----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:04:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.456079060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.456079060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.456079060000000 Atomic positions (fractional): *1 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 2 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 *3 La 0.86377305964155 0.86377305964155 0.86377305964155 138.905 4 La 0.86377305964155 0.13622694035846 0.13622694035846 138.905 5 La 0.13622694035846 0.86377305964155 0.13622694035846 138.905 6 La 0.13622694035846 0.13622694035846 0.86377305964155 138.905 7 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 8 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 9 La 0.36377305964154 0.36377305964154 0.63622694035845 138.905 10 La 0.36377305964154 0.63622694035845 0.36377305964154 138.905 11 La 0.63622694035845 0.36377305964154 0.36377305964154 138.905 12 La 0.63622694035845 0.63622694035845 0.63622694035845 138.905 *13 Pt 0.84260541337895 0.50000000000000 0.00000000000000 195.084 14 Pt 0.00000000000000 0.84260541337895 0.50000000000000 195.084 15 Pt 0.00000000000000 0.50000000000000 0.34260541337895 195.084 16 Pt 0.00000000000000 0.50000000000000 0.65739458662105 195.084 17 Pt 0.00000000000000 0.15739458662105 0.50000000000000 195.084 18 Pt 0.15739458662105 0.50000000000000 0.00000000000000 195.084 19 Pt 0.34260541337895 0.00000000000000 0.50000000000000 195.084 20 Pt 0.50000000000000 0.00000000000000 0.84260541337895 195.084 21 Pt 0.50000000000000 0.00000000000000 0.15739458662105 195.084 22 Pt 0.50000000000000 0.34260541337895 0.00000000000000 195.084 23 Pt 0.50000000000000 0.65739458662105 0.00000000000000 195.084 24 Pt 0.65739458662105 0.00000000000000 0.50000000000000 195.084 *25 O 0.78910506206968 0.83230708716082 0.50309378828125 15.999 26 O 0.78910506206968 0.16769291283918 0.49690621171875 15.999 27 O 0.83230708716082 0.50309378828125 0.78910506206968 15.999 28 O 0.83230708716082 0.49690621171875 0.21089493793032 15.999 *29 O 0.85858167431606 0.50000000000000 0.50000000000000 15.999 *30 O 0.89450718166866 0.89450718166866 0.10549281833134 15.999 31 O 0.89450718166866 0.10549281833134 0.89450718166866 15.999 32 O 0.99690621171875 0.71089493793032 0.66769291283918 15.999 33 O 0.99690621171875 0.28910506206968 0.33230708716082 15.999 34 O 0.00000000000000 0.64141832568394 0.00000000000000 15.999 35 O 0.00000000000000 0.35858167431606 0.00000000000000 15.999 36 O 0.00000000000000 0.00000000000000 0.35858167431606 15.999 37 O 0.00000000000000 0.00000000000000 0.64141832568394 15.999 38 O 0.00309378828125 0.28910506206968 0.66769291283918 15.999 39 O 0.00309378828125 0.71089493793032 0.33230708716082 15.999 40 O 0.10549281833134 0.89450718166866 0.89450718166866 15.999 41 O 0.10549281833134 0.10549281833134 0.10549281833134 15.999 42 O 0.14141832568394 0.50000000000000 0.50000000000000 15.999 43 O 0.16769291283918 0.49690621171875 0.78910506206968 15.999 44 O 0.16769291283918 0.50309378828125 0.21089493793032 15.999 45 O 0.21089493793032 0.83230708716082 0.49690621171875 15.999 46 O 0.21089493793032 0.16769291283918 0.50309378828125 15.999 47 O 0.28910506206968 0.33230708716082 0.99690621171875 15.999 48 O 0.28910506206968 0.66769291283918 0.00309378828125 15.999 49 O 0.33230708716082 0.99690621171875 0.28910506206968 15.999 50 O 0.33230708716082 0.00309378828125 0.71089493793032 15.999 51 O 0.35858167431606 0.00000000000000 0.00000000000000 15.999 52 O 0.39450718166866 0.39450718166866 0.39450718166866 15.999 53 O 0.39450718166866 0.60549281833134 0.60549281833134 15.999 54 O 0.49690621171875 0.78910506206968 0.16769291283918 15.999 55 O 0.49690621171875 0.21089493793032 0.83230708716082 15.999 56 O 0.50000000000000 0.85858167431606 0.50000000000000 15.999 57 O 0.50000000000000 0.14141832568394 0.50000000000000 15.999 58 O 0.50000000000000 0.50000000000000 0.85858167431606 15.999 59 O 0.50000000000000 0.50000000000000 0.14141832568394 15.999 60 O 0.50309378828125 0.78910506206968 0.83230708716082 15.999 61 O 0.50309378828125 0.21089493793032 0.16769291283918 15.999 62 O 0.60549281833134 0.39450718166866 0.60549281833134 15.999 63 O 0.60549281833134 0.60549281833134 0.39450718166866 15.999 64 O 0.64141832568394 0.00000000000000 0.00000000000000 15.999 65 O 0.66769291283918 0.99690621171875 0.71089493793032 15.999 66 O 0.66769291283918 0.00309378828125 0.28910506206968 15.999 67 O 0.71089493793032 0.66769291283918 0.99690621171875 15.999 68 O 0.71089493793032 0.33230708716082 0.00309378828125 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.456079060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.456079060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.456079060000000 Atomic positions (fractional): *1 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 1 2 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 2 *3 La 0.86377305964155 0.86377305964155 0.86377305964155 138.905 > 3 4 La 0.86377305964155 0.13622694035846 0.13622694035846 138.905 > 4 5 La 0.13622694035846 0.86377305964155 0.13622694035846 138.905 > 5 6 La 0.13622694035846 0.13622694035846 0.86377305964155 138.905 > 6 7 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 7 8 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 8 9 La 0.36377305964154 0.36377305964154 0.63622694035845 138.905 > 9 10 La 0.36377305964154 0.63622694035845 0.36377305964154 138.905 > 10 11 La 0.63622694035845 0.36377305964154 0.36377305964154 138.905 > 11 12 La 0.63622694035845 0.63622694035845 0.63622694035845 138.905 > 12 *13 Pt 0.84260541337895 0.50000000000000 0.00000000000000 195.084 > 13 14 Pt 0.00000000000000 0.84260541337895 0.50000000000000 195.084 > 14 15 Pt 0.00000000000000 0.50000000000000 0.34260541337895 195.084 > 15 16 Pt 0.00000000000000 0.50000000000000 0.65739458662105 195.084 > 16 17 Pt 0.00000000000000 0.15739458662105 0.50000000000000 195.084 > 17 18 Pt 0.15739458662105 0.50000000000000 0.00000000000000 195.084 > 18 19 Pt 0.34260541337895 0.00000000000000 0.50000000000000 195.084 > 19 20 Pt 0.50000000000000 0.00000000000000 0.84260541337895 195.084 > 20 21 Pt 0.50000000000000 0.00000000000000 0.15739458662105 195.084 > 21 22 Pt 0.50000000000000 0.34260541337895 0.00000000000000 195.084 > 22 23 Pt 0.50000000000000 0.65739458662105 0.00000000000000 195.084 > 23 24 Pt 0.65739458662105 0.00000000000000 0.50000000000000 195.084 > 24 *25 O 0.78910506206968 0.83230708716082 0.50309378828125 15.999 > 25 26 O 0.78910506206968 0.16769291283918 0.49690621171875 15.999 > 26 27 O 0.83230708716082 0.50309378828125 0.78910506206968 15.999 > 27 28 O 0.83230708716082 0.49690621171875 0.21089493793032 15.999 > 28 *29 O 0.85858167431606 0.50000000000000 0.50000000000000 15.999 > 29 *30 O 0.89450718166866 0.89450718166866 0.10549281833134 15.999 > 30 31 O 0.89450718166866 0.10549281833134 0.89450718166866 15.999 > 31 32 O 0.99690621171875 0.71089493793032 0.66769291283918 15.999 > 32 33 O 0.99690621171875 0.28910506206968 0.33230708716082 15.999 > 33 34 O 0.00000000000000 0.64141832568394 0.00000000000000 15.999 > 34 35 O 0.00000000000000 0.35858167431606 0.00000000000000 15.999 > 35 36 O 0.00000000000000 0.00000000000000 0.35858167431606 15.999 > 36 37 O 0.00000000000000 0.00000000000000 0.64141832568394 15.999 > 37 38 O 0.00309378828125 0.28910506206968 0.66769291283918 15.999 > 38 39 O 0.00309378828125 0.71089493793032 0.33230708716082 15.999 > 39 40 O 0.10549281833134 0.89450718166866 0.89450718166866 15.999 > 40 41 O 0.10549281833134 0.10549281833134 0.10549281833134 15.999 > 41 42 O 0.14141832568394 0.50000000000000 0.50000000000000 15.999 > 42 43 O 0.16769291283918 0.49690621171875 0.78910506206968 15.999 > 43 44 O 0.16769291283918 0.50309378828125 0.21089493793032 15.999 > 44 45 O 0.21089493793032 0.83230708716082 0.49690621171875 15.999 > 45 46 O 0.21089493793032 0.16769291283918 0.50309378828125 15.999 > 46 47 O 0.28910506206968 0.33230708716082 0.99690621171875 15.999 > 47 48 O 0.28910506206968 0.66769291283918 0.00309378828125 15.999 > 48 49 O 0.33230708716082 0.99690621171875 0.28910506206968 15.999 > 49 50 O 0.33230708716082 0.00309378828125 0.71089493793032 15.999 > 50 51 O 0.35858167431606 0.00000000000000 0.00000000000000 15.999 > 51 52 O 0.39450718166866 0.39450718166866 0.39450718166866 15.999 > 52 53 O 0.39450718166866 0.60549281833134 0.60549281833134 15.999 > 53 54 O 0.49690621171875 0.78910506206968 0.16769291283918 15.999 > 54 55 O 0.49690621171875 0.21089493793032 0.83230708716082 15.999 > 55 56 O 0.50000000000000 0.85858167431606 0.50000000000000 15.999 > 56 57 O 0.50000000000000 0.14141832568394 0.50000000000000 15.999 > 57 58 O 0.50000000000000 0.50000000000000 0.85858167431606 15.999 > 58 59 O 0.50000000000000 0.50000000000000 0.14141832568394 15.999 > 59 60 O 0.50309378828125 0.78910506206968 0.83230708716082 15.999 > 60 61 O 0.50309378828125 0.21089493793032 0.16769291283918 15.999 > 61 62 O 0.60549281833134 0.39450718166866 0.60549281833134 15.999 > 62 63 O 0.60549281833134 0.60549281833134 0.39450718166866 15.999 > 63 64 O 0.64141832568394 0.00000000000000 0.00000000000000 15.999 > 64 65 O 0.66769291283918 0.99690621171875 0.71089493793032 15.999 > 65 66 O 0.66769291283918 0.00309378828125 0.28910506206968 15.999 > 66 67 O 0.71089493793032 0.66769291283918 0.99690621171875 15.999 > 67 68 O 0.71089493793032 0.33230708716082 0.00309378828125 15.999 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.456079060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.456079060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.456079060000000 Atomic positions (fractional): *1 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 1 2 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 2 *3 La 0.86377305964155 0.86377305964155 0.86377305964155 138.905 > 3 4 La 0.86377305964155 0.13622694035846 0.13622694035846 138.905 > 4 5 La 0.13622694035846 0.86377305964155 0.13622694035846 138.905 > 5 6 La 0.13622694035846 0.13622694035846 0.86377305964155 138.905 > 6 7 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 7 8 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 8 9 La 0.36377305964154 0.36377305964154 0.63622694035845 138.905 > 9 10 La 0.36377305964154 0.63622694035845 0.36377305964154 138.905 > 10 11 La 0.63622694035845 0.36377305964154 0.36377305964154 138.905 > 11 12 La 0.63622694035845 0.63622694035845 0.63622694035845 138.905 > 12 *13 Pt 0.84260541337895 0.50000000000000 0.00000000000000 195.084 > 13 14 Pt 0.00000000000000 0.84260541337895 0.50000000000000 195.084 > 14 15 Pt 0.00000000000000 0.50000000000000 0.34260541337895 195.084 > 15 16 Pt 0.00000000000000 0.50000000000000 0.65739458662105 195.084 > 16 17 Pt 0.00000000000000 0.15739458662105 0.50000000000000 195.084 > 17 18 Pt 0.15739458662105 0.50000000000000 0.00000000000000 195.084 > 18 19 Pt 0.34260541337895 0.00000000000000 0.50000000000000 195.084 > 19 20 Pt 0.50000000000000 0.00000000000000 0.84260541337895 195.084 > 20 21 Pt 0.50000000000000 0.00000000000000 0.15739458662105 195.084 > 21 22 Pt 0.50000000000000 0.34260541337895 0.00000000000000 195.084 > 22 23 Pt 0.50000000000000 0.65739458662105 0.00000000000000 195.084 > 23 24 Pt 0.65739458662105 0.00000000000000 0.50000000000000 195.084 > 24 *25 O 0.78910506206968 0.83230708716082 0.50309378828125 15.999 > 25 26 O 0.78910506206968 0.16769291283918 0.49690621171875 15.999 > 26 27 O 0.83230708716082 0.50309378828125 0.78910506206968 15.999 > 27 28 O 0.83230708716082 0.49690621171875 0.21089493793032 15.999 > 28 *29 O 0.85858167431606 0.50000000000000 0.50000000000000 15.999 > 29 *30 O 0.89450718166866 0.89450718166866 0.10549281833134 15.999 > 30 31 O 0.89450718166866 0.10549281833134 0.89450718166866 15.999 > 31 32 O 0.99690621171875 0.71089493793032 0.66769291283918 15.999 > 32 33 O 0.99690621171875 0.28910506206968 0.33230708716082 15.999 > 33 34 O 0.00000000000000 0.64141832568394 0.00000000000000 15.999 > 34 35 O 0.00000000000000 0.35858167431606 0.00000000000000 15.999 > 35 36 O 0.00000000000000 0.00000000000000 0.35858167431606 15.999 > 36 37 O 0.00000000000000 0.00000000000000 0.64141832568394 15.999 > 37 38 O 0.00309378828125 0.28910506206968 0.66769291283918 15.999 > 38 39 O 0.00309378828125 0.71089493793032 0.33230708716082 15.999 > 39 40 O 0.10549281833134 0.89450718166866 0.89450718166866 15.999 > 40 41 O 0.10549281833134 0.10549281833134 0.10549281833134 15.999 > 41 42 O 0.14141832568394 0.50000000000000 0.50000000000000 15.999 > 42 43 O 0.16769291283918 0.49690621171875 0.78910506206968 15.999 > 43 44 O 0.16769291283918 0.50309378828125 0.21089493793032 15.999 > 44 45 O 0.21089493793032 0.83230708716082 0.49690621171875 15.999 > 45 46 O 0.21089493793032 0.16769291283918 0.50309378828125 15.999 > 46 47 O 0.28910506206968 0.33230708716082 0.99690621171875 15.999 > 47 48 O 0.28910506206968 0.66769291283918 0.00309378828125 15.999 > 48 49 O 0.33230708716082 0.99690621171875 0.28910506206968 15.999 > 49 50 O 0.33230708716082 0.00309378828125 0.71089493793032 15.999 > 50 51 O 0.35858167431606 0.00000000000000 0.00000000000000 15.999 > 51 52 O 0.39450718166866 0.39450718166866 0.39450718166866 15.999 > 52 53 O 0.39450718166866 0.60549281833134 0.60549281833134 15.999 > 53 54 O 0.49690621171875 0.78910506206968 0.16769291283918 15.999 > 54 55 O 0.49690621171875 0.21089493793032 0.83230708716082 15.999 > 55 56 O 0.50000000000000 0.85858167431606 0.50000000000000 15.999 > 56 57 O 0.50000000000000 0.14141832568394 0.50000000000000 15.999 > 57 58 O 0.50000000000000 0.50000000000000 0.85858167431606 15.999 > 58 59 O 0.50000000000000 0.50000000000000 0.14141832568394 15.999 > 59 60 O 0.50309378828125 0.78910506206968 0.83230708716082 15.999 > 60 61 O 0.50309378828125 0.21089493793032 0.16769291283918 15.999 > 61 62 O 0.60549281833134 0.39450718166866 0.60549281833134 15.999 > 62 63 O 0.60549281833134 0.60549281833134 0.39450718166866 15.999 > 63 64 O 0.64141832568394 0.00000000000000 0.00000000000000 15.999 > 64 65 O 0.66769291283918 0.99690621171875 0.71089493793032 15.999 > 65 66 O 0.66769291283918 0.00309378828125 0.28910506206968 15.999 > 66 67 O 0.71089493793032 0.66769291283918 0.99690621171875 15.999 > 67 68 O 0.71089493793032 0.33230708716082 0.00309378828125 15.999 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 164.8993366 0.0000000 0.0000000 0.0000000 164.8993366 0.0000000 0.0000000 0.0000000 164.8993366 -------------------------- Born effective charges -------------------------- 1 La 4.2846857 1.5782391 0.2358138 -0.2358138 4.2846857 -1.5782391 -1.5782391 0.2358138 4.2846857 2 La 4.2846857 -1.5782391 -0.2358138 0.2358138 4.2846857 -1.5782391 1.5782391 0.2358138 4.2846857 3 La 3.4408225 -0.0703364 -0.6235823 -0.6235823 3.4408225 -0.0703364 -0.0703364 -0.6235823 3.4408225 4 La 3.4408225 0.0703364 0.6235823 0.6235823 3.4408225 -0.0703364 0.0703364 -0.6235823 3.4408225 5 La 3.4408225 0.0703364 -0.6235823 0.6235823 3.4408225 0.0703364 -0.0703364 0.6235823 3.4408225 6 La 3.4408225 -0.0703364 0.6235823 -0.6235823 3.4408225 0.0703364 0.0703364 0.6235823 3.4408225 7 La 4.2846857 1.5782391 -0.2358138 -0.2358138 4.2846857 1.5782391 1.5782391 -0.2358138 4.2846857 8 La 4.2846857 -1.5782391 0.2358138 0.2358138 4.2846857 1.5782391 -1.5782391 -0.2358138 4.2846857 9 La 3.4408225 -0.0703364 0.6235823 -0.6235823 3.4408225 0.0703364 0.0703364 0.6235823 3.4408225 10 La 3.4408225 0.0703364 -0.6235823 0.6235823 3.4408225 0.0703364 -0.0703364 0.6235823 3.4408225 11 La 3.4408225 0.0703364 0.6235823 0.6235823 3.4408225 -0.0703364 0.0703364 -0.6235823 3.4408225 12 La 3.4408225 -0.0703364 -0.6235823 -0.6235823 3.4408225 -0.0703364 -0.0703364 -0.6235823 3.4408225 13 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 14 Pt 2.2234269 0.0000000 -1.0156672 0.0000000 2.8176613 0.0000000 -2.7677410 0.0000000 3.2168524 15 Pt 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 16 Pt 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 17 Pt 2.2234269 0.0000000 1.0156672 0.0000000 2.8176613 0.0000000 2.7677410 0.0000000 3.2168524 18 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 19 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 20 Pt 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 21 Pt 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 22 Pt 2.2234269 0.0000000 1.0156672 0.0000000 2.8176613 0.0000000 2.7677410 0.0000000 3.2168524 23 Pt 2.2234269 0.0000000 -1.0156672 0.0000000 2.8176613 0.0000000 -2.7677410 0.0000000 3.2168524 24 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 25 O -2.4910129 0.8409217 1.4221557 0.3119253 0.1973793 0.1971772 1.8305258 0.5995883 -0.5286115 26 O -2.4910129 -0.8409217 -1.4221557 -0.3119253 0.1973793 0.1971772 -1.8305258 0.5995883 -0.5286115 27 O 0.1973793 0.1971772 0.3119253 0.5995883 -0.5286115 1.8305258 0.8409217 1.4221557 -2.4910129 28 O 0.1973793 -0.1971772 -0.3119253 -0.5995883 -0.5286115 1.8305258 -0.8409217 1.4221557 -2.4910129 29 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 30 O -2.5099010 0.3256040 -0.0946254 0.0946254 -2.5099010 -0.3256040 -0.3256040 -0.0946254 -2.5099010 31 O -2.5099010 -0.3256040 0.0946254 -0.0946254 -2.5099010 -0.3256040 0.3256040 -0.0946254 -2.5099010 32 O -0.5286115 1.8305258 0.5995883 1.4221557 -2.4910129 0.8409217 0.1971772 0.3119253 0.1973793 33 O -0.5286115 -1.8305258 -0.5995883 -1.4221557 -2.4910129 0.8409217 -0.1971772 0.3119253 0.1973793 34 O -2.7975359 0.0000000 -0.5190938 0.0000000 -5.1650872 0.0000000 -3.2109229 0.0000000 -0.7973560 35 O -2.7975359 0.0000000 0.5190938 0.0000000 -5.1650872 0.0000000 3.2109229 0.0000000 -0.7973560 36 O -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 37 O -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 38 O -0.5286115 1.8305258 -0.5995883 1.4221557 -2.4910129 -0.8409217 -0.1971772 -0.3119253 0.1973793 39 O -0.5286115 -1.8305258 0.5995883 -1.4221557 -2.4910129 -0.8409217 0.1971772 -0.3119253 0.1973793 40 O -2.5099010 -0.3256040 -0.0946254 -0.0946254 -2.5099010 0.3256040 -0.3256040 0.0946254 -2.5099010 41 O -2.5099010 0.3256040 0.0946254 0.0946254 -2.5099010 0.3256040 0.3256040 0.0946254 -2.5099010 42 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 43 O 0.1973793 0.1971772 -0.3119253 0.5995883 -0.5286115 -1.8305258 -0.8409217 -1.4221557 -2.4910129 44 O 0.1973793 -0.1971772 0.3119253 -0.5995883 -0.5286115 -1.8305258 0.8409217 -1.4221557 -2.4910129 45 O -2.4910129 -0.8409217 1.4221557 -0.3119253 0.1973793 -0.1971772 1.8305258 -0.5995883 -0.5286115 46 O -2.4910129 0.8409217 -1.4221557 0.3119253 0.1973793 -0.1971772 -1.8305258 -0.5995883 -0.5286115 47 O -2.4910129 0.8409217 -1.4221557 0.3119253 0.1973793 -0.1971772 -1.8305258 -0.5995883 -0.5286115 48 O -2.4910129 -0.8409217 1.4221557 -0.3119253 0.1973793 -0.1971772 1.8305258 -0.5995883 -0.5286115 49 O 0.1973793 -0.1971772 0.3119253 -0.5995883 -0.5286115 -1.8305258 0.8409217 -1.4221557 -2.4910129 50 O 0.1973793 0.1971772 -0.3119253 0.5995883 -0.5286115 -1.8305258 -0.8409217 -1.4221557 -2.4910129 51 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 52 O -2.5099010 0.3256040 0.0946254 0.0946254 -2.5099010 0.3256040 0.3256040 0.0946254 -2.5099010 53 O -2.5099010 -0.3256040 -0.0946254 -0.0946254 -2.5099010 0.3256040 -0.3256040 0.0946254 -2.5099010 54 O -0.5286115 -1.8305258 0.5995883 -1.4221557 -2.4910129 -0.8409217 0.1971772 -0.3119253 0.1973793 55 O -0.5286115 1.8305258 -0.5995883 1.4221557 -2.4910129 -0.8409217 -0.1971772 -0.3119253 0.1973793 56 O -2.7975359 0.0000000 -0.5190938 0.0000000 -5.1650872 0.0000000 -3.2109229 0.0000000 -0.7973560 57 O -2.7975359 0.0000000 0.5190938 0.0000000 -5.1650872 0.0000000 3.2109229 0.0000000 -0.7973560 58 O -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 59 O -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 60 O -0.5286115 1.8305258 0.5995883 1.4221557 -2.4910129 0.8409217 0.1971772 0.3119253 0.1973793 61 O -0.5286115 -1.8305258 -0.5995883 -1.4221557 -2.4910129 0.8409217 -0.1971772 0.3119253 0.1973793 62 O -2.5099010 -0.3256040 0.0946254 -0.0946254 -2.5099010 -0.3256040 0.3256040 -0.0946254 -2.5099010 63 O -2.5099010 0.3256040 -0.0946254 0.0946254 -2.5099010 -0.3256040 -0.3256040 -0.0946254 -2.5099010 64 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 65 O 0.1973793 0.1971772 0.3119253 0.5995883 -0.5286115 1.8305258 0.8409217 1.4221557 -2.4910129 66 O 0.1973793 -0.1971772 -0.3119253 -0.5995883 -0.5286115 1.8305258 -0.8409217 1.4221557 -2.4910129 67 O -2.4910129 0.8409217 1.4221557 0.3119253 0.1973793 0.1971772 1.8305258 0.5995883 -0.5286115 68 O -2.4910129 -0.8409217 -1.4221557 -0.3119253 0.1973793 0.1971772 -1.8305258 0.5995883 -0.5286115 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 908 Number of blocks in projector: 908 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: 572 Use submatrix version of eigh solver. (1) Block: 572 / 572 (2) Block: 250 / 572 (2) 234 eigenvectors found. (2) Block: 500 / 572 (2) 238 eigenvectors found. (2) Block: 572 / 572 (2) 62 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 336 Use standard eigh solver. Tree of FC basis block matrices: - (908, 880), data: False |-- (336, 324), data: True |-- (572, 556), data: False |-- (572, 556), data: False |-- (572, 22), data: (572, 38) @ (38, 22) |-- (72, 62), data: True |-- (250, 238), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.564 Solver_block: 200 / 400 - Time: 0.571 Solver_block: 300 / 400 - Time: 0.570 Solver_block: 400 / 400 - Time: 0.570 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.291 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 908 Number of blocks in projector: 908 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: 572 Use submatrix version of eigh solver. (1) Block: 572 / 572 (2) Block: 250 / 572 (2) 234 eigenvectors found. (2) Block: 500 / 572 (2) 238 eigenvectors found. (2) Block: 572 / 572 (2) 62 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 336 Use standard eigh solver. Tree of FC basis block matrices: - (908, 880), data: False |-- (336, 324), data: True |-- (572, 556), data: False |-- (572, 556), data: False |-- (572, 22), data: (572, 38) @ (38, 22) |-- (72, 62), data: True |-- (250, 238), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:04:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:04:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.456079060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.456079060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.456079060000000 Atomic positions (fractional): 1 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 2 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 3 La 0.86377305964155 0.86377305964155 0.86377305964155 138.905 4 La 0.86377305964155 0.13622694035846 0.13622694035846 138.905 5 La 0.13622694035846 0.86377305964155 0.13622694035846 138.905 6 La 0.13622694035846 0.13622694035846 0.86377305964155 138.905 7 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 8 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 9 La 0.36377305964154 0.36377305964154 0.63622694035845 138.905 10 La 0.36377305964154 0.63622694035845 0.36377305964154 138.905 11 La 0.63622694035845 0.36377305964154 0.36377305964154 138.905 12 La 0.63622694035845 0.63622694035845 0.63622694035845 138.905 13 Pt 0.84260541337895 0.50000000000000 0.00000000000000 195.084 14 Pt 0.00000000000000 0.84260541337895 0.50000000000000 195.084 15 Pt 0.00000000000000 0.50000000000000 0.34260541337895 195.084 16 Pt 0.00000000000000 0.50000000000000 0.65739458662105 195.084 17 Pt 0.00000000000000 0.15739458662105 0.50000000000000 195.084 18 Pt 0.15739458662105 0.50000000000000 0.00000000000000 195.084 19 Pt 0.34260541337895 0.00000000000000 0.50000000000000 195.084 20 Pt 0.50000000000000 0.00000000000000 0.84260541337895 195.084 21 Pt 0.50000000000000 0.00000000000000 0.15739458662105 195.084 22 Pt 0.50000000000000 0.34260541337895 0.00000000000000 195.084 23 Pt 0.50000000000000 0.65739458662105 0.00000000000000 195.084 24 Pt 0.65739458662105 0.00000000000000 0.50000000000000 195.084 25 O 0.78910506206968 0.83230708716082 0.50309378828125 15.999 26 O 0.78910506206968 0.16769291283918 0.49690621171875 15.999 27 O 0.83230708716082 0.50309378828125 0.78910506206968 15.999 28 O 0.83230708716082 0.49690621171875 0.21089493793032 15.999 29 O 0.85858167431606 0.50000000000000 0.50000000000000 15.999 30 O 0.89450718166866 0.89450718166866 0.10549281833134 15.999 31 O 0.89450718166866 0.10549281833134 0.89450718166866 15.999 32 O 0.99690621171875 0.71089493793032 0.66769291283918 15.999 33 O 0.99690621171875 0.28910506206968 0.33230708716082 15.999 34 O 0.00000000000000 0.64141832568394 0.00000000000000 15.999 35 O 0.00000000000000 0.35858167431606 0.00000000000000 15.999 36 O 0.00000000000000 0.00000000000000 0.35858167431606 15.999 37 O 0.00000000000000 0.00000000000000 0.64141832568394 15.999 38 O 0.00309378828125 0.28910506206968 0.66769291283918 15.999 39 O 0.00309378828125 0.71089493793032 0.33230708716082 15.999 40 O 0.10549281833134 0.89450718166866 0.89450718166866 15.999 41 O 0.10549281833134 0.10549281833134 0.10549281833134 15.999 42 O 0.14141832568394 0.50000000000000 0.50000000000000 15.999 43 O 0.16769291283918 0.49690621171875 0.78910506206968 15.999 44 O 0.16769291283918 0.50309378828125 0.21089493793032 15.999 45 O 0.21089493793032 0.83230708716082 0.49690621171875 15.999 46 O 0.21089493793032 0.16769291283918 0.50309378828125 15.999 47 O 0.28910506206968 0.33230708716082 0.99690621171875 15.999 48 O 0.28910506206968 0.66769291283918 0.00309378828125 15.999 49 O 0.33230708716082 0.99690621171875 0.28910506206968 15.999 50 O 0.33230708716082 0.00309378828125 0.71089493793032 15.999 51 O 0.35858167431606 0.00000000000000 0.00000000000000 15.999 52 O 0.39450718166866 0.39450718166866 0.39450718166866 15.999 53 O 0.39450718166866 0.60549281833134 0.60549281833134 15.999 54 O 0.49690621171875 0.78910506206968 0.16769291283918 15.999 55 O 0.49690621171875 0.21089493793032 0.83230708716082 15.999 56 O 0.50000000000000 0.85858167431606 0.50000000000000 15.999 57 O 0.50000000000000 0.14141832568394 0.50000000000000 15.999 58 O 0.50000000000000 0.50000000000000 0.85858167431606 15.999 59 O 0.50000000000000 0.50000000000000 0.14141832568394 15.999 60 O 0.50309378828125 0.78910506206968 0.83230708716082 15.999 61 O 0.50309378828125 0.21089493793032 0.16769291283918 15.999 62 O 0.60549281833134 0.39450718166866 0.60549281833134 15.999 63 O 0.60549281833134 0.60549281833134 0.39450718166866 15.999 64 O 0.64141832568394 0.00000000000000 0.00000000000000 15.999 65 O 0.66769291283918 0.99690621171875 0.71089493793032 15.999 66 O 0.66769291283918 0.00309378828125 0.28910506206968 15.999 67 O 0.71089493793032 0.66769291283918 0.99690621171875 15.999 68 O 0.71089493793032 0.33230708716082 0.00309378828125 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.456079060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.456079060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.456079060000000 Atomic positions (fractional): 1 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 1 2 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 2 3 La 0.86377305964155 0.86377305964155 0.86377305964155 138.905 > 3 4 La 0.86377305964155 0.13622694035846 0.13622694035846 138.905 > 4 5 La 0.13622694035846 0.86377305964155 0.13622694035846 138.905 > 5 6 La 0.13622694035846 0.13622694035846 0.86377305964155 138.905 > 6 7 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 7 8 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 8 9 La 0.36377305964154 0.36377305964154 0.63622694035845 138.905 > 9 10 La 0.36377305964154 0.63622694035845 0.36377305964154 138.905 > 10 11 La 0.63622694035845 0.36377305964154 0.36377305964154 138.905 > 11 12 La 0.63622694035845 0.63622694035845 0.63622694035845 138.905 > 12 13 Pt 0.84260541337895 0.50000000000000 0.00000000000000 195.084 > 13 14 Pt 0.00000000000000 0.84260541337895 0.50000000000000 195.084 > 14 15 Pt 0.00000000000000 0.50000000000000 0.34260541337895 195.084 > 15 16 Pt 0.00000000000000 0.50000000000000 0.65739458662105 195.084 > 16 17 Pt 0.00000000000000 0.15739458662105 0.50000000000000 195.084 > 17 18 Pt 0.15739458662105 0.50000000000000 0.00000000000000 195.084 > 18 19 Pt 0.34260541337895 0.00000000000000 0.50000000000000 195.084 > 19 20 Pt 0.50000000000000 0.00000000000000 0.84260541337895 195.084 > 20 21 Pt 0.50000000000000 0.00000000000000 0.15739458662105 195.084 > 21 22 Pt 0.50000000000000 0.34260541337895 0.00000000000000 195.084 > 22 23 Pt 0.50000000000000 0.65739458662105 0.00000000000000 195.084 > 23 24 Pt 0.65739458662105 0.00000000000000 0.50000000000000 195.084 > 24 25 O 0.78910506206968 0.83230708716082 0.50309378828125 15.999 > 25 26 O 0.78910506206968 0.16769291283918 0.49690621171875 15.999 > 26 27 O 0.83230708716082 0.50309378828125 0.78910506206968 15.999 > 27 28 O 0.83230708716082 0.49690621171875 0.21089493793032 15.999 > 28 29 O 0.85858167431606 0.50000000000000 0.50000000000000 15.999 > 29 30 O 0.89450718166866 0.89450718166866 0.10549281833134 15.999 > 30 31 O 0.89450718166866 0.10549281833134 0.89450718166866 15.999 > 31 32 O 0.99690621171875 0.71089493793032 0.66769291283918 15.999 > 32 33 O 0.99690621171875 0.28910506206968 0.33230708716082 15.999 > 33 34 O 0.00000000000000 0.64141832568394 0.00000000000000 15.999 > 34 35 O 0.00000000000000 0.35858167431606 0.00000000000000 15.999 > 35 36 O 0.00000000000000 0.00000000000000 0.35858167431606 15.999 > 36 37 O 0.00000000000000 0.00000000000000 0.64141832568394 15.999 > 37 38 O 0.00309378828125 0.28910506206968 0.66769291283918 15.999 > 38 39 O 0.00309378828125 0.71089493793032 0.33230708716082 15.999 > 39 40 O 0.10549281833134 0.89450718166866 0.89450718166866 15.999 > 40 41 O 0.10549281833134 0.10549281833134 0.10549281833134 15.999 > 41 42 O 0.14141832568394 0.50000000000000 0.50000000000000 15.999 > 42 43 O 0.16769291283918 0.49690621171875 0.78910506206968 15.999 > 43 44 O 0.16769291283918 0.50309378828125 0.21089493793032 15.999 > 44 45 O 0.21089493793032 0.83230708716082 0.49690621171875 15.999 > 45 46 O 0.21089493793032 0.16769291283918 0.50309378828125 15.999 > 46 47 O 0.28910506206968 0.33230708716082 0.99690621171875 15.999 > 47 48 O 0.28910506206968 0.66769291283918 0.00309378828125 15.999 > 48 49 O 0.33230708716082 0.99690621171875 0.28910506206968 15.999 > 49 50 O 0.33230708716082 0.00309378828125 0.71089493793032 15.999 > 50 51 O 0.35858167431606 0.00000000000000 0.00000000000000 15.999 > 51 52 O 0.39450718166866 0.39450718166866 0.39450718166866 15.999 > 52 53 O 0.39450718166866 0.60549281833134 0.60549281833134 15.999 > 53 54 O 0.49690621171875 0.78910506206968 0.16769291283918 15.999 > 54 55 O 0.49690621171875 0.21089493793032 0.83230708716082 15.999 > 55 56 O 0.50000000000000 0.85858167431606 0.50000000000000 15.999 > 56 57 O 0.50000000000000 0.14141832568394 0.50000000000000 15.999 > 57 58 O 0.50000000000000 0.50000000000000 0.85858167431606 15.999 > 58 59 O 0.50000000000000 0.50000000000000 0.14141832568394 15.999 > 59 60 O 0.50309378828125 0.78910506206968 0.83230708716082 15.999 > 60 61 O 0.50309378828125 0.21089493793032 0.16769291283918 15.999 > 61 62 O 0.60549281833134 0.39450718166866 0.60549281833134 15.999 > 62 63 O 0.60549281833134 0.60549281833134 0.39450718166866 15.999 > 63 64 O 0.64141832568394 0.00000000000000 0.00000000000000 15.999 > 64 65 O 0.66769291283918 0.99690621171875 0.71089493793032 15.999 > 65 66 O 0.66769291283918 0.00309378828125 0.28910506206968 15.999 > 66 67 O 0.71089493793032 0.66769291283918 0.99690621171875 15.999 > 67 68 O 0.71089493793032 0.33230708716082 0.00309378828125 15.999 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 164.8993366 0.0000000 0.0000000 0.0000000 164.8993366 0.0000000 0.0000000 0.0000000 164.8993366 -------------------------- Born effective charges -------------------------- 1 La 4.2846857 1.5782391 0.2358138 -0.2358138 4.2846857 -1.5782391 -1.5782391 0.2358138 4.2846857 2 La 4.2846857 -1.5782391 -0.2358138 0.2358138 4.2846857 -1.5782391 1.5782391 0.2358138 4.2846857 3 La 3.4408225 -0.0703364 -0.6235823 -0.6235823 3.4408225 -0.0703364 -0.0703364 -0.6235823 3.4408225 4 La 3.4408225 0.0703364 0.6235823 0.6235823 3.4408225 -0.0703364 0.0703364 -0.6235823 3.4408225 5 La 3.4408225 0.0703364 -0.6235823 0.6235823 3.4408225 0.0703364 -0.0703364 0.6235823 3.4408225 6 La 3.4408225 -0.0703364 0.6235823 -0.6235823 3.4408225 0.0703364 0.0703364 0.6235823 3.4408225 7 La 4.2846857 1.5782391 -0.2358138 -0.2358138 4.2846857 1.5782391 1.5782391 -0.2358138 4.2846857 8 La 4.2846857 -1.5782391 0.2358138 0.2358138 4.2846857 1.5782391 -1.5782391 -0.2358138 4.2846857 9 La 3.4408225 -0.0703364 0.6235823 -0.6235823 3.4408225 0.0703364 0.0703364 0.6235823 3.4408225 10 La 3.4408225 0.0703364 -0.6235823 0.6235823 3.4408225 0.0703364 -0.0703364 0.6235823 3.4408225 11 La 3.4408225 0.0703364 0.6235823 0.6235823 3.4408225 -0.0703364 0.0703364 -0.6235823 3.4408225 12 La 3.4408225 -0.0703364 -0.6235823 -0.6235823 3.4408225 -0.0703364 -0.0703364 -0.6235823 3.4408225 13 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 14 Pt 2.2234269 0.0000000 -1.0156672 0.0000000 2.8176613 0.0000000 -2.7677410 0.0000000 3.2168524 15 Pt 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 16 Pt 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 17 Pt 2.2234269 0.0000000 1.0156672 0.0000000 2.8176613 0.0000000 2.7677410 0.0000000 3.2168524 18 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 19 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 20 Pt 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 21 Pt 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 22 Pt 2.2234269 0.0000000 1.0156672 0.0000000 2.8176613 0.0000000 2.7677410 0.0000000 3.2168524 23 Pt 2.2234269 0.0000000 -1.0156672 0.0000000 2.8176613 0.0000000 -2.7677410 0.0000000 3.2168524 24 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 25 O -2.4910129 0.8409217 1.4221557 0.3119253 0.1973793 0.1971772 1.8305258 0.5995883 -0.5286115 26 O -2.4910129 -0.8409217 -1.4221557 -0.3119253 0.1973793 0.1971772 -1.8305258 0.5995883 -0.5286115 27 O 0.1973793 0.1971772 0.3119253 0.5995883 -0.5286115 1.8305258 0.8409217 1.4221557 -2.4910129 28 O 0.1973793 -0.1971772 -0.3119253 -0.5995883 -0.5286115 1.8305258 -0.8409217 1.4221557 -2.4910129 29 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 30 O -2.5099010 0.3256040 -0.0946254 0.0946254 -2.5099010 -0.3256040 -0.3256040 -0.0946254 -2.5099010 31 O -2.5099010 -0.3256040 0.0946254 -0.0946254 -2.5099010 -0.3256040 0.3256040 -0.0946254 -2.5099010 32 O -0.5286115 1.8305258 0.5995883 1.4221557 -2.4910129 0.8409217 0.1971772 0.3119253 0.1973793 33 O -0.5286115 -1.8305258 -0.5995883 -1.4221557 -2.4910129 0.8409217 -0.1971772 0.3119253 0.1973793 34 O -2.7975359 0.0000000 -0.5190938 0.0000000 -5.1650872 0.0000000 -3.2109229 0.0000000 -0.7973560 35 O -2.7975359 0.0000000 0.5190938 0.0000000 -5.1650872 0.0000000 3.2109229 0.0000000 -0.7973560 36 O -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 37 O -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 38 O -0.5286115 1.8305258 -0.5995883 1.4221557 -2.4910129 -0.8409217 -0.1971772 -0.3119253 0.1973793 39 O -0.5286115 -1.8305258 0.5995883 -1.4221557 -2.4910129 -0.8409217 0.1971772 -0.3119253 0.1973793 40 O -2.5099010 -0.3256040 -0.0946254 -0.0946254 -2.5099010 0.3256040 -0.3256040 0.0946254 -2.5099010 41 O -2.5099010 0.3256040 0.0946254 0.0946254 -2.5099010 0.3256040 0.3256040 0.0946254 -2.5099010 42 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 43 O 0.1973793 0.1971772 -0.3119253 0.5995883 -0.5286115 -1.8305258 -0.8409217 -1.4221557 -2.4910129 44 O 0.1973793 -0.1971772 0.3119253 -0.5995883 -0.5286115 -1.8305258 0.8409217 -1.4221557 -2.4910129 45 O -2.4910129 -0.8409217 1.4221557 -0.3119253 0.1973793 -0.1971772 1.8305258 -0.5995883 -0.5286115 46 O -2.4910129 0.8409217 -1.4221557 0.3119253 0.1973793 -0.1971772 -1.8305258 -0.5995883 -0.5286115 47 O -2.4910129 0.8409217 -1.4221557 0.3119253 0.1973793 -0.1971772 -1.8305258 -0.5995883 -0.5286115 48 O -2.4910129 -0.8409217 1.4221557 -0.3119253 0.1973793 -0.1971772 1.8305258 -0.5995883 -0.5286115 49 O 0.1973793 -0.1971772 0.3119253 -0.5995883 -0.5286115 -1.8305258 0.8409217 -1.4221557 -2.4910129 50 O 0.1973793 0.1971772 -0.3119253 0.5995883 -0.5286115 -1.8305258 -0.8409217 -1.4221557 -2.4910129 51 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 52 O -2.5099010 0.3256040 0.0946254 0.0946254 -2.5099010 0.3256040 0.3256040 0.0946254 -2.5099010 53 O -2.5099010 -0.3256040 -0.0946254 -0.0946254 -2.5099010 0.3256040 -0.3256040 0.0946254 -2.5099010 54 O -0.5286115 -1.8305258 0.5995883 -1.4221557 -2.4910129 -0.8409217 0.1971772 -0.3119253 0.1973793 55 O -0.5286115 1.8305258 -0.5995883 1.4221557 -2.4910129 -0.8409217 -0.1971772 -0.3119253 0.1973793 56 O -2.7975359 0.0000000 -0.5190938 0.0000000 -5.1650872 0.0000000 -3.2109229 0.0000000 -0.7973560 57 O -2.7975359 0.0000000 0.5190938 0.0000000 -5.1650872 0.0000000 3.2109229 0.0000000 -0.7973560 58 O -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 59 O -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 60 O -0.5286115 1.8305258 0.5995883 1.4221557 -2.4910129 0.8409217 0.1971772 0.3119253 0.1973793 61 O -0.5286115 -1.8305258 -0.5995883 -1.4221557 -2.4910129 0.8409217 -0.1971772 0.3119253 0.1973793 62 O -2.5099010 -0.3256040 0.0946254 -0.0946254 -2.5099010 -0.3256040 0.3256040 -0.0946254 -2.5099010 63 O -2.5099010 0.3256040 -0.0946254 0.0946254 -2.5099010 -0.3256040 -0.3256040 -0.0946254 -2.5099010 64 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 65 O 0.1973793 0.1971772 0.3119253 0.5995883 -0.5286115 1.8305258 0.8409217 1.4221557 -2.4910129 66 O 0.1973793 -0.1971772 -0.3119253 -0.5995883 -0.5286115 1.8305258 -0.8409217 1.4221557 -2.4910129 67 O -2.4910129 0.8409217 1.4221557 0.3119253 0.1973793 0.1971772 1.8305258 0.5995883 -0.5286115 68 O -2.4910129 -0.8409217 -1.4221557 -0.3119253 0.1973793 0.1971772 -1.8305258 0.5995883 -0.5286115 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 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[ 30, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:04:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:04:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.456079060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.456079060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.456079060000000 Atomic positions (fractional): 1 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 2 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 3 La 0.86377305964155 0.86377305964155 0.86377305964155 138.905 4 La 0.86377305964155 0.13622694035846 0.13622694035846 138.905 5 La 0.13622694035846 0.86377305964155 0.13622694035846 138.905 6 La 0.13622694035846 0.13622694035846 0.86377305964155 138.905 7 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 8 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 9 La 0.36377305964154 0.36377305964154 0.63622694035845 138.905 10 La 0.36377305964154 0.63622694035845 0.36377305964154 138.905 11 La 0.63622694035845 0.36377305964154 0.36377305964154 138.905 12 La 0.63622694035845 0.63622694035845 0.63622694035845 138.905 13 Pt 0.84260541337895 0.50000000000000 0.00000000000000 195.084 14 Pt 0.00000000000000 0.84260541337895 0.50000000000000 195.084 15 Pt 0.00000000000000 0.50000000000000 0.34260541337895 195.084 16 Pt 0.00000000000000 0.50000000000000 0.65739458662105 195.084 17 Pt 0.00000000000000 0.15739458662105 0.50000000000000 195.084 18 Pt 0.15739458662105 0.50000000000000 0.00000000000000 195.084 19 Pt 0.34260541337895 0.00000000000000 0.50000000000000 195.084 20 Pt 0.50000000000000 0.00000000000000 0.84260541337895 195.084 21 Pt 0.50000000000000 0.00000000000000 0.15739458662105 195.084 22 Pt 0.50000000000000 0.34260541337895 0.00000000000000 195.084 23 Pt 0.50000000000000 0.65739458662105 0.00000000000000 195.084 24 Pt 0.65739458662105 0.00000000000000 0.50000000000000 195.084 25 O 0.78910506206968 0.83230708716082 0.50309378828125 15.999 26 O 0.78910506206968 0.16769291283918 0.49690621171875 15.999 27 O 0.83230708716082 0.50309378828125 0.78910506206968 15.999 28 O 0.83230708716082 0.49690621171875 0.21089493793032 15.999 29 O 0.85858167431606 0.50000000000000 0.50000000000000 15.999 30 O 0.89450718166866 0.89450718166866 0.10549281833134 15.999 31 O 0.89450718166866 0.10549281833134 0.89450718166866 15.999 32 O 0.99690621171875 0.71089493793032 0.66769291283918 15.999 33 O 0.99690621171875 0.28910506206968 0.33230708716082 15.999 34 O 0.00000000000000 0.64141832568394 0.00000000000000 15.999 35 O 0.00000000000000 0.35858167431606 0.00000000000000 15.999 36 O 0.00000000000000 0.00000000000000 0.35858167431606 15.999 37 O 0.00000000000000 0.00000000000000 0.64141832568394 15.999 38 O 0.00309378828125 0.28910506206968 0.66769291283918 15.999 39 O 0.00309378828125 0.71089493793032 0.33230708716082 15.999 40 O 0.10549281833134 0.89450718166866 0.89450718166866 15.999 41 O 0.10549281833134 0.10549281833134 0.10549281833134 15.999 42 O 0.14141832568394 0.50000000000000 0.50000000000000 15.999 43 O 0.16769291283918 0.49690621171875 0.78910506206968 15.999 44 O 0.16769291283918 0.50309378828125 0.21089493793032 15.999 45 O 0.21089493793032 0.83230708716082 0.49690621171875 15.999 46 O 0.21089493793032 0.16769291283918 0.50309378828125 15.999 47 O 0.28910506206968 0.33230708716082 0.99690621171875 15.999 48 O 0.28910506206968 0.66769291283918 0.00309378828125 15.999 49 O 0.33230708716082 0.99690621171875 0.28910506206968 15.999 50 O 0.33230708716082 0.00309378828125 0.71089493793032 15.999 51 O 0.35858167431606 0.00000000000000 0.00000000000000 15.999 52 O 0.39450718166866 0.39450718166866 0.39450718166866 15.999 53 O 0.39450718166866 0.60549281833134 0.60549281833134 15.999 54 O 0.49690621171875 0.78910506206968 0.16769291283918 15.999 55 O 0.49690621171875 0.21089493793032 0.83230708716082 15.999 56 O 0.50000000000000 0.85858167431606 0.50000000000000 15.999 57 O 0.50000000000000 0.14141832568394 0.50000000000000 15.999 58 O 0.50000000000000 0.50000000000000 0.85858167431606 15.999 59 O 0.50000000000000 0.50000000000000 0.14141832568394 15.999 60 O 0.50309378828125 0.78910506206968 0.83230708716082 15.999 61 O 0.50309378828125 0.21089493793032 0.16769291283918 15.999 62 O 0.60549281833134 0.39450718166866 0.60549281833134 15.999 63 O 0.60549281833134 0.60549281833134 0.39450718166866 15.999 64 O 0.64141832568394 0.00000000000000 0.00000000000000 15.999 65 O 0.66769291283918 0.99690621171875 0.71089493793032 15.999 66 O 0.66769291283918 0.00309378828125 0.28910506206968 15.999 67 O 0.71089493793032 0.66769291283918 0.99690621171875 15.999 68 O 0.71089493793032 0.33230708716082 0.00309378828125 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.456079060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.456079060000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.456079060000000 Atomic positions (fractional): 1 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 1 2 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 2 3 La 0.86377305964155 0.86377305964155 0.86377305964155 138.905 > 3 4 La 0.86377305964155 0.13622694035846 0.13622694035846 138.905 > 4 5 La 0.13622694035846 0.86377305964155 0.13622694035846 138.905 > 5 6 La 0.13622694035846 0.13622694035846 0.86377305964155 138.905 > 6 7 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 7 8 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 8 9 La 0.36377305964154 0.36377305964154 0.63622694035845 138.905 > 9 10 La 0.36377305964154 0.63622694035845 0.36377305964154 138.905 > 10 11 La 0.63622694035845 0.36377305964154 0.36377305964154 138.905 > 11 12 La 0.63622694035845 0.63622694035845 0.63622694035845 138.905 > 12 13 Pt 0.84260541337895 0.50000000000000 0.00000000000000 195.084 > 13 14 Pt 0.00000000000000 0.84260541337895 0.50000000000000 195.084 > 14 15 Pt 0.00000000000000 0.50000000000000 0.34260541337895 195.084 > 15 16 Pt 0.00000000000000 0.50000000000000 0.65739458662105 195.084 > 16 17 Pt 0.00000000000000 0.15739458662105 0.50000000000000 195.084 > 17 18 Pt 0.15739458662105 0.50000000000000 0.00000000000000 195.084 > 18 19 Pt 0.34260541337895 0.00000000000000 0.50000000000000 195.084 > 19 20 Pt 0.50000000000000 0.00000000000000 0.84260541337895 195.084 > 20 21 Pt 0.50000000000000 0.00000000000000 0.15739458662105 195.084 > 21 22 Pt 0.50000000000000 0.34260541337895 0.00000000000000 195.084 > 22 23 Pt 0.50000000000000 0.65739458662105 0.00000000000000 195.084 > 23 24 Pt 0.65739458662105 0.00000000000000 0.50000000000000 195.084 > 24 25 O 0.78910506206968 0.83230708716082 0.50309378828125 15.999 > 25 26 O 0.78910506206968 0.16769291283918 0.49690621171875 15.999 > 26 27 O 0.83230708716082 0.50309378828125 0.78910506206968 15.999 > 27 28 O 0.83230708716082 0.49690621171875 0.21089493793032 15.999 > 28 29 O 0.85858167431606 0.50000000000000 0.50000000000000 15.999 > 29 30 O 0.89450718166866 0.89450718166866 0.10549281833134 15.999 > 30 31 O 0.89450718166866 0.10549281833134 0.89450718166866 15.999 > 31 32 O 0.99690621171875 0.71089493793032 0.66769291283918 15.999 > 32 33 O 0.99690621171875 0.28910506206968 0.33230708716082 15.999 > 33 34 O 0.00000000000000 0.64141832568394 0.00000000000000 15.999 > 34 35 O 0.00000000000000 0.35858167431606 0.00000000000000 15.999 > 35 36 O 0.00000000000000 0.00000000000000 0.35858167431606 15.999 > 36 37 O 0.00000000000000 0.00000000000000 0.64141832568394 15.999 > 37 38 O 0.00309378828125 0.28910506206968 0.66769291283918 15.999 > 38 39 O 0.00309378828125 0.71089493793032 0.33230708716082 15.999 > 39 40 O 0.10549281833134 0.89450718166866 0.89450718166866 15.999 > 40 41 O 0.10549281833134 0.10549281833134 0.10549281833134 15.999 > 41 42 O 0.14141832568394 0.50000000000000 0.50000000000000 15.999 > 42 43 O 0.16769291283918 0.49690621171875 0.78910506206968 15.999 > 43 44 O 0.16769291283918 0.50309378828125 0.21089493793032 15.999 > 44 45 O 0.21089493793032 0.83230708716082 0.49690621171875 15.999 > 45 46 O 0.21089493793032 0.16769291283918 0.50309378828125 15.999 > 46 47 O 0.28910506206968 0.33230708716082 0.99690621171875 15.999 > 47 48 O 0.28910506206968 0.66769291283918 0.00309378828125 15.999 > 48 49 O 0.33230708716082 0.99690621171875 0.28910506206968 15.999 > 49 50 O 0.33230708716082 0.00309378828125 0.71089493793032 15.999 > 50 51 O 0.35858167431606 0.00000000000000 0.00000000000000 15.999 > 51 52 O 0.39450718166866 0.39450718166866 0.39450718166866 15.999 > 52 53 O 0.39450718166866 0.60549281833134 0.60549281833134 15.999 > 53 54 O 0.49690621171875 0.78910506206968 0.16769291283918 15.999 > 54 55 O 0.49690621171875 0.21089493793032 0.83230708716082 15.999 > 55 56 O 0.50000000000000 0.85858167431606 0.50000000000000 15.999 > 56 57 O 0.50000000000000 0.14141832568394 0.50000000000000 15.999 > 57 58 O 0.50000000000000 0.50000000000000 0.85858167431606 15.999 > 58 59 O 0.50000000000000 0.50000000000000 0.14141832568394 15.999 > 59 60 O 0.50309378828125 0.78910506206968 0.83230708716082 15.999 > 60 61 O 0.50309378828125 0.21089493793032 0.16769291283918 15.999 > 61 62 O 0.60549281833134 0.39450718166866 0.60549281833134 15.999 > 62 63 O 0.60549281833134 0.60549281833134 0.39450718166866 15.999 > 63 64 O 0.64141832568394 0.00000000000000 0.00000000000000 15.999 > 64 65 O 0.66769291283918 0.99690621171875 0.71089493793032 15.999 > 65 66 O 0.66769291283918 0.00309378828125 0.28910506206968 15.999 > 66 67 O 0.71089493793032 0.66769291283918 0.99690621171875 15.999 > 67 68 O 0.71089493793032 0.33230708716082 0.00309378828125 15.999 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 164.8993366 0.0000000 0.0000000 0.0000000 164.8993366 0.0000000 0.0000000 0.0000000 164.8993366 -------------------------- Born effective charges -------------------------- 1 La 4.2846857 1.5782391 0.2358138 -0.2358138 4.2846857 -1.5782391 -1.5782391 0.2358138 4.2846857 2 La 4.2846857 -1.5782391 -0.2358138 0.2358138 4.2846857 -1.5782391 1.5782391 0.2358138 4.2846857 3 La 3.4408225 -0.0703364 -0.6235823 -0.6235823 3.4408225 -0.0703364 -0.0703364 -0.6235823 3.4408225 4 La 3.4408225 0.0703364 0.6235823 0.6235823 3.4408225 -0.0703364 0.0703364 -0.6235823 3.4408225 5 La 3.4408225 0.0703364 -0.6235823 0.6235823 3.4408225 0.0703364 -0.0703364 0.6235823 3.4408225 6 La 3.4408225 -0.0703364 0.6235823 -0.6235823 3.4408225 0.0703364 0.0703364 0.6235823 3.4408225 7 La 4.2846857 1.5782391 -0.2358138 -0.2358138 4.2846857 1.5782391 1.5782391 -0.2358138 4.2846857 8 La 4.2846857 -1.5782391 0.2358138 0.2358138 4.2846857 1.5782391 -1.5782391 -0.2358138 4.2846857 9 La 3.4408225 -0.0703364 0.6235823 -0.6235823 3.4408225 0.0703364 0.0703364 0.6235823 3.4408225 10 La 3.4408225 0.0703364 -0.6235823 0.6235823 3.4408225 0.0703364 -0.0703364 0.6235823 3.4408225 11 La 3.4408225 0.0703364 0.6235823 0.6235823 3.4408225 -0.0703364 0.0703364 -0.6235823 3.4408225 12 La 3.4408225 -0.0703364 -0.6235823 -0.6235823 3.4408225 -0.0703364 -0.0703364 -0.6235823 3.4408225 13 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 14 Pt 2.2234269 0.0000000 -1.0156672 0.0000000 2.8176613 0.0000000 -2.7677410 0.0000000 3.2168524 15 Pt 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 16 Pt 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 17 Pt 2.2234269 0.0000000 1.0156672 0.0000000 2.8176613 0.0000000 2.7677410 0.0000000 3.2168524 18 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 19 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 20 Pt 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 21 Pt 3.2168524 2.7677410 0.0000000 1.0156672 2.2234269 0.0000000 0.0000000 0.0000000 2.8176613 22 Pt 2.2234269 0.0000000 1.0156672 0.0000000 2.8176613 0.0000000 2.7677410 0.0000000 3.2168524 23 Pt 2.2234269 0.0000000 -1.0156672 0.0000000 2.8176613 0.0000000 -2.7677410 0.0000000 3.2168524 24 Pt 2.8176613 0.0000000 0.0000000 0.0000000 3.2168524 -2.7677410 0.0000000 -1.0156672 2.2234269 25 O -2.4910129 0.8409217 1.4221557 0.3119253 0.1973793 0.1971772 1.8305258 0.5995883 -0.5286115 26 O -2.4910129 -0.8409217 -1.4221557 -0.3119253 0.1973793 0.1971772 -1.8305258 0.5995883 -0.5286115 27 O 0.1973793 0.1971772 0.3119253 0.5995883 -0.5286115 1.8305258 0.8409217 1.4221557 -2.4910129 28 O 0.1973793 -0.1971772 -0.3119253 -0.5995883 -0.5286115 1.8305258 -0.8409217 1.4221557 -2.4910129 29 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 30 O -2.5099010 0.3256040 -0.0946254 0.0946254 -2.5099010 -0.3256040 -0.3256040 -0.0946254 -2.5099010 31 O -2.5099010 -0.3256040 0.0946254 -0.0946254 -2.5099010 -0.3256040 0.3256040 -0.0946254 -2.5099010 32 O -0.5286115 1.8305258 0.5995883 1.4221557 -2.4910129 0.8409217 0.1971772 0.3119253 0.1973793 33 O -0.5286115 -1.8305258 -0.5995883 -1.4221557 -2.4910129 0.8409217 -0.1971772 0.3119253 0.1973793 34 O -2.7975359 0.0000000 -0.5190938 0.0000000 -5.1650872 0.0000000 -3.2109229 0.0000000 -0.7973560 35 O -2.7975359 0.0000000 0.5190938 0.0000000 -5.1650872 0.0000000 3.2109229 0.0000000 -0.7973560 36 O -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 37 O -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 38 O -0.5286115 1.8305258 -0.5995883 1.4221557 -2.4910129 -0.8409217 -0.1971772 -0.3119253 0.1973793 39 O -0.5286115 -1.8305258 0.5995883 -1.4221557 -2.4910129 -0.8409217 0.1971772 -0.3119253 0.1973793 40 O -2.5099010 -0.3256040 -0.0946254 -0.0946254 -2.5099010 0.3256040 -0.3256040 0.0946254 -2.5099010 41 O -2.5099010 0.3256040 0.0946254 0.0946254 -2.5099010 0.3256040 0.3256040 0.0946254 -2.5099010 42 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 43 O 0.1973793 0.1971772 -0.3119253 0.5995883 -0.5286115 -1.8305258 -0.8409217 -1.4221557 -2.4910129 44 O 0.1973793 -0.1971772 0.3119253 -0.5995883 -0.5286115 -1.8305258 0.8409217 -1.4221557 -2.4910129 45 O -2.4910129 -0.8409217 1.4221557 -0.3119253 0.1973793 -0.1971772 1.8305258 -0.5995883 -0.5286115 46 O -2.4910129 0.8409217 -1.4221557 0.3119253 0.1973793 -0.1971772 -1.8305258 -0.5995883 -0.5286115 47 O -2.4910129 0.8409217 -1.4221557 0.3119253 0.1973793 -0.1971772 -1.8305258 -0.5995883 -0.5286115 48 O -2.4910129 -0.8409217 1.4221557 -0.3119253 0.1973793 -0.1971772 1.8305258 -0.5995883 -0.5286115 49 O 0.1973793 -0.1971772 0.3119253 -0.5995883 -0.5286115 -1.8305258 0.8409217 -1.4221557 -2.4910129 50 O 0.1973793 0.1971772 -0.3119253 0.5995883 -0.5286115 -1.8305258 -0.8409217 -1.4221557 -2.4910129 51 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 52 O -2.5099010 0.3256040 0.0946254 0.0946254 -2.5099010 0.3256040 0.3256040 0.0946254 -2.5099010 53 O -2.5099010 -0.3256040 -0.0946254 -0.0946254 -2.5099010 0.3256040 -0.3256040 0.0946254 -2.5099010 54 O -0.5286115 -1.8305258 0.5995883 -1.4221557 -2.4910129 -0.8409217 0.1971772 -0.3119253 0.1973793 55 O -0.5286115 1.8305258 -0.5995883 1.4221557 -2.4910129 -0.8409217 -0.1971772 -0.3119253 0.1973793 56 O -2.7975359 0.0000000 -0.5190938 0.0000000 -5.1650872 0.0000000 -3.2109229 0.0000000 -0.7973560 57 O -2.7975359 0.0000000 0.5190938 0.0000000 -5.1650872 0.0000000 3.2109229 0.0000000 -0.7973560 58 O -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 59 O -0.7973560 3.2109229 0.0000000 0.5190938 -2.7975359 0.0000000 0.0000000 0.0000000 -5.1650872 60 O -0.5286115 1.8305258 0.5995883 1.4221557 -2.4910129 0.8409217 0.1971772 0.3119253 0.1973793 61 O -0.5286115 -1.8305258 -0.5995883 -1.4221557 -2.4910129 0.8409217 -0.1971772 0.3119253 0.1973793 62 O -2.5099010 -0.3256040 0.0946254 -0.0946254 -2.5099010 -0.3256040 0.3256040 -0.0946254 -2.5099010 63 O -2.5099010 0.3256040 -0.0946254 0.0946254 -2.5099010 -0.3256040 -0.3256040 -0.0946254 -2.5099010 64 O -5.1650872 0.0000000 0.0000000 0.0000000 -0.7973560 -3.2109229 0.0000000 -0.5190938 -2.7975359 65 O 0.1973793 0.1971772 0.3119253 0.5995883 -0.5286115 1.8305258 0.8409217 1.4221557 -2.4910129 66 O 0.1973793 -0.1971772 -0.3119253 -0.5995883 -0.5286115 1.8305258 -0.8409217 1.4221557 -2.4910129 67 O -2.4910129 0.8409217 1.4221557 0.3119253 0.1973793 0.1971772 1.8305258 0.5995883 -0.5286115 68 O -2.4910129 -0.8409217 -1.4221557 -0.3119253 0.1973793 0.1971772 -1.8305258 0.5995883 -0.5286115 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 305, Lambda: 0.59 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 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 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.442 ( 0.000 0.000 0.000) 0.000 6.442 ( 0.000 0.000 0.000) 0.000 6.711 ( 0.000 0.000 0.000) 0.000 6.799 ( 0.000 0.000 0.000) 0.000 6.799 ( 0.000 0.000 0.000) 0.000 6.799 ( 0.000 0.000 0.000) 0.000 6.868 ( 0.000 0.000 0.000) 0.000 6.868 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.189 ( 0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 8.055 ( 0.000 0.000 0.000) 0.000 8.055 ( 0.000 0.000 0.000) 0.000 8.055 ( 0.000 0.000 0.000) 0.000 8.346 ( 0.000 0.000 0.000) 0.000 8.346 ( 0.000 0.000 0.000) 0.000 9.572 ( 0.000 0.000 0.000) 0.000 9.572 ( 0.000 0.000 0.000) 0.000 9.572 ( 0.000 0.000 0.000) 0.000 9.619 ( 0.000 0.000 0.000) 0.000 9.619 ( 0.000 0.000 0.000) 0.000 9.783 ( 0.000 0.000 0.000) 0.000 9.783 ( 0.000 0.000 0.000) 0.000 9.783 ( 0.000 0.000 0.000) 0.000 10.027 ( 0.000 0.000 0.000) 0.000 10.027 ( 0.000 0.000 0.000) 0.000 10.027 ( 0.000 0.000 0.000) 0.000 10.158 ( 0.000 0.000 0.000) 0.000 10.158 ( 0.000 0.000 0.000) 0.000 10.158 ( 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 10.207 ( 0.000 0.000 0.000) 0.000 10.538 ( 0.000 0.000 0.000) 0.000 10.538 ( 0.000 0.000 0.000) 0.000 10.538 ( 0.000 0.000 0.000) 0.000 10.586 ( 0.000 0.000 0.000) 0.000 10.586 ( 0.000 0.000 0.000) 0.000 10.586 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 0.000 0.000) 0.000 11.071 ( 0.000 0.000 0.000) 0.000 11.071 ( 0.000 0.000 0.000) 0.000 11.120 ( 0.000 0.000 0.000) 0.000 11.218 ( 0.000 0.000 0.000) 0.000 11.218 ( 0.000 0.000 0.000) 0.000 11.218 ( 0.000 0.000 0.000) 0.000 11.239 ( 0.000 0.000 0.000) 0.000 11.239 ( 0.000 0.000 0.000) 0.000 12.130 ( 0.000 0.000 0.000) 0.000 12.130 ( 0.000 0.000 0.000) 0.000 12.130 ( 0.000 0.000 0.000) 0.000 12.341 ( 0.000 0.000 0.000) 0.000 12.341 ( 0.000 0.000 0.000) 0.000 12.341 ( 0.000 0.000 0.000) 0.000 12.640 ( 0.000 0.000 0.000) 0.000 12.640 ( 0.000 0.000 0.000) 0.000 12.640 ( 0.000 0.000 0.000) 0.000 12.950 ( 0.000 0.000 0.000) 0.000 12.950 ( 0.000 0.000 0.000) 0.000 12.950 ( 0.000 0.000 0.000) 0.000 13.189 ( 0.000 0.000 0.000) 0.000 13.189 ( 0.000 0.000 0.000) 0.000 13.189 ( 0.000 0.000 0.000) 0.000 13.716 ( 0.000 0.000 0.000) 0.000 13.716 ( 0.000 0.000 0.000) 0.000 13.716 ( 0.000 0.000 0.000) 0.000 14.219 ( 0.000 0.000 0.000) 0.000 14.219 ( 0.000 0.000 0.000) 0.000 14.219 ( 0.000 0.000 0.000) 0.000 14.547 ( 0.000 0.000 0.000) 0.000 14.547 ( 0.000 0.000 0.000) 0.000 14.547 ( 0.000 0.000 0.000) 0.000 14.567 ( 0.000 0.000 0.000) 0.000 14.596 ( 0.000 0.000 0.000) 0.000 14.596 ( 0.000 0.000 0.000) 0.000 14.875 ( 0.000 0.000 0.000) 0.000 14.875 ( 0.000 0.000 0.000) 0.000 15.338 ( 0.000 0.000 0.000) 0.000 15.338 ( 0.000 0.000 0.000) 0.000 15.338 ( 0.000 0.000 0.000) 0.000 15.384 ( 0.000 0.000 0.000) 0.000 15.572 ( 0.000 0.000 0.000) 0.000 16.061 ( 0.000 0.000 0.000) 0.000 16.173 ( 0.000 0.000 0.000) 0.000 16.173 ( 0.000 0.000 0.000) 0.000 16.173 ( 0.000 0.000 0.000) 0.000 16.227 ( 0.000 0.000 0.000) 0.000 16.227 ( 0.000 0.000 0.000) 0.000 16.227 ( 0.000 0.000 0.000) 0.000 16.884 ( 0.000 0.000 0.000) 0.000 16.884 ( 0.000 0.000 0.000) 0.000 16.884 ( 0.000 0.000 0.000) 0.000 16.949 ( 0.000 0.000 0.000) 0.000 16.949 ( 0.000 0.000 0.000) 0.000 16.949 ( 0.000 0.000 0.000) 0.000 17.295 ( 0.000 0.000 0.000) 0.000 17.351 ( 0.000 0.000 0.000) 0.000 17.351 ( 0.000 0.000 0.000) 0.000 17.368 ( 0.000 0.000 0.000) 0.000 17.368 ( 0.000 0.000 0.000) 0.000 17.430 ( 0.000 0.000 0.000) 0.000 17.982 ( 0.000 0.000 0.000) 0.000 17.982 ( 0.000 0.000 0.000) 0.000 17.982 ( 0.000 0.000 0.000) 0.000 18.228 ( 0.000 0.000 0.000) 0.000 18.228 ( 0.000 0.000 0.000) 0.000 18.228 ( 0.000 0.000 0.000) 0.000 18.650 ( 0.000 0.000 0.000) 0.000 18.650 ( 0.000 0.000 0.000) 0.000 18.650 ( 0.000 0.000 0.000) 0.000 18.662 ( 0.000 0.000 0.000) 0.000 18.662 ( 0.000 0.000 0.000) 0.000 18.662 ( 0.000 0.000 0.000) 0.000 18.984 ( 0.000 0.000 0.000) 0.000 18.984 ( 0.000 0.000 0.000) 0.000 18.984 ( 0.000 0.000 0.000) 0.000 19.032 ( 0.000 0.000 0.000) 0.000 19.032 ( 0.000 0.000 0.000) 0.000 19.032 ( 0.000 0.000 0.000) 0.000 19.076 ( 0.000 0.000 0.000) 0.000 19.180 ( 0.000 0.000 0.000) 0.000 19.180 ( 0.000 0.000 0.000) 0.000 19.180 ( 0.000 0.000 0.000) 0.000 19.185 ( 0.000 0.000 0.000) 0.000 19.185 ( 0.000 0.000 0.000) 0.000 19.185 ( 0.000 0.000 0.000) 0.000 19.304 ( 0.000 0.000 0.000) 0.000 19.304 ( 0.000 0.000 0.000) 0.000 19.359 ( 0.000 0.000 0.000) 0.000 19.383 ( 0.000 0.000 0.000) 0.000 19.383 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 24.798 0.000 0.000) 24.798 0.558 ( 26.027 0.000 0.000) 26.027 1.063 ( 48.050 0.000 0.000) 48.050 1.915 ( -13.065 0.000 0.000) 13.065 1.970 ( -8.291 0.000 0.000) 8.291 2.149 ( -13.851 0.000 0.000) 13.851 2.201 ( -4.229 0.000 0.000) 4.229 2.215 ( 8.440 0.000 0.000) 8.440 2.284 ( 10.306 0.000 0.000) 10.306 2.291 ( 5.122 0.000 0.000) 5.122 2.347 ( 3.508 0.000 0.000) 3.508 2.367 ( 3.001 0.000 0.000) 3.001 2.556 ( -6.093 0.000 0.000) 6.093 2.625 ( -7.553 0.000 0.000) 7.553 2.644 ( -7.248 0.000 0.000) 7.248 2.668 ( -1.290 0.000 0.000) 1.290 2.733 ( -2.645 0.000 0.000) 2.645 2.739 ( 1.886 0.000 0.000) 1.886 2.771 ( -1.797 0.000 0.000) 1.797 2.793 ( 0.869 0.000 0.000) 0.869 2.817 ( 1.441 0.000 0.000) 1.441 3.011 ( -3.923 0.000 0.000) 3.923 3.021 ( -1.652 0.000 0.000) 1.652 3.111 ( -9.355 0.000 0.000) 9.355 3.184 ( -1.894 0.000 0.000) 1.894 3.205 ( -0.427 0.000 0.000) 0.427 3.365 ( -19.497 0.000 0.000) 19.497 3.416 ( -7.008 0.000 0.000) 7.008 3.489 ( -4.591 0.000 0.000) 4.591 3.520 ( -14.362 0.000 0.000) 14.362 3.544 ( 1.794 0.000 0.000) 1.794 3.605 ( -0.163 0.000 0.000) 0.163 3.633 ( 5.411 0.000 0.000) 5.411 3.709 ( 2.880 0.000 0.000) 2.880 3.819 ( 0.896 0.000 0.000) 0.896 3.861 ( 6.821 0.000 0.000) 6.821 3.886 ( -3.697 0.000 0.000) 3.697 3.940 ( 8.015 0.000 0.000) 8.015 3.978 ( -7.057 0.000 0.000) 7.057 3.996 ( 1.419 0.000 0.000) 1.419 4.044 ( 0.351 0.000 0.000) 0.351 4.075 ( 0.861 0.000 0.000) 0.861 4.101 ( 4.228 0.000 0.000) 4.228 4.238 ( 0.309 0.000 0.000) 0.309 4.264 ( 0.108 0.000 0.000) 0.108 4.338 ( 4.524 0.000 0.000) 4.524 4.655 ( -7.707 0.000 0.000) 7.707 4.655 ( -1.557 0.000 0.000) 1.557 4.662 ( -8.187 0.000 0.000) 8.187 4.667 ( -4.527 0.000 0.000) 4.527 4.702 ( 3.462 0.000 0.000) 3.462 4.750 ( 1.411 0.000 0.000) 1.411 4.772 ( 5.381 0.000 0.000) 5.381 4.816 ( 4.711 0.000 0.000) 4.711 4.913 ( 0.957 0.000 0.000) 0.957 4.996 ( 0.617 0.000 0.000) 0.617 5.064 ( 0.530 0.000 0.000) 0.530 5.086 ( -3.596 0.000 0.000) 3.596 5.116 ( 5.350 0.000 0.000) 5.350 5.182 ( 3.889 0.000 0.000) 3.889 5.212 ( 5.834 0.000 0.000) 5.834 5.591 ( -5.028 0.000 0.000) 5.028 5.691 ( 3.263 0.000 0.000) 3.263 5.702 ( 3.682 0.000 0.000) 3.682 6.160 ( 6.391 0.000 0.000) 6.391 6.299 ( -1.299 0.000 0.000) 1.299 6.434 ( -0.822 0.000 0.000) 0.822 6.527 ( 7.073 0.000 0.000) 7.073 6.605 ( -12.276 0.000 0.000) 12.276 6.611 ( -13.601 0.000 0.000) 13.601 6.636 ( -13.395 0.000 0.000) 13.395 6.716 ( 0.025 0.000 0.000) 0.025 6.773 ( -7.978 0.000 0.000) 7.978 6.873 ( -0.523 0.000 0.000) 0.523 6.894 ( 0.060 0.000 0.000) 0.060 7.104 ( -4.309 0.000 0.000) 4.309 7.129 ( -1.264 0.000 0.000) 1.264 7.217 ( 1.085 0.000 0.000) 1.085 7.447 ( 12.971 0.000 0.000) 12.971 7.796 ( -2.261 0.000 0.000) 2.261 7.832 ( 1.523 0.000 0.000) 1.523 8.036 ( -1.434 0.000 0.000) 1.434 8.050 ( 14.651 0.000 0.000) 14.651 8.095 ( 3.758 0.000 0.000) 3.758 8.191 ( 9.578 0.000 0.000) 9.578 8.336 ( -0.853 0.000 0.000) 0.853 8.570 ( 17.889 0.000 0.000) 17.889 9.506 ( -4.980 0.000 0.000) 4.980 9.511 ( -5.465 0.000 0.000) 5.465 9.544 ( -6.760 0.000 0.000) 6.760 9.581 ( 0.823 0.000 0.000) 0.823 9.665 ( 3.203 0.000 0.000) 3.203 9.782 ( 0.381 0.000 0.000) 0.381 9.792 ( 2.410 0.000 0.000) 2.410 9.803 ( 0.051 0.000 0.000) 0.051 10.008 ( 1.230 0.000 0.000) 1.230 10.014 ( -5.482 0.000 0.000) 5.482 10.041 ( 0.298 0.000 0.000) 0.298 10.071 ( -0.320 0.000 0.000) 0.320 10.162 ( -0.371 0.000 0.000) 0.371 10.185 ( 2.477 0.000 0.000) 2.477 10.230 ( -0.657 0.000 0.000) 0.657 10.277 ( 2.925 0.000 0.000) 2.925 10.335 ( 7.096 0.000 0.000) 7.096 10.459 ( -0.813 0.000 0.000) 0.813 10.502 ( -1.770 0.000 0.000) 1.770 10.553 ( -2.837 0.000 0.000) 2.837 10.558 ( -3.261 0.000 0.000) 3.261 10.606 ( 0.586 0.000 0.000) 0.586 10.617 ( -0.458 0.000 0.000) 0.458 10.730 ( -1.179 0.000 0.000) 1.179 10.777 ( 8.333 0.000 0.000) 8.333 10.779 ( 2.369 0.000 0.000) 2.369 11.049 ( -1.762 0.000 0.000) 1.762 11.062 ( -0.170 0.000 0.000) 0.170 11.123 ( -2.965 0.000 0.000) 2.965 11.205 ( -0.353 0.000 0.000) 0.353 11.226 ( 0.883 0.000 0.000) 0.883 11.238 ( 1.565 0.000 0.000) 1.565 11.243 ( 1.052 0.000 0.000) 1.052 11.259 ( 2.903 0.000 0.000) 2.903 12.013 ( -11.130 0.000 0.000) 11.130 12.027 ( -7.875 0.000 0.000) 7.875 12.093 ( -4.198 0.000 0.000) 4.198 12.204 ( -8.999 0.000 0.000) 8.999 12.325 ( -4.862 0.000 0.000) 4.862 12.485 ( -5.206 0.000 0.000) 5.206 12.503 ( 9.365 0.000 0.000) 9.365 12.590 ( -3.160 0.000 0.000) 3.160 12.660 ( 2.208 0.000 0.000) 2.208 12.884 ( -1.967 0.000 0.000) 1.967 12.944 ( -2.092 0.000 0.000) 2.092 13.049 ( -0.424 0.000 0.000) 0.424 13.116 ( -6.341 0.000 0.000) 6.341 13.166 ( 4.914 0.000 0.000) 4.914 13.416 ( 13.254 0.000 0.000) 13.254 13.684 ( -2.848 0.000 0.000) 2.848 13.706 ( -0.819 0.000 0.000) 0.819 13.825 ( 7.253 0.000 0.000) 7.253 13.986 ( -14.641 0.000 0.000) 14.641 14.190 ( -2.200 0.000 0.000) 2.200 14.253 ( 1.854 0.000 0.000) 1.854 14.461 ( -6.850 0.000 0.000) 6.850 14.509 ( -5.206 0.000 0.000) 5.206 14.598 ( 5.233 0.000 0.000) 5.233 14.656 ( 5.322 0.000 0.000) 5.322 14.722 ( 13.076 0.000 0.000) 13.076 14.800 ( 12.066 0.000 0.000) 12.066 14.885 ( 0.488 0.000 0.000) 0.488 14.941 ( 4.513 0.000 0.000) 4.513 15.317 ( -1.315 0.000 0.000) 1.315 15.325 ( 2.467 0.000 0.000) 2.467 15.377 ( 3.112 0.000 0.000) 3.112 15.534 ( 9.683 0.000 0.000) 9.683 15.576 ( -0.105 0.000 0.000) 0.105 16.025 ( -3.297 0.000 0.000) 3.297 16.143 ( -2.117 0.000 0.000) 2.117 16.171 ( -1.573 0.000 0.000) 1.573 16.200 ( 0.198 0.000 0.000) 0.198 16.210 ( 0.178 0.000 0.000) 0.178 16.219 ( -0.659 0.000 0.000) 0.659 16.250 ( 1.569 0.000 0.000) 1.569 16.886 ( 0.370 0.000 0.000) 0.370 16.891 ( 0.863 0.000 0.000) 0.863 16.906 ( 2.122 0.000 0.000) 2.122 16.951 ( 0.162 0.000 0.000) 0.162 16.957 ( -1.178 0.000 0.000) 1.178 16.978 ( 2.368 0.000 0.000) 2.368 17.304 ( -0.830 0.000 0.000) 0.830 17.341 ( -0.795 0.000 0.000) 0.795 17.344 ( -3.037 0.000 0.000) 3.037 17.356 ( -1.116 0.000 0.000) 1.116 17.395 ( 5.318 0.000 0.000) 5.318 17.485 ( 5.764 0.000 0.000) 5.764 17.904 ( -6.390 0.000 0.000) 6.390 17.981 ( -1.879 0.000 0.000) 1.879 17.994 ( 0.013 0.000 0.000) 0.013 18.154 ( -5.733 0.000 0.000) 5.733 18.175 ( -4.796 0.000 0.000) 4.796 18.221 ( -0.942 0.000 0.000) 0.942 18.621 ( -2.087 0.000 0.000) 2.087 18.625 ( -2.625 0.000 0.000) 2.625 18.659 ( -0.155 0.000 0.000) 0.155 18.662 ( -0.149 0.000 0.000) 0.149 18.663 ( 0.908 0.000 0.000) 0.908 18.665 ( 0.193 0.000 0.000) 0.193 18.983 ( 0.007 0.000 0.000) 0.007 18.993 ( 0.658 0.000 0.000) 0.658 19.002 ( 0.991 0.000 0.000) 0.991 19.040 ( -1.149 0.000 0.000) 1.149 19.041 ( 1.018 0.000 0.000) 1.018 19.057 ( 1.751 0.000 0.000) 1.751 19.088 ( 1.129 0.000 0.000) 1.129 19.169 ( -0.758 0.000 0.000) 0.758 19.172 ( -0.602 0.000 0.000) 0.602 19.178 ( -0.717 0.000 0.000) 0.717 19.186 ( -0.060 0.000 0.000) 0.060 19.188 ( 0.031 0.000 0.000) 0.031 19.189 ( 0.837 0.000 0.000) 0.837 19.292 ( -1.169 0.000 0.000) 1.169 19.315 ( 0.853 0.000 0.000) 0.853 19.360 ( 0.188 0.000 0.000) 0.188 19.374 ( -0.748 0.000 0.000) 0.748 19.381 ( -0.156 0.000 0.000) 0.156 ======================= Grid point 2 (3/11) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 25.335 0.000 0.000) 25.335 1.087 ( 23.184 0.000 0.000) 23.184 1.572 ( -18.748 0.000 0.000) 18.748 1.621 ( -23.648 0.000 0.000) 23.648 1.958 ( 33.373 0.000 0.000) 33.373 1.976 ( -0.896 0.000 0.000) 0.896 2.052 ( -7.093 0.000 0.000) 7.093 2.363 ( 2.619 0.000 0.000) 2.619 2.393 ( -11.098 0.000 0.000) 11.098 2.405 ( 5.839 0.000 0.000) 5.839 2.406 ( -0.092 0.000 0.000) 0.092 2.456 ( 0.801 0.000 0.000) 0.801 2.477 ( -0.209 0.000 0.000) 0.209 2.503 ( 13.269 0.000 0.000) 13.269 2.518 ( -3.739 0.000 0.000) 3.739 2.669 ( 1.021 0.000 0.000) 1.021 2.726 ( -0.271 0.000 0.000) 0.271 2.776 ( 4.646 0.000 0.000) 4.646 2.793 ( -2.016 0.000 0.000) 2.016 2.822 ( -9.124 0.000 0.000) 9.124 2.824 ( 2.651 0.000 0.000) 2.651 2.897 ( -8.264 0.000 0.000) 8.264 2.928 ( 7.682 0.000 0.000) 7.682 2.963 ( -12.196 0.000 0.000) 12.196 3.023 ( 1.191 0.000 0.000) 1.191 3.129 ( -3.687 0.000 0.000) 3.687 3.129 ( -16.213 0.000 0.000) 16.213 3.210 ( 1.754 0.000 0.000) 1.754 3.285 ( -5.085 0.000 0.000) 5.085 3.294 ( -14.327 0.000 0.000) 14.327 3.645 ( 7.463 0.000 0.000) 7.463 3.662 ( 3.480 0.000 0.000) 3.480 3.720 ( -1.609 0.000 0.000) 1.609 3.750 ( 5.316 0.000 0.000) 5.316 3.791 ( -4.183 0.000 0.000) 4.183 3.832 ( -1.922 0.000 0.000) 1.922 3.839 ( -3.427 0.000 0.000) 3.427 3.899 ( -8.906 0.000 0.000) 8.906 3.995 ( 4.454 0.000 0.000) 4.454 4.059 ( -2.002 0.000 0.000) 2.002 4.114 ( 6.844 0.000 0.000) 6.844 4.157 ( 10.478 0.000 0.000) 10.478 4.235 ( 5.932 0.000 0.000) 5.932 4.239 ( -3.513 0.000 0.000) 3.513 4.295 ( 3.882 0.000 0.000) 3.882 4.370 ( -2.132 0.000 0.000) 2.132 4.506 ( -3.759 0.000 0.000) 3.759 4.509 ( -4.422 0.000 0.000) 4.422 4.516 ( -5.290 0.000 0.000) 5.290 4.589 ( -7.622 0.000 0.000) 7.622 4.774 ( 1.496 0.000 0.000) 1.496 4.798 ( 1.093 0.000 0.000) 1.093 4.833 ( 7.222 0.000 0.000) 7.222 4.936 ( 5.058 0.000 0.000) 5.058 4.980 ( -6.226 0.000 0.000) 6.226 4.991 ( 1.054 0.000 0.000) 1.054 5.057 ( 4.316 0.000 0.000) 4.316 5.082 ( 1.181 0.000 0.000) 1.181 5.251 ( 2.225 0.000 0.000) 2.225 5.275 ( 8.789 0.000 0.000) 8.789 5.284 ( 0.209 0.000 0.000) 0.209 5.455 ( -7.707 0.000 0.000) 7.707 5.755 ( 2.039 0.000 0.000) 2.039 5.762 ( 1.430 0.000 0.000) 1.430 6.270 ( -0.077 0.000 0.000) 0.077 6.281 ( 3.336 0.000 0.000) 3.336 6.369 ( -6.807 0.000 0.000) 6.807 6.381 ( -7.847 0.000 0.000) 7.847 6.386 ( -5.921 0.000 0.000) 5.921 6.400 ( -2.530 0.000 0.000) 2.530 6.682 ( 6.461 0.000 0.000) 6.461 6.696 ( 0.074 0.000 0.000) 0.074 6.710 ( -0.773 0.000 0.000) 0.773 6.805 ( -4.822 0.000 0.000) 4.822 6.927 ( 2.699 0.000 0.000) 2.699 7.004 ( -4.508 0.000 0.000) 4.508 7.150 ( 2.431 0.000 0.000) 2.431 7.204 ( -2.087 0.000 0.000) 2.087 7.650 ( 6.226 0.000 0.000) 6.226 7.741 ( -3.101 0.000 0.000) 3.101 7.895 ( 3.934 0.000 0.000) 3.934 7.979 ( -3.563 0.000 0.000) 3.563 8.204 ( 5.773 0.000 0.000) 5.773 8.301 ( -2.949 0.000 0.000) 2.949 8.308 ( 7.744 0.000 0.000) 7.744 8.349 ( 3.687 0.000 0.000) 3.687 8.982 ( 19.241 0.000 0.000) 19.241 9.334 ( -13.340 0.000 0.000) 13.340 9.403 ( -3.185 0.000 0.000) 3.185 9.407 ( -3.331 0.000 0.000) 3.331 9.609 ( 1.974 0.000 0.000) 1.974 9.663 ( -2.680 0.000 0.000) 2.680 9.799 ( 1.082 0.000 0.000) 1.082 9.872 ( -4.624 0.000 0.000) 4.624 9.872 ( 7.201 0.000 0.000) 7.201 9.897 ( 5.433 0.000 0.000) 5.433 10.004 ( -4.169 0.000 0.000) 4.169 10.032 ( -3.847 0.000 0.000) 3.847 10.090 ( 1.018 0.000 0.000) 1.018 10.108 ( -1.734 0.000 0.000) 1.734 10.254 ( 3.774 0.000 0.000) 3.774 10.256 ( 5.132 0.000 0.000) 5.132 10.322 ( -0.779 0.000 0.000) 0.779 10.379 ( -4.200 0.000 0.000) 4.200 10.457 ( -2.204 0.000 0.000) 2.204 10.486 ( -3.053 0.000 0.000) 3.053 10.516 ( 4.090 0.000 0.000) 4.090 10.532 ( 3.634 0.000 0.000) 3.634 10.593 ( -1.366 0.000 0.000) 1.366 10.601 ( -1.524 0.000 0.000) 1.524 10.704 ( 1.031 0.000 0.000) 1.031 10.776 ( -2.972 0.000 0.000) 2.972 11.012 ( -1.128 0.000 0.000) 1.128 11.024 ( 0.153 0.000 0.000) 0.153 11.053 ( 5.058 0.000 0.000) 5.058 11.075 ( 1.105 0.000 0.000) 1.105 11.250 ( 1.046 0.000 0.000) 1.046 11.261 ( 0.211 0.000 0.000) 0.211 11.268 ( 11.097 0.000 0.000) 11.097 11.289 ( 2.581 0.000 0.000) 2.581 11.304 ( 0.822 0.000 0.000) 0.822 11.672 ( -20.188 0.000 0.000) 20.188 11.899 ( -2.177 0.000 0.000) 2.177 11.952 ( -6.333 0.000 0.000) 6.333 12.108 ( -0.525 0.000 0.000) 0.525 12.170 ( -6.200 0.000 0.000) 6.200 12.489 ( 2.285 0.000 0.000) 2.285 12.537 ( -2.112 0.000 0.000) 2.112 12.730 ( 11.002 0.000 0.000) 11.002 12.744 ( 5.559 0.000 0.000) 5.559 12.868 ( -5.136 0.000 0.000) 5.136 12.881 ( 1.594 0.000 0.000) 1.594 12.947 ( -9.252 0.000 0.000) 9.252 12.953 ( -4.969 0.000 0.000) 4.969 13.364 ( 10.052 0.000 0.000) 10.052 13.533 ( -4.229 0.000 0.000) 4.229 13.640 ( 0.020 0.000 0.000) 0.020 13.728 ( -8.606 0.000 0.000) 8.606 13.767 ( 7.911 0.000 0.000) 7.911 13.900 ( -2.222 0.000 0.000) 2.222 14.177 ( 2.352 0.000 0.000) 2.352 14.247 ( -2.552 0.000 0.000) 2.552 14.358 ( -1.805 0.000 0.000) 1.805 14.393 ( -4.574 0.000 0.000) 4.574 14.759 ( 8.769 0.000 0.000) 8.769 14.783 ( 5.740 0.000 0.000) 5.740 14.871 ( -2.290 0.000 0.000) 2.290 14.888 ( -0.669 0.000 0.000) 0.669 14.984 ( 4.842 0.000 0.000) 4.842 15.014 ( 1.600 0.000 0.000) 1.600 15.346 ( 4.741 0.000 0.000) 4.741 15.420 ( -0.448 0.000 0.000) 0.448 15.432 ( 6.374 0.000 0.000) 6.374 15.543 ( -3.457 0.000 0.000) 3.457 15.746 ( 9.726 0.000 0.000) 9.726 15.922 ( -6.602 0.000 0.000) 6.602 16.106 ( -0.877 0.000 0.000) 0.877 16.118 ( -2.022 0.000 0.000) 2.022 16.202 ( 0.065 0.000 0.000) 0.065 16.207 ( -0.408 0.000 0.000) 0.408 16.247 ( 2.259 0.000 0.000) 2.259 16.274 ( 0.133 0.000 0.000) 0.133 16.903 ( 1.140 0.000 0.000) 1.140 16.920 ( 1.586 0.000 0.000) 1.586 16.930 ( -1.316 0.000 0.000) 1.316 16.944 ( -0.482 0.000 0.000) 0.482 16.977 ( 3.624 0.000 0.000) 3.624 17.021 ( 0.543 0.000 0.000) 0.543 17.274 ( -1.219 0.000 0.000) 1.219 17.279 ( -2.029 0.000 0.000) 2.029 17.327 ( -0.283 0.000 0.000) 0.283 17.333 ( -0.830 0.000 0.000) 0.830 17.536 ( 6.498 0.000 0.000) 6.498 17.596 ( 2.258 0.000 0.000) 2.258 17.791 ( -1.707 0.000 0.000) 1.707 17.883 ( -8.620 0.000 0.000) 8.620 17.950 ( 0.710 0.000 0.000) 0.710 18.044 ( -6.756 0.000 0.000) 6.756 18.121 ( 2.411 0.000 0.000) 2.411 18.182 ( -2.693 0.000 0.000) 2.693 18.582 ( -1.089 0.000 0.000) 1.089 18.583 ( -1.146 0.000 0.000) 1.146 18.657 ( -0.013 0.000 0.000) 0.013 18.659 ( -0.114 0.000 0.000) 0.114 18.672 ( 0.454 0.000 0.000) 0.454 18.677 ( 0.213 0.000 0.000) 0.213 18.989 ( 0.642 0.000 0.000) 0.642 19.005 ( -0.585 0.000 0.000) 0.585 19.006 ( 0.541 0.000 0.000) 0.541 19.019 ( -0.752 0.000 0.000) 0.752 19.070 ( 1.301 0.000 0.000) 1.301 19.082 ( 0.352 0.000 0.000) 0.352 19.121 ( 1.772 0.000 0.000) 1.772 19.155 ( -1.396 0.000 0.000) 1.396 19.157 ( -0.176 0.000 0.000) 0.176 19.160 ( -0.385 0.000 0.000) 0.385 19.184 ( -0.004 0.000 0.000) 0.004 19.186 ( -0.136 0.000 0.000) 0.136 19.216 ( 1.684 0.000 0.000) 1.684 19.257 ( -1.999 0.000 0.000) 1.999 19.334 ( 0.939 0.000 0.000) 0.939 19.355 ( -1.004 0.000 0.000) 1.004 19.367 ( 0.436 0.000 0.000) 0.436 19.376 ( -0.341 0.000 0.000) 0.341 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 13.716 14.478 0.000) 19.943 0.757 ( 18.741 16.531 0.000) 24.990 1.505 ( 29.629 32.194 0.000) 43.753 1.874 ( -5.887 -13.199 0.000) 14.452 1.903 ( -5.468 -0.307 0.000) 5.476 2.085 ( -11.985 -3.554 0.000) 12.501 2.118 ( 0.061 -13.701 0.000) 13.701 2.168 ( -7.497 -1.635 0.000) 7.674 2.259 ( 0.098 3.728 0.000) 3.729 2.308 ( 3.575 1.084 0.000) 3.736 2.419 ( 3.781 2.183 0.000) 4.366 2.422 ( 4.101 4.934 0.000) 6.416 2.466 ( -4.504 -5.050 0.000) 6.766 2.590 ( 1.000 -3.219 0.000) 3.371 2.597 ( -2.481 1.393 0.000) 2.845 2.681 ( 1.948 -3.463 0.000) 3.973 2.694 ( -4.434 1.952 0.000) 4.844 2.748 ( -2.680 -1.304 0.000) 2.980 2.792 ( -1.295 -2.364 0.000) 2.695 2.796 ( 3.165 2.321 0.000) 3.924 2.827 ( 2.692 0.926 0.000) 2.846 2.926 ( -6.417 -7.439 0.000) 9.824 2.990 ( -1.752 1.340 0.000) 2.206 3.080 ( -0.414 -8.382 0.000) 8.392 3.213 ( -3.246 3.759 0.000) 4.966 3.221 ( -1.020 0.765 0.000) 1.275 3.268 ( -13.749 -4.419 0.000) 14.442 3.403 ( -4.427 -5.326 0.000) 6.926 3.435 ( 3.419 -8.816 0.000) 9.456 3.511 ( 1.906 -0.661 0.000) 2.017 3.556 ( 2.914 -2.961 0.000) 4.154 3.599 ( -1.317 2.381 0.000) 2.721 3.608 ( -9.557 -5.616 0.000) 11.084 3.706 ( -8.359 7.131 0.000) 10.987 3.733 ( 0.078 -1.169 0.000) 1.171 3.800 ( 0.246 -4.567 0.000) 4.573 3.847 ( -2.923 -5.785 0.000) 6.482 3.906 ( 5.857 0.006 0.000) 5.857 3.983 ( -4.258 1.080 0.000) 4.393 4.007 ( -4.429 -2.383 0.000) 5.029 4.067 ( 5.419 -0.662 0.000) 5.459 4.070 ( 1.678 2.338 0.000) 2.877 4.110 ( 0.853 -0.933 0.000) 1.265 4.231 ( 0.192 -0.062 0.000) 0.202 4.288 ( -4.236 0.187 0.000) 4.240 4.351 ( 2.396 -0.915 0.000) 2.564 4.559 ( -0.598 -2.839 0.000) 2.902 4.578 ( -5.426 -3.104 0.000) 6.251 4.645 ( -5.791 -0.686 0.000) 5.832 4.696 ( 1.545 1.758 0.000) 2.340 4.701 ( 2.521 -3.223 0.000) 4.092 4.737 ( -2.178 3.468 0.000) 4.095 4.837 ( 6.314 -3.311 0.000) 7.129 4.886 ( -1.758 3.363 0.000) 3.794 4.955 ( 5.521 7.626 0.000) 9.414 5.006 ( 1.163 -3.754 0.000) 3.930 5.064 ( -1.219 6.362 0.000) 6.478 5.130 ( 6.122 1.265 0.000) 6.252 5.157 ( 0.754 5.282 0.000) 5.336 5.213 ( 5.756 0.557 0.000) 5.783 5.249 ( 2.702 4.785 0.000) 5.495 5.593 ( -2.266 -3.277 0.000) 3.984 5.672 ( 0.091 1.389 0.000) 1.392 5.711 ( 1.695 0.950 0.000) 1.943 6.199 ( -10.043 -9.172 0.000) 13.601 6.217 ( 1.442 2.137 0.000) 2.578 6.373 ( -10.660 -11.344 0.000) 15.566 6.465 ( 2.746 -1.605 0.000) 3.180 6.519 ( -0.454 1.718 0.000) 1.777 6.589 ( 0.811 1.203 0.000) 1.451 6.634 ( -5.332 -3.902 0.000) 6.607 6.720 ( 0.140 -0.151 0.000) 0.206 6.761 ( -2.076 -3.530 0.000) 4.096 6.847 ( -1.401 -2.808 0.000) 3.138 6.878 ( -2.813 0.143 0.000) 2.816 7.003 ( -9.548 -4.307 0.000) 10.475 7.105 ( -0.286 -5.661 0.000) 5.668 7.144 ( -2.146 -1.554 0.000) 2.649 7.566 ( 11.574 9.085 0.000) 14.714 7.841 ( 3.696 1.137 0.000) 3.867 8.030 ( -1.754 14.079 0.000) 14.188 8.047 ( 3.496 0.815 0.000) 3.589 8.108 ( 10.025 5.725 0.000) 11.544 8.144 ( 7.508 -1.103 0.000) 7.589 8.226 ( 3.129 9.266 0.000) 9.780 8.452 ( 5.448 2.498 0.000) 5.994 8.642 ( 10.167 11.266 0.000) 15.175 9.436 ( -5.960 -5.892 0.000) 8.380 9.484 ( -2.919 -3.094 0.000) 4.254 9.557 ( -2.591 -2.013 0.000) 3.281 9.578 ( 0.619 0.849 0.000) 1.050 9.658 ( 2.580 0.559 0.000) 2.640 9.733 ( -2.122 0.806 0.000) 2.270 9.804 ( 0.994 0.006 0.000) 0.994 9.858 ( 1.918 1.423 0.000) 2.388 9.946 ( -3.443 -2.083 0.000) 4.024 10.010 ( -0.468 0.326 0.000) 0.570 10.029 ( 0.403 -7.419 0.000) 7.430 10.082 ( -0.387 0.669 0.000) 0.773 10.114 ( -2.323 2.444 0.000) 3.372 10.220 ( -0.521 1.742 0.000) 1.818 10.240 ( 1.858 -2.153 0.000) 2.844 10.336 ( 0.453 6.260 0.000) 6.277 10.374 ( 7.022 0.519 0.000) 7.041 10.430 ( -3.771 -1.785 0.000) 4.173 10.466 ( -0.744 0.645 0.000) 0.985 10.525 ( -1.316 -2.033 0.000) 2.421 10.556 ( 1.251 -0.604 0.000) 1.390 10.620 ( -0.734 0.136 0.000) 0.746 10.641 ( -0.689 -0.493 0.000) 0.847 10.732 ( -3.142 1.348 0.000) 3.419 10.760 ( 1.895 -2.086 0.000) 2.818 10.828 ( 6.781 6.915 0.000) 9.685 11.037 ( -1.421 -1.304 0.000) 1.929 11.063 ( 0.386 0.122 0.000) 0.405 11.124 ( -1.341 -6.081 0.000) 6.227 11.168 ( -4.510 2.812 0.000) 5.315 11.228 ( 2.237 -0.207 0.000) 2.247 11.255 ( 2.077 0.078 0.000) 2.079 11.266 ( 2.408 2.677 0.000) 3.601 11.270 ( 0.858 2.110 0.000) 2.278 11.841 ( -13.236 -11.308 0.000) 17.409 11.998 ( -3.340 -7.456 0.000) 8.170 12.019 ( -5.478 -4.378 0.000) 7.012 12.226 ( 1.508 -9.464 0.000) 9.583 12.338 ( -9.454 9.217 0.000) 13.204 12.352 ( -0.851 -9.412 0.000) 9.451 12.447 ( -10.596 2.968 0.000) 11.004 12.588 ( 7.851 -0.630 0.000) 7.876 12.717 ( 1.935 2.250 0.000) 2.968 12.775 ( -4.398 -4.358 0.000) 6.192 12.968 ( -5.035 -6.746 0.000) 8.418 13.017 ( 7.864 -3.720 0.000) 8.700 13.127 ( 0.439 10.157 0.000) 10.166 13.318 ( 8.209 -6.754 0.000) 10.630 13.392 ( -3.534 12.017 0.000) 12.526 13.677 ( 0.057 -2.029 0.000) 2.030 13.793 ( 4.640 -1.420 0.000) 4.853 13.829 ( -0.669 10.535 0.000) 10.556 13.969 ( -3.773 -11.109 0.000) 11.732 14.152 ( -7.270 8.706 0.000) 11.342 14.207 ( 0.875 -3.755 0.000) 3.856 14.486 ( 2.925 -8.199 0.000) 8.705 14.528 ( 5.977 -4.275 0.000) 7.349 14.582 ( 1.693 2.347 0.000) 2.894 14.644 ( -4.340 9.883 0.000) 10.794 14.864 ( 8.983 6.136 0.000) 10.879 14.879 ( -0.435 0.288 0.000) 0.522 14.967 ( 14.610 12.367 0.000) 19.141 14.996 ( 3.569 6.226 0.000) 7.176 15.291 ( -3.843 0.749 0.000) 3.916 15.356 ( 1.217 2.485 0.000) 2.767 15.383 ( 4.786 0.119 0.000) 4.787 15.579 ( 0.015 -0.386 0.000) 0.386 15.636 ( 7.325 7.308 0.000) 10.347 16.000 ( -2.335 -2.321 0.000) 3.292 16.144 ( -1.940 -0.085 0.000) 1.942 16.146 ( -0.093 -1.879 0.000) 1.881 16.193 ( -1.593 -0.955 0.000) 1.857 16.200 ( 0.012 -1.003 0.000) 1.003 16.226 ( 1.325 -0.611 0.000) 1.459 16.244 ( -0.371 1.550 0.000) 1.594 16.890 ( 0.274 0.542 0.000) 0.607 16.909 ( 2.060 0.452 0.000) 2.109 16.912 ( 0.827 1.947 0.000) 2.115 16.946 ( -0.232 -0.374 0.000) 0.440 16.978 ( -0.078 2.201 0.000) 2.202 16.979 ( 1.530 -0.435 0.000) 1.591 17.310 ( -1.382 -0.678 0.000) 1.539 17.329 ( -2.300 -1.580 0.000) 2.790 17.368 ( 1.075 0.358 0.000) 1.133 17.380 ( 0.813 0.099 0.000) 0.819 17.400 ( 3.481 3.610 0.000) 5.015 17.496 ( 2.940 3.195 0.000) 4.342 17.869 ( -7.562 -2.397 0.000) 7.933 17.916 ( 0.306 -6.260 0.000) 6.267 18.000 ( -1.197 0.241 0.000) 1.221 18.093 ( -6.505 -5.379 0.000) 8.440 18.140 ( -1.368 -6.395 0.000) 6.540 18.173 ( -4.399 -0.688 0.000) 4.453 18.617 ( -2.314 -0.111 0.000) 2.317 18.619 ( -2.462 -0.440 0.000) 2.501 18.641 ( 1.362 -1.270 0.000) 1.862 18.642 ( 1.252 -1.675 0.000) 2.091 18.674 ( 0.398 0.770 0.000) 0.866 18.679 ( 0.255 1.101 0.000) 1.130 18.989 ( -0.082 0.491 0.000) 0.497 19.003 ( 1.097 0.097 0.000) 1.101 19.008 ( -0.089 1.144 0.000) 1.148 19.032 ( 0.220 -0.692 0.000) 0.726 19.046 ( -1.256 0.359 0.000) 1.306 19.056 ( 1.460 -0.150 0.000) 1.467 19.096 ( 0.504 0.700 0.000) 0.862 19.163 ( -0.995 -0.485 0.000) 1.107 19.166 ( -0.184 -0.400 0.000) 0.440 19.178 ( 0.129 -0.670 0.000) 0.682 19.181 ( -0.459 0.077 0.000) 0.465 19.184 ( -0.215 -0.036 0.000) 0.218 19.201 ( 1.000 0.922 0.000) 1.360 19.293 ( -0.517 -0.557 0.000) 0.759 19.315 ( 0.592 0.562 0.000) 0.816 19.361 ( 0.127 0.138 0.000) 0.187 19.371 ( -0.460 -0.430 0.000) 0.630 19.377 ( -0.239 -0.262 0.000) 0.355 ======================= Grid point 7 (5/11) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 23.555 1.286 0.000) 23.590 1.189 ( 20.392 9.400 0.000) 22.455 1.578 ( -14.466 2.311 0.000) 14.649 1.589 ( -22.156 -5.962 0.000) 22.944 1.842 ( -4.019 -9.389 0.000) 10.213 1.914 ( -9.021 -4.813 0.000) 10.225 2.183 ( 9.570 -4.219 0.000) 10.459 2.284 ( 12.206 8.609 0.000) 14.936 2.292 ( 1.670 0.410 0.000) 1.720 2.328 ( -5.700 -7.381 0.000) 9.326 2.361 ( 7.891 -1.623 0.000) 8.056 2.522 ( 5.303 3.850 0.000) 6.553 2.552 ( -1.843 6.116 0.000) 6.387 2.590 ( -0.794 4.290 0.000) 4.363 2.616 ( 5.396 2.517 0.000) 5.954 2.636 ( 3.657 -7.127 0.000) 8.010 2.700 ( -0.568 -4.707 0.000) 4.742 2.707 ( -2.815 -2.949 0.000) 4.077 2.760 ( 4.497 -1.044 0.000) 4.617 2.776 ( -6.265 -2.732 0.000) 6.834 2.879 ( -6.712 2.967 0.000) 7.338 2.887 ( -3.176 3.032 0.000) 4.391 2.953 ( 5.900 2.208 0.000) 6.300 3.012 ( 2.058 3.090 0.000) 3.713 3.099 ( -1.153 -2.513 0.000) 2.765 3.103 ( -4.573 7.429 0.000) 8.723 3.180 ( -15.811 6.228 0.000) 16.994 3.230 ( 1.628 1.979 0.000) 2.563 3.324 ( -5.484 3.086 0.000) 6.293 3.388 ( -14.380 7.123 0.000) 16.047 3.577 ( 2.893 -9.155 0.000) 9.601 3.588 ( 3.344 -4.125 0.000) 5.310 3.636 ( 1.754 -2.264 0.000) 2.863 3.706 ( 7.049 -3.387 0.000) 7.820 3.710 ( -2.778 -6.776 0.000) 7.323 3.803 ( -0.478 -5.107 0.000) 5.129 3.826 ( -2.448 -5.086 0.000) 5.644 3.884 ( -6.793 -2.399 0.000) 7.204 3.902 ( -1.568 -4.038 0.000) 4.332 3.911 ( -1.761 -5.404 0.000) 5.684 4.153 ( 2.676 -12.427 0.000) 12.712 4.170 ( 1.203 -7.434 0.000) 7.531 4.172 ( 5.256 0.134 0.000) 5.258 4.223 ( 2.379 4.182 0.000) 4.811 4.237 ( -0.851 -0.208 0.000) 0.876 4.325 ( -2.948 -2.781 0.000) 4.053 4.494 ( -1.882 0.516 0.000) 1.952 4.508 ( -2.555 -0.125 0.000) 2.559 4.623 ( 0.011 2.268 0.000) 2.268 4.639 ( -3.646 6.542 0.000) 7.490 4.762 ( 5.016 0.608 0.000) 5.052 4.794 ( 4.146 3.126 0.000) 5.192 4.867 ( -2.647 -1.226 0.000) 2.917 4.876 ( -3.321 6.640 0.000) 7.424 5.012 ( 3.865 -2.267 0.000) 4.481 5.025 ( 1.427 -3.600 0.000) 3.872 5.132 ( 3.975 6.713 0.000) 7.801 5.170 ( 0.475 8.605 0.000) 8.618 5.276 ( 3.503 2.697 0.000) 4.421 5.295 ( 0.914 1.142 0.000) 1.463 5.318 ( 6.118 2.853 0.000) 6.751 5.475 ( -7.261 0.594 0.000) 7.286 5.718 ( 2.257 -2.392 0.000) 3.289 5.739 ( 0.394 -1.560 0.000) 1.609 6.008 ( -5.125 -15.510 0.000) 16.335 6.045 ( -8.488 -15.580 0.000) 17.742 6.391 ( 4.718 4.925 0.000) 6.820 6.464 ( -1.903 4.636 0.000) 5.011 6.493 ( -2.443 3.404 0.000) 4.189 6.505 ( -4.415 2.942 0.000) 5.305 6.662 ( 4.710 -1.735 0.000) 5.020 6.718 ( -0.513 -0.699 0.000) 0.867 6.724 ( -0.174 2.045 0.000) 2.053 6.779 ( -4.901 -2.113 0.000) 5.337 6.844 ( 0.335 -5.545 0.000) 5.556 6.868 ( -2.666 -8.844 0.000) 9.237 7.114 ( 0.461 -4.557 0.000) 4.580 7.123 ( -0.525 -2.412 0.000) 2.469 7.806 ( 9.500 10.700 0.000) 14.308 7.917 ( 1.930 6.357 0.000) 6.643 7.973 ( -2.732 10.590 0.000) 10.936 8.010 ( -2.873 2.747 0.000) 3.975 8.259 ( 2.377 4.944 0.000) 5.486 8.263 ( 2.661 0.745 0.000) 2.763 8.390 ( 8.617 6.248 0.000) 10.644 8.486 ( -1.042 7.288 0.000) 7.362 8.967 ( 16.611 -0.441 0.000) 16.617 9.262 ( -10.760 -5.418 0.000) 12.047 9.414 ( -1.793 0.759 0.000) 1.947 9.453 ( -5.075 2.965 0.000) 5.878 9.618 ( 2.735 1.229 0.000) 2.998 9.678 ( -2.471 1.914 0.000) 3.125 9.754 ( 3.349 -2.919 0.000) 4.442 9.824 ( -2.408 -3.783 0.000) 4.484 9.885 ( 3.842 0.011 0.000) 3.842 9.906 ( 2.791 1.120 0.000) 3.007 10.003 ( -4.512 -0.784 0.000) 4.580 10.007 ( -2.945 -3.979 0.000) 4.950 10.097 ( 5.685 -2.080 0.000) 6.053 10.126 ( 0.838 1.410 0.000) 1.641 10.161 ( -2.349 -0.108 0.000) 2.352 10.223 ( -4.468 -5.077 0.000) 6.763 10.379 ( 0.652 -2.294 0.000) 2.385 10.389 ( 4.017 6.580 0.000) 7.709 10.428 ( -2.472 -3.217 0.000) 4.057 10.490 ( -1.189 3.119 0.000) 3.338 10.547 ( 2.536 1.147 0.000) 2.783 10.553 ( 1.273 1.153 0.000) 1.717 10.595 ( -1.297 0.625 0.000) 1.440 10.598 ( -2.091 0.979 0.000) 2.309 10.702 ( 1.299 -0.311 0.000) 1.336 10.760 ( -2.235 -1.762 0.000) 2.846 11.003 ( -1.082 -1.511 0.000) 1.858 11.006 ( 1.373 -1.491 0.000) 2.027 11.077 ( 0.922 -0.116 0.000) 0.929 11.093 ( 2.349 2.869 0.000) 3.708 11.126 ( 4.001 -6.442 0.000) 7.584 11.260 ( -2.405 0.054 0.000) 2.405 11.282 ( 2.036 -0.307 0.000) 2.059 11.297 ( 0.782 -0.527 0.000) 0.943 11.351 ( 6.084 2.659 0.000) 6.640 11.557 ( -12.608 -8.077 0.000) 14.973 11.912 ( -2.928 -3.521 0.000) 4.580 11.920 ( -3.220 -1.874 0.000) 3.726 12.152 ( -5.290 3.728 0.000) 6.472 12.167 ( -6.973 1.702 0.000) 7.178 12.313 ( 1.163 -9.650 0.000) 9.720 12.349 ( -1.210 -10.575 0.000) 10.644 12.697 ( 2.694 -2.736 0.000) 3.839 12.744 ( -0.412 -1.567 0.000) 1.620 12.832 ( 6.181 1.009 0.000) 6.263 12.872 ( -0.980 0.262 0.000) 1.015 13.118 ( 0.590 11.488 0.000) 11.503 13.226 ( -3.033 11.742 0.000) 12.127 13.302 ( 6.250 -3.812 0.000) 7.321 13.409 ( 1.065 -7.698 0.000) 7.771 13.678 ( -1.525 0.621 0.000) 1.647 13.756 ( -9.901 1.828 0.000) 10.068 13.801 ( 0.521 5.206 0.000) 5.232 13.838 ( -1.333 -3.542 0.000) 3.784 14.142 ( 3.152 -1.559 0.000) 3.517 14.200 ( -1.729 -3.671 0.000) 4.058 14.563 ( -0.953 12.800 0.000) 12.835 14.566 ( -0.405 10.547 0.000) 10.555 14.627 ( 6.002 -7.699 0.000) 9.763 14.682 ( 3.023 -6.312 0.000) 6.999 14.907 ( 4.681 4.053 0.000) 6.192 14.994 ( 2.001 6.325 0.000) 6.634 15.050 ( 1.236 4.048 0.000) 4.233 15.102 ( -5.536 6.336 0.000) 8.414 15.322 ( 8.517 0.234 0.000) 8.520 15.431 ( -1.504 0.239 0.000) 1.523 15.459 ( 7.533 2.255 0.000) 7.864 15.568 ( -1.777 1.977 0.000) 2.659 15.793 ( 7.096 3.623 0.000) 7.967 15.924 ( -4.993 0.129 0.000) 4.995 16.112 ( -0.699 0.488 0.000) 0.852 16.120 ( -1.416 0.154 0.000) 1.424 16.190 ( 0.526 -2.043 0.000) 2.110 16.197 ( -0.256 -1.225 0.000) 1.251 16.247 ( 0.761 0.639 0.000) 0.994 16.253 ( 0.710 -0.889 0.000) 1.138 16.904 ( 0.965 0.319 0.000) 1.016 16.924 ( -0.609 0.356 0.000) 0.705 16.948 ( 1.140 1.631 0.000) 1.990 16.970 ( -0.650 2.063 0.000) 2.163 16.976 ( 3.737 0.115 0.000) 3.739 17.016 ( 0.869 -0.380 0.000) 0.949 17.273 ( -1.407 -0.730 0.000) 1.585 17.277 ( -1.888 -0.937 0.000) 2.108 17.348 ( -1.244 2.315 0.000) 2.628 17.350 ( -1.858 2.169 0.000) 2.856 17.537 ( 6.855 0.186 0.000) 6.857 17.602 ( 3.924 0.619 0.000) 3.972 17.723 ( -3.721 -4.833 0.000) 6.100 17.818 ( -8.707 -4.987 0.000) 10.034 17.976 ( 0.342 0.662 0.000) 0.745 18.028 ( -0.852 -5.968 0.000) 6.029 18.066 ( -3.059 -0.804 0.000) 3.163 18.098 ( -2.475 -6.655 0.000) 7.101 18.576 ( -1.106 -0.296 0.000) 1.145 18.577 ( -1.138 -0.293 0.000) 1.175 18.665 ( 0.623 0.212 0.000) 0.658 18.667 ( 0.631 -0.050 0.000) 0.633 18.682 ( 0.232 1.310 0.000) 1.330 18.684 ( 0.349 0.877 0.000) 0.944 18.993 ( 0.462 0.335 0.000) 0.571 19.003 ( -0.509 -0.111 0.000) 0.521 19.006 ( 0.161 -0.012 0.000) 0.162 19.020 ( -1.020 0.123 0.000) 1.028 19.055 ( 1.210 -1.259 0.000) 1.746 19.072 ( -0.263 -1.002 0.000) 1.036 19.113 ( 1.132 -0.508 0.000) 1.241 19.137 ( -1.228 -1.073 0.000) 1.631 19.165 ( 0.060 0.419 0.000) 0.423 19.170 ( -0.442 0.531 0.000) 0.691 19.181 ( 0.019 -0.155 0.000) 0.156 19.182 ( 0.068 -0.264 0.000) 0.272 19.230 ( 1.688 0.968 0.000) 1.946 19.267 ( -1.649 0.520 0.000) 1.730 19.335 ( 1.018 0.231 0.000) 1.044 19.355 ( -0.882 0.072 0.000) 0.885 19.366 ( 0.332 -0.065 0.000) 0.338 19.372 ( -0.235 -0.278 0.000) 0.364 ======================= Grid point 11 (6/11) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -1.146 20.538 0.000) 20.570 1.179 ( 11.230 21.984 0.000) 24.686 1.497 ( -6.812 -19.722 0.000) 20.865 1.686 ( 6.005 -22.253 0.000) 23.049 1.886 ( -9.051 1.427 0.000) 9.163 1.971 ( -9.119 -6.010 0.000) 10.922 2.143 ( 0.248 11.448 0.000) 11.451 2.259 ( 7.855 13.986 0.000) 16.041 2.309 ( -7.121 -4.451 0.000) 8.397 2.333 ( -2.469 2.584 0.000) 3.574 2.354 ( -1.239 0.348 0.000) 1.287 2.401 ( -2.088 -5.491 0.000) 5.875 2.530 ( 1.888 2.393 0.000) 3.048 2.567 ( 2.905 -1.772 0.000) 3.402 2.600 ( -2.493 4.308 0.000) 4.977 2.651 ( 3.021 1.817 0.000) 3.525 2.670 ( -2.038 -4.273 0.000) 4.734 2.739 ( -3.685 2.058 0.000) 4.220 2.771 ( -2.479 -2.822 0.000) 3.756 2.815 ( 0.943 1.640 0.000) 1.891 2.881 ( 4.936 1.106 0.000) 5.059 2.926 ( 1.534 11.172 0.000) 11.277 2.946 ( 8.315 1.051 0.000) 8.382 3.057 ( 4.337 -6.386 0.000) 7.720 3.112 ( 0.778 -5.292 0.000) 5.349 3.147 ( 9.580 -8.311 0.000) 12.683 3.202 ( -0.963 -4.202 0.000) 4.311 3.230 ( -3.616 -1.687 0.000) 3.990 3.333 ( 7.844 -2.882 0.000) 8.357 3.377 ( 8.190 -9.884 0.000) 12.836 3.575 ( -6.792 1.764 0.000) 7.018 3.581 ( -3.167 4.010 0.000) 5.109 3.638 ( -7.715 1.214 0.000) 7.810 3.672 ( -3.436 -2.689 0.000) 4.363 3.700 ( -8.066 -4.444 0.000) 9.209 3.810 ( -5.744 -7.007 0.000) 9.061 3.847 ( -2.528 -1.855 0.000) 3.135 3.849 ( -8.665 2.521 0.000) 9.024 3.930 ( -0.187 0.874 0.000) 0.894 3.937 ( -2.735 -0.069 0.000) 2.736 4.045 ( -14.780 -0.844 0.000) 14.804 4.056 ( -5.185 -1.471 0.000) 5.390 4.186 ( 2.269 4.831 0.000) 5.337 4.271 ( -0.984 0.037 0.000) 0.985 4.286 ( 0.030 -2.056 0.000) 2.056 4.287 ( -1.801 1.256 0.000) 2.196 4.522 ( 0.239 -1.507 0.000) 1.526 4.535 ( -1.693 -1.491 0.000) 2.256 4.661 ( 7.615 -1.336 0.000) 7.732 4.677 ( 7.351 -0.719 0.000) 7.386 4.739 ( -2.883 4.862 0.000) 5.653 4.789 ( 1.994 2.763 0.000) 3.407 4.824 ( 2.758 1.803 0.000) 3.295 4.889 ( -0.336 -5.613 0.000) 5.623 4.989 ( -3.917 3.737 0.000) 5.414 5.032 ( 3.392 -0.135 0.000) 3.395 5.172 ( 7.228 2.899 0.000) 7.787 5.211 ( 8.378 -0.185 0.000) 8.381 5.257 ( -0.812 10.242 0.000) 10.274 5.271 ( 2.143 3.580 0.000) 4.173 5.314 ( 2.497 0.371 0.000) 2.524 5.458 ( -0.080 -8.319 0.000) 8.319 5.719 ( -2.867 1.541 0.000) 3.255 5.730 ( -1.609 0.367 0.000) 1.651 6.027 ( -15.734 -4.321 0.000) 16.317 6.067 ( -16.281 -7.906 0.000) 18.100 6.354 ( 5.445 2.142 0.000) 5.851 6.393 ( 4.601 -3.011 0.000) 5.499 6.526 ( 2.553 -2.981 0.000) 3.925 6.529 ( 3.640 -1.125 0.000) 3.810 6.688 ( 0.176 5.354 0.000) 5.357 6.703 ( 0.577 -0.394 0.000) 0.699 6.712 ( -0.185 -0.687 0.000) 0.711 6.786 ( -1.728 -3.569 0.000) 3.965 6.891 ( -6.294 1.237 0.000) 6.414 6.933 ( -9.418 -2.672 0.000) 9.790 7.051 ( -2.564 0.332 0.000) 2.586 7.091 ( -3.467 -2.785 0.000) 4.447 7.744 ( 9.924 6.769 0.000) 12.013 7.838 ( 7.887 -2.085 0.000) 8.158 8.063 ( 5.667 0.706 0.000) 5.711 8.082 ( 4.791 -1.239 0.000) 4.948 8.257 ( 7.454 7.134 0.000) 10.318 8.310 ( 2.489 6.156 0.000) 6.640 8.384 ( 3.215 4.154 0.000) 5.253 8.421 ( 8.439 -2.707 0.000) 8.863 8.978 ( -0.071 16.872 0.000) 16.872 9.273 ( -5.289 -10.099 0.000) 11.400 9.413 ( 0.460 -2.197 0.000) 2.244 9.444 ( 2.934 -5.456 0.000) 6.195 9.616 ( 1.100 2.458 0.000) 2.693 9.667 ( 1.150 -1.553 0.000) 1.933 9.800 ( -0.195 0.706 0.000) 0.732 9.810 ( -3.375 3.092 0.000) 4.577 9.898 ( 0.307 0.252 0.000) 0.397 9.908 ( -0.511 1.874 0.000) 1.942 9.918 ( -3.987 -1.565 0.000) 4.283 10.032 ( -1.915 1.945 0.000) 2.729 10.045 ( -1.370 -5.508 0.000) 5.676 10.098 ( -1.256 -3.522 0.000) 3.739 10.236 ( -1.546 2.411 0.000) 2.864 10.261 ( -1.972 1.263 0.000) 2.342 10.376 ( 2.637 1.471 0.000) 3.020 10.395 ( 3.030 -0.483 0.000) 3.068 10.419 ( -0.549 -1.171 0.000) 1.294 10.449 ( -3.025 -2.917 0.000) 4.203 10.551 ( 1.940 4.306 0.000) 4.723 10.566 ( 2.830 3.548 0.000) 4.539 10.615 ( 2.208 -2.072 0.000) 3.028 10.634 ( 1.124 0.341 0.000) 1.175 10.697 ( -0.066 -1.992 0.000) 1.993 10.739 ( -2.904 -1.940 0.000) 3.492 10.996 ( -1.768 -1.790 0.000) 2.515 11.007 ( -1.885 -2.901 0.000) 3.460 11.048 ( -0.837 7.770 0.000) 7.815 11.077 ( -0.057 1.124 0.000) 1.125 11.214 ( -3.951 4.788 0.000) 6.208 11.255 ( 0.308 2.130 0.000) 2.152 11.259 ( 0.916 0.103 0.000) 0.921 11.302 ( -0.375 0.284 0.000) 0.470 11.319 ( 2.392 2.593 0.000) 3.528 11.545 ( -9.178 -15.901 0.000) 18.360 11.880 ( -1.776 -1.930 0.000) 2.622 11.916 ( -3.501 -4.280 0.000) 5.530 12.101 ( -0.367 -0.891 0.000) 0.963 12.170 ( -0.966 -6.523 0.000) 6.595 12.522 ( -6.110 2.717 0.000) 6.687 12.527 ( -8.825 4.679 0.000) 9.989 12.607 ( 3.039 4.757 0.000) 5.645 12.710 ( -2.607 -1.097 0.000) 2.828 12.712 ( 2.870 -2.680 0.000) 3.927 12.798 ( -7.060 -8.280 0.000) 10.882 13.016 ( 8.496 3.970 0.000) 9.378 13.140 ( 7.461 -6.631 0.000) 9.982 13.371 ( -1.095 9.065 0.000) 9.131 13.512 ( -3.494 -2.362 0.000) 4.218 13.652 ( 1.010 0.644 0.000) 1.198 13.732 ( 0.128 -7.103 0.000) 7.104 13.855 ( 5.719 6.156 0.000) 8.402 13.978 ( 4.433 -1.115 0.000) 4.571 14.169 ( -1.070 3.712 0.000) 3.863 14.307 ( 5.301 -6.504 0.000) 8.391 14.396 ( -15.702 10.157 0.000) 18.701 14.475 ( 7.534 0.629 0.000) 7.560 14.555 ( 10.165 -4.095 0.000) 10.958 14.618 ( -7.427 -8.291 0.000) 11.131 14.969 ( 5.533 3.137 0.000) 6.360 14.971 ( 2.896 3.320 0.000) 4.406 15.190 ( 14.759 7.714 0.000) 16.653 15.194 ( 5.375 9.422 0.000) 10.847 15.362 ( 4.313 -1.879 0.000) 4.704 15.374 ( -3.059 1.078 0.000) 3.243 15.405 ( -2.322 5.318 0.000) 5.802 15.532 ( -0.644 -4.367 0.000) 4.414 15.796 ( 3.818 7.342 0.000) 8.275 15.927 ( 0.301 -4.776 0.000) 4.786 16.111 ( 0.481 -0.918 0.000) 1.036 16.122 ( 0.284 -1.706 0.000) 1.730 16.172 ( -2.129 -0.333 0.000) 2.155 16.176 ( -2.306 -0.547 0.000) 2.370 16.250 ( 0.271 1.688 0.000) 1.709 16.268 ( -0.340 0.301 0.000) 0.454 16.911 ( 0.197 1.264 0.000) 1.280 16.927 ( 1.573 1.109 0.000) 1.925 16.935 ( -0.131 -0.841 0.000) 0.852 16.945 ( 1.132 -0.158 0.000) 1.143 16.991 ( 1.044 2.543 0.000) 2.749 17.021 ( -0.072 0.852 0.000) 0.855 17.290 ( -1.244 -0.736 0.000) 1.445 17.294 ( -1.510 -1.206 0.000) 1.932 17.348 ( 3.828 -0.812 0.000) 3.913 17.352 ( 3.662 -1.266 0.000) 3.874 17.529 ( -0.415 6.317 0.000) 6.330 17.592 ( -0.172 2.288 0.000) 2.295 17.804 ( 0.725 -2.008 0.000) 2.135 17.832 ( -8.046 0.538 0.000) 8.064 17.891 ( -1.115 -8.006 0.000) 8.083 17.948 ( -7.923 -7.549 0.000) 10.943 18.094 ( -2.391 1.775 0.000) 2.978 18.142 ( -3.550 -2.136 0.000) 4.143 18.610 ( 0.064 -0.377 0.000) 0.382 18.613 ( 1.545 -0.810 0.000) 1.745 18.617 ( -1.504 -0.004 0.000) 1.504 18.620 ( -0.042 -0.471 0.000) 0.473 18.691 ( 0.780 0.687 0.000) 1.040 18.696 ( 0.725 0.314 0.000) 0.790 18.999 ( -0.050 0.433 0.000) 0.436 19.006 ( 1.132 0.050 0.000) 1.133 19.016 ( -0.254 -0.268 0.000) 0.370 19.023 ( 0.064 -0.129 0.000) 0.144 19.052 ( -0.551 0.116 0.000) 0.563 19.055 ( -1.805 0.177 0.000) 1.813 19.117 ( -0.677 1.257 0.000) 1.428 19.145 ( -1.310 -1.227 0.000) 1.795 19.161 ( 0.464 0.036 0.000) 0.465 19.166 ( 0.548 -0.385 0.000) 0.670 19.183 ( -0.126 0.120 0.000) 0.174 19.185 ( -0.131 0.017 0.000) 0.132 19.227 ( 0.908 1.557 0.000) 1.802 19.264 ( 0.458 -1.807 0.000) 1.864 19.336 ( 0.291 1.084 0.000) 1.123 19.356 ( 0.138 -0.841 0.000) 0.852 19.366 ( -0.080 0.306 0.000) 0.316 19.372 ( -0.318 -0.238 0.000) 0.397 ======================= Grid point 12 (7/11) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 9.352 5.610 0.000) 10.906 1.339 ( -7.803 -13.150 0.000) 15.291 1.469 ( 13.790 15.910 0.000) 21.054 1.655 ( -9.853 2.497 0.000) 10.165 1.717 ( -8.397 -3.066 0.000) 8.939 1.849 ( 1.693 -9.406 0.000) 9.557 1.905 ( -6.505 -3.747 0.000) 7.507 2.116 ( -11.563 -12.823 0.000) 17.266 2.319 ( 0.309 0.629 0.000) 0.701 2.325 ( -0.693 2.828 0.000) 2.912 2.404 ( 2.449 -8.494 0.000) 8.841 2.442 ( -0.303 -7.643 0.000) 7.649 2.577 ( 1.617 1.480 0.000) 2.192 2.606 ( -0.812 -1.355 0.000) 1.580 2.650 ( -0.916 1.054 0.000) 1.397 2.660 ( -0.990 0.031 0.000) 0.990 2.704 ( 0.502 3.370 0.000) 3.407 2.728 ( -1.570 -0.714 0.000) 1.725 2.809 ( 19.789 12.547 0.000) 23.431 2.830 ( 3.301 9.761 0.000) 10.304 2.971 ( -0.696 3.878 0.000) 3.940 3.002 ( 5.544 5.628 0.000) 7.900 3.050 ( -0.788 10.811 0.000) 10.839 3.109 ( -2.139 -1.021 0.000) 2.371 3.113 ( 2.420 3.870 0.000) 4.564 3.209 ( 7.939 3.399 0.000) 8.636 3.245 ( 3.656 -1.120 0.000) 3.824 3.301 ( 1.381 -2.566 0.000) 2.914 3.344 ( -12.471 4.126 0.000) 13.136 3.475 ( -9.123 -2.825 0.000) 9.550 3.476 ( 5.595 0.540 0.000) 5.621 3.529 ( 2.149 -1.891 0.000) 2.862 3.572 ( -3.274 -6.032 0.000) 6.863 3.575 ( 0.919 -7.648 0.000) 7.703 3.606 ( -1.891 -1.857 0.000) 2.650 3.680 ( 0.135 1.209 0.000) 1.216 3.717 ( -9.439 -7.958 0.000) 12.346 3.759 ( 0.944 -5.829 0.000) 5.905 3.799 ( -4.725 -7.988 0.000) 9.281 3.855 ( -4.706 -0.891 0.000) 4.789 3.885 ( -4.313 -1.374 0.000) 4.527 3.913 ( -7.034 -11.584 0.000) 13.553 4.224 ( 2.466 2.933 0.000) 3.832 4.261 ( -0.930 1.214 0.000) 1.529 4.276 ( 0.217 0.717 0.000) 0.749 4.284 ( 0.147 -1.901 0.000) 1.906 4.503 ( -0.858 0.095 0.000) 0.863 4.503 ( -0.774 -0.114 0.000) 0.783 4.709 ( 1.298 5.491 0.000) 5.643 4.744 ( -0.509 3.769 0.000) 3.803 4.795 ( 1.568 0.288 0.000) 1.594 4.820 ( -0.689 -3.071 0.000) 3.148 4.928 ( 6.281 0.210 0.000) 6.284 4.950 ( 5.468 -1.011 0.000) 5.561 4.977 ( 3.112 8.266 0.000) 8.832 5.103 ( -2.445 5.120 0.000) 5.674 5.156 ( 0.990 -1.312 0.000) 1.644 5.248 ( -3.056 -2.029 0.000) 3.668 5.347 ( 2.380 2.975 0.000) 3.810 5.351 ( 2.835 3.188 0.000) 4.266 5.381 ( 4.526 2.827 0.000) 5.337 5.442 ( -1.387 -2.873 0.000) 3.191 5.681 ( -0.672 -2.247 0.000) 2.346 5.691 ( -2.436 -4.398 0.000) 5.027 5.768 ( -6.241 -3.762 0.000) 7.287 5.783 ( -8.392 -6.254 0.000) 10.466 6.463 ( 4.728 0.590 0.000) 4.765 6.482 ( 3.849 -1.994 0.000) 4.335 6.543 ( -0.580 1.972 0.000) 2.056 6.552 ( -1.841 1.756 0.000) 2.544 6.639 ( -4.578 -0.450 0.000) 4.600 6.643 ( -5.214 -2.607 0.000) 5.829 6.726 ( 1.595 -1.453 0.000) 2.158 6.752 ( -0.756 -2.309 0.000) 2.430 6.780 ( -1.455 0.871 0.000) 1.696 6.789 ( -1.635 0.025 0.000) 1.636 7.058 ( 0.972 -0.896 0.000) 1.322 7.071 ( -0.326 -1.925 0.000) 1.953 7.975 ( 9.732 4.271 0.000) 10.628 7.995 ( 5.682 1.855 0.000) 5.977 8.075 ( -2.014 2.846 0.000) 3.487 8.107 ( -2.309 0.562 0.000) 2.377 8.372 ( 2.430 6.248 0.000) 6.704 8.383 ( 1.840 4.887 0.000) 5.222 8.508 ( 6.679 4.197 0.000) 7.888 8.563 ( 2.384 -0.392 0.000) 2.417 9.010 ( 3.748 4.531 0.000) 5.880 9.131 ( -7.137 -6.469 0.000) 9.633 9.437 ( 2.270 1.872 0.000) 2.942 9.482 ( -0.436 -1.111 0.000) 1.193 9.671 ( 3.854 3.502 0.000) 5.207 9.722 ( 2.906 -0.361 0.000) 2.928 9.753 ( -2.714 3.880 0.000) 4.735 9.774 ( -2.257 -0.748 0.000) 2.378 9.843 ( -0.350 -1.829 0.000) 1.862 9.881 ( -0.077 -2.322 0.000) 2.323 9.905 ( -0.308 -3.202 0.000) 3.217 9.957 ( -6.141 -5.678 0.000) 8.364 10.077 ( 4.053 0.401 0.000) 4.072 10.092 ( 1.365 -1.034 0.000) 1.713 10.194 ( -3.350 1.396 0.000) 3.629 10.197 ( -2.546 0.532 0.000) 2.601 10.341 ( -0.955 -0.453 0.000) 1.057 10.366 ( -2.984 -2.492 0.000) 3.887 10.488 ( 3.629 2.203 0.000) 4.245 10.514 ( 3.091 -0.405 0.000) 3.118 10.591 ( 0.555 3.254 0.000) 3.301 10.602 ( 1.770 3.140 0.000) 3.605 10.630 ( 0.243 3.373 0.000) 3.382 10.657 ( 0.506 -0.326 0.000) 0.602 10.683 ( -1.676 0.314 0.000) 1.705 10.694 ( -1.070 -3.962 0.000) 4.104 10.944 ( -2.177 -2.922 0.000) 3.644 10.947 ( -2.547 -3.462 0.000) 4.298 11.061 ( 2.025 0.924 0.000) 2.226 11.074 ( -0.029 0.024 0.000) 0.037 11.148 ( -0.226 2.800 0.000) 2.809 11.239 ( -5.507 -3.493 0.000) 6.521 11.283 ( 1.182 0.358 0.000) 1.235 11.288 ( 0.414 -0.213 0.000) 0.466 11.366 ( 1.550 -0.506 0.000) 1.630 11.397 ( -3.019 -5.132 0.000) 5.954 11.860 ( 0.580 -0.612 0.000) 0.843 11.868 ( -0.209 -1.283 0.000) 1.300 12.103 ( 0.254 -3.648 0.000) 3.657 12.125 ( -2.387 -5.028 0.000) 5.566 12.307 ( -7.340 4.296 0.000) 8.505 12.314 ( -8.528 4.044 0.000) 9.439 12.643 ( 0.961 -1.730 0.000) 1.979 12.672 ( -1.884 -4.131 0.000) 4.541 12.849 ( 8.146 0.833 0.000) 8.189 12.873 ( 4.942 -0.952 0.000) 5.033 13.233 ( 9.985 -0.086 0.000) 9.985 13.278 ( 4.220 -3.303 0.000) 5.359 13.319 ( -0.458 6.022 0.000) 6.039 13.388 ( -6.687 1.228 0.000) 6.799 13.681 ( 1.403 0.654 0.000) 1.548 13.723 ( -1.668 -3.346 0.000) 3.739 13.868 ( -4.393 5.205 0.000) 6.811 13.921 ( -8.769 2.929 0.000) 9.245 14.128 ( -0.759 -1.910 0.000) 2.055 14.136 ( -3.441 -0.342 0.000) 3.458 14.491 ( 7.162 -2.459 0.000) 7.573 14.540 ( 2.079 -5.898 0.000) 6.254 14.700 ( 5.590 2.050 0.000) 5.954 14.716 ( 3.781 1.585 0.000) 4.100 15.050 ( 5.157 5.095 0.000) 7.249 15.084 ( 4.698 1.111 0.000) 4.828 15.192 ( -2.633 8.744 0.000) 9.132 15.230 ( -7.970 6.712 0.000) 10.420 15.353 ( 1.521 -0.252 0.000) 1.542 15.398 ( -2.361 -3.633 0.000) 4.333 15.532 ( 9.535 4.403 0.000) 10.502 15.592 ( 3.639 -0.563 0.000) 3.682 15.871 ( 2.950 3.361 0.000) 4.472 15.918 ( -1.386 -0.986 0.000) 1.700 16.122 ( 0.099 -0.119 0.000) 0.155 16.122 ( -0.259 0.293 0.000) 0.391 16.141 ( -0.350 -1.541 0.000) 1.580 16.145 ( -0.310 -2.314 0.000) 2.335 16.262 ( 0.703 0.912 0.000) 1.151 16.266 ( 0.142 0.636 0.000) 0.651 16.917 ( 0.489 0.769 0.000) 0.911 16.928 ( -0.424 -0.129 0.000) 0.443 16.983 ( 2.763 0.525 0.000) 2.812 16.986 ( 1.709 0.904 0.000) 1.933 17.014 ( 1.078 0.759 0.000) 1.318 17.016 ( -0.165 1.511 0.000) 1.520 17.251 ( -1.530 -0.862 0.000) 1.756 17.251 ( -1.558 -0.945 0.000) 1.822 17.400 ( -0.380 1.634 0.000) 1.677 17.402 ( -0.329 1.724 0.000) 1.755 17.551 ( 3.187 1.488 0.000) 3.517 17.605 ( 0.888 -2.579 0.000) 2.727 17.663 ( -4.362 2.292 0.000) 4.927 17.729 ( -7.112 -2.454 0.000) 7.524 17.859 ( 0.475 -7.046 0.000) 7.062 17.874 ( -0.820 -7.450 0.000) 7.495 18.042 ( -1.603 0.678 0.000) 1.741 18.059 ( -3.203 -0.627 0.000) 3.264 18.573 ( -1.102 -0.026 0.000) 1.103 18.574 ( -1.157 -0.072 0.000) 1.159 18.664 ( 1.583 -0.080 0.000) 1.585 18.664 ( 1.507 -0.089 0.000) 1.510 18.704 ( 0.473 0.717 0.000) 0.859 18.706 ( 0.268 0.636 0.000) 0.690 19.003 ( -0.131 0.484 0.000) 0.501 19.003 ( -0.701 0.087 0.000) 0.706 19.006 ( -0.107 0.044 0.000) 0.115 19.018 ( -0.144 -0.628 0.000) 0.644 19.034 ( -0.148 -0.155 0.000) 0.214 19.047 ( -0.836 -1.107 0.000) 1.387 19.105 ( -0.034 -0.059 0.000) 0.068 19.114 ( -0.996 -0.875 0.000) 1.326 19.174 ( 0.505 0.320 0.000) 0.598 19.178 ( 0.264 -0.027 0.000) 0.265 19.181 ( 0.013 0.311 0.000) 0.311 19.182 ( -0.054 0.181 0.000) 0.189 19.248 ( 0.968 0.729 0.000) 1.212 19.264 ( -0.492 -0.712 0.000) 0.865 19.347 ( 0.611 0.730 0.000) 0.952 19.357 ( -0.234 -0.060 0.000) 0.242 19.365 ( 0.001 -0.044 0.000) 0.044 19.366 ( -0.136 -0.248 0.000) 0.282 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 11.348 11.348 11.348) 19.656 0.828 ( 11.348 11.348 11.348) 19.656 1.810 ( 19.360 19.360 19.360) 33.532 1.853 ( -5.287 -5.287 -5.287) 9.156 1.853 ( -5.287 -5.287 -5.287) 9.156 1.999 ( -5.203 -5.203 -5.203) 9.011 2.092 ( -4.973 -4.973 -4.973) 8.614 2.092 ( -4.973 -4.973 -4.973) 8.614 2.154 ( -0.969 -0.969 -0.969) 1.679 2.271 ( 0.151 0.151 0.151) 0.262 2.450 ( 0.777 0.777 0.777) 1.345 2.450 ( 0.777 0.777 0.777) 1.345 2.561 ( -0.296 -0.296 -0.296) 0.512 2.561 ( -0.296 -0.296 -0.296) 0.512 2.590 ( 3.316 3.316 3.316) 5.744 2.671 ( -1.647 -1.647 -1.647) 2.853 2.671 ( -1.647 -1.647 -1.647) 2.853 2.716 ( -3.208 -3.208 -3.208) 5.557 2.716 ( -3.208 -3.208 -3.208) 5.557 2.789 ( 3.244 3.244 3.244) 5.619 2.884 ( 3.689 3.689 3.689) 6.390 2.943 ( -1.769 -1.769 -1.769) 3.065 2.943 ( -1.769 -1.769 -1.769) 3.065 3.129 ( -1.076 -1.076 -1.076) 1.864 3.129 ( -1.076 -1.076 -1.076) 1.864 3.228 ( 1.128 1.128 1.128) 1.954 3.323 ( -3.158 -3.158 -3.158) 5.470 3.323 ( -3.158 -3.158 -3.158) 5.470 3.394 ( -2.680 -2.680 -2.680) 4.642 3.538 ( -0.984 -0.984 -0.984) 1.705 3.538 ( -0.984 -0.984 -0.984) 1.705 3.638 ( -3.791 -3.791 -3.791) 6.566 3.668 ( 1.239 1.239 1.239) 2.145 3.668 ( 1.239 1.239 1.239) 2.145 3.732 ( -0.883 -0.883 -0.883) 1.529 3.732 ( -0.883 -0.883 -0.883) 1.529 3.758 ( -3.406 -3.406 -3.406) 5.900 3.898 ( -0.912 -0.912 -0.912) 1.580 3.970 ( -1.201 -1.201 -1.201) 2.081 3.970 ( -1.201 -1.201 -1.201) 2.081 4.028 ( -3.142 -3.142 -3.142) 5.443 4.057 ( -1.660 -1.660 -1.660) 2.875 4.057 ( -1.660 -1.660 -1.660) 2.875 4.233 ( -4.119 -4.119 -4.119) 7.134 4.233 ( -4.119 -4.119 -4.119) 7.134 4.328 ( -3.358 -3.358 -3.358) 5.816 4.536 ( -0.822 -0.822 -0.822) 1.424 4.584 ( 0.704 0.704 0.704) 1.219 4.584 ( 0.704 0.704 0.704) 1.219 4.646 ( 1.881 1.881 1.881) 3.257 4.786 ( 0.165 0.165 0.165) 0.286 4.786 ( 0.165 0.165 0.165) 0.286 4.817 ( -0.056 -0.056 -0.056) 0.097 4.984 ( 3.530 3.530 3.530) 6.113 4.984 ( 3.530 3.530 3.530) 6.113 5.043 ( 2.121 2.121 2.121) 3.674 5.097 ( 2.096 2.096 2.096) 3.630 5.097 ( 2.096 2.096 2.096) 3.630 5.168 ( 0.837 0.837 0.837) 1.451 5.295 ( 4.810 4.810 4.810) 8.332 5.295 ( 4.810 4.810 4.810) 8.332 5.553 ( -3.480 -3.480 -3.480) 6.027 5.701 ( 0.903 0.903 0.903) 1.564 5.701 ( 0.903 0.903 0.903) 1.564 6.096 ( -9.095 -9.095 -9.095) 15.754 6.248 ( -11.496 -11.496 -11.496) 19.912 6.248 ( -11.496 -11.496 -11.496) 19.912 6.313 ( 4.792 4.792 4.792) 8.300 6.558 ( 1.481 1.481 1.481) 2.564 6.558 ( 1.481 1.481 1.481) 2.564 6.577 ( -2.370 -2.370 -2.370) 4.105 6.761 ( 2.658 2.658 2.658) 4.605 6.793 ( -2.008 -2.008 -2.008) 3.477 6.811 ( -3.006 -3.006 -3.006) 5.207 6.811 ( -3.006 -3.006 -3.006) 5.207 7.086 ( -1.388 -1.388 -1.388) 2.404 7.086 ( -1.388 -1.388 -1.388) 2.404 7.093 ( -0.035 -0.035 -0.035) 0.060 7.592 ( 7.419 7.419 7.419) 12.850 8.021 ( 4.546 4.546 4.546) 7.874 8.021 ( 4.546 4.546 4.546) 7.874 8.156 ( 2.805 2.805 2.805) 4.859 8.156 ( 2.805 2.805 2.805) 4.859 8.188 ( 6.617 6.617 6.617) 11.461 8.250 ( 6.299 6.299 6.299) 10.910 8.617 ( 5.854 5.854 5.854) 10.139 8.617 ( 5.854 5.854 5.854) 10.139 9.396 ( -4.406 -4.406 -4.406) 7.632 9.517 ( -0.512 -0.512 -0.512) 0.887 9.517 ( -0.512 -0.512 -0.512) 0.887 9.618 ( 0.086 0.086 0.086) 0.149 9.618 ( 0.086 0.086 0.086) 0.149 9.729 ( -0.994 -0.994 -0.994) 1.722 9.729 ( -0.994 -0.994 -0.994) 1.722 9.905 ( -0.924 -0.924 -0.924) 1.601 9.966 ( -2.498 -2.498 -2.498) 4.326 9.966 ( -2.498 -2.498 -2.498) 4.326 9.988 ( 2.263 2.263 2.263) 3.919 10.125 ( 0.052 0.052 0.052) 0.090 10.125 ( 0.052 0.052 0.052) 0.090 10.148 ( -0.166 -0.166 -0.166) 0.288 10.292 ( -1.058 -1.058 -1.058) 1.833 10.357 ( -3.525 -3.525 -3.525) 6.105 10.359 ( 0.951 0.951 0.951) 1.648 10.359 ( 0.951 0.951 0.951) 1.648 10.484 ( -0.238 -0.238 -0.238) 0.412 10.484 ( -0.238 -0.238 -0.238) 0.412 10.609 ( 0.839 0.839 0.839) 1.454 10.609 ( 0.839 0.839 0.839) 1.454 10.691 ( 0.775 0.775 0.775) 1.342 10.722 ( -0.951 -0.951 -0.951) 1.647 10.722 ( -0.951 -0.951 -0.951) 1.647 10.879 ( 5.257 5.257 5.257) 9.106 11.046 ( -0.638 -0.638 -0.638) 1.105 11.046 ( -0.638 -0.638 -0.638) 1.105 11.132 ( -2.766 -2.766 -2.766) 4.792 11.132 ( -2.766 -2.766 -2.766) 4.792 11.211 ( 1.944 1.944 1.944) 3.367 11.281 ( 1.091 1.091 1.091) 1.890 11.282 ( 1.563 1.563 1.563) 2.708 11.282 ( 1.563 1.563 1.563) 2.708 11.710 ( -10.008 -10.008 -10.008) 17.335 11.943 ( -4.918 -4.918 -4.918) 8.518 11.943 ( -4.918 -4.918 -4.918) 8.518 12.249 ( -6.002 -6.002 -6.002) 10.395 12.333 ( 0.050 0.050 0.050) 0.087 12.333 ( 0.050 0.050 0.050) 0.087 12.341 ( -5.652 -5.652 -5.652) 9.789 12.618 ( 0.941 0.941 0.941) 1.630 12.618 ( 0.941 0.941 0.941) 1.630 12.931 ( 1.153 1.153 1.153) 1.998 12.931 ( 1.153 1.153 1.153) 1.998 12.955 ( -4.079 -4.079 -4.079) 7.065 13.073 ( 0.758 0.758 0.758) 1.313 13.385 ( 1.327 1.327 1.327) 2.299 13.385 ( 1.327 1.327 1.327) 2.299 13.804 ( 3.564 3.564 3.564) 6.174 13.804 ( 3.564 3.564 3.564) 6.174 13.812 ( 1.085 1.085 1.085) 1.880 14.021 ( -1.836 -1.836 -1.836) 3.180 14.169 ( 0.227 0.227 0.227) 0.394 14.169 ( 0.227 0.227 0.227) 0.394 14.552 ( 0.129 0.129 0.129) 0.223 14.554 ( 2.178 2.178 2.178) 3.773 14.554 ( 2.178 2.178 2.178) 3.773 14.617 ( 2.840 2.840 2.840) 4.918 14.894 ( -1.315 -1.315 -1.315) 2.278 14.894 ( -1.315 -1.315 -1.315) 2.278 15.068 ( 9.538 9.538 9.538) 16.521 15.068 ( 9.538 9.538 9.538) 16.521 15.306 ( -1.712 -1.712 -1.712) 2.965 15.388 ( 3.121 3.121 3.121) 5.406 15.388 ( 3.121 3.121 3.121) 5.406 15.597 ( 1.069 1.069 1.069) 1.851 15.666 ( 2.281 2.281 2.281) 3.950 16.008 ( 0.587 0.587 0.587) 1.016 16.138 ( -0.709 -0.709 -0.709) 1.228 16.138 ( -0.709 -0.709 -0.709) 1.228 16.185 ( -0.660 -0.660 -0.660) 1.143 16.215 ( -0.335 -0.335 -0.335) 0.579 16.217 ( -0.344 -0.344 -0.344) 0.595 16.217 ( -0.344 -0.344 -0.344) 0.595 16.907 ( 0.795 0.795 0.795) 1.376 16.907 ( 0.795 0.795 0.795) 1.376 16.922 ( 1.175 1.175 1.175) 2.035 16.968 ( 0.449 0.449 0.449) 0.778 16.968 ( 0.449 0.449 0.449) 0.778 16.980 ( 0.132 0.132 0.132) 0.228 17.337 ( -0.875 -0.875 -0.875) 1.516 17.337 ( -0.875 -0.875 -0.875) 1.516 17.379 ( 0.459 0.459 0.459) 0.796 17.379 ( 0.459 0.459 0.459) 0.796 17.404 ( 2.895 2.895 2.895) 5.014 17.500 ( 2.199 2.199 2.199) 3.809 17.857 ( -3.579 -3.579 -3.579) 6.198 17.857 ( -3.579 -3.579 -3.579) 6.198 17.981 ( -0.993 -0.993 -0.993) 1.720 18.065 ( -5.003 -5.003 -5.003) 8.666 18.065 ( -5.003 -5.003 -5.003) 8.666 18.123 ( -2.968 -2.968 -2.968) 5.141 18.617 ( -0.474 -0.474 -0.474) 0.820 18.617 ( -0.474 -0.474 -0.474) 0.820 18.636 ( -0.281 -0.281 -0.281) 0.486 18.636 ( -0.281 -0.281 -0.281) 0.486 18.677 ( 0.806 0.806 0.806) 1.395 18.692 ( 0.966 0.966 0.966) 1.674 18.999 ( 0.023 0.023 0.023) 0.041 18.999 ( 0.023 0.023 0.023) 0.041 19.006 ( 0.106 0.106 0.106) 0.183 19.036 ( -0.303 -0.303 -0.303) 0.525 19.036 ( -0.303 -0.303 -0.303) 0.525 19.051 ( -0.148 -0.148 -0.148) 0.256 19.102 ( 0.442 0.442 0.442) 0.765 19.160 ( -0.526 -0.526 -0.526) 0.912 19.160 ( -0.526 -0.526 -0.526) 0.912 19.166 ( -0.596 -0.596 -0.596) 1.033 19.180 ( -0.151 -0.151 -0.151) 0.261 19.180 ( -0.151 -0.151 -0.151) 0.261 19.219 ( 1.384 1.384 1.384) 2.396 19.306 ( 0.152 0.152 0.152) 0.263 19.306 ( 0.152 0.152 0.152) 0.263 19.362 ( 0.175 0.175 0.175) 0.303 19.372 ( -0.187 -0.187 -0.187) 0.324 19.372 ( -0.187 -0.187 -0.187) 0.324 ======================= Grid point 32 (9/11) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 16.332 3.802 -0.863) 16.791 1.190 ( 18.464 1.432 5.209) 19.238 1.526 ( -16.650 2.811 -6.291) 18.020 1.631 ( -19.559 -7.474 2.878) 21.135 1.797 ( -2.243 -6.702 -6.411) 9.542 1.945 ( -5.650 -8.175 1.130) 10.001 2.049 ( -0.455 1.172 -11.562) 11.630 2.181 ( 4.126 -8.757 -2.243) 9.937 2.255 ( 2.503 -0.370 1.277) 2.834 2.344 ( -0.897 6.493 -2.789) 7.124 2.443 ( 0.764 -1.393 -0.826) 1.791 2.513 ( 4.903 4.723 2.417) 7.224 2.532 ( -0.288 -2.698 -1.273) 2.997 2.583 ( 1.454 -0.627 -0.128) 1.588 2.595 ( -0.758 -0.455 -2.904) 3.036 2.624 ( 2.622 0.804 -1.295) 3.033 2.663 ( 0.679 2.066 -1.830) 2.842 2.682 ( 5.705 3.365 6.003) 8.939 2.780 ( 3.729 -1.177 6.541) 7.621 2.838 ( -1.239 1.803 -1.493) 2.648 2.904 ( -1.246 1.904 -0.894) 2.445 2.927 ( 5.992 -1.700 4.091) 7.451 3.023 ( 8.653 5.257 2.900) 10.532 3.054 ( -5.916 1.112 9.629) 11.356 3.136 ( -8.912 2.157 0.683) 9.195 3.186 ( 1.059 1.471 1.964) 2.673 3.224 ( -2.518 2.623 6.645) 7.575 3.283 ( -1.063 4.393 -4.741) 6.550 3.327 ( -3.696 -0.263 6.001) 7.052 3.408 ( -10.490 1.376 2.899) 10.970 3.503 ( -2.674 -1.835 -4.173) 5.285 3.558 ( 1.465 -1.988 -0.383) 2.499 3.603 ( -1.911 -1.403 -5.553) 6.038 3.686 ( -2.669 -3.230 -3.421) 5.409 3.699 ( -0.123 -2.048 0.337) 2.080 3.759 ( 0.722 -1.360 -3.146) 3.502 3.803 ( -1.466 -2.451 -4.893) 5.665 3.835 ( -1.392 -3.357 -0.678) 3.697 3.881 ( -4.926 -0.543 -1.274) 5.117 3.951 ( -0.681 -3.105 -3.940) 5.062 3.979 ( 1.465 -6.050 -4.409) 7.628 4.041 ( 0.570 -2.183 -11.058) 11.286 4.109 ( 2.744 -5.003 -4.920) 7.534 4.146 ( -0.358 -6.465 -4.508) 7.890 4.194 ( -0.305 -6.754 -5.176) 8.515 4.240 ( -3.770 -5.823 -4.810) 8.441 4.536 ( -1.859 4.348 -0.625) 4.769 4.571 ( 2.023 -3.266 2.752) 4.726 4.664 ( 1.346 0.592 6.726) 6.885 4.674 ( 2.298 3.608 0.444) 4.300 4.738 ( -2.558 3.413 4.131) 5.937 4.796 ( 0.858 2.320 0.405) 2.507 4.907 ( 2.606 -2.657 -0.813) 3.810 4.950 ( -0.183 7.340 3.156) 7.992 5.036 ( 2.641 -0.942 2.204) 3.566 5.067 ( -2.288 6.834 0.381) 7.217 5.123 ( 0.827 0.031 6.119) 6.174 5.200 ( 5.110 -1.224 -0.053) 5.254 5.265 ( 4.838 -1.567 -2.857) 5.832 5.348 ( 1.417 7.160 6.533) 9.796 5.395 ( 2.740 4.537 4.962) 7.261 5.459 ( -4.921 0.121 -0.887) 5.002 5.689 ( -0.273 -0.623 -0.500) 0.844 5.741 ( -0.037 -0.319 -1.936) 1.962 5.876 ( -6.772 -9.969 -9.425) 15.300 6.032 ( -5.067 -17.737 -3.670) 18.808 6.089 ( -4.866 -4.025 -18.337) 19.394 6.426 ( 4.198 1.897 3.596) 5.844 6.523 ( -1.973 0.315 0.318) 2.023 6.542 ( -0.941 -2.044 -2.566) 3.413 6.625 ( 0.674 -3.216 -2.754) 4.287 6.723 ( -0.059 0.874 0.309) 0.929 6.743 ( -2.411 -2.929 -2.905) 4.779 6.773 ( -1.844 -1.050 -1.632) 2.677 6.821 ( 1.691 4.852 4.898) 7.099 7.002 ( -1.749 0.008 5.460) 5.733 7.082 ( -0.974 -1.116 0.737) 1.654 7.119 ( 1.065 2.097 -4.357) 4.951 7.781 ( 7.103 8.020 5.637) 12.106 7.999 ( -2.348 9.008 4.978) 10.556 8.088 ( 0.086 2.245 8.241) 8.541 8.194 ( 1.436 7.723 5.082) 9.356 8.227 ( 3.084 0.774 3.022) 4.387 8.307 ( 2.736 -1.853 2.127) 3.930 8.454 ( 8.718 8.060 6.130) 13.362 8.569 ( -2.934 8.763 7.160) 11.690 8.928 ( 12.665 -2.677 -2.153) 13.123 9.301 ( -3.404 -5.173 -2.891) 6.834 9.361 ( -7.821 4.741 2.481) 9.476 9.536 ( -2.383 4.310 4.583) 6.728 9.616 ( 1.969 0.041 0.455) 2.021 9.666 ( 1.396 0.501 -1.487) 2.100 9.725 ( 2.820 -4.103 -1.958) 5.349 9.798 ( 1.273 -3.370 -2.435) 4.348 9.848 ( -2.183 1.493 -2.134) 3.398 9.880 ( 0.148 -2.223 -0.873) 2.393 9.959 ( -0.388 -4.315 -3.553) 5.603 10.015 ( 0.034 0.883 -1.617) 1.843 10.075 ( -5.005 0.877 -3.100) 5.953 10.089 ( -2.439 -1.308 1.418) 3.109 10.210 ( 3.341 -1.005 0.890) 3.600 10.242 ( -0.784 -3.575 0.150) 3.663 10.327 ( 0.509 -0.842 -2.840) 3.005 10.356 ( 0.448 1.819 -0.711) 2.004 10.384 ( -0.911 -2.302 -2.346) 3.411 10.488 ( -0.749 -4.523 -1.132) 4.722 10.528 ( 3.854 0.138 0.208) 3.862 10.590 ( -1.660 0.865 0.717) 2.004 10.622 ( 0.657 2.375 1.931) 3.130 10.664 ( -0.695 2.447 1.556) 2.982 10.681 ( -1.541 -0.474 1.312) 2.079 10.756 ( 0.560 0.649 -0.104) 0.863 10.987 ( -1.212 -1.725 -2.141) 3.004 10.996 ( -1.265 -1.976 -1.918) 3.030 11.053 ( 2.761 -0.333 -3.367) 4.367 11.063 ( 0.695 -1.248 -2.123) 2.559 11.120 ( 0.668 -5.991 -0.952) 6.103 11.236 ( -3.648 -2.252 -1.709) 4.615 11.281 ( 1.037 -0.012 -0.333) 1.089 11.300 ( 0.279 1.464 1.154) 1.885 11.334 ( 2.083 1.955 0.800) 2.967 11.566 ( -1.786 1.514 0.162) 2.347 11.839 ( -3.107 -3.063 -4.940) 6.591 11.852 ( -3.896 -4.387 -3.896) 7.043 12.101 ( -4.533 -3.616 -5.319) 7.869 12.125 ( -6.283 -0.995 -2.855) 6.972 12.343 ( 0.270 -11.769 3.667) 12.330 12.477 ( 5.211 -1.773 1.237) 5.641 12.587 ( 1.159 -0.296 -7.170) 7.269 12.739 ( 1.686 3.377 -2.989) 4.814 12.765 ( -4.221 0.551 6.377) 7.668 12.879 ( -3.745 4.002 -2.853) 6.179 13.035 ( 4.826 4.371 2.406) 6.941 13.242 ( 6.010 2.016 -1.140) 6.441 13.305 ( -2.622 -0.153 -1.913) 3.250 13.459 ( 3.366 -2.216 2.918) 4.976 13.700 ( -5.602 4.706 -0.405) 7.327 13.803 ( -8.957 5.875 3.102) 11.152 13.863 ( 2.092 -5.161 8.575) 10.224 13.966 ( 2.192 1.870 6.188) 6.826 14.195 ( 4.819 -2.773 5.632) 7.914 14.385 ( 10.148 -1.039 -12.789) 16.359 14.445 ( -3.828 6.241 10.337) 12.668 14.522 ( -0.409 7.610 0.305) 7.627 14.628 ( -1.439 9.394 0.085) 9.504 14.652 ( -5.551 2.212 -2.331) 6.414 14.824 ( 1.606 -5.603 2.735) 6.439 14.997 ( 4.442 -3.827 1.344) 6.016 15.195 ( 1.015 0.605 3.228) 3.438 15.268 ( 8.177 4.448 5.901) 11.022 15.337 ( 3.216 1.288 -1.584) 3.809 15.380 ( -2.111 3.459 8.603) 9.509 15.511 ( 5.748 5.811 1.792) 8.368 15.598 ( -1.556 3.818 1.502) 4.388 15.712 ( 1.553 -3.975 -3.524) 5.535 16.016 ( 0.069 4.757 5.115) 6.986 16.115 ( -0.590 0.399 0.227) 0.747 16.123 ( -1.027 0.082 0.194) 1.048 16.171 ( -0.432 -0.426 -1.988) 2.079 16.183 ( -0.674 0.159 -0.882) 1.122 16.228 ( 0.912 -1.237 -1.079) 1.878 16.244 ( 0.870 -1.674 -0.496) 1.951 16.919 ( 0.885 0.580 1.292) 1.670 16.936 ( 0.878 1.381 0.440) 1.695 16.944 ( -0.219 0.295 1.056) 1.118 16.962 ( -0.408 1.701 -0.425) 1.800 16.988 ( 2.721 -0.127 0.800) 2.839 17.014 ( 1.251 -0.486 -0.213) 1.359 17.296 ( -1.457 -0.443 -1.866) 2.408 17.310 ( -1.331 -0.533 1.974) 2.439 17.344 ( -2.166 2.229 1.749) 3.566 17.355 ( -1.200 0.180 1.870) 2.229 17.532 ( 6.627 0.306 -0.318) 6.642 17.600 ( 3.941 0.783 0.045) 4.018 17.721 ( -3.850 -4.766 -0.860) 6.187 17.804 ( -5.601 -4.225 -2.258) 7.371 17.882 ( -3.704 -1.468 -5.771) 7.013 17.957 ( -4.620 0.249 -7.560) 8.864 18.022 ( 1.100 -6.488 -2.297) 6.970 18.071 ( -2.094 -4.863 -2.732) 5.958 18.594 ( -0.675 -0.679 1.373) 1.674 18.607 ( -0.753 -0.056 1.725) 1.882 18.625 ( 0.122 0.647 -1.533) 1.669 18.647 ( 0.277 1.024 -1.311) 1.687 18.697 ( 0.752 0.778 1.112) 1.552 18.713 ( 0.677 1.307 1.348) 1.995 18.992 ( -0.249 -0.562 -0.235) 0.658 19.000 ( 0.255 -0.412 0.136) 0.503 19.008 ( -0.225 -0.421 -0.421) 0.637 19.025 ( -0.562 -0.084 -0.271) 0.630 19.034 ( 0.127 -1.299 -0.732) 1.496 19.052 ( 0.004 -0.599 -1.656) 1.761 19.114 ( 0.594 -0.510 0.147) 0.796 19.137 ( -0.856 -0.506 -0.562) 1.142 19.156 ( -0.330 0.077 -0.985) 1.041 19.157 ( -0.141 -0.691 -0.378) 0.800 19.173 ( -0.269 -0.827 -0.211) 0.895 19.184 ( 0.216 -0.112 -0.195) 0.312 19.251 ( 1.490 1.707 1.501) 2.718 19.282 ( -1.334 1.131 1.088) 2.060 19.333 ( 1.166 -0.094 -0.076) 1.172 19.358 ( -0.741 0.169 0.251) 0.800 19.369 ( 0.238 0.153 0.152) 0.322 19.372 ( -0.060 -0.018 -0.054) 0.083 ======================= Grid point 37 (10/11) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 4.248 0.297 0.751) 4.324 1.277 ( -3.464 0.161 -6.349) 7.234 1.441 ( 1.519 -0.140 -2.655) 3.062 1.559 ( -5.630 -3.029 -10.784) 12.537 1.701 ( -2.564 -4.291 -13.298) 14.207 1.826 ( -4.454 -0.282 7.176) 8.451 1.954 ( -2.110 -7.758 4.340) 9.136 2.089 ( -4.160 1.519 2.691) 5.182 2.253 ( -1.981 0.939 0.383) 2.226 2.331 ( 1.329 -3.803 0.101) 4.030 2.383 ( -1.507 -10.215 -2.212) 10.560 2.477 ( -0.345 0.744 -5.355) 5.418 2.519 ( -2.720 0.029 -6.154) 6.728 2.548 ( -1.867 -0.973 -0.173) 2.112 2.584 ( -1.367 -0.631 -0.803) 1.707 2.649 ( 0.396 -2.176 1.902) 2.917 2.777 ( 4.463 3.068 5.683) 7.851 2.851 ( 1.085 8.167 2.512) 8.613 2.871 ( 4.376 1.024 -1.089) 4.624 2.893 ( 12.285 11.167 4.666) 17.245 2.938 ( 4.278 5.846 4.706) 8.639 2.969 ( 3.541 4.370 -3.249) 6.496 3.096 ( -2.594 4.298 5.743) 7.628 3.141 ( 2.350 0.454 2.809) 3.691 3.154 ( -0.348 4.952 4.263) 6.543 3.218 ( 1.383 -3.972 -2.092) 4.697 3.266 ( 5.864 2.261 3.779) 7.334 3.300 ( 1.899 -0.494 -1.343) 2.378 3.356 ( -6.436 1.292 0.099) 6.565 3.435 ( -0.824 4.328 -0.304) 4.416 3.483 ( -1.457 -3.712 -1.876) 4.407 3.521 ( 1.933 -4.025 -3.911) 5.936 3.577 ( -4.953 -5.448 0.905) 7.418 3.601 ( -1.350 -2.463 2.501) 3.760 3.641 ( -3.986 -1.151 3.354) 5.335 3.701 ( 0.358 -7.268 1.760) 7.487 3.744 ( -2.158 -6.515 2.279) 7.231 3.756 ( -0.869 -0.615 -1.067) 1.508 3.806 ( -5.993 -0.104 0.207) 5.997 3.831 ( -4.736 -2.776 2.412) 5.996 3.879 ( -1.761 -5.101 -1.635) 5.639 3.914 ( -4.806 -3.186 -2.395) 6.244 4.025 ( -0.962 -0.233 -7.235) 7.302 4.115 ( 0.297 -0.473 -12.621) 12.633 4.117 ( -1.041 -0.296 -12.308) 12.356 4.166 ( -1.554 -1.339 -10.788) 10.982 4.508 ( -0.895 -1.726 -1.167) 2.268 4.612 ( 1.243 2.022 4.132) 4.765 4.711 ( 1.379 2.557 8.188) 8.688 4.748 ( 0.070 2.546 -1.434) 2.922 4.803 ( 0.342 1.780 2.428) 3.030 4.821 ( 3.052 -3.249 -2.405) 5.066 4.940 ( 2.451 8.192 -2.453) 8.896 5.009 ( 3.338 0.204 2.127) 3.964 5.055 ( -0.121 -0.869 6.696) 6.753 5.105 ( 2.032 0.124 -1.185) 2.356 5.167 ( -2.072 -0.752 0.086) 2.206 5.213 ( -1.083 -0.668 -1.325) 1.837 5.223 ( 1.139 1.941 -3.521) 4.179 5.449 ( 3.323 2.626 4.991) 6.546 5.470 ( 1.316 1.775 2.091) 3.042 5.487 ( 2.326 3.096 2.877) 4.824 5.621 ( -4.758 -8.183 -1.264) 9.550 5.684 ( -4.675 -5.948 -2.533) 7.978 5.730 ( -4.521 -0.602 -1.215) 4.720 5.771 ( -3.282 -2.293 -1.151) 4.166 6.013 ( -1.233 -2.603 -23.255) 23.433 6.456 ( -0.008 -0.144 -1.162) 1.171 6.491 ( -2.189 -2.663 -3.110) 4.643 6.505 ( -0.705 -0.649 -7.384) 7.446 6.588 ( -0.715 0.685 -5.842) 5.925 6.698 ( 0.017 -0.032 6.145) 6.145 6.731 ( -0.313 -1.569 1.677) 2.318 6.772 ( 0.532 0.747 0.676) 1.140 6.902 ( 2.196 2.172 6.480) 7.178 7.018 ( -3.097 1.012 8.977) 9.550 7.053 ( 0.469 -1.069 1.675) 2.042 7.115 ( 1.324 -0.849 0.830) 1.778 7.971 ( 7.702 7.329 5.422) 11.934 8.081 ( 2.830 -2.056 7.350) 8.140 8.157 ( -1.756 4.178 4.941) 6.705 8.218 ( 1.588 -1.065 6.223) 6.510 8.341 ( 2.627 4.185 -1.997) 5.329 8.351 ( 1.831 3.192 -2.193) 4.284 8.606 ( 5.966 5.815 9.316) 12.498 8.694 ( 2.077 1.274 8.671) 9.007 8.928 ( 2.184 2.353 -4.027) 5.150 9.184 ( -4.819 -4.157 0.253) 6.369 9.427 ( 1.096 -0.031 2.944) 3.141 9.594 ( 1.212 1.601 6.514) 6.816 9.647 ( 0.461 3.063 -0.573) 3.150 9.671 ( 2.715 1.738 -5.857) 6.686 9.729 ( 1.696 0.647 -3.981) 4.376 9.763 ( 1.357 0.893 -1.102) 1.963 9.812 ( -0.639 -3.316 0.060) 3.377 9.851 ( -3.261 -1.590 -0.061) 3.629 9.885 ( -2.379 -1.919 -3.026) 4.301 9.946 ( -3.943 -4.359 -4.312) 7.290 9.998 ( -2.591 -3.447 3.024) 5.267 10.135 ( -2.712 1.543 -4.778) 5.707 10.151 ( 0.116 -1.387 -3.991) 4.227 10.273 ( 3.235 0.732 4.575) 5.651 10.279 ( -1.250 -1.200 1.208) 2.112 10.338 ( -0.529 -1.300 -3.228) 3.520 10.417 ( 1.487 2.951 -5.251) 6.204 10.494 ( 1.074 0.205 -5.129) 5.245 10.514 ( -1.002 1.972 -2.969) 3.702 10.587 ( -1.400 0.324 -2.196) 2.624 10.606 ( 0.312 -1.843 -2.346) 3.000 10.680 ( 0.927 0.622 6.686) 6.778 10.750 ( 1.796 -0.783 2.477) 3.159 10.761 ( 0.448 2.914 3.125) 4.296 10.893 ( -5.403 -6.294 -12.246) 14.791 10.919 ( -3.145 -3.409 -1.154) 4.780 10.974 ( -2.514 -2.885 1.053) 3.969 11.027 ( -1.021 -0.806 -5.448) 5.602 11.093 ( -1.006 0.498 -4.232) 4.379 11.221 ( -0.081 0.272 1.348) 1.377 11.303 ( 1.386 1.483 1.503) 2.525 11.330 ( 0.865 0.597 3.444) 3.601 11.348 ( 0.198 -0.055 2.957) 2.964 11.591 ( 1.910 0.044 7.094) 7.347 11.756 ( -0.360 -1.732 -4.334) 4.681 11.833 ( -0.347 0.851 -5.657) 5.731 11.984 ( -4.048 -4.040 -8.039) 9.866 12.028 ( -5.265 -7.051 -9.638) 13.051 12.271 ( -4.703 3.237 3.754) 6.833 12.514 ( 4.395 3.379 0.209) 5.548 12.567 ( 0.580 -1.284 -0.762) 1.602 12.672 ( -4.203 -5.293 8.005) 10.477 12.852 ( 2.972 3.506 -4.512) 6.441 12.926 ( 2.720 1.453 7.727) 8.320 13.150 ( 0.678 3.972 -8.765) 9.647 13.220 ( 2.636 1.185 -1.532) 3.271 13.342 ( 8.704 -4.852 6.767) 12.046 13.489 ( -0.729 7.599 3.948) 8.594 13.683 ( -0.575 -5.018 5.391) 7.387 13.832 ( -1.133 -1.710 4.706) 5.134 13.890 ( -8.551 3.972 4.203) 10.323 13.961 ( -4.942 -1.038 1.564) 5.287 14.217 ( 2.444 4.803 -2.853) 6.098 14.343 ( 8.222 -2.836 2.224) 8.977 14.458 ( -1.778 -0.902 14.528) 14.664 14.560 ( -3.629 -1.807 -2.728) 4.887 14.664 ( 6.298 -2.762 5.024) 8.517 14.814 ( 5.846 3.175 1.334) 6.785 14.872 ( 1.966 4.760 -6.699) 8.450 14.986 ( -3.529 6.257 -5.078) 8.797 15.144 ( -1.286 -4.150 -4.794) 6.470 15.342 ( 2.390 2.298 6.440) 7.243 15.417 ( 3.156 3.531 2.040) 5.157 15.492 ( -1.139 4.306 9.997) 10.944 15.597 ( 6.451 2.556 3.811) 7.917 15.637 ( 2.580 -0.432 1.472) 3.002 15.679 ( -0.936 0.308 -6.673) 6.745 16.082 ( 0.581 1.681 5.673) 5.945 16.120 ( 0.207 -0.112 0.009) 0.235 16.132 ( 1.141 -0.049 0.910) 1.460 16.143 ( -0.313 -0.782 0.371) 0.921 16.159 ( -1.057 -1.554 1.395) 2.341 16.229 ( 0.782 0.466 -2.575) 2.731 16.236 ( -0.234 0.701 -2.353) 2.466 16.934 ( 0.489 0.711 1.624) 1.838 16.944 ( -0.259 -0.182 1.585) 1.616 16.980 ( 1.683 1.478 -0.119) 2.243 16.988 ( 1.914 0.327 0.161) 1.948 17.002 ( 0.272 1.010 -0.585) 1.199 17.014 ( 0.843 1.236 -0.524) 1.585 17.241 ( -1.786 -2.323 1.196) 3.165 17.315 ( -0.837 -1.207 2.776) 3.140 17.358 ( -0.100 1.341 -2.791) 3.099 17.392 ( -1.393 0.747 -1.556) 2.219 17.554 ( 2.969 2.121 0.205) 3.654 17.620 ( 0.822 -1.959 1.091) 2.388 17.648 ( -2.686 1.446 -0.996) 3.208 17.724 ( -4.845 -2.360 -1.321) 5.549 17.785 ( -3.566 -5.860 -5.179) 8.596 17.855 ( -0.543 -6.446 -2.493) 6.932 17.969 ( -2.001 0.563 -6.377) 6.707 18.011 ( -2.042 -1.237 -3.292) 4.067 18.587 ( -0.784 -0.127 1.450) 1.653 18.605 ( -0.743 -0.066 2.095) 2.224 18.634 ( 0.880 0.187 -1.293) 1.575 18.660 ( 1.094 0.265 -0.975) 1.489 18.716 ( 0.654 0.690 1.407) 1.698 18.741 ( 1.029 0.944 2.077) 2.503 18.986 ( -0.587 0.106 -0.968) 1.137 18.994 ( 0.200 -0.211 -1.141) 1.178 19.002 ( -0.519 -0.091 -0.571) 0.777 19.009 ( -0.151 -0.827 -0.461) 0.959 19.020 ( -1.211 -0.321 -0.898) 1.541 19.032 ( -0.175 -0.843 -1.573) 1.793 19.101 ( -1.067 -0.383 0.321) 1.179 19.127 ( 0.112 -0.602 -0.297) 0.680 19.145 ( -0.059 -0.111 -0.712) 0.723 19.155 ( 0.061 -0.219 -1.705) 1.720 19.169 ( -0.402 0.381 -0.966) 1.114 19.179 ( 0.012 -0.305 -0.827) 0.882 19.276 ( 0.673 0.446 2.467) 2.596 19.298 ( 0.320 0.489 2.031) 2.114 19.340 ( 0.792 0.622 -0.382) 1.077 19.362 ( -0.424 0.091 0.383) 0.578 19.366 ( 0.070 -0.287 0.277) 0.405 19.374 ( 0.120 0.110 0.267) 0.313 ======================= Grid point 62 (11/11) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -1.180 -1.180 -1.180) 2.044 1.161 ( -1.180 -1.180 -1.180) 2.044 1.246 ( -7.483 -7.483 -7.483) 12.962 1.422 ( -6.471 -6.471 -6.471) 11.207 1.422 ( -6.471 -6.471 -6.471) 11.207 1.994 ( 3.758 3.758 3.758) 6.508 1.994 ( 3.758 3.758 3.758) 6.508 2.100 ( -0.450 -0.450 -0.450) 0.779 2.337 ( -4.227 -4.227 -4.227) 7.321 2.337 ( -4.227 -4.227 -4.227) 7.321 2.348 ( 1.991 1.991 1.991) 3.448 2.376 ( -0.693 -0.693 -0.693) 1.200 2.376 ( -0.693 -0.693 -0.693) 1.200 2.576 ( 0.443 0.443 0.443) 0.767 2.576 ( 0.443 0.443 0.443) 0.767 2.625 ( -1.511 -1.511 -1.511) 2.617 2.868 ( 1.557 1.557 1.557) 2.697 2.868 ( 1.557 1.557 1.557) 2.697 2.884 ( 0.318 0.318 0.318) 0.550 2.986 ( 4.176 4.176 4.176) 7.233 2.986 ( 4.176 4.176 4.176) 7.233 3.110 ( 8.550 8.550 8.550) 14.810 3.155 ( -0.648 -0.648 -0.648) 1.123 3.155 ( -0.648 -0.648 -0.648) 1.123 3.178 ( 1.760 1.760 1.760) 3.048 3.283 ( 1.877 1.877 1.877) 3.252 3.322 ( 0.847 0.847 0.847) 1.466 3.338 ( 3.081 3.081 3.081) 5.336 3.338 ( 3.081 3.081 3.081) 5.336 3.416 ( -1.621 -1.621 -1.621) 2.808 3.416 ( -1.621 -1.621 -1.621) 2.808 3.485 ( 0.148 0.148 0.148) 0.256 3.596 ( -3.124 -3.124 -3.124) 5.412 3.596 ( -3.124 -3.124 -3.124) 5.412 3.669 ( -3.070 -3.070 -3.070) 5.317 3.688 ( -3.598 -3.598 -3.598) 6.231 3.688 ( -3.598 -3.598 -3.598) 6.231 3.806 ( 2.621 2.621 2.621) 4.540 3.810 ( -2.333 -2.333 -2.333) 4.041 3.810 ( -2.333 -2.333 -2.333) 4.041 3.839 ( 1.042 1.042 1.042) 1.804 3.916 ( -2.542 -2.542 -2.542) 4.404 3.916 ( -2.542 -2.542 -2.542) 4.404 3.934 ( -6.127 -6.127 -6.127) 10.612 3.959 ( 0.650 0.650 0.650) 1.126 3.959 ( 0.650 0.650 0.650) 1.126 4.515 ( 1.361 1.361 1.361) 2.357 4.679 ( 0.049 0.049 0.049) 0.085 4.679 ( 0.049 0.049 0.049) 0.085 4.772 ( -1.735 -1.735 -1.735) 3.006 4.886 ( 1.935 1.935 1.935) 3.351 4.886 ( 1.935 1.935 1.935) 3.351 4.904 ( 2.467 2.467 2.467) 4.274 5.042 ( -0.251 -0.251 -0.251) 0.435 5.042 ( -0.251 -0.251 -0.251) 0.435 5.044 ( -4.409 -4.409 -4.409) 7.637 5.117 ( -2.174 -2.174 -2.174) 3.766 5.235 ( 1.019 1.019 1.019) 1.765 5.235 ( 1.019 1.019 1.019) 1.765 5.466 ( -1.948 -1.948 -1.948) 3.374 5.466 ( -1.948 -1.948 -1.948) 3.374 5.479 ( -2.618 -2.618 -2.618) 4.535 5.648 ( 2.914 2.914 2.914) 5.047 5.692 ( -0.829 -0.829 -0.829) 1.437 5.692 ( -0.829 -0.829 -0.829) 1.437 5.744 ( -0.764 -0.764 -0.764) 1.323 5.744 ( -0.764 -0.764 -0.764) 1.323 6.371 ( -3.916 -3.916 -3.916) 6.783 6.444 ( -0.484 -0.484 -0.484) 0.839 6.465 ( -2.025 -2.025 -2.025) 3.507 6.465 ( -2.025 -2.025 -2.025) 3.507 6.768 ( 1.352 1.352 1.352) 2.343 6.778 ( 0.824 0.824 0.824) 1.427 6.778 ( 0.824 0.824 0.824) 1.427 7.001 ( 2.535 2.535 2.535) 4.390 7.102 ( 0.808 0.808 0.808) 1.400 7.102 ( 0.808 0.808 0.808) 1.400 7.107 ( 0.460 0.460 0.460) 0.797 8.139 ( 6.906 6.906 6.906) 11.961 8.220 ( 1.497 1.497 1.497) 2.592 8.220 ( 1.497 1.497 1.497) 2.592 8.320 ( 1.105 1.105 1.105) 1.914 8.327 ( 1.732 1.732 1.732) 3.000 8.327 ( 1.732 1.732 1.732) 3.000 8.785 ( 6.295 6.295 6.295) 10.903 8.869 ( 1.783 1.783 1.783) 3.087 8.869 ( 1.783 1.783 1.783) 3.087 9.133 ( -2.965 -2.965 -2.965) 5.136 9.527 ( -0.464 -0.464 -0.464) 0.804 9.527 ( -0.464 -0.464 -0.464) 0.804 9.647 ( 0.657 0.657 0.657) 1.137 9.647 ( 0.657 0.657 0.657) 1.137 9.767 ( -4.474 -4.474 -4.474) 7.750 9.769 ( 3.254 3.254 3.254) 5.637 9.769 ( 3.254 3.254 3.254) 5.637 9.852 ( -0.557 -0.557 -0.557) 0.964 9.852 ( -0.557 -0.557 -0.557) 0.964 9.866 ( -2.345 -2.345 -2.345) 4.062 10.014 ( -2.622 -2.622 -2.622) 4.541 10.041 ( -2.941 -2.941 -2.941) 5.093 10.041 ( -2.941 -2.941 -2.941) 5.093 10.295 ( -0.150 -0.150 -0.150) 0.259 10.310 ( -0.963 -0.963 -0.963) 1.668 10.310 ( -0.963 -0.963 -0.963) 1.668 10.374 ( 3.321 3.321 3.321) 5.751 10.452 ( -0.960 -0.960 -0.960) 1.663 10.452 ( -0.960 -0.960 -0.960) 1.663 10.550 ( -1.197 -1.197 -1.197) 2.073 10.550 ( -1.197 -1.197 -1.197) 2.073 10.664 ( -7.494 -7.494 -7.494) 12.981 10.795 ( 1.927 1.927 1.927) 3.338 10.795 ( 1.927 1.927 1.927) 3.338 10.803 ( 1.641 1.641 1.641) 2.842 10.901 ( -2.512 -2.512 -2.512) 4.350 10.901 ( -2.512 -2.512 -2.512) 4.350 10.987 ( -2.089 -2.089 -2.089) 3.618 10.987 ( -2.089 -2.089 -2.089) 3.618 11.255 ( 0.980 0.980 0.980) 1.697 11.351 ( 2.579 2.579 2.579) 4.467 11.400 ( 1.604 1.604 1.604) 2.778 11.400 ( 1.604 1.604 1.604) 2.778 11.656 ( 1.311 1.311 1.311) 2.271 11.726 ( -1.556 -1.556 -1.556) 2.695 11.726 ( -1.556 -1.556 -1.556) 2.695 11.799 ( -8.053 -8.053 -8.053) 13.948 11.843 ( -4.468 -4.468 -4.468) 7.739 12.401 ( 2.259 2.259 2.259) 3.913 12.401 ( 2.259 2.259 2.259) 3.913 12.743 ( 1.627 1.627 1.627) 2.818 12.743 ( 1.627 1.627 1.627) 2.818 12.878 ( 0.568 0.568 0.568) 0.983 12.934 ( -2.106 -2.106 -2.106) 3.647 12.934 ( -2.106 -2.106 -2.106) 3.647 13.410 ( 9.777 9.777 9.777) 16.933 13.524 ( 4.938 4.938 4.938) 8.554 13.524 ( 4.938 4.938 4.938) 8.554 13.826 ( 0.388 0.388 0.388) 0.672 13.852 ( -1.056 -1.056 -1.056) 1.828 13.852 ( -1.056 -1.056 -1.056) 1.828 14.052 ( 0.855 0.855 0.855) 1.481 14.154 ( -4.126 -4.126 -4.126) 7.147 14.154 ( -4.126 -4.126 -4.126) 7.147 14.511 ( -5.787 -5.787 -5.787) 10.023 14.733 ( 2.609 2.609 2.609) 4.520 14.733 ( 2.609 2.609 2.609) 4.520 14.756 ( 1.483 1.483 1.483) 2.569 14.963 ( 4.298 4.298 4.298) 7.445 14.963 ( 4.298 4.298 4.298) 7.445 15.070 ( -2.140 -2.140 -2.140) 3.706 15.460 ( 2.657 2.657 2.657) 4.602 15.460 ( 2.657 2.657 2.657) 4.602 15.543 ( -2.411 -2.411 -2.411) 4.175 15.664 ( 2.967 2.967 2.967) 5.139 15.664 ( 2.967 2.967 2.967) 5.139 15.693 ( 0.972 0.972 0.972) 1.683 16.122 ( 0.092 0.092 0.092) 0.159 16.122 ( 0.092 0.092 0.092) 0.159 16.131 ( -0.448 -0.448 -0.448) 0.776 16.176 ( 0.696 0.696 0.696) 1.205 16.187 ( -0.434 -0.434 -0.434) 0.751 16.187 ( -0.434 -0.434 -0.434) 0.751 16.217 ( 1.436 1.436 1.436) 2.487 16.978 ( 1.076 1.076 1.076) 1.865 16.978 ( 1.076 1.076 1.076) 1.865 16.991 ( 0.277 0.277 0.277) 0.479 16.996 ( 0.731 0.731 0.731) 1.266 16.998 ( 0.471 0.471 0.471) 0.816 16.998 ( 0.471 0.471 0.471) 0.816 17.283 ( -0.268 -0.268 -0.268) 0.464 17.283 ( -0.268 -0.268 -0.268) 0.464 17.343 ( -1.778 -1.778 -1.778) 3.080 17.343 ( -1.778 -1.778 -1.778) 3.080 17.568 ( 1.627 1.627 1.627) 2.819 17.629 ( -2.308 -2.308 -2.308) 3.998 17.629 ( -2.308 -2.308 -2.308) 3.998 17.653 ( 1.827 1.827 1.827) 3.164 17.744 ( -3.523 -3.523 -3.523) 6.101 17.744 ( -3.523 -3.523 -3.523) 6.101 17.870 ( -1.776 -1.776 -1.776) 3.076 17.954 ( -1.654 -1.654 -1.654) 2.864 18.615 ( 0.198 0.198 0.198) 0.343 18.615 ( 0.198 0.198 0.198) 0.343 18.643 ( 0.325 0.325 0.325) 0.564 18.643 ( 0.325 0.325 0.325) 0.564 18.743 ( 0.838 0.838 0.838) 1.452 18.784 ( 1.608 1.608 1.608) 2.786 18.970 ( -0.514 -0.514 -0.514) 0.889 18.970 ( -0.514 -0.514 -0.514) 0.889 18.990 ( -1.196 -1.196 -1.196) 2.071 18.995 ( -0.491 -0.491 -0.491) 0.851 19.001 ( -0.574 -0.574 -0.574) 0.994 19.001 ( -0.574 -0.574 -0.574) 0.994 19.108 ( -0.295 -0.295 -0.295) 0.510 19.113 ( -0.641 -0.641 -0.641) 1.110 19.113 ( -0.641 -0.641 -0.641) 1.110 19.148 ( 0.179 0.179 0.179) 0.311 19.160 ( -0.442 -0.442 -0.442) 0.765 19.160 ( -0.442 -0.442 -0.442) 0.765 19.322 ( 1.294 1.294 1.294) 2.242 19.334 ( 0.596 0.596 0.596) 1.033 19.334 ( 0.596 0.596 0.596) 1.033 19.371 ( -0.002 -0.002 -0.002) 0.004 19.371 ( -0.002 -0.002 -0.002) 0.004 19.372 ( -0.017 -0.017 -0.017) 0.030 =================== 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 3/25500 10.0 616.770 616.770 616.770 0.000 0.000 0.000 3/25500 20.0 107.293 107.293 107.293 0.000 0.000 0.000 3/25500 30.0 46.721 46.721 46.721 0.000 0.000 0.000 3/25500 40.0 28.155 28.155 28.155 0.000 0.000 0.000 3/25500 50.0 19.871 19.871 19.871 0.000 0.000 0.000 3/25500 60.0 15.293 15.293 15.293 0.000 0.000 0.000 3/25500 70.0 12.406 12.406 12.406 0.000 0.000 0.000 3/25500 80.0 10.421 10.421 10.421 0.000 0.000 0.000 3/25500 90.0 8.972 8.972 8.972 0.000 0.000 0.000 3/25500 100.0 7.869 7.869 7.869 0.000 0.000 0.000 3/25500 110.0 7.002 7.002 7.002 0.000 0.000 0.000 3/25500 120.0 6.303 6.303 6.303 0.000 0.000 0.000 3/25500 130.0 5.729 5.729 5.729 0.000 0.000 0.000 3/25500 140.0 5.250 5.250 5.250 0.000 0.000 0.000 3/25500 150.0 4.844 4.844 4.844 0.000 0.000 0.000 3/25500 160.0 4.496 4.496 4.496 0.000 0.000 0.000 3/25500 170.0 4.195 4.195 4.195 0.000 0.000 0.000 3/25500 180.0 3.931 3.931 3.931 0.000 0.000 0.000 3/25500 190.0 3.699 3.699 3.699 0.000 0.000 0.000 3/25500 200.0 3.493 3.493 3.493 0.000 0.000 0.000 3/25500 210.0 3.309 3.309 3.309 0.000 0.000 0.000 3/25500 220.0 3.143 3.143 3.143 0.000 0.000 0.000 3/25500 230.0 2.994 2.994 2.994 0.000 0.000 0.000 3/25500 240.0 2.858 2.858 2.858 0.000 0.000 0.000 3/25500 250.0 2.734 2.734 2.734 0.000 0.000 0.000 3/25500 260.0 2.621 2.621 2.621 0.000 0.000 0.000 3/25500 270.0 2.517 2.517 2.517 0.000 0.000 0.000 3/25500 280.0 2.421 2.421 2.421 0.000 0.000 0.000 3/25500 290.0 2.332 2.332 2.332 0.000 0.000 0.000 3/25500 300.0 2.249 2.249 2.249 0.000 0.000 0.000 3/25500 310.0 2.173 2.173 2.173 0.000 0.000 0.000 3/25500 320.0 2.101 2.101 2.101 0.000 0.000 0.000 3/25500 330.0 2.034 2.034 2.034 0.000 0.000 0.000 3/25500 340.0 1.971 1.971 1.971 0.000 0.000 0.000 3/25500 350.0 1.912 1.912 1.912 0.000 0.000 0.000 3/25500 360.0 1.857 1.857 1.857 0.000 0.000 0.000 3/25500 370.0 1.805 1.805 1.805 0.000 0.000 0.000 3/25500 380.0 1.755 1.755 1.755 0.000 0.000 0.000 3/25500 390.0 1.708 1.708 1.708 0.000 0.000 0.000 3/25500 400.0 1.664 1.664 1.664 0.000 0.000 0.000 3/25500 410.0 1.622 1.622 1.622 0.000 0.000 0.000 3/25500 420.0 1.582 1.582 1.582 0.000 0.000 0.000 3/25500 430.0 1.544 1.544 1.544 0.000 0.000 0.000 3/25500 440.0 1.508 1.508 1.508 0.000 0.000 0.000 3/25500 450.0 1.474 1.474 1.474 0.000 0.000 0.000 3/25500 460.0 1.441 1.441 1.441 0.000 0.000 0.000 3/25500 470.0 1.409 1.409 1.409 0.000 0.000 0.000 3/25500 480.0 1.379 1.379 1.379 0.000 0.000 0.000 3/25500 490.0 1.350 1.350 1.350 0.000 0.000 0.000 3/25500 500.0 1.323 1.323 1.323 0.000 0.000 0.000 3/25500 510.0 1.296 1.296 1.296 0.000 0.000 0.000 3/25500 520.0 1.271 1.271 1.271 0.000 0.000 0.000 3/25500 530.0 1.246 1.246 1.246 0.000 0.000 0.000 3/25500 540.0 1.223 1.223 1.223 0.000 0.000 0.000 3/25500 550.0 1.200 1.200 1.200 0.000 0.000 0.000 3/25500 560.0 1.178 1.178 1.178 0.000 0.000 0.000 3/25500 570.0 1.157 1.157 1.157 0.000 0.000 0.000 3/25500 580.0 1.137 1.137 1.137 0.000 0.000 0.000 3/25500 590.0 1.117 1.117 1.117 0.000 0.000 0.000 3/25500 600.0 1.098 1.098 1.098 0.000 0.000 0.000 3/25500 610.0 1.080 1.080 1.080 0.000 0.000 0.000 3/25500 620.0 1.062 1.062 1.062 0.000 0.000 0.000 3/25500 630.0 1.045 1.045 1.045 0.000 0.000 0.000 3/25500 640.0 1.029 1.029 1.029 0.000 0.000 0.000 3/25500 650.0 1.013 1.013 1.013 0.000 0.000 0.000 3/25500 660.0 0.997 0.997 0.997 0.000 0.000 0.000 3/25500 670.0 0.982 0.982 0.982 0.000 0.000 0.000 3/25500 680.0 0.967 0.967 0.967 0.000 0.000 0.000 3/25500 690.0 0.953 0.953 0.953 0.000 0.000 0.000 3/25500 700.0 0.939 0.939 0.939 0.000 0.000 0.000 3/25500 710.0 0.926 0.926 0.926 0.000 0.000 0.000 3/25500 720.0 0.913 0.913 0.913 0.000 0.000 0.000 3/25500 730.0 0.900 0.900 0.900 0.000 0.000 0.000 3/25500 740.0 0.888 0.888 0.888 0.000 0.000 0.000 3/25500 750.0 0.876 0.876 0.876 0.000 0.000 0.000 3/25500 760.0 0.864 0.864 0.864 0.000 0.000 0.000 3/25500 770.0 0.853 0.853 0.853 0.000 0.000 0.000 3/25500 780.0 0.842 0.842 0.842 0.000 0.000 0.000 3/25500 790.0 0.831 0.831 0.831 0.000 0.000 0.000 3/25500 800.0 0.821 0.821 0.821 0.000 0.000 0.000 3/25500 810.0 0.811 0.811 0.811 0.000 0.000 0.000 3/25500 820.0 0.801 0.801 0.801 0.000 0.000 0.000 3/25500 830.0 0.791 0.791 0.791 0.000 0.000 0.000 3/25500 840.0 0.781 0.781 0.781 0.000 0.000 0.000 3/25500 850.0 0.772 0.772 0.772 0.000 0.000 0.000 3/25500 860.0 0.763 0.763 0.763 0.000 0.000 0.000 3/25500 870.0 0.754 0.754 0.754 0.000 0.000 0.000 3/25500 880.0 0.746 0.746 0.746 0.000 0.000 0.000 3/25500 890.0 0.737 0.737 0.737 0.000 0.000 0.000 3/25500 900.0 0.729 0.729 0.729 0.000 0.000 0.000 3/25500 910.0 0.721 0.721 0.721 0.000 0.000 0.000 3/25500 920.0 0.713 0.713 0.713 0.000 0.000 0.000 3/25500 930.0 0.705 0.705 0.705 0.000 0.000 0.000 3/25500 940.0 0.698 0.698 0.698 0.000 0.000 0.000 3/25500 950.0 0.690 0.690 0.690 0.000 0.000 0.000 3/25500 960.0 0.683 0.683 0.683 0.000 0.000 0.000 3/25500 970.0 0.676 0.676 0.676 0.000 0.000 0.000 3/25500 980.0 0.669 0.669 0.669 0.000 0.000 0.000 3/25500 990.0 0.662 0.662 0.662 0.000 0.000 0.000 3/25500 1000.0 0.656 0.656 0.656 0.000 0.000 0.000 3/25500 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:09:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|