----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:39:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.460627770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460627770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460627770000000 Atomic positions (fractional): *1 S 0.65295745970930 0.90061884647654 0.61177102294429 32.065 2 S 0.65295745970930 0.09938115352346 0.38822897705571 32.065 3 S 0.90061884647654 0.61177102294429 0.65295745970930 32.065 4 S 0.09938115352346 0.61177102294429 0.34704254029070 32.065 5 S 0.61177102294429 0.65295745970930 0.90061884647654 32.065 6 S 0.38822897705571 0.34704254029070 0.90061884647654 32.065 7 S 0.84704254029070 0.88822897705571 0.40061884647654 32.065 8 S 0.84704254029070 0.11177102294429 0.59938115352346 32.065 9 S 0.15295745970930 0.88822897705571 0.59938115352346 32.065 10 S 0.11177102294429 0.59938115352346 0.84704254029070 32.065 11 S 0.59938115352346 0.15295745970930 0.88822897705571 32.065 12 S 0.59938115352346 0.84704254029070 0.11177102294429 32.065 13 S 0.88822897705571 0.40061884647654 0.84704254029070 32.065 14 S 0.40061884647654 0.84704254029070 0.88822897705571 32.065 15 S 0.88822897705571 0.59938115352346 0.15295745970930 32.065 16 S 0.11177102294429 0.40061884647654 0.15295745970930 32.065 17 S 0.40061884647654 0.15295745970930 0.11177102294429 32.065 18 S 0.38822897705571 0.65295745970930 0.09938115352346 32.065 19 S 0.61177102294429 0.34704254029070 0.09938115352346 32.065 20 S 0.90061884647654 0.38822897705571 0.34704254029070 32.065 21 S 0.09938115352346 0.38822897705571 0.65295745970930 32.065 22 S 0.34704254029070 0.09938115352346 0.61177102294429 32.065 23 S 0.34704254029070 0.90061884647654 0.38822897705571 32.065 24 S 0.15295745970930 0.11177102294429 0.40061884647654 32.065 *25 S 0.89728630330354 0.89728630330354 0.89728630330354 32.065 26 S 0.60271369669646 0.39728630330354 0.60271369669646 32.065 27 S 0.39728630330354 0.60271369669646 0.60271369669646 32.065 28 S 0.60271369669646 0.60271369669646 0.39728630330354 32.065 29 S 0.89728630330354 0.10271369669646 0.10271369669646 32.065 30 S 0.10271369669646 0.10271369669646 0.89728630330354 32.065 31 S 0.10271369669646 0.89728630330354 0.10271369669646 32.065 32 S 0.39728630330354 0.39728630330354 0.39728630330354 32.065 *33 Rb 0.91515855757033 0.86301609906577 0.65219442446085 85.468 34 Rb 0.91515855757033 0.13698390093423 0.34780557553915 85.468 35 Rb 0.86301609906577 0.65219442446085 0.91515855757033 85.468 36 Rb 0.13698390093423 0.65219442446085 0.08484144242968 85.468 37 Rb 0.65219442446085 0.91515855757033 0.86301609906577 85.468 38 Rb 0.34780557553915 0.08484144242968 0.86301609906577 85.468 39 Rb 0.58484144242967 0.84780557553915 0.36301609906577 85.468 40 Rb 0.58484144242967 0.15219442446085 0.63698390093423 85.468 41 Rb 0.41515855757032 0.84780557553915 0.63698390093423 85.468 42 Rb 0.15219442446085 0.63698390093423 0.58484144242967 85.468 43 Rb 0.63698390093423 0.41515855757032 0.84780557553915 85.468 44 Rb 0.63698390093423 0.58484144242967 0.15219442446085 85.468 45 Rb 0.84780557553915 0.36301609906577 0.58484144242967 85.468 46 Rb 0.36301609906577 0.58484144242967 0.84780557553915 85.468 47 Rb 0.84780557553915 0.63698390093423 0.41515855757032 85.468 48 Rb 0.15219442446085 0.36301609906577 0.41515855757032 85.468 49 Rb 0.36301609906577 0.41515855757032 0.15219442446085 85.468 50 Rb 0.34780557553915 0.91515855757033 0.13698390093423 85.468 51 Rb 0.65219442446085 0.08484144242968 0.13698390093423 85.468 52 Rb 0.86301609906577 0.34780557553915 0.08484144242968 85.468 53 Rb 0.13698390093423 0.34780557553915 0.91515855757033 85.468 54 Rb 0.08484144242968 0.13698390093423 0.65219442446085 85.468 55 Rb 0.08484144242968 0.86301609906577 0.34780557553915 85.468 56 Rb 0.41515855757032 0.15219442446085 0.36301609906577 85.468 *57 Rb 0.15341333085842 0.15341333085842 0.15341333085842 85.468 58 Rb 0.34658666914158 0.65341333085842 0.34658666914158 85.468 59 Rb 0.65341333085842 0.34658666914158 0.34658666914158 85.468 60 Rb 0.34658666914158 0.34658666914158 0.65341333085842 85.468 61 Rb 0.15341333085842 0.84658666914158 0.84658666914158 85.468 62 Rb 0.84658666914158 0.84658666914158 0.15341333085842 85.468 63 Rb 0.84658666914158 0.15341333085842 0.84658666914158 85.468 64 Rb 0.65341333085842 0.65341333085842 0.65341333085842 85.468 *65 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 66 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 67 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 68 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 69 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 70 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 *71 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 72 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.460627770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460627770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460627770000000 Atomic positions (fractional): *1 S 0.65295745970930 0.90061884647654 0.61177102294429 32.065 > 1 2 S 0.65295745970930 0.09938115352346 0.38822897705571 32.065 > 2 3 S 0.90061884647654 0.61177102294429 0.65295745970930 32.065 > 3 4 S 0.09938115352346 0.61177102294429 0.34704254029070 32.065 > 4 5 S 0.61177102294429 0.65295745970930 0.90061884647654 32.065 > 5 6 S 0.38822897705571 0.34704254029070 0.90061884647654 32.065 > 6 7 S 0.84704254029070 0.88822897705571 0.40061884647654 32.065 > 7 8 S 0.84704254029070 0.11177102294429 0.59938115352346 32.065 > 8 9 S 0.15295745970930 0.88822897705571 0.59938115352346 32.065 > 9 10 S 0.11177102294429 0.59938115352346 0.84704254029070 32.065 > 10 11 S 0.59938115352346 0.15295745970930 0.88822897705571 32.065 > 11 12 S 0.59938115352346 0.84704254029070 0.11177102294429 32.065 > 12 13 S 0.88822897705571 0.40061884647654 0.84704254029070 32.065 > 13 14 S 0.40061884647654 0.84704254029070 0.88822897705571 32.065 > 14 15 S 0.88822897705571 0.59938115352346 0.15295745970930 32.065 > 15 16 S 0.11177102294429 0.40061884647654 0.15295745970930 32.065 > 16 17 S 0.40061884647654 0.15295745970930 0.11177102294429 32.065 > 17 18 S 0.38822897705571 0.65295745970930 0.09938115352346 32.065 > 18 19 S 0.61177102294429 0.34704254029070 0.09938115352346 32.065 > 19 20 S 0.90061884647654 0.38822897705571 0.34704254029070 32.065 > 20 21 S 0.09938115352346 0.38822897705571 0.65295745970930 32.065 > 21 22 S 0.34704254029070 0.09938115352346 0.61177102294429 32.065 > 22 23 S 0.34704254029070 0.90061884647654 0.38822897705571 32.065 > 23 24 S 0.15295745970930 0.11177102294429 0.40061884647654 32.065 > 24 *25 S 0.89728630330354 0.89728630330354 0.89728630330354 32.065 > 25 26 S 0.60271369669646 0.39728630330354 0.60271369669646 32.065 > 26 27 S 0.39728630330354 0.60271369669646 0.60271369669646 32.065 > 27 28 S 0.60271369669646 0.60271369669646 0.39728630330354 32.065 > 28 29 S 0.89728630330354 0.10271369669646 0.10271369669646 32.065 > 29 30 S 0.10271369669646 0.10271369669646 0.89728630330354 32.065 > 30 31 S 0.10271369669646 0.89728630330354 0.10271369669646 32.065 > 31 32 S 0.39728630330354 0.39728630330354 0.39728630330354 32.065 > 32 *33 Rb 0.91515855757033 0.86301609906577 0.65219442446085 85.468 > 33 34 Rb 0.91515855757033 0.13698390093423 0.34780557553915 85.468 > 34 35 Rb 0.86301609906577 0.65219442446085 0.91515855757033 85.468 > 35 36 Rb 0.13698390093423 0.65219442446085 0.08484144242968 85.468 > 36 37 Rb 0.65219442446085 0.91515855757033 0.86301609906577 85.468 > 37 38 Rb 0.34780557553915 0.08484144242968 0.86301609906577 85.468 > 38 39 Rb 0.58484144242967 0.84780557553915 0.36301609906577 85.468 > 39 40 Rb 0.58484144242967 0.15219442446085 0.63698390093423 85.468 > 40 41 Rb 0.41515855757032 0.84780557553915 0.63698390093423 85.468 > 41 42 Rb 0.15219442446085 0.63698390093423 0.58484144242967 85.468 > 42 43 Rb 0.63698390093423 0.41515855757032 0.84780557553915 85.468 > 43 44 Rb 0.63698390093423 0.58484144242967 0.15219442446085 85.468 > 44 45 Rb 0.84780557553915 0.36301609906577 0.58484144242967 85.468 > 45 46 Rb 0.36301609906577 0.58484144242967 0.84780557553915 85.468 > 46 47 Rb 0.84780557553915 0.63698390093423 0.41515855757032 85.468 > 47 48 Rb 0.15219442446085 0.36301609906577 0.41515855757032 85.468 > 48 49 Rb 0.36301609906577 0.41515855757032 0.15219442446085 85.468 > 49 50 Rb 0.34780557553915 0.91515855757033 0.13698390093423 85.468 > 50 51 Rb 0.65219442446085 0.08484144242968 0.13698390093423 85.468 > 51 52 Rb 0.86301609906577 0.34780557553915 0.08484144242968 85.468 > 52 53 Rb 0.13698390093423 0.34780557553915 0.91515855757033 85.468 > 53 54 Rb 0.08484144242968 0.13698390093423 0.65219442446085 85.468 > 54 55 Rb 0.08484144242968 0.86301609906577 0.34780557553915 85.468 > 55 56 Rb 0.41515855757032 0.15219442446085 0.36301609906577 85.468 > 56 *57 Rb 0.15341333085842 0.15341333085842 0.15341333085842 85.468 > 57 58 Rb 0.34658666914158 0.65341333085842 0.34658666914158 85.468 > 58 59 Rb 0.65341333085842 0.34658666914158 0.34658666914158 85.468 > 59 60 Rb 0.34658666914158 0.34658666914158 0.65341333085842 85.468 > 60 61 Rb 0.15341333085842 0.84658666914158 0.84658666914158 85.468 > 61 62 Rb 0.84658666914158 0.84658666914158 0.15341333085842 85.468 > 62 63 Rb 0.84658666914158 0.15341333085842 0.84658666914158 85.468 > 63 64 Rb 0.65341333085842 0.65341333085842 0.65341333085842 85.468 > 64 *65 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 65 66 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 66 67 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 67 68 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 68 69 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 69 70 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 70 *71 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 71 72 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.460627770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460627770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460627770000000 Atomic positions (fractional): *1 S 0.65295745970930 0.90061884647654 0.61177102294429 32.065 > 1 2 S 0.65295745970930 0.09938115352346 0.38822897705571 32.065 > 2 3 S 0.90061884647654 0.61177102294429 0.65295745970930 32.065 > 3 4 S 0.09938115352346 0.61177102294429 0.34704254029070 32.065 > 4 5 S 0.61177102294429 0.65295745970930 0.90061884647654 32.065 > 5 6 S 0.38822897705571 0.34704254029070 0.90061884647654 32.065 > 6 7 S 0.84704254029070 0.88822897705571 0.40061884647654 32.065 > 7 8 S 0.84704254029070 0.11177102294429 0.59938115352346 32.065 > 8 9 S 0.15295745970930 0.88822897705571 0.59938115352346 32.065 > 9 10 S 0.11177102294429 0.59938115352346 0.84704254029070 32.065 > 10 11 S 0.59938115352346 0.15295745970930 0.88822897705571 32.065 > 11 12 S 0.59938115352346 0.84704254029070 0.11177102294429 32.065 > 12 13 S 0.88822897705571 0.40061884647654 0.84704254029070 32.065 > 13 14 S 0.40061884647654 0.84704254029070 0.88822897705571 32.065 > 14 15 S 0.88822897705571 0.59938115352346 0.15295745970930 32.065 > 15 16 S 0.11177102294429 0.40061884647654 0.15295745970930 32.065 > 16 17 S 0.40061884647654 0.15295745970930 0.11177102294429 32.065 > 17 18 S 0.38822897705571 0.65295745970930 0.09938115352346 32.065 > 18 19 S 0.61177102294429 0.34704254029070 0.09938115352346 32.065 > 19 20 S 0.90061884647654 0.38822897705571 0.34704254029070 32.065 > 20 21 S 0.09938115352346 0.38822897705571 0.65295745970930 32.065 > 21 22 S 0.34704254029070 0.09938115352346 0.61177102294429 32.065 > 22 23 S 0.34704254029070 0.90061884647654 0.38822897705571 32.065 > 23 24 S 0.15295745970930 0.11177102294429 0.40061884647654 32.065 > 24 *25 S 0.89728630330354 0.89728630330354 0.89728630330354 32.065 > 25 26 S 0.60271369669646 0.39728630330354 0.60271369669646 32.065 > 26 27 S 0.39728630330354 0.60271369669646 0.60271369669646 32.065 > 27 28 S 0.60271369669646 0.60271369669646 0.39728630330354 32.065 > 28 29 S 0.89728630330354 0.10271369669646 0.10271369669646 32.065 > 29 30 S 0.10271369669646 0.10271369669646 0.89728630330354 32.065 > 30 31 S 0.10271369669646 0.89728630330354 0.10271369669646 32.065 > 31 32 S 0.39728630330354 0.39728630330354 0.39728630330354 32.065 > 32 *33 Rb 0.91515855757033 0.86301609906577 0.65219442446085 85.468 > 33 34 Rb 0.91515855757033 0.13698390093423 0.34780557553915 85.468 > 34 35 Rb 0.86301609906577 0.65219442446085 0.91515855757033 85.468 > 35 36 Rb 0.13698390093423 0.65219442446085 0.08484144242968 85.468 > 36 37 Rb 0.65219442446085 0.91515855757033 0.86301609906577 85.468 > 37 38 Rb 0.34780557553915 0.08484144242968 0.86301609906577 85.468 > 38 39 Rb 0.58484144242967 0.84780557553915 0.36301609906577 85.468 > 39 40 Rb 0.58484144242967 0.15219442446085 0.63698390093423 85.468 > 40 41 Rb 0.41515855757032 0.84780557553915 0.63698390093423 85.468 > 41 42 Rb 0.15219442446085 0.63698390093423 0.58484144242967 85.468 > 42 43 Rb 0.63698390093423 0.41515855757032 0.84780557553915 85.468 > 43 44 Rb 0.63698390093423 0.58484144242967 0.15219442446085 85.468 > 44 45 Rb 0.84780557553915 0.36301609906577 0.58484144242967 85.468 > 45 46 Rb 0.36301609906577 0.58484144242967 0.84780557553915 85.468 > 46 47 Rb 0.84780557553915 0.63698390093423 0.41515855757032 85.468 > 47 48 Rb 0.15219442446085 0.36301609906577 0.41515855757032 85.468 > 48 49 Rb 0.36301609906577 0.41515855757032 0.15219442446085 85.468 > 49 50 Rb 0.34780557553915 0.91515855757033 0.13698390093423 85.468 > 50 51 Rb 0.65219442446085 0.08484144242968 0.13698390093423 85.468 > 51 52 Rb 0.86301609906577 0.34780557553915 0.08484144242968 85.468 > 52 53 Rb 0.13698390093423 0.34780557553915 0.91515855757033 85.468 > 53 54 Rb 0.08484144242968 0.13698390093423 0.65219442446085 85.468 > 54 55 Rb 0.08484144242968 0.86301609906577 0.34780557553915 85.468 > 55 56 Rb 0.41515855757032 0.15219442446085 0.36301609906577 85.468 > 56 *57 Rb 0.15341333085842 0.15341333085842 0.15341333085842 85.468 > 57 58 Rb 0.34658666914158 0.65341333085842 0.34658666914158 85.468 > 58 59 Rb 0.65341333085842 0.34658666914158 0.34658666914158 85.468 > 59 60 Rb 0.34658666914158 0.34658666914158 0.65341333085842 85.468 > 60 61 Rb 0.15341333085842 0.84658666914158 0.84658666914158 85.468 > 61 62 Rb 0.84658666914158 0.84658666914158 0.15341333085842 85.468 > 62 63 Rb 0.84658666914158 0.15341333085842 0.84658666914158 85.468 > 63 64 Rb 0.65341333085842 0.65341333085842 0.65341333085842 85.468 > 64 *65 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 65 66 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 66 67 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 67 68 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 68 69 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 69 70 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 70 *71 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 71 72 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7059760 0.0000000 0.0000000 0.0000000 3.7059760 0.0000000 0.0000000 0.0000000 3.7059760 -------------------------- Born effective charges -------------------------- 1 S -1.7980277 -0.3993795 0.4184801 -0.3838812 -1.8134796 0.4069020 0.3731890 0.4671570 -1.9225482 2 S -1.7980277 0.3993795 -0.4184801 0.3838812 -1.8134796 0.4069020 -0.3731890 0.4671570 -1.9225482 3 S -1.8134796 0.4069020 -0.3838812 0.4671570 -1.9225482 0.3731890 -0.3993795 0.4184801 -1.7980277 4 S -1.8134796 -0.4069020 -0.3838812 -0.4671570 -1.9225482 -0.3731890 -0.3993795 -0.4184801 -1.7980277 5 S -1.9225482 0.3731890 0.4671570 0.4184801 -1.7980277 -0.3993795 0.4069020 -0.3838812 -1.8134796 6 S -1.9225482 0.3731890 -0.4671570 0.4184801 -1.7980277 0.3993795 -0.4069020 0.3838812 -1.8134796 7 S -1.7980277 0.4184801 0.3993795 0.3731890 -1.9225482 -0.4671570 0.3838812 -0.4069020 -1.8134796 8 S -1.7980277 -0.4184801 -0.3993795 -0.3731890 -1.9225482 -0.4671570 -0.3838812 -0.4069020 -1.8134796 9 S -1.7980277 -0.4184801 0.3993795 -0.3731890 -1.9225482 0.4671570 0.3838812 0.4069020 -1.8134796 10 S -1.9225482 -0.4671570 -0.3731890 -0.4069020 -1.8134796 -0.3838812 -0.4184801 -0.3993795 -1.7980277 11 S -1.8134796 0.3838812 0.4069020 0.3993795 -1.7980277 -0.4184801 0.4671570 -0.3731890 -1.9225482 12 S -1.8134796 -0.3838812 -0.4069020 -0.3993795 -1.7980277 -0.4184801 -0.4671570 -0.3731890 -1.9225482 13 S -1.9225482 -0.4671570 0.3731890 -0.4069020 -1.8134796 0.3838812 0.4184801 0.3993795 -1.7980277 14 S -1.8134796 0.3838812 -0.4069020 0.3993795 -1.7980277 0.4184801 -0.4671570 0.3731890 -1.9225482 15 S -1.9225482 0.4671570 -0.3731890 0.4069020 -1.8134796 0.3838812 -0.4184801 0.3993795 -1.7980277 16 S -1.9225482 0.4671570 0.3731890 0.4069020 -1.8134796 -0.3838812 0.4184801 -0.3993795 -1.7980277 17 S -1.8134796 -0.3838812 0.4069020 -0.3993795 -1.7980277 0.4184801 0.4671570 0.3731890 -1.9225482 18 S -1.9225482 -0.3731890 0.4671570 -0.4184801 -1.7980277 0.3993795 0.4069020 0.3838812 -1.8134796 19 S -1.9225482 -0.3731890 -0.4671570 -0.4184801 -1.7980277 -0.3993795 -0.4069020 -0.3838812 -1.8134796 20 S -1.8134796 -0.4069020 0.3838812 -0.4671570 -1.9225482 0.3731890 0.3993795 0.4184801 -1.7980277 21 S -1.8134796 0.4069020 0.3838812 0.4671570 -1.9225482 -0.3731890 0.3993795 -0.4184801 -1.7980277 22 S -1.7980277 -0.3993795 -0.4184801 -0.3838812 -1.8134796 -0.4069020 -0.3731890 -0.4671570 -1.9225482 23 S -1.7980277 0.3993795 0.4184801 0.3838812 -1.8134796 -0.4069020 0.3731890 -0.4671570 -1.9225482 24 S -1.7980277 0.4184801 -0.3993795 0.3731890 -1.9225482 0.4671570 -0.3838812 0.4069020 -1.8134796 25 S -1.7988647 -0.3546252 -0.3754034 -0.3754034 -1.7988647 -0.3546252 -0.3546252 -0.3754034 -1.7988647 26 S -1.7988647 0.3754034 -0.3546252 0.3546252 -1.7988647 0.3754034 -0.3754034 0.3546252 -1.7988647 27 S -1.7988647 0.3754034 0.3546252 0.3546252 -1.7988647 -0.3754034 0.3754034 -0.3546252 -1.7988647 28 S -1.7988647 -0.3754034 0.3546252 -0.3546252 -1.7988647 0.3754034 0.3754034 0.3546252 -1.7988647 29 S -1.7988647 0.3546252 0.3754034 0.3754034 -1.7988647 -0.3546252 0.3546252 -0.3754034 -1.7988647 30 S -1.7988647 -0.3546252 0.3754034 -0.3754034 -1.7988647 0.3546252 0.3546252 0.3754034 -1.7988647 31 S -1.7988647 0.3546252 -0.3754034 0.3754034 -1.7988647 0.3546252 -0.3546252 0.3754034 -1.7988647 32 S -1.7988647 -0.3754034 -0.3546252 -0.3546252 -1.7988647 -0.3754034 -0.3754034 -0.3546252 -1.7988647 33 Rb 1.1892833 -0.1637642 0.1502855 -0.0259019 1.2012770 -0.0304555 -0.0144663 -0.1491362 1.2352694 34 Rb 1.1892833 0.1637642 -0.1502855 0.0259019 1.2012770 -0.0304555 0.0144663 -0.1491362 1.2352694 35 Rb 1.2012770 -0.0304555 -0.0259019 -0.1491362 1.2352694 -0.0144663 -0.1637642 0.1502855 1.1892833 36 Rb 1.2012770 0.0304555 -0.0259019 0.1491362 1.2352694 0.0144663 -0.1637642 -0.1502855 1.1892833 37 Rb 1.2352694 -0.0144663 -0.1491362 0.1502855 1.1892833 -0.1637642 -0.0304555 -0.0259019 1.2012770 38 Rb 1.2352694 -0.0144663 0.1491362 0.1502855 1.1892833 0.1637642 0.0304555 0.0259019 1.2012770 39 Rb 1.1892833 0.1502855 0.1637642 -0.0144663 1.2352694 0.1491362 0.0259019 0.0304555 1.2012770 40 Rb 1.1892833 -0.1502855 -0.1637642 0.0144663 1.2352694 0.1491362 -0.0259019 0.0304555 1.2012770 41 Rb 1.1892833 -0.1502855 0.1637642 0.0144663 1.2352694 -0.1491362 0.0259019 -0.0304555 1.2012770 42 Rb 1.2352694 0.1491362 0.0144663 0.0304555 1.2012770 -0.0259019 -0.1502855 -0.1637642 1.1892833 43 Rb 1.2012770 0.0259019 -0.0304555 0.1637642 1.1892833 -0.1502855 -0.1491362 0.0144663 1.2352694 44 Rb 1.2012770 -0.0259019 0.0304555 -0.1637642 1.1892833 -0.1502855 0.1491362 0.0144663 1.2352694 45 Rb 1.2352694 0.1491362 -0.0144663 0.0304555 1.2012770 0.0259019 0.1502855 0.1637642 1.1892833 46 Rb 1.2012770 0.0259019 0.0304555 0.1637642 1.1892833 0.1502855 0.1491362 -0.0144663 1.2352694 47 Rb 1.2352694 -0.1491362 0.0144663 -0.0304555 1.2012770 0.0259019 -0.1502855 0.1637642 1.1892833 48 Rb 1.2352694 -0.1491362 -0.0144663 -0.0304555 1.2012770 -0.0259019 0.1502855 -0.1637642 1.1892833 49 Rb 1.2012770 -0.0259019 -0.0304555 -0.1637642 1.1892833 0.1502855 -0.1491362 -0.0144663 1.2352694 50 Rb 1.2352694 0.0144663 -0.1491362 -0.1502855 1.1892833 0.1637642 -0.0304555 0.0259019 1.2012770 51 Rb 1.2352694 0.0144663 0.1491362 -0.1502855 1.1892833 -0.1637642 0.0304555 -0.0259019 1.2012770 52 Rb 1.2012770 0.0304555 0.0259019 0.1491362 1.2352694 -0.0144663 0.1637642 0.1502855 1.1892833 53 Rb 1.2012770 -0.0304555 0.0259019 -0.1491362 1.2352694 0.0144663 0.1637642 -0.1502855 1.1892833 54 Rb 1.1892833 -0.1637642 -0.1502855 -0.0259019 1.2012770 0.0304555 0.0144663 0.1491362 1.2352694 55 Rb 1.1892833 0.1637642 0.1502855 0.0259019 1.2012770 0.0304555 -0.0144663 0.1491362 1.2352694 56 Rb 1.1892833 0.1502855 -0.1637642 -0.0144663 1.2352694 -0.1491362 -0.0259019 -0.0304555 1.2012770 57 Rb 1.2280275 0.0083601 0.1575805 0.1575805 1.2280275 0.0083601 0.0083601 0.1575805 1.2280275 58 Rb 1.2280275 -0.1575805 0.0083601 -0.0083601 1.2280275 -0.1575805 0.1575805 -0.0083601 1.2280275 59 Rb 1.2280275 -0.1575805 -0.0083601 -0.0083601 1.2280275 0.1575805 -0.1575805 0.0083601 1.2280275 60 Rb 1.2280275 0.1575805 -0.0083601 0.0083601 1.2280275 -0.1575805 -0.1575805 -0.0083601 1.2280275 61 Rb 1.2280275 -0.0083601 -0.1575805 -0.1575805 1.2280275 0.0083601 -0.0083601 0.1575805 1.2280275 62 Rb 1.2280275 0.0083601 -0.1575805 0.1575805 1.2280275 -0.0083601 -0.0083601 -0.1575805 1.2280275 63 Rb 1.2280275 -0.0083601 0.1575805 -0.1575805 1.2280275 -0.0083601 0.0083601 -0.1575805 1.2280275 64 Rb 1.2280275 0.1575805 0.0083601 0.0083601 1.2280275 0.1575805 0.1575805 0.0083601 1.2280275 65 Sn 2.4000478 -0.0000000 -0.0000000 -0.0000000 2.5543807 0.0485267 -0.0000000 -0.0485267 2.5543807 66 Sn 2.5543807 -0.0000000 -0.0485267 -0.0000000 2.4000478 -0.0000000 0.0485267 -0.0000000 2.5543807 67 Sn 2.5543807 -0.0000000 0.0485267 -0.0000000 2.4000478 -0.0000000 -0.0485267 -0.0000000 2.5543807 68 Sn 2.5543807 -0.0485267 -0.0000000 0.0485267 2.5543807 -0.0000000 -0.0000000 -0.0000000 2.4000478 69 Sn 2.5543807 0.0485267 -0.0000000 -0.0485267 2.5543807 -0.0000000 -0.0000000 -0.0000000 2.4000478 70 Sn 2.4000478 -0.0000000 -0.0000000 -0.0000000 2.5543807 -0.0485267 -0.0000000 0.0485267 2.5543807 71 Sn 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 72 Sn 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 146 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 17), data: (663, 34) @ (34, 17) |-- (163, 146), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 233), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.702 Solver_block: 200 / 400 - Time: 0.716 Solver_block: 300 / 400 - Time: 0.714 Solver_block: 400 / 400 - Time: 0.714 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.861 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (yx) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 146 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 17), data: (663, 34) @ (34, 17) |-- (163, 146), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 233), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xy) -0.00000000 (yx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:39:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:39:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.460627770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460627770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460627770000000 Atomic positions (fractional): 1 S 0.65295745970930 0.90061884647654 0.61177102294429 32.065 2 S 0.65295745970930 0.09938115352346 0.38822897705571 32.065 3 S 0.90061884647654 0.61177102294429 0.65295745970930 32.065 4 S 0.09938115352346 0.61177102294429 0.34704254029070 32.065 5 S 0.61177102294429 0.65295745970930 0.90061884647654 32.065 6 S 0.38822897705571 0.34704254029070 0.90061884647654 32.065 7 S 0.84704254029070 0.88822897705571 0.40061884647654 32.065 8 S 0.84704254029070 0.11177102294429 0.59938115352346 32.065 9 S 0.15295745970930 0.88822897705571 0.59938115352346 32.065 10 S 0.11177102294429 0.59938115352346 0.84704254029070 32.065 11 S 0.59938115352346 0.15295745970930 0.88822897705571 32.065 12 S 0.59938115352346 0.84704254029070 0.11177102294429 32.065 13 S 0.88822897705571 0.40061884647654 0.84704254029070 32.065 14 S 0.40061884647654 0.84704254029070 0.88822897705571 32.065 15 S 0.88822897705571 0.59938115352346 0.15295745970930 32.065 16 S 0.11177102294429 0.40061884647654 0.15295745970930 32.065 17 S 0.40061884647654 0.15295745970930 0.11177102294429 32.065 18 S 0.38822897705571 0.65295745970930 0.09938115352346 32.065 19 S 0.61177102294429 0.34704254029070 0.09938115352346 32.065 20 S 0.90061884647654 0.38822897705571 0.34704254029070 32.065 21 S 0.09938115352346 0.38822897705571 0.65295745970930 32.065 22 S 0.34704254029070 0.09938115352346 0.61177102294429 32.065 23 S 0.34704254029070 0.90061884647654 0.38822897705571 32.065 24 S 0.15295745970930 0.11177102294429 0.40061884647654 32.065 25 S 0.89728630330354 0.89728630330354 0.89728630330354 32.065 26 S 0.60271369669646 0.39728630330354 0.60271369669646 32.065 27 S 0.39728630330354 0.60271369669646 0.60271369669646 32.065 28 S 0.60271369669646 0.60271369669646 0.39728630330354 32.065 29 S 0.89728630330354 0.10271369669646 0.10271369669646 32.065 30 S 0.10271369669646 0.10271369669646 0.89728630330354 32.065 31 S 0.10271369669646 0.89728630330354 0.10271369669646 32.065 32 S 0.39728630330354 0.39728630330354 0.39728630330354 32.065 33 Rb 0.91515855757033 0.86301609906577 0.65219442446085 85.468 34 Rb 0.91515855757033 0.13698390093423 0.34780557553915 85.468 35 Rb 0.86301609906577 0.65219442446085 0.91515855757033 85.468 36 Rb 0.13698390093423 0.65219442446085 0.08484144242968 85.468 37 Rb 0.65219442446085 0.91515855757033 0.86301609906577 85.468 38 Rb 0.34780557553915 0.08484144242968 0.86301609906577 85.468 39 Rb 0.58484144242967 0.84780557553915 0.36301609906577 85.468 40 Rb 0.58484144242967 0.15219442446085 0.63698390093423 85.468 41 Rb 0.41515855757032 0.84780557553915 0.63698390093423 85.468 42 Rb 0.15219442446085 0.63698390093423 0.58484144242967 85.468 43 Rb 0.63698390093423 0.41515855757032 0.84780557553915 85.468 44 Rb 0.63698390093423 0.58484144242967 0.15219442446085 85.468 45 Rb 0.84780557553915 0.36301609906577 0.58484144242967 85.468 46 Rb 0.36301609906577 0.58484144242967 0.84780557553915 85.468 47 Rb 0.84780557553915 0.63698390093423 0.41515855757032 85.468 48 Rb 0.15219442446085 0.36301609906577 0.41515855757032 85.468 49 Rb 0.36301609906577 0.41515855757032 0.15219442446085 85.468 50 Rb 0.34780557553915 0.91515855757033 0.13698390093423 85.468 51 Rb 0.65219442446085 0.08484144242968 0.13698390093423 85.468 52 Rb 0.86301609906577 0.34780557553915 0.08484144242968 85.468 53 Rb 0.13698390093423 0.34780557553915 0.91515855757033 85.468 54 Rb 0.08484144242968 0.13698390093423 0.65219442446085 85.468 55 Rb 0.08484144242968 0.86301609906577 0.34780557553915 85.468 56 Rb 0.41515855757032 0.15219442446085 0.36301609906577 85.468 57 Rb 0.15341333085842 0.15341333085842 0.15341333085842 85.468 58 Rb 0.34658666914158 0.65341333085842 0.34658666914158 85.468 59 Rb 0.65341333085842 0.34658666914158 0.34658666914158 85.468 60 Rb 0.34658666914158 0.34658666914158 0.65341333085842 85.468 61 Rb 0.15341333085842 0.84658666914158 0.84658666914158 85.468 62 Rb 0.84658666914158 0.84658666914158 0.15341333085842 85.468 63 Rb 0.84658666914158 0.15341333085842 0.84658666914158 85.468 64 Rb 0.65341333085842 0.65341333085842 0.65341333085842 85.468 65 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 66 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 67 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 68 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 69 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 70 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 71 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 72 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.460627770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460627770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460627770000000 Atomic positions (fractional): 1 S 0.65295745970930 0.90061884647654 0.61177102294429 32.065 > 1 2 S 0.65295745970930 0.09938115352346 0.38822897705571 32.065 > 2 3 S 0.90061884647654 0.61177102294429 0.65295745970930 32.065 > 3 4 S 0.09938115352346 0.61177102294429 0.34704254029070 32.065 > 4 5 S 0.61177102294429 0.65295745970930 0.90061884647654 32.065 > 5 6 S 0.38822897705571 0.34704254029070 0.90061884647654 32.065 > 6 7 S 0.84704254029070 0.88822897705571 0.40061884647654 32.065 > 7 8 S 0.84704254029070 0.11177102294429 0.59938115352346 32.065 > 8 9 S 0.15295745970930 0.88822897705571 0.59938115352346 32.065 > 9 10 S 0.11177102294429 0.59938115352346 0.84704254029070 32.065 > 10 11 S 0.59938115352346 0.15295745970930 0.88822897705571 32.065 > 11 12 S 0.59938115352346 0.84704254029070 0.11177102294429 32.065 > 12 13 S 0.88822897705571 0.40061884647654 0.84704254029070 32.065 > 13 14 S 0.40061884647654 0.84704254029070 0.88822897705571 32.065 > 14 15 S 0.88822897705571 0.59938115352346 0.15295745970930 32.065 > 15 16 S 0.11177102294429 0.40061884647654 0.15295745970930 32.065 > 16 17 S 0.40061884647654 0.15295745970930 0.11177102294429 32.065 > 17 18 S 0.38822897705571 0.65295745970930 0.09938115352346 32.065 > 18 19 S 0.61177102294429 0.34704254029070 0.09938115352346 32.065 > 19 20 S 0.90061884647654 0.38822897705571 0.34704254029070 32.065 > 20 21 S 0.09938115352346 0.38822897705571 0.65295745970930 32.065 > 21 22 S 0.34704254029070 0.09938115352346 0.61177102294429 32.065 > 22 23 S 0.34704254029070 0.90061884647654 0.38822897705571 32.065 > 23 24 S 0.15295745970930 0.11177102294429 0.40061884647654 32.065 > 24 25 S 0.89728630330354 0.89728630330354 0.89728630330354 32.065 > 25 26 S 0.60271369669646 0.39728630330354 0.60271369669646 32.065 > 26 27 S 0.39728630330354 0.60271369669646 0.60271369669646 32.065 > 27 28 S 0.60271369669646 0.60271369669646 0.39728630330354 32.065 > 28 29 S 0.89728630330354 0.10271369669646 0.10271369669646 32.065 > 29 30 S 0.10271369669646 0.10271369669646 0.89728630330354 32.065 > 30 31 S 0.10271369669646 0.89728630330354 0.10271369669646 32.065 > 31 32 S 0.39728630330354 0.39728630330354 0.39728630330354 32.065 > 32 33 Rb 0.91515855757033 0.86301609906577 0.65219442446085 85.468 > 33 34 Rb 0.91515855757033 0.13698390093423 0.34780557553915 85.468 > 34 35 Rb 0.86301609906577 0.65219442446085 0.91515855757033 85.468 > 35 36 Rb 0.13698390093423 0.65219442446085 0.08484144242968 85.468 > 36 37 Rb 0.65219442446085 0.91515855757033 0.86301609906577 85.468 > 37 38 Rb 0.34780557553915 0.08484144242968 0.86301609906577 85.468 > 38 39 Rb 0.58484144242967 0.84780557553915 0.36301609906577 85.468 > 39 40 Rb 0.58484144242967 0.15219442446085 0.63698390093423 85.468 > 40 41 Rb 0.41515855757032 0.84780557553915 0.63698390093423 85.468 > 41 42 Rb 0.15219442446085 0.63698390093423 0.58484144242967 85.468 > 42 43 Rb 0.63698390093423 0.41515855757032 0.84780557553915 85.468 > 43 44 Rb 0.63698390093423 0.58484144242967 0.15219442446085 85.468 > 44 45 Rb 0.84780557553915 0.36301609906577 0.58484144242967 85.468 > 45 46 Rb 0.36301609906577 0.58484144242967 0.84780557553915 85.468 > 46 47 Rb 0.84780557553915 0.63698390093423 0.41515855757032 85.468 > 47 48 Rb 0.15219442446085 0.36301609906577 0.41515855757032 85.468 > 48 49 Rb 0.36301609906577 0.41515855757032 0.15219442446085 85.468 > 49 50 Rb 0.34780557553915 0.91515855757033 0.13698390093423 85.468 > 50 51 Rb 0.65219442446085 0.08484144242968 0.13698390093423 85.468 > 51 52 Rb 0.86301609906577 0.34780557553915 0.08484144242968 85.468 > 52 53 Rb 0.13698390093423 0.34780557553915 0.91515855757033 85.468 > 53 54 Rb 0.08484144242968 0.13698390093423 0.65219442446085 85.468 > 54 55 Rb 0.08484144242968 0.86301609906577 0.34780557553915 85.468 > 55 56 Rb 0.41515855757032 0.15219442446085 0.36301609906577 85.468 > 56 57 Rb 0.15341333085842 0.15341333085842 0.15341333085842 85.468 > 57 58 Rb 0.34658666914158 0.65341333085842 0.34658666914158 85.468 > 58 59 Rb 0.65341333085842 0.34658666914158 0.34658666914158 85.468 > 59 60 Rb 0.34658666914158 0.34658666914158 0.65341333085842 85.468 > 60 61 Rb 0.15341333085842 0.84658666914158 0.84658666914158 85.468 > 61 62 Rb 0.84658666914158 0.84658666914158 0.15341333085842 85.468 > 62 63 Rb 0.84658666914158 0.15341333085842 0.84658666914158 85.468 > 63 64 Rb 0.65341333085842 0.65341333085842 0.65341333085842 85.468 > 64 65 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 65 66 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 66 67 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 67 68 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 68 69 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 69 70 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 70 71 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 71 72 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7059760 0.0000000 0.0000000 0.0000000 3.7059760 0.0000000 0.0000000 0.0000000 3.7059760 -------------------------- Born effective charges -------------------------- 1 S -1.7980277 -0.3993795 0.4184801 -0.3838812 -1.8134796 0.4069020 0.3731890 0.4671570 -1.9225482 2 S -1.7980277 0.3993795 -0.4184801 0.3838812 -1.8134796 0.4069020 -0.3731890 0.4671570 -1.9225482 3 S -1.8134796 0.4069020 -0.3838812 0.4671570 -1.9225482 0.3731890 -0.3993795 0.4184801 -1.7980277 4 S -1.8134796 -0.4069020 -0.3838812 -0.4671570 -1.9225482 -0.3731890 -0.3993795 -0.4184801 -1.7980277 5 S -1.9225482 0.3731890 0.4671570 0.4184801 -1.7980277 -0.3993795 0.4069020 -0.3838812 -1.8134796 6 S -1.9225482 0.3731890 -0.4671570 0.4184801 -1.7980277 0.3993795 -0.4069020 0.3838812 -1.8134796 7 S -1.7980277 0.4184801 0.3993795 0.3731890 -1.9225482 -0.4671570 0.3838812 -0.4069020 -1.8134796 8 S -1.7980277 -0.4184801 -0.3993795 -0.3731890 -1.9225482 -0.4671570 -0.3838812 -0.4069020 -1.8134796 9 S -1.7980277 -0.4184801 0.3993795 -0.3731890 -1.9225482 0.4671570 0.3838812 0.4069020 -1.8134796 10 S -1.9225482 -0.4671570 -0.3731890 -0.4069020 -1.8134796 -0.3838812 -0.4184801 -0.3993795 -1.7980277 11 S -1.8134796 0.3838812 0.4069020 0.3993795 -1.7980277 -0.4184801 0.4671570 -0.3731890 -1.9225482 12 S -1.8134796 -0.3838812 -0.4069020 -0.3993795 -1.7980277 -0.4184801 -0.4671570 -0.3731890 -1.9225482 13 S -1.9225482 -0.4671570 0.3731890 -0.4069020 -1.8134796 0.3838812 0.4184801 0.3993795 -1.7980277 14 S -1.8134796 0.3838812 -0.4069020 0.3993795 -1.7980277 0.4184801 -0.4671570 0.3731890 -1.9225482 15 S -1.9225482 0.4671570 -0.3731890 0.4069020 -1.8134796 0.3838812 -0.4184801 0.3993795 -1.7980277 16 S -1.9225482 0.4671570 0.3731890 0.4069020 -1.8134796 -0.3838812 0.4184801 -0.3993795 -1.7980277 17 S -1.8134796 -0.3838812 0.4069020 -0.3993795 -1.7980277 0.4184801 0.4671570 0.3731890 -1.9225482 18 S -1.9225482 -0.3731890 0.4671570 -0.4184801 -1.7980277 0.3993795 0.4069020 0.3838812 -1.8134796 19 S -1.9225482 -0.3731890 -0.4671570 -0.4184801 -1.7980277 -0.3993795 -0.4069020 -0.3838812 -1.8134796 20 S -1.8134796 -0.4069020 0.3838812 -0.4671570 -1.9225482 0.3731890 0.3993795 0.4184801 -1.7980277 21 S -1.8134796 0.4069020 0.3838812 0.4671570 -1.9225482 -0.3731890 0.3993795 -0.4184801 -1.7980277 22 S -1.7980277 -0.3993795 -0.4184801 -0.3838812 -1.8134796 -0.4069020 -0.3731890 -0.4671570 -1.9225482 23 S -1.7980277 0.3993795 0.4184801 0.3838812 -1.8134796 -0.4069020 0.3731890 -0.4671570 -1.9225482 24 S -1.7980277 0.4184801 -0.3993795 0.3731890 -1.9225482 0.4671570 -0.3838812 0.4069020 -1.8134796 25 S -1.7988647 -0.3546252 -0.3754034 -0.3754034 -1.7988647 -0.3546252 -0.3546252 -0.3754034 -1.7988647 26 S -1.7988647 0.3754034 -0.3546252 0.3546252 -1.7988647 0.3754034 -0.3754034 0.3546252 -1.7988647 27 S -1.7988647 0.3754034 0.3546252 0.3546252 -1.7988647 -0.3754034 0.3754034 -0.3546252 -1.7988647 28 S -1.7988647 -0.3754034 0.3546252 -0.3546252 -1.7988647 0.3754034 0.3754034 0.3546252 -1.7988647 29 S -1.7988647 0.3546252 0.3754034 0.3754034 -1.7988647 -0.3546252 0.3546252 -0.3754034 -1.7988647 30 S -1.7988647 -0.3546252 0.3754034 -0.3754034 -1.7988647 0.3546252 0.3546252 0.3754034 -1.7988647 31 S -1.7988647 0.3546252 -0.3754034 0.3754034 -1.7988647 0.3546252 -0.3546252 0.3754034 -1.7988647 32 S -1.7988647 -0.3754034 -0.3546252 -0.3546252 -1.7988647 -0.3754034 -0.3754034 -0.3546252 -1.7988647 33 Rb 1.1892833 -0.1637642 0.1502855 -0.0259019 1.2012770 -0.0304555 -0.0144663 -0.1491362 1.2352694 34 Rb 1.1892833 0.1637642 -0.1502855 0.0259019 1.2012770 -0.0304555 0.0144663 -0.1491362 1.2352694 35 Rb 1.2012770 -0.0304555 -0.0259019 -0.1491362 1.2352694 -0.0144663 -0.1637642 0.1502855 1.1892833 36 Rb 1.2012770 0.0304555 -0.0259019 0.1491362 1.2352694 0.0144663 -0.1637642 -0.1502855 1.1892833 37 Rb 1.2352694 -0.0144663 -0.1491362 0.1502855 1.1892833 -0.1637642 -0.0304555 -0.0259019 1.2012770 38 Rb 1.2352694 -0.0144663 0.1491362 0.1502855 1.1892833 0.1637642 0.0304555 0.0259019 1.2012770 39 Rb 1.1892833 0.1502855 0.1637642 -0.0144663 1.2352694 0.1491362 0.0259019 0.0304555 1.2012770 40 Rb 1.1892833 -0.1502855 -0.1637642 0.0144663 1.2352694 0.1491362 -0.0259019 0.0304555 1.2012770 41 Rb 1.1892833 -0.1502855 0.1637642 0.0144663 1.2352694 -0.1491362 0.0259019 -0.0304555 1.2012770 42 Rb 1.2352694 0.1491362 0.0144663 0.0304555 1.2012770 -0.0259019 -0.1502855 -0.1637642 1.1892833 43 Rb 1.2012770 0.0259019 -0.0304555 0.1637642 1.1892833 -0.1502855 -0.1491362 0.0144663 1.2352694 44 Rb 1.2012770 -0.0259019 0.0304555 -0.1637642 1.1892833 -0.1502855 0.1491362 0.0144663 1.2352694 45 Rb 1.2352694 0.1491362 -0.0144663 0.0304555 1.2012770 0.0259019 0.1502855 0.1637642 1.1892833 46 Rb 1.2012770 0.0259019 0.0304555 0.1637642 1.1892833 0.1502855 0.1491362 -0.0144663 1.2352694 47 Rb 1.2352694 -0.1491362 0.0144663 -0.0304555 1.2012770 0.0259019 -0.1502855 0.1637642 1.1892833 48 Rb 1.2352694 -0.1491362 -0.0144663 -0.0304555 1.2012770 -0.0259019 0.1502855 -0.1637642 1.1892833 49 Rb 1.2012770 -0.0259019 -0.0304555 -0.1637642 1.1892833 0.1502855 -0.1491362 -0.0144663 1.2352694 50 Rb 1.2352694 0.0144663 -0.1491362 -0.1502855 1.1892833 0.1637642 -0.0304555 0.0259019 1.2012770 51 Rb 1.2352694 0.0144663 0.1491362 -0.1502855 1.1892833 -0.1637642 0.0304555 -0.0259019 1.2012770 52 Rb 1.2012770 0.0304555 0.0259019 0.1491362 1.2352694 -0.0144663 0.1637642 0.1502855 1.1892833 53 Rb 1.2012770 -0.0304555 0.0259019 -0.1491362 1.2352694 0.0144663 0.1637642 -0.1502855 1.1892833 54 Rb 1.1892833 -0.1637642 -0.1502855 -0.0259019 1.2012770 0.0304555 0.0144663 0.1491362 1.2352694 55 Rb 1.1892833 0.1637642 0.1502855 0.0259019 1.2012770 0.0304555 -0.0144663 0.1491362 1.2352694 56 Rb 1.1892833 0.1502855 -0.1637642 -0.0144663 1.2352694 -0.1491362 -0.0259019 -0.0304555 1.2012770 57 Rb 1.2280275 0.0083601 0.1575805 0.1575805 1.2280275 0.0083601 0.0083601 0.1575805 1.2280275 58 Rb 1.2280275 -0.1575805 0.0083601 -0.0083601 1.2280275 -0.1575805 0.1575805 -0.0083601 1.2280275 59 Rb 1.2280275 -0.1575805 -0.0083601 -0.0083601 1.2280275 0.1575805 -0.1575805 0.0083601 1.2280275 60 Rb 1.2280275 0.1575805 -0.0083601 0.0083601 1.2280275 -0.1575805 -0.1575805 -0.0083601 1.2280275 61 Rb 1.2280275 -0.0083601 -0.1575805 -0.1575805 1.2280275 0.0083601 -0.0083601 0.1575805 1.2280275 62 Rb 1.2280275 0.0083601 -0.1575805 0.1575805 1.2280275 -0.0083601 -0.0083601 -0.1575805 1.2280275 63 Rb 1.2280275 -0.0083601 0.1575805 -0.1575805 1.2280275 -0.0083601 0.0083601 -0.1575805 1.2280275 64 Rb 1.2280275 0.1575805 0.0083601 0.0083601 1.2280275 0.1575805 0.1575805 0.0083601 1.2280275 65 Sn 2.4000478 -0.0000000 -0.0000000 -0.0000000 2.5543807 0.0485267 -0.0000000 -0.0485267 2.5543807 66 Sn 2.5543807 -0.0000000 -0.0485267 -0.0000000 2.4000478 -0.0000000 0.0485267 -0.0000000 2.5543807 67 Sn 2.5543807 -0.0000000 0.0485267 -0.0000000 2.4000478 -0.0000000 -0.0485267 -0.0000000 2.5543807 68 Sn 2.5543807 -0.0485267 -0.0000000 0.0485267 2.5543807 -0.0000000 -0.0000000 -0.0000000 2.4000478 69 Sn 2.5543807 0.0485267 -0.0000000 -0.0485267 2.5543807 -0.0000000 -0.0000000 -0.0000000 2.4000478 70 Sn 2.4000478 -0.0000000 -0.0000000 -0.0000000 2.5543807 -0.0485267 -0.0000000 0.0485267 2.5543807 71 Sn 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 72 Sn 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 71, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxz) -0.00000000 (xyz) -0.00000000 (xzy) 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 08:40:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:40:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.460627770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460627770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460627770000000 Atomic positions (fractional): 1 S 0.65295745970930 0.90061884647654 0.61177102294429 32.065 2 S 0.65295745970930 0.09938115352346 0.38822897705571 32.065 3 S 0.90061884647654 0.61177102294429 0.65295745970930 32.065 4 S 0.09938115352346 0.61177102294429 0.34704254029070 32.065 5 S 0.61177102294429 0.65295745970930 0.90061884647654 32.065 6 S 0.38822897705571 0.34704254029070 0.90061884647654 32.065 7 S 0.84704254029070 0.88822897705571 0.40061884647654 32.065 8 S 0.84704254029070 0.11177102294429 0.59938115352346 32.065 9 S 0.15295745970930 0.88822897705571 0.59938115352346 32.065 10 S 0.11177102294429 0.59938115352346 0.84704254029070 32.065 11 S 0.59938115352346 0.15295745970930 0.88822897705571 32.065 12 S 0.59938115352346 0.84704254029070 0.11177102294429 32.065 13 S 0.88822897705571 0.40061884647654 0.84704254029070 32.065 14 S 0.40061884647654 0.84704254029070 0.88822897705571 32.065 15 S 0.88822897705571 0.59938115352346 0.15295745970930 32.065 16 S 0.11177102294429 0.40061884647654 0.15295745970930 32.065 17 S 0.40061884647654 0.15295745970930 0.11177102294429 32.065 18 S 0.38822897705571 0.65295745970930 0.09938115352346 32.065 19 S 0.61177102294429 0.34704254029070 0.09938115352346 32.065 20 S 0.90061884647654 0.38822897705571 0.34704254029070 32.065 21 S 0.09938115352346 0.38822897705571 0.65295745970930 32.065 22 S 0.34704254029070 0.09938115352346 0.61177102294429 32.065 23 S 0.34704254029070 0.90061884647654 0.38822897705571 32.065 24 S 0.15295745970930 0.11177102294429 0.40061884647654 32.065 25 S 0.89728630330354 0.89728630330354 0.89728630330354 32.065 26 S 0.60271369669646 0.39728630330354 0.60271369669646 32.065 27 S 0.39728630330354 0.60271369669646 0.60271369669646 32.065 28 S 0.60271369669646 0.60271369669646 0.39728630330354 32.065 29 S 0.89728630330354 0.10271369669646 0.10271369669646 32.065 30 S 0.10271369669646 0.10271369669646 0.89728630330354 32.065 31 S 0.10271369669646 0.89728630330354 0.10271369669646 32.065 32 S 0.39728630330354 0.39728630330354 0.39728630330354 32.065 33 Rb 0.91515855757033 0.86301609906577 0.65219442446085 85.468 34 Rb 0.91515855757033 0.13698390093423 0.34780557553915 85.468 35 Rb 0.86301609906577 0.65219442446085 0.91515855757033 85.468 36 Rb 0.13698390093423 0.65219442446085 0.08484144242968 85.468 37 Rb 0.65219442446085 0.91515855757033 0.86301609906577 85.468 38 Rb 0.34780557553915 0.08484144242968 0.86301609906577 85.468 39 Rb 0.58484144242967 0.84780557553915 0.36301609906577 85.468 40 Rb 0.58484144242967 0.15219442446085 0.63698390093423 85.468 41 Rb 0.41515855757032 0.84780557553915 0.63698390093423 85.468 42 Rb 0.15219442446085 0.63698390093423 0.58484144242967 85.468 43 Rb 0.63698390093423 0.41515855757032 0.84780557553915 85.468 44 Rb 0.63698390093423 0.58484144242967 0.15219442446085 85.468 45 Rb 0.84780557553915 0.36301609906577 0.58484144242967 85.468 46 Rb 0.36301609906577 0.58484144242967 0.84780557553915 85.468 47 Rb 0.84780557553915 0.63698390093423 0.41515855757032 85.468 48 Rb 0.15219442446085 0.36301609906577 0.41515855757032 85.468 49 Rb 0.36301609906577 0.41515855757032 0.15219442446085 85.468 50 Rb 0.34780557553915 0.91515855757033 0.13698390093423 85.468 51 Rb 0.65219442446085 0.08484144242968 0.13698390093423 85.468 52 Rb 0.86301609906577 0.34780557553915 0.08484144242968 85.468 53 Rb 0.13698390093423 0.34780557553915 0.91515855757033 85.468 54 Rb 0.08484144242968 0.13698390093423 0.65219442446085 85.468 55 Rb 0.08484144242968 0.86301609906577 0.34780557553915 85.468 56 Rb 0.41515855757032 0.15219442446085 0.36301609906577 85.468 57 Rb 0.15341333085842 0.15341333085842 0.15341333085842 85.468 58 Rb 0.34658666914158 0.65341333085842 0.34658666914158 85.468 59 Rb 0.65341333085842 0.34658666914158 0.34658666914158 85.468 60 Rb 0.34658666914158 0.34658666914158 0.65341333085842 85.468 61 Rb 0.15341333085842 0.84658666914158 0.84658666914158 85.468 62 Rb 0.84658666914158 0.84658666914158 0.15341333085842 85.468 63 Rb 0.84658666914158 0.15341333085842 0.84658666914158 85.468 64 Rb 0.65341333085842 0.65341333085842 0.65341333085842 85.468 65 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 66 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 67 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 68 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 69 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 70 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 71 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 72 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.460627770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.460627770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.460627770000000 Atomic positions (fractional): 1 S 0.65295745970930 0.90061884647654 0.61177102294429 32.065 > 1 2 S 0.65295745970930 0.09938115352346 0.38822897705571 32.065 > 2 3 S 0.90061884647654 0.61177102294429 0.65295745970930 32.065 > 3 4 S 0.09938115352346 0.61177102294429 0.34704254029070 32.065 > 4 5 S 0.61177102294429 0.65295745970930 0.90061884647654 32.065 > 5 6 S 0.38822897705571 0.34704254029070 0.90061884647654 32.065 > 6 7 S 0.84704254029070 0.88822897705571 0.40061884647654 32.065 > 7 8 S 0.84704254029070 0.11177102294429 0.59938115352346 32.065 > 8 9 S 0.15295745970930 0.88822897705571 0.59938115352346 32.065 > 9 10 S 0.11177102294429 0.59938115352346 0.84704254029070 32.065 > 10 11 S 0.59938115352346 0.15295745970930 0.88822897705571 32.065 > 11 12 S 0.59938115352346 0.84704254029070 0.11177102294429 32.065 > 12 13 S 0.88822897705571 0.40061884647654 0.84704254029070 32.065 > 13 14 S 0.40061884647654 0.84704254029070 0.88822897705571 32.065 > 14 15 S 0.88822897705571 0.59938115352346 0.15295745970930 32.065 > 15 16 S 0.11177102294429 0.40061884647654 0.15295745970930 32.065 > 16 17 S 0.40061884647654 0.15295745970930 0.11177102294429 32.065 > 17 18 S 0.38822897705571 0.65295745970930 0.09938115352346 32.065 > 18 19 S 0.61177102294429 0.34704254029070 0.09938115352346 32.065 > 19 20 S 0.90061884647654 0.38822897705571 0.34704254029070 32.065 > 20 21 S 0.09938115352346 0.38822897705571 0.65295745970930 32.065 > 21 22 S 0.34704254029070 0.09938115352346 0.61177102294429 32.065 > 22 23 S 0.34704254029070 0.90061884647654 0.38822897705571 32.065 > 23 24 S 0.15295745970930 0.11177102294429 0.40061884647654 32.065 > 24 25 S 0.89728630330354 0.89728630330354 0.89728630330354 32.065 > 25 26 S 0.60271369669646 0.39728630330354 0.60271369669646 32.065 > 26 27 S 0.39728630330354 0.60271369669646 0.60271369669646 32.065 > 27 28 S 0.60271369669646 0.60271369669646 0.39728630330354 32.065 > 28 29 S 0.89728630330354 0.10271369669646 0.10271369669646 32.065 > 29 30 S 0.10271369669646 0.10271369669646 0.89728630330354 32.065 > 30 31 S 0.10271369669646 0.89728630330354 0.10271369669646 32.065 > 31 32 S 0.39728630330354 0.39728630330354 0.39728630330354 32.065 > 32 33 Rb 0.91515855757033 0.86301609906577 0.65219442446085 85.468 > 33 34 Rb 0.91515855757033 0.13698390093423 0.34780557553915 85.468 > 34 35 Rb 0.86301609906577 0.65219442446085 0.91515855757033 85.468 > 35 36 Rb 0.13698390093423 0.65219442446085 0.08484144242968 85.468 > 36 37 Rb 0.65219442446085 0.91515855757033 0.86301609906577 85.468 > 37 38 Rb 0.34780557553915 0.08484144242968 0.86301609906577 85.468 > 38 39 Rb 0.58484144242967 0.84780557553915 0.36301609906577 85.468 > 39 40 Rb 0.58484144242967 0.15219442446085 0.63698390093423 85.468 > 40 41 Rb 0.41515855757032 0.84780557553915 0.63698390093423 85.468 > 41 42 Rb 0.15219442446085 0.63698390093423 0.58484144242967 85.468 > 42 43 Rb 0.63698390093423 0.41515855757032 0.84780557553915 85.468 > 43 44 Rb 0.63698390093423 0.58484144242967 0.15219442446085 85.468 > 44 45 Rb 0.84780557553915 0.36301609906577 0.58484144242967 85.468 > 45 46 Rb 0.36301609906577 0.58484144242967 0.84780557553915 85.468 > 46 47 Rb 0.84780557553915 0.63698390093423 0.41515855757032 85.468 > 47 48 Rb 0.15219442446085 0.36301609906577 0.41515855757032 85.468 > 48 49 Rb 0.36301609906577 0.41515855757032 0.15219442446085 85.468 > 49 50 Rb 0.34780557553915 0.91515855757033 0.13698390093423 85.468 > 50 51 Rb 0.65219442446085 0.08484144242968 0.13698390093423 85.468 > 51 52 Rb 0.86301609906577 0.34780557553915 0.08484144242968 85.468 > 52 53 Rb 0.13698390093423 0.34780557553915 0.91515855757033 85.468 > 53 54 Rb 0.08484144242968 0.13698390093423 0.65219442446085 85.468 > 54 55 Rb 0.08484144242968 0.86301609906577 0.34780557553915 85.468 > 55 56 Rb 0.41515855757032 0.15219442446085 0.36301609906577 85.468 > 56 57 Rb 0.15341333085842 0.15341333085842 0.15341333085842 85.468 > 57 58 Rb 0.34658666914158 0.65341333085842 0.34658666914158 85.468 > 58 59 Rb 0.65341333085842 0.34658666914158 0.34658666914158 85.468 > 59 60 Rb 0.34658666914158 0.34658666914158 0.65341333085842 85.468 > 60 61 Rb 0.15341333085842 0.84658666914158 0.84658666914158 85.468 > 61 62 Rb 0.84658666914158 0.84658666914158 0.15341333085842 85.468 > 62 63 Rb 0.84658666914158 0.15341333085842 0.84658666914158 85.468 > 63 64 Rb 0.65341333085842 0.65341333085842 0.65341333085842 85.468 > 64 65 Sn 0.75000000000000 0.00000000000000 0.50000000000000 118.710 > 65 66 Sn 0.50000000000000 0.75000000000000 0.00000000000000 118.710 > 66 67 Sn 0.50000000000000 0.25000000000000 0.00000000000000 118.710 > 67 68 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 68 69 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 69 70 Sn 0.25000000000000 0.00000000000000 0.50000000000000 118.710 > 70 71 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 71 72 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7059760 0.0000000 0.0000000 0.0000000 3.7059760 0.0000000 0.0000000 0.0000000 3.7059760 -------------------------- Born effective charges -------------------------- 1 S -1.7980277 -0.3993795 0.4184801 -0.3838812 -1.8134796 0.4069020 0.3731890 0.4671570 -1.9225482 2 S -1.7980277 0.3993795 -0.4184801 0.3838812 -1.8134796 0.4069020 -0.3731890 0.4671570 -1.9225482 3 S -1.8134796 0.4069020 -0.3838812 0.4671570 -1.9225482 0.3731890 -0.3993795 0.4184801 -1.7980277 4 S -1.8134796 -0.4069020 -0.3838812 -0.4671570 -1.9225482 -0.3731890 -0.3993795 -0.4184801 -1.7980277 5 S -1.9225482 0.3731890 0.4671570 0.4184801 -1.7980277 -0.3993795 0.4069020 -0.3838812 -1.8134796 6 S -1.9225482 0.3731890 -0.4671570 0.4184801 -1.7980277 0.3993795 -0.4069020 0.3838812 -1.8134796 7 S -1.7980277 0.4184801 0.3993795 0.3731890 -1.9225482 -0.4671570 0.3838812 -0.4069020 -1.8134796 8 S -1.7980277 -0.4184801 -0.3993795 -0.3731890 -1.9225482 -0.4671570 -0.3838812 -0.4069020 -1.8134796 9 S -1.7980277 -0.4184801 0.3993795 -0.3731890 -1.9225482 0.4671570 0.3838812 0.4069020 -1.8134796 10 S -1.9225482 -0.4671570 -0.3731890 -0.4069020 -1.8134796 -0.3838812 -0.4184801 -0.3993795 -1.7980277 11 S -1.8134796 0.3838812 0.4069020 0.3993795 -1.7980277 -0.4184801 0.4671570 -0.3731890 -1.9225482 12 S -1.8134796 -0.3838812 -0.4069020 -0.3993795 -1.7980277 -0.4184801 -0.4671570 -0.3731890 -1.9225482 13 S -1.9225482 -0.4671570 0.3731890 -0.4069020 -1.8134796 0.3838812 0.4184801 0.3993795 -1.7980277 14 S -1.8134796 0.3838812 -0.4069020 0.3993795 -1.7980277 0.4184801 -0.4671570 0.3731890 -1.9225482 15 S -1.9225482 0.4671570 -0.3731890 0.4069020 -1.8134796 0.3838812 -0.4184801 0.3993795 -1.7980277 16 S -1.9225482 0.4671570 0.3731890 0.4069020 -1.8134796 -0.3838812 0.4184801 -0.3993795 -1.7980277 17 S -1.8134796 -0.3838812 0.4069020 -0.3993795 -1.7980277 0.4184801 0.4671570 0.3731890 -1.9225482 18 S -1.9225482 -0.3731890 0.4671570 -0.4184801 -1.7980277 0.3993795 0.4069020 0.3838812 -1.8134796 19 S -1.9225482 -0.3731890 -0.4671570 -0.4184801 -1.7980277 -0.3993795 -0.4069020 -0.3838812 -1.8134796 20 S -1.8134796 -0.4069020 0.3838812 -0.4671570 -1.9225482 0.3731890 0.3993795 0.4184801 -1.7980277 21 S -1.8134796 0.4069020 0.3838812 0.4671570 -1.9225482 -0.3731890 0.3993795 -0.4184801 -1.7980277 22 S -1.7980277 -0.3993795 -0.4184801 -0.3838812 -1.8134796 -0.4069020 -0.3731890 -0.4671570 -1.9225482 23 S -1.7980277 0.3993795 0.4184801 0.3838812 -1.8134796 -0.4069020 0.3731890 -0.4671570 -1.9225482 24 S -1.7980277 0.4184801 -0.3993795 0.3731890 -1.9225482 0.4671570 -0.3838812 0.4069020 -1.8134796 25 S -1.7988647 -0.3546252 -0.3754034 -0.3754034 -1.7988647 -0.3546252 -0.3546252 -0.3754034 -1.7988647 26 S -1.7988647 0.3754034 -0.3546252 0.3546252 -1.7988647 0.3754034 -0.3754034 0.3546252 -1.7988647 27 S -1.7988647 0.3754034 0.3546252 0.3546252 -1.7988647 -0.3754034 0.3754034 -0.3546252 -1.7988647 28 S -1.7988647 -0.3754034 0.3546252 -0.3546252 -1.7988647 0.3754034 0.3754034 0.3546252 -1.7988647 29 S -1.7988647 0.3546252 0.3754034 0.3754034 -1.7988647 -0.3546252 0.3546252 -0.3754034 -1.7988647 30 S -1.7988647 -0.3546252 0.3754034 -0.3754034 -1.7988647 0.3546252 0.3546252 0.3754034 -1.7988647 31 S -1.7988647 0.3546252 -0.3754034 0.3754034 -1.7988647 0.3546252 -0.3546252 0.3754034 -1.7988647 32 S -1.7988647 -0.3754034 -0.3546252 -0.3546252 -1.7988647 -0.3754034 -0.3754034 -0.3546252 -1.7988647 33 Rb 1.1892833 -0.1637642 0.1502855 -0.0259019 1.2012770 -0.0304555 -0.0144663 -0.1491362 1.2352694 34 Rb 1.1892833 0.1637642 -0.1502855 0.0259019 1.2012770 -0.0304555 0.0144663 -0.1491362 1.2352694 35 Rb 1.2012770 -0.0304555 -0.0259019 -0.1491362 1.2352694 -0.0144663 -0.1637642 0.1502855 1.1892833 36 Rb 1.2012770 0.0304555 -0.0259019 0.1491362 1.2352694 0.0144663 -0.1637642 -0.1502855 1.1892833 37 Rb 1.2352694 -0.0144663 -0.1491362 0.1502855 1.1892833 -0.1637642 -0.0304555 -0.0259019 1.2012770 38 Rb 1.2352694 -0.0144663 0.1491362 0.1502855 1.1892833 0.1637642 0.0304555 0.0259019 1.2012770 39 Rb 1.1892833 0.1502855 0.1637642 -0.0144663 1.2352694 0.1491362 0.0259019 0.0304555 1.2012770 40 Rb 1.1892833 -0.1502855 -0.1637642 0.0144663 1.2352694 0.1491362 -0.0259019 0.0304555 1.2012770 41 Rb 1.1892833 -0.1502855 0.1637642 0.0144663 1.2352694 -0.1491362 0.0259019 -0.0304555 1.2012770 42 Rb 1.2352694 0.1491362 0.0144663 0.0304555 1.2012770 -0.0259019 -0.1502855 -0.1637642 1.1892833 43 Rb 1.2012770 0.0259019 -0.0304555 0.1637642 1.1892833 -0.1502855 -0.1491362 0.0144663 1.2352694 44 Rb 1.2012770 -0.0259019 0.0304555 -0.1637642 1.1892833 -0.1502855 0.1491362 0.0144663 1.2352694 45 Rb 1.2352694 0.1491362 -0.0144663 0.0304555 1.2012770 0.0259019 0.1502855 0.1637642 1.1892833 46 Rb 1.2012770 0.0259019 0.0304555 0.1637642 1.1892833 0.1502855 0.1491362 -0.0144663 1.2352694 47 Rb 1.2352694 -0.1491362 0.0144663 -0.0304555 1.2012770 0.0259019 -0.1502855 0.1637642 1.1892833 48 Rb 1.2352694 -0.1491362 -0.0144663 -0.0304555 1.2012770 -0.0259019 0.1502855 -0.1637642 1.1892833 49 Rb 1.2012770 -0.0259019 -0.0304555 -0.1637642 1.1892833 0.1502855 -0.1491362 -0.0144663 1.2352694 50 Rb 1.2352694 0.0144663 -0.1491362 -0.1502855 1.1892833 0.1637642 -0.0304555 0.0259019 1.2012770 51 Rb 1.2352694 0.0144663 0.1491362 -0.1502855 1.1892833 -0.1637642 0.0304555 -0.0259019 1.2012770 52 Rb 1.2012770 0.0304555 0.0259019 0.1491362 1.2352694 -0.0144663 0.1637642 0.1502855 1.1892833 53 Rb 1.2012770 -0.0304555 0.0259019 -0.1491362 1.2352694 0.0144663 0.1637642 -0.1502855 1.1892833 54 Rb 1.1892833 -0.1637642 -0.1502855 -0.0259019 1.2012770 0.0304555 0.0144663 0.1491362 1.2352694 55 Rb 1.1892833 0.1637642 0.1502855 0.0259019 1.2012770 0.0304555 -0.0144663 0.1491362 1.2352694 56 Rb 1.1892833 0.1502855 -0.1637642 -0.0144663 1.2352694 -0.1491362 -0.0259019 -0.0304555 1.2012770 57 Rb 1.2280275 0.0083601 0.1575805 0.1575805 1.2280275 0.0083601 0.0083601 0.1575805 1.2280275 58 Rb 1.2280275 -0.1575805 0.0083601 -0.0083601 1.2280275 -0.1575805 0.1575805 -0.0083601 1.2280275 59 Rb 1.2280275 -0.1575805 -0.0083601 -0.0083601 1.2280275 0.1575805 -0.1575805 0.0083601 1.2280275 60 Rb 1.2280275 0.1575805 -0.0083601 0.0083601 1.2280275 -0.1575805 -0.1575805 -0.0083601 1.2280275 61 Rb 1.2280275 -0.0083601 -0.1575805 -0.1575805 1.2280275 0.0083601 -0.0083601 0.1575805 1.2280275 62 Rb 1.2280275 0.0083601 -0.1575805 0.1575805 1.2280275 -0.0083601 -0.0083601 -0.1575805 1.2280275 63 Rb 1.2280275 -0.0083601 0.1575805 -0.1575805 1.2280275 -0.0083601 0.0083601 -0.1575805 1.2280275 64 Rb 1.2280275 0.1575805 0.0083601 0.0083601 1.2280275 0.1575805 0.1575805 0.0083601 1.2280275 65 Sn 2.4000478 -0.0000000 -0.0000000 -0.0000000 2.5543807 0.0485267 -0.0000000 -0.0485267 2.5543807 66 Sn 2.5543807 -0.0000000 -0.0485267 -0.0000000 2.4000478 -0.0000000 0.0485267 -0.0000000 2.5543807 67 Sn 2.5543807 -0.0000000 0.0485267 -0.0000000 2.4000478 -0.0000000 -0.0485267 -0.0000000 2.5543807 68 Sn 2.5543807 -0.0485267 -0.0000000 0.0485267 2.5543807 -0.0000000 -0.0000000 -0.0000000 2.4000478 69 Sn 2.5543807 0.0485267 -0.0000000 -0.0485267 2.5543807 -0.0000000 -0.0000000 -0.0000000 2.4000478 70 Sn 2.4000478 -0.0000000 -0.0000000 -0.0000000 2.5543807 -0.0485267 -0.0000000 0.0485267 2.5543807 71 Sn 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 72 Sn 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 -0.0000000 -0.0000000 -0.0000000 2.4074426 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxz) -0.00000000 (xyz) -0.00000000 (xzy) Max drift of fc2: -0.00000000 (xy) -0.00000000 (yx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.31, Number of G-points: 305, Lambda: 0.06 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 -0.000 0.000) 0.000 0.894 ( 0.000 -0.000 0.000) 0.000 0.894 ( -0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 1.153 ( -0.000 -0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 -0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.329 ( -0.000 -0.000 0.000) 0.000 1.329 ( 0.000 -0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.398 ( -0.000 -0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.398 ( -0.000 -0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.434 ( -0.000 -0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.494 ( -0.000 -0.000 0.000) 0.000 1.494 ( 0.000 -0.000 0.000) 0.000 1.529 ( -0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.529 ( -0.000 -0.000 0.000) 0.000 1.562 ( 0.000 -0.000 0.000) 0.000 1.562 ( -0.000 -0.000 0.000) 0.000 1.562 ( -0.000 -0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.581 ( -0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 -0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.624 ( -0.000 -0.000 0.000) 0.000 1.624 ( 0.000 -0.000 0.000) 0.000 1.643 ( 0.000 -0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 -0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 -0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 -0.000 0.000) 0.000 1.788 ( -0.000 -0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.818 ( -0.000 -0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.877 ( -0.000 -0.000 0.000) 0.000 1.945 ( -0.000 -0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.945 ( -0.000 -0.000 0.000) 0.000 2.027 ( -0.000 -0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.027 ( -0.000 -0.000 0.000) 0.000 2.043 ( 0.000 -0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.093 ( -0.000 -0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 -0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 -0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 -0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.454 ( -0.000 -0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 -0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 -0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 -0.000 0.000) 0.000 2.723 ( 0.000 -0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 -0.000 0.000) 0.000 2.732 ( 0.000 -0.000 0.000) 0.000 2.790 ( -0.000 -0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 -0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( -0.000 -0.000 0.000) 0.000 2.856 ( -0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.885 ( -0.000 -0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 -0.000 0.000) 0.000 2.909 ( -0.000 -0.000 0.000) 0.000 2.909 ( -0.000 -0.000 0.000) 0.000 2.912 ( -0.000 -0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 -0.000 0.000) 0.000 2.975 ( -0.000 0.000 0.000) 0.000 2.975 ( -0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 -0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.030 ( -0.000 -0.000 0.000) 0.000 3.031 ( -0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.037 ( -0.000 -0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.102 ( -0.000 -0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.143 ( -0.000 -0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 3.980 ( -0.000 -0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.164 ( -0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.199 ( -0.000 -0.000 0.000) 0.000 4.199 ( 0.000 -0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 -0.000 0.000) 0.000 4.312 ( 0.000 -0.000 0.000) 0.000 4.450 ( 0.000 -0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.482 ( -0.000 -0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 4.740 ( -0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 4.889 ( -0.000 -0.000 0.000) 0.000 4.889 ( -0.000 0.000 0.000) 0.000 4.894 ( -0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 -0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 -0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 -0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 5.000 ( -0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 9.886 ( 0.000 0.000 0.000) 0.000 9.886 ( 0.000 0.000 0.000) 0.000 9.886 ( 0.000 0.000 0.000) 0.000 10.020 ( 0.000 0.000 0.000) 0.000 10.086 ( -0.000 0.000 0.000) 0.000 10.086 ( 0.000 0.000 0.000) 0.000 10.086 ( 0.000 0.000 0.000) 0.000 10.102 ( -0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 10.102 ( -0.000 -0.000 0.000) 0.000 10.102 ( -0.000 0.000 0.000) 0.000 10.134 ( 0.000 0.000 0.000) 0.000 10.143 ( -0.000 -0.000 0.000) 0.000 10.143 ( 0.000 0.000 0.000) 0.000 10.143 ( -0.000 0.000 0.000) 0.000 10.176 ( 0.000 0.000 0.000) 0.000 10.176 ( 0.000 0.000 0.000) 0.000 10.226 ( 0.000 0.000 0.000) 0.000 10.226 ( -0.000 -0.000 0.000) 0.000 10.226 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 0.000) 0.000 10.251 ( 0.000 0.000 0.000) 0.000 10.271 ( -0.000 -0.000 0.000) 0.000 10.293 ( -0.000 -0.000 0.000) 0.000 10.293 ( 0.000 0.000 0.000) 0.000 10.293 ( -0.000 -0.000 0.000) 0.000 10.659 ( 0.000 0.000 0.000) 0.000 10.659 ( 0.000 0.000 0.000) 0.000 10.659 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 15.147 0.000 0.000) 15.147 0.287 ( 15.147 0.000 0.000) 15.147 0.617 ( 32.242 0.000 0.000) 32.242 0.776 ( -9.242 0.000 0.000) 9.242 0.776 ( -9.242 0.000 0.000) 9.242 0.931 ( 4.483 0.000 0.000) 4.483 0.931 ( 4.483 0.000 0.000) 4.483 0.948 ( 8.119 0.000 0.000) 8.119 0.999 ( 9.931 0.000 0.000) 9.931 1.122 ( 0.178 0.000 0.000) 0.178 1.122 ( 0.178 0.000 0.000) 0.178 1.165 ( 1.230 0.000 0.000) 1.230 1.174 ( -2.590 0.000 0.000) 2.590 1.174 ( -2.590 0.000 0.000) 2.590 1.198 ( 0.093 0.000 0.000) 0.093 1.213 ( 0.678 0.000 0.000) 0.678 1.250 ( -0.266 0.000 0.000) 0.266 1.250 ( -0.266 0.000 0.000) 0.266 1.316 ( -2.081 0.000 0.000) 2.081 1.321 ( -1.327 0.000 0.000) 1.327 1.321 ( -1.327 0.000 0.000) 1.327 1.329 ( -0.881 0.000 0.000) 0.881 1.343 ( 0.216 0.000 0.000) 0.216 1.369 ( 0.324 0.000 0.000) 0.324 1.369 ( 0.324 0.000 0.000) 0.324 1.392 ( -1.138 0.000 0.000) 1.138 1.420 ( -2.390 0.000 0.000) 2.390 1.420 ( -2.390 0.000 0.000) 2.390 1.433 ( -1.642 0.000 0.000) 1.642 1.444 ( -5.060 0.000 0.000) 5.060 1.464 ( -2.218 0.000 0.000) 2.218 1.494 ( -1.246 0.000 0.000) 1.246 1.494 ( -1.246 0.000 0.000) 1.246 1.521 ( -1.116 0.000 0.000) 1.116 1.532 ( -0.015 0.000 0.000) 0.015 1.534 ( -2.139 0.000 0.000) 2.139 1.534 ( -2.139 0.000 0.000) 2.139 1.547 ( -1.773 0.000 0.000) 1.773 1.547 ( -1.773 0.000 0.000) 1.773 1.548 ( -2.301 0.000 0.000) 2.301 1.552 ( -2.035 0.000 0.000) 2.035 1.593 ( 0.326 0.000 0.000) 0.326 1.621 ( -0.073 0.000 0.000) 0.073 1.621 ( -0.073 0.000 0.000) 0.073 1.652 ( -9.289 0.000 0.000) 9.289 1.655 ( -1.600 0.000 0.000) 1.600 1.655 ( -1.600 0.000 0.000) 1.600 1.662 ( 1.154 0.000 0.000) 1.154 1.673 ( 2.497 0.000 0.000) 2.497 1.688 ( 2.400 0.000 0.000) 2.400 1.701 ( 0.983 0.000 0.000) 0.983 1.701 ( 0.983 0.000 0.000) 0.983 1.709 ( 1.542 0.000 0.000) 1.542 1.759 ( 0.344 0.000 0.000) 0.344 1.759 ( 0.344 0.000 0.000) 0.344 1.765 ( 4.501 0.000 0.000) 4.501 1.785 ( -2.785 0.000 0.000) 2.785 1.815 ( -1.040 0.000 0.000) 1.040 1.835 ( -0.102 0.000 0.000) 0.102 1.841 ( 2.259 0.000 0.000) 2.259 1.841 ( 2.259 0.000 0.000) 2.259 1.851 ( -1.216 0.000 0.000) 1.216 1.869 ( -0.858 0.000 0.000) 0.858 1.881 ( 4.707 0.000 0.000) 4.707 1.881 ( 4.707 0.000 0.000) 4.707 1.919 ( -4.515 0.000 0.000) 4.515 1.933 ( -3.929 0.000 0.000) 3.929 1.949 ( 0.894 0.000 0.000) 0.894 1.949 ( 0.894 0.000 0.000) 0.894 1.979 ( -1.916 0.000 0.000) 1.916 2.011 ( -2.336 0.000 0.000) 2.336 2.034 ( -0.157 0.000 0.000) 0.157 2.034 ( -0.157 0.000 0.000) 0.157 2.044 ( -2.277 0.000 0.000) 2.277 2.097 ( 0.923 0.000 0.000) 0.923 2.097 ( 0.923 0.000 0.000) 0.923 2.138 ( 1.106 0.000 0.000) 1.106 2.138 ( 1.106 0.000 0.000) 1.106 2.144 ( 3.495 0.000 0.000) 3.495 2.198 ( 0.276 0.000 0.000) 0.276 2.198 ( -1.240 0.000 0.000) 1.240 2.198 ( -1.240 0.000 0.000) 1.240 2.219 ( 1.285 0.000 0.000) 1.285 2.259 ( 0.530 0.000 0.000) 0.530 2.275 ( 2.023 0.000 0.000) 2.023 2.330 ( -2.888 0.000 0.000) 2.888 2.352 ( -0.779 0.000 0.000) 0.779 2.373 ( 0.843 0.000 0.000) 0.843 2.378 ( 2.203 0.000 0.000) 2.203 2.430 ( -2.943 0.000 0.000) 2.943 2.465 ( -0.498 0.000 0.000) 0.498 2.516 ( 0.197 0.000 0.000) 0.197 2.554 ( 0.908 0.000 0.000) 0.908 2.554 ( 0.908 0.000 0.000) 0.908 2.560 ( -1.478 0.000 0.000) 1.478 2.612 ( 0.930 0.000 0.000) 0.930 2.722 ( 0.256 0.000 0.000) 0.256 2.722 ( 0.256 0.000 0.000) 0.256 2.737 ( -0.070 0.000 0.000) 0.070 2.743 ( 0.441 0.000 0.000) 0.441 2.743 ( 0.441 0.000 0.000) 0.441 2.764 ( 2.943 0.000 0.000) 2.943 2.782 ( -1.360 0.000 0.000) 1.360 2.785 ( -0.760 0.000 0.000) 0.760 2.785 ( -0.760 0.000 0.000) 0.760 2.785 ( -0.174 0.000 0.000) 0.174 2.807 ( 0.590 0.000 0.000) 0.590 2.807 ( 0.590 0.000 0.000) 0.590 2.829 ( -0.772 0.000 0.000) 0.772 2.829 ( -1.368 0.000 0.000) 1.368 2.829 ( -0.603 0.000 0.000) 0.603 2.859 ( 1.866 0.000 0.000) 1.866 2.861 ( 0.199 0.000 0.000) 0.199 2.864 ( -0.429 0.000 0.000) 0.429 2.864 ( -0.429 0.000 0.000) 0.429 2.907 ( 0.034 0.000 0.000) 0.034 2.911 ( 0.093 0.000 0.000) 0.093 2.911 ( 0.093 0.000 0.000) 0.093 2.938 ( 1.098 0.000 0.000) 1.098 2.938 ( 1.098 0.000 0.000) 1.098 2.946 ( 2.482 0.000 0.000) 2.482 2.960 ( -1.144 0.000 0.000) 1.144 2.964 ( -0.069 0.000 0.000) 0.069 2.971 ( -0.035 0.000 0.000) 0.035 2.971 ( -0.035 0.000 0.000) 0.035 3.000 ( -0.460 0.000 0.000) 0.460 3.000 ( -0.460 0.000 0.000) 0.460 3.008 ( -0.687 0.000 0.000) 0.687 3.012 ( -0.210 0.000 0.000) 0.210 3.023 ( -0.817 0.000 0.000) 0.817 3.023 ( -0.817 0.000 0.000) 0.817 3.024 ( -0.827 0.000 0.000) 0.827 3.030 ( 0.223 0.000 0.000) 0.223 3.034 ( 0.028 0.000 0.000) 0.028 3.034 ( 0.028 0.000 0.000) 0.028 3.045 ( -0.261 0.000 0.000) 0.261 3.099 ( -0.113 0.000 0.000) 0.113 3.099 ( -0.113 0.000 0.000) 0.113 3.101 ( 2.154 0.000 0.000) 2.154 3.133 ( 1.122 0.000 0.000) 1.122 3.145 ( 0.101 0.000 0.000) 0.101 3.145 ( 0.101 0.000 0.000) 0.101 3.223 ( 3.803 0.000 0.000) 3.803 3.460 ( -5.638 0.000 0.000) 5.638 3.975 ( -0.482 0.000 0.000) 0.482 3.975 ( -0.482 0.000 0.000) 0.482 3.986 ( 0.867 0.000 0.000) 0.867 4.115 ( -5.160 0.000 0.000) 5.160 4.168 ( 0.390 0.000 0.000) 0.390 4.179 ( 0.444 0.000 0.000) 0.444 4.198 ( 0.273 0.000 0.000) 0.273 4.211 ( 1.145 0.000 0.000) 1.145 4.274 ( -2.243 0.000 0.000) 2.243 4.281 ( -1.766 0.000 0.000) 1.766 4.314 ( 0.209 0.000 0.000) 0.209 4.314 ( 0.209 0.000 0.000) 0.209 4.339 ( 2.202 0.000 0.000) 2.202 4.401 ( -0.885 0.000 0.000) 0.885 4.423 ( -2.451 0.000 0.000) 2.451 4.471 ( -2.025 0.000 0.000) 2.025 4.488 ( 0.508 0.000 0.000) 0.508 4.488 ( 0.508 0.000 0.000) 0.508 4.663 ( 1.091 0.000 0.000) 1.091 4.663 ( 1.091 0.000 0.000) 1.091 4.670 ( 9.050 0.000 0.000) 9.050 4.733 ( -0.566 0.000 0.000) 0.566 4.733 ( -0.566 0.000 0.000) 0.566 4.775 ( 2.734 0.000 0.000) 2.734 4.852 ( -2.390 0.000 0.000) 2.390 4.852 ( -2.390 0.000 0.000) 2.390 4.870 ( -1.226 0.000 0.000) 1.226 4.888 ( -1.159 0.000 0.000) 1.159 4.888 ( -0.804 0.000 0.000) 0.804 4.902 ( -1.308 0.000 0.000) 1.308 4.909 ( 0.546 0.000 0.000) 0.546 4.909 ( 0.546 0.000 0.000) 0.546 5.002 ( 0.597 0.000 0.000) 0.597 5.003 ( 1.388 0.000 0.000) 1.388 5.006 ( 1.825 0.000 0.000) 1.825 5.006 ( 1.825 0.000 0.000) 1.825 5.050 ( -0.354 0.000 0.000) 0.354 5.050 ( -0.354 0.000 0.000) 0.354 5.077 ( 2.125 0.000 0.000) 2.125 5.162 ( -1.748 0.000 0.000) 1.748 9.891 ( 0.462 0.000 0.000) 0.462 9.891 ( 0.462 0.000 0.000) 0.462 9.947 ( 1.391 0.000 0.000) 1.391 10.008 ( -1.174 0.000 0.000) 1.174 10.087 ( -0.992 0.000 0.000) 0.992 10.092 ( -0.224 0.000 0.000) 0.224 10.092 ( -0.224 0.000 0.000) 0.224 10.094 ( -0.847 0.000 0.000) 0.847 10.099 ( 0.574 0.000 0.000) 0.574 10.099 ( 0.574 0.000 0.000) 0.574 10.113 ( 2.201 0.000 0.000) 2.201 10.142 ( 0.665 0.000 0.000) 0.665 10.143 ( -0.353 0.000 0.000) 0.353 10.143 ( -0.353 0.000 0.000) 0.353 10.147 ( 0.184 0.000 0.000) 0.184 10.155 ( -0.890 0.000 0.000) 0.890 10.176 ( 0.148 0.000 0.000) 0.148 10.197 ( -1.431 0.000 0.000) 1.431 10.197 ( -1.431 0.000 0.000) 1.431 10.220 ( -0.964 0.000 0.000) 0.964 10.231 ( -0.879 0.000 0.000) 0.879 10.231 ( -0.879 0.000 0.000) 0.879 10.233 ( 0.943 0.000 0.000) 0.943 10.249 ( 0.255 0.000 0.000) 0.255 10.253 ( 0.128 0.000 0.000) 0.128 10.268 ( -0.257 0.000 0.000) 0.257 10.360 ( 4.940 0.000 0.000) 4.940 10.360 ( 4.940 0.000 0.000) 4.940 10.623 ( -3.450 0.000 0.000) 3.450 10.623 ( -3.450 0.000 0.000) 3.450 10.673 ( 1.580 0.000 0.000) 1.580 10.766 ( -2.271 0.000 0.000) 2.271 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 0.000 0.000) 0.000 0.541 ( 0.000 0.000 0.000) 0.000 0.573 ( -0.000 0.000 0.000) 0.000 0.573 ( -0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.093 ( -2.559 0.000 0.000) 2.559 1.093 ( 2.559 0.000 0.000) 2.559 1.110 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.161 ( -8.694 0.000 0.000) 8.694 1.161 ( 8.694 0.000 0.000) 8.694 1.172 ( -0.000 0.000 0.000) 0.000 1.172 ( -0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.188 ( -14.226 0.000 0.000) 14.226 1.188 ( 14.226 0.000 0.000) 14.226 1.271 ( -4.188 0.000 0.000) 4.188 1.271 ( 4.188 0.000 0.000) 4.188 1.335 ( -5.737 0.000 0.000) 5.737 1.335 ( 5.737 0.000 0.000) 5.737 1.344 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.346 ( -0.000 0.000 0.000) 0.000 1.346 ( -0.000 0.000 0.000) 0.000 1.384 ( -0.901 0.000 0.000) 0.901 1.384 ( 0.901 0.000 0.000) 0.901 1.419 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.453 ( -1.794 0.000 0.000) 1.794 1.453 ( 1.794 0.000 0.000) 1.794 1.486 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.497 ( -0.000 0.000 0.000) 0.000 1.497 ( -0.000 0.000 0.000) 0.000 1.513 ( -0.734 0.000 0.000) 0.734 1.513 ( 0.734 0.000 0.000) 0.734 1.529 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.531 ( -0.328 0.000 0.000) 0.328 1.531 ( 0.328 0.000 0.000) 0.328 1.617 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.644 ( -2.956 0.000 0.000) 2.956 1.644 ( 2.956 0.000 0.000) 2.956 1.718 ( -1.842 0.000 0.000) 1.842 1.718 ( 1.842 0.000 0.000) 1.842 1.723 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.745 ( -2.623 0.000 0.000) 2.623 1.745 ( 2.623 0.000 0.000) 2.623 1.752 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.785 ( -4.601 0.000 0.000) 4.601 1.785 ( 4.601 0.000 0.000) 4.601 1.849 ( -1.621 0.000 0.000) 1.621 1.849 ( 1.621 0.000 0.000) 1.621 1.870 ( -0.396 0.000 0.000) 0.396 1.870 ( 0.396 0.000 0.000) 0.396 1.871 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.944 ( -1.225 0.000 0.000) 1.225 1.944 ( 1.225 0.000 0.000) 1.225 1.978 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 1.999 ( -1.773 0.000 0.000) 1.773 1.999 ( 1.773 0.000 0.000) 1.773 2.021 ( 0.000 0.000 0.000) 0.000 2.021 ( 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 2.159 ( -0.000 0.000 0.000) 0.000 2.159 ( -0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.193 ( -1.347 0.000 0.000) 1.347 2.193 ( 1.347 0.000 0.000) 1.347 2.255 ( -1.817 0.000 0.000) 1.817 2.255 ( 1.817 0.000 0.000) 1.817 2.285 ( -0.147 0.000 0.000) 0.147 2.285 ( 0.147 0.000 0.000) 0.147 2.367 ( -2.377 0.000 0.000) 2.377 2.367 ( 2.377 0.000 0.000) 2.377 2.392 ( -1.155 0.000 0.000) 1.155 2.392 ( 1.155 0.000 0.000) 1.155 2.485 ( -2.258 0.000 0.000) 2.258 2.485 ( 2.258 0.000 0.000) 2.258 2.567 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.579 ( -2.696 0.000 0.000) 2.696 2.579 ( 2.696 0.000 0.000) 2.696 2.725 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.754 ( -1.559 0.000 0.000) 1.559 2.754 ( 1.559 0.000 0.000) 1.559 2.769 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.784 ( -0.130 0.000 0.000) 0.130 2.784 ( 0.130 0.000 0.000) 0.130 2.809 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.849 ( -1.132 0.000 0.000) 1.132 2.849 ( 1.132 0.000 0.000) 1.132 2.871 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.930 ( -1.728 0.000 0.000) 1.728 2.930 ( 1.728 0.000 0.000) 1.728 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( -4.077 0.000 0.000) 4.077 2.942 ( 4.077 0.000 0.000) 4.077 2.967 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 2.986 ( -1.695 0.000 0.000) 1.695 2.986 ( 1.695 0.000 0.000) 1.695 3.000 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.002 ( -0.034 0.000 0.000) 0.034 3.002 ( 0.034 0.000 0.000) 0.034 3.012 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.036 ( -0.304 0.000 0.000) 0.304 3.036 ( 0.304 0.000 0.000) 0.304 3.100 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.130 ( -0.833 0.000 0.000) 0.833 3.130 ( 0.833 0.000 0.000) 0.833 3.145 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.336 ( -7.124 0.000 0.000) 7.124 3.336 ( 7.124 0.000 0.000) 7.124 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.025 ( -3.625 0.000 0.000) 3.625 4.025 ( 3.625 0.000 0.000) 3.625 4.177 ( -0.478 0.000 0.000) 0.478 4.177 ( 0.478 0.000 0.000) 0.478 4.219 ( -1.533 0.000 0.000) 1.533 4.219 ( 1.533 0.000 0.000) 1.533 4.248 ( -1.129 0.000 0.000) 1.129 4.248 ( 1.129 0.000 0.000) 1.129 4.317 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.379 ( -2.128 0.000 0.000) 2.128 4.379 ( 2.128 0.000 0.000) 2.128 4.428 ( -2.507 0.000 0.000) 2.507 4.428 ( 2.507 0.000 0.000) 2.507 4.494 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.804 ( -3.474 0.000 0.000) 3.474 4.804 ( 3.474 0.000 0.000) 3.474 4.824 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.835 ( -0.010 0.000 0.000) 0.010 4.835 ( 0.010 0.000 0.000) 0.010 4.892 ( -0.338 0.000 0.000) 0.338 4.892 ( 0.338 0.000 0.000) 0.338 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 5.014 ( -0.248 0.000 0.000) 0.248 5.014 ( 0.248 0.000 0.000) 0.248 5.034 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.121 ( -2.492 0.000 0.000) 2.492 5.121 ( 2.492 0.000 0.000) 2.492 9.897 ( 0.000 0.000 0.000) 0.000 9.897 ( 0.000 0.000 0.000) 0.000 9.979 ( -1.847 0.000 0.000) 1.847 9.979 ( 1.847 0.000 0.000) 1.847 10.079 ( -0.362 0.000 0.000) 0.362 10.079 ( 0.362 0.000 0.000) 0.362 10.085 ( 0.000 0.000 0.000) 0.000 10.085 ( 0.000 0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 10.143 ( -0.447 0.000 0.000) 0.447 10.143 ( 0.447 0.000 0.000) 0.447 10.152 ( -0.295 0.000 0.000) 0.295 10.152 ( 0.295 0.000 0.000) 0.295 10.188 ( -1.507 0.000 0.000) 1.507 10.188 ( 1.507 0.000 0.000) 1.507 10.189 ( 0.000 0.000 0.000) 0.000 10.189 ( 0.000 0.000 0.000) 0.000 10.219 ( 0.000 0.000 0.000) 0.000 10.219 ( 0.000 0.000 0.000) 0.000 10.248 ( -0.299 0.000 0.000) 0.299 10.248 ( 0.299 0.000 0.000) 0.299 10.261 ( -0.606 0.000 0.000) 0.606 10.261 ( 0.606 0.000 0.000) 0.606 10.424 ( 0.000 0.000 0.000) 0.000 10.424 ( 0.000 0.000 0.000) 0.000 10.572 ( 0.000 0.000 0.000) 0.000 10.572 ( 0.000 0.000 0.000) 0.000 10.716 ( -2.814 0.000 0.000) 2.814 10.716 ( 2.814 0.000 0.000) 2.814 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 11.033 11.033 0.000) 15.604 0.514 ( 13.052 13.052 0.000) 18.459 0.796 ( 19.318 19.318 0.000) 27.320 0.819 ( -1.358 -1.358 0.000) 1.920 0.849 ( -0.401 -0.401 0.000) 0.567 0.892 ( 2.020 2.020 0.000) 2.857 0.896 ( 0.498 0.498 0.000) 0.705 0.981 ( 4.346 4.346 0.000) 6.146 1.050 ( 6.478 6.478 0.000) 9.161 1.086 ( -0.762 -0.762 0.000) 1.078 1.133 ( 0.552 0.552 0.000) 0.780 1.140 ( -5.178 -5.178 0.000) 7.323 1.160 ( -1.403 -1.403 0.000) 1.984 1.196 ( -0.481 -0.481 0.000) 0.680 1.199 ( -1.915 -1.915 0.000) 2.709 1.224 ( 1.381 1.381 0.000) 1.954 1.236 ( -1.291 -1.291 0.000) 1.826 1.253 ( -0.308 -0.308 0.000) 0.435 1.258 ( 0.568 0.568 0.000) 0.803 1.301 ( -1.121 -1.121 0.000) 1.585 1.305 ( -1.772 -1.772 0.000) 2.506 1.313 ( -2.530 -2.530 0.000) 3.578 1.345 ( -0.853 -0.853 0.000) 1.206 1.359 ( -1.144 -1.144 0.000) 1.617 1.370 ( 0.034 0.034 0.000) 0.048 1.372 ( -0.322 -0.322 0.000) 0.455 1.409 ( -1.116 -1.116 0.000) 1.578 1.422 ( -1.686 -1.686 0.000) 2.384 1.427 ( 0.611 0.611 0.000) 0.865 1.435 ( -1.914 -1.914 0.000) 2.707 1.447 ( -2.294 -2.294 0.000) 3.244 1.471 ( -0.170 -0.170 0.000) 0.241 1.494 ( 0.126 0.126 0.000) 0.178 1.498 ( -0.795 -0.795 0.000) 1.124 1.500 ( -2.110 -2.110 0.000) 2.984 1.525 ( -0.219 -0.219 0.000) 0.310 1.529 ( -0.807 -0.807 0.000) 1.141 1.544 ( 0.312 0.312 0.000) 0.441 1.552 ( -0.383 -0.383 0.000) 0.541 1.568 ( -0.121 -0.121 0.000) 0.171 1.574 ( -1.503 -1.503 0.000) 2.126 1.596 ( 1.152 1.152 0.000) 1.630 1.607 ( 0.678 0.678 0.000) 0.959 1.638 ( -1.174 -1.174 0.000) 1.660 1.647 ( 0.434 0.434 0.000) 0.614 1.657 ( -1.848 -1.848 0.000) 2.613 1.665 ( -0.140 -0.140 0.000) 0.199 1.669 ( -0.304 -0.304 0.000) 0.430 1.681 ( -0.653 -0.653 0.000) 0.923 1.686 ( 1.139 1.139 0.000) 1.611 1.697 ( 0.359 0.359 0.000) 0.508 1.702 ( 0.244 0.244 0.000) 0.345 1.719 ( -0.944 -0.944 0.000) 1.335 1.723 ( 0.434 0.434 0.000) 0.613 1.748 ( 0.563 0.563 0.000) 0.797 1.773 ( 0.839 0.839 0.000) 1.187 1.807 ( -2.758 -2.758 0.000) 3.901 1.817 ( -0.307 -0.307 0.000) 0.435 1.822 ( -1.798 -1.798 0.000) 2.543 1.831 ( -0.663 -0.663 0.000) 0.938 1.841 ( 0.794 0.794 0.000) 1.123 1.852 ( 1.077 1.077 0.000) 1.522 1.873 ( -2.088 -2.088 0.000) 2.953 1.876 ( 1.112 1.112 0.000) 1.573 1.894 ( -1.211 -1.211 0.000) 1.713 1.916 ( 1.001 1.001 0.000) 1.416 1.916 ( -2.081 -2.081 0.000) 2.943 1.947 ( -0.424 -0.424 0.000) 0.599 1.958 ( 0.508 0.508 0.000) 0.719 1.970 ( 0.872 0.872 0.000) 1.233 1.981 ( -2.146 -2.146 0.000) 3.035 1.982 ( -0.172 -0.172 0.000) 0.243 2.050 ( -0.593 -0.593 0.000) 0.839 2.060 ( -0.127 -0.127 0.000) 0.179 2.065 ( 0.523 0.523 0.000) 0.740 2.087 ( 0.344 0.344 0.000) 0.487 2.127 ( 1.959 1.959 0.000) 2.770 2.147 ( 0.887 0.887 0.000) 1.255 2.147 ( 0.615 0.615 0.000) 0.869 2.171 ( -1.820 -1.820 0.000) 2.574 2.193 ( -0.328 -0.328 0.000) 0.463 2.240 ( 0.733 0.733 0.000) 1.037 2.246 ( 0.694 0.694 0.000) 0.981 2.259 ( 1.718 1.718 0.000) 2.429 2.294 ( -0.711 -0.711 0.000) 1.005 2.327 ( -0.289 -0.289 0.000) 0.408 2.361 ( 0.399 0.399 0.000) 0.564 2.365 ( -0.040 -0.040 0.000) 0.057 2.389 ( 0.819 0.819 0.000) 1.158 2.426 ( -1.197 -1.197 0.000) 1.693 2.437 ( -1.667 -1.667 0.000) 2.357 2.498 ( 0.494 0.494 0.000) 0.699 2.520 ( -3.355 -3.355 0.000) 4.745 2.562 ( 0.600 0.600 0.000) 0.849 2.588 ( -0.159 -0.159 0.000) 0.224 2.619 ( 0.824 0.824 0.000) 1.166 2.714 ( -0.484 -0.484 0.000) 0.685 2.715 ( -0.687 -0.687 0.000) 0.972 2.740 ( 0.989 0.989 0.000) 1.399 2.748 ( 0.581 0.581 0.000) 0.822 2.759 ( 0.955 0.955 0.000) 1.351 2.770 ( 0.069 0.069 0.000) 0.098 2.776 ( -2.098 -2.098 0.000) 2.966 2.791 ( 0.520 0.520 0.000) 0.736 2.793 ( 0.127 0.127 0.000) 0.180 2.795 ( 0.464 0.464 0.000) 0.656 2.810 ( 0.899 0.899 0.000) 1.271 2.811 ( 0.237 0.237 0.000) 0.336 2.826 ( 0.319 0.319 0.000) 0.452 2.834 ( 0.729 0.729 0.000) 1.031 2.849 ( 0.217 0.217 0.000) 0.307 2.850 ( 1.856 1.856 0.000) 2.624 2.852 ( -0.351 -0.351 0.000) 0.496 2.860 ( 0.975 0.975 0.000) 1.379 2.874 ( -0.302 -0.302 0.000) 0.428 2.888 ( -0.708 -0.708 0.000) 1.002 2.903 ( -0.456 -0.456 0.000) 0.645 2.910 ( 0.386 0.386 0.000) 0.547 2.930 ( 0.621 0.621 0.000) 0.879 2.944 ( -0.817 -0.817 0.000) 1.156 2.953 ( 0.317 0.317 0.000) 0.448 2.956 ( -1.129 -1.129 0.000) 1.596 2.961 ( -1.121 -1.121 0.000) 1.586 2.965 ( 1.099 1.099 0.000) 1.555 2.975 ( 1.184 1.184 0.000) 1.675 2.993 ( -0.363 -0.363 0.000) 0.513 2.995 ( -0.808 -0.808 0.000) 1.142 3.009 ( 0.241 0.241 0.000) 0.340 3.012 ( -0.323 -0.323 0.000) 0.457 3.025 ( 0.286 0.286 0.000) 0.405 3.026 ( -0.237 -0.237 0.000) 0.335 3.029 ( 0.298 0.298 0.000) 0.421 3.041 ( 0.679 0.679 0.000) 0.961 3.046 ( 0.629 0.629 0.000) 0.890 3.052 ( 0.178 0.178 0.000) 0.251 3.063 ( 1.039 1.039 0.000) 1.469 3.092 ( -0.541 -0.541 0.000) 0.765 3.098 ( 0.864 0.864 0.000) 1.222 3.112 ( 0.712 0.712 0.000) 1.006 3.137 ( 0.146 0.146 0.000) 0.207 3.155 ( 0.148 0.148 0.000) 0.210 3.166 ( 1.814 1.814 0.000) 2.565 3.212 ( 0.576 0.576 0.000) 0.815 3.417 ( -4.859 -4.859 0.000) 6.872 3.969 ( -0.443 -0.443 0.000) 0.626 3.975 ( -0.064 -0.064 0.000) 0.090 3.986 ( 0.421 0.421 0.000) 0.596 4.096 ( -3.141 -3.141 0.000) 4.442 4.110 ( -2.765 -2.765 0.000) 3.911 4.178 ( 0.505 0.505 0.000) 0.714 4.199 ( 0.031 0.031 0.000) 0.043 4.212 ( 0.509 0.509 0.000) 0.720 4.252 ( -1.420 -1.420 0.000) 2.008 4.262 ( -1.660 -1.660 0.000) 2.348 4.317 ( 0.269 0.269 0.000) 0.380 4.324 ( -0.048 -0.048 0.000) 0.069 4.334 ( 0.711 0.711 0.000) 1.006 4.362 ( -1.949 -1.949 0.000) 2.757 4.402 ( -1.898 -1.898 0.000) 2.684 4.407 ( -1.641 -1.641 0.000) 2.321 4.496 ( 0.580 0.580 0.000) 0.820 4.610 ( 2.801 2.801 0.000) 3.961 4.643 ( 3.780 3.780 0.000) 5.345 4.677 ( 1.231 1.231 0.000) 1.742 4.717 ( 1.067 1.067 0.000) 1.509 4.729 ( 0.069 0.069 0.000) 0.097 4.776 ( 1.035 1.035 0.000) 1.463 4.780 ( 2.443 2.443 0.000) 3.455 4.835 ( -1.543 -1.543 0.000) 2.183 4.843 ( -1.331 -1.331 0.000) 1.882 4.847 ( -1.211 -1.211 0.000) 1.712 4.890 ( -0.675 -0.675 0.000) 0.955 4.891 ( -0.787 -0.787 0.000) 1.114 4.903 ( 0.389 0.389 0.000) 0.550 4.904 ( 0.121 0.121 0.000) 0.171 4.924 ( 0.625 0.625 0.000) 0.884 4.983 ( -0.678 -0.678 0.000) 0.959 4.993 ( 0.388 0.388 0.000) 0.549 5.017 ( 0.651 0.651 0.000) 0.920 5.023 ( 1.583 1.583 0.000) 2.238 5.047 ( -0.177 -0.177 0.000) 0.251 5.060 ( 0.579 0.579 0.000) 0.819 5.104 ( 2.405 2.405 0.000) 3.401 5.181 ( -0.207 -0.207 0.000) 0.293 9.895 ( 0.286 0.286 0.000) 0.404 9.907 ( 1.054 1.054 0.000) 1.490 9.942 ( 0.393 0.393 0.000) 0.555 10.001 ( -0.842 -0.842 0.000) 1.191 10.040 ( -1.221 -1.221 0.000) 1.726 10.071 ( -1.133 -1.133 0.000) 1.602 10.084 ( -0.857 -0.857 0.000) 1.212 10.100 ( 0.418 0.418 0.000) 0.591 10.101 ( 0.444 0.444 0.000) 0.627 10.128 ( 0.415 0.415 0.000) 0.587 10.138 ( -0.437 -0.437 0.000) 0.617 10.142 ( 0.606 0.606 0.000) 0.857 10.148 ( 0.484 0.484 0.000) 0.684 10.153 ( 0.918 0.918 0.000) 1.299 10.167 ( 0.506 0.506 0.000) 0.716 10.167 ( 0.419 0.419 0.000) 0.593 10.178 ( -0.361 -0.361 0.000) 0.510 10.185 ( 1.851 1.851 0.000) 2.618 10.188 ( -0.257 -0.257 0.000) 0.364 10.209 ( -0.549 -0.549 0.000) 0.776 10.217 ( -0.514 -0.514 0.000) 0.728 10.229 ( -0.651 -0.651 0.000) 0.921 10.250 ( 0.069 0.069 0.000) 0.097 10.254 ( 0.167 0.167 0.000) 0.236 10.272 ( 0.489 0.489 0.000) 0.691 10.309 ( 1.946 1.946 0.000) 2.752 10.344 ( 1.388 1.388 0.000) 1.962 10.394 ( 3.386 3.386 0.000) 4.788 10.588 ( -3.407 -3.407 0.000) 4.818 10.632 ( -1.420 -1.420 0.000) 2.008 10.635 ( -1.311 -1.311 0.000) 1.854 10.724 ( -3.135 -3.135 0.000) 4.434 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.000 8.130 0.000) 8.130 0.647 ( -0.000 7.266 0.000) 7.266 0.704 ( 0.000 13.515 0.000) 13.515 0.733 ( -0.000 13.175 0.000) 13.175 0.957 ( 0.000 -5.774 0.000) 5.774 1.012 ( 0.000 -9.185 0.000) 9.185 1.050 ( 0.000 2.306 0.000) 2.306 1.063 ( -0.000 -3.882 0.000) 3.882 1.073 ( 0.000 -1.903 0.000) 1.903 1.100 ( 0.000 -1.838 0.000) 1.838 1.122 ( 0.000 0.497 0.000) 0.497 1.128 ( -0.000 0.082 0.000) 0.082 1.170 ( -0.000 2.696 0.000) 2.696 1.185 ( 0.000 1.310 0.000) 1.310 1.191 ( -0.000 -0.744 0.000) 0.744 1.225 ( 0.000 2.021 0.000) 2.021 1.240 ( 0.000 1.926 0.000) 1.926 1.253 ( -0.000 3.406 0.000) 3.406 1.270 ( 0.000 1.237 0.000) 1.237 1.277 ( 0.000 0.228 0.000) 0.228 1.278 ( -0.000 -1.984 0.000) 1.984 1.302 ( 0.000 -0.899 0.000) 0.899 1.326 ( 0.000 -0.563 0.000) 0.563 1.331 ( -0.000 -0.940 0.000) 0.940 1.353 ( 0.000 -0.576 0.000) 0.576 1.359 ( 0.000 0.214 0.000) 0.214 1.376 ( 0.000 -0.873 0.000) 0.873 1.384 ( 0.000 -2.075 0.000) 2.075 1.393 ( 0.000 0.167 0.000) 0.167 1.429 ( 0.000 -1.946 0.000) 1.946 1.436 ( 0.000 -2.596 0.000) 2.596 1.462 ( -0.156 1.571 0.000) 1.579 1.462 ( 0.156 2.558 0.000) 2.562 1.495 ( 0.000 0.142 0.000) 0.142 1.498 ( -0.000 1.792 0.000) 1.792 1.507 ( 0.000 1.339 0.000) 1.339 1.527 ( 0.000 0.496 0.000) 0.496 1.534 ( -0.000 -0.786 0.000) 0.786 1.539 ( -0.011 1.843 0.000) 1.843 1.539 ( 0.011 2.175 0.000) 2.175 1.547 ( 0.000 1.282 0.000) 1.282 1.593 ( 0.000 -1.140 0.000) 1.140 1.601 ( 0.000 -1.674 0.000) 1.674 1.601 ( -0.000 3.962 0.000) 3.962 1.638 ( 0.000 0.792 0.000) 0.792 1.638 ( -0.000 0.679 0.000) 0.679 1.661 ( 0.000 -1.099 0.000) 1.099 1.667 ( 0.000 -0.192 0.000) 0.192 1.694 ( 0.000 -4.358 0.000) 4.358 1.699 ( -0.000 -2.021 0.000) 2.021 1.715 ( 0.000 0.060 0.000) 0.060 1.719 ( -0.000 0.036 0.000) 0.036 1.721 ( 0.000 -0.035 0.000) 0.035 1.743 ( 0.000 -0.190 0.000) 0.190 1.757 ( 0.000 -0.840 0.000) 0.840 1.760 ( -0.000 2.069 0.000) 2.069 1.782 ( 0.000 0.881 0.000) 0.881 1.783 ( -0.000 0.866 0.000) 0.866 1.814 ( 0.000 -3.509 0.000) 3.509 1.820 ( 0.000 -2.234 0.000) 2.234 1.845 ( 0.000 -1.412 0.000) 1.412 1.851 ( 0.000 -2.268 0.000) 2.268 1.879 ( 0.000 -0.195 0.000) 0.195 1.886 ( 0.000 -3.886 0.000) 3.886 1.897 ( 0.000 1.327 0.000) 1.327 1.909 ( -0.000 -2.098 0.000) 2.098 1.933 ( 0.000 -1.177 0.000) 1.177 1.950 ( 0.000 1.151 0.000) 1.151 1.955 ( 0.000 0.308 0.000) 0.308 1.969 ( 0.000 -3.247 0.000) 3.247 1.984 ( 0.000 -0.379 0.000) 0.379 2.008 ( 0.000 -1.578 0.000) 1.578 2.018 ( 0.000 -7.563 0.000) 7.563 2.051 ( 0.000 -0.355 0.000) 0.355 2.074 ( 0.000 3.051 0.000) 3.051 2.084 ( 0.000 -0.866 0.000) 0.866 2.138 ( 0.000 -0.200 0.000) 0.200 2.153 ( -0.000 2.221 0.000) 2.221 2.155 ( 0.000 1.091 0.000) 1.091 2.162 ( 0.000 0.444 0.000) 0.444 2.221 ( 0.000 1.713 0.000) 1.713 2.222 ( -0.000 1.724 0.000) 1.724 2.261 ( 0.000 0.626 0.000) 0.626 2.267 ( -0.000 0.341 0.000) 0.341 2.302 ( 0.000 1.583 0.000) 1.583 2.306 ( 0.000 0.787 0.000) 0.787 2.371 ( -0.000 -0.111 0.000) 0.111 2.374 ( 0.000 0.771 0.000) 0.771 2.387 ( -0.000 0.208 0.000) 0.208 2.387 ( 0.000 -0.738 0.000) 0.738 2.452 ( 0.000 -2.889 0.000) 2.889 2.466 ( 0.000 -2.681 0.000) 2.681 2.513 ( 0.000 0.246 0.000) 0.246 2.568 ( 0.000 -0.236 0.000) 0.236 2.578 ( 0.000 0.506 0.000) 0.506 2.625 ( 0.000 -0.899 0.000) 0.899 2.711 ( 0.000 -0.649 0.000) 0.649 2.727 ( 0.000 -0.746 0.000) 0.746 2.730 ( -0.000 -1.704 0.000) 1.704 2.748 ( 0.000 -0.017 0.000) 0.017 2.759 ( 0.000 0.288 0.000) 0.288 2.768 ( 0.000 0.867 0.000) 0.867 2.781 ( 0.000 0.561 0.000) 0.561 2.782 ( -0.000 -0.290 0.000) 0.290 2.793 ( 0.000 2.076 0.000) 2.076 2.803 ( 0.000 1.363 0.000) 1.363 2.804 ( -0.000 0.245 0.000) 0.245 2.817 ( 0.000 1.199 0.000) 1.199 2.821 ( 0.000 0.964 0.000) 0.964 2.828 ( 0.000 0.716 0.000) 0.716 2.854 ( 0.000 0.489 0.000) 0.489 2.862 ( 0.000 0.226 0.000) 0.226 2.868 ( 0.000 0.287 0.000) 0.287 2.879 ( 0.000 1.172 0.000) 1.172 2.894 ( 0.000 -1.856 0.000) 1.856 2.896 ( 0.000 -1.194 0.000) 1.194 2.912 ( -0.000 -0.779 0.000) 0.779 2.912 ( 0.000 -1.827 0.000) 1.827 2.923 ( 0.000 0.106 0.000) 0.106 2.934 ( 0.000 -0.559 0.000) 0.559 2.937 ( 0.000 0.041 0.000) 0.041 2.947 ( 0.000 0.452 0.000) 0.452 2.960 ( 0.000 -1.195 0.000) 1.195 2.976 ( 0.000 0.637 0.000) 0.637 2.984 ( 0.000 0.081 0.000) 0.081 2.994 ( 0.000 1.016 0.000) 1.016 2.999 ( -0.000 -0.477 0.000) 0.477 3.003 ( 0.000 0.532 0.000) 0.532 3.015 ( 0.000 1.210 0.000) 1.210 3.022 ( 0.000 -0.070 0.000) 0.070 3.029 ( 0.000 0.776 0.000) 0.776 3.033 ( -0.000 1.832 0.000) 1.832 3.038 ( 0.000 0.666 0.000) 0.666 3.043 ( 0.000 1.593 0.000) 1.593 3.055 ( 0.000 1.984 0.000) 1.984 3.074 ( 0.000 0.711 0.000) 0.711 3.087 ( 0.000 -1.190 0.000) 1.190 3.107 ( 0.000 0.820 0.000) 0.820 3.129 ( 0.000 0.033 0.000) 0.033 3.130 ( 0.000 0.923 0.000) 0.923 3.151 ( 0.000 0.644 0.000) 0.644 3.161 ( 0.000 2.047 0.000) 2.047 3.295 ( 0.000 -4.252 0.000) 4.252 3.310 ( -0.000 -2.809 0.000) 2.809 3.964 ( 0.000 -0.406 0.000) 0.406 3.973 ( 0.000 0.484 0.000) 0.484 4.017 ( 0.000 -0.667 0.000) 0.667 4.019 ( -0.000 -0.606 0.000) 0.606 4.102 ( 0.000 -6.137 0.000) 6.137 4.183 ( 0.000 0.686 0.000) 0.686 4.208 ( -0.000 -0.723 0.000) 0.723 4.220 ( 0.000 -0.068 0.000) 0.068 4.229 ( 0.000 -0.626 0.000) 0.626 4.238 ( 0.000 -1.063 0.000) 1.063 4.318 ( 0.000 -0.405 0.000) 0.405 4.321 ( 0.000 0.262 0.000) 0.262 4.351 ( 0.000 -1.100 0.000) 1.100 4.357 ( 0.000 -4.026 0.000) 4.026 4.377 ( 0.000 -0.232 0.000) 0.232 4.390 ( 0.000 -1.490 0.000) 1.490 4.502 ( 0.000 0.552 0.000) 0.552 4.613 ( 0.000 7.010 0.000) 7.010 4.692 ( 0.000 1.457 0.000) 1.457 4.720 ( 0.000 -0.363 0.000) 0.363 4.723 ( 0.000 0.286 0.000) 0.286 4.724 ( -0.000 2.492 0.000) 2.492 4.785 ( -0.000 -1.119 0.000) 1.119 4.808 ( -0.000 -1.580 0.000) 1.580 4.814 ( 0.000 -0.881 0.000) 0.881 4.834 ( 0.000 0.134 0.000) 0.134 4.841 ( 0.000 0.503 0.000) 0.503 4.857 ( 0.000 2.149 0.000) 2.149 4.885 ( 0.000 -0.499 0.000) 0.499 4.903 ( 0.000 0.892 0.000) 0.892 4.910 ( 0.000 -0.086 0.000) 0.086 4.929 ( 0.000 1.182 0.000) 1.182 4.979 ( 0.000 -1.600 0.000) 1.600 5.007 ( 0.000 -0.599 0.000) 0.599 5.018 ( 0.000 -1.295 0.000) 1.295 5.043 ( 0.000 1.151 0.000) 1.151 5.047 ( 0.000 0.804 0.000) 0.804 5.065 ( 0.000 1.809 0.000) 1.809 5.151 ( 0.000 1.808 0.000) 1.808 5.151 ( -0.000 1.778 0.000) 1.778 9.898 ( 0.000 0.071 0.000) 0.071 9.915 ( 0.000 1.839 0.000) 1.839 9.963 ( 0.000 -1.219 0.000) 1.219 9.979 ( 0.000 -0.276 0.000) 0.276 10.029 ( 0.000 -1.372 0.000) 1.372 10.060 ( 0.000 -1.175 0.000) 1.175 10.074 ( 0.000 -0.886 0.000) 0.886 10.106 ( 0.000 -0.672 0.000) 0.672 10.109 ( 0.000 -0.793 0.000) 0.793 10.125 ( 0.000 0.711 0.000) 0.711 10.130 ( 0.000 0.423 0.000) 0.423 10.150 ( 0.000 -0.055 0.000) 0.055 10.151 ( 0.000 1.326 0.000) 1.326 10.164 ( 0.000 1.163 0.000) 1.163 10.169 ( 0.000 1.596 0.000) 1.596 10.177 ( 0.000 -0.065 0.000) 0.065 10.187 ( 0.000 -0.493 0.000) 0.493 10.188 ( 0.000 1.389 0.000) 1.389 10.197 ( 0.000 0.545 0.000) 0.545 10.202 ( -0.000 0.325 0.000) 0.325 10.212 ( 0.000 0.407 0.000) 0.407 10.221 ( 0.000 1.985 0.000) 1.985 10.252 ( -0.000 0.167 0.000) 0.167 10.253 ( 0.000 0.184 0.000) 0.184 10.273 ( 0.000 1.836 0.000) 1.836 10.303 ( 0.000 3.489 0.000) 3.489 10.399 ( 0.000 -2.582 0.000) 2.582 10.446 ( 0.000 2.250 0.000) 2.250 10.536 ( 0.000 -3.349 0.000) 3.349 10.575 ( 0.000 0.576 0.000) 0.576 10.661 ( 0.000 -4.887 0.000) 4.887 10.676 ( -0.000 -3.558 0.000) 3.558 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.815 ( -0.000 -0.000 0.000) 0.000 0.850 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.185 ( -0.000 -0.000 0.000) 0.000 1.190 ( -0.000 -0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.246 ( 0.000 0.000 0.000) 0.000 1.264 ( -0.000 -0.000 0.000) 0.000 1.267 ( -0.000 -0.000 0.000) 0.000 1.296 ( -0.000 -0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.334 ( -0.000 -0.000 0.000) 0.000 1.358 ( -0.000 -0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.433 ( -0.000 -0.000 0.000) 0.000 1.452 ( -0.000 -0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.525 ( -0.000 -0.000 0.000) 0.000 1.531 ( -0.000 -0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.558 ( -0.000 -0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.562 ( -0.000 -0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.643 ( -0.000 -0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.674 ( -0.000 -0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.695 ( -0.000 -0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.819 ( -0.000 -0.000 0.000) 0.000 1.843 ( -0.000 -0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.997 ( -0.000 -0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.104 ( -0.000 -0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.406 ( -0.000 -0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.747 ( -0.000 -0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.866 ( -0.000 -0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.882 ( -0.000 -0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.989 ( -0.000 -0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.068 ( -0.000 -0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.247 ( -0.000 -0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.307 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.776 ( -0.000 -0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.943 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 9.898 ( 0.000 0.000 0.000) 0.000 9.950 ( 0.000 0.000 0.000) 0.000 9.950 ( 0.000 0.000 0.000) 0.000 9.961 ( -0.000 -0.000 0.000) 0.000 10.018 ( 0.000 0.000 0.000) 0.000 10.050 ( 0.000 0.000 0.000) 0.000 10.065 ( 0.000 0.000 0.000) 0.000 10.099 ( 0.000 0.000 0.000) 0.000 10.099 ( 0.000 0.000 0.000) 0.000 10.135 ( 0.000 0.000 0.000) 0.000 10.135 ( 0.000 0.000 0.000) 0.000 10.147 ( 0.000 0.000 0.000) 0.000 10.161 ( 0.000 0.000 0.000) 0.000 10.172 ( 0.000 0.000 0.000) 0.000 10.177 ( 0.000 0.000 0.000) 0.000 10.186 ( 0.000 0.000 0.000) 0.000 10.192 ( 0.000 0.000 0.000) 0.000 10.195 ( -0.000 -0.000 0.000) 0.000 10.195 ( 0.000 0.000 0.000) 0.000 10.207 ( 0.000 0.000 0.000) 0.000 10.207 ( 0.000 0.000 0.000) 0.000 10.254 ( 0.000 0.000 0.000) 0.000 10.254 ( 0.000 0.000 0.000) 0.000 10.263 ( 0.000 0.000 0.000) 0.000 10.315 ( 0.000 0.000 0.000) 0.000 10.351 ( 0.000 0.000 0.000) 0.000 10.351 ( 0.000 0.000 0.000) 0.000 10.484 ( 0.000 0.000 0.000) 0.000 10.488 ( 0.000 0.000 0.000) 0.000 10.593 ( 0.000 0.000 0.000) 0.000 10.593 ( 0.000 0.000 0.000) 0.000 10.623 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 9.673 9.673 9.673) 16.754 0.582 ( 9.673 9.673 9.673) 16.754 0.881 ( 1.182 1.182 1.182) 2.047 0.881 ( 1.182 1.182 1.182) 2.047 0.908 ( 1.507 1.507 1.507) 2.609 0.948 ( 14.740 14.740 14.740) 25.531 0.964 ( 4.061 4.061 4.061) 7.034 0.980 ( 1.343 1.343 1.343) 2.326 0.980 ( 1.343 1.343 1.343) 2.326 1.107 ( 0.272 0.272 0.272) 0.471 1.107 ( 0.272 0.272 0.272) 0.471 1.132 ( -3.402 -3.402 -3.402) 5.892 1.132 ( -3.402 -3.402 -3.402) 5.892 1.167 ( -1.869 -1.869 -1.869) 3.238 1.174 ( -2.462 -2.462 -2.462) 4.264 1.229 ( 0.732 0.732 0.732) 1.268 1.232 ( -1.740 -1.740 -1.740) 3.014 1.232 ( -1.740 -1.740 -1.740) 3.014 1.273 ( 0.710 0.710 0.710) 1.231 1.273 ( 0.710 0.710 0.710) 1.231 1.282 ( 0.337 0.337 0.337) 0.584 1.330 ( -1.480 -1.480 -1.480) 2.563 1.330 ( -1.480 -1.480 -1.480) 2.563 1.359 ( -0.579 -0.579 -0.579) 1.002 1.374 ( -0.792 -0.792 -0.792) 1.372 1.374 ( -0.792 -0.792 -0.792) 1.372 1.382 ( 0.350 0.350 0.350) 0.606 1.392 ( -0.148 -0.148 -0.148) 0.257 1.392 ( -0.148 -0.148 -0.148) 0.257 1.456 ( -1.704 -1.704 -1.704) 2.951 1.456 ( -1.704 -1.704 -1.704) 2.951 1.476 ( -1.583 -1.583 -1.583) 2.742 1.494 ( -0.074 -0.074 -0.074) 0.128 1.501 ( -0.485 -0.485 -0.485) 0.841 1.501 ( -0.485 -0.485 -0.485) 0.841 1.525 ( 1.420 1.420 1.420) 2.460 1.525 ( 1.420 1.420 1.420) 2.460 1.546 ( 1.149 1.149 1.149) 1.991 1.563 ( 0.302 0.302 0.302) 0.524 1.563 ( 0.302 0.302 0.302) 0.524 1.588 ( -0.225 -0.225 -0.225) 0.390 1.605 ( 0.899 0.899 0.899) 1.557 1.619 ( -0.989 -0.989 -0.989) 1.712 1.619 ( -0.989 -0.989 -0.989) 1.712 1.648 ( -0.369 -0.369 -0.369) 0.639 1.648 ( -0.369 -0.369 -0.369) 0.639 1.675 ( 0.636 0.636 0.636) 1.101 1.675 ( 0.636 0.636 0.636) 1.101 1.683 ( -0.800 -0.800 -0.800) 1.386 1.704 ( -0.387 -0.387 -0.387) 0.671 1.704 ( -0.387 -0.387 -0.387) 0.671 1.705 ( 0.318 0.318 0.318) 0.551 1.723 ( 0.362 0.362 0.362) 0.627 1.731 ( 0.548 0.548 0.548) 0.949 1.731 ( 0.548 0.548 0.548) 0.949 1.736 ( 0.079 0.079 0.079) 0.137 1.789 ( -1.904 -1.904 -1.904) 3.298 1.789 ( -1.904 -1.904 -1.904) 3.298 1.827 ( -1.576 -1.576 -1.576) 2.729 1.827 ( -1.576 -1.576 -1.576) 2.729 1.840 ( -1.520 -1.520 -1.520) 2.633 1.840 ( -1.520 -1.520 -1.520) 2.633 1.855 ( 0.298 0.298 0.298) 0.516 1.874 ( -1.437 -1.437 -1.437) 2.489 1.874 ( -1.437 -1.437 -1.437) 2.489 1.889 ( -0.399 -0.399 -0.399) 0.690 1.918 ( 0.030 0.030 0.030) 0.052 1.946 ( -1.709 -1.709 -1.709) 2.960 1.983 ( -0.732 -0.732 -0.732) 1.269 1.983 ( -0.732 -0.732 -0.732) 1.269 1.988 ( 2.000 2.000 2.000) 3.465 2.009 ( 1.958 1.958 1.958) 3.391 2.009 ( 1.958 1.958 1.958) 3.391 2.057 ( -0.281 -0.281 -0.281) 0.487 2.096 ( 1.448 1.448 1.448) 2.509 2.096 ( 1.448 1.448 1.448) 2.509 2.118 ( -2.953 -2.953 -2.953) 5.114 2.122 ( 1.061 1.061 1.061) 1.838 2.132 ( 0.623 0.623 0.623) 1.079 2.132 ( 0.623 0.623 0.623) 1.079 2.234 ( -0.153 -0.153 -0.153) 0.264 2.234 ( -0.153 -0.153 -0.153) 0.264 2.252 ( 0.794 0.794 0.794) 1.376 2.281 ( -0.654 -0.654 -0.654) 1.132 2.281 ( -0.654 -0.654 -0.654) 1.132 2.330 ( -0.997 -0.997 -0.997) 1.727 2.330 ( -0.997 -0.997 -0.997) 1.727 2.364 ( 0.646 0.646 0.646) 1.118 2.389 ( -0.558 -0.558 -0.558) 0.967 2.422 ( -0.237 -0.237 -0.237) 0.411 2.451 ( -0.540 -0.540 -0.540) 0.936 2.451 ( -0.540 -0.540 -0.540) 0.936 2.520 ( -1.651 -1.651 -1.651) 2.860 2.549 ( -1.995 -1.995 -1.995) 3.455 2.549 ( -1.995 -1.995 -1.995) 3.455 2.629 ( -0.227 -0.227 -0.227) 0.394 2.724 ( 0.383 0.383 0.383) 0.664 2.724 ( 0.383 0.383 0.383) 0.664 2.730 ( -1.841 -1.841 -1.841) 3.189 2.755 ( 0.077 0.077 0.077) 0.133 2.761 ( 0.372 0.372 0.372) 0.644 2.761 ( 0.372 0.372 0.372) 0.644 2.769 ( 1.095 1.095 1.095) 1.896 2.790 ( 0.438 0.438 0.438) 0.759 2.807 ( 0.765 0.765 0.765) 1.325 2.807 ( 0.765 0.765 0.765) 1.325 2.820 ( 0.391 0.391 0.391) 0.678 2.820 ( 0.391 0.391 0.391) 0.678 2.828 ( 0.648 0.648 0.648) 1.123 2.849 ( 1.877 1.877 1.877) 3.252 2.849 ( 1.877 1.877 1.877) 3.252 2.861 ( 0.806 0.806 0.806) 1.396 2.861 ( 0.806 0.806 0.806) 1.396 2.865 ( -1.047 -1.047 -1.047) 1.813 2.887 ( 0.494 0.494 0.494) 0.856 2.887 ( 0.494 0.494 0.494) 0.856 2.924 ( 0.670 0.670 0.670) 1.160 2.931 ( 0.387 0.387 0.387) 0.670 2.931 ( 0.387 0.387 0.387) 0.670 2.952 ( -0.324 -0.324 -0.324) 0.561 2.952 ( -0.324 -0.324 -0.324) 0.561 2.954 ( -0.483 -0.483 -0.483) 0.837 2.959 ( 0.557 0.557 0.557) 0.965 2.959 ( 0.557 0.557 0.557) 0.965 2.966 ( 0.059 0.059 0.059) 0.103 2.990 ( -0.385 -0.385 -0.385) 0.668 2.990 ( -0.385 -0.385 -0.385) 0.668 3.012 ( 0.071 0.071 0.071) 0.123 3.012 ( 0.071 0.071 0.071) 0.123 3.027 ( 0.218 0.218 0.218) 0.378 3.028 ( 0.054 0.054 0.054) 0.094 3.028 ( 0.054 0.054 0.054) 0.094 3.043 ( 0.507 0.507 0.507) 0.878 3.056 ( -0.078 -0.078 -0.078) 0.135 3.072 ( 0.671 0.671 0.671) 1.162 3.072 ( 0.671 0.671 0.671) 1.162 3.081 ( -0.276 -0.276 -0.276) 0.478 3.090 ( 0.113 0.113 0.113) 0.195 3.125 ( 0.221 0.221 0.221) 0.382 3.125 ( 0.221 0.221 0.221) 0.382 3.172 ( 0.690 0.690 0.690) 1.195 3.172 ( 0.690 0.690 0.690) 1.195 3.194 ( -0.573 -0.573 -0.573) 0.992 3.377 ( -4.368 -4.368 -4.368) 7.566 3.969 ( -0.074 -0.074 -0.074) 0.128 3.979 ( 0.080 0.080 0.080) 0.138 3.979 ( 0.080 0.080 0.080) 0.138 4.099 ( -2.052 -2.052 -2.052) 3.554 4.099 ( -2.052 -2.052 -2.052) 3.554 4.108 ( -1.939 -1.939 -1.939) 3.358 4.205 ( 0.060 0.060 0.060) 0.104 4.205 ( 0.060 0.060 0.060) 0.104 4.236 ( -1.334 -1.334 -1.334) 2.311 4.236 ( -1.334 -1.334 -1.334) 2.311 4.323 ( 0.047 0.047 0.047) 0.082 4.323 ( 0.047 0.047 0.047) 0.082 4.336 ( 0.346 0.346 0.346) 0.600 4.360 ( -1.288 -1.288 -1.288) 2.231 4.360 ( -1.288 -1.288 -1.288) 2.231 4.375 ( -1.979 -1.979 -1.979) 3.428 4.578 ( 2.407 2.407 2.407) 4.169 4.625 ( 1.924 1.924 1.924) 3.332 4.625 ( 1.924 1.924 1.924) 3.332 4.717 ( 0.962 0.962 0.962) 1.667 4.717 ( 0.962 0.962 0.962) 1.667 4.749 ( 0.134 0.134 0.134) 0.231 4.792 ( 1.451 1.451 1.451) 2.514 4.792 ( 1.451 1.451 1.451) 2.514 4.832 ( -0.736 -0.736 -0.736) 1.276 4.832 ( -0.736 -0.736 -0.736) 1.276 4.833 ( -0.986 -0.986 -0.986) 1.708 4.893 ( -0.670 -0.670 -0.670) 1.161 4.895 ( -0.191 -0.191 -0.191) 0.330 4.895 ( -0.191 -0.191 -0.191) 0.330 4.906 ( -0.342 -0.342 -0.342) 0.593 4.906 ( -0.342 -0.342 -0.342) 0.593 4.992 ( 0.569 0.569 0.569) 0.985 5.001 ( 1.311 1.311 1.311) 2.271 5.027 ( 0.906 0.906 0.906) 1.569 5.027 ( 0.906 0.906 0.906) 1.569 5.066 ( 0.636 0.636 0.636) 1.101 5.066 ( 0.636 0.636 0.636) 1.101 5.116 ( 1.456 1.456 1.456) 2.522 5.186 ( -0.409 -0.409 -0.409) 0.709 9.911 ( 0.781 0.781 0.781) 1.353 9.911 ( 0.781 0.781 0.781) 1.353 9.940 ( 0.230 0.230 0.230) 0.398 9.997 ( -0.552 -0.552 -0.552) 0.956 10.024 ( -1.326 -1.326 -1.326) 2.297 10.024 ( -1.326 -1.326 -1.326) 2.297 10.109 ( 0.703 0.703 0.703) 1.217 10.109 ( 0.703 0.703 0.703) 1.217 10.131 ( -0.199 -0.199 -0.199) 0.345 10.131 ( -0.199 -0.199 -0.199) 0.345 10.135 ( -0.175 -0.175 -0.175) 0.303 10.141 ( 0.755 0.755 0.755) 1.308 10.149 ( 0.074 0.074 0.074) 0.129 10.149 ( 0.074 0.074 0.074) 0.129 10.174 ( 0.711 0.711 0.711) 1.231 10.178 ( 1.469 1.469 1.469) 2.545 10.185 ( -0.388 -0.388 -0.388) 0.672 10.185 ( -0.388 -0.388 -0.388) 0.672 10.194 ( 0.818 0.818 0.818) 1.417 10.194 ( 0.818 0.818 0.818) 1.417 10.233 ( -0.111 -0.111 -0.111) 0.192 10.233 ( -0.111 -0.111 -0.111) 0.192 10.246 ( -0.112 -0.112 -0.112) 0.193 10.247 ( -0.130 -0.130 -0.130) 0.225 10.290 ( 1.403 1.403 1.403) 2.429 10.345 ( 1.999 1.999 1.999) 3.463 10.374 ( 1.457 1.457 1.457) 2.524 10.374 ( 1.457 1.457 1.457) 2.524 10.595 ( -2.164 -2.164 -2.164) 3.748 10.595 ( -2.164 -2.164 -2.164) 3.748 10.595 ( -2.292 -2.292 -2.292) 3.970 10.682 ( -3.453 -3.453 -3.453) 5.981 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -8.237 7.843 7.843) 13.815 0.734 ( 8.237 7.843 7.843) 13.815 0.796 ( -9.487 7.855 7.855) 14.609 0.796 ( 9.487 7.855 7.855) 14.609 1.000 ( -0.266 -0.654 -0.654) 0.962 1.000 ( 0.266 -0.654 -0.654) 0.962 1.028 ( -0.248 -2.587 -2.587) 3.667 1.028 ( 0.248 -2.587 -2.587) 3.667 1.080 ( -0.321 -2.614 -2.614) 3.710 1.080 ( 0.321 -2.614 -2.614) 3.710 1.115 ( -1.375 -0.397 -0.397) 1.485 1.115 ( 1.375 -0.397 -0.397) 1.485 1.138 ( -0.460 -0.167 -0.167) 0.517 1.138 ( 0.460 -0.167 -0.167) 0.517 1.201 ( -3.862 0.160 0.160) 3.868 1.201 ( 3.862 0.160 0.160) 3.868 1.246 ( -2.362 -0.489 -0.489) 2.462 1.246 ( 2.362 -0.489 -0.489) 2.462 1.279 ( -2.462 -1.377 -1.377) 3.139 1.279 ( 2.462 -1.377 -1.377) 3.139 1.308 ( -3.996 1.140 1.140) 4.309 1.308 ( 3.996 1.140 1.140) 4.309 1.335 ( -3.702 2.268 2.268) 4.898 1.335 ( 3.702 2.268 2.268) 4.898 1.365 ( -0.000 0.196 0.196) 0.278 1.365 ( 0.000 0.196 0.196) 0.278 1.377 ( -0.761 -0.244 -0.244) 0.836 1.377 ( 0.761 -0.244 -0.244) 0.836 1.404 ( -2.714 0.755 0.755) 2.917 1.404 ( 2.714 0.755 0.755) 2.917 1.448 ( -1.505 -0.305 -0.305) 1.566 1.448 ( 1.505 -0.305 -0.305) 1.566 1.481 ( -1.431 2.015 2.015) 3.188 1.481 ( 1.431 2.015 2.015) 3.188 1.500 ( -1.235 -0.700 -0.700) 1.583 1.500 ( 1.235 -0.700 -0.700) 1.583 1.546 ( -0.732 0.317 0.317) 0.858 1.546 ( 0.732 0.317 0.317) 0.858 1.558 ( -0.553 1.140 1.140) 1.704 1.558 ( 0.553 1.140 1.140) 1.704 1.586 ( -0.024 0.323 0.323) 0.458 1.586 ( 0.024 0.323 0.323) 0.458 1.602 ( -0.743 0.774 0.774) 1.322 1.602 ( 0.743 0.774 0.774) 1.322 1.646 ( -0.780 0.676 0.676) 1.233 1.646 ( 0.780 0.676 0.676) 1.233 1.667 ( -2.365 0.011 0.011) 2.365 1.667 ( 2.365 0.011 0.011) 2.365 1.687 ( -1.246 0.290 0.290) 1.312 1.687 ( 1.246 0.290 0.290) 1.312 1.720 ( -0.081 -1.024 -1.024) 1.451 1.720 ( 0.081 -1.024 -1.024) 1.451 1.732 ( -0.021 0.237 0.237) 0.336 1.732 ( 0.021 0.237 0.237) 0.336 1.745 ( -0.128 -0.606 -0.606) 0.867 1.745 ( 0.128 -0.606 -0.606) 0.867 1.767 ( -1.964 -0.747 -0.747) 2.230 1.767 ( 1.964 -0.747 -0.747) 2.230 1.788 ( -0.032 -2.616 -2.616) 3.699 1.788 ( 0.032 -2.616 -2.616) 3.699 1.827 ( -0.949 -2.262 -2.262) 3.337 1.827 ( 0.949 -2.262 -2.262) 3.337 1.859 ( -1.849 -2.307 -2.307) 3.750 1.859 ( 1.849 -2.307 -2.307) 3.750 1.898 ( -0.771 -1.091 -1.091) 1.725 1.898 ( 0.771 -1.091 -1.091) 1.725 1.922 ( -0.835 0.308 0.308) 0.942 1.922 ( 0.835 0.308 0.308) 0.942 1.978 ( -0.083 -1.167 -1.167) 1.652 1.978 ( 0.083 -1.167 -1.167) 1.652 2.025 ( -1.573 -0.225 -0.225) 1.605 2.025 ( 1.573 -0.225 -0.225) 1.605 2.046 ( -0.601 0.313 0.313) 0.746 2.046 ( 0.601 0.313 0.313) 0.746 2.094 ( -0.188 1.477 1.477) 2.097 2.094 ( 0.188 1.477 1.477) 2.097 2.119 ( -2.114 0.857 0.857) 2.437 2.119 ( 2.114 0.857 0.857) 2.437 2.150 ( -1.286 0.372 0.372) 1.389 2.150 ( 1.286 0.372 0.372) 1.389 2.219 ( -1.557 -0.459 -0.459) 1.687 2.219 ( 1.557 -0.459 -0.459) 1.687 2.260 ( -0.132 -0.204 -0.204) 0.317 2.260 ( 0.132 -0.204 -0.204) 0.317 2.298 ( -1.538 -0.489 -0.489) 1.686 2.298 ( 1.538 -0.489 -0.489) 1.686 2.356 ( -2.432 -2.231 -2.231) 3.984 2.356 ( 2.432 -2.231 -2.231) 3.984 2.391 ( -2.016 1.015 1.015) 2.475 2.391 ( 2.016 1.015 1.015) 2.475 2.460 ( -1.633 -0.454 -0.454) 1.755 2.460 ( 1.633 -0.454 -0.454) 1.755 2.494 ( -1.615 -1.560 -1.560) 2.734 2.494 ( 1.615 -1.560 -1.560) 2.734 2.581 ( -3.161 -3.519 -3.519) 5.895 2.581 ( 3.161 -3.519 -3.519) 5.895 2.720 ( -0.046 0.623 0.623) 0.882 2.720 ( 0.046 0.623 0.623) 0.882 2.745 ( -1.242 0.705 0.705) 1.593 2.745 ( 1.242 0.705 0.705) 1.593 2.768 ( -0.062 0.354 0.354) 0.504 2.768 ( 0.062 0.354 0.354) 0.504 2.791 ( -0.593 0.837 0.837) 1.324 2.791 ( 0.593 0.837 0.837) 1.324 2.808 ( -0.015 0.902 0.902) 1.276 2.808 ( 0.015 0.902 0.902) 1.276 2.832 ( -0.000 1.020 1.020) 1.443 2.832 ( 0.000 1.020 1.020) 1.443 2.840 ( -0.114 0.370 0.370) 0.536 2.840 ( 0.114 0.370 0.370) 0.536 2.860 ( -0.193 1.624 1.624) 2.304 2.860 ( 0.193 1.624 1.624) 2.304 2.884 ( -0.424 0.599 0.599) 0.947 2.884 ( 0.424 0.599 0.599) 0.947 2.901 ( -0.104 0.004 0.004) 0.104 2.901 ( 0.104 0.004 0.004) 0.104 2.917 ( -0.732 -0.032 -0.032) 0.733 2.917 ( 0.732 -0.032 -0.032) 0.733 2.932 ( -0.000 0.291 0.291) 0.412 2.932 ( 0.000 0.291 0.291) 0.412 2.950 ( -0.117 0.843 0.843) 1.198 2.950 ( 0.117 0.843 0.843) 1.198 2.969 ( -0.010 -0.093 -0.093) 0.132 2.969 ( 0.010 -0.093 -0.093) 0.132 2.986 ( -0.404 -0.281 -0.281) 0.566 2.986 ( 0.404 -0.281 -0.281) 0.566 2.999 ( -1.755 -0.232 -0.232) 1.785 2.999 ( 1.755 -0.232 -0.232) 1.785 3.014 ( -0.029 0.304 0.304) 0.430 3.014 ( 0.029 0.304 0.304) 0.430 3.037 ( -1.481 0.812 0.812) 1.874 3.037 ( 1.481 0.812 0.812) 1.874 3.053 ( -1.035 -0.395 -0.395) 1.177 3.053 ( 1.035 -0.395 -0.395) 1.177 3.066 ( -0.126 0.971 0.971) 1.379 3.066 ( 0.126 0.971 0.971) 1.379 3.093 ( -0.001 -0.322 -0.322) 0.455 3.093 ( 0.001 -0.322 -0.322) 0.455 3.132 ( -0.036 0.476 0.476) 0.674 3.132 ( 0.036 0.476 0.476) 0.674 3.160 ( -0.002 0.582 0.582) 0.823 3.160 ( 0.002 0.582 0.582) 0.823 3.273 ( -6.062 -3.092 -3.092) 7.475 3.273 ( 6.062 -3.092 -3.092) 7.475 3.970 ( -0.168 0.272 0.272) 0.419 3.970 ( 0.168 0.272 0.272) 0.419 4.013 ( -3.165 -0.429 -0.429) 3.222 4.013 ( 3.165 -0.429 -0.429) 3.222 4.104 ( -0.004 -3.229 -3.229) 4.567 4.104 ( 0.004 -3.229 -3.229) 4.567 4.207 ( -0.885 -0.368 -0.368) 1.026 4.207 ( 0.885 -0.368 -0.368) 1.026 4.219 ( -0.797 -0.817 -0.817) 1.403 4.219 ( 0.797 -0.817 -0.817) 1.403 4.322 ( -0.000 -0.002 -0.002) 0.003 4.322 ( 0.000 -0.002 -0.002) 0.003 4.348 ( -0.584 -1.079 -1.079) 1.633 4.348 ( 0.584 -1.079 -1.079) 1.633 4.350 ( -0.422 -1.302 -1.302) 1.889 4.350 ( 0.422 -1.302 -1.302) 1.889 4.603 ( -0.360 3.371 3.371) 4.780 4.603 ( 0.360 3.371 3.371) 4.780 4.713 ( -2.174 -0.279 -0.279) 2.209 4.713 ( 2.174 -0.279 -0.279) 2.209 4.733 ( -1.150 1.080 1.080) 1.912 4.733 ( 1.150 1.080 1.080) 1.912 4.801 ( -0.589 0.058 0.058) 0.595 4.801 ( 0.589 0.058 0.058) 0.595 4.823 ( -0.001 -0.169 -0.169) 0.239 4.823 ( 0.001 -0.169 -0.169) 0.239 4.854 ( -2.490 0.372 0.372) 2.545 4.854 ( 2.490 0.372 0.372) 2.545 4.894 ( -0.002 -0.065 -0.065) 0.092 4.894 ( 0.002 -0.065 -0.065) 0.092 4.906 ( -0.176 -0.858 -0.858) 1.226 4.906 ( 0.176 -0.858 -0.858) 1.226 5.007 ( -0.528 1.436 1.436) 2.098 5.007 ( 0.528 1.436 1.436) 2.098 5.043 ( -0.193 0.959 0.959) 1.370 5.043 ( 0.193 0.959 0.959) 1.370 5.068 ( -0.004 0.894 0.894) 1.264 5.068 ( 0.004 0.894 0.894) 1.264 5.156 ( -2.422 0.202 0.202) 2.439 5.156 ( 2.422 0.202 0.202) 2.439 9.917 ( -0.063 0.985 0.985) 1.394 9.917 ( 0.063 0.985 0.985) 1.394 9.969 ( -2.124 -0.332 -0.332) 2.176 9.969 ( 2.124 -0.332 -0.332) 2.176 10.013 ( -0.058 -1.481 -1.481) 2.096 10.013 ( 0.058 -1.481 -1.481) 2.096 10.116 ( -0.151 0.509 0.509) 0.735 10.116 ( 0.151 0.509 0.509) 0.735 10.129 ( -0.266 0.378 0.378) 0.597 10.129 ( 0.266 0.378 0.378) 0.597 10.133 ( -0.039 0.693 0.693) 0.981 10.133 ( 0.039 0.693 0.693) 0.981 10.159 ( -0.092 0.001 0.001) 0.092 10.159 ( 0.092 0.001 0.001) 0.092 10.176 ( -0.174 -0.292 -0.292) 0.448 10.176 ( 0.174 -0.292 -0.292) 0.448 10.190 ( -0.592 0.775 0.775) 1.245 10.190 ( 0.592 0.775 0.775) 1.245 10.210 ( -0.746 0.488 0.488) 1.017 10.210 ( 0.746 0.488 0.488) 1.017 10.224 ( -0.013 0.820 0.820) 1.160 10.224 ( 0.013 0.820 0.820) 1.160 10.247 ( -0.019 -0.191 -0.191) 0.271 10.247 ( 0.019 -0.191 -0.191) 0.271 10.319 ( -1.651 2.879 2.879) 4.393 10.319 ( 1.651 2.879 2.879) 4.393 10.423 ( -0.076 0.156 0.156) 0.233 10.423 ( 0.076 0.156 0.156) 0.233 10.537 ( -0.005 -1.745 -1.745) 2.468 10.537 ( 0.005 -1.745 -1.745) 2.468 10.624 ( -2.319 -4.095 -4.095) 6.238 10.624 ( 2.319 -4.095 -4.095) 6.238 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 0.000 6.452) 6.452 0.865 ( 0.000 0.000 6.452) 6.452 0.882 ( -0.000 -0.000 6.494) 6.494 0.914 ( -0.000 -0.000 5.556) 5.556 0.922 ( 0.000 0.000 1.778) 1.778 0.922 ( 0.000 0.000 1.778) 1.778 0.979 ( 0.000 0.000 2.385) 2.385 1.031 ( -0.000 -0.000 0.335) 0.335 1.040 ( 0.000 0.000 -3.018) 3.018 1.040 ( 0.000 0.000 -3.018) 3.018 1.104 ( 0.000 0.000 -2.409) 2.409 1.125 ( 0.000 0.000 -5.201) 5.201 1.164 ( -0.000 -0.000 -3.650) 3.650 1.164 ( 0.000 0.000 -3.650) 3.650 1.166 ( 0.000 0.000 -1.846) 1.846 1.207 ( 0.000 0.000 0.070) 0.070 1.239 ( 0.000 0.000 -1.218) 1.218 1.246 ( 0.000 0.000 2.096) 2.096 1.246 ( 0.000 0.000 2.096) 2.096 1.283 ( 0.000 0.000 -5.340) 5.340 1.313 ( 0.000 0.000 -0.086) 0.086 1.347 ( 0.000 0.000 2.817) 2.817 1.350 ( 0.000 0.000 -1.122) 1.122 1.352 ( 0.000 0.000 1.719) 1.719 1.352 ( 0.000 0.000 1.719) 1.719 1.384 ( 0.000 0.000 -1.572) 1.572 1.391 ( -0.000 -0.000 4.585) 4.585 1.391 ( 0.000 0.000 4.585) 4.585 1.399 ( 0.000 0.000 -2.333) 2.333 1.417 ( 0.000 0.000 2.269) 2.269 1.436 ( 0.000 0.000 -1.464) 1.464 1.465 ( 0.000 0.000 1.721) 1.721 1.465 ( 0.000 0.000 1.721) 1.721 1.522 ( 0.000 0.000 -1.563) 1.563 1.522 ( 0.000 0.000 -1.563) 1.563 1.527 ( 0.000 0.000 0.750) 0.750 1.534 ( -0.000 -0.000 -1.951) 1.951 1.544 ( 0.000 0.000 -1.304) 1.304 1.544 ( 0.000 0.000 -1.304) 1.304 1.571 ( -0.000 -0.000 2.288) 2.288 1.603 ( 0.000 0.000 2.844) 2.844 1.619 ( 0.000 0.000 3.255) 3.255 1.624 ( -0.000 -0.000 2.022) 2.022 1.630 ( -0.000 -0.000 2.664) 2.664 1.630 ( 0.000 0.000 2.664) 2.664 1.658 ( 0.000 0.000 0.098) 0.098 1.664 ( -0.000 -0.000 1.276) 1.276 1.668 ( -0.000 -0.000 0.795) 0.795 1.668 ( 0.000 0.000 0.795) 0.795 1.683 ( -0.000 -0.000 1.426) 1.426 1.683 ( 0.000 0.000 1.426) 1.426 1.697 ( 0.000 0.000 2.133) 2.133 1.735 ( 0.000 0.000 -1.647) 1.647 1.745 ( 0.000 0.000 1.772) 1.772 1.751 ( 0.000 0.000 -2.596) 2.596 1.751 ( 0.000 0.000 -2.596) 2.596 1.758 ( 0.000 0.000 -2.658) 2.658 1.763 ( -0.000 -0.000 -3.247) 3.247 1.764 ( 0.000 0.000 -3.803) 3.803 1.764 ( 0.000 0.000 -3.803) 3.803 1.782 ( 0.000 0.000 1.902) 1.902 1.786 ( 0.000 0.000 -2.369) 2.369 1.816 ( -0.000 -0.000 0.541) 0.541 1.828 ( 0.000 0.000 -1.529) 1.529 1.828 ( 0.000 0.000 -1.529) 1.529 1.872 ( 0.000 0.000 -1.342) 1.342 1.927 ( 0.000 0.000 0.162) 0.162 1.927 ( 0.000 0.000 0.162) 0.162 1.955 ( 0.000 0.000 -2.216) 2.216 1.980 ( 0.000 0.000 -0.467) 0.467 2.024 ( 0.000 0.000 -0.665) 0.665 2.024 ( 0.000 0.000 -0.665) 0.665 2.042 ( 0.000 0.000 5.247) 5.247 2.084 ( 0.000 0.000 3.460) 3.460 2.121 ( 0.000 0.000 1.129) 1.129 2.124 ( 0.000 0.000 -1.278) 1.278 2.124 ( -0.000 -0.000 -1.278) 1.278 2.139 ( 0.000 0.000 1.788) 1.788 2.139 ( 0.000 0.000 1.788) 1.788 2.176 ( 0.000 0.000 -3.311) 3.311 2.213 ( 0.000 0.000 -1.842) 1.842 2.213 ( 0.000 0.000 -1.842) 1.842 2.245 ( 0.000 0.000 -0.254) 0.254 2.268 ( 0.000 0.000 -0.615) 0.615 2.304 ( 0.000 0.000 -2.499) 2.499 2.304 ( 0.000 0.000 -2.499) 2.499 2.307 ( 0.000 0.000 -3.956) 3.956 2.319 ( 0.000 0.000 -3.704) 3.704 2.411 ( 0.000 0.000 1.898) 1.898 2.425 ( -0.000 -0.000 1.661) 1.661 2.427 ( 0.000 0.000 1.275) 1.275 2.427 ( 0.000 0.000 1.275) 1.275 2.507 ( 0.000 0.000 -2.671) 2.671 2.519 ( -0.000 -0.000 -4.498) 4.498 2.519 ( 0.000 0.000 -4.498) 4.498 2.524 ( 0.000 0.000 -3.255) 3.255 2.721 ( 0.000 0.000 2.329) 2.329 2.733 ( 0.000 0.000 2.389) 2.389 2.760 ( 0.000 0.000 0.895) 0.895 2.760 ( -0.000 -0.000 0.626) 0.626 2.760 ( -0.000 -0.000 0.626) 0.626 2.782 ( 0.000 0.000 0.617) 0.617 2.791 ( 0.000 0.000 1.220) 1.220 2.791 ( 0.000 0.000 1.220) 1.220 2.827 ( -0.000 -0.000 -0.956) 0.956 2.827 ( 0.000 0.000 1.197) 1.197 2.827 ( 0.000 0.000 1.197) 1.197 2.843 ( 0.000 0.000 0.383) 0.383 2.852 ( 0.000 0.000 -1.144) 1.144 2.866 ( 0.000 0.000 1.529) 1.529 2.866 ( 0.000 0.000 1.529) 1.529 2.867 ( -0.000 -0.000 1.003) 1.003 2.887 ( 0.000 0.000 0.461) 0.461 2.887 ( 0.000 0.000 0.461) 0.461 2.905 ( 0.000 0.000 1.083) 1.083 2.908 ( -0.000 -0.000 2.238) 2.238 2.908 ( 0.000 0.000 2.238) 2.238 2.917 ( 0.000 0.000 1.870) 1.870 2.936 ( 0.000 0.000 0.053) 0.053 2.936 ( 0.000 0.000 0.053) 0.053 2.947 ( 0.000 0.000 1.347) 1.347 2.957 ( 0.000 0.000 2.031) 2.031 2.973 ( 0.000 0.000 0.907) 0.907 2.978 ( 0.000 0.000 -0.532) 0.532 2.980 ( 0.000 0.000 -0.595) 0.595 2.980 ( 0.000 0.000 -0.595) 0.595 2.995 ( 0.000 0.000 -1.362) 1.362 2.995 ( 0.000 0.000 -1.362) 1.362 3.016 ( 0.000 0.000 1.443) 1.443 3.025 ( 0.000 0.000 -1.973) 1.973 3.044 ( 0.000 0.000 0.929) 0.929 3.045 ( 0.000 0.000 -2.479) 2.479 3.055 ( 0.000 0.000 0.435) 0.435 3.055 ( 0.000 0.000 0.435) 0.435 3.065 ( 0.000 0.000 -0.692) 0.692 3.080 ( -0.000 -0.000 1.521) 1.521 3.080 ( 0.000 0.000 1.521) 1.521 3.096 ( 0.000 0.000 -1.558) 1.558 3.132 ( 0.000 0.000 0.468) 0.468 3.161 ( 0.000 0.000 0.039) 0.039 3.176 ( 0.000 0.000 0.836) 0.836 3.198 ( 0.000 0.000 -2.213) 2.213 3.198 ( 0.000 0.000 -2.213) 2.213 3.219 ( 0.000 0.000 -2.505) 2.505 3.968 ( 0.000 0.000 0.995) 0.995 3.991 ( 0.000 0.000 0.575) 0.575 4.007 ( -0.000 -0.000 -0.197) 0.197 4.007 ( 0.000 0.000 -0.197) 0.197 4.023 ( 0.000 0.000 -0.871) 0.871 4.106 ( 0.000 0.000 -7.265) 7.265 4.199 ( 0.000 0.000 0.042) 0.042 4.199 ( 0.000 0.000 0.042) 0.042 4.213 ( 0.000 0.000 -1.078) 1.078 4.213 ( 0.000 0.000 -1.078) 1.078 4.313 ( 0.000 0.000 0.564) 0.564 4.325 ( 0.000 0.000 0.058) 0.058 4.325 ( 0.000 0.000 0.062) 0.062 4.342 ( -0.000 -0.000 -0.912) 0.912 4.345 ( 0.000 0.000 -1.976) 1.976 4.345 ( 0.000 0.000 -1.976) 1.976 4.603 ( 0.000 0.000 6.967) 6.967 4.684 ( 0.000 0.000 0.721) 0.721 4.708 ( -0.000 -0.000 -0.223) 0.223 4.708 ( 0.000 0.000 -0.223) 0.223 4.740 ( 0.000 0.000 -1.484) 1.484 4.743 ( 0.000 0.000 -0.773) 0.773 4.796 ( 0.000 0.000 1.270) 1.270 4.807 ( -0.000 -0.000 2.010) 2.010 4.807 ( 0.000 0.000 2.010) 2.010 4.827 ( 0.000 0.000 -0.378) 0.378 4.840 ( 0.000 0.000 -0.665) 0.665 4.882 ( -0.000 -0.000 -3.590) 3.590 4.885 ( 0.000 0.000 0.498) 0.498 4.885 ( 0.000 0.000 0.498) 0.498 4.901 ( 0.000 0.000 -0.811) 0.811 4.901 ( 0.000 0.000 -0.811) 0.811 5.028 ( 0.000 0.000 3.360) 3.360 5.033 ( 0.000 0.000 2.939) 2.939 5.033 ( 0.000 0.000 2.939) 2.939 5.065 ( 0.000 0.000 0.808) 0.808 5.070 ( 0.000 0.000 0.778) 0.778 5.091 ( 0.000 0.000 0.128) 0.128 5.155 ( 0.000 0.000 -1.279) 1.279 5.155 ( 0.000 0.000 -1.279) 1.279 9.917 ( 0.000 0.000 1.913) 1.913 9.956 ( 0.000 0.000 0.469) 0.469 9.956 ( 0.000 0.000 0.469) 0.469 9.958 ( -0.000 -0.000 -0.204) 0.204 9.992 ( 0.000 0.000 -2.634) 2.634 10.003 ( 0.000 0.000 -1.651) 1.651 10.119 ( 0.000 0.000 1.806) 1.806 10.119 ( 0.000 0.000 1.806) 1.806 10.121 ( 0.000 0.000 2.392) 2.392 10.140 ( -0.000 -0.000 0.549) 0.549 10.140 ( 0.000 0.000 0.549) 0.549 10.146 ( 0.000 0.000 0.054) 0.054 10.157 ( 0.000 0.000 -0.304) 0.304 10.166 ( 0.000 0.000 -0.581) 0.581 10.174 ( 0.000 0.000 -1.327) 1.327 10.174 ( 0.000 0.000 -1.327) 1.327 10.190 ( 0.000 0.000 1.441) 1.441 10.204 ( 0.000 0.000 1.377) 1.377 10.206 ( 0.000 0.000 1.139) 1.139 10.221 ( 0.000 0.000 0.436) 0.436 10.221 ( 0.000 0.000 0.436) 0.436 10.245 ( 0.000 0.000 -1.279) 1.279 10.248 ( 0.000 0.000 -0.597) 0.597 10.248 ( 0.000 0.000 -0.597) 0.597 10.364 ( 0.000 0.000 4.434) 4.434 10.376 ( 0.000 0.000 2.856) 2.856 10.376 ( 0.000 0.000 2.856) 2.856 10.473 ( 0.000 0.000 -0.921) 0.921 10.479 ( 0.000 0.000 -0.851) 0.851 10.550 ( 0.000 0.000 -4.290) 4.290 10.550 ( 0.000 0.000 -4.290) 4.290 10.574 ( -0.000 -0.000 -4.895) 4.895 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 0.997 ( -1.817 -1.817 -1.817) 3.147 0.997 ( -1.112 -1.112 -1.112) 1.926 0.997 ( -1.022 -1.022 -1.022) 1.770 0.997 ( 1.022 1.022 1.022) 1.771 0.997 ( 1.112 1.112 1.112) 1.926 0.997 ( 1.817 1.817 1.817) 3.147 1.115 ( -2.259 -2.259 -2.259) 3.913 1.115 ( -2.309 -2.309 -2.309) 3.999 1.115 ( -1.052 -1.052 -1.052) 1.822 1.115 ( 1.052 1.052 1.052) 1.822 1.115 ( 2.309 2.309 2.309) 3.999 1.115 ( 2.259 2.259 2.259) 3.913 1.272 ( -1.917 -1.917 -1.917) 3.320 1.272 ( -1.958 -1.958 -1.958) 3.391 1.272 ( -0.845 -0.845 -0.845) 1.463 1.272 ( 0.845 0.845 0.845) 1.463 1.272 ( 1.958 1.958 1.958) 3.391 1.272 ( 1.917 1.917 1.917) 3.320 1.388 ( -0.339 -0.339 -0.339) 0.587 1.388 ( -0.281 -0.281 -0.281) 0.487 1.388 ( -0.248 -0.248 -0.248) 0.430 1.388 ( 0.248 0.248 0.248) 0.430 1.388 ( 0.281 0.281 0.281) 0.487 1.388 ( 0.339 0.339 0.339) 0.587 1.475 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.521 ( -1.859 -1.859 -1.859) 3.220 1.521 ( -1.864 -1.864 -1.864) 3.228 1.521 ( -1.772 -1.772 -1.772) 3.070 1.521 ( 1.772 1.772 1.772) 3.070 1.521 ( 1.864 1.864 1.864) 3.228 1.521 ( 1.859 1.859 1.859) 3.220 1.650 ( -0.664 -0.664 -0.664) 1.149 1.650 ( -0.666 -0.666 -0.666) 1.153 1.650 ( -0.623 -0.623 -0.623) 1.079 1.650 ( 0.623 0.623 0.623) 1.079 1.650 ( 0.666 0.666 0.666) 1.153 1.650 ( 0.664 0.664 0.664) 1.149 1.698 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.707 ( -0.350 -0.350 -0.350) 0.606 1.707 ( -0.348 -0.348 -0.348) 0.603 1.707 ( -0.340 -0.340 -0.340) 0.589 1.707 ( 0.340 0.340 0.340) 0.589 1.707 ( 0.348 0.348 0.348) 0.603 1.707 ( 0.350 0.350 0.350) 0.606 1.773 ( -0.558 -0.558 -0.558) 0.966 1.773 ( -0.569 -0.569 -0.569) 0.985 1.773 ( -0.224 -0.224 -0.224) 0.387 1.773 ( 0.224 0.224 0.224) 0.387 1.773 ( 0.569 0.569 0.569) 0.985 1.773 ( 0.558 0.558 0.558) 0.966 1.790 ( -0.000 -0.000 -0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.895 ( -3.145 -3.145 -3.145) 5.447 1.895 ( -2.346 -2.346 -2.346) 4.063 1.895 ( -2.075 -2.075 -2.075) 3.595 1.895 ( 2.075 2.075 2.075) 3.595 1.895 ( 2.346 2.346 2.346) 4.063 1.895 ( 3.145 3.145 3.145) 5.447 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.123 ( -1.197 -1.197 -1.197) 2.073 2.123 ( -1.218 -1.218 -1.218) 2.110 2.123 ( -0.883 -0.883 -0.883) 1.530 2.123 ( 0.883 0.883 0.883) 1.530 2.123 ( 1.218 1.218 1.218) 2.110 2.123 ( 1.197 1.197 1.197) 2.073 2.189 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.261 ( -0.740 -0.740 -0.740) 1.281 2.261 ( -0.687 -0.687 -0.687) 1.189 2.261 ( -0.622 -0.622 -0.622) 1.078 2.261 ( 0.622 0.622 0.622) 1.078 2.261 ( 0.687 0.687 0.687) 1.189 2.261 ( 0.740 0.740 0.740) 1.281 2.459 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.461 ( -1.698 -1.698 -1.698) 2.941 2.461 ( -1.011 -1.011 -1.011) 1.751 2.461 ( -0.937 -0.937 -0.937) 1.623 2.461 ( 0.937 0.937 0.937) 1.623 2.461 ( 1.011 1.011 1.011) 1.751 2.461 ( 1.698 1.698 1.698) 2.941 2.767 ( -0.696 -0.696 -0.696) 1.205 2.767 ( -0.701 -0.701 -0.701) 1.213 2.767 ( -0.624 -0.624 -0.624) 1.081 2.767 ( 0.624 0.624 0.624) 1.081 2.767 ( 0.701 0.701 0.701) 1.213 2.767 ( 0.696 0.696 0.696) 1.205 2.810 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.839 ( -0.741 -0.741 -0.741) 1.283 2.839 ( -0.739 -0.739 -0.739) 1.280 2.839 ( -0.727 -0.727 -0.727) 1.259 2.839 ( 0.727 0.727 0.727) 1.259 2.839 ( 0.739 0.739 0.739) 1.280 2.839 ( 0.741 0.741 0.741) 1.283 2.877 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.966 ( -1.121 -1.121 -1.121) 1.941 2.966 ( -0.769 -0.769 -0.769) 1.332 2.966 ( -0.688 -0.688 -0.688) 1.192 2.966 ( 0.688 0.688 0.688) 1.192 2.966 ( 0.769 0.769 0.769) 1.332 2.966 ( 1.121 1.121 1.121) 1.941 2.977 ( -1.039 -1.039 -1.039) 1.800 2.977 ( -0.994 -0.994 -0.994) 1.722 2.977 ( -0.919 -0.919 -0.919) 1.592 2.977 ( 0.919 0.919 0.919) 1.592 2.977 ( 0.994 0.994 0.994) 1.722 2.977 ( 1.039 1.039 1.039) 1.800 3.061 ( -0.856 -0.856 -0.856) 1.482 3.061 ( -0.851 -0.851 -0.851) 1.474 3.061 ( -0.830 -0.830 -0.830) 1.438 3.061 ( 0.830 0.830 0.830) 1.438 3.061 ( 0.851 0.851 0.851) 1.474 3.061 ( 0.856 0.856 0.856) 1.482 3.104 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.168 ( -1.099 -1.099 -1.099) 1.903 3.168 ( -1.022 -1.022 -1.022) 1.770 3.168 ( -0.927 -0.927 -0.927) 1.606 3.168 ( 0.927 0.927 0.927) 1.606 3.168 ( 1.022 1.022 1.022) 1.770 3.168 ( 1.099 1.099 1.099) 1.903 4.005 ( -1.251 -1.251 -1.251) 2.167 4.005 ( -1.162 -1.162 -1.162) 2.012 4.005 ( -1.053 -1.053 -1.053) 1.824 4.005 ( 1.053 1.053 1.053) 1.824 4.005 ( 1.162 1.162 1.162) 2.012 4.005 ( 1.251 1.251 1.251) 2.167 4.200 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.326 ( -0.265 -0.265 -0.265) 0.459 4.326 ( -0.265 -0.265 -0.265) 0.459 4.326 ( -0.265 -0.265 -0.265) 0.459 4.326 ( 0.265 0.265 0.265) 0.459 4.326 ( 0.265 0.265 0.265) 0.459 4.326 ( 0.265 0.265 0.265) 0.459 4.707 ( -1.581 -1.581 -1.581) 2.739 4.707 ( -1.227 -1.227 -1.227) 2.125 4.707 ( -1.082 -1.082 -1.082) 1.875 4.707 ( 1.082 1.082 1.082) 1.875 4.707 ( 1.227 1.227 1.227) 2.125 4.707 ( 1.581 1.581 1.581) 2.739 4.827 ( -0.781 -0.781 -0.781) 1.353 4.827 ( -0.757 -0.757 -0.757) 1.312 4.827 ( -0.708 -0.708 -0.708) 1.227 4.827 ( 0.708 0.708 0.708) 1.227 4.827 ( 0.757 0.757 0.757) 1.312 4.827 ( 0.781 0.781 0.781) 1.353 4.892 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 5.077 ( -0.601 -0.601 -0.601) 1.040 5.077 ( -0.594 -0.594 -0.594) 1.029 5.077 ( -0.572 -0.572 -0.572) 0.991 5.077 ( 0.572 0.572 0.572) 0.991 5.077 ( 0.594 0.594 0.594) 1.029 5.077 ( 0.601 0.601 0.601) 1.040 5.130 ( 0.000 0.000 0.000) 0.000 5.130 ( 0.000 0.000 0.000) 0.000 9.961 ( -0.927 -0.927 -0.927) 1.606 9.961 ( -0.943 -0.943 -0.943) 1.633 9.961 ( -0.711 -0.711 -0.711) 1.232 9.961 ( 0.711 0.711 0.711) 1.232 9.961 ( 0.943 0.943 0.943) 1.633 9.961 ( 0.927 0.927 0.927) 1.606 10.150 ( -0.000 -0.000 -0.000) 0.000 10.150 ( -0.000 -0.000 -0.000) 0.000 10.150 ( 0.000 0.000 0.000) 0.000 10.150 ( 0.000 0.000 0.000) 0.000 10.151 ( -0.408 -0.408 -0.408) 0.706 10.151 ( -0.416 -0.416 -0.416) 0.720 10.151 ( -0.281 -0.281 -0.281) 0.488 10.151 ( 0.281 0.281 0.281) 0.488 10.151 ( 0.416 0.416 0.416) 0.720 10.151 ( 0.408 0.408 0.408) 0.706 10.219 ( -0.504 -0.504 -0.504) 0.873 10.219 ( -0.504 -0.504 -0.504) 0.873 10.219 ( -0.504 -0.504 -0.504) 0.873 10.219 ( 0.504 0.504 0.504) 0.873 10.219 ( 0.504 0.504 0.504) 0.873 10.219 ( 0.504 0.504 0.504) 0.873 10.241 ( 0.000 0.000 0.000) 0.000 10.241 ( 0.000 0.000 0.000) 0.000 10.445 ( 0.000 0.000 0.000) 0.000 10.445 ( 0.000 0.000 0.000) 0.000 10.465 ( -2.052 -2.052 -2.052) 3.555 10.465 ( -2.053 -2.053 -2.053) 3.555 10.465 ( -2.036 -2.036 -2.036) 3.526 10.465 ( 2.036 2.036 2.036) 3.526 10.465 ( 2.053 2.053 2.053) 3.555 10.465 ( 2.052 2.052 2.052) 3.555 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 61.732 61.732 61.732 0.000 0.000 0.000 3/13824 20.0 9.136 9.136 9.136 -0.000 -0.000 0.000 3/13824 30.0 3.835 3.835 3.835 -0.000 -0.000 0.000 3/13824 40.0 2.325 2.325 2.325 -0.000 -0.000 0.000 3/13824 50.0 1.663 1.663 1.663 -0.000 -0.000 0.000 3/13824 60.0 1.298 1.298 1.298 -0.000 -0.000 0.000 3/13824 70.0 1.068 1.068 1.068 -0.000 -0.000 0.000 3/13824 80.0 0.910 0.910 0.910 -0.000 -0.000 0.000 3/13824 90.0 0.794 0.794 0.794 -0.000 -0.000 0.000 3/13824 100.0 0.706 0.706 0.706 -0.000 -0.000 0.000 3/13824 110.0 0.636 0.636 0.636 -0.000 -0.000 0.000 3/13824 120.0 0.580 0.580 0.580 -0.000 -0.000 0.000 3/13824 130.0 0.533 0.533 0.533 -0.000 -0.000 0.000 3/13824 140.0 0.493 0.493 0.493 -0.000 -0.000 0.000 3/13824 150.0 0.460 0.460 0.460 -0.000 -0.000 0.000 3/13824 160.0 0.430 0.430 0.430 -0.000 -0.000 0.000 3/13824 170.0 0.405 0.405 0.405 -0.000 -0.000 0.000 3/13824 180.0 0.382 0.382 0.382 -0.000 -0.000 0.000 3/13824 190.0 0.362 0.362 0.362 -0.000 -0.000 0.000 3/13824 200.0 0.344 0.344 0.344 -0.000 -0.000 0.000 3/13824 210.0 0.328 0.328 0.328 -0.000 -0.000 0.000 3/13824 220.0 0.314 0.314 0.314 -0.000 -0.000 0.000 3/13824 230.0 0.300 0.300 0.300 -0.000 -0.000 0.000 3/13824 240.0 0.288 0.288 0.288 -0.000 -0.000 0.000 3/13824 250.0 0.277 0.277 0.277 -0.000 -0.000 0.000 3/13824 260.0 0.267 0.267 0.267 -0.000 -0.000 0.000 3/13824 270.0 0.257 0.257 0.257 -0.000 -0.000 0.000 3/13824 280.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/13824 290.0 0.240 0.240 0.240 -0.000 -0.000 0.000 3/13824 300.0 0.232 0.232 0.232 -0.000 -0.000 0.000 3/13824 310.0 0.225 0.225 0.225 -0.000 -0.000 0.000 3/13824 320.0 0.218 0.218 0.218 -0.000 -0.000 0.000 3/13824 330.0 0.212 0.212 0.212 -0.000 -0.000 0.000 3/13824 340.0 0.206 0.206 0.206 -0.000 -0.000 0.000 3/13824 350.0 0.200 0.200 0.200 -0.000 -0.000 0.000 3/13824 360.0 0.195 0.195 0.195 -0.000 -0.000 0.000 3/13824 370.0 0.190 0.190 0.190 -0.000 -0.000 0.000 3/13824 380.0 0.185 0.185 0.185 -0.000 -0.000 0.000 3/13824 390.0 0.181 0.181 0.181 -0.000 -0.000 0.000 3/13824 400.0 0.176 0.176 0.176 -0.000 -0.000 0.000 3/13824 410.0 0.172 0.172 0.172 -0.000 -0.000 0.000 3/13824 420.0 0.168 0.168 0.168 -0.000 -0.000 0.000 3/13824 430.0 0.164 0.164 0.164 -0.000 -0.000 0.000 3/13824 440.0 0.161 0.161 0.161 -0.000 -0.000 0.000 3/13824 450.0 0.157 0.157 0.157 -0.000 -0.000 0.000 3/13824 460.0 0.154 0.154 0.154 -0.000 -0.000 0.000 3/13824 470.0 0.151 0.151 0.151 -0.000 -0.000 0.000 3/13824 480.0 0.148 0.148 0.148 -0.000 -0.000 0.000 3/13824 490.0 0.145 0.145 0.145 -0.000 -0.000 0.000 3/13824 500.0 0.142 0.142 0.142 -0.000 -0.000 0.000 3/13824 510.0 0.140 0.140 0.140 -0.000 -0.000 0.000 3/13824 520.0 0.137 0.137 0.137 -0.000 -0.000 0.000 3/13824 530.0 0.135 0.135 0.135 -0.000 -0.000 0.000 3/13824 540.0 0.132 0.132 0.132 -0.000 -0.000 0.000 3/13824 550.0 0.130 0.130 0.130 -0.000 -0.000 0.000 3/13824 560.0 0.128 0.128 0.128 -0.000 -0.000 0.000 3/13824 570.0 0.126 0.126 0.126 -0.000 -0.000 0.000 3/13824 580.0 0.124 0.124 0.124 -0.000 -0.000 0.000 3/13824 590.0 0.122 0.122 0.122 -0.000 -0.000 0.000 3/13824 600.0 0.120 0.120 0.120 -0.000 -0.000 0.000 3/13824 610.0 0.118 0.118 0.118 -0.000 -0.000 0.000 3/13824 620.0 0.116 0.116 0.116 -0.000 -0.000 0.000 3/13824 630.0 0.114 0.114 0.114 -0.000 -0.000 0.000 3/13824 640.0 0.113 0.113 0.113 -0.000 -0.000 0.000 3/13824 650.0 0.111 0.111 0.111 -0.000 -0.000 0.000 3/13824 660.0 0.109 0.109 0.109 -0.000 -0.000 0.000 3/13824 670.0 0.108 0.108 0.108 -0.000 -0.000 0.000 3/13824 680.0 0.106 0.106 0.106 -0.000 -0.000 0.000 3/13824 690.0 0.105 0.105 0.105 -0.000 -0.000 0.000 3/13824 700.0 0.103 0.103 0.103 -0.000 -0.000 0.000 3/13824 710.0 0.102 0.102 0.102 -0.000 -0.000 0.000 3/13824 720.0 0.101 0.101 0.101 -0.000 -0.000 0.000 3/13824 730.0 0.099 0.099 0.099 -0.000 -0.000 0.000 3/13824 740.0 0.098 0.098 0.098 -0.000 -0.000 0.000 3/13824 750.0 0.097 0.097 0.097 -0.000 -0.000 0.000 3/13824 760.0 0.096 0.096 0.096 -0.000 -0.000 0.000 3/13824 770.0 0.095 0.095 0.095 -0.000 -0.000 0.000 3/13824 780.0 0.093 0.093 0.093 -0.000 -0.000 0.000 3/13824 790.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/13824 800.0 0.091 0.091 0.091 -0.000 -0.000 0.000 3/13824 810.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/13824 820.0 0.089 0.089 0.089 -0.000 -0.000 0.000 3/13824 830.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/13824 840.0 0.087 0.087 0.087 -0.000 -0.000 0.000 3/13824 850.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/13824 860.0 0.085 0.085 0.085 -0.000 -0.000 0.000 3/13824 870.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/13824 880.0 0.083 0.083 0.083 -0.000 -0.000 0.000 3/13824 890.0 0.082 0.082 0.082 -0.000 -0.000 0.000 3/13824 900.0 0.082 0.082 0.082 -0.000 -0.000 0.000 3/13824 910.0 0.081 0.081 0.081 -0.000 -0.000 0.000 3/13824 920.0 0.080 0.080 0.080 -0.000 -0.000 0.000 3/13824 930.0 0.079 0.079 0.079 -0.000 -0.000 0.000 3/13824 940.0 0.078 0.078 0.078 -0.000 -0.000 0.000 3/13824 950.0 0.077 0.077 0.077 -0.000 -0.000 0.000 3/13824 960.0 0.077 0.077 0.077 -0.000 -0.000 0.000 3/13824 970.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/13824 980.0 0.075 0.075 0.075 -0.000 -0.000 0.000 3/13824 990.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/13824 1000.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:42:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|