( 2.146 -6.868 0.000) 7.196 6.884 ( -4.532 -3.628 0.000) 5.805 6.889 ( -6.304 -2.996 0.000) 6.979 7.027 ( 3.661 3.295 0.000) 4.925 7.073 ( -0.411 -0.811 0.000) 0.910 7.361 ( 3.987 5.378 0.000) 6.694 7.425 ( -0.378 3.611 0.000) 3.631 7.519 ( 7.386 2.425 0.000) 7.774 7.620 ( -1.023 -3.590 0.000) 3.732 7.625 ( -2.083 -0.586 0.000) 2.164 7.731 ( -9.664 -8.105 0.000) 12.613 8.015 ( -0.742 -0.565 0.000) 0.933 8.124 ( -9.004 -8.965 0.000) 12.706 8.446 ( -1.449 -1.792 0.000) 2.305 8.459 ( -2.744 -3.027 0.000) 4.085 8.708 ( 0.569 0.152 0.000) 0.589 8.715 ( -0.056 -0.529 0.000) 0.532 8.861 ( 2.513 2.720 0.000) 3.703 8.876 ( 1.272 1.554 0.000) 2.008 9.161 ( 0.495 0.047 0.000) 0.497 9.168 ( -0.451 -0.449 0.000) 0.636 9.199 ( 0.504 4.929 0.000) 4.954 9.201 ( -0.117 4.192 0.000) 4.194 9.348 ( 1.251 3.585 0.000) 3.797 9.349 ( 1.218 1.655 0.000) 2.055 9.530 ( 6.085 6.996 0.000) 9.272 9.622 ( -2.730 -4.856 0.000) 5.570 9.650 ( 1.986 -10.342 0.000) 10.531 9.697 ( -1.280 -9.544 0.000) 9.630 10.040 ( -4.058 5.268 0.000) 6.650 10.065 ( -5.914 3.174 0.000) 6.712 10.137 ( 0.381 0.733 0.000) 0.826 10.198 ( -4.582 -4.488 0.000) 6.414 10.613 ( 2.161 0.825 0.000) 2.313 10.629 ( 0.451 -0.530 0.000) 0.696 10.810 ( 8.512 1.158 0.000) 8.590 10.831 ( 6.565 -0.783 0.000) 6.611 10.966 ( 2.390 3.825 0.000) 4.511 10.983 ( 0.715 2.030 0.000) 2.152 11.231 ( 6.754 10.873 0.000) 12.800 11.349 ( -3.527 0.601 0.000) 3.577 12.154 ( -0.051 1.069 0.000) 1.070 12.216 ( -5.141 -3.941 0.000) 6.477 12.320 ( -0.136 0.525 0.000) 0.542 12.328 ( 0.074 0.311 0.000) 0.320 12.387 ( 2.707 1.095 0.000) 2.920 12.413 ( 1.384 -0.869 0.000) 1.634 12.743 ( -0.758 -0.395 0.000) 0.855 12.761 ( -2.090 -1.873 0.000) 2.806 12.796 ( 0.301 -0.041 0.000) 0.304 12.810 ( -0.885 -1.194 0.000) 1.487 12.842 ( 0.167 0.300 0.000) 0.343 12.850 ( -0.565 -0.419 0.000) 0.703 13.140 ( 1.208 1.386 0.000) 1.839 13.165 ( -1.038 -0.756 0.000) 1.284 13.275 ( 0.065 -0.821 0.000) 0.823 13.290 ( -1.416 -2.250 0.000) 2.658 13.515 ( -0.112 0.370 0.000) 0.386 13.517 ( -0.323 0.171 0.000) 0.366 13.592 ( 1.426 1.489 0.000) 2.062 13.607 ( 0.063 0.162 0.000) 0.174 13.869 ( 5.598 5.540 0.000) 7.876 13.941 ( 0.754 0.586 0.000) 0.955 14.077 ( 1.385 1.591 0.000) 2.109 14.177 ( -6.117 -6.008 0.000) 8.574 15.122 ( -1.194 0.031 0.000) 1.194 15.122 ( -1.363 0.093 0.000) 1.366 15.188 ( 1.089 -0.981 0.000) 1.466 15.198 ( 0.493 -1.783 0.000) 1.850 15.283 ( 0.874 1.063 0.000) 1.377 15.306 ( -0.224 -0.707 0.000) 0.741 15.737 ( -1.382 -0.829 0.000) 1.612 15.742 ( -1.385 -0.896 0.000) 1.650 16.024 ( 2.877 3.067 0.000) 4.205 16.036 ( 1.604 1.646 0.000) 2.298 16.149 ( 3.573 3.435 0.000) 4.957 16.210 ( 1.074 5.589 0.000) 5.691 16.253 ( 2.506 -2.163 0.000) 3.310 16.310 ( -0.951 1.017 0.000) 1.392 16.450 ( -3.657 -3.480 0.000) 5.048 16.463 ( -3.966 -5.908 0.000) 7.116 16.807 ( 10.454 9.823 0.000) 14.345 16.955 ( 1.914 1.489 0.000) 2.425 16.970 ( 0.824 -3.760 0.000) 3.849 16.972 ( 1.290 -0.118 0.000) 1.295 17.083 ( -4.418 2.028 0.000) 4.861 17.141 ( -5.296 -1.290 0.000) 5.451 17.259 ( 0.884 -0.596 0.000) 1.066 17.281 ( -1.179 -2.211 0.000) 2.505 17.991 ( 1.948 1.069 0.000) 2.222 18.018 ( 2.105 -1.748 0.000) 2.736 18.059 ( -4.340 2.771 0.000) 5.149 18.090 ( -4.417 -0.344 0.000) 4.431 18.350 ( 6.976 1.601 0.000) 7.158 18.371 ( 5.736 -0.153 0.000) 5.738 18.721 ( -5.793 -4.247 0.000) 7.183 18.737 ( -6.401 -5.376 0.000) 8.359 18.907 ( -3.788 -2.833 0.000) 4.730 18.920 ( -4.739 -3.938 0.000) 6.162 19.220 ( -0.001 0.053 0.000) 0.053 19.221 ( -0.094 -0.044 0.000) 0.103 20.652 ( 0.102 1.474 0.000) 1.478 20.659 ( -0.679 0.900 0.000) 1.128 20.992 ( 4.999 2.188 0.000) 5.457 21.057 ( -0.913 -3.793 0.000) 3.901 21.419 ( 2.274 0.361 0.000) 2.302 21.429 ( 1.187 -0.469 0.000) 1.277 21.457 ( -1.981 2.485 0.000) 3.178 21.458 ( -2.234 2.239 0.000) 3.163 21.749 ( 6.484 4.805 0.000) 8.071 21.839 ( 1.720 -1.860 0.000) 2.534 21.917 ( -0.474 1.757 0.000) 1.820 22.008 ( -5.281 -4.941 0.000) 7.232 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -1.188 -1.188 -1.188) 2.058 0.850 ( -1.188 -1.188 -1.188) 2.058 0.985 ( -4.397 -4.397 -4.397) 7.615 1.154 ( -1.275 -1.275 -1.275) 2.208 1.214 ( 15.759 15.759 15.759) 27.296 1.214 ( 15.759 15.759 15.759) 27.296 1.881 ( 25.170 25.170 25.170) 43.595 2.104 ( -0.184 -0.184 -0.184) 0.319 2.104 ( -0.184 -0.184 -0.184) 0.319 2.273 ( 0.571 0.571 0.571) 0.989 2.273 ( 0.571 0.571 0.571) 0.989 2.333 ( 2.175 2.175 2.175) 3.768 2.418 ( 4.566 4.566 4.566) 7.909 2.770 ( -2.985 -2.985 -2.985) 5.170 2.786 ( -8.290 -8.290 -8.290) 14.358 2.786 ( -8.290 -8.290 -8.290) 14.358 3.085 ( -5.105 -5.105 -5.105) 8.843 3.085 ( -5.105 -5.105 -5.105) 8.843 3.192 ( -1.111 -1.111 -1.111) 1.924 3.338 ( 2.446 2.446 2.446) 4.237 3.398 ( -1.281 -1.281 -1.281) 2.218 3.398 ( -1.281 -1.281 -1.281) 2.218 3.416 ( 0.241 0.241 0.241) 0.417 3.583 ( -3.962 -3.962 -3.962) 6.863 3.583 ( -3.962 -3.962 -3.962) 6.863 3.618 ( 2.079 2.079 2.079) 3.601 3.660 ( 1.560 1.560 1.560) 2.702 3.660 ( 1.560 1.560 1.560) 2.702 3.723 ( 4.918 4.918 4.918) 8.518 3.788 ( 1.462 1.462 1.462) 2.532 3.788 ( 1.462 1.462 1.462) 2.532 3.912 ( 2.412 2.412 2.412) 4.178 3.912 ( 2.412 2.412 2.412) 4.178 4.030 ( -1.363 -1.363 -1.363) 2.360 4.030 ( -1.363 -1.363 -1.363) 2.360 4.083 ( 5.353 5.353 5.353) 9.271 4.243 ( 0.281 0.281 0.281) 0.486 4.243 ( 0.281 0.281 0.281) 0.486 4.279 ( 1.730 1.730 1.730) 2.997 4.354 ( -1.065 -1.065 -1.065) 1.845 4.515 ( 0.594 0.594 0.594) 1.029 4.575 ( 0.142 0.142 0.142) 0.245 4.575 ( 0.142 0.142 0.142) 0.245 4.652 ( 2.105 2.105 2.105) 3.645 4.680 ( 4.298 4.298 4.298) 7.444 4.680 ( 4.298 4.298 4.298) 7.444 4.994 ( 0.544 0.544 0.544) 0.942 4.996 ( -1.463 -1.463 -1.463) 2.533 4.996 ( -1.463 -1.463 -1.463) 2.533 5.393 ( -6.197 -6.197 -6.197) 10.733 5.393 ( -6.197 -6.197 -6.197) 10.733 5.561 ( -1.402 -1.402 -1.402) 2.428 5.607 ( -0.350 -0.350 -0.350) 0.607 5.607 ( -0.350 -0.350 -0.350) 0.607 5.796 ( 1.031 1.031 1.031) 1.786 5.796 ( 1.031 1.031 1.031) 1.786 5.821 ( -1.356 -1.356 -1.356) 2.348 5.998 ( 1.827 1.827 1.827) 3.164 5.998 ( 1.827 1.827 1.827) 3.164 6.001 ( 1.799 1.799 1.799) 3.115 6.021 ( -5.323 -5.323 -5.323) 9.219 6.285 ( 1.277 1.277 1.277) 2.213 6.285 ( 1.277 1.277 1.277) 2.213 6.372 ( -3.866 -3.866 -3.866) 6.696 6.597 ( 3.444 3.444 3.444) 5.965 6.597 ( 3.444 3.444 3.444) 5.965 6.801 ( -1.123 -1.123 -1.123) 1.944 6.801 ( -1.123 -1.123 -1.123) 1.944 6.908 ( -2.370 -2.370 -2.370) 4.105 6.958 ( -0.502 -0.502 -0.502) 0.870 7.127 ( -0.449 -0.449 -0.449) 0.778 7.127 ( -0.449 -0.449 -0.449) 0.778 7.180 ( 5.824 5.824 5.824) 10.087 7.214 ( 3.810 3.810 3.810) 6.600 7.635 ( -2.560 -2.560 -2.560) 4.433 7.635 ( -2.560 -2.560 -2.560) 4.433 7.885 ( -4.126 -4.126 -4.126) 7.147 7.885 ( -4.126 -4.126 -4.126) 7.147 8.278 ( -9.642 -9.642 -9.642) 16.701 8.278 ( -9.642 -9.642 -9.642) 16.701 8.506 ( -9.679 -9.679 -9.679) 16.764 8.546 ( -3.264 -3.264 -3.264) 5.654 8.546 ( -3.264 -3.264 -3.264) 5.654 8.670 ( -4.059 -4.059 -4.059) 7.031 8.840 ( 5.032 5.032 5.032) 8.715 8.995 ( 5.235 5.235 5.235) 9.068 8.995 ( 5.235 5.235 5.235) 9.068 9.083 ( 2.626 2.626 2.626) 4.548 9.130 ( 1.797 1.797 1.797) 3.112 9.130 ( 1.797 1.797 1.797) 3.112 9.242 ( 3.020 3.020 3.020) 5.231 9.242 ( 3.020 3.020 3.020) 5.231 9.368 ( 3.333 3.333 3.333) 5.773 9.889 ( -3.257 -3.257 -3.257) 5.641 9.889 ( -3.257 -3.257 -3.257) 5.641 10.024 ( -1.466 -1.466 -1.466) 2.539 10.024 ( -1.466 -1.466 -1.466) 2.539 10.136 ( -2.736 -2.736 -2.736) 4.739 10.192 ( 0.418 0.418 0.418) 0.723 10.192 ( 0.418 0.418 0.418) 0.723 10.332 ( -4.744 -4.744 -4.744) 8.217 10.536 ( -0.301 -0.301 -0.301) 0.521 10.728 ( 6.333 6.333 6.333) 10.969 10.728 ( 6.333 6.333 6.333) 10.969 10.864 ( 8.264 8.264 8.264) 14.314 10.864 ( 8.264 8.264 8.264) 14.314 10.958 ( 1.633 1.633 1.633) 2.828 11.443 ( -0.052 -0.052 -0.052) 0.091 12.165 ( 1.728 1.728 1.728) 2.993 12.165 ( 1.728 1.728 1.728) 2.993 12.307 ( -0.207 -0.207 -0.207) 0.359 12.390 ( -1.149 -1.149 -1.149) 1.990 12.390 ( -1.149 -1.149 -1.149) 1.990 12.399 ( -0.909 -0.909 -0.909) 1.575 12.760 ( -0.907 -0.907 -0.907) 1.571 12.760 ( -0.907 -0.907 -0.907) 1.571 12.830 ( 1.114 1.114 1.114) 1.929 12.837 ( -1.890 -1.890 -1.890) 3.273 12.837 ( -1.890 -1.890 -1.890) 3.273 12.899 ( 0.012 0.012 0.012) 0.021 13.088 ( 1.922 1.922 1.922) 3.328 13.249 ( -0.463 -0.463 -0.463) 0.802 13.249 ( -0.463 -0.463 -0.463) 0.802 13.418 ( -2.050 -2.050 -2.050) 3.551 13.418 ( -2.050 -2.050 -2.050) 3.551 13.448 ( -1.556 -1.556 -1.556) 2.694 13.643 ( 3.560 3.560 3.560) 6.166 13.643 ( 3.560 3.560 3.560) 6.166 13.682 ( 1.344 1.344 1.344) 2.327 13.943 ( 1.709 1.709 1.709) 2.960 13.943 ( 1.709 1.709 1.709) 2.960 14.384 ( -5.202 -5.202 -5.202) 9.010 15.155 ( -0.586 -0.586 -0.586) 1.015 15.155 ( -0.586 -0.586 -0.586) 1.015 15.176 ( -0.043 -0.043 -0.043) 0.075 15.284 ( -1.564 -1.564 -1.564) 2.708 15.284 ( -1.564 -1.564 -1.564) 2.708 15.342 ( -1.038 -1.038 -1.038) 1.799 15.784 ( 0.941 0.941 0.941) 1.630 15.784 ( 0.941 0.941 0.941) 1.630 15.877 ( 0.907 0.907 0.907) 1.571 15.877 ( 0.907 0.907 0.907) 1.571 15.983 ( 5.391 5.391 5.391) 9.338 16.192 ( 3.178 3.178 3.178) 5.504 16.212 ( 1.226 1.226 1.226) 2.123 16.212 ( 1.226 1.226 1.226) 2.123 16.462 ( 8.069 8.069 8.069) 13.975 16.634 ( -4.432 -4.432 -4.432) 7.677 16.634 ( -4.432 -4.432 -4.432) 7.677 16.855 ( 2.295 2.295 2.295) 3.975 16.989 ( 3.576 3.576 3.576) 6.194 17.121 ( -2.239 -2.239 -2.239) 3.878 17.121 ( -2.239 -2.239 -2.239) 3.878 17.214 ( -0.490 -0.490 -0.490) 0.848 17.214 ( -0.490 -0.490 -0.490) 0.848 17.336 ( -2.211 -2.211 -2.211) 3.829 17.964 ( 0.434 0.434 0.434) 0.752 18.063 ( -0.112 -0.112 -0.112) 0.194 18.063 ( -0.112 -0.112 -0.112) 0.194 18.116 ( 1.316 1.316 1.316) 2.280 18.231 ( 0.372 0.372 0.372) 0.644 18.231 ( 0.372 0.372 0.372) 0.644 18.961 ( -5.608 -5.608 -5.608) 9.714 19.021 ( -4.464 -4.464 -4.464) 7.731 19.021 ( -4.464 -4.464 -4.464) 7.731 19.136 ( -3.037 -3.037 -3.037) 5.259 19.136 ( -3.037 -3.037 -3.037) 5.259 19.161 ( -2.426 -2.426 -2.426) 4.202 20.653 ( 2.325 2.325 2.325) 4.028 20.758 ( 1.995 1.995 1.995) 3.456 20.758 ( 1.995 1.995 1.995) 3.456 21.237 ( -1.270 -1.270 -1.270) 2.199 21.237 ( -1.270 -1.270 -1.270) 2.199 21.380 ( -0.641 -0.641 -0.641) 1.111 21.519 ( 3.398 3.398 3.398) 5.886 21.519 ( 3.398 3.398 3.398) 5.886 21.539 ( 1.776 1.776 1.776) 3.076 21.844 ( 0.181 0.181 0.181) 0.314 21.844 ( 0.181 0.181 0.181) 0.314 22.143 ( -2.793 -2.793 -2.793) 4.837 ======================= Grid point 32 (9/11) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -2.858 -0.776 -2.027) 3.589 0.810 ( -2.425 -1.980 -1.894) 3.659 0.917 ( -1.797 -6.198 -5.798) 8.676 1.113 ( -1.453 1.049 1.005) 2.054 1.551 ( 18.262 10.402 14.655) 25.622 1.643 ( 22.142 14.889 9.008) 28.162 1.952 ( -18.415 5.444 6.797) 20.370 2.047 ( -11.316 8.056 2.676) 14.146 2.115 ( -0.182 -0.742 1.326) 1.530 2.191 ( -6.405 5.292 8.684) 12.018 2.331 ( 8.519 -0.109 0.674) 8.546 2.495 ( 7.412 1.380 -2.383) 7.908 2.534 ( 5.070 -7.357 -5.568) 10.528 2.635 ( -4.819 -1.888 -1.602) 5.418 2.730 ( 3.283 2.904 2.140) 4.877 2.835 ( 0.442 -12.034 -5.376) 13.188 2.933 ( 1.899 -0.763 -2.422) 3.171 3.036 ( 1.681 -3.460 -0.718) 3.913 3.230 ( -4.442 2.275 1.940) 5.354 3.289 ( 0.313 -4.040 -3.580) 5.407 3.350 ( -2.579 -1.695 -3.699) 4.817 3.429 ( 1.926 -1.772 -3.894) 4.692 3.477 ( -0.193 3.041 -3.498) 4.639 3.524 ( 0.602 0.556 -0.165) 0.836 3.579 ( 1.462 -1.245 1.665) 2.541 3.630 ( 0.976 1.800 -0.097) 2.049 3.633 ( 2.552 -0.469 1.302) 2.903 3.710 ( 0.294 -3.874 -1.657) 4.223 3.771 ( 0.980 6.572 4.645) 8.108 3.805 ( -1.189 1.011 1.107) 1.913 3.816 ( -0.623 1.044 4.719) 4.873 3.894 ( 0.282 6.364 4.491) 7.795 3.965 ( -0.779 1.643 4.676) 5.017 3.996 ( -3.943 2.168 3.391) 5.634 4.058 ( 3.405 0.340 -1.154) 3.611 4.179 ( 2.441 5.924 2.693) 6.950 4.215 ( -0.269 3.620 -2.718) 4.535 4.243 ( -0.062 0.402 2.950) 2.978 4.287 ( 0.919 4.973 2.673) 5.720 4.376 ( 0.529 3.025 0.829) 3.181 4.501 ( 0.581 -2.333 -1.776) 2.989 4.557 ( -0.613 -5.532 0.127) 5.568 4.629 ( 0.718 -2.379 2.266) 3.363 4.689 ( 2.712 0.330 1.649) 3.191 4.772 ( 6.161 0.680 -0.515) 6.220 4.795 ( 2.400 -1.581 4.670) 5.483 4.905 ( -3.912 0.587 1.198) 4.133 4.973 ( -1.390 -2.292 -6.065) 6.631 5.081 ( 3.245 -2.224 -2.194) 4.505 5.144 ( -9.708 -0.317 -4.979) 10.915 5.308 ( -4.925 -5.117 -4.939) 8.651 5.496 ( -3.061 -0.088 7.548) 8.146 5.564 ( 1.151 -0.609 -6.251) 6.386 5.639 ( -2.227 1.264 -4.918) 5.545 5.747 ( -0.876 5.085 -0.949) 5.246 5.773 ( -1.739 -0.547 -0.970) 2.065 5.838 ( -3.452 -1.496 0.822) 3.850 5.938 ( 1.588 3.003 -0.587) 3.447 5.996 ( 1.856 -3.903 8.576) 9.603 6.017 ( 1.379 -0.084 3.827) 4.069 6.173 ( 5.171 0.673 -0.849) 5.284 6.225 ( -2.770 0.496 -0.435) 2.848 6.306 ( -0.967 -2.232 -5.584) 6.091 6.378 ( 3.107 -4.241 -3.428) 6.276 6.571 ( -2.512 -2.625 -0.265) 3.643 6.656 ( -1.145 -3.083 -5.563) 6.462 6.749 ( -0.539 4.902 7.650) 9.102 6.823 ( -2.161 -6.701 -6.909) 9.864 6.907 ( 7.305 3.122 0.769) 7.982 6.986 ( 1.347 3.715 3.115) 5.032 7.057 ( -5.707 3.322 2.439) 7.040 7.114 ( -0.677 0.364 0.926) 1.203 7.316 ( 5.851 3.189 3.986) 7.765 7.351 ( 8.903 3.791 5.345) 11.054 7.473 ( -6.560 2.261 1.171) 7.037 7.613 ( -12.738 2.565 1.614) 13.094 7.712 ( 5.907 -4.736 -4.635) 8.877 7.906 ( -12.352 -5.481 -4.390) 14.208 8.005 ( 3.719 -9.171 -9.839) 13.956 8.292 ( -0.489 -11.694 -12.473) 17.104 8.365 ( -3.290 -11.037 -13.241) 17.550 8.402 ( -4.299 -6.214 -1.873) 7.785 8.553 ( -0.629 -3.558 -5.599) 6.663 8.634 ( -0.063 -4.811 -4.828) 6.816 8.922 ( 2.848 7.358 7.536) 10.911 8.968 ( -1.568 8.534 8.648) 12.250 9.106 ( 0.546 -0.142 0.413) 0.699 9.162 ( 2.252 -2.911 2.195) 4.285 9.178 ( 3.053 0.932 -1.610) 3.575 9.198 ( 2.436 0.854 0.402) 2.613 9.236 ( 0.721 1.852 3.649) 4.155 9.418 ( 4.224 1.395 4.379) 6.242 9.423 ( 7.299 3.761 1.421) 8.334 9.692 ( -10.447 1.145 1.864) 10.674 9.821 ( -6.471 12.377 -0.878) 13.994 9.859 ( -3.624 8.869 -2.593) 9.925 10.047 ( -1.278 -9.369 8.338) 12.607 10.089 ( 0.343 -9.162 1.934) 9.370 10.172 ( 0.083 -3.768 -7.867) 8.723 10.207 ( 0.172 -4.166 1.697) 4.502 10.405 ( 4.158 -2.631 -8.696) 9.992 10.487 ( -3.021 -0.381 -4.595) 5.512 10.796 ( 2.027 8.254 3.279) 9.109 10.927 ( 7.056 4.254 4.219) 9.256 10.960 ( 2.176 10.436 6.974) 12.739 10.996 ( 1.453 3.296 5.540) 6.608 11.094 ( 12.016 6.056 8.853) 16.107 11.341 ( -9.428 2.915 6.116) 11.610 12.214 ( 4.220 -1.712 1.678) 4.853 12.255 ( 3.716 0.931 -1.901) 4.277 12.313 ( -1.670 -1.791 0.573) 2.515 12.331 ( -0.627 -0.947 0.416) 1.209 12.348 ( -2.156 0.669 -1.931) 2.970 12.395 ( -1.138 0.285 -1.703) 2.068 12.752 ( 0.539 -2.236 -1.465) 2.727 12.758 ( 0.943 -1.461 -2.205) 2.808 12.788 ( -2.552 -2.278 -2.073) 4.000 12.794 ( -2.172 -2.090 -2.291) 3.786 12.849 ( 0.645 0.835 0.874) 1.371 12.885 ( -0.843 0.881 0.901) 1.516 13.130 ( 2.050 1.689 1.816) 3.218 13.181 ( -2.875 1.385 1.479) 3.517 13.300 ( 2.317 -1.794 -2.377) 3.773 13.348 ( -2.369 -1.136 -2.358) 3.530 13.429 ( 0.248 -2.256 -3.282) 3.991 13.437 ( 0.119 -3.835 -1.423) 4.092 13.658 ( 0.782 5.090 4.416) 6.783 13.679 ( -0.688 3.422 4.436) 5.645 13.774 ( 5.734 2.799 2.508) 6.856 13.881 ( -3.927 3.348 3.296) 6.123 14.087 ( 7.744 -2.363 -2.268) 8.408 14.248 ( -7.443 -3.801 -3.724) 9.149 15.127 ( -1.113 -0.357 1.595) 1.977 15.152 ( 0.230 0.382 0.497) 0.668 15.194 ( 1.498 0.932 -1.350) 2.222 15.239 ( -1.924 1.794 -1.463) 3.010 15.257 ( -1.601 -1.810 1.042) 2.632 15.292 ( -1.993 0.792 0.058) 2.145 15.795 ( 1.253 -1.885 -0.492) 2.316 15.845 ( 2.164 0.130 -1.290) 2.523 15.862 ( 0.037 -0.417 0.325) 0.530 15.950 ( 1.404 -0.978 -0.418) 1.762 16.071 ( 2.553 4.484 4.464) 6.823 16.186 ( -0.753 3.856 4.326) 5.844 16.272 ( 4.447 -0.474 -1.454) 4.703 16.319 ( 5.104 -1.376 -0.621) 5.322 16.503 ( -5.621 -2.982 -2.688) 6.908 16.543 ( -4.744 -3.263 -4.276) 7.172 16.683 ( 12.377 6.214 6.215) 15.180 16.898 ( 1.149 3.341 2.759) 4.483 16.939 ( -11.369 3.665 2.575) 12.220 17.014 ( -0.171 6.183 5.213) 8.089 17.147 ( 1.178 -4.314 -1.768) 4.809 17.188 ( -0.962 -2.900 0.328) 3.073 17.249 ( 2.302 -1.038 -2.768) 3.747 17.293 ( -1.895 -1.867 -2.652) 3.756 17.978 ( 0.992 1.079 0.806) 1.673 18.011 ( -2.255 2.109 0.883) 3.212 18.086 ( 0.729 -2.504 1.094) 2.828 18.147 ( -0.014 -1.363 3.633) 3.880 18.262 ( 4.113 0.239 -5.166) 6.607 18.314 ( 4.589 0.095 -3.546) 5.801 18.777 ( -8.649 -2.350 -2.156) 9.219 18.804 ( -8.604 -0.637 -0.630) 8.650 19.023 ( 0.203 -7.332 -6.102) 9.541 19.063 ( -1.361 -5.519 -4.545) 7.278 19.136 ( 0.016 -4.428 -4.747) 6.492 19.141 ( -0.253 -3.702 -4.055) 5.496 20.668 ( -0.035 4.285 5.232) 6.763 20.689 ( -2.308 4.596 6.032) 7.927 20.938 ( 8.756 0.160 -2.077) 9.001 21.117 ( -6.658 0.896 -1.935) 6.991 21.296 ( 2.724 -2.796 -1.487) 4.178 21.354 ( -2.072 -1.593 -1.165) 2.862 21.528 ( 0.226 3.342 5.433) 6.383 21.551 ( 0.458 2.980 4.916) 5.767 21.655 ( 6.331 2.635 0.809) 6.905 21.773 ( -4.478 2.571 0.552) 5.193 21.949 ( 6.008 -3.448 -2.822) 7.479 22.063 ( -4.806 -3.204 -3.105) 6.557 ======================= Grid point 37 (10/11) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -1.498 -3.462 -1.139) 3.940 0.752 ( -2.541 -0.870 -1.968) 3.330 0.833 ( -2.038 -1.947 -7.523) 8.034 1.104 ( -0.898 -0.946 3.195) 3.451 1.823 ( 10.005 11.344 9.307) 17.760 1.880 ( 15.136 11.970 15.142) 24.529 1.999 ( -3.642 -4.867 8.260) 10.256 2.070 ( 0.068 -2.997 3.578) 4.668 2.113 ( -3.778 2.274 2.605) 5.122 2.197 ( -9.542 -4.702 16.843) 19.921 2.255 ( 0.279 -5.248 -5.081) 7.310 2.426 ( -1.095 -1.217 -10.301) 10.430 2.523 ( -3.156 -5.830 -6.509) 9.290 2.705 ( 3.145 3.567 8.317) 9.580 2.791 ( 1.735 5.874 -0.189) 6.128 2.847 ( -1.253 2.845 -3.347) 4.568 2.916 ( 2.032 2.345 -1.208) 3.330 2.947 ( 4.471 1.300 -6.600) 8.077 3.203 ( -5.872 -5.196 -7.216) 10.656 3.238 ( -4.445 -0.997 -4.716) 6.557 3.313 ( 4.960 1.938 -11.705) 12.859 3.455 ( 4.359 2.213 2.252) 5.382 3.506 ( 1.320 -0.870 6.159) 6.358 3.557 ( 3.898 0.201 -1.867) 4.327 3.580 ( 0.612 -0.897 0.234) 1.111 3.630 ( -1.267 1.739 0.672) 2.254 3.661 ( 2.050 3.697 -1.757) 4.578 3.703 ( 0.632 2.590 1.694) 3.158 3.804 ( 2.141 -0.514 1.140) 2.480 3.853 ( 0.368 2.782 -0.084) 2.808 3.890 ( -0.357 1.265 6.608) 6.738 3.973 ( 1.375 1.947 3.861) 4.537 4.001 ( 1.783 -0.921 6.831) 7.120 4.027 ( -0.022 0.174 2.812) 2.817 4.073 ( 0.823 2.097 0.126) 2.256 4.221 ( 2.683 -1.369 3.607) 4.699 4.253 ( 2.509 -0.070 3.495) 4.303 4.303 ( -1.342 1.251 2.691) 3.257 4.323 ( 4.681 2.081 1.342) 5.295 4.420 ( 6.295 1.599 2.886) 7.108 4.458 ( -1.500 -2.332 -2.131) 3.497 4.509 ( -6.385 -0.970 -2.317) 6.861 4.626 ( -3.166 3.832 0.124) 4.973 4.728 ( -5.018 0.398 3.485) 6.122 4.745 ( 2.155 1.584 -2.276) 3.512 4.837 ( -0.386 4.315 -1.142) 4.480 4.881 ( -0.323 -4.925 -1.821) 5.261 4.918 ( -0.163 -0.593 -2.487) 2.562 5.005 ( -2.457 -3.386 -2.649) 4.952 5.103 ( 1.161 -8.322 -5.655) 10.129 5.201 ( -4.635 -0.459 -6.206) 7.759 5.391 ( -7.795 -4.835 4.953) 10.424 5.578 ( -0.390 -1.738 1.217) 2.157 5.641 ( 3.879 0.926 0.063) 3.989 5.735 ( -0.458 -2.590 4.467) 5.184 5.779 ( 3.602 0.573 0.073) 3.648 5.899 ( -0.938 1.494 0.952) 2.005 5.910 ( 2.458 0.880 -1.484) 3.003 5.992 ( -2.061 0.148 1.997) 2.874 6.083 ( -5.607 4.480 2.456) 7.585 6.186 ( 3.104 0.282 0.141) 3.120 6.216 ( -1.881 -0.884 -0.016) 2.079 6.277 ( 4.893 -0.831 -6.176) 7.923 6.327 ( -0.916 -0.490 -5.228) 5.331 6.503 ( -4.151 -1.169 -4.643) 6.337 6.600 ( -0.053 -4.696 -8.159) 9.414 6.664 ( -6.500 -4.101 -10.766) 13.228 6.881 ( 2.154 6.540 10.916) 12.906 6.966 ( 5.778 0.383 7.241) 9.272 7.055 ( 2.275 -0.907 4.422) 5.054 7.075 ( -1.486 1.403 4.948) 5.354 7.108 ( -0.687 -0.053 2.587) 2.677 7.401 ( 3.878 4.715 3.602) 7.089 7.455 ( 1.029 3.952 2.945) 5.035 7.525 ( 5.326 1.487 0.680) 5.571 7.621 ( -1.625 -0.197 -0.296) 1.664 7.628 ( -1.414 -3.429 0.276) 3.719 7.741 ( -9.350 -7.516 0.589) 12.011 7.851 ( -3.150 -3.933 -8.825) 10.162 8.154 ( -1.987 -1.270 -19.523) 19.665 8.189 ( -3.235 -4.603 -17.563) 18.442 8.277 ( -5.852 -4.682 6.604) 9.989 8.549 ( 1.128 -0.415 -9.364) 9.441 8.567 ( -1.515 -0.498 -8.809) 8.952 9.039 ( 1.930 3.553 8.411) 9.333 9.064 ( 0.992 0.129 2.239) 2.452 9.082 ( 0.716 -0.619 5.197) 5.283 9.127 ( -1.647 0.481 -3.599) 3.987 9.196 ( 1.067 0.626 -3.954) 4.143 9.246 ( 2.059 1.579 3.314) 4.209 9.300 ( 1.033 1.579 5.053) 5.393 9.464 ( 3.140 5.866 -0.708) 6.691 9.538 ( 5.140 5.027 6.102) 9.430 9.702 ( -2.417 -1.188 3.041) 4.062 9.810 ( 0.221 -9.739 10.990) 14.686 9.816 ( -0.000 -6.293 6.332) 8.927 9.982 ( -5.724 -0.442 -3.430) 6.687 10.015 ( -5.674 2.145 -0.827) 6.122 10.151 ( -0.816 1.600 -4.240) 4.605 10.198 ( 1.002 1.513 1.072) 2.107 10.364 ( 0.399 -1.725 -10.966) 11.107 10.456 ( -0.006 -1.626 -13.974) 14.068 10.913 ( 5.298 2.057 10.878) 12.274 10.990 ( 2.443 1.938 5.071) 5.953 11.080 ( 2.273 3.953 5.106) 6.846 11.125 ( 5.722 3.828 12.326) 14.119 11.247 ( 5.802 6.705 3.513) 9.537 11.391 ( -2.018 0.681 2.781) 3.503 12.185 ( -0.490 -0.417 3.020) 3.088 12.265 ( -3.239 -2.197 3.890) 5.518 12.290 ( -0.100 1.506 -1.987) 2.495 12.318 ( 1.327 0.019 -1.744) 2.192 12.369 ( 0.449 0.892 -1.109) 1.492 12.394 ( 1.799 -0.484 -1.789) 2.583 12.719 ( -1.049 -0.576 -2.226) 2.527 12.729 ( -0.849 -1.093 -3.074) 3.371 12.741 ( -1.846 -1.570 -3.244) 4.049 12.750 ( -1.452 -1.804 -3.693) 4.359 12.858 ( 0.113 0.116 0.954) 0.967 12.891 ( -0.061 -0.053 1.310) 1.312 13.164 ( 0.925 1.332 2.158) 2.700 13.195 ( -0.215 -0.453 2.388) 2.440 13.266 ( -0.461 -0.463 -0.622) 0.902 13.307 ( -0.880 -1.833 1.069) 2.298 13.394 ( -0.553 -0.421 -4.903) 4.952 13.433 ( 0.144 0.681 -5.815) 5.856 13.702 ( 0.730 0.454 7.501) 7.550 13.733 ( 0.846 1.370 6.309) 6.511 13.862 ( 4.994 4.595 -0.536) 6.808 13.950 ( 0.397 0.684 0.963) 1.246 14.054 ( 1.517 1.378 -2.143) 2.965 14.149 ( -5.503 -5.385 -2.642) 8.140 15.129 ( -1.189 0.376 1.905) 2.277 15.162 ( 0.807 0.353 1.706) 1.920 15.195 ( 1.247 -0.070 0.710) 1.436 15.217 ( -0.654 -1.660 1.935) 2.632 15.267 ( -0.591 0.996 -1.011) 1.537 15.302 ( 0.765 -0.430 -0.763) 1.163 15.744 ( -1.713 -1.249 1.984) 2.904 15.812 ( -1.405 -1.392 4.127) 4.577 15.894 ( 1.923 1.927 -6.458) 7.009 16.006 ( 2.157 2.469 -8.029) 8.673 16.139 ( 1.981 2.038 4.013) 4.917 16.239 ( -1.153 1.643 -0.265) 2.025 16.250 ( 1.331 -1.414 -0.656) 2.049 16.334 ( 2.490 2.495 2.068) 4.087 16.440 ( -3.257 -2.585 -0.896) 4.253 16.454 ( -2.969 -3.985 -1.140) 5.098 16.847 ( 8.917 8.530 3.761) 12.901 16.958 ( 1.853 1.339 3.064) 3.823 16.990 ( -0.253 -2.786 1.945) 3.407 17.071 ( -1.723 -0.045 1.747) 2.454 17.089 ( -0.239 0.598 3.391) 3.451 17.153 ( -3.189 0.348 1.262) 3.447 17.225 ( 0.722 -0.637 -2.945) 3.098 17.249 ( -1.190 -2.120 -2.777) 3.691 18.006 ( 1.966 1.367 1.452) 2.801 18.042 ( 2.110 -1.535 1.962) 3.265 18.064 ( -2.907 1.892 0.561) 3.514 18.122 ( -4.235 -0.315 3.204) 5.320 18.295 ( 5.910 1.242 -4.291) 7.408 18.318 ( 3.223 1.316 -4.339) 5.563 18.688 ( -5.948 -5.273 -2.744) 8.409 18.750 ( -5.107 -4.411 0.711) 6.786 18.879 ( -3.211 -2.798 -3.204) 5.329 18.922 ( -4.266 -3.902 0.120) 5.782 19.107 ( -0.188 -0.266 -9.819) 9.824 19.110 ( -0.270 -0.409 -7.935) 7.950 20.735 ( 1.109 1.863 6.670) 7.014 20.750 ( -0.345 0.648 7.787) 7.821 20.973 ( 4.808 3.154 -1.661) 5.985 21.088 ( -1.267 -3.133 2.096) 3.977 21.284 ( 0.319 1.344 -7.234) 7.364 21.321 ( -2.335 -1.773 -5.095) 5.878 21.584 ( 0.032 1.655 6.808) 7.007 21.589 ( 0.889 0.930 6.574) 6.699 21.736 ( 5.505 4.561 -1.016) 7.221 21.822 ( 0.742 -1.078 -0.927) 1.603 21.895 ( 0.204 1.296 -2.027) 2.414 21.979 ( -4.834 -4.659 -2.619) 7.206 ======================= Grid point 62 (11/11) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -1.985 -1.985 -1.985) 3.438 0.698 ( -1.985 -1.985 -1.985) 3.438 0.709 ( -2.842 -2.842 -2.842) 4.923 1.128 ( -0.091 -0.091 -0.091) 0.158 2.027 ( 4.901 4.901 4.901) 8.488 2.027 ( 4.901 4.901 4.901) 8.488 2.122 ( 1.869 1.869 1.869) 3.238 2.122 ( 1.869 1.869 1.869) 3.238 2.133 ( -3.499 -3.499 -3.499) 6.061 2.194 ( -1.562 -1.562 -1.562) 2.706 2.194 ( -1.562 -1.562 -1.562) 2.706 2.587 ( 3.019 3.019 3.019) 5.229 2.587 ( 3.019 3.019 3.019) 5.229 2.663 ( 2.959 2.959 2.959) 5.125 2.814 ( 4.125 4.125 4.125) 7.144 2.879 ( 2.881 2.881 2.881) 4.990 2.934 ( 0.896 0.896 0.896) 1.551 2.934 ( 0.896 0.896 0.896) 1.551 3.077 ( -6.330 -6.330 -6.330) 10.965 3.077 ( -6.330 -6.330 -6.330) 10.965 3.086 ( -2.743 -2.743 -2.743) 4.752 3.511 ( 2.120 2.120 2.120) 3.671 3.535 ( 0.112 0.112 0.112) 0.195 3.535 ( 0.112 0.112 0.112) 0.195 3.620 ( -0.411 -0.411 -0.411) 0.712 3.620 ( -0.411 -0.411 -0.411) 0.712 3.677 ( 4.054 4.054 4.054) 7.021 3.798 ( -2.507 -2.507 -2.507) 4.342 3.798 ( -2.507 -2.507 -2.507) 4.342 3.835 ( 5.962 5.962 5.962) 10.326 4.033 ( 1.628 1.628 1.628) 2.820 4.033 ( 1.628 1.628 1.628) 2.820 4.046 ( 4.337 4.337 4.337) 7.512 4.104 ( 1.364 1.364 1.364) 2.362 4.104 ( 1.364 1.364 1.364) 2.362 4.310 ( 1.175 1.175 1.175) 2.035 4.314 ( 0.919 0.919 0.919) 1.592 4.344 ( 3.018 3.018 3.018) 5.227 4.344 ( 3.018 3.018 3.018) 5.227 4.402 ( -0.883 -0.883 -0.883) 1.530 4.492 ( 2.303 2.303 2.303) 3.989 4.556 ( 0.204 0.204 0.204) 0.354 4.556 ( 0.204 0.204 0.204) 0.354 4.732 ( 0.381 0.381 0.381) 0.660 4.772 ( -2.751 -2.751 -2.751) 4.764 4.772 ( -2.751 -2.751 -2.751) 4.764 4.868 ( -0.393 -0.393 -0.393) 0.681 4.868 ( -0.393 -0.393 -0.393) 0.681 4.984 ( -5.749 -5.749 -5.749) 9.957 4.984 ( -5.749 -5.749 -5.749) 9.957 4.985 ( -3.823 -3.823 -3.823) 6.622 5.457 ( 2.217 2.217 2.217) 3.840 5.668 ( 2.464 2.464 2.464) 4.267 5.668 ( 2.464 2.464 2.464) 4.267 5.723 ( -0.399 -0.399 -0.399) 0.692 5.820 ( -1.092 -1.092 -1.092) 1.892 5.820 ( -1.092 -1.092 -1.092) 1.892 5.906 ( 0.799 0.799 0.799) 1.383 5.986 ( -6.005 -6.005 -6.005) 10.402 6.178 ( 3.064 3.064 3.064) 5.306 6.178 ( 3.064 3.064 3.064) 5.306 6.209 ( 0.184 0.184 0.184) 0.319 6.235 ( -1.010 -1.010 -1.010) 1.750 6.235 ( -1.010 -1.010 -1.010) 1.750 6.453 ( -3.625 -3.625 -3.625) 6.278 6.453 ( -3.625 -3.625 -3.625) 6.278 6.471 ( -5.572 -5.572 -5.572) 9.652 7.072 ( 4.538 4.538 4.538) 7.860 7.072 ( 4.538 4.538 4.538) 7.860 7.116 ( 2.618 2.618 2.618) 4.534 7.146 ( 0.484 0.484 0.484) 0.839 7.146 ( 0.484 0.484 0.484) 0.839 7.484 ( 4.028 4.028 4.028) 6.976 7.537 ( 4.378 4.378 4.378) 7.582 7.573 ( 0.167 0.167 0.167) 0.289 7.573 ( 0.167 0.167 0.167) 0.289 7.656 ( -2.156 -2.156 -2.156) 3.734 7.656 ( -2.156 -2.156 -2.156) 3.734 7.804 ( -5.100 -5.100 -5.100) 8.833 7.804 ( -5.100 -5.100 -5.100) 8.833 7.898 ( -8.397 -8.397 -8.397) 14.543 8.393 ( -0.969 -0.969 -0.969) 1.679 8.393 ( -0.969 -0.969 -0.969) 1.679 8.431 ( -2.995 -2.995 -2.995) 5.188 8.983 ( -3.378 -3.378 -3.378) 5.851 8.983 ( -3.378 -3.378 -3.378) 5.851 9.174 ( 0.157 0.157 0.157) 0.271 9.237 ( 6.566 6.566 6.566) 11.372 9.296 ( 3.530 3.530 3.530) 6.114 9.296 ( 3.530 3.530 3.530) 6.114 9.404 ( 0.996 0.996 0.996) 1.725 9.404 ( 0.996 0.996 0.996) 1.725 9.692 ( 6.134 6.134 6.134) 10.624 9.764 ( -0.993 -0.993 -0.993) 1.720 9.764 ( -0.993 -0.993 -0.993) 1.720 9.860 ( -5.358 -5.358 -5.358) 9.281 10.040 ( 1.456 1.456 1.456) 2.522 10.040 ( 1.456 1.456 1.456) 2.522 10.083 ( -2.006 -2.006 -2.006) 3.475 10.171 ( -1.250 -1.250 -1.250) 2.166 10.171 ( -1.250 -1.250 -1.250) 2.166 10.281 ( -6.034 -6.034 -6.034) 10.451 11.098 ( 4.347 4.347 4.347) 7.530 11.098 ( 4.347 4.347 4.347) 7.530 11.138 ( 2.096 2.096 2.096) 3.630 11.340 ( 5.142 5.142 5.142) 8.907 11.340 ( 5.142 5.142 5.142) 8.907 11.425 ( -0.227 -0.227 -0.227) 0.394 12.254 ( 0.387 0.387 0.387) 0.670 12.254 ( 0.387 0.387 0.387) 0.670 12.272 ( -0.747 -0.747 -0.747) 1.295 12.347 ( 0.566 0.566 0.566) 0.980 12.347 ( 0.566 0.566 0.566) 0.980 12.363 ( -0.102 -0.102 -0.102) 0.177 12.668 ( -1.840 -1.840 -1.840) 3.187 12.668 ( -1.840 -1.840 -1.840) 3.187 12.683 ( -2.149 -2.149 -2.149) 3.722 12.683 ( -2.149 -2.149 -2.149) 3.722 12.866 ( 0.057 0.057 0.057) 0.098 12.903 ( 0.114 0.114 0.114) 0.198 13.210 ( 1.765 1.765 1.765) 3.057 13.242 ( 0.190 0.190 0.190) 0.329 13.242 ( 0.190 0.190 0.190) 0.329 13.329 ( -0.762 -0.762 -0.762) 1.320 13.329 ( -0.762 -0.762 -0.762) 1.320 13.348 ( -1.510 -1.510 -1.510) 2.616 13.823 ( 2.921 2.921 2.921) 5.060 13.851 ( 2.436 2.436 2.436) 4.220 13.851 ( 2.436 2.436 2.436) 4.220 13.992 ( -0.107 -0.107 -0.107) 0.186 13.992 ( -0.107 -0.107 -0.107) 0.186 14.075 ( -4.171 -4.171 -4.171) 7.224 15.185 ( 1.608 1.608 1.608) 2.785 15.185 ( 1.608 1.608 1.608) 2.785 15.207 ( 0.888 0.888 0.888) 1.538 15.258 ( 0.035 0.035 0.035) 0.060 15.258 ( 0.035 0.035 0.035) 0.060 15.271 ( -1.097 -1.097 -1.097) 1.900 15.788 ( -0.739 -0.739 -0.739) 1.280 15.788 ( -0.739 -0.739 -0.739) 1.280 15.880 ( -0.784 -0.784 -0.784) 1.358 15.880 ( -0.784 -0.784 -0.784) 1.358 16.197 ( 1.435 1.435 1.435) 2.485 16.229 ( -0.602 -0.602 -0.602) 1.043 16.229 ( -0.602 -0.602 -0.602) 1.043 16.377 ( 1.869 1.869 1.869) 3.238 16.421 ( -1.183 -1.183 -1.183) 2.049 16.421 ( -1.183 -1.183 -1.183) 2.049 16.947 ( 5.326 5.326 5.326) 9.224 17.035 ( 2.638 2.638 2.638) 4.569 17.042 ( -0.088 -0.088 -0.088) 0.153 17.042 ( -0.088 -0.088 -0.088) 0.153 17.153 ( -1.223 -1.223 -1.223) 2.118 17.153 ( -1.223 -1.223 -1.223) 2.118 17.170 ( -0.985 -0.985 -0.985) 1.706 17.219 ( 1.201 1.201 1.201) 2.081 18.046 ( 2.087 2.087 2.087) 3.615 18.077 ( 0.530 0.530 0.530) 0.918 18.077 ( 0.530 0.530 0.530) 0.918 18.206 ( 1.217 1.217 1.217) 2.108 18.236 ( -0.315 -0.315 -0.315) 0.546 18.236 ( -0.315 -0.315 -0.315) 0.546 18.602 ( -4.912 -4.912 -4.912) 8.507 18.761 ( -2.700 -2.700 -2.700) 4.676 18.761 ( -2.700 -2.700 -2.700) 4.676 18.924 ( -2.634 -2.634 -2.634) 4.562 18.924 ( -2.634 -2.634 -2.634) 4.562 19.007 ( -1.717 -1.717 -1.717) 2.974 20.862 ( 4.542 4.542 4.542) 7.867 20.927 ( 2.749 2.749 2.749) 4.761 20.927 ( 2.749 2.749 2.749) 4.761 21.136 ( -1.813 -1.813 -1.813) 3.140 21.136 ( -1.813 -1.813 -1.813) 3.140 21.222 ( -4.676 -4.676 -4.676) 8.099 21.691 ( 2.875 2.875 2.875) 4.980 21.719 ( 2.486 2.486 2.486) 4.306 21.719 ( 2.486 2.486 2.486) 4.306 21.834 ( -0.601 -0.601 -0.601) 1.040 21.834 ( -0.601 -0.601 -0.601) 1.040 21.909 ( -3.909 -3.909 -3.909) 6.770 =================== 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 3/22500 10.0 73.808 73.808 73.808 0.000 0.000 0.000 3/22500 20.0 21.817 21.817 21.817 0.000 0.000 0.000 3/22500 30.0 12.119 12.119 12.119 0.000 0.000 0.000 3/22500 40.0 8.297 8.297 8.297 0.000 0.000 0.000 3/22500 50.0 6.291 6.291 6.291 0.000 0.000 0.000 3/22500 60.0 5.061 5.061 5.061 0.000 0.000 0.000 3/22500 70.0 4.235 4.235 4.235 0.000 0.000 0.000 3/22500 80.0 3.645 3.645 3.645 0.000 0.000 0.000 3/22500 90.0 3.204 3.204 3.204 0.000 0.000 0.000 3/22500 100.0 2.862 2.862 2.862 0.000 0.000 0.000 3/22500 110.0 2.588 2.588 2.588 0.000 0.000 0.000 3/22500 120.0 2.364 2.364 2.364 0.000 0.000 0.000 3/22500 130.0 2.178 2.178 2.178 0.000 0.000 0.000 3/22500 140.0 2.020 2.020 2.020 0.000 0.000 0.000 3/22500 150.0 1.884 1.884 1.884 0.000 0.000 0.000 3/22500 160.0 1.766 1.766 1.766 0.000 0.000 0.000 3/22500 170.0 1.662 1.662 1.662 0.000 0.000 0.000 3/22500 180.0 1.570 1.570 1.570 0.000 0.000 0.000 3/22500 190.0 1.488 1.488 1.488 0.000 0.000 0.000 3/22500 200.0 1.414 1.414 1.414 0.000 0.000 0.000 3/22500 210.0 1.347 1.347 1.347 0.000 0.000 0.000 3/22500 220.0 1.287 1.287 1.287 0.000 0.000 0.000 3/22500 230.0 1.232 1.232 1.232 0.000 0.000 0.000 3/22500 240.0 1.181 1.181 1.181 0.000 0.000 0.000 3/22500 250.0 1.135 1.135 1.135 0.000 0.000 0.000 3/22500 260.0 1.092 1.092 1.092 0.000 0.000 0.000 3/22500 270.0 1.052 1.052 1.052 0.000 0.000 0.000 3/22500 280.0 1.015 1.015 1.015 0.000 0.000 0.000 3/22500 290.0 0.981 0.981 0.981 0.000 0.000 0.000 3/22500 300.0 0.948 0.948 0.948 0.000 0.000 0.000 3/22500 310.0 0.918 0.918 0.918 0.000 0.000 0.000 3/22500 320.0 0.890 0.890 0.890 0.000 0.000 0.000 3/22500 330.0 0.863 0.863 0.863 0.000 0.000 0.000 3/22500 340.0 0.838 0.838 0.838 0.000 0.000 0.000 3/22500 350.0 0.815 0.815 0.815 0.000 0.000 0.000 3/22500 360.0 0.793 0.793 0.793 0.000 0.000 0.000 3/22500 370.0 0.771 0.771 0.771 0.000 0.000 0.000 3/22500 380.0 0.751 0.751 0.751 0.000 0.000 0.000 3/22500 390.0 0.732 0.732 0.732 0.000 0.000 0.000 3/22500 400.0 0.714 0.714 0.714 0.000 0.000 0.000 3/22500 410.0 0.697 0.697 0.697 0.000 0.000 0.000 3/22500 420.0 0.681 0.681 0.681 0.000 0.000 0.000 3/22500 430.0 0.665 0.665 0.665 0.000 0.000 0.000 3/22500 440.0 0.650 0.650 0.650 0.000 0.000 0.000 3/22500 450.0 0.636 0.636 0.636 0.000 0.000 0.000 3/22500 460.0 0.622 0.622 0.622 0.000 0.000 0.000 3/22500 470.0 0.609 0.609 0.609 0.000 0.000 0.000 3/22500 480.0 0.597 0.597 0.597 0.000 0.000 0.000 3/22500 490.0 0.585 0.585 0.585 0.000 0.000 0.000 3/22500 500.0 0.573 0.573 0.573 0.000 0.000 0.000 3/22500 510.0 0.562 0.562 0.562 0.000 0.000 0.000 3/22500 520.0 0.551 0.551 0.551 0.000 0.000 0.000 3/22500 530.0 0.541 0.541 0.541 0.000 0.000 0.000 3/22500 540.0 0.531 0.531 0.531 0.000 0.000 0.000 3/22500 550.0 0.522 0.522 0.522 0.000 0.000 0.000 3/22500 560.0 0.512 0.512 0.512 0.000 0.000 0.000 3/22500 570.0 0.503 0.503 0.503 0.000 0.000 0.000 3/22500 580.0 0.495 0.495 0.495 0.000 0.000 0.000 3/22500 590.0 0.487 0.487 0.487 0.000 0.000 0.000 3/22500 600.0 0.478 0.478 0.478 0.000 0.000 0.000 3/22500 610.0 0.471 0.471 0.471 0.000 0.000 0.000 3/22500 620.0 0.463 0.463 0.463 0.000 0.000 0.000 3/22500 630.0 0.456 0.456 0.456 0.000 0.000 0.000 3/22500 640.0 0.449 0.449 0.449 0.000 0.000 0.000 3/22500 650.0 0.442 0.442 0.442 0.000 0.000 0.000 3/22500 660.0 0.435 0.435 0.435 0.000 0.000 0.000 3/22500 670.0 0.429 0.429 0.429 0.000 0.000 0.000 3/22500 680.0 0.423 0.423 0.423 0.000 0.000 0.000 3/22500 690.0 0.417 0.417 0.417 0.000 0.000 0.000 3/22500 700.0 0.411 0.411 0.411 0.000 0.000 0.000 3/22500 710.0 0.405 0.405 0.405 0.000 0.000 0.000 3/22500 720.0 0.399 0.399 0.399 0.000 0.000 0.000 3/22500 730.0 0.394 0.394 0.394 0.000 0.000 0.000 3/22500 740.0 0.389 0.389 0.389 0.000 0.000 0.000 3/22500 750.0 0.383 0.383 0.383 0.000 0.000 0.000 3/22500 760.0 0.378 0.378 0.378 0.000 0.000 0.000 3/22500 770.0 0.374 0.374 0.374 0.000 0.000 0.000 3/22500 780.0 0.369 0.369 0.369 0.000 0.000 0.000 3/22500 790.0 0.364 0.364 0.364 0.000 0.000 0.000 3/22500 800.0 0.360 0.360 0.360 0.000 0.000 0.000 3/22500 810.0 0.355 0.355 0.355 0.000 0.000 0.000 3/22500 820.0 0.351 0.351 0.351 0.000 0.000 0.000 3/22500 830.0 0.347 0.347 0.347 0.000 0.000 0.000 3/22500 840.0 0.343 0.343 0.343 0.000 0.000 0.000 3/22500 850.0 0.339 0.339 0.339 0.000 0.000 0.000 3/22500 860.0 0.335 0.335 0.335 0.000 0.000 0.000 3/22500 870.0 0.331 0.331 0.331 0.000 0.000 0.000 3/22500 880.0 0.327 0.327 0.327 0.000 0.000 0.000 3/22500 890.0 0.323 0.323 0.323 0.000 0.000 0.000 3/22500 900.0 0.320 0.320 0.320 0.000 0.000 0.000 3/22500 910.0 0.316 0.316 0.316 0.000 0.000 0.000 3/22500 920.0 0.313 0.313 0.313 0.000 0.000 0.000 3/22500 930.0 0.310 0.310 0.310 0.000 0.000 0.000 3/22500 940.0 0.306 0.306 0.306 0.000 0.000 0.000 3/22500 950.0 0.303 0.303 0.303 0.000 0.000 0.000 3/22500 960.0 0.300 0.300 0.300 0.000 0.000 0.000 3/22500 970.0 0.297 0.297 0.297 0.000 0.000 0.000 3/22500 980.0 0.294 0.294 0.294 0.000 0.000 0.000 3/22500 990.0 0.291 0.291 0.291 0.000 0.000 0.000 3/22500 1000.0 0.288 0.288 0.288 0.000 0.000 0.000 3/22500 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:49:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|