----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:41:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.689157449999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.689157449999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689157449999998 Atomic positions (fractional): *1 In 0.22592640040745 0.53184591288793 0.06935530327916 114.818 2 In 0.43064469672084 0.77407359959255 0.03184591288793 114.818 3 In 0.77407359959255 0.46815408711207 0.93064469672084 114.818 4 In 0.93064469672084 0.72592640040745 0.96815408711207 114.818 *5 In 0.77461997662497 0.22538002337503 0.72538002337503 114.818 6 In 0.72538002337503 0.77461997662497 0.22538002337502 114.818 7 In 0.72592640040745 0.53184591288793 0.43064469672084 114.818 8 In 0.03184591288793 0.43064469672084 0.77407359959255 114.818 9 In 0.56935530327916 0.27407359959255 0.46815408711207 114.818 10 In 0.46815408711207 0.93064469672084 0.77407359959255 114.818 11 In 0.27461997662498 0.27461997662497 0.27461997662497 114.818 12 In 0.06935530327916 0.27407359959255 0.03184591288793 114.818 13 In 0.06935530327916 0.22592640040745 0.53184591288793 114.818 14 In 0.27461997662498 0.22538002337503 0.77461997662497 114.818 15 In 0.27407359959255 0.03184591288793 0.06935530327916 114.818 16 In 0.27407359959255 0.46815408711207 0.56935530327916 114.818 17 In 0.46815408711207 0.56935530327916 0.27407359959255 114.818 18 In 0.72592640040745 0.96815408711207 0.93064469672084 114.818 19 In 0.22592640040745 0.96815408711207 0.56935530327916 114.818 20 In 0.22538002337503 0.72538002337503 0.77461997662497 114.818 21 In 0.77407359959255 0.03184591288793 0.43064469672084 114.818 22 In 0.22538002337503 0.77461997662497 0.27461997662497 114.818 23 In 0.77461997662497 0.27461997662497 0.22538002337502 114.818 24 In 0.72538002337503 0.72538002337503 0.72538002337503 114.818 25 In 0.56935530327916 0.22592640040745 0.96815408711207 114.818 26 In 0.93064469672084 0.77407359959255 0.46815408711207 114.818 27 In 0.96815408711207 0.93064469672084 0.72592640040745 114.818 28 In 0.53184591288793 0.43064469672084 0.72592640040745 114.818 29 In 0.03184591288793 0.06935530327916 0.27407359959255 114.818 30 In 0.96815408711207 0.56935530327916 0.22592640040745 114.818 31 In 0.53184591288793 0.06935530327916 0.22592640040745 114.818 32 In 0.43064469672084 0.72592640040745 0.53184591288793 114.818 *33 Sn 0.59773667453125 0.90226332546875 0.09773667453125 118.710 34 Sn 0.90226332546875 0.40226332546875 0.09773667453125 118.710 35 Sn 0.09773667453125 0.59773667453125 0.90226332546875 118.710 36 Sn 0.40226332546875 0.40226332546875 0.40226332546875 118.710 37 Sn 0.09773667453125 0.90226332546875 0.40226332546875 118.710 38 Sn 0.90226332546875 0.09773667453125 0.59773667453125 118.710 39 Sn 0.40226332546875 0.09773667453125 0.90226332546875 118.710 40 Sn 0.59773667453125 0.59773667453125 0.59773667453125 118.710 *41 Se 0.76733270263915 0.17523472752489 0.93012887383705 78.960 42 Se 0.17523472752489 0.93012887383705 0.76733270263915 78.960 43 Se 0.23266729736085 0.82476527247511 0.06987112616295 78.960 44 Se 0.26733270263915 0.17523472752489 0.56987112616295 78.960 *45 Se 0.57290500867854 0.42709499132146 0.92709499132146 78.960 46 Se 0.43012887383705 0.76733270263915 0.32476527247511 78.960 47 Se 0.76733270263915 0.32476527247511 0.43012887383705 78.960 48 Se 0.56987112616295 0.23266729736085 0.67523472752489 78.960 49 Se 0.73266729736085 0.67523472752489 0.93012887383705 78.960 50 Se 0.93012887383705 0.76733270263915 0.17523472752489 78.960 51 Se 0.67523472752489 0.56987112616295 0.23266729736085 78.960 52 Se 0.06987112616295 0.23266729736085 0.82476527247511 78.960 53 Se 0.42709499132146 0.57290500867854 0.07290500867854 78.960 54 Se 0.57290500867854 0.07290500867854 0.42709499132146 78.960 55 Se 0.56987112616295 0.26733270263915 0.17523472752489 78.960 56 Se 0.32476527247511 0.06987112616295 0.26733270263915 78.960 57 Se 0.67523472752489 0.93012887383705 0.73266729736085 78.960 58 Se 0.17523472752489 0.56987112616295 0.26733270263915 78.960 59 Se 0.07290500867854 0.42709499132146 0.57290500867854 78.960 60 Se 0.26733270263915 0.32476527247511 0.06987112616295 78.960 61 Se 0.06987112616295 0.26733270263915 0.32476527247511 78.960 62 Se 0.43012887383705 0.73266729736085 0.82476527247511 78.960 63 Se 0.92709499132146 0.57290500867854 0.42709499132146 78.960 64 Se 0.82476527247511 0.43012887383705 0.73266729736085 78.960 65 Se 0.07290500867854 0.07290500867854 0.07290500867854 78.960 66 Se 0.93012887383705 0.73266729736085 0.67523472752489 78.960 67 Se 0.23266729736085 0.67523472752489 0.56987112616295 78.960 68 Se 0.82476527247511 0.06987112616295 0.23266729736085 78.960 69 Se 0.42709499132146 0.92709499132146 0.57290500867854 78.960 70 Se 0.92709499132146 0.92709499132146 0.92709499132146 78.960 71 Se 0.32476527247511 0.43012887383705 0.76733270263915 78.960 72 Se 0.73266729736085 0.82476527247511 0.43012887383705 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.689157449999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.689157449999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689157449999998 Atomic positions (fractional): *1 In 0.22592640040745 0.53184591288793 0.06935530327916 114.818 > 1 2 In 0.43064469672084 0.77407359959255 0.03184591288793 114.818 > 2 3 In 0.77407359959255 0.46815408711207 0.93064469672084 114.818 > 3 4 In 0.93064469672084 0.72592640040745 0.96815408711207 114.818 > 4 *5 In 0.77461997662497 0.22538002337503 0.72538002337503 114.818 > 5 6 In 0.72538002337503 0.77461997662497 0.22538002337502 114.818 > 6 7 In 0.72592640040745 0.53184591288793 0.43064469672084 114.818 > 7 8 In 0.03184591288793 0.43064469672084 0.77407359959255 114.818 > 8 9 In 0.56935530327916 0.27407359959255 0.46815408711207 114.818 > 9 10 In 0.46815408711207 0.93064469672084 0.77407359959255 114.818 > 10 11 In 0.27461997662498 0.27461997662497 0.27461997662497 114.818 > 11 12 In 0.06935530327916 0.27407359959255 0.03184591288793 114.818 > 12 13 In 0.06935530327916 0.22592640040745 0.53184591288793 114.818 > 13 14 In 0.27461997662498 0.22538002337503 0.77461997662497 114.818 > 14 15 In 0.27407359959255 0.03184591288793 0.06935530327916 114.818 > 15 16 In 0.27407359959255 0.46815408711207 0.56935530327916 114.818 > 16 17 In 0.46815408711207 0.56935530327916 0.27407359959255 114.818 > 17 18 In 0.72592640040745 0.96815408711207 0.93064469672084 114.818 > 18 19 In 0.22592640040745 0.96815408711207 0.56935530327916 114.818 > 19 20 In 0.22538002337503 0.72538002337503 0.77461997662497 114.818 > 20 21 In 0.77407359959255 0.03184591288793 0.43064469672084 114.818 > 21 22 In 0.22538002337503 0.77461997662497 0.27461997662497 114.818 > 22 23 In 0.77461997662497 0.27461997662497 0.22538002337502 114.818 > 23 24 In 0.72538002337503 0.72538002337503 0.72538002337503 114.818 > 24 25 In 0.56935530327916 0.22592640040745 0.96815408711207 114.818 > 25 26 In 0.93064469672084 0.77407359959255 0.46815408711207 114.818 > 26 27 In 0.96815408711207 0.93064469672084 0.72592640040745 114.818 > 27 28 In 0.53184591288793 0.43064469672084 0.72592640040745 114.818 > 28 29 In 0.03184591288793 0.06935530327916 0.27407359959255 114.818 > 29 30 In 0.96815408711207 0.56935530327916 0.22592640040745 114.818 > 30 31 In 0.53184591288793 0.06935530327916 0.22592640040745 114.818 > 31 32 In 0.43064469672084 0.72592640040745 0.53184591288793 114.818 > 32 *33 Sn 0.59773667453125 0.90226332546875 0.09773667453125 118.710 > 33 34 Sn 0.90226332546875 0.40226332546875 0.09773667453125 118.710 > 34 35 Sn 0.09773667453125 0.59773667453125 0.90226332546875 118.710 > 35 36 Sn 0.40226332546875 0.40226332546875 0.40226332546875 118.710 > 36 37 Sn 0.09773667453125 0.90226332546875 0.40226332546875 118.710 > 37 38 Sn 0.90226332546875 0.09773667453125 0.59773667453125 118.710 > 38 39 Sn 0.40226332546875 0.09773667453125 0.90226332546875 118.710 > 39 40 Sn 0.59773667453125 0.59773667453125 0.59773667453125 118.710 > 40 *41 Se 0.76733270263915 0.17523472752489 0.93012887383705 78.960 > 41 42 Se 0.17523472752489 0.93012887383705 0.76733270263915 78.960 > 42 43 Se 0.23266729736085 0.82476527247511 0.06987112616295 78.960 > 43 44 Se 0.26733270263915 0.17523472752489 0.56987112616295 78.960 > 44 *45 Se 0.57290500867854 0.42709499132146 0.92709499132146 78.960 > 45 46 Se 0.43012887383705 0.76733270263915 0.32476527247511 78.960 > 46 47 Se 0.76733270263915 0.32476527247511 0.43012887383705 78.960 > 47 48 Se 0.56987112616295 0.23266729736085 0.67523472752489 78.960 > 48 49 Se 0.73266729736085 0.67523472752489 0.93012887383705 78.960 > 49 50 Se 0.93012887383705 0.76733270263915 0.17523472752489 78.960 > 50 51 Se 0.67523472752489 0.56987112616295 0.23266729736085 78.960 > 51 52 Se 0.06987112616295 0.23266729736085 0.82476527247511 78.960 > 52 53 Se 0.42709499132146 0.57290500867854 0.07290500867854 78.960 > 53 54 Se 0.57290500867854 0.07290500867854 0.42709499132146 78.960 > 54 55 Se 0.56987112616295 0.26733270263915 0.17523472752489 78.960 > 55 56 Se 0.32476527247511 0.06987112616295 0.26733270263915 78.960 > 56 57 Se 0.67523472752489 0.93012887383705 0.73266729736085 78.960 > 57 58 Se 0.17523472752489 0.56987112616295 0.26733270263915 78.960 > 58 59 Se 0.07290500867854 0.42709499132146 0.57290500867854 78.960 > 59 60 Se 0.26733270263915 0.32476527247511 0.06987112616295 78.960 > 60 61 Se 0.06987112616295 0.26733270263915 0.32476527247511 78.960 > 61 62 Se 0.43012887383705 0.73266729736085 0.82476527247511 78.960 > 62 63 Se 0.92709499132146 0.57290500867854 0.42709499132146 78.960 > 63 64 Se 0.82476527247511 0.43012887383705 0.73266729736085 78.960 > 64 65 Se 0.07290500867854 0.07290500867854 0.07290500867854 78.960 > 65 66 Se 0.93012887383705 0.73266729736085 0.67523472752489 78.960 > 66 67 Se 0.23266729736085 0.67523472752489 0.56987112616295 78.960 > 67 68 Se 0.82476527247511 0.06987112616295 0.23266729736085 78.960 > 68 69 Se 0.42709499132146 0.92709499132146 0.57290500867854 78.960 > 69 70 Se 0.92709499132146 0.92709499132146 0.92709499132146 78.960 > 70 71 Se 0.32476527247511 0.43012887383705 0.76733270263915 78.960 > 71 72 Se 0.73266729736085 0.82476527247511 0.43012887383705 78.960 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.689157449999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.689157449999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689157449999998 Atomic positions (fractional): *1 In 0.22592640040745 0.53184591288793 0.06935530327916 114.818 > 1 2 In 0.43064469672084 0.77407359959255 0.03184591288793 114.818 > 2 3 In 0.77407359959255 0.46815408711207 0.93064469672084 114.818 > 3 4 In 0.93064469672084 0.72592640040745 0.96815408711207 114.818 > 4 *5 In 0.77461997662497 0.22538002337503 0.72538002337503 114.818 > 5 6 In 0.72538002337503 0.77461997662497 0.22538002337502 114.818 > 6 7 In 0.72592640040745 0.53184591288793 0.43064469672084 114.818 > 7 8 In 0.03184591288793 0.43064469672084 0.77407359959255 114.818 > 8 9 In 0.56935530327916 0.27407359959255 0.46815408711207 114.818 > 9 10 In 0.46815408711207 0.93064469672084 0.77407359959255 114.818 > 10 11 In 0.27461997662498 0.27461997662497 0.27461997662497 114.818 > 11 12 In 0.06935530327916 0.27407359959255 0.03184591288793 114.818 > 12 13 In 0.06935530327916 0.22592640040745 0.53184591288793 114.818 > 13 14 In 0.27461997662498 0.22538002337503 0.77461997662497 114.818 > 14 15 In 0.27407359959255 0.03184591288793 0.06935530327916 114.818 > 15 16 In 0.27407359959255 0.46815408711207 0.56935530327916 114.818 > 16 17 In 0.46815408711207 0.56935530327916 0.27407359959255 114.818 > 17 18 In 0.72592640040745 0.96815408711207 0.93064469672084 114.818 > 18 19 In 0.22592640040745 0.96815408711207 0.56935530327916 114.818 > 19 20 In 0.22538002337503 0.72538002337503 0.77461997662497 114.818 > 20 21 In 0.77407359959255 0.03184591288793 0.43064469672084 114.818 > 21 22 In 0.22538002337503 0.77461997662497 0.27461997662497 114.818 > 22 23 In 0.77461997662497 0.27461997662497 0.22538002337502 114.818 > 23 24 In 0.72538002337503 0.72538002337503 0.72538002337503 114.818 > 24 25 In 0.56935530327916 0.22592640040745 0.96815408711207 114.818 > 25 26 In 0.93064469672084 0.77407359959255 0.46815408711207 114.818 > 26 27 In 0.96815408711207 0.93064469672084 0.72592640040745 114.818 > 27 28 In 0.53184591288793 0.43064469672084 0.72592640040745 114.818 > 28 29 In 0.03184591288793 0.06935530327916 0.27407359959255 114.818 > 29 30 In 0.96815408711207 0.56935530327916 0.22592640040745 114.818 > 30 31 In 0.53184591288793 0.06935530327916 0.22592640040745 114.818 > 31 32 In 0.43064469672084 0.72592640040745 0.53184591288793 114.818 > 32 *33 Sn 0.59773667453125 0.90226332546875 0.09773667453125 118.710 > 33 34 Sn 0.90226332546875 0.40226332546875 0.09773667453125 118.710 > 34 35 Sn 0.09773667453125 0.59773667453125 0.90226332546875 118.710 > 35 36 Sn 0.40226332546875 0.40226332546875 0.40226332546875 118.710 > 36 37 Sn 0.09773667453125 0.90226332546875 0.40226332546875 118.710 > 37 38 Sn 0.90226332546875 0.09773667453125 0.59773667453125 118.710 > 38 39 Sn 0.40226332546875 0.09773667453125 0.90226332546875 118.710 > 39 40 Sn 0.59773667453125 0.59773667453125 0.59773667453125 118.710 > 40 *41 Se 0.76733270263915 0.17523472752489 0.93012887383705 78.960 > 41 42 Se 0.17523472752489 0.93012887383705 0.76733270263915 78.960 > 42 43 Se 0.23266729736085 0.82476527247511 0.06987112616295 78.960 > 43 44 Se 0.26733270263915 0.17523472752489 0.56987112616295 78.960 > 44 *45 Se 0.57290500867854 0.42709499132146 0.92709499132146 78.960 > 45 46 Se 0.43012887383705 0.76733270263915 0.32476527247511 78.960 > 46 47 Se 0.76733270263915 0.32476527247511 0.43012887383705 78.960 > 47 48 Se 0.56987112616295 0.23266729736085 0.67523472752489 78.960 > 48 49 Se 0.73266729736085 0.67523472752489 0.93012887383705 78.960 > 49 50 Se 0.93012887383705 0.76733270263915 0.17523472752489 78.960 > 50 51 Se 0.67523472752489 0.56987112616295 0.23266729736085 78.960 > 51 52 Se 0.06987112616295 0.23266729736085 0.82476527247511 78.960 > 52 53 Se 0.42709499132146 0.57290500867854 0.07290500867854 78.960 > 53 54 Se 0.57290500867854 0.07290500867854 0.42709499132146 78.960 > 54 55 Se 0.56987112616295 0.26733270263915 0.17523472752489 78.960 > 55 56 Se 0.32476527247511 0.06987112616295 0.26733270263915 78.960 > 56 57 Se 0.67523472752489 0.93012887383705 0.73266729736085 78.960 > 57 58 Se 0.17523472752489 0.56987112616295 0.26733270263915 78.960 > 58 59 Se 0.07290500867854 0.42709499132146 0.57290500867854 78.960 > 59 60 Se 0.26733270263915 0.32476527247511 0.06987112616295 78.960 > 60 61 Se 0.06987112616295 0.26733270263915 0.32476527247511 78.960 > 61 62 Se 0.43012887383705 0.73266729736085 0.82476527247511 78.960 > 62 63 Se 0.92709499132146 0.57290500867854 0.42709499132146 78.960 > 63 64 Se 0.82476527247511 0.43012887383705 0.73266729736085 78.960 > 64 65 Se 0.07290500867854 0.07290500867854 0.07290500867854 78.960 > 65 66 Se 0.93012887383705 0.73266729736085 0.67523472752489 78.960 > 66 67 Se 0.23266729736085 0.67523472752489 0.56987112616295 78.960 > 67 68 Se 0.82476527247511 0.06987112616295 0.23266729736085 78.960 > 68 69 Se 0.42709499132146 0.92709499132146 0.57290500867854 78.960 > 69 70 Se 0.92709499132146 0.92709499132146 0.92709499132146 78.960 > 70 71 Se 0.32476527247511 0.43012887383705 0.76733270263915 78.960 > 71 72 Se 0.73266729736085 0.82476527247511 0.43012887383705 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.7839404 0.0000000 0.0000000 0.0000000 11.7839404 0.0000000 0.0000000 0.0000000 11.7839404 -------------------------- Born effective charges -------------------------- 1 In 2.3913589 0.1315389 -0.1518106 0.0959061 2.6368105 0.2512817 0.8534194 -0.3075172 2.3337563 2 In 2.3337563 0.8534194 0.3075172 -0.1518106 2.3913589 -0.1315389 -0.2512817 -0.0959061 2.6368105 3 In 2.3913589 0.1315389 -0.1518106 0.0959061 2.6368105 0.2512817 0.8534194 -0.3075172 2.3337563 4 In 2.3337563 -0.8534194 -0.3075172 0.1518106 2.3913589 -0.1315389 0.2512817 -0.0959061 2.6368105 5 In 2.6804307 0.4183455 -0.6374066 -0.6374066 2.6804307 -0.4183455 0.4183455 0.6374066 2.6804307 6 In 2.6804307 0.4183455 0.6374066 -0.6374066 2.6804307 0.4183455 -0.4183455 -0.6374066 2.6804307 7 In 2.3913589 0.1315389 0.1518106 0.0959061 2.6368105 -0.2512817 -0.8534194 0.3075172 2.3337563 8 In 2.6368105 -0.2512817 -0.0959061 0.3075172 2.3337563 0.8534194 -0.1315389 -0.1518106 2.3913589 9 In 2.3337563 -0.8534194 0.3075172 0.1518106 2.3913589 0.1315389 -0.2512817 0.0959061 2.6368105 10 In 2.6368105 0.2512817 0.0959061 -0.3075172 2.3337563 0.8534194 0.1315389 -0.1518106 2.3913589 11 In 2.6804307 -0.4183455 0.6374066 0.6374066 2.6804307 -0.4183455 -0.4183455 0.6374066 2.6804307 12 In 2.3337563 -0.8534194 -0.3075172 0.1518106 2.3913589 -0.1315389 0.2512817 -0.0959061 2.6368105 13 In 2.3337563 0.8534194 -0.3075172 -0.1518106 2.3913589 0.1315389 0.2512817 0.0959061 2.6368105 14 In 2.6804307 0.4183455 0.6374066 -0.6374066 2.6804307 0.4183455 -0.4183455 -0.6374066 2.6804307 15 In 2.3913589 -0.1315389 0.1518106 -0.0959061 2.6368105 0.2512817 -0.8534194 -0.3075172 2.3337563 16 In 2.3913589 0.1315389 0.1518106 0.0959061 2.6368105 -0.2512817 -0.8534194 0.3075172 2.3337563 17 In 2.6368105 -0.2512817 0.0959061 0.3075172 2.3337563 -0.8534194 0.1315389 0.1518106 2.3913589 18 In 2.3913589 -0.1315389 0.1518106 -0.0959061 2.6368105 0.2512817 -0.8534194 -0.3075172 2.3337563 19 In 2.3913589 -0.1315389 -0.1518106 -0.0959061 2.6368105 -0.2512817 0.8534194 0.3075172 2.3337563 20 In 2.6804307 -0.4183455 -0.6374066 0.6374066 2.6804307 0.4183455 0.4183455 -0.6374066 2.6804307 21 In 2.3913589 -0.1315389 -0.1518106 -0.0959061 2.6368105 -0.2512817 0.8534194 0.3075172 2.3337563 22 In 2.6804307 0.4183455 -0.6374066 -0.6374066 2.6804307 -0.4183455 0.4183455 0.6374066 2.6804307 23 In 2.6804307 -0.4183455 -0.6374066 0.6374066 2.6804307 0.4183455 0.4183455 -0.6374066 2.6804307 24 In 2.6804307 -0.4183455 0.6374066 0.6374066 2.6804307 -0.4183455 -0.4183455 0.6374066 2.6804307 25 In 2.3337563 0.8534194 0.3075172 -0.1518106 2.3913589 -0.1315389 -0.2512817 -0.0959061 2.6368105 26 In 2.3337563 0.8534194 -0.3075172 -0.1518106 2.3913589 0.1315389 0.2512817 0.0959061 2.6368105 27 In 2.6368105 0.2512817 -0.0959061 -0.3075172 2.3337563 -0.8534194 -0.1315389 0.1518106 2.3913589 28 In 2.6368105 -0.2512817 0.0959061 0.3075172 2.3337563 -0.8534194 0.1315389 0.1518106 2.3913589 29 In 2.6368105 0.2512817 -0.0959061 -0.3075172 2.3337563 -0.8534194 -0.1315389 0.1518106 2.3913589 30 In 2.6368105 -0.2512817 -0.0959061 0.3075172 2.3337563 0.8534194 -0.1315389 -0.1518106 2.3913589 31 In 2.6368105 0.2512817 0.0959061 -0.3075172 2.3337563 0.8534194 0.1315389 -0.1518106 2.3913589 32 In 2.3337563 -0.8534194 0.3075172 0.1518106 2.3913589 0.1315389 -0.2512817 0.0959061 2.6368105 33 Sn 0.2210152 0.0336528 -0.0360036 0.0360036 0.2210152 0.0336528 -0.0336528 0.0360036 0.2210152 34 Sn 0.2210152 -0.0336528 0.0360036 -0.0360036 0.2210152 0.0336528 0.0336528 0.0360036 0.2210152 35 Sn 0.2210152 -0.0336528 0.0360036 -0.0360036 0.2210152 0.0336528 0.0336528 0.0360036 0.2210152 36 Sn 0.2210152 -0.0336528 -0.0360036 -0.0360036 0.2210152 -0.0336528 -0.0336528 -0.0360036 0.2210152 37 Sn 0.2210152 0.0336528 0.0360036 0.0360036 0.2210152 -0.0336528 0.0336528 -0.0360036 0.2210152 38 Sn 0.2210152 0.0336528 0.0360036 0.0360036 0.2210152 -0.0336528 0.0336528 -0.0360036 0.2210152 39 Sn 0.2210152 0.0336528 -0.0360036 0.0360036 0.2210152 0.0336528 -0.0336528 0.0360036 0.2210152 40 Sn 0.2210152 -0.0336528 -0.0360036 -0.0360036 0.2210152 -0.0336528 -0.0336528 -0.0360036 0.2210152 41 Se -2.5294019 -0.2552342 0.7142097 0.0313428 -2.8912062 0.2934963 0.5586032 0.3862487 -2.6146782 42 Se -2.8912062 0.2934963 0.0313428 0.3862487 -2.6146782 0.5586032 -0.2552342 0.7142097 -2.5294019 43 Se -2.5294019 -0.2552342 0.7142097 0.0313428 -2.8912062 0.2934963 0.5586032 0.3862487 -2.6146782 44 Se -2.5294019 -0.2552342 -0.7142097 0.0313428 -2.8912062 -0.2934963 -0.5586032 -0.3862487 -2.6146782 45 Se -2.2280853 -0.7801742 -0.5976399 -0.5976399 -2.2280853 0.7801742 -0.7801742 0.5976399 -2.2280853 46 Se -2.6146782 0.5586032 -0.3862487 0.7142097 -2.5294019 0.2552342 -0.2934963 -0.0313428 -2.8912062 47 Se -2.5294019 0.2552342 0.7142097 -0.0313428 -2.8912062 -0.2934963 0.5586032 -0.3862487 -2.6146782 48 Se -2.6146782 0.5586032 -0.3862487 0.7142097 -2.5294019 0.2552342 -0.2934963 -0.0313428 -2.8912062 49 Se -2.5294019 0.2552342 -0.7142097 -0.0313428 -2.8912062 0.2934963 -0.5586032 0.3862487 -2.6146782 50 Se -2.6146782 0.5586032 0.3862487 0.7142097 -2.5294019 -0.2552342 0.2934963 0.0313428 -2.8912062 51 Se -2.8912062 -0.2934963 -0.0313428 -0.3862487 -2.6146782 0.5586032 0.2552342 0.7142097 -2.5294019 52 Se -2.6146782 0.5586032 0.3862487 0.7142097 -2.5294019 -0.2552342 0.2934963 0.0313428 -2.8912062 53 Se -2.2280853 -0.7801742 -0.5976399 -0.5976399 -2.2280853 0.7801742 -0.7801742 0.5976399 -2.2280853 54 Se -2.2280853 0.7801742 -0.5976399 0.5976399 -2.2280853 -0.7801742 -0.7801742 -0.5976399 -2.2280853 55 Se -2.6146782 -0.5586032 -0.3862487 -0.7142097 -2.5294019 -0.2552342 -0.2934963 0.0313428 -2.8912062 56 Se -2.8912062 0.2934963 -0.0313428 0.3862487 -2.6146782 -0.5586032 0.2552342 -0.7142097 -2.5294019 57 Se -2.8912062 0.2934963 -0.0313428 0.3862487 -2.6146782 -0.5586032 0.2552342 -0.7142097 -2.5294019 58 Se -2.8912062 -0.2934963 0.0313428 -0.3862487 -2.6146782 -0.5586032 -0.2552342 -0.7142097 -2.5294019 59 Se -2.2280853 -0.7801742 0.5976399 -0.5976399 -2.2280853 -0.7801742 0.7801742 -0.5976399 -2.2280853 60 Se -2.5294019 0.2552342 -0.7142097 -0.0313428 -2.8912062 0.2934963 -0.5586032 0.3862487 -2.6146782 61 Se -2.6146782 -0.5586032 0.3862487 -0.7142097 -2.5294019 0.2552342 0.2934963 -0.0313428 -2.8912062 62 Se -2.6146782 -0.5586032 -0.3862487 -0.7142097 -2.5294019 -0.2552342 -0.2934963 0.0313428 -2.8912062 63 Se -2.2280853 -0.7801742 0.5976399 -0.5976399 -2.2280853 -0.7801742 0.7801742 -0.5976399 -2.2280853 64 Se -2.8912062 -0.2934963 0.0313428 -0.3862487 -2.6146782 -0.5586032 -0.2552342 -0.7142097 -2.5294019 65 Se -2.2280853 0.7801742 0.5976399 0.5976399 -2.2280853 0.7801742 0.7801742 0.5976399 -2.2280853 66 Se -2.6146782 -0.5586032 0.3862487 -0.7142097 -2.5294019 0.2552342 0.2934963 -0.0313428 -2.8912062 67 Se -2.5294019 0.2552342 0.7142097 -0.0313428 -2.8912062 -0.2934963 0.5586032 -0.3862487 -2.6146782 68 Se -2.8912062 0.2934963 0.0313428 0.3862487 -2.6146782 0.5586032 -0.2552342 0.7142097 -2.5294019 69 Se -2.2280853 0.7801742 -0.5976399 0.5976399 -2.2280853 -0.7801742 -0.7801742 -0.5976399 -2.2280853 70 Se -2.2280853 0.7801742 0.5976399 0.5976399 -2.2280853 0.7801742 0.7801742 0.5976399 -2.2280853 71 Se -2.8912062 -0.2934963 -0.0313428 -0.3862487 -2.6146782 0.5586032 0.2552342 0.7142097 -2.5294019 72 Se -2.5294019 -0.2552342 -0.7142097 0.0313428 -2.8912062 -0.2934963 -0.5586032 -0.3862487 -2.6146782 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 138 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 10), data: (648, 28) @ (28, 10) |-- (148, 138), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.721 Solver_block: 200 / 400 - Time: 0.706 Solver_block: 300 / 400 - Time: 0.706 Solver_block: 400 / 400 - Time: 0.710 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.861 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 138 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 10), data: (648, 28) @ (28, 10) |-- (148, 138), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:41:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:41:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.689157449999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.689157449999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689157449999998 Atomic positions (fractional): 1 In 0.22592640040745 0.53184591288793 0.06935530327916 114.818 2 In 0.43064469672084 0.77407359959255 0.03184591288793 114.818 3 In 0.77407359959255 0.46815408711207 0.93064469672084 114.818 4 In 0.93064469672084 0.72592640040745 0.96815408711207 114.818 5 In 0.77461997662497 0.22538002337503 0.72538002337503 114.818 6 In 0.72538002337503 0.77461997662497 0.22538002337502 114.818 7 In 0.72592640040745 0.53184591288793 0.43064469672084 114.818 8 In 0.03184591288793 0.43064469672084 0.77407359959255 114.818 9 In 0.56935530327916 0.27407359959255 0.46815408711207 114.818 10 In 0.46815408711207 0.93064469672084 0.77407359959255 114.818 11 In 0.27461997662498 0.27461997662497 0.27461997662497 114.818 12 In 0.06935530327916 0.27407359959255 0.03184591288793 114.818 13 In 0.06935530327916 0.22592640040745 0.53184591288793 114.818 14 In 0.27461997662498 0.22538002337503 0.77461997662497 114.818 15 In 0.27407359959255 0.03184591288793 0.06935530327916 114.818 16 In 0.27407359959255 0.46815408711207 0.56935530327916 114.818 17 In 0.46815408711207 0.56935530327916 0.27407359959255 114.818 18 In 0.72592640040745 0.96815408711207 0.93064469672084 114.818 19 In 0.22592640040745 0.96815408711207 0.56935530327916 114.818 20 In 0.22538002337503 0.72538002337503 0.77461997662497 114.818 21 In 0.77407359959255 0.03184591288793 0.43064469672084 114.818 22 In 0.22538002337503 0.77461997662497 0.27461997662497 114.818 23 In 0.77461997662497 0.27461997662497 0.22538002337502 114.818 24 In 0.72538002337503 0.72538002337503 0.72538002337503 114.818 25 In 0.56935530327916 0.22592640040745 0.96815408711207 114.818 26 In 0.93064469672084 0.77407359959255 0.46815408711207 114.818 27 In 0.96815408711207 0.93064469672084 0.72592640040745 114.818 28 In 0.53184591288793 0.43064469672084 0.72592640040745 114.818 29 In 0.03184591288793 0.06935530327916 0.27407359959255 114.818 30 In 0.96815408711207 0.56935530327916 0.22592640040745 114.818 31 In 0.53184591288793 0.06935530327916 0.22592640040745 114.818 32 In 0.43064469672084 0.72592640040745 0.53184591288793 114.818 33 Sn 0.59773667453125 0.90226332546875 0.09773667453125 118.710 34 Sn 0.90226332546875 0.40226332546875 0.09773667453125 118.710 35 Sn 0.09773667453125 0.59773667453125 0.90226332546875 118.710 36 Sn 0.40226332546875 0.40226332546875 0.40226332546875 118.710 37 Sn 0.09773667453125 0.90226332546875 0.40226332546875 118.710 38 Sn 0.90226332546875 0.09773667453125 0.59773667453125 118.710 39 Sn 0.40226332546875 0.09773667453125 0.90226332546875 118.710 40 Sn 0.59773667453125 0.59773667453125 0.59773667453125 118.710 41 Se 0.76733270263915 0.17523472752489 0.93012887383705 78.960 42 Se 0.17523472752489 0.93012887383705 0.76733270263915 78.960 43 Se 0.23266729736085 0.82476527247511 0.06987112616295 78.960 44 Se 0.26733270263915 0.17523472752489 0.56987112616295 78.960 45 Se 0.57290500867854 0.42709499132146 0.92709499132146 78.960 46 Se 0.43012887383705 0.76733270263915 0.32476527247511 78.960 47 Se 0.76733270263915 0.32476527247511 0.43012887383705 78.960 48 Se 0.56987112616295 0.23266729736085 0.67523472752489 78.960 49 Se 0.73266729736085 0.67523472752489 0.93012887383705 78.960 50 Se 0.93012887383705 0.76733270263915 0.17523472752489 78.960 51 Se 0.67523472752489 0.56987112616295 0.23266729736085 78.960 52 Se 0.06987112616295 0.23266729736085 0.82476527247511 78.960 53 Se 0.42709499132146 0.57290500867854 0.07290500867854 78.960 54 Se 0.57290500867854 0.07290500867854 0.42709499132146 78.960 55 Se 0.56987112616295 0.26733270263915 0.17523472752489 78.960 56 Se 0.32476527247511 0.06987112616295 0.26733270263915 78.960 57 Se 0.67523472752489 0.93012887383705 0.73266729736085 78.960 58 Se 0.17523472752489 0.56987112616295 0.26733270263915 78.960 59 Se 0.07290500867854 0.42709499132146 0.57290500867854 78.960 60 Se 0.26733270263915 0.32476527247511 0.06987112616295 78.960 61 Se 0.06987112616295 0.26733270263915 0.32476527247511 78.960 62 Se 0.43012887383705 0.73266729736085 0.82476527247511 78.960 63 Se 0.92709499132146 0.57290500867854 0.42709499132146 78.960 64 Se 0.82476527247511 0.43012887383705 0.73266729736085 78.960 65 Se 0.07290500867854 0.07290500867854 0.07290500867854 78.960 66 Se 0.93012887383705 0.73266729736085 0.67523472752489 78.960 67 Se 0.23266729736085 0.67523472752489 0.56987112616295 78.960 68 Se 0.82476527247511 0.06987112616295 0.23266729736085 78.960 69 Se 0.42709499132146 0.92709499132146 0.57290500867854 78.960 70 Se 0.92709499132146 0.92709499132146 0.92709499132146 78.960 71 Se 0.32476527247511 0.43012887383705 0.76733270263915 78.960 72 Se 0.73266729736085 0.82476527247511 0.43012887383705 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.689157449999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.689157449999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689157449999998 Atomic positions (fractional): 1 In 0.22592640040745 0.53184591288793 0.06935530327916 114.818 > 1 2 In 0.43064469672084 0.77407359959255 0.03184591288793 114.818 > 2 3 In 0.77407359959255 0.46815408711207 0.93064469672084 114.818 > 3 4 In 0.93064469672084 0.72592640040745 0.96815408711207 114.818 > 4 5 In 0.77461997662497 0.22538002337503 0.72538002337503 114.818 > 5 6 In 0.72538002337503 0.77461997662497 0.22538002337502 114.818 > 6 7 In 0.72592640040745 0.53184591288793 0.43064469672084 114.818 > 7 8 In 0.03184591288793 0.43064469672084 0.77407359959255 114.818 > 8 9 In 0.56935530327916 0.27407359959255 0.46815408711207 114.818 > 9 10 In 0.46815408711207 0.93064469672084 0.77407359959255 114.818 > 10 11 In 0.27461997662498 0.27461997662497 0.27461997662497 114.818 > 11 12 In 0.06935530327916 0.27407359959255 0.03184591288793 114.818 > 12 13 In 0.06935530327916 0.22592640040745 0.53184591288793 114.818 > 13 14 In 0.27461997662498 0.22538002337503 0.77461997662497 114.818 > 14 15 In 0.27407359959255 0.03184591288793 0.06935530327916 114.818 > 15 16 In 0.27407359959255 0.46815408711207 0.56935530327916 114.818 > 16 17 In 0.46815408711207 0.56935530327916 0.27407359959255 114.818 > 17 18 In 0.72592640040745 0.96815408711207 0.93064469672084 114.818 > 18 19 In 0.22592640040745 0.96815408711207 0.56935530327916 114.818 > 19 20 In 0.22538002337503 0.72538002337503 0.77461997662497 114.818 > 20 21 In 0.77407359959255 0.03184591288793 0.43064469672084 114.818 > 21 22 In 0.22538002337503 0.77461997662497 0.27461997662497 114.818 > 22 23 In 0.77461997662497 0.27461997662497 0.22538002337502 114.818 > 23 24 In 0.72538002337503 0.72538002337503 0.72538002337503 114.818 > 24 25 In 0.56935530327916 0.22592640040745 0.96815408711207 114.818 > 25 26 In 0.93064469672084 0.77407359959255 0.46815408711207 114.818 > 26 27 In 0.96815408711207 0.93064469672084 0.72592640040745 114.818 > 27 28 In 0.53184591288793 0.43064469672084 0.72592640040745 114.818 > 28 29 In 0.03184591288793 0.06935530327916 0.27407359959255 114.818 > 29 30 In 0.96815408711207 0.56935530327916 0.22592640040745 114.818 > 30 31 In 0.53184591288793 0.06935530327916 0.22592640040745 114.818 > 31 32 In 0.43064469672084 0.72592640040745 0.53184591288793 114.818 > 32 33 Sn 0.59773667453125 0.90226332546875 0.09773667453125 118.710 > 33 34 Sn 0.90226332546875 0.40226332546875 0.09773667453125 118.710 > 34 35 Sn 0.09773667453125 0.59773667453125 0.90226332546875 118.710 > 35 36 Sn 0.40226332546875 0.40226332546875 0.40226332546875 118.710 > 36 37 Sn 0.09773667453125 0.90226332546875 0.40226332546875 118.710 > 37 38 Sn 0.90226332546875 0.09773667453125 0.59773667453125 118.710 > 38 39 Sn 0.40226332546875 0.09773667453125 0.90226332546875 118.710 > 39 40 Sn 0.59773667453125 0.59773667453125 0.59773667453125 118.710 > 40 41 Se 0.76733270263915 0.17523472752489 0.93012887383705 78.960 > 41 42 Se 0.17523472752489 0.93012887383705 0.76733270263915 78.960 > 42 43 Se 0.23266729736085 0.82476527247511 0.06987112616295 78.960 > 43 44 Se 0.26733270263915 0.17523472752489 0.56987112616295 78.960 > 44 45 Se 0.57290500867854 0.42709499132146 0.92709499132146 78.960 > 45 46 Se 0.43012887383705 0.76733270263915 0.32476527247511 78.960 > 46 47 Se 0.76733270263915 0.32476527247511 0.43012887383705 78.960 > 47 48 Se 0.56987112616295 0.23266729736085 0.67523472752489 78.960 > 48 49 Se 0.73266729736085 0.67523472752489 0.93012887383705 78.960 > 49 50 Se 0.93012887383705 0.76733270263915 0.17523472752489 78.960 > 50 51 Se 0.67523472752489 0.56987112616295 0.23266729736085 78.960 > 51 52 Se 0.06987112616295 0.23266729736085 0.82476527247511 78.960 > 52 53 Se 0.42709499132146 0.57290500867854 0.07290500867854 78.960 > 53 54 Se 0.57290500867854 0.07290500867854 0.42709499132146 78.960 > 54 55 Se 0.56987112616295 0.26733270263915 0.17523472752489 78.960 > 55 56 Se 0.32476527247511 0.06987112616295 0.26733270263915 78.960 > 56 57 Se 0.67523472752489 0.93012887383705 0.73266729736085 78.960 > 57 58 Se 0.17523472752489 0.56987112616295 0.26733270263915 78.960 > 58 59 Se 0.07290500867854 0.42709499132146 0.57290500867854 78.960 > 59 60 Se 0.26733270263915 0.32476527247511 0.06987112616295 78.960 > 60 61 Se 0.06987112616295 0.26733270263915 0.32476527247511 78.960 > 61 62 Se 0.43012887383705 0.73266729736085 0.82476527247511 78.960 > 62 63 Se 0.92709499132146 0.57290500867854 0.42709499132146 78.960 > 63 64 Se 0.82476527247511 0.43012887383705 0.73266729736085 78.960 > 64 65 Se 0.07290500867854 0.07290500867854 0.07290500867854 78.960 > 65 66 Se 0.93012887383705 0.73266729736085 0.67523472752489 78.960 > 66 67 Se 0.23266729736085 0.67523472752489 0.56987112616295 78.960 > 67 68 Se 0.82476527247511 0.06987112616295 0.23266729736085 78.960 > 68 69 Se 0.42709499132146 0.92709499132146 0.57290500867854 78.960 > 69 70 Se 0.92709499132146 0.92709499132146 0.92709499132146 78.960 > 70 71 Se 0.32476527247511 0.43012887383705 0.76733270263915 78.960 > 71 72 Se 0.73266729736085 0.82476527247511 0.43012887383705 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.7839404 0.0000000 0.0000000 0.0000000 11.7839404 0.0000000 0.0000000 0.0000000 11.7839404 -------------------------- Born effective charges -------------------------- 1 In 2.3913589 0.1315389 -0.1518106 0.0959061 2.6368105 0.2512817 0.8534194 -0.3075172 2.3337563 2 In 2.3337563 0.8534194 0.3075172 -0.1518106 2.3913589 -0.1315389 -0.2512817 -0.0959061 2.6368105 3 In 2.3913589 0.1315389 -0.1518106 0.0959061 2.6368105 0.2512817 0.8534194 -0.3075172 2.3337563 4 In 2.3337563 -0.8534194 -0.3075172 0.1518106 2.3913589 -0.1315389 0.2512817 -0.0959061 2.6368105 5 In 2.6804307 0.4183455 -0.6374066 -0.6374066 2.6804307 -0.4183455 0.4183455 0.6374066 2.6804307 6 In 2.6804307 0.4183455 0.6374066 -0.6374066 2.6804307 0.4183455 -0.4183455 -0.6374066 2.6804307 7 In 2.3913589 0.1315389 0.1518106 0.0959061 2.6368105 -0.2512817 -0.8534194 0.3075172 2.3337563 8 In 2.6368105 -0.2512817 -0.0959061 0.3075172 2.3337563 0.8534194 -0.1315389 -0.1518106 2.3913589 9 In 2.3337563 -0.8534194 0.3075172 0.1518106 2.3913589 0.1315389 -0.2512817 0.0959061 2.6368105 10 In 2.6368105 0.2512817 0.0959061 -0.3075172 2.3337563 0.8534194 0.1315389 -0.1518106 2.3913589 11 In 2.6804307 -0.4183455 0.6374066 0.6374066 2.6804307 -0.4183455 -0.4183455 0.6374066 2.6804307 12 In 2.3337563 -0.8534194 -0.3075172 0.1518106 2.3913589 -0.1315389 0.2512817 -0.0959061 2.6368105 13 In 2.3337563 0.8534194 -0.3075172 -0.1518106 2.3913589 0.1315389 0.2512817 0.0959061 2.6368105 14 In 2.6804307 0.4183455 0.6374066 -0.6374066 2.6804307 0.4183455 -0.4183455 -0.6374066 2.6804307 15 In 2.3913589 -0.1315389 0.1518106 -0.0959061 2.6368105 0.2512817 -0.8534194 -0.3075172 2.3337563 16 In 2.3913589 0.1315389 0.1518106 0.0959061 2.6368105 -0.2512817 -0.8534194 0.3075172 2.3337563 17 In 2.6368105 -0.2512817 0.0959061 0.3075172 2.3337563 -0.8534194 0.1315389 0.1518106 2.3913589 18 In 2.3913589 -0.1315389 0.1518106 -0.0959061 2.6368105 0.2512817 -0.8534194 -0.3075172 2.3337563 19 In 2.3913589 -0.1315389 -0.1518106 -0.0959061 2.6368105 -0.2512817 0.8534194 0.3075172 2.3337563 20 In 2.6804307 -0.4183455 -0.6374066 0.6374066 2.6804307 0.4183455 0.4183455 -0.6374066 2.6804307 21 In 2.3913589 -0.1315389 -0.1518106 -0.0959061 2.6368105 -0.2512817 0.8534194 0.3075172 2.3337563 22 In 2.6804307 0.4183455 -0.6374066 -0.6374066 2.6804307 -0.4183455 0.4183455 0.6374066 2.6804307 23 In 2.6804307 -0.4183455 -0.6374066 0.6374066 2.6804307 0.4183455 0.4183455 -0.6374066 2.6804307 24 In 2.6804307 -0.4183455 0.6374066 0.6374066 2.6804307 -0.4183455 -0.4183455 0.6374066 2.6804307 25 In 2.3337563 0.8534194 0.3075172 -0.1518106 2.3913589 -0.1315389 -0.2512817 -0.0959061 2.6368105 26 In 2.3337563 0.8534194 -0.3075172 -0.1518106 2.3913589 0.1315389 0.2512817 0.0959061 2.6368105 27 In 2.6368105 0.2512817 -0.0959061 -0.3075172 2.3337563 -0.8534194 -0.1315389 0.1518106 2.3913589 28 In 2.6368105 -0.2512817 0.0959061 0.3075172 2.3337563 -0.8534194 0.1315389 0.1518106 2.3913589 29 In 2.6368105 0.2512817 -0.0959061 -0.3075172 2.3337563 -0.8534194 -0.1315389 0.1518106 2.3913589 30 In 2.6368105 -0.2512817 -0.0959061 0.3075172 2.3337563 0.8534194 -0.1315389 -0.1518106 2.3913589 31 In 2.6368105 0.2512817 0.0959061 -0.3075172 2.3337563 0.8534194 0.1315389 -0.1518106 2.3913589 32 In 2.3337563 -0.8534194 0.3075172 0.1518106 2.3913589 0.1315389 -0.2512817 0.0959061 2.6368105 33 Sn 0.2210152 0.0336528 -0.0360036 0.0360036 0.2210152 0.0336528 -0.0336528 0.0360036 0.2210152 34 Sn 0.2210152 -0.0336528 0.0360036 -0.0360036 0.2210152 0.0336528 0.0336528 0.0360036 0.2210152 35 Sn 0.2210152 -0.0336528 0.0360036 -0.0360036 0.2210152 0.0336528 0.0336528 0.0360036 0.2210152 36 Sn 0.2210152 -0.0336528 -0.0360036 -0.0360036 0.2210152 -0.0336528 -0.0336528 -0.0360036 0.2210152 37 Sn 0.2210152 0.0336528 0.0360036 0.0360036 0.2210152 -0.0336528 0.0336528 -0.0360036 0.2210152 38 Sn 0.2210152 0.0336528 0.0360036 0.0360036 0.2210152 -0.0336528 0.0336528 -0.0360036 0.2210152 39 Sn 0.2210152 0.0336528 -0.0360036 0.0360036 0.2210152 0.0336528 -0.0336528 0.0360036 0.2210152 40 Sn 0.2210152 -0.0336528 -0.0360036 -0.0360036 0.2210152 -0.0336528 -0.0336528 -0.0360036 0.2210152 41 Se -2.5294019 -0.2552342 0.7142097 0.0313428 -2.8912062 0.2934963 0.5586032 0.3862487 -2.6146782 42 Se -2.8912062 0.2934963 0.0313428 0.3862487 -2.6146782 0.5586032 -0.2552342 0.7142097 -2.5294019 43 Se -2.5294019 -0.2552342 0.7142097 0.0313428 -2.8912062 0.2934963 0.5586032 0.3862487 -2.6146782 44 Se -2.5294019 -0.2552342 -0.7142097 0.0313428 -2.8912062 -0.2934963 -0.5586032 -0.3862487 -2.6146782 45 Se -2.2280853 -0.7801742 -0.5976399 -0.5976399 -2.2280853 0.7801742 -0.7801742 0.5976399 -2.2280853 46 Se -2.6146782 0.5586032 -0.3862487 0.7142097 -2.5294019 0.2552342 -0.2934963 -0.0313428 -2.8912062 47 Se -2.5294019 0.2552342 0.7142097 -0.0313428 -2.8912062 -0.2934963 0.5586032 -0.3862487 -2.6146782 48 Se -2.6146782 0.5586032 -0.3862487 0.7142097 -2.5294019 0.2552342 -0.2934963 -0.0313428 -2.8912062 49 Se -2.5294019 0.2552342 -0.7142097 -0.0313428 -2.8912062 0.2934963 -0.5586032 0.3862487 -2.6146782 50 Se -2.6146782 0.5586032 0.3862487 0.7142097 -2.5294019 -0.2552342 0.2934963 0.0313428 -2.8912062 51 Se -2.8912062 -0.2934963 -0.0313428 -0.3862487 -2.6146782 0.5586032 0.2552342 0.7142097 -2.5294019 52 Se -2.6146782 0.5586032 0.3862487 0.7142097 -2.5294019 -0.2552342 0.2934963 0.0313428 -2.8912062 53 Se -2.2280853 -0.7801742 -0.5976399 -0.5976399 -2.2280853 0.7801742 -0.7801742 0.5976399 -2.2280853 54 Se -2.2280853 0.7801742 -0.5976399 0.5976399 -2.2280853 -0.7801742 -0.7801742 -0.5976399 -2.2280853 55 Se -2.6146782 -0.5586032 -0.3862487 -0.7142097 -2.5294019 -0.2552342 -0.2934963 0.0313428 -2.8912062 56 Se -2.8912062 0.2934963 -0.0313428 0.3862487 -2.6146782 -0.5586032 0.2552342 -0.7142097 -2.5294019 57 Se -2.8912062 0.2934963 -0.0313428 0.3862487 -2.6146782 -0.5586032 0.2552342 -0.7142097 -2.5294019 58 Se -2.8912062 -0.2934963 0.0313428 -0.3862487 -2.6146782 -0.5586032 -0.2552342 -0.7142097 -2.5294019 59 Se -2.2280853 -0.7801742 0.5976399 -0.5976399 -2.2280853 -0.7801742 0.7801742 -0.5976399 -2.2280853 60 Se -2.5294019 0.2552342 -0.7142097 -0.0313428 -2.8912062 0.2934963 -0.5586032 0.3862487 -2.6146782 61 Se -2.6146782 -0.5586032 0.3862487 -0.7142097 -2.5294019 0.2552342 0.2934963 -0.0313428 -2.8912062 62 Se -2.6146782 -0.5586032 -0.3862487 -0.7142097 -2.5294019 -0.2552342 -0.2934963 0.0313428 -2.8912062 63 Se -2.2280853 -0.7801742 0.5976399 -0.5976399 -2.2280853 -0.7801742 0.7801742 -0.5976399 -2.2280853 64 Se -2.8912062 -0.2934963 0.0313428 -0.3862487 -2.6146782 -0.5586032 -0.2552342 -0.7142097 -2.5294019 65 Se -2.2280853 0.7801742 0.5976399 0.5976399 -2.2280853 0.7801742 0.7801742 0.5976399 -2.2280853 66 Se -2.6146782 -0.5586032 0.3862487 -0.7142097 -2.5294019 0.2552342 0.2934963 -0.0313428 -2.8912062 67 Se -2.5294019 0.2552342 0.7142097 -0.0313428 -2.8912062 -0.2934963 0.5586032 -0.3862487 -2.6146782 68 Se -2.8912062 0.2934963 0.0313428 0.3862487 -2.6146782 0.5586032 -0.2552342 0.7142097 -2.5294019 69 Se -2.2280853 0.7801742 -0.5976399 0.5976399 -2.2280853 -0.7801742 -0.7801742 -0.5976399 -2.2280853 70 Se -2.2280853 0.7801742 0.5976399 0.5976399 -2.2280853 0.7801742 0.7801742 0.5976399 -2.2280853 71 Se -2.8912062 -0.2934963 -0.0313428 -0.3862487 -2.6146782 0.5586032 0.2552342 0.7142097 -2.5294019 72 Se -2.5294019 -0.2552342 -0.7142097 0.0313428 -2.8912062 -0.2934963 -0.5586032 -0.3862487 -2.6146782 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, 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 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:41:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:41:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.689157449999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.689157449999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689157449999998 Atomic positions (fractional): 1 In 0.22592640040745 0.53184591288793 0.06935530327916 114.818 2 In 0.43064469672084 0.77407359959255 0.03184591288793 114.818 3 In 0.77407359959255 0.46815408711207 0.93064469672084 114.818 4 In 0.93064469672084 0.72592640040745 0.96815408711207 114.818 5 In 0.77461997662497 0.22538002337503 0.72538002337503 114.818 6 In 0.72538002337503 0.77461997662497 0.22538002337502 114.818 7 In 0.72592640040745 0.53184591288793 0.43064469672084 114.818 8 In 0.03184591288793 0.43064469672084 0.77407359959255 114.818 9 In 0.56935530327916 0.27407359959255 0.46815408711207 114.818 10 In 0.46815408711207 0.93064469672084 0.77407359959255 114.818 11 In 0.27461997662498 0.27461997662497 0.27461997662497 114.818 12 In 0.06935530327916 0.27407359959255 0.03184591288793 114.818 13 In 0.06935530327916 0.22592640040745 0.53184591288793 114.818 14 In 0.27461997662498 0.22538002337503 0.77461997662497 114.818 15 In 0.27407359959255 0.03184591288793 0.06935530327916 114.818 16 In 0.27407359959255 0.46815408711207 0.56935530327916 114.818 17 In 0.46815408711207 0.56935530327916 0.27407359959255 114.818 18 In 0.72592640040745 0.96815408711207 0.93064469672084 114.818 19 In 0.22592640040745 0.96815408711207 0.56935530327916 114.818 20 In 0.22538002337503 0.72538002337503 0.77461997662497 114.818 21 In 0.77407359959255 0.03184591288793 0.43064469672084 114.818 22 In 0.22538002337503 0.77461997662497 0.27461997662497 114.818 23 In 0.77461997662497 0.27461997662497 0.22538002337502 114.818 24 In 0.72538002337503 0.72538002337503 0.72538002337503 114.818 25 In 0.56935530327916 0.22592640040745 0.96815408711207 114.818 26 In 0.93064469672084 0.77407359959255 0.46815408711207 114.818 27 In 0.96815408711207 0.93064469672084 0.72592640040745 114.818 28 In 0.53184591288793 0.43064469672084 0.72592640040745 114.818 29 In 0.03184591288793 0.06935530327916 0.27407359959255 114.818 30 In 0.96815408711207 0.56935530327916 0.22592640040745 114.818 31 In 0.53184591288793 0.06935530327916 0.22592640040745 114.818 32 In 0.43064469672084 0.72592640040745 0.53184591288793 114.818 33 Sn 0.59773667453125 0.90226332546875 0.09773667453125 118.710 34 Sn 0.90226332546875 0.40226332546875 0.09773667453125 118.710 35 Sn 0.09773667453125 0.59773667453125 0.90226332546875 118.710 36 Sn 0.40226332546875 0.40226332546875 0.40226332546875 118.710 37 Sn 0.09773667453125 0.90226332546875 0.40226332546875 118.710 38 Sn 0.90226332546875 0.09773667453125 0.59773667453125 118.710 39 Sn 0.40226332546875 0.09773667453125 0.90226332546875 118.710 40 Sn 0.59773667453125 0.59773667453125 0.59773667453125 118.710 41 Se 0.76733270263915 0.17523472752489 0.93012887383705 78.960 42 Se 0.17523472752489 0.93012887383705 0.76733270263915 78.960 43 Se 0.23266729736085 0.82476527247511 0.06987112616295 78.960 44 Se 0.26733270263915 0.17523472752489 0.56987112616295 78.960 45 Se 0.57290500867854 0.42709499132146 0.92709499132146 78.960 46 Se 0.43012887383705 0.76733270263915 0.32476527247511 78.960 47 Se 0.76733270263915 0.32476527247511 0.43012887383705 78.960 48 Se 0.56987112616295 0.23266729736085 0.67523472752489 78.960 49 Se 0.73266729736085 0.67523472752489 0.93012887383705 78.960 50 Se 0.93012887383705 0.76733270263915 0.17523472752489 78.960 51 Se 0.67523472752489 0.56987112616295 0.23266729736085 78.960 52 Se 0.06987112616295 0.23266729736085 0.82476527247511 78.960 53 Se 0.42709499132146 0.57290500867854 0.07290500867854 78.960 54 Se 0.57290500867854 0.07290500867854 0.42709499132146 78.960 55 Se 0.56987112616295 0.26733270263915 0.17523472752489 78.960 56 Se 0.32476527247511 0.06987112616295 0.26733270263915 78.960 57 Se 0.67523472752489 0.93012887383705 0.73266729736085 78.960 58 Se 0.17523472752489 0.56987112616295 0.26733270263915 78.960 59 Se 0.07290500867854 0.42709499132146 0.57290500867854 78.960 60 Se 0.26733270263915 0.32476527247511 0.06987112616295 78.960 61 Se 0.06987112616295 0.26733270263915 0.32476527247511 78.960 62 Se 0.43012887383705 0.73266729736085 0.82476527247511 78.960 63 Se 0.92709499132146 0.57290500867854 0.42709499132146 78.960 64 Se 0.82476527247511 0.43012887383705 0.73266729736085 78.960 65 Se 0.07290500867854 0.07290500867854 0.07290500867854 78.960 66 Se 0.93012887383705 0.73266729736085 0.67523472752489 78.960 67 Se 0.23266729736085 0.67523472752489 0.56987112616295 78.960 68 Se 0.82476527247511 0.06987112616295 0.23266729736085 78.960 69 Se 0.42709499132146 0.92709499132146 0.57290500867854 78.960 70 Se 0.92709499132146 0.92709499132146 0.92709499132146 78.960 71 Se 0.32476527247511 0.43012887383705 0.76733270263915 78.960 72 Se 0.73266729736085 0.82476527247511 0.43012887383705 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.689157449999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.689157449999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689157449999998 Atomic positions (fractional): 1 In 0.22592640040745 0.53184591288793 0.06935530327916 114.818 > 1 2 In 0.43064469672084 0.77407359959255 0.03184591288793 114.818 > 2 3 In 0.77407359959255 0.46815408711207 0.93064469672084 114.818 > 3 4 In 0.93064469672084 0.72592640040745 0.96815408711207 114.818 > 4 5 In 0.77461997662497 0.22538002337503 0.72538002337503 114.818 > 5 6 In 0.72538002337503 0.77461997662497 0.22538002337502 114.818 > 6 7 In 0.72592640040745 0.53184591288793 0.43064469672084 114.818 > 7 8 In 0.03184591288793 0.43064469672084 0.77407359959255 114.818 > 8 9 In 0.56935530327916 0.27407359959255 0.46815408711207 114.818 > 9 10 In 0.46815408711207 0.93064469672084 0.77407359959255 114.818 > 10 11 In 0.27461997662498 0.27461997662497 0.27461997662497 114.818 > 11 12 In 0.06935530327916 0.27407359959255 0.03184591288793 114.818 > 12 13 In 0.06935530327916 0.22592640040745 0.53184591288793 114.818 > 13 14 In 0.27461997662498 0.22538002337503 0.77461997662497 114.818 > 14 15 In 0.27407359959255 0.03184591288793 0.06935530327916 114.818 > 15 16 In 0.27407359959255 0.46815408711207 0.56935530327916 114.818 > 16 17 In 0.46815408711207 0.56935530327916 0.27407359959255 114.818 > 17 18 In 0.72592640040745 0.96815408711207 0.93064469672084 114.818 > 18 19 In 0.22592640040745 0.96815408711207 0.56935530327916 114.818 > 19 20 In 0.22538002337503 0.72538002337503 0.77461997662497 114.818 > 20 21 In 0.77407359959255 0.03184591288793 0.43064469672084 114.818 > 21 22 In 0.22538002337503 0.77461997662497 0.27461997662497 114.818 > 22 23 In 0.77461997662497 0.27461997662497 0.22538002337502 114.818 > 23 24 In 0.72538002337503 0.72538002337503 0.72538002337503 114.818 > 24 25 In 0.56935530327916 0.22592640040745 0.96815408711207 114.818 > 25 26 In 0.93064469672084 0.77407359959255 0.46815408711207 114.818 > 26 27 In 0.96815408711207 0.93064469672084 0.72592640040745 114.818 > 27 28 In 0.53184591288793 0.43064469672084 0.72592640040745 114.818 > 28 29 In 0.03184591288793 0.06935530327916 0.27407359959255 114.818 > 29 30 In 0.96815408711207 0.56935530327916 0.22592640040745 114.818 > 30 31 In 0.53184591288793 0.06935530327916 0.22592640040745 114.818 > 31 32 In 0.43064469672084 0.72592640040745 0.53184591288793 114.818 > 32 33 Sn 0.59773667453125 0.90226332546875 0.09773667453125 118.710 > 33 34 Sn 0.90226332546875 0.40226332546875 0.09773667453125 118.710 > 34 35 Sn 0.09773667453125 0.59773667453125 0.90226332546875 118.710 > 35 36 Sn 0.40226332546875 0.40226332546875 0.40226332546875 118.710 > 36 37 Sn 0.09773667453125 0.90226332546875 0.40226332546875 118.710 > 37 38 Sn 0.90226332546875 0.09773667453125 0.59773667453125 118.710 > 38 39 Sn 0.40226332546875 0.09773667453125 0.90226332546875 118.710 > 39 40 Sn 0.59773667453125 0.59773667453125 0.59773667453125 118.710 > 40 41 Se 0.76733270263915 0.17523472752489 0.93012887383705 78.960 > 41 42 Se 0.17523472752489 0.93012887383705 0.76733270263915 78.960 > 42 43 Se 0.23266729736085 0.82476527247511 0.06987112616295 78.960 > 43 44 Se 0.26733270263915 0.17523472752489 0.56987112616295 78.960 > 44 45 Se 0.57290500867854 0.42709499132146 0.92709499132146 78.960 > 45 46 Se 0.43012887383705 0.76733270263915 0.32476527247511 78.960 > 46 47 Se 0.76733270263915 0.32476527247511 0.43012887383705 78.960 > 47 48 Se 0.56987112616295 0.23266729736085 0.67523472752489 78.960 > 48 49 Se 0.73266729736085 0.67523472752489 0.93012887383705 78.960 > 49 50 Se 0.93012887383705 0.76733270263915 0.17523472752489 78.960 > 50 51 Se 0.67523472752489 0.56987112616295 0.23266729736085 78.960 > 51 52 Se 0.06987112616295 0.23266729736085 0.82476527247511 78.960 > 52 53 Se 0.42709499132146 0.57290500867854 0.07290500867854 78.960 > 53 54 Se 0.57290500867854 0.07290500867854 0.42709499132146 78.960 > 54 55 Se 0.56987112616295 0.26733270263915 0.17523472752489 78.960 > 55 56 Se 0.32476527247511 0.06987112616295 0.26733270263915 78.960 > 56 57 Se 0.67523472752489 0.93012887383705 0.73266729736085 78.960 > 57 58 Se 0.17523472752489 0.56987112616295 0.26733270263915 78.960 > 58 59 Se 0.07290500867854 0.42709499132146 0.57290500867854 78.960 > 59 60 Se 0.26733270263915 0.32476527247511 0.06987112616295 78.960 > 60 61 Se 0.06987112616295 0.26733270263915 0.32476527247511 78.960 > 61 62 Se 0.43012887383705 0.73266729736085 0.82476527247511 78.960 > 62 63 Se 0.92709499132146 0.57290500867854 0.42709499132146 78.960 > 63 64 Se 0.82476527247511 0.43012887383705 0.73266729736085 78.960 > 64 65 Se 0.07290500867854 0.07290500867854 0.07290500867854 78.960 > 65 66 Se 0.93012887383705 0.73266729736085 0.67523472752489 78.960 > 66 67 Se 0.23266729736085 0.67523472752489 0.56987112616295 78.960 > 67 68 Se 0.82476527247511 0.06987112616295 0.23266729736085 78.960 > 68 69 Se 0.42709499132146 0.92709499132146 0.57290500867854 78.960 > 69 70 Se 0.92709499132146 0.92709499132146 0.92709499132146 78.960 > 70 71 Se 0.32476527247511 0.43012887383705 0.76733270263915 78.960 > 71 72 Se 0.73266729736085 0.82476527247511 0.43012887383705 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.7839404 0.0000000 0.0000000 0.0000000 11.7839404 0.0000000 0.0000000 0.0000000 11.7839404 -------------------------- Born effective charges -------------------------- 1 In 2.3913589 0.1315389 -0.1518106 0.0959061 2.6368105 0.2512817 0.8534194 -0.3075172 2.3337563 2 In 2.3337563 0.8534194 0.3075172 -0.1518106 2.3913589 -0.1315389 -0.2512817 -0.0959061 2.6368105 3 In 2.3913589 0.1315389 -0.1518106 0.0959061 2.6368105 0.2512817 0.8534194 -0.3075172 2.3337563 4 In 2.3337563 -0.8534194 -0.3075172 0.1518106 2.3913589 -0.1315389 0.2512817 -0.0959061 2.6368105 5 In 2.6804307 0.4183455 -0.6374066 -0.6374066 2.6804307 -0.4183455 0.4183455 0.6374066 2.6804307 6 In 2.6804307 0.4183455 0.6374066 -0.6374066 2.6804307 0.4183455 -0.4183455 -0.6374066 2.6804307 7 In 2.3913589 0.1315389 0.1518106 0.0959061 2.6368105 -0.2512817 -0.8534194 0.3075172 2.3337563 8 In 2.6368105 -0.2512817 -0.0959061 0.3075172 2.3337563 0.8534194 -0.1315389 -0.1518106 2.3913589 9 In 2.3337563 -0.8534194 0.3075172 0.1518106 2.3913589 0.1315389 -0.2512817 0.0959061 2.6368105 10 In 2.6368105 0.2512817 0.0959061 -0.3075172 2.3337563 0.8534194 0.1315389 -0.1518106 2.3913589 11 In 2.6804307 -0.4183455 0.6374066 0.6374066 2.6804307 -0.4183455 -0.4183455 0.6374066 2.6804307 12 In 2.3337563 -0.8534194 -0.3075172 0.1518106 2.3913589 -0.1315389 0.2512817 -0.0959061 2.6368105 13 In 2.3337563 0.8534194 -0.3075172 -0.1518106 2.3913589 0.1315389 0.2512817 0.0959061 2.6368105 14 In 2.6804307 0.4183455 0.6374066 -0.6374066 2.6804307 0.4183455 -0.4183455 -0.6374066 2.6804307 15 In 2.3913589 -0.1315389 0.1518106 -0.0959061 2.6368105 0.2512817 -0.8534194 -0.3075172 2.3337563 16 In 2.3913589 0.1315389 0.1518106 0.0959061 2.6368105 -0.2512817 -0.8534194 0.3075172 2.3337563 17 In 2.6368105 -0.2512817 0.0959061 0.3075172 2.3337563 -0.8534194 0.1315389 0.1518106 2.3913589 18 In 2.3913589 -0.1315389 0.1518106 -0.0959061 2.6368105 0.2512817 -0.8534194 -0.3075172 2.3337563 19 In 2.3913589 -0.1315389 -0.1518106 -0.0959061 2.6368105 -0.2512817 0.8534194 0.3075172 2.3337563 20 In 2.6804307 -0.4183455 -0.6374066 0.6374066 2.6804307 0.4183455 0.4183455 -0.6374066 2.6804307 21 In 2.3913589 -0.1315389 -0.1518106 -0.0959061 2.6368105 -0.2512817 0.8534194 0.3075172 2.3337563 22 In 2.6804307 0.4183455 -0.6374066 -0.6374066 2.6804307 -0.4183455 0.4183455 0.6374066 2.6804307 23 In 2.6804307 -0.4183455 -0.6374066 0.6374066 2.6804307 0.4183455 0.4183455 -0.6374066 2.6804307 24 In 2.6804307 -0.4183455 0.6374066 0.6374066 2.6804307 -0.4183455 -0.4183455 0.6374066 2.6804307 25 In 2.3337563 0.8534194 0.3075172 -0.1518106 2.3913589 -0.1315389 -0.2512817 -0.0959061 2.6368105 26 In 2.3337563 0.8534194 -0.3075172 -0.1518106 2.3913589 0.1315389 0.2512817 0.0959061 2.6368105 27 In 2.6368105 0.2512817 -0.0959061 -0.3075172 2.3337563 -0.8534194 -0.1315389 0.1518106 2.3913589 28 In 2.6368105 -0.2512817 0.0959061 0.3075172 2.3337563 -0.8534194 0.1315389 0.1518106 2.3913589 29 In 2.6368105 0.2512817 -0.0959061 -0.3075172 2.3337563 -0.8534194 -0.1315389 0.1518106 2.3913589 30 In 2.6368105 -0.2512817 -0.0959061 0.3075172 2.3337563 0.8534194 -0.1315389 -0.1518106 2.3913589 31 In 2.6368105 0.2512817 0.0959061 -0.3075172 2.3337563 0.8534194 0.1315389 -0.1518106 2.3913589 32 In 2.3337563 -0.8534194 0.3075172 0.1518106 2.3913589 0.1315389 -0.2512817 0.0959061 2.6368105 33 Sn 0.2210152 0.0336528 -0.0360036 0.0360036 0.2210152 0.0336528 -0.0336528 0.0360036 0.2210152 34 Sn 0.2210152 -0.0336528 0.0360036 -0.0360036 0.2210152 0.0336528 0.0336528 0.0360036 0.2210152 35 Sn 0.2210152 -0.0336528 0.0360036 -0.0360036 0.2210152 0.0336528 0.0336528 0.0360036 0.2210152 36 Sn 0.2210152 -0.0336528 -0.0360036 -0.0360036 0.2210152 -0.0336528 -0.0336528 -0.0360036 0.2210152 37 Sn 0.2210152 0.0336528 0.0360036 0.0360036 0.2210152 -0.0336528 0.0336528 -0.0360036 0.2210152 38 Sn 0.2210152 0.0336528 0.0360036 0.0360036 0.2210152 -0.0336528 0.0336528 -0.0360036 0.2210152 39 Sn 0.2210152 0.0336528 -0.0360036 0.0360036 0.2210152 0.0336528 -0.0336528 0.0360036 0.2210152 40 Sn 0.2210152 -0.0336528 -0.0360036 -0.0360036 0.2210152 -0.0336528 -0.0336528 -0.0360036 0.2210152 41 Se -2.5294019 -0.2552342 0.7142097 0.0313428 -2.8912062 0.2934963 0.5586032 0.3862487 -2.6146782 42 Se -2.8912062 0.2934963 0.0313428 0.3862487 -2.6146782 0.5586032 -0.2552342 0.7142097 -2.5294019 43 Se -2.5294019 -0.2552342 0.7142097 0.0313428 -2.8912062 0.2934963 0.5586032 0.3862487 -2.6146782 44 Se -2.5294019 -0.2552342 -0.7142097 0.0313428 -2.8912062 -0.2934963 -0.5586032 -0.3862487 -2.6146782 45 Se -2.2280853 -0.7801742 -0.5976399 -0.5976399 -2.2280853 0.7801742 -0.7801742 0.5976399 -2.2280853 46 Se -2.6146782 0.5586032 -0.3862487 0.7142097 -2.5294019 0.2552342 -0.2934963 -0.0313428 -2.8912062 47 Se -2.5294019 0.2552342 0.7142097 -0.0313428 -2.8912062 -0.2934963 0.5586032 -0.3862487 -2.6146782 48 Se -2.6146782 0.5586032 -0.3862487 0.7142097 -2.5294019 0.2552342 -0.2934963 -0.0313428 -2.8912062 49 Se -2.5294019 0.2552342 -0.7142097 -0.0313428 -2.8912062 0.2934963 -0.5586032 0.3862487 -2.6146782 50 Se -2.6146782 0.5586032 0.3862487 0.7142097 -2.5294019 -0.2552342 0.2934963 0.0313428 -2.8912062 51 Se -2.8912062 -0.2934963 -0.0313428 -0.3862487 -2.6146782 0.5586032 0.2552342 0.7142097 -2.5294019 52 Se -2.6146782 0.5586032 0.3862487 0.7142097 -2.5294019 -0.2552342 0.2934963 0.0313428 -2.8912062 53 Se -2.2280853 -0.7801742 -0.5976399 -0.5976399 -2.2280853 0.7801742 -0.7801742 0.5976399 -2.2280853 54 Se -2.2280853 0.7801742 -0.5976399 0.5976399 -2.2280853 -0.7801742 -0.7801742 -0.5976399 -2.2280853 55 Se -2.6146782 -0.5586032 -0.3862487 -0.7142097 -2.5294019 -0.2552342 -0.2934963 0.0313428 -2.8912062 56 Se -2.8912062 0.2934963 -0.0313428 0.3862487 -2.6146782 -0.5586032 0.2552342 -0.7142097 -2.5294019 57 Se -2.8912062 0.2934963 -0.0313428 0.3862487 -2.6146782 -0.5586032 0.2552342 -0.7142097 -2.5294019 58 Se -2.8912062 -0.2934963 0.0313428 -0.3862487 -2.6146782 -0.5586032 -0.2552342 -0.7142097 -2.5294019 59 Se -2.2280853 -0.7801742 0.5976399 -0.5976399 -2.2280853 -0.7801742 0.7801742 -0.5976399 -2.2280853 60 Se -2.5294019 0.2552342 -0.7142097 -0.0313428 -2.8912062 0.2934963 -0.5586032 0.3862487 -2.6146782 61 Se -2.6146782 -0.5586032 0.3862487 -0.7142097 -2.5294019 0.2552342 0.2934963 -0.0313428 -2.8912062 62 Se -2.6146782 -0.5586032 -0.3862487 -0.7142097 -2.5294019 -0.2552342 -0.2934963 0.0313428 -2.8912062 63 Se -2.2280853 -0.7801742 0.5976399 -0.5976399 -2.2280853 -0.7801742 0.7801742 -0.5976399 -2.2280853 64 Se -2.8912062 -0.2934963 0.0313428 -0.3862487 -2.6146782 -0.5586032 -0.2552342 -0.7142097 -2.5294019 65 Se -2.2280853 0.7801742 0.5976399 0.5976399 -2.2280853 0.7801742 0.7801742 0.5976399 -2.2280853 66 Se -2.6146782 -0.5586032 0.3862487 -0.7142097 -2.5294019 0.2552342 0.2934963 -0.0313428 -2.8912062 67 Se -2.5294019 0.2552342 0.7142097 -0.0313428 -2.8912062 -0.2934963 0.5586032 -0.3862487 -2.6146782 68 Se -2.8912062 0.2934963 0.0313428 0.3862487 -2.6146782 0.5586032 -0.2552342 0.7142097 -2.5294019 69 Se -2.2280853 0.7801742 -0.5976399 0.5976399 -2.2280853 -0.7801742 -0.7801742 -0.5976399 -2.2280853 70 Se -2.2280853 0.7801742 0.5976399 0.5976399 -2.2280853 0.7801742 0.7801742 0.5976399 -2.2280853 71 Se -2.8912062 -0.2934963 -0.0313428 -0.3862487 -2.6146782 0.5586032 0.2552342 0.7142097 -2.5294019 72 Se -2.5294019 -0.2552342 -0.7142097 0.0313428 -2.8912062 -0.2934963 -0.5586032 -0.3862487 -2.6146782 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.33, Number of G-points: 305, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.607 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.707 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.823 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.975 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.118 ( 0.000 0.000 0.000) 0.000 6.118 ( 0.000 0.000 0.000) 0.000 6.118 ( 0.000 0.000 0.000) 0.000 6.248 ( 0.000 0.000 0.000) 0.000 6.248 ( 0.000 0.000 0.000) 0.000 6.248 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 15.870 0.000 0.000) 15.870 0.326 ( 16.115 0.000 0.000) 16.115 0.568 ( 26.446 0.000 0.000) 26.446 0.874 ( -9.975 0.000 0.000) 9.975 0.882 ( -11.697 0.000 0.000) 11.697 0.987 ( 0.771 0.000 0.000) 0.771 1.033 ( -0.349 0.000 0.000) 0.349 1.041 ( 4.595 0.000 0.000) 4.595 1.045 ( 0.690 0.000 0.000) 0.690 1.089 ( 0.939 0.000 0.000) 0.939 1.096 ( -2.173 0.000 0.000) 2.173 1.103 ( 1.412 0.000 0.000) 1.412 1.134 ( 3.534 0.000 0.000) 3.534 1.138 ( -2.157 0.000 0.000) 2.157 1.160 ( 0.365 0.000 0.000) 0.365 1.162 ( -3.912 0.000 0.000) 3.912 1.177 ( 1.779 0.000 0.000) 1.779 1.179 ( -0.641 0.000 0.000) 0.641 1.222 ( 2.836 0.000 0.000) 2.836 1.229 ( -0.743 0.000 0.000) 0.743 1.262 ( 2.987 0.000 0.000) 2.987 1.276 ( 2.830 0.000 0.000) 2.830 1.278 ( 0.432 0.000 0.000) 0.432 1.285 ( -3.351 0.000 0.000) 3.351 1.328 ( 1.713 0.000 0.000) 1.713 1.331 ( -3.998 0.000 0.000) 3.998 1.332 ( -1.856 0.000 0.000) 1.856 1.349 ( -0.654 0.000 0.000) 0.654 1.366 ( -0.813 0.000 0.000) 0.813 1.369 ( -1.190 0.000 0.000) 1.190 1.378 ( -0.203 0.000 0.000) 0.203 1.398 ( 0.278 0.000 0.000) 0.278 1.402 ( 2.278 0.000 0.000) 2.278 1.402 ( -1.530 0.000 0.000) 1.530 1.428 ( 0.529 0.000 0.000) 0.529 1.448 ( 1.046 0.000 0.000) 1.046 1.477 ( -0.338 0.000 0.000) 0.338 1.480 ( -0.445 0.000 0.000) 0.445 1.481 ( 2.566 0.000 0.000) 2.566 1.498 ( 0.589 0.000 0.000) 0.589 1.501 ( -1.858 0.000 0.000) 1.858 1.512 ( 4.773 0.000 0.000) 4.773 1.518 ( 1.631 0.000 0.000) 1.631 1.536 ( 1.210 0.000 0.000) 1.210 1.565 ( -3.575 0.000 0.000) 3.575 1.573 ( -1.450 0.000 0.000) 1.450 1.575 ( -2.233 0.000 0.000) 2.233 1.593 ( 5.377 0.000 0.000) 5.377 1.626 ( 0.616 0.000 0.000) 0.616 1.647 ( -2.313 0.000 0.000) 2.313 1.683 ( -2.819 0.000 0.000) 2.819 1.708 ( -0.553 0.000 0.000) 0.553 1.718 ( 0.806 0.000 0.000) 0.806 1.744 ( -0.362 0.000 0.000) 0.362 1.766 ( 0.881 0.000 0.000) 0.881 1.777 ( -1.233 0.000 0.000) 1.233 1.789 ( 2.324 0.000 0.000) 2.324 1.806 ( 1.844 0.000 0.000) 1.844 1.860 ( -7.414 0.000 0.000) 7.414 1.918 ( -4.048 0.000 0.000) 4.048 1.920 ( -4.242 0.000 0.000) 4.242 1.951 ( -3.554 0.000 0.000) 3.554 1.953 ( -4.945 0.000 0.000) 4.945 1.958 ( -2.462 0.000 0.000) 2.462 2.028 ( 1.560 0.000 0.000) 1.560 2.043 ( 2.147 0.000 0.000) 2.147 2.078 ( 1.987 0.000 0.000) 1.987 2.088 ( 0.816 0.000 0.000) 0.816 2.130 ( -0.034 0.000 0.000) 0.034 2.137 ( 0.928 0.000 0.000) 0.928 2.152 ( 2.700 0.000 0.000) 2.700 2.171 ( -3.616 0.000 0.000) 3.616 2.179 ( 0.640 0.000 0.000) 0.640 2.181 ( -2.145 0.000 0.000) 2.145 2.228 ( 0.476 0.000 0.000) 0.476 2.245 ( -0.968 0.000 0.000) 0.968 2.248 ( -1.790 0.000 0.000) 1.790 2.253 ( -0.462 0.000 0.000) 0.462 2.256 ( 1.518 0.000 0.000) 1.518 2.261 ( -1.511 0.000 0.000) 1.511 2.274 ( -2.655 0.000 0.000) 2.655 2.288 ( 0.880 0.000 0.000) 0.880 2.304 ( 1.876 0.000 0.000) 1.876 2.331 ( 1.287 0.000 0.000) 1.287 2.428 ( 6.599 0.000 0.000) 6.599 2.638 ( -2.547 0.000 0.000) 2.547 2.661 ( 0.644 0.000 0.000) 0.644 2.662 ( 0.662 0.000 0.000) 0.662 2.994 ( -2.419 0.000 0.000) 2.419 2.995 ( -2.390 0.000 0.000) 2.390 3.037 ( 1.619 0.000 0.000) 1.619 3.133 ( -3.584 0.000 0.000) 3.584 3.165 ( 2.408 0.000 0.000) 2.408 3.205 ( 1.130 0.000 0.000) 1.130 3.214 ( 2.092 0.000 0.000) 2.092 3.279 ( 0.090 0.000 0.000) 0.090 3.850 ( -0.418 0.000 0.000) 0.418 3.872 ( -0.655 0.000 0.000) 0.655 3.889 ( -0.889 0.000 0.000) 0.889 3.934 ( -1.789 0.000 0.000) 1.789 3.960 ( 3.801 0.000 0.000) 3.801 3.979 ( 3.272 0.000 0.000) 3.272 4.019 ( -0.441 0.000 0.000) 0.441 4.083 ( -1.091 0.000 0.000) 1.091 4.188 ( -0.140 0.000 0.000) 0.140 4.191 ( 0.147 0.000 0.000) 0.147 4.198 ( 0.699 0.000 0.000) 0.699 4.219 ( -0.031 0.000 0.000) 0.031 4.223 ( -0.112 0.000 0.000) 0.112 4.231 ( -0.980 0.000 0.000) 0.980 4.248 ( -0.208 0.000 0.000) 0.208 4.267 ( -1.364 0.000 0.000) 1.364 4.300 ( 0.332 0.000 0.000) 0.332 4.318 ( 1.360 0.000 0.000) 1.360 4.323 ( 0.857 0.000 0.000) 0.857 4.327 ( 1.319 0.000 0.000) 1.319 4.339 ( 1.501 0.000 0.000) 1.501 4.391 ( -1.201 0.000 0.000) 1.201 4.393 ( -0.632 0.000 0.000) 0.632 4.405 ( 0.001 0.000 0.000) 0.001 4.813 ( 0.270 0.000 0.000) 0.270 4.814 ( 0.460 0.000 0.000) 0.460 4.825 ( -0.449 0.000 0.000) 0.449 4.851 ( -0.412 0.000 0.000) 0.412 4.872 ( 0.928 0.000 0.000) 0.928 4.874 ( -1.996 0.000 0.000) 1.996 4.883 ( -1.547 0.000 0.000) 1.547 4.890 ( 0.190 0.000 0.000) 0.190 4.913 ( -1.404 0.000 0.000) 1.404 4.941 ( -1.370 0.000 0.000) 1.370 4.950 ( 0.904 0.000 0.000) 0.904 4.969 ( 0.912 0.000 0.000) 0.912 4.985 ( 0.907 0.000 0.000) 0.907 4.989 ( -0.576 0.000 0.000) 0.576 5.001 ( 2.324 0.000 0.000) 2.324 5.013 ( 1.107 0.000 0.000) 1.107 5.050 ( 0.705 0.000 0.000) 0.705 5.055 ( 1.005 0.000 0.000) 1.005 5.067 ( 0.603 0.000 0.000) 0.603 5.073 ( -0.502 0.000 0.000) 0.502 5.076 ( -0.000 0.000 0.000) 0.000 5.087 ( 0.666 0.000 0.000) 0.666 5.100 ( -0.942 0.000 0.000) 0.942 5.104 ( -0.948 0.000 0.000) 0.948 5.118 ( 0.755 0.000 0.000) 0.755 5.122 ( 0.299 0.000 0.000) 0.299 5.129 ( -0.874 0.000 0.000) 0.874 5.141 ( 0.115 0.000 0.000) 0.115 5.144 ( 1.539 0.000 0.000) 1.539 5.157 ( 0.103 0.000 0.000) 0.103 5.158 ( 0.212 0.000 0.000) 0.212 5.162 ( 0.680 0.000 0.000) 0.680 5.231 ( -0.493 0.000 0.000) 0.493 5.255 ( -0.018 0.000 0.000) 0.018 5.256 ( -0.608 0.000 0.000) 0.608 5.316 ( -1.953 0.000 0.000) 1.953 5.355 ( -0.801 0.000 0.000) 0.801 5.357 ( -0.677 0.000 0.000) 0.677 5.362 ( -0.178 0.000 0.000) 0.178 5.364 ( -0.132 0.000 0.000) 0.132 5.424 ( 1.042 0.000 0.000) 1.042 5.476 ( -1.201 0.000 0.000) 1.201 5.494 ( -0.166 0.000 0.000) 0.166 5.507 ( -0.430 0.000 0.000) 0.430 5.519 ( 0.736 0.000 0.000) 0.736 5.522 ( 2.043 0.000 0.000) 2.043 5.544 ( 2.881 0.000 0.000) 2.881 5.552 ( 0.679 0.000 0.000) 0.679 5.577 ( -0.221 0.000 0.000) 0.221 5.579 ( 2.506 0.000 0.000) 2.506 5.585 ( 1.211 0.000 0.000) 1.211 5.614 ( 0.437 0.000 0.000) 0.437 5.624 ( 1.407 0.000 0.000) 1.407 5.628 ( -0.532 0.000 0.000) 0.532 5.637 ( 0.718 0.000 0.000) 0.718 5.642 ( 1.030 0.000 0.000) 1.030 5.650 ( -1.851 0.000 0.000) 1.851 5.662 ( -0.914 0.000 0.000) 0.914 5.685 ( 1.231 0.000 0.000) 1.231 5.692 ( 2.433 0.000 0.000) 2.433 5.719 ( 0.640 0.000 0.000) 0.640 5.766 ( -3.006 0.000 0.000) 3.006 5.771 ( -1.312 0.000 0.000) 1.312 5.780 ( -2.296 0.000 0.000) 2.296 5.800 ( -1.625 0.000 0.000) 1.625 5.806 ( -3.434 0.000 0.000) 3.434 5.848 ( 1.994 0.000 0.000) 1.994 5.891 ( 0.295 0.000 0.000) 0.295 5.891 ( 0.214 0.000 0.000) 0.214 5.899 ( -0.109 0.000 0.000) 0.109 5.921 ( -1.089 0.000 0.000) 1.089 5.930 ( -0.499 0.000 0.000) 0.499 5.932 ( 0.061 0.000 0.000) 0.061 5.989 ( 1.345 0.000 0.000) 1.345 6.024 ( -3.271 0.000 0.000) 3.271 6.053 ( -1.297 0.000 0.000) 1.297 6.076 ( 0.729 0.000 0.000) 0.729 6.114 ( -0.579 0.000 0.000) 0.579 6.142 ( 1.700 0.000 0.000) 1.700 6.145 ( 1.669 0.000 0.000) 1.669 6.244 ( -0.094 0.000 0.000) 0.094 6.248 ( 0.159 0.000 0.000) 0.159 6.253 ( 0.502 0.000 0.000) 0.502 6.256 ( -0.293 0.000 0.000) 0.293 6.269 ( 0.958 0.000 0.000) 0.958 6.301 ( 0.070 0.000 0.000) 0.070 6.305 ( -0.221 0.000 0.000) 0.221 6.310 ( 0.481 0.000 0.000) 0.481 6.317 ( 1.135 0.000 0.000) 1.135 6.347 ( -1.443 0.000 0.000) 1.443 6.355 ( -0.117 0.000 0.000) 0.117 6.358 ( -0.323 0.000 0.000) 0.323 6.398 ( -1.536 0.000 0.000) 1.536 6.406 ( -1.017 0.000 0.000) 1.017 6.428 ( 0.979 0.000 0.000) 0.979 6.475 ( -0.960 0.000 0.000) 0.960 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -14.596 0.000 0.000) 14.596 0.619 ( 14.596 0.000 0.000) 14.596 0.626 ( -14.008 0.000 0.000) 14.008 0.626 ( 14.008 0.000 0.000) 14.008 0.994 ( -13.701 0.000 0.000) 13.701 0.994 ( 13.701 0.000 0.000) 13.701 1.017 ( -1.823 0.000 0.000) 1.823 1.017 ( 1.823 0.000 0.000) 1.823 1.073 ( -2.069 0.000 0.000) 2.069 1.073 ( 2.069 0.000 0.000) 2.069 1.094 ( -0.331 0.000 0.000) 0.331 1.094 ( 0.331 0.000 0.000) 0.331 1.117 ( -4.913 0.000 0.000) 4.913 1.117 ( 4.913 0.000 0.000) 4.913 1.170 ( -2.458 0.000 0.000) 2.458 1.170 ( 2.458 0.000 0.000) 2.458 1.177 ( -1.341 0.000 0.000) 1.341 1.177 ( 1.341 0.000 0.000) 1.341 1.208 ( -4.356 0.000 0.000) 4.356 1.208 ( 4.356 0.000 0.000) 4.356 1.281 ( -2.972 0.000 0.000) 2.972 1.281 ( 2.972 0.000 0.000) 2.972 1.311 ( -0.611 0.000 0.000) 0.611 1.311 ( 0.611 0.000 0.000) 0.611 1.323 ( -5.458 0.000 0.000) 5.458 1.323 ( 5.458 0.000 0.000) 5.458 1.329 ( -2.168 0.000 0.000) 2.168 1.329 ( 2.168 0.000 0.000) 2.168 1.363 ( -1.904 0.000 0.000) 1.904 1.363 ( 1.904 0.000 0.000) 1.904 1.395 ( -1.332 0.000 0.000) 1.332 1.395 ( 1.332 0.000 0.000) 1.332 1.404 ( -5.961 0.000 0.000) 5.961 1.404 ( 5.961 0.000 0.000) 5.961 1.442 ( -3.347 0.000 0.000) 3.347 1.442 ( 3.347 0.000 0.000) 3.347 1.466 ( -0.471 0.000 0.000) 0.471 1.466 ( 0.471 0.000 0.000) 0.471 1.514 ( -3.911 0.000 0.000) 3.911 1.514 ( 3.911 0.000 0.000) 3.911 1.528 ( -0.657 0.000 0.000) 0.657 1.528 ( 0.657 0.000 0.000) 0.657 1.530 ( -1.616 0.000 0.000) 1.616 1.530 ( 1.616 0.000 0.000) 1.616 1.549 ( -0.005 0.000 0.000) 0.005 1.549 ( 0.005 0.000 0.000) 0.005 1.566 ( -2.780 0.000 0.000) 2.780 1.566 ( 2.780 0.000 0.000) 2.780 1.645 ( -0.922 0.000 0.000) 0.922 1.645 ( 0.922 0.000 0.000) 0.922 1.696 ( -0.992 0.000 0.000) 0.992 1.696 ( 0.992 0.000 0.000) 0.992 1.743 ( -0.252 0.000 0.000) 0.252 1.743 ( 0.252 0.000 0.000) 0.252 1.749 ( -0.629 0.000 0.000) 0.629 1.749 ( 0.629 0.000 0.000) 0.629 1.803 ( -0.749 0.000 0.000) 0.749 1.803 ( 0.749 0.000 0.000) 0.749 1.811 ( -5.072 0.000 0.000) 5.072 1.811 ( 5.072 0.000 0.000) 5.072 1.887 ( -1.673 0.000 0.000) 1.673 1.887 ( 1.673 0.000 0.000) 1.673 1.925 ( -0.551 0.000 0.000) 0.551 1.925 ( 0.551 0.000 0.000) 0.551 2.059 ( -1.307 0.000 0.000) 1.307 2.059 ( 1.307 0.000 0.000) 1.307 2.107 ( -1.905 0.000 0.000) 1.905 2.107 ( 1.905 0.000 0.000) 1.905 2.131 ( -0.847 0.000 0.000) 0.847 2.131 ( 0.847 0.000 0.000) 0.847 2.155 ( -3.012 0.000 0.000) 3.012 2.155 ( 3.012 0.000 0.000) 3.012 2.203 ( -1.074 0.000 0.000) 1.074 2.203 ( 1.074 0.000 0.000) 1.074 2.207 ( -2.396 0.000 0.000) 2.396 2.207 ( 2.396 0.000 0.000) 2.396 2.235 ( -0.893 0.000 0.000) 0.893 2.235 ( 0.893 0.000 0.000) 0.893 2.243 ( -0.322 0.000 0.000) 0.322 2.243 ( 0.322 0.000 0.000) 0.322 2.289 ( -0.839 0.000 0.000) 0.839 2.289 ( 0.839 0.000 0.000) 0.839 2.337 ( -0.903 0.000 0.000) 0.903 2.337 ( 0.903 0.000 0.000) 0.903 2.551 ( -5.693 0.000 0.000) 5.693 2.551 ( 5.693 0.000 0.000) 5.693 2.670 ( -0.032 0.000 0.000) 0.032 2.670 ( 0.032 0.000 0.000) 0.032 2.966 ( -0.057 0.000 0.000) 0.057 2.966 ( 0.057 0.000 0.000) 0.057 3.078 ( -2.150 0.000 0.000) 2.150 3.078 ( 2.150 0.000 0.000) 2.150 3.205 ( -1.243 0.000 0.000) 1.243 3.205 ( 1.243 0.000 0.000) 1.243 3.256 ( -2.046 0.000 0.000) 2.046 3.256 ( 2.046 0.000 0.000) 2.046 3.873 ( -0.616 0.000 0.000) 0.616 3.873 ( 0.616 0.000 0.000) 0.616 3.881 ( -2.880 0.000 0.000) 2.880 3.881 ( 2.880 0.000 0.000) 2.880 4.016 ( -0.550 0.000 0.000) 0.550 4.016 ( 0.550 0.000 0.000) 0.550 4.037 ( -3.530 0.000 0.000) 3.530 4.037 ( 3.530 0.000 0.000) 3.530 4.189 ( -0.211 0.000 0.000) 0.211 4.189 ( 0.211 0.000 0.000) 0.211 4.213 ( -0.875 0.000 0.000) 0.875 4.213 ( 0.875 0.000 0.000) 0.875 4.230 ( -0.970 0.000 0.000) 0.970 4.230 ( 0.970 0.000 0.000) 0.970 4.235 ( -1.429 0.000 0.000) 1.429 4.235 ( 1.429 0.000 0.000) 1.429 4.323 ( -1.376 0.000 0.000) 1.376 4.323 ( 1.376 0.000 0.000) 1.376 4.339 ( -0.144 0.000 0.000) 0.144 4.339 ( 0.144 0.000 0.000) 0.144 4.363 ( -1.306 0.000 0.000) 1.306 4.363 ( 1.306 0.000 0.000) 1.306 4.398 ( -0.735 0.000 0.000) 0.735 4.398 ( 0.735 0.000 0.000) 0.735 4.820 ( -0.341 0.000 0.000) 0.341 4.820 ( 0.341 0.000 0.000) 0.341 4.835 ( -1.686 0.000 0.000) 1.686 4.835 ( 1.686 0.000 0.000) 1.686 4.853 ( -0.931 0.000 0.000) 0.931 4.853 ( 0.931 0.000 0.000) 0.931 4.891 ( -1.016 0.000 0.000) 1.016 4.891 ( 1.016 0.000 0.000) 1.016 4.910 ( -1.545 0.000 0.000) 1.545 4.910 ( 1.545 0.000 0.000) 1.545 4.972 ( -1.106 0.000 0.000) 1.106 4.972 ( 1.106 0.000 0.000) 1.106 4.987 ( -0.627 0.000 0.000) 0.627 4.987 ( 0.627 0.000 0.000) 0.627 5.023 ( -0.119 0.000 0.000) 0.119 5.023 ( 0.119 0.000 0.000) 0.119 5.067 ( -0.176 0.000 0.000) 0.176 5.067 ( 0.176 0.000 0.000) 0.176 5.070 ( -0.973 0.000 0.000) 0.973 5.070 ( 0.973 0.000 0.000) 0.973 5.081 ( -1.255 0.000 0.000) 1.255 5.081 ( 1.255 0.000 0.000) 1.255 5.099 ( -0.535 0.000 0.000) 0.535 5.099 ( 0.535 0.000 0.000) 0.535 5.114 ( -0.511 0.000 0.000) 0.511 5.114 ( 0.511 0.000 0.000) 0.511 5.137 ( -0.618 0.000 0.000) 0.618 5.137 ( 0.618 0.000 0.000) 0.618 5.160 ( -0.122 0.000 0.000) 0.122 5.160 ( 0.122 0.000 0.000) 0.122 5.169 ( -0.387 0.000 0.000) 0.387 5.169 ( 0.387 0.000 0.000) 0.387 5.235 ( -1.074 0.000 0.000) 1.074 5.235 ( 1.074 0.000 0.000) 1.074 5.274 ( -1.904 0.000 0.000) 1.904 5.274 ( 1.904 0.000 0.000) 1.904 5.347 ( -0.154 0.000 0.000) 0.154 5.347 ( 0.154 0.000 0.000) 0.154 5.361 ( -0.084 0.000 0.000) 0.084 5.361 ( 0.084 0.000 0.000) 0.084 5.449 ( -1.420 0.000 0.000) 1.420 5.449 ( 1.420 0.000 0.000) 1.420 5.497 ( -0.447 0.000 0.000) 0.447 5.497 ( 0.447 0.000 0.000) 0.447 5.534 ( -0.522 0.000 0.000) 0.522 5.534 ( 0.522 0.000 0.000) 0.522 5.567 ( -0.734 0.000 0.000) 0.734 5.567 ( 0.734 0.000 0.000) 0.734 5.601 ( -2.794 0.000 0.000) 2.794 5.601 ( 2.794 0.000 0.000) 2.794 5.614 ( -1.047 0.000 0.000) 1.047 5.614 ( 1.047 0.000 0.000) 1.047 5.616 ( -0.747 0.000 0.000) 0.747 5.616 ( 0.747 0.000 0.000) 0.747 5.643 ( -0.863 0.000 0.000) 0.863 5.643 ( 0.863 0.000 0.000) 0.863 5.693 ( -4.028 0.000 0.000) 4.028 5.693 ( 4.028 0.000 0.000) 4.028 5.702 ( -5.062 0.000 0.000) 5.062 5.702 ( 5.062 0.000 0.000) 5.062 5.715 ( -1.360 0.000 0.000) 1.360 5.715 ( 1.360 0.000 0.000) 1.360 5.751 ( -3.122 0.000 0.000) 3.122 5.751 ( 3.122 0.000 0.000) 3.122 5.758 ( -0.265 0.000 0.000) 0.265 5.758 ( 0.265 0.000 0.000) 0.265 5.883 ( -1.366 0.000 0.000) 1.366 5.883 ( 1.366 0.000 0.000) 1.366 5.901 ( -0.796 0.000 0.000) 0.796 5.901 ( 0.796 0.000 0.000) 0.796 5.912 ( -1.192 0.000 0.000) 1.192 5.912 ( 1.192 0.000 0.000) 1.192 5.960 ( -2.776 0.000 0.000) 2.776 5.960 ( 2.776 0.000 0.000) 2.776 6.021 ( -1.772 0.000 0.000) 1.772 6.021 ( 1.772 0.000 0.000) 1.772 6.095 ( -1.129 0.000 0.000) 1.129 6.095 ( 1.129 0.000 0.000) 1.129 6.163 ( -0.135 0.000 0.000) 0.135 6.163 ( 0.135 0.000 0.000) 0.135 6.248 ( -0.415 0.000 0.000) 0.415 6.248 ( 0.415 0.000 0.000) 0.415 6.256 ( -0.405 0.000 0.000) 0.405 6.256 ( 0.405 0.000 0.000) 0.405 6.291 ( -1.091 0.000 0.000) 1.091 6.291 ( 1.091 0.000 0.000) 1.091 6.312 ( -1.058 0.000 0.000) 1.058 6.312 ( 1.058 0.000 0.000) 1.058 6.325 ( -0.239 0.000 0.000) 0.239 6.325 ( 0.239 0.000 0.000) 0.239 6.354 ( -0.031 0.000 0.000) 0.031 6.354 ( 0.031 0.000 0.000) 0.031 6.386 ( -0.648 0.000 0.000) 0.648 6.386 ( 0.648 0.000 0.000) 0.648 6.452 ( -1.330 0.000 0.000) 1.330 6.452 ( 1.330 0.000 0.000) 1.330 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 10.782 10.288 0.000) 14.902 0.460 ( 10.356 11.210 0.000) 15.261 0.772 ( 16.834 16.096 0.000) 23.290 0.878 ( -2.543 -6.047 0.000) 6.560 0.894 ( -1.657 -4.065 0.000) 4.390 0.922 ( -5.504 -0.236 0.000) 5.509 0.945 ( -5.580 -0.875 0.000) 5.648 1.036 ( 3.681 0.204 0.000) 3.687 1.060 ( -1.542 -3.378 0.000) 3.713 1.064 ( -0.682 -0.212 0.000) 0.714 1.078 ( 2.097 -0.104 0.000) 2.099 1.111 ( 0.061 0.940 0.000) 0.942 1.140 ( 0.414 1.237 0.000) 1.305 1.150 ( 1.389 0.625 0.000) 1.523 1.154 ( -1.295 0.725 0.000) 1.484 1.183 ( -2.123 3.427 0.000) 4.032 1.188 ( 0.638 -0.524 0.000) 0.825 1.208 ( 1.938 -2.500 0.000) 3.163 1.214 ( 2.775 1.872 0.000) 3.348 1.247 ( -2.262 3.374 0.000) 4.062 1.256 ( 0.110 0.369 0.000) 0.385 1.273 ( -0.720 -2.135 0.000) 2.253 1.277 ( 1.651 -1.766 0.000) 2.418 1.296 ( 1.747 -1.285 0.000) 2.169 1.296 ( -3.501 -0.565 0.000) 3.547 1.333 ( -2.446 -2.135 0.000) 3.246 1.340 ( -3.063 1.567 0.000) 3.441 1.357 ( -0.153 -1.042 0.000) 1.054 1.360 ( 1.539 -0.956 0.000) 1.811 1.375 ( 0.653 0.775 0.000) 1.013 1.380 ( 0.091 3.372 0.000) 3.374 1.388 ( 3.942 -2.799 0.000) 4.835 1.400 ( -0.958 0.991 0.000) 1.379 1.403 ( 0.082 0.596 0.000) 0.602 1.415 ( 0.696 0.399 0.000) 0.802 1.439 ( -1.570 -2.868 0.000) 3.270 1.464 ( 0.077 -0.501 0.000) 0.507 1.471 ( -0.549 0.838 0.000) 1.002 1.488 ( 0.339 -2.305 0.000) 2.330 1.495 ( 0.161 2.548 0.000) 2.553 1.502 ( 0.126 0.726 0.000) 0.737 1.513 ( 0.323 0.561 0.000) 0.648 1.537 ( 0.307 2.212 0.000) 2.233 1.552 ( 3.638 0.598 0.000) 3.687 1.553 ( -1.028 -2.824 0.000) 3.005 1.565 ( 1.270 1.496 0.000) 1.963 1.590 ( -2.409 1.520 0.000) 2.848 1.601 ( 1.290 0.534 0.000) 1.396 1.636 ( 0.706 0.727 0.000) 1.014 1.648 ( 0.497 -1.793 0.000) 1.861 1.666 ( -2.291 -2.168 0.000) 3.154 1.692 ( -2.815 0.543 0.000) 2.866 1.703 ( -2.712 -3.906 0.000) 4.755 1.728 ( 0.468 -1.114 0.000) 1.209 1.748 ( -0.885 1.449 0.000) 1.698 1.774 ( -0.560 -1.581 0.000) 1.677 1.805 ( 1.216 3.310 0.000) 3.526 1.809 ( 1.073 0.622 0.000) 1.240 1.857 ( -1.093 -4.706 0.000) 4.832 1.874 ( -4.261 -4.575 0.000) 6.252 1.882 ( -4.677 1.063 0.000) 4.796 1.918 ( -3.422 -2.173 0.000) 4.053 1.951 ( 0.370 -4.122 0.000) 4.139 1.954 ( 0.194 -4.527 0.000) 4.532 1.991 ( -0.422 -0.752 0.000) 0.862 2.014 ( -3.467 0.906 0.000) 3.583 2.049 ( -1.379 -2.458 0.000) 2.818 2.086 ( 0.352 0.464 0.000) 0.583 2.120 ( 2.757 2.970 0.000) 4.052 2.125 ( -1.171 -2.005 0.000) 2.322 2.161 ( -0.505 -0.374 0.000) 0.629 2.165 ( -0.674 0.635 0.000) 0.926 2.187 ( -1.964 1.334 0.000) 2.374 2.201 ( -0.058 0.718 0.000) 0.721 2.210 ( -0.993 -0.695 0.000) 1.212 2.232 ( 0.000 -0.567 0.000) 0.567 2.249 ( 2.068 -0.018 0.000) 2.068 2.250 ( 0.186 -1.018 0.000) 1.035 2.260 ( 1.299 -0.633 0.000) 1.445 2.279 ( -0.675 1.204 0.000) 1.380 2.288 ( 1.040 0.256 0.000) 1.071 2.298 ( -2.292 1.862 0.000) 2.953 2.319 ( 1.245 0.167 0.000) 1.256 2.322 ( 1.886 -0.521 0.000) 1.957 2.468 ( 3.942 3.926 0.000) 5.564 2.639 ( -2.141 0.841 0.000) 2.300 2.644 ( 0.743 -2.730 0.000) 2.829 2.679 ( 0.328 0.725 0.000) 0.796 2.961 ( -2.467 -2.264 0.000) 3.348 2.991 ( -3.462 1.020 0.000) 3.609 3.000 ( 1.417 -2.967 0.000) 3.288 3.108 ( -2.796 -3.244 0.000) 4.282 3.190 ( 1.949 1.960 0.000) 2.764 3.215 ( 0.609 1.996 0.000) 2.087 3.229 ( 1.847 0.732 0.000) 1.987 3.289 ( 0.033 -0.084 0.000) 0.090 3.861 ( 0.503 1.049 0.000) 1.163 3.886 ( 1.508 0.357 0.000) 1.549 3.901 ( 0.237 0.357 0.000) 0.428 3.949 ( 0.976 2.545 0.000) 2.726 3.965 ( -0.472 -0.929 0.000) 1.042 3.984 ( 1.724 1.285 0.000) 2.151 4.018 ( -0.068 -0.086 0.000) 0.110 4.075 ( -1.084 -1.088 0.000) 1.535 4.189 ( -0.153 0.868 0.000) 0.881 4.199 ( 0.949 0.067 0.000) 0.951 4.205 ( 0.235 1.269 0.000) 1.291 4.215 ( 0.115 -0.189 0.000) 0.221 4.223 ( 0.944 -0.132 0.000) 0.953 4.232 ( -0.206 -0.613 0.000) 0.647 4.254 ( 0.474 0.657 0.000) 0.810 4.282 ( -0.892 1.058 0.000) 1.384 4.301 ( 0.207 -0.328 0.000) 0.387 4.310 ( 0.708 -1.464 0.000) 1.626 4.326 ( 0.107 0.926 0.000) 0.932 4.332 ( 0.554 1.111 0.000) 1.242 4.354 ( 0.792 0.824 0.000) 1.143 4.378 ( -0.771 -1.473 0.000) 1.662 4.390 ( -0.600 -0.831 0.000) 1.025 4.396 ( -0.665 -0.037 0.000) 0.666 4.816 ( 0.202 0.392 0.000) 0.441 4.822 ( 0.475 0.295 0.000) 0.559 4.832 ( 0.758 0.559 0.000) 0.942 4.843 ( -0.972 -0.289 0.000) 1.014 4.858 ( -1.249 -0.771 0.000) 1.468 4.866 ( 0.797 -0.033 0.000) 0.798 4.888 ( -0.467 0.036 0.000) 0.468 4.895 ( 0.785 0.067 0.000) 0.788 4.922 ( -2.043 0.483 0.000) 2.099 4.933 ( 1.355 -1.534 0.000) 2.047 4.942 ( -1.130 -0.151 0.000) 1.140 4.963 ( -0.400 -1.102 0.000) 1.172 4.967 ( 0.579 0.238 0.000) 0.626 4.995 ( 0.572 -0.534 0.000) 0.782 5.000 ( -0.717 0.826 0.000) 1.093 5.020 ( -0.155 0.081 0.000) 0.175 5.061 ( 0.225 0.609 0.000) 0.649 5.068 ( 0.670 0.219 0.000) 0.705 5.068 ( 0.664 0.276 0.000) 0.719 5.070 ( 0.497 0.919 0.000) 1.045 5.079 ( -0.071 0.554 0.000) 0.559 5.088 ( 1.077 -0.514 0.000) 1.194 5.100 ( -0.501 -0.147 0.000) 0.522 5.106 ( -0.064 0.464 0.000) 0.468 5.122 ( 0.187 0.024 0.000) 0.189 5.122 ( -0.466 0.796 0.000) 0.922 5.133 ( -0.431 -0.229 0.000) 0.488 5.136 ( 0.222 -0.625 0.000) 0.664 5.152 ( 0.898 0.671 0.000) 1.121 5.159 ( 0.435 0.201 0.000) 0.479 5.164 ( 0.345 0.124 0.000) 0.366 5.170 ( 0.446 0.602 0.000) 0.749 5.232 ( 0.590 0.369 0.000) 0.696 5.253 ( -0.267 0.162 0.000) 0.312 5.254 ( -0.004 -0.026 0.000) 0.027 5.305 ( -1.038 -1.362 0.000) 1.713 5.331 ( -1.057 -0.980 0.000) 1.441 5.346 ( -1.292 -0.057 0.000) 1.293 5.359 ( 0.037 -1.287 0.000) 1.288 5.363 ( -0.176 -0.328 0.000) 0.372 5.443 ( 1.446 1.401 0.000) 2.014 5.484 ( 0.609 -0.653 0.000) 0.893 5.502 ( -1.328 1.340 0.000) 1.886 5.516 ( -0.690 1.171 0.000) 1.359 5.524 ( 2.369 -0.018 0.000) 2.369 5.534 ( 2.327 -0.541 0.000) 2.389 5.552 ( 0.496 2.329 0.000) 2.382 5.578 ( 1.690 1.726 0.000) 2.416 5.586 ( -0.022 1.585 0.000) 1.586 5.602 ( 2.689 1.748 0.000) 3.207 5.620 ( 0.399 0.506 0.000) 0.644 5.622 ( 1.577 1.949 0.000) 2.507 5.631 ( 0.347 0.006 0.000) 0.347 5.635 ( -0.690 -0.036 0.000) 0.691 5.637 ( 1.149 0.874 0.000) 1.444 5.644 ( 0.792 0.478 0.000) 0.925 5.645 ( -0.448 -0.020 0.000) 0.448 5.669 ( -1.397 1.081 0.000) 1.766 5.675 ( 1.168 -0.798 0.000) 1.415 5.677 ( 1.652 0.362 0.000) 1.691 5.717 ( -0.392 -0.169 0.000) 0.427 5.759 ( -1.561 -0.510 0.000) 1.642 5.762 ( -1.925 -1.820 0.000) 2.649 5.782 ( -1.840 -1.597 0.000) 2.436 5.784 ( -1.328 -0.752 0.000) 1.526 5.810 ( 2.553 -3.883 0.000) 4.647 5.831 ( -3.518 1.096 0.000) 3.685 5.862 ( -0.705 -2.049 0.000) 2.167 5.876 ( -0.717 -0.033 0.000) 0.718 5.888 ( -0.584 -0.449 0.000) 0.736 5.900 ( -1.532 -1.173 0.000) 1.930 5.915 ( -0.647 -1.283 0.000) 1.437 5.951 ( 0.780 1.224 0.000) 1.452 5.998 ( 0.531 0.837 0.000) 0.991 6.022 ( -2.031 -0.177 0.000) 2.039 6.032 ( 0.215 -2.234 0.000) 2.244 6.085 ( 0.650 0.742 0.000) 0.986 6.122 ( -1.132 1.237 0.000) 1.677 6.129 ( 1.105 -1.354 0.000) 1.748 6.154 ( 0.046 0.474 0.000) 0.477 6.247 ( 0.315 0.459 0.000) 0.557 6.247 ( 0.414 0.634 0.000) 0.757 6.262 ( 0.491 0.136 0.000) 0.510 6.263 ( 0.471 0.828 0.000) 0.952 6.271 ( 0.654 0.341 0.000) 0.738 6.300 ( -0.192 -0.260 0.000) 0.323 6.310 ( -0.092 -0.518 0.000) 0.526 6.315 ( -0.010 0.664 0.000) 0.664 6.325 ( 0.904 0.722 0.000) 1.157 6.341 ( -0.407 -1.424 0.000) 1.481 6.345 ( -0.563 0.042 0.000) 0.564 6.357 ( -0.327 -0.188 0.000) 0.377 6.392 ( -0.738 -0.653 0.000) 0.986 6.410 ( 0.824 -1.400 0.000) 1.624 6.414 ( -1.225 0.892 0.000) 1.515 6.460 ( -1.223 -1.124 0.000) 1.661 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -0.834 4.204 0.000) 4.286 0.643 ( 0.834 4.204 0.000) 4.286 0.736 ( -0.402 7.907 0.000) 7.917 0.736 ( 0.402 7.907 0.000) 7.917 0.932 ( -0.019 -7.352 0.000) 7.352 0.932 ( 0.019 -7.352 0.000) 7.352 1.028 ( -0.918 -4.261 0.000) 4.359 1.028 ( 0.918 -4.261 0.000) 4.359 1.074 ( -9.228 5.598 0.000) 10.793 1.074 ( 9.228 5.598 0.000) 10.793 1.094 ( -2.798 1.038 0.000) 2.985 1.094 ( 2.798 1.038 0.000) 2.985 1.146 ( -2.117 2.359 0.000) 3.169 1.146 ( 2.117 2.359 0.000) 3.169 1.166 ( -1.663 1.937 0.000) 2.553 1.166 ( 1.663 1.937 0.000) 2.553 1.209 ( -3.247 1.100 0.000) 3.428 1.209 ( 3.247 1.100 0.000) 3.428 1.222 ( -2.391 -0.944 0.000) 2.571 1.222 ( 2.391 -0.944 0.000) 2.571 1.233 ( -4.026 -0.432 0.000) 4.049 1.233 ( 4.026 -0.432 0.000) 4.049 1.281 ( -1.524 -1.845 0.000) 2.393 1.281 ( 1.524 -1.845 0.000) 2.393 1.301 ( -1.375 -2.916 0.000) 3.224 1.301 ( 1.375 -2.916 0.000) 3.224 1.357 ( -0.827 1.977 0.000) 2.144 1.357 ( 0.827 1.977 0.000) 2.144 1.370 ( -3.468 -3.324 0.000) 4.803 1.370 ( 3.468 -3.324 0.000) 4.803 1.407 ( -1.083 0.362 0.000) 1.142 1.407 ( 1.083 0.362 0.000) 1.142 1.418 ( -3.194 3.710 0.000) 4.895 1.418 ( 3.194 3.710 0.000) 4.895 1.449 ( -0.780 -1.236 0.000) 1.461 1.449 ( 0.780 -1.236 0.000) 1.461 1.459 ( -0.241 1.492 0.000) 1.512 1.459 ( 0.241 1.492 0.000) 1.512 1.487 ( -1.687 0.716 0.000) 1.832 1.487 ( 1.687 0.716 0.000) 1.832 1.510 ( -0.816 -1.148 0.000) 1.409 1.510 ( 0.816 -1.148 0.000) 1.409 1.529 ( -1.886 0.620 0.000) 1.985 1.529 ( 1.886 0.620 0.000) 1.985 1.584 ( -3.310 -0.373 0.000) 3.331 1.584 ( 3.310 -0.373 0.000) 3.331 1.597 ( -3.084 2.237 0.000) 3.810 1.597 ( 3.084 2.237 0.000) 3.810 1.614 ( -1.455 -1.335 0.000) 1.974 1.614 ( 1.455 -1.335 0.000) 1.974 1.651 ( -1.935 -2.705 0.000) 3.326 1.651 ( 1.935 -2.705 0.000) 3.326 1.721 ( -4.656 -2.469 0.000) 5.270 1.721 ( 4.656 -2.469 0.000) 5.270 1.750 ( -0.000 -1.849 0.000) 1.849 1.750 ( 0.000 -1.849 0.000) 1.849 1.794 ( -2.173 -0.289 0.000) 2.193 1.794 ( 2.173 -0.289 0.000) 2.193 1.829 ( -1.167 -0.079 0.000) 1.170 1.829 ( 1.167 -0.079 0.000) 1.170 1.863 ( -2.012 -0.501 0.000) 2.074 1.863 ( 2.012 -0.501 0.000) 2.074 1.944 ( -0.260 1.164 0.000) 1.193 1.944 ( 0.260 1.164 0.000) 1.193 1.999 ( -0.252 -4.938 0.000) 4.945 1.999 ( 0.252 -4.938 0.000) 4.945 2.074 ( -2.321 -1.951 0.000) 3.032 2.074 ( 2.321 -1.951 0.000) 3.032 2.114 ( -1.828 0.105 0.000) 1.831 2.114 ( 1.828 0.105 0.000) 1.831 2.170 ( -0.098 1.140 0.000) 1.144 2.170 ( 0.098 1.140 0.000) 1.144 2.191 ( -1.033 -0.518 0.000) 1.155 2.191 ( 1.033 -0.518 0.000) 1.155 2.217 ( -3.113 1.100 0.000) 3.302 2.217 ( 3.113 1.100 0.000) 3.302 2.230 ( -0.944 -0.258 0.000) 0.979 2.230 ( 0.944 -0.258 0.000) 0.979 2.274 ( -1.201 -0.478 0.000) 1.292 2.274 ( 1.201 -0.478 0.000) 1.292 2.300 ( -0.329 1.733 0.000) 1.764 2.300 ( 0.329 1.733 0.000) 1.764 2.340 ( -0.392 0.014 0.000) 0.392 2.340 ( 0.392 0.014 0.000) 0.392 2.563 ( -5.001 1.614 0.000) 5.255 2.563 ( 5.001 1.614 0.000) 5.255 2.668 ( -1.355 -1.221 0.000) 1.824 2.668 ( 1.355 -1.221 0.000) 1.824 2.940 ( -0.985 -0.582 0.000) 1.144 2.940 ( 0.985 -0.582 0.000) 1.144 3.049 ( -2.954 -3.170 0.000) 4.333 3.049 ( 2.954 -3.170 0.000) 4.333 3.218 ( -0.610 1.551 0.000) 1.667 3.218 ( 0.610 1.551 0.000) 1.667 3.268 ( -1.915 0.251 0.000) 1.932 3.268 ( 1.915 0.251 0.000) 1.932 3.897 ( -1.682 1.618 0.000) 2.334 3.897 ( 1.682 1.618 0.000) 2.334 3.902 ( -1.017 2.180 0.000) 2.406 3.902 ( 1.017 2.180 0.000) 2.406 4.006 ( -0.165 -0.675 0.000) 0.695 4.006 ( 0.165 -0.675 0.000) 0.695 4.033 ( -2.897 -0.755 0.000) 2.993 4.033 ( 2.897 -0.755 0.000) 2.993 4.195 ( -0.652 0.887 0.000) 1.101 4.195 ( 0.652 0.887 0.000) 1.101 4.221 ( -0.984 0.179 0.000) 1.000 4.221 ( 0.984 0.179 0.000) 1.000 4.237 ( -0.492 0.428 0.000) 0.652 4.237 ( 0.492 0.428 0.000) 0.652 4.250 ( -0.615 1.937 0.000) 2.033 4.250 ( 0.615 1.937 0.000) 2.033 4.321 ( -0.615 -1.575 0.000) 1.690 4.321 ( 0.615 -1.575 0.000) 1.690 4.329 ( -0.697 0.214 0.000) 0.729 4.329 ( 0.697 0.214 0.000) 0.729 4.365 ( -1.424 -0.282 0.000) 1.451 4.365 ( 1.424 -0.282 0.000) 1.451 4.385 ( -0.687 -0.720 0.000) 0.995 4.385 ( 0.687 -0.720 0.000) 0.995 4.823 ( -0.569 0.366 0.000) 0.677 4.823 ( 0.569 0.366 0.000) 0.677 4.835 ( -0.877 0.259 0.000) 0.914 4.835 ( 0.877 0.259 0.000) 0.914 4.864 ( -1.871 0.739 0.000) 2.011 4.864 ( 1.871 0.739 0.000) 2.011 4.886 ( -1.255 -0.193 0.000) 1.269 4.886 ( 1.255 -0.193 0.000) 1.269 4.914 ( -1.288 0.330 0.000) 1.330 4.914 ( 1.288 0.330 0.000) 1.330 4.956 ( -0.830 -1.748 0.000) 1.935 4.956 ( 0.830 -1.748 0.000) 1.935 4.985 ( -0.815 0.136 0.000) 0.826 4.985 ( 0.815 0.136 0.000) 0.826 5.007 ( -0.792 -1.180 0.000) 1.421 5.007 ( 0.792 -1.180 0.000) 1.421 5.065 ( -0.320 0.132 0.000) 0.346 5.065 ( 0.320 0.132 0.000) 0.346 5.077 ( -0.061 0.285 0.000) 0.291 5.077 ( 0.061 0.285 0.000) 0.291 5.093 ( -0.637 0.641 0.000) 0.904 5.093 ( 0.637 0.641 0.000) 0.904 5.106 ( -0.982 0.625 0.000) 1.164 5.106 ( 0.982 0.625 0.000) 1.164 5.115 ( -0.882 0.347 0.000) 0.948 5.115 ( 0.882 0.347 0.000) 0.948 5.132 ( -0.372 -0.552 0.000) 0.666 5.132 ( 0.372 -0.552 0.000) 0.666 5.167 ( -0.259 0.156 0.000) 0.302 5.167 ( 0.259 0.156 0.000) 0.302 5.169 ( -0.373 0.209 0.000) 0.428 5.169 ( 0.373 0.209 0.000) 0.428 5.244 ( -0.519 0.821 0.000) 0.971 5.244 ( 0.519 0.821 0.000) 0.971 5.276 ( -1.887 0.052 0.000) 1.888 5.276 ( 1.887 0.052 0.000) 1.888 5.325 ( -0.466 -0.846 0.000) 0.965 5.325 ( 0.466 -0.846 0.000) 0.965 5.360 ( -0.109 -0.767 0.000) 0.775 5.360 ( 0.109 -0.767 0.000) 0.775 5.473 ( -1.518 1.525 0.000) 2.152 5.473 ( 1.518 1.525 0.000) 2.152 5.499 ( -0.916 0.250 0.000) 0.950 5.499 ( 0.916 0.250 0.000) 0.950 5.555 ( -0.402 0.982 0.000) 1.061 5.555 ( 0.402 0.982 0.000) 1.061 5.576 ( -1.466 0.901 0.000) 1.720 5.576 ( 1.466 0.901 0.000) 1.720 5.611 ( -1.484 1.089 0.000) 1.840 5.611 ( 1.484 1.089 0.000) 1.840 5.623 ( -0.097 1.534 0.000) 1.538 5.623 ( 0.097 1.534 0.000) 1.538 5.636 ( -0.513 1.668 0.000) 1.745 5.636 ( 0.513 1.668 0.000) 1.745 5.642 ( -1.059 0.260 0.000) 1.090 5.642 ( 1.059 0.260 0.000) 1.090 5.683 ( -2.955 -0.574 0.000) 3.010 5.683 ( 2.955 -0.574 0.000) 3.010 5.701 ( -4.111 -0.205 0.000) 4.116 5.701 ( 4.111 -0.205 0.000) 4.116 5.714 ( -2.561 -0.225 0.000) 2.571 5.714 ( 2.561 -0.225 0.000) 2.571 5.747 ( -4.231 0.143 0.000) 4.233 5.747 ( 4.231 0.143 0.000) 4.233 5.763 ( -0.345 -0.634 0.000) 0.722 5.763 ( 0.345 -0.634 0.000) 0.722 5.846 ( -1.219 -3.914 0.000) 4.099 5.846 ( 1.219 -3.914 0.000) 4.099 5.875 ( -0.548 -1.153 0.000) 1.276 5.875 ( 0.548 -1.153 0.000) 1.276 5.897 ( -0.959 -1.135 0.000) 1.486 5.897 ( 0.959 -1.135 0.000) 1.486 5.973 ( -1.662 1.243 0.000) 2.075 5.973 ( 1.662 1.243 0.000) 2.075 6.024 ( -0.912 -0.409 0.000) 1.000 6.024 ( 0.912 -0.409 0.000) 1.000 6.101 ( -0.980 0.725 0.000) 1.219 6.101 ( 0.980 0.725 0.000) 1.219 6.147 ( -0.652 -1.261 0.000) 1.420 6.147 ( 0.652 -1.261 0.000) 1.420 6.255 ( -0.139 0.907 0.000) 0.918 6.255 ( 0.139 0.907 0.000) 0.918 6.267 ( -0.052 0.833 0.000) 0.835 6.267 ( 0.052 0.833 0.000) 0.835 6.291 ( -0.888 -0.044 0.000) 0.889 6.291 ( 0.888 -0.044 0.000) 0.889 6.306 ( -0.270 -0.895 0.000) 0.934 6.306 ( 0.270 -0.895 0.000) 0.934 6.335 ( -0.429 0.690 0.000) 0.812 6.335 ( 0.429 0.690 0.000) 0.812 6.348 ( -0.654 -0.518 0.000) 0.834 6.348 ( 0.654 -0.518 0.000) 0.834 6.390 ( -0.791 0.493 0.000) 0.932 6.390 ( 0.791 0.493 0.000) 0.932 6.433 ( -1.403 -1.460 0.000) 2.025 6.433 ( 1.403 -1.460 0.000) 2.025 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 4.963 -11.891 0.000) 12.885 0.672 ( 4.963 11.891 0.000) 12.885 0.695 ( 5.492 -11.822 0.000) 13.036 0.695 ( 5.492 11.822 0.000) 13.036 0.979 ( -3.841 -4.601 0.000) 5.993 0.979 ( -3.841 4.601 0.000) 5.993 0.996 ( -5.565 -3.160 0.000) 6.400 0.996 ( -5.565 3.160 0.000) 6.400 1.054 ( 3.126 -0.589 0.000) 3.181 1.054 ( 3.126 0.589 0.000) 3.181 1.109 ( 2.804 -9.116 0.000) 9.538 1.109 ( 2.804 9.116 0.000) 9.538 1.131 ( 1.959 -1.858 0.000) 2.700 1.131 ( 1.959 1.858 0.000) 2.700 1.173 ( 1.019 -2.024 0.000) 2.266 1.173 ( 1.019 2.024 0.000) 2.266 1.212 ( -0.771 -1.617 0.000) 1.792 1.212 ( -0.771 1.617 0.000) 1.792 1.221 ( 2.291 -1.458 0.000) 2.715 1.221 ( 2.291 1.458 0.000) 2.715 1.267 ( -3.396 -1.102 0.000) 3.571 1.267 ( -3.396 1.102 0.000) 3.571 1.296 ( -1.098 -1.286 0.000) 1.691 1.296 ( -1.098 1.286 0.000) 1.691 1.303 ( 0.096 -3.172 0.000) 3.174 1.303 ( 0.096 3.172 0.000) 3.174 1.345 ( 4.138 -0.920 0.000) 4.239 1.345 ( 4.138 0.920 0.000) 4.239 1.348 ( -0.218 -1.952 0.000) 1.964 1.348 ( -0.218 1.952 0.000) 1.964 1.384 ( -2.306 -2.461 0.000) 3.373 1.384 ( -2.306 2.461 0.000) 3.373 1.419 ( 0.407 -3.323 0.000) 3.348 1.419 ( 0.407 3.323 0.000) 3.348 1.446 ( -3.128 -1.963 0.000) 3.693 1.446 ( -3.128 1.963 0.000) 3.693 1.454 ( 1.250 -4.688 0.000) 4.852 1.454 ( 1.250 4.688 0.000) 4.852 1.491 ( -0.103 -3.559 0.000) 3.560 1.491 ( -0.103 3.559 0.000) 3.560 1.523 ( 0.128 -3.255 0.000) 3.258 1.523 ( 0.128 3.255 0.000) 3.258 1.529 ( 1.364 -2.716 0.000) 3.039 1.529 ( 1.364 2.716 0.000) 3.039 1.573 ( -0.653 -2.056 0.000) 2.158 1.573 ( -0.653 2.056 0.000) 2.158 1.588 ( 2.946 -1.480 0.000) 3.297 1.588 ( 2.946 1.480 0.000) 3.297 1.651 ( -0.690 -1.721 0.000) 1.855 1.651 ( -0.690 1.721 0.000) 1.855 1.658 ( -2.777 -2.336 0.000) 3.629 1.658 ( -2.777 2.336 0.000) 3.629 1.711 ( -2.335 -1.632 0.000) 2.848 1.711 ( -2.335 1.632 0.000) 2.848 1.747 ( -0.722 -1.600 0.000) 1.755 1.747 ( -0.722 1.600 0.000) 1.755 1.789 ( -1.663 -2.329 0.000) 2.862 1.789 ( -1.663 2.329 0.000) 2.862 1.835 ( 0.061 -3.161 0.000) 3.161 1.835 ( 0.061 3.161 0.000) 3.161 1.881 ( 0.901 -3.101 0.000) 3.229 1.881 ( 0.901 3.101 0.000) 3.229 1.907 ( -2.985 -0.564 0.000) 3.038 1.907 ( -2.985 0.564 0.000) 3.038 2.002 ( -0.439 -1.708 0.000) 1.764 2.002 ( -0.439 1.708 0.000) 1.764 2.066 ( -2.594 -3.076 0.000) 4.024 2.066 ( -2.594 3.076 0.000) 4.024 2.133 ( -1.168 -2.758 0.000) 2.995 2.133 ( -1.168 2.758 0.000) 2.995 2.173 ( 0.848 -1.062 0.000) 1.359 2.173 ( 0.848 1.062 0.000) 1.359 2.200 ( 0.196 -1.807 0.000) 1.818 2.200 ( 0.196 1.807 0.000) 1.818 2.222 ( -0.325 -2.040 0.000) 2.066 2.222 ( -0.325 2.040 0.000) 2.066 2.224 ( -1.530 -1.270 0.000) 1.988 2.224 ( -1.530 1.270 0.000) 1.988 2.272 ( 3.506 -1.215 0.000) 3.710 2.272 ( 3.506 1.215 0.000) 3.710 2.307 ( 1.852 -1.135 0.000) 2.173 2.307 ( 1.852 1.135 0.000) 2.173 2.322 ( -1.715 -0.364 0.000) 1.753 2.322 ( -1.715 0.364 0.000) 1.753 2.560 ( 1.435 -4.978 0.000) 5.181 2.560 ( 1.435 4.978 0.000) 5.181 2.669 ( -1.037 -1.611 0.000) 1.916 2.669 ( -1.037 1.611 0.000) 1.916 2.950 ( -0.426 -1.436 0.000) 1.498 2.950 ( -0.426 1.436 0.000) 1.498 3.038 ( -3.246 -3.307 0.000) 4.633 3.038 ( -3.246 3.307 0.000) 4.633 3.224 ( 1.528 -1.209 0.000) 1.948 3.224 ( 1.528 1.209 0.000) 1.948 3.262 ( 0.190 -2.331 0.000) 2.339 3.262 ( 0.190 2.331 0.000) 2.339 3.887 ( 1.483 -1.362 0.000) 2.013 3.887 ( 1.483 1.362 0.000) 2.013 3.916 ( 2.558 -2.462 0.000) 3.550 3.916 ( 2.558 2.462 0.000) 3.550 4.003 ( -1.112 -1.654 0.000) 1.993 4.003 ( -1.112 1.654 0.000) 1.993 4.034 ( -0.582 -2.933 0.000) 2.990 4.034 ( -0.582 2.933 0.000) 2.990 4.199 ( 0.862 -0.487 0.000) 0.990 4.199 ( 0.862 0.487 0.000) 0.990 4.219 ( -0.029 -0.506 0.000) 0.507 4.219 ( -0.029 0.506 0.000) 0.507 4.238 ( 1.358 -1.885 0.000) 2.324 4.238 ( 1.358 1.885 0.000) 2.324 4.246 ( 1.168 -2.616 0.000) 2.865 4.246 ( 1.168 2.616 0.000) 2.865 4.318 ( -0.575 -1.566 0.000) 1.668 4.318 ( -0.575 1.566 0.000) 1.668 4.336 ( -1.313 -2.073 0.000) 2.453 4.336 ( -1.313 2.073 0.000) 2.453 4.356 ( 0.366 -0.655 0.000) 0.750 4.356 ( 0.366 0.655 0.000) 0.750 4.389 ( -0.756 -0.654 0.000) 1.000 4.389 ( -0.756 0.654 0.000) 1.000 4.828 ( 0.603 -0.498 0.000) 0.782 4.828 ( 0.603 0.498 0.000) 0.782 4.834 ( -0.037 -1.397 0.000) 1.397 4.834 ( -0.037 1.397 0.000) 1.397 4.858 ( 0.558 -1.124 0.000) 1.255 4.858 ( 0.558 1.124 0.000) 1.255 4.904 ( 1.099 -1.213 0.000) 1.637 4.904 ( 1.099 1.213 0.000) 1.637 4.905 ( -0.633 -1.471 0.000) 1.601 4.905 ( -0.633 1.471 0.000) 1.601 4.949 ( -1.679 -0.604 0.000) 1.784 4.949 ( -1.679 0.604 0.000) 1.784 4.980 ( -0.212 -0.892 0.000) 0.917 4.980 ( -0.212 0.892 0.000) 0.917 5.014 ( -1.039 -0.551 0.000) 1.176 5.014 ( -1.039 0.551 0.000) 1.176 5.068 ( 0.261 -0.397 0.000) 0.475 5.068 ( 0.261 0.397 0.000) 0.475 5.073 ( 0.132 -0.228 0.000) 0.263 5.073 ( 0.132 0.228 0.000) 0.263 5.098 ( 1.040 -1.139 0.000) 1.542 5.098 ( 1.040 1.139 0.000) 1.542 5.100 ( 0.356 -0.483 0.000) 0.600 5.100 ( 0.356 0.483 0.000) 0.600 5.121 ( 0.290 -0.474 0.000) 0.556 5.121 ( 0.290 0.474 0.000) 0.556 5.132 ( -0.592 -0.171 0.000) 0.616 5.132 ( -0.592 0.171 0.000) 0.616 5.164 ( 0.374 -0.183 0.000) 0.416 5.164 ( 0.374 0.183 0.000) 0.416 5.167 ( 0.035 -0.768 0.000) 0.769 5.167 ( 0.035 0.768 0.000) 0.769 5.248 ( 0.995 -0.759 0.000) 1.251 5.248 ( 0.995 0.759 0.000) 1.251 5.272 ( -0.245 -1.639 0.000) 1.657 5.272 ( -0.245 1.639 0.000) 1.657 5.330 ( -0.644 -1.013 0.000) 1.200 5.330 ( -0.644 1.013 0.000) 1.200 5.353 ( -0.772 -0.594 0.000) 0.974 5.353 ( -0.772 0.594 0.000) 0.974 5.468 ( 1.314 -1.016 0.000) 1.661 5.468 ( 1.314 1.016 0.000) 1.661 5.521 ( -1.160 -0.685 0.000) 1.347 5.521 ( -1.160 0.685 0.000) 1.347 5.525 ( 2.501 -0.268 0.000) 2.515 5.525 ( 2.501 0.268 0.000) 2.515 5.594 ( -0.613 -1.993 0.000) 2.085 5.594 ( -0.613 1.993 0.000) 2.085 5.612 ( 2.292 -1.525 0.000) 2.753 5.612 ( 2.292 1.525 0.000) 2.753 5.625 ( 2.323 -0.623 0.000) 2.406 5.625 ( 2.323 0.623 0.000) 2.406 5.628 ( 0.900 -0.360 0.000) 0.969 5.628 ( 0.900 0.360 0.000) 0.969 5.653 ( 1.028 -0.822 0.000) 1.317 5.653 ( 1.028 0.822 0.000) 1.317 5.692 ( -1.131 -2.485 0.000) 2.730 5.692 ( -1.131 2.485 0.000) 2.730 5.703 ( 0.807 -2.469 0.000) 2.597 5.703 ( 0.807 2.469 0.000) 2.597 5.707 ( -0.435 -2.601 0.000) 2.637 5.707 ( -0.435 2.601 0.000) 2.637 5.744 ( -0.291 -1.522 0.000) 1.549 5.744 ( -0.291 1.522 0.000) 1.549 5.749 ( -1.204 -0.280 0.000) 1.236 5.749 ( -1.204 0.280 0.000) 1.236 5.846 ( -3.535 -0.435 0.000) 3.562 5.846 ( -3.535 0.435 0.000) 3.562 5.884 ( -1.265 -0.369 0.000) 1.317 5.884 ( -1.265 0.369 0.000) 1.317 5.890 ( -0.923 -1.115 0.000) 1.447 5.890 ( -0.923 1.115 0.000) 1.447 5.984 ( 1.270 -2.197 0.000) 2.538 5.984 ( 1.270 2.197 0.000) 2.538 6.015 ( -0.575 -0.661 0.000) 0.876 6.015 ( -0.575 0.661 0.000) 0.876 6.102 ( 0.688 -1.144 0.000) 1.335 6.102 ( 0.688 1.144 0.000) 1.335 6.148 ( -1.283 -1.028 0.000) 1.644 6.148 ( -1.283 1.028 0.000) 1.644 6.257 ( 0.882 -0.503 0.000) 1.015 6.257 ( 0.882 0.503 0.000) 1.015 6.269 ( 0.979 -0.893 0.000) 1.325 6.269 ( 0.979 0.893 0.000) 1.325 6.290 ( -0.124 -1.313 0.000) 1.319 6.290 ( -0.124 1.313 0.000) 1.319 6.306 ( -0.838 -1.245 0.000) 1.501 6.306 ( -0.838 1.245 0.000) 1.501 6.329 ( 0.460 -0.565 0.000) 0.729 6.329 ( 0.460 0.565 0.000) 0.729 6.350 ( -0.409 -0.405 0.000) 0.576 6.350 ( -0.409 0.405 0.000) 0.576 6.388 ( 0.428 -0.668 0.000) 0.794 6.388 ( 0.428 0.668 0.000) 0.794 6.437 ( -1.349 -1.259 0.000) 1.845 6.437 ( -1.349 1.259 0.000) 1.845 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -1.483 -7.693 0.000) 7.835 0.767 ( 1.483 -7.693 0.000) 7.835 0.767 ( -1.483 7.693 0.000) 7.835 0.767 ( 1.483 7.693 0.000) 7.835 0.904 ( -0.793 -7.645 0.000) 7.686 0.904 ( 0.793 -7.645 0.000) 7.686 0.904 ( -0.793 7.645 0.000) 7.686 0.904 ( 0.793 7.645 0.000) 7.686 1.122 ( -2.926 -1.070 0.000) 3.116 1.122 ( -2.926 1.070 0.000) 3.116 1.122 ( 2.926 -1.070 0.000) 3.116 1.122 ( 2.926 1.070 0.000) 3.116 1.190 ( -3.868 -2.771 0.000) 4.759 1.190 ( 3.868 -2.771 0.000) 4.759 1.190 ( -3.868 2.771 0.000) 4.759 1.190 ( 3.868 2.771 0.000) 4.759 1.215 ( -0.351 -2.878 0.000) 2.900 1.215 ( 0.351 -2.878 0.000) 2.900 1.215 ( -0.351 2.878 0.000) 2.900 1.215 ( 0.351 2.878 0.000) 2.900 1.249 ( -3.821 -1.689 0.000) 4.177 1.249 ( -3.821 1.689 0.000) 4.177 1.249 ( 3.821 -1.689 0.000) 4.177 1.249 ( 3.821 1.689 0.000) 4.177 1.299 ( -2.142 -2.744 0.000) 3.481 1.299 ( 2.142 -2.744 0.000) 3.481 1.299 ( -2.142 2.744 0.000) 3.481 1.299 ( 2.142 2.744 0.000) 3.481 1.395 ( -2.678 -2.541 0.000) 3.692 1.395 ( 2.678 -2.541 0.000) 3.692 1.395 ( -2.678 2.541 0.000) 3.692 1.395 ( 2.678 2.541 0.000) 3.692 1.449 ( -0.049 -2.020 0.000) 2.021 1.449 ( 0.049 -2.020 0.000) 2.021 1.449 ( -0.049 2.020 0.000) 2.021 1.449 ( 0.049 2.020 0.000) 2.021 1.495 ( -5.202 -3.210 0.000) 6.113 1.495 ( 5.202 -3.210 0.000) 6.113 1.495 ( -5.202 3.210 0.000) 6.113 1.495 ( 5.202 3.210 0.000) 6.113 1.506 ( -1.314 -1.274 0.000) 1.830 1.506 ( 1.314 -1.274 0.000) 1.830 1.506 ( -1.314 1.274 0.000) 1.830 1.506 ( 1.314 1.274 0.000) 1.830 1.594 ( -2.472 -1.386 0.000) 2.834 1.594 ( 2.472 -1.386 0.000) 2.834 1.594 ( -2.472 1.386 0.000) 2.834 1.594 ( 2.472 1.386 0.000) 2.834 1.629 ( -0.865 -2.243 0.000) 2.404 1.629 ( 0.865 -2.243 0.000) 2.404 1.629 ( -0.865 2.243 0.000) 2.404 1.629 ( 0.865 2.243 0.000) 2.404 1.702 ( -2.556 -2.895 0.000) 3.862 1.702 ( 2.556 -2.895 0.000) 3.862 1.702 ( -2.556 2.895 0.000) 3.862 1.702 ( 2.556 2.895 0.000) 3.862 1.779 ( -1.330 -0.997 0.000) 1.662 1.779 ( 1.330 -0.997 0.000) 1.662 1.779 ( -1.330 0.997 0.000) 1.662 1.779 ( 1.330 0.997 0.000) 1.662 1.900 ( -0.045 -2.170 0.000) 2.171 1.900 ( 0.045 -2.170 0.000) 2.171 1.900 ( -0.045 2.170 0.000) 2.171 1.900 ( 0.045 2.170 0.000) 2.171 2.024 ( -1.580 -2.951 0.000) 3.347 2.024 ( 1.580 -2.951 0.000) 3.347 2.024 ( -1.580 2.951 0.000) 3.347 2.024 ( 1.580 2.951 0.000) 3.347 2.144 ( -2.220 -2.483 0.000) 3.331 2.144 ( 2.220 -2.483 0.000) 3.331 2.144 ( -2.220 2.483 0.000) 3.331 2.144 ( 2.220 2.483 0.000) 3.331 2.209 ( -0.828 -1.611 0.000) 1.811 2.209 ( 0.828 -1.611 0.000) 1.811 2.209 ( -0.828 1.611 0.000) 1.811 2.209 ( 0.828 1.611 0.000) 1.811 2.250 ( -3.295 -1.660 0.000) 3.689 2.250 ( 3.295 -1.660 0.000) 3.689 2.250 ( -3.295 1.660 0.000) 3.689 2.250 ( 3.295 1.660 0.000) 3.689 2.329 ( -0.353 -1.109 0.000) 1.164 2.329 ( 0.353 -1.109 0.000) 1.164 2.329 ( -0.353 1.109 0.000) 1.164 2.329 ( 0.353 1.109 0.000) 1.164 2.615 ( -3.661 -3.341 0.000) 4.956 2.615 ( 3.661 -3.341 0.000) 4.956 2.615 ( -3.661 3.341 0.000) 4.956 2.615 ( 3.661 3.341 0.000) 4.956 2.975 ( -2.720 -3.551 0.000) 4.473 2.975 ( 2.720 -3.551 0.000) 4.473 2.975 ( -2.720 3.551 0.000) 4.473 2.975 ( 2.720 3.551 0.000) 4.473 3.252 ( -1.126 -1.596 0.000) 1.954 3.252 ( 1.126 -1.596 0.000) 1.954 3.252 ( -1.126 1.596 0.000) 1.954 3.252 ( 1.126 1.596 0.000) 1.954 3.925 ( -1.822 -0.516 0.000) 1.894 3.925 ( -1.822 0.516 0.000) 1.894 3.925 ( 1.822 -0.516 0.000) 1.894 3.925 ( 1.822 0.516 0.000) 1.894 4.008 ( -1.735 -1.200 0.000) 2.110 4.008 ( 1.735 -1.200 0.000) 2.110 4.008 ( -1.735 1.200 0.000) 2.110 4.008 ( 1.735 1.200 0.000) 2.110 4.214 ( -0.435 -0.834 0.000) 0.940 4.214 ( 0.435 -0.834 0.000) 0.940 4.214 ( -0.435 0.834 0.000) 0.940 4.214 ( 0.435 0.834 0.000) 0.940 4.265 ( -0.242 -1.920 0.000) 1.935 4.265 ( 0.242 -1.920 0.000) 1.935 4.265 ( -0.242 1.920 0.000) 1.935 4.265 ( 0.242 1.920 0.000) 1.935 4.307 ( -0.436 -1.929 0.000) 1.978 4.307 ( 0.436 -1.929 0.000) 1.978 4.307 ( -0.436 1.929 0.000) 1.978 4.307 ( 0.436 1.929 0.000) 1.978 4.372 ( -0.945 -0.935 0.000) 1.329 4.372 ( 0.945 -0.935 0.000) 1.329 4.372 ( -0.945 0.935 0.000) 1.329 4.372 ( 0.945 0.935 0.000) 1.329 4.834 ( -0.022 -0.484 0.000) 0.485 4.834 ( 0.022 -0.484 0.000) 0.485 4.834 ( -0.022 0.484 0.000) 0.485 4.834 ( 0.022 0.484 0.000) 0.485 4.881 ( -1.608 -0.670 0.000) 1.742 4.881 ( -1.608 0.670 0.000) 1.742 4.881 ( 1.608 -0.670 0.000) 1.742 4.881 ( 1.608 0.670 0.000) 1.742 4.924 ( -0.917 -1.011 0.000) 1.365 4.924 ( 0.917 -1.011 0.000) 1.365 4.924 ( -0.917 1.011 0.000) 1.365 4.924 ( 0.917 1.011 0.000) 1.365 4.989 ( -1.148 -0.484 0.000) 1.245 4.989 ( -1.148 0.484 0.000) 1.245 4.989 ( 1.148 -0.484 0.000) 1.245 4.989 ( 1.148 0.484 0.000) 1.245 5.073 ( -0.121 -0.494 0.000) 0.508 5.073 ( 0.121 -0.494 0.000) 0.508 5.073 ( -0.121 0.494 0.000) 0.508 5.073 ( 0.121 0.494 0.000) 0.508 5.110 ( -0.212 -0.869 0.000) 0.894 5.110 ( 0.212 -0.869 0.000) 0.894 5.110 ( -0.212 0.869 0.000) 0.894 5.110 ( 0.212 0.869 0.000) 0.894 5.120 ( -0.061 -0.385 0.000) 0.390 5.120 ( 0.061 -0.385 0.000) 0.390 5.120 ( -0.061 0.385 0.000) 0.390 5.120 ( 0.061 0.385 0.000) 0.390 5.170 ( -0.066 -0.223 0.000) 0.232 5.170 ( 0.066 -0.223 0.000) 0.232 5.170 ( -0.066 0.223 0.000) 0.232 5.170 ( 0.066 0.223 0.000) 0.232 5.264 ( -0.583 -1.079 0.000) 1.226 5.264 ( 0.583 -1.079 0.000) 1.226 5.264 ( -0.583 1.079 0.000) 1.226 5.264 ( 0.583 1.079 0.000) 1.226 5.335 ( -0.879 -1.444 0.000) 1.690 5.335 ( 0.879 -1.444 0.000) 1.690 5.335 ( -0.879 1.444 0.000) 1.690 5.335 ( 0.879 1.444 0.000) 1.690 5.495 ( -1.417 -0.741 0.000) 1.599 5.495 ( 1.417 -0.741 0.000) 1.599 5.495 ( -1.417 0.741 0.000) 1.599 5.495 ( 1.417 0.741 0.000) 1.599 5.573 ( -1.787 -0.908 0.000) 2.004 5.573 ( 1.787 -0.908 0.000) 2.004 5.573 ( -1.787 0.908 0.000) 2.004 5.573 ( 1.787 0.908 0.000) 2.004 5.632 ( -0.726 -0.658 0.000) 0.980 5.632 ( 0.726 -0.658 0.000) 0.980 5.632 ( -0.726 0.658 0.000) 0.980 5.632 ( 0.726 0.658 0.000) 0.980 5.668 ( -1.016 -1.184 0.000) 1.560 5.668 ( 1.016 -1.184 0.000) 1.560 5.668 ( -1.016 1.184 0.000) 1.560 5.668 ( 1.016 1.184 0.000) 1.560 5.696 ( -2.022 -1.983 0.000) 2.832 5.696 ( 2.022 -1.983 0.000) 2.832 5.696 ( -2.022 1.983 0.000) 2.832 5.696 ( 2.022 1.983 0.000) 2.832 5.713 ( -0.972 -2.069 0.000) 2.286 5.713 ( 0.972 -2.069 0.000) 2.286 5.713 ( -0.972 2.069 0.000) 2.286 5.713 ( 0.972 2.069 0.000) 2.286 5.772 ( -3.329 -2.766 0.000) 4.328 5.772 ( 3.329 -2.766 0.000) 4.328 5.772 ( -3.329 2.766 0.000) 4.328 5.772 ( 3.329 2.766 0.000) 4.328 5.875 ( -0.357 -0.959 0.000) 1.023 5.875 ( 0.357 -0.959 0.000) 1.023 5.875 ( -0.357 0.959 0.000) 1.023 5.875 ( 0.357 0.959 0.000) 1.023 6.002 ( -0.688 -1.527 0.000) 1.674 6.002 ( 0.688 -1.527 0.000) 1.674 6.002 ( -0.688 1.527 0.000) 1.674 6.002 ( 0.688 1.527 0.000) 1.674 6.122 ( -1.232 -1.255 0.000) 1.759 6.122 ( 1.232 -1.255 0.000) 1.759 6.122 ( -1.232 1.255 0.000) 1.759 6.122 ( 1.232 1.255 0.000) 1.759 6.280 ( -1.054 -1.018 0.000) 1.465 6.280 ( 1.054 -1.018 0.000) 1.465 6.280 ( -1.054 1.018 0.000) 1.465 6.280 ( 1.054 1.018 0.000) 1.465 6.286 ( -0.124 -0.327 0.000) 0.350 6.286 ( 0.124 -0.327 0.000) 0.350 6.286 ( -0.124 0.327 0.000) 0.350 6.286 ( 0.124 0.327 0.000) 0.350 6.340 ( -0.567 -0.210 0.000) 0.604 6.340 ( -0.567 0.210 0.000) 0.604 6.340 ( 0.567 -0.210 0.000) 0.604 6.340 ( 0.567 0.210 0.000) 0.604 6.407 ( -1.415 -1.138 0.000) 1.816 6.407 ( 1.415 -1.138 0.000) 1.816 6.407 ( -1.415 1.138 0.000) 1.816 6.407 ( 1.415 1.138 0.000) 1.816 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 8.533 8.533 8.533) 14.780 0.553 ( 8.533 8.533 8.533) 14.780 0.887 ( 6.513 6.513 6.513) 11.281 0.908 ( -1.384 -1.384 -1.384) 2.396 0.908 ( -1.384 -1.384 -1.384) 2.396 0.923 ( 2.256 2.256 2.256) 3.907 0.962 ( -0.635 -0.635 -0.635) 1.099 0.962 ( -0.635 -0.635 -0.635) 1.099 0.987 ( -1.266 -1.266 -1.266) 2.192 1.082 ( -0.061 -0.061 -0.061) 0.106 1.082 ( -0.061 -0.061 -0.061) 0.106 1.131 ( -0.403 -0.403 -0.403) 0.697 1.131 ( -0.403 -0.403 -0.403) 0.697 1.137 ( 1.308 1.308 1.308) 2.266 1.146 ( 0.462 0.462 0.462) 0.801 1.199 ( 1.062 1.062 1.062) 1.840 1.199 ( 1.062 1.062 1.062) 1.840 1.221 ( -1.118 -1.118 -1.118) 1.937 1.221 ( -1.118 -1.118 -1.118) 1.937 1.224 ( -0.109 -0.109 -0.109) 0.189 1.243 ( -1.831 -1.831 -1.831) 3.171 1.261 ( 0.536 0.536 0.536) 0.928 1.261 ( 0.536 0.536 0.536) 0.928 1.302 ( 0.035 0.035 0.035) 0.060 1.329 ( -0.727 -0.727 -0.727) 1.259 1.329 ( -0.727 -0.727 -0.727) 1.259 1.334 ( -0.701 -0.701 -0.701) 1.214 1.348 ( -0.430 -0.430 -0.430) 0.746 1.348 ( -0.430 -0.430 -0.430) 0.746 1.380 ( 0.239 0.239 0.239) 0.415 1.386 ( 0.140 0.140 0.140) 0.242 1.386 ( 0.140 0.140 0.140) 0.242 1.422 ( 0.765 0.765 0.765) 1.326 1.422 ( 0.765 0.765 0.765) 1.326 1.428 ( -0.010 -0.010 -0.010) 0.017 1.428 ( -0.010 -0.010 -0.010) 0.017 1.434 ( 0.915 0.915 0.915) 1.585 1.438 ( -1.698 -1.698 -1.698) 2.942 1.484 ( 0.035 0.035 0.035) 0.060 1.487 ( -0.068 -0.068 -0.068) 0.117 1.487 ( -0.068 -0.068 -0.068) 0.117 1.544 ( 0.983 0.983 0.983) 1.703 1.544 ( 0.983 0.983 0.983) 1.703 1.554 ( 0.794 0.794 0.794) 1.375 1.562 ( 0.077 0.077 0.077) 0.133 1.562 ( 0.077 0.077 0.077) 0.133 1.604 ( 0.565 0.565 0.565) 0.978 1.616 ( -0.581 -0.581 -0.581) 1.006 1.616 ( -0.581 -0.581 -0.581) 1.006 1.650 ( 0.010 0.010 0.010) 0.017 1.651 ( -1.962 -1.962 -1.962) 3.398 1.651 ( -1.962 -1.962 -1.962) 3.398 1.695 ( -1.192 -1.192 -1.192) 2.065 1.736 ( -1.072 -1.072 -1.072) 1.856 1.736 ( -1.072 -1.072 -1.072) 1.856 1.766 ( 1.404 1.404 1.404) 2.432 1.814 ( 0.558 0.558 0.558) 0.966 1.814 ( 0.558 0.558 0.558) 0.966 1.849 ( -2.654 -2.654 -2.654) 4.596 1.865 ( -1.380 -1.380 -1.380) 2.391 1.865 ( -1.380 -1.380 -1.380) 2.391 1.898 ( -2.804 -2.804 -2.804) 4.856 1.937 ( -2.566 -2.566 -2.566) 4.444 1.937 ( -2.566 -2.566 -2.566) 4.444 1.942 ( -0.619 -0.619 -0.619) 1.072 2.015 ( -0.614 -0.614 -0.614) 1.063 2.015 ( -0.614 -0.614 -0.614) 1.063 2.066 ( -0.916 -0.916 -0.916) 1.587 2.114 ( 0.765 0.765 0.765) 1.325 2.114 ( 0.765 0.765 0.765) 1.325 2.142 ( -0.838 -0.838 -0.838) 1.452 2.190 ( -0.720 -0.720 -0.720) 1.247 2.190 ( -0.720 -0.720 -0.720) 1.247 2.208 ( 1.466 1.466 1.466) 2.539 2.218 ( -0.775 -0.775 -0.775) 1.343 2.218 ( -0.775 -0.775 -0.775) 1.343 2.227 ( 0.030 0.030 0.030) 0.052 2.270 ( -0.194 -0.194 -0.194) 0.335 2.279 ( 1.029 1.029 1.029) 1.782 2.279 ( 1.029 1.029 1.029) 1.782 2.298 ( 0.386 0.386 0.386) 0.668 2.298 ( 0.386 0.386 0.386) 0.668 2.331 ( 0.800 0.800 0.800) 1.385 2.331 ( 0.800 0.800 0.800) 1.385 2.496 ( 3.079 3.079 3.079) 5.333 2.632 ( -0.051 -0.051 -0.051) 0.088 2.672 ( 0.086 0.086 0.086) 0.148 2.672 ( 0.086 0.086 0.086) 0.148 2.947 ( -2.280 -2.280 -2.280) 3.950 2.947 ( -2.280 -2.280 -2.280) 3.950 2.955 ( -2.085 -2.085 -2.085) 3.611 3.074 ( -3.341 -3.341 -3.341) 5.786 3.215 ( 1.777 1.777 1.777) 3.078 3.236 ( 1.166 1.166 1.166) 2.020 3.236 ( 1.166 1.166 1.166) 2.020 3.296 ( -0.105 -0.105 -0.105) 0.183 3.877 ( 0.965 0.965 0.965) 1.672 3.917 ( 1.929 1.929 1.929) 3.341 3.917 ( 1.929 1.929 1.929) 3.341 3.963 ( 0.552 0.552 0.552) 0.957 3.963 ( 0.552 0.552 0.552) 0.957 3.974 ( -0.530 -0.530 -0.530) 0.918 4.023 ( 0.276 0.276 0.276) 0.478 4.076 ( -0.530 -0.530 -0.530) 0.918 4.200 ( 0.652 0.652 0.652) 1.129 4.200 ( 0.652 0.652 0.652) 1.129 4.212 ( 1.184 1.184 1.184) 2.052 4.222 ( 0.160 0.160 0.160) 0.278 4.222 ( 0.160 0.160 0.160) 0.278 4.248 ( 0.310 0.310 0.310) 0.538 4.248 ( 0.310 0.310 0.310) 0.538 4.288 ( 0.289 0.289 0.289) 0.500 4.312 ( -0.032 -0.032 -0.032) 0.055 4.312 ( -0.032 -0.032 -0.032) 0.055 4.317 ( -0.134 -0.134 -0.134) 0.233 4.340 ( 0.046 0.046 0.046) 0.080 4.340 ( 0.046 0.046 0.046) 0.080 4.376 ( -0.953 -0.953 -0.953) 1.651 4.376 ( -0.953 -0.953 -0.953) 1.651 4.379 ( -0.922 -0.922 -0.922) 1.596 4.829 ( 0.696 0.696 0.696) 1.206 4.829 ( 0.696 0.696 0.696) 1.206 4.835 ( 0.539 0.539 0.539) 0.934 4.845 ( 0.017 0.017 0.017) 0.029 4.845 ( 0.017 0.017 0.017) 0.029 4.884 ( 0.193 0.193 0.193) 0.334 4.884 ( 0.193 0.193 0.193) 0.334 4.891 ( -0.252 -0.252 -0.252) 0.437 4.924 ( -0.284 -0.284 -0.284) 0.491 4.924 ( -0.284 -0.284 -0.284) 0.491 4.948 ( -0.315 -0.315 -0.315) 0.546 4.960 ( -0.125 -0.125 -0.125) 0.217 4.961 ( -0.707 -0.707 -0.707) 1.224 4.961 ( -0.707 -0.707 -0.707) 1.224 5.009 ( -0.663 -0.663 -0.663) 1.148 5.009 ( -0.663 -0.663 -0.663) 1.148 5.058 ( -0.121 -0.121 -0.121) 0.210 5.067 ( -0.107 -0.107 -0.107) 0.185 5.067 ( -0.107 -0.107 -0.107) 0.185 5.084 ( -0.214 -0.214 -0.214) 0.371 5.091 ( 0.856 0.856 0.856) 1.483 5.091 ( 0.856 0.856 0.856) 1.483 5.104 ( 0.528 0.528 0.528) 0.915 5.104 ( 0.528 0.528 0.528) 0.915 5.130 ( 0.159 0.159 0.159) 0.276 5.130 ( 0.159 0.159 0.159) 0.276 5.138 ( 0.308 0.308 0.308) 0.533 5.138 ( 0.308 0.308 0.308) 0.533 5.149 ( 0.207 0.207 0.207) 0.358 5.162 ( 0.056 0.056 0.056) 0.096 5.170 ( 0.153 0.153 0.153) 0.265 5.170 ( 0.153 0.153 0.153) 0.265 5.241 ( 0.838 0.838 0.838) 1.452 5.250 ( -0.094 -0.094 -0.094) 0.163 5.250 ( -0.094 -0.094 -0.094) 0.163 5.289 ( -1.181 -1.181 -1.181) 2.045 5.323 ( -0.513 -0.513 -0.513) 0.888 5.346 ( -0.273 -0.273 -0.273) 0.473 5.346 ( -0.273 -0.273 -0.273) 0.473 5.363 ( -0.472 -0.472 -0.472) 0.818 5.464 ( 1.539 1.539 1.539) 2.666 5.509 ( 0.700 0.700 0.700) 1.213 5.509 ( 0.700 0.700 0.700) 1.213 5.524 ( 0.568 0.568 0.568) 0.983 5.532 ( 0.934 0.934 0.934) 1.618 5.551 ( 1.060 1.060 1.060) 1.835 5.551 ( 1.060 1.060 1.060) 1.835 5.608 ( 1.701 1.701 1.701) 2.946 5.608 ( 1.701 1.701 1.701) 2.946 5.622 ( 1.029 1.029 1.029) 1.782 5.622 ( 1.029 1.029 1.029) 1.782 5.624 ( 0.303 0.303 0.303) 0.525 5.629 ( -0.344 -0.344 -0.344) 0.595 5.637 ( 0.108 0.108 0.108) 0.188 5.647 ( 0.679 0.679 0.679) 1.176 5.647 ( 0.679 0.679 0.679) 1.176 5.649 ( 0.208 0.208 0.208) 0.361 5.665 ( 0.503 0.503 0.503) 0.872 5.668 ( 0.106 0.106 0.106) 0.184 5.668 ( 0.106 0.106 0.106) 0.184 5.725 ( 0.057 0.057 0.057) 0.099 5.750 ( -1.256 -1.256 -1.256) 2.176 5.760 ( -0.873 -0.873 -0.873) 1.512 5.760 ( -0.873 -0.873 -0.873) 1.512 5.808 ( -0.719 -0.719 -0.719) 1.245 5.810 ( -0.707 -0.707 -0.707) 1.224 5.810 ( -0.707 -0.707 -0.707) 1.224 5.846 ( -1.630 -1.630 -1.630) 2.824 5.846 ( -1.630 -1.630 -1.630) 2.824 5.850 ( -1.594 -1.594 -1.594) 2.761 5.887 ( -1.598 -1.598 -1.598) 2.768 5.887 ( -1.598 -1.598 -1.598) 2.768 5.965 ( 0.937 0.937 0.937) 1.622 6.003 ( 0.430 0.430 0.430) 0.745 6.022 ( -0.632 -0.632 -0.632) 1.095 6.022 ( -0.632 -0.632 -0.632) 1.095 6.087 ( 0.686 0.686 0.686) 1.188 6.120 ( 0.036 0.036 0.036) 0.063 6.141 ( -0.324 -0.324 -0.324) 0.562 6.141 ( -0.324 -0.324 -0.324) 0.562 6.251 ( 0.592 0.592 0.592) 1.026 6.251 ( 0.592 0.592 0.592) 1.026 6.268 ( 0.332 0.332 0.332) 0.575 6.268 ( 0.332 0.332 0.332) 0.575 6.278 ( 0.812 0.812 0.812) 1.406 6.303 ( -0.305 -0.305 -0.305) 0.529 6.303 ( -0.305 -0.305 -0.305) 0.529 6.327 ( 0.495 0.495 0.495) 0.857 6.327 ( 0.495 0.495 0.495) 0.857 6.327 ( -0.730 -0.730 -0.730) 1.265 6.354 ( -0.121 -0.121 -0.121) 0.209 6.354 ( -0.121 -0.121 -0.121) 0.209 6.395 ( -0.423 -0.423 -0.423) 0.733 6.395 ( -0.423 -0.423 -0.423) 0.733 6.408 ( -0.312 -0.312 -0.312) 0.540 6.446 ( -1.185 -1.185 -1.185) 2.052 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -1.997 4.385 6.077) 7.756 0.716 ( 1.997 4.385 6.077) 7.756 0.777 ( -2.760 6.839 3.804) 8.298 0.777 ( 2.760 6.839 3.804) 8.298 0.952 ( -1.397 -5.089 0.244) 5.283 0.952 ( 1.397 -5.089 0.244) 5.283 0.987 ( -2.498 -0.995 -3.556) 4.459 0.987 ( 2.498 -0.995 -3.556) 4.459 1.050 ( -0.772 2.529 -0.734) 2.744 1.050 ( 0.772 2.529 -0.734) 2.744 1.093 ( -4.041 -0.857 0.657) 4.182 1.093 ( 4.041 -0.857 0.657) 4.182 1.152 ( -3.338 0.218 -0.658) 3.409 1.152 ( 3.338 0.218 -0.658) 3.409 1.190 ( -2.370 -0.808 -1.366) 2.852 1.190 ( 2.370 -0.808 -1.366) 2.852 1.203 ( -0.916 0.531 1.389) 1.747 1.203 ( 0.916 0.531 1.389) 1.747 1.219 ( -0.616 -0.832 -0.388) 1.106 1.219 ( 0.616 -0.832 -0.388) 1.106 1.259 ( -3.312 1.677 3.244) 4.930 1.259 ( 3.312 1.677 3.244) 4.930 1.275 ( -0.309 -0.554 -0.737) 0.972 1.275 ( 0.309 -0.554 -0.737) 0.972 1.303 ( -1.051 -1.005 0.555) 1.556 1.303 ( 1.051 -1.005 0.555) 1.556 1.352 ( -1.496 0.523 0.089) 1.587 1.352 ( 1.496 0.523 0.089) 1.587 1.365 ( -1.404 -0.946 -1.990) 2.612 1.365 ( 1.404 -0.946 -1.990) 2.612 1.386 ( -0.865 -1.163 -0.150) 1.457 1.386 ( 0.865 -1.163 -0.150) 1.457 1.403 ( -2.210 1.539 -0.597) 2.758 1.403 ( 2.210 1.539 -0.597) 2.758 1.440 ( -1.769 -0.778 -0.338) 1.962 1.440 ( 1.769 -0.778 -0.338) 1.962 1.457 ( -0.840 -0.102 -0.669) 1.079 1.457 ( 0.840 -0.102 -0.669) 1.079 1.479 ( -1.473 1.153 -0.675) 1.988 1.479 ( 1.473 1.153 -0.675) 1.988 1.514 ( -1.193 0.586 0.127) 1.335 1.514 ( 1.193 0.586 0.127) 1.335 1.548 ( -1.450 0.142 2.312) 2.733 1.548 ( 1.450 0.142 2.312) 2.733 1.584 ( -0.870 1.819 0.641) 2.116 1.584 ( 0.870 1.819 0.641) 2.116 1.604 ( -0.780 -2.334 -0.037) 2.461 1.604 ( 0.780 -2.334 -0.037) 2.461 1.618 ( -1.981 0.746 -0.236) 2.130 1.618 ( 1.981 0.746 -0.236) 2.130 1.644 ( -2.133 -1.991 -0.770) 3.017 1.644 ( 2.133 -1.991 -0.770) 3.017 1.694 ( -1.708 -0.786 -1.224) 2.243 1.694 ( 1.708 -0.786 -1.224) 2.243 1.758 ( -3.738 -0.358 -0.602) 3.803 1.758 ( 3.738 -0.358 -0.602) 3.803 1.795 ( -0.120 0.656 -1.552) 1.689 1.795 ( 0.120 0.656 -1.552) 1.689 1.820 ( -2.283 -1.982 0.916) 3.159 1.820 ( 2.283 -1.982 0.916) 3.159 1.859 ( -1.115 -1.513 -0.588) 1.969 1.859 ( 1.115 -1.513 -0.588) 1.969 1.916 ( -0.943 -1.161 -5.115) 5.329 1.916 ( 0.943 -1.161 -5.115) 5.329 1.971 ( -2.094 -1.225 0.718) 2.530 1.971 ( 2.094 -1.225 0.718) 2.530 2.048 ( -1.893 -0.779 -0.897) 2.235 2.048 ( 1.893 -0.779 -0.897) 2.235 2.131 ( -1.134 -0.265 -0.558) 1.291 2.131 ( 1.134 -0.265 -0.558) 1.291 2.156 ( -1.374 -0.285 1.219) 1.859 2.156 ( 1.374 -0.285 1.219) 1.859 2.189 ( -0.903 -0.956 -1.251) 1.815 2.189 ( 0.903 -0.956 -1.251) 1.815 2.209 ( -1.258 0.668 -0.688) 1.582 2.209 ( 1.258 0.668 -0.688) 1.582 2.253 ( -1.631 0.061 0.366) 1.673 2.253 ( 1.631 0.061 0.366) 1.673 2.279 ( -0.450 -0.171 1.453) 1.531 2.279 ( 0.450 -0.171 1.453) 1.531 2.315 ( -0.536 1.668 1.090) 2.064 2.315 ( 0.536 1.668 1.090) 2.064 2.341 ( -0.378 0.802 0.121) 0.894 2.341 ( 0.378 0.802 0.121) 0.894 2.578 ( -4.619 2.058 1.873) 5.393 2.578 ( 4.619 2.058 1.873) 5.393 2.678 ( -0.950 -0.046 0.025) 0.951 2.678 ( 0.950 -0.046 0.025) 0.951 2.903 ( -0.375 -2.475 -2.058) 3.241 2.903 ( 0.375 -2.475 -2.058) 3.241 3.000 ( -3.731 -3.835 -4.200) 6.802 3.000 ( 3.731 -3.835 -4.200) 6.802 3.239 ( -0.546 1.347 1.553) 2.127 3.239 ( 0.546 1.347 1.553) 2.127 3.274 ( -1.940 0.386 0.176) 1.986 3.274 ( 1.940 0.386 0.176) 1.986 3.909 ( -2.016 1.734 1.448) 3.028 3.909 ( 2.016 1.734 1.448) 3.028 3.945 ( -0.967 2.504 3.109) 4.107 3.945 ( 0.967 2.504 3.109) 4.107 3.988 ( -0.715 -0.815 -1.079) 1.530 3.988 ( 0.715 -0.815 -1.079) 1.530 4.043 ( -2.470 0.025 0.033) 2.470 4.043 ( 2.470 0.025 0.033) 2.470 4.206 ( -0.575 0.846 1.047) 1.464 4.206 ( 0.575 0.846 1.047) 1.464 4.228 ( -0.559 0.310 0.254) 0.688 4.228 ( 0.559 0.310 0.254) 0.688 4.242 ( -1.235 0.922 0.912) 1.791 4.242 ( 1.235 0.922 0.912) 1.791 4.259 ( -2.391 1.138 0.994) 2.829 4.259 ( 2.391 1.138 0.994) 2.829 4.318 ( -0.966 0.026 -0.700) 1.193 4.318 ( 0.966 0.026 -0.700) 1.193 4.330 ( -0.930 -1.492 0.332) 1.789 4.330 ( 0.930 -1.492 0.332) 1.789 4.346 ( -0.632 -0.241 -1.754) 1.880 4.346 ( 0.632 -0.241 -1.754) 1.880 4.371 ( -0.458 -1.548 -1.157) 1.986 4.371 ( 0.458 -1.548 -1.157) 1.986 4.835 ( -0.255 0.783 0.972) 1.274 4.835 ( 0.255 0.783 0.972) 1.274 4.846 ( -0.383 0.871 0.930) 1.331 4.846 ( 0.383 0.871 0.930) 1.331 4.866 ( -1.592 0.747 0.220) 1.772 4.866 ( 1.592 0.747 0.220) 1.772 4.892 ( -0.667 -0.499 0.342) 0.901 4.892 ( 0.667 -0.499 0.342) 0.901 4.914 ( -0.817 0.274 -0.025) 0.862 4.914 ( 0.817 0.274 -0.025) 0.862 4.944 ( -0.911 -0.763 -1.138) 1.646 4.944 ( 0.911 -0.763 -1.138) 1.646 4.967 ( -0.354 -0.819 -1.029) 1.362 4.967 ( 0.354 -0.819 -1.029) 1.362 4.996 ( -0.457 -1.633 -1.254) 2.108 4.996 ( 0.457 -1.633 -1.254) 2.108 5.060 ( -0.298 -0.110 -0.007) 0.318 5.060 ( 0.298 -0.110 -0.007) 0.318 5.074 ( -0.592 -0.229 -0.431) 0.767 5.074 ( 0.592 -0.229 -0.431) 0.767 5.100 ( -0.321 0.577 0.597) 0.890 5.100 ( 0.321 0.577 0.597) 0.890 5.116 ( -0.840 0.520 0.925) 1.353 5.116 ( 0.840 0.520 0.925) 1.353 5.126 ( -0.839 0.970 0.598) 1.415 5.126 ( 0.839 0.970 0.598) 1.415 5.142 ( -0.042 0.425 0.628) 0.760 5.142 ( 0.042 0.425 0.628) 0.760 5.161 ( -0.598 -0.244 -0.318) 0.720 5.161 ( 0.598 -0.244 -0.318) 0.720 5.169 ( -0.243 0.051 -0.117) 0.274 5.169 ( 0.243 0.051 -0.117) 0.274 5.248 ( -0.175 0.154 0.337) 0.410 5.248 ( 0.175 0.154 0.337) 0.410 5.267 ( -1.153 -0.451 -0.660) 1.403 5.267 ( 1.153 -0.451 -0.660) 1.403 5.326 ( -0.954 0.141 0.372) 1.033 5.326 ( 0.954 0.141 0.372) 1.033 5.353 ( -0.449 -0.340 -0.591) 0.816 5.353 ( 0.449 -0.340 -0.591) 0.816 5.493 ( -1.269 1.833 1.503) 2.688 5.493 ( 1.269 1.833 1.503) 2.688 5.523 ( -0.288 0.485 1.724) 1.814 5.523 ( 0.288 0.485 1.724) 1.814 5.554 ( -0.321 1.837 -0.026) 1.865 5.554 ( 0.321 1.837 -0.026) 1.865 5.597 ( -2.299 -0.254 0.743) 2.429 5.597 ( 2.299 -0.254 0.743) 2.429 5.621 ( -0.238 1.277 1.370) 1.888 5.621 ( 0.238 1.277 1.370) 1.888 5.626 ( -0.098 0.237 0.932) 0.966 5.626 ( 0.098 0.237 0.932) 0.966 5.640 ( -0.531 1.217 0.269) 1.355 5.640 ( 0.531 1.217 0.269) 1.355 5.653 ( -0.479 0.449 1.079) 1.263 5.653 ( 0.479 0.449 1.079) 1.263 5.686 ( -1.679 -0.351 -0.104) 1.718 5.686 ( 1.679 -0.351 -0.104) 1.718 5.704 ( -2.096 0.060 0.453) 2.146 5.704 ( 2.096 0.060 0.453) 2.146 5.709 ( -2.384 0.078 -0.009) 2.385 5.709 ( 2.384 0.078 -0.009) 2.385 5.740 ( -3.156 0.057 -0.492) 3.195 5.740 ( 3.156 0.057 -0.492) 3.195 5.762 ( -1.217 0.442 -0.586) 1.421 5.762 ( 1.217 0.442 -0.586) 1.421 5.830 ( -0.616 -2.713 -1.823) 3.326 5.830 ( 0.616 -2.713 -1.823) 3.326 5.843 ( -0.711 -2.261 -2.605) 3.522 5.843 ( 0.711 -2.261 -2.605) 3.522 5.864 ( -1.023 -2.090 -2.110) 3.141 5.864 ( 1.023 -2.090 -2.110) 3.141 5.988 ( -1.444 0.590 0.974) 1.839 5.988 ( 1.444 0.590 0.974) 1.839 6.018 ( -0.398 -0.194 -0.530) 0.691 6.018 ( 0.398 -0.194 -0.530) 0.691 6.107 ( -1.121 0.473 0.518) 1.322 6.107 ( 1.121 0.473 0.518) 1.322 6.138 ( -0.433 -0.878 -0.857) 1.301 6.138 ( 0.433 -0.878 -0.857) 1.301 6.261 ( -0.439 0.476 0.580) 0.870 6.261 ( 0.439 0.476 0.580) 0.870 6.277 ( -1.120 0.503 0.583) 1.359 6.277 ( 1.120 0.503 0.583) 1.359 6.288 ( -0.987 0.147 -0.010) 0.998 6.288 ( 0.987 0.147 -0.010) 0.998 6.308 ( -0.966 -0.244 -0.076) 1.000 6.308 ( 0.966 -0.244 -0.076) 1.000 6.335 ( -0.439 0.567 0.095) 0.724 6.335 ( 0.439 0.567 0.095) 0.724 6.350 ( -0.335 -0.205 -0.003) 0.393 6.350 ( 0.335 -0.205 -0.003) 0.393 6.387 ( -0.444 0.102 -0.046) 0.458 6.387 ( 0.444 0.102 -0.046) 0.458 6.421 ( -1.214 -1.271 -1.087) 2.067 6.421 ( 1.214 -1.271 -1.087) 2.067 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -1.665 -6.307 5.069) 8.261 0.827 ( 0.739 -6.263 5.069) 8.091 0.827 ( -0.739 6.263 5.069) 8.091 0.827 ( 1.665 6.307 5.069) 8.261 0.918 ( -1.129 -6.135 1.454) 6.405 0.918 ( 0.913 -6.126 1.454) 6.362 0.918 ( -0.913 6.126 1.454) 6.362 0.918 ( 1.129 6.135 1.454) 6.405 1.093 ( -3.349 -0.985 -1.523) 3.808 1.093 ( -2.732 0.181 -1.523) 3.134 1.093 ( 2.732 -0.181 -1.523) 3.134 1.093 ( 3.349 0.985 -1.523) 3.808 1.146 ( -2.674 -2.428 -4.062) 5.436 1.146 ( 2.617 -2.413 -4.062) 5.401 1.146 ( -2.617 2.413 -4.062) 5.401 1.146 ( 2.674 2.428 -4.062) 5.436 1.222 ( -1.067 -1.443 -0.246) 1.812 1.222 ( 0.946 -1.422 -0.246) 1.726 1.222 ( -0.946 1.422 -0.246) 1.726 1.222 ( 1.067 1.443 -0.246) 1.812 1.280 ( -2.181 -0.896 1.223) 2.656 1.280 ( -1.314 0.212 1.223) 1.807 1.280 ( 1.314 -0.212 1.223) 1.807 1.280 ( 2.181 0.896 1.223) 2.656 1.302 ( -0.809 -2.850 -0.438) 2.995 1.302 ( 0.799 -2.849 -0.438) 2.991 1.302 ( -0.799 2.849 -0.438) 2.991 1.302 ( 0.809 2.850 -0.438) 2.995 1.384 ( -2.002 -2.004 -0.294) 2.848 1.384 ( 2.001 -2.004 -0.294) 2.847 1.384 ( -2.001 2.004 -0.294) 2.847 1.384 ( 2.002 2.004 -0.294) 2.848 1.421 ( -0.939 -1.693 -0.624) 2.034 1.421 ( 0.938 -1.693 -0.624) 2.033 1.421 ( -0.938 1.693 -0.624) 2.033 1.421 ( 0.939 1.693 -0.624) 2.034 1.479 ( -0.954 -1.324 0.452) 1.694 1.479 ( 0.658 -1.278 0.452) 1.507 1.479 ( -0.658 1.278 0.452) 1.507 1.479 ( 0.954 1.324 0.452) 1.694 1.538 ( -3.577 -3.546 -0.172) 5.039 1.538 ( -0.289 -3.065 -0.172) 3.084 1.538 ( 0.289 3.065 -0.172) 3.084 1.538 ( 3.577 3.546 -0.172) 5.039 1.599 ( -1.723 -1.539 1.195) 2.601 1.599 ( 1.701 -1.533 1.195) 2.583 1.599 ( -1.701 1.533 1.195) 2.583 1.599 ( 1.723 1.539 1.195) 2.601 1.620 ( -1.459 -3.063 1.065) 3.556 1.620 ( 1.228 -3.038 1.065) 3.446 1.620 ( -1.228 3.038 1.065) 3.446 1.620 ( 1.459 3.063 1.065) 3.556 1.718 ( -3.545 -3.406 -0.356) 4.929 1.718 ( 1.741 -3.036 -0.356) 3.518 1.718 ( -1.741 3.036 -0.356) 3.518 1.718 ( 3.545 3.406 -0.356) 4.929 1.777 ( -1.125 -0.632 0.348) 1.337 1.777 ( -0.098 -0.293 0.348) 0.465 1.777 ( 0.098 0.293 0.348) 0.465 1.777 ( 1.125 0.632 0.348) 1.337 1.868 ( -0.718 -1.746 -4.526) 4.904 1.868 ( 0.410 -1.721 -4.526) 4.859 1.868 ( -0.410 1.721 -4.526) 4.859 1.868 ( 0.718 1.746 -4.526) 4.904 2.010 ( -2.504 -2.803 0.704) 3.824 2.010 ( 1.948 -2.690 0.704) 3.395 2.010 ( -1.948 2.690 0.704) 3.395 2.010 ( 2.504 2.803 0.704) 3.824 2.148 ( -1.937 -1.572 -0.413) 2.529 2.148 ( 0.321 -1.249 -0.413) 1.354 2.148 ( -0.321 1.249 -0.413) 1.354 2.148 ( 1.937 1.572 -0.413) 2.529 2.192 ( -1.550 -1.436 -1.692) 2.706 2.192 ( 1.205 -1.350 -1.692) 2.477 2.192 ( -1.205 1.350 -1.692) 2.477 2.192 ( 1.550 1.436 -1.692) 2.706 2.266 ( -1.284 -0.980 1.834) 2.444 2.266 ( 0.264 -0.752 1.834) 2.000 2.266 ( -0.264 0.752 1.834) 2.000 2.266 ( 1.284 0.980 1.834) 2.444 2.342 ( -0.389 -0.707 0.929) 1.231 2.342 ( -0.113 -0.682 0.929) 1.158 2.342 ( 0.113 0.682 0.929) 1.158 2.342 ( 0.389 0.707 0.929) 1.231 2.638 ( -3.486 -3.419 2.143) 5.333 2.638 ( 2.842 -3.267 2.143) 4.832 2.638 ( -2.842 3.267 2.143) 4.832 2.638 ( 3.486 3.419 2.143) 5.333 2.917 ( -3.331 -3.547 -4.822) 6.850 2.917 ( 3.295 -3.538 -4.822) 6.828 2.917 ( -3.295 3.538 -4.822) 6.828 2.917 ( 3.331 3.547 -4.822) 6.850 3.265 ( -0.988 -1.107 0.817) 1.694 3.265 ( 0.926 -1.093 0.817) 1.649 3.265 ( -0.926 1.093 0.817) 1.649 3.265 ( 0.988 1.107 0.817) 1.694 3.946 ( -1.904 -1.720 1.609) 3.029 3.946 ( 1.489 -1.615 1.609) 2.723 3.946 ( -1.489 1.615 1.609) 2.723 3.946 ( 1.904 1.720 1.609) 3.029 4.018 ( -2.230 -2.388 0.760) 3.354 4.018 ( 0.830 -2.152 0.760) 2.429 4.018 ( -0.830 2.152 0.760) 2.429 4.018 ( 2.230 2.388 0.760) 3.354 4.224 ( -0.494 -0.666 0.977) 1.281 4.224 ( 0.247 -0.631 0.977) 1.189 4.224 ( -0.247 0.631 0.977) 1.189 4.224 ( 0.494 0.666 0.977) 1.281 4.271 ( -0.609 -1.571 0.736) 1.839 4.271 ( 0.232 -1.546 0.736) 1.728 4.271 ( -0.232 1.546 0.736) 1.728 4.271 ( 0.609 1.571 0.736) 1.839 4.307 ( -0.819 -1.499 -0.112) 1.712 4.307 ( 0.757 -1.491 -0.112) 1.676 4.307 ( -0.757 1.491 -0.112) 1.676 4.307 ( 0.819 1.499 -0.112) 1.712 4.348 ( -1.047 -0.781 -2.209) 2.567 4.348 ( 0.890 -0.731 -2.209) 2.492 4.348 ( -0.890 0.731 -2.209) 2.492 4.348 ( 1.047 0.781 -2.209) 2.567 4.851 ( -0.512 -0.496 1.668) 1.814 4.851 ( 0.486 -0.490 1.668) 1.805 4.851 ( -0.486 0.490 1.668) 1.805 4.851 ( 0.512 0.496 1.668) 1.814 4.884 ( -1.177 -0.639 0.259) 1.365 4.884 ( -0.425 -0.327 0.259) 0.595 4.884 ( 0.425 0.327 0.259) 0.595 4.884 ( 1.177 0.639 0.259) 1.365 4.920 ( -0.692 -0.816 -0.371) 1.132 4.920 ( 0.152 -0.743 -0.371) 0.844 4.920 ( -0.152 0.743 -0.371) 0.844 4.920 ( 0.692 0.816 -0.371) 1.132 4.968 ( -0.799 -0.824 -1.996) 2.302 4.968 ( -0.261 -0.733 -1.996) 2.142 4.968 ( 0.261 0.733 -1.996) 2.142 4.968 ( 0.799 0.824 -1.996) 2.302 5.065 ( -0.393 -0.493 -0.289) 0.693 5.065 ( 0.287 -0.474 -0.289) 0.625 5.065 ( -0.287 0.474 -0.289) 0.625 5.065 ( 0.393 0.493 -0.289) 0.693 5.115 ( -0.484 -0.572 0.626) 0.976 5.115 ( -0.157 -0.524 0.626) 0.832 5.115 ( 0.157 0.524 0.626) 0.832 5.115 ( 0.484 0.572 0.626) 0.976 5.141 ( -0.400 -0.335 1.313) 1.413 5.141 ( -0.295 -0.306 1.313) 1.380 5.141 ( 0.295 0.306 1.313) 1.380 5.141 ( 0.400 0.335 1.313) 1.413 5.164 ( -0.341 -0.452 -0.608) 0.831 5.164 ( 0.093 -0.422 -0.608) 0.746 5.164 ( -0.093 0.422 -0.608) 0.746 5.164 ( 0.341 0.452 -0.608) 0.831 5.256 ( -0.412 -0.589 -0.447) 0.846 5.256 ( 0.169 -0.558 -0.447) 0.735 5.256 ( -0.169 0.558 -0.447) 0.735 5.256 ( 0.412 0.589 -0.447) 0.846 5.339 ( -0.773 -0.925 0.239) 1.229 5.339 ( 0.669 -0.904 0.239) 1.150 5.339 ( -0.669 0.904 0.239) 1.150 5.339 ( 0.773 0.925 0.239) 1.229 5.521 ( -1.176 -0.921 2.101) 2.577 5.521 ( 0.364 -0.732 2.101) 2.254 5.521 ( -0.364 0.732 2.101) 2.254 5.521 ( 1.176 0.921 2.101) 2.577 5.582 ( -1.677 -1.117 0.701) 2.134 5.582 ( 0.250 -0.749 0.701) 1.055 5.582 ( -0.250 0.749 0.701) 1.055 5.582 ( 1.677 1.117 0.701) 2.134 5.633 ( -0.502 -0.503 -0.124) 0.722 5.633 ( 0.323 -0.465 -0.124) 0.579 5.633 ( -0.323 0.465 -0.124) 0.579 5.633 ( 0.502 0.503 -0.124) 0.722 5.665 ( -1.065 -1.458 0.263) 1.825 5.665 ( 0.872 -1.426 0.263) 1.692 5.665 ( -0.872 1.426 0.263) 1.692 5.665 ( 1.065 1.458 0.263) 1.825 5.700 ( -1.739 -1.473 0.486) 2.330 5.700 ( 0.300 -1.198 0.486) 1.327 5.700 ( -0.300 1.198 0.486) 1.327 5.700 ( 1.739 1.473 0.486) 2.330 5.724 ( -1.810 -2.907 1.068) 3.587 5.724 ( 1.778 -2.902 1.068) 3.567 5.724 ( -1.778 2.902 1.068) 3.567 5.724 ( 1.810 2.907 1.068) 3.587 5.765 ( -3.121 -2.564 -0.747) 4.107 5.765 ( 1.564 -2.179 -0.747) 2.785 5.765 ( -1.564 2.179 -0.747) 2.785 5.765 ( 3.121 2.564 -0.747) 4.107 5.833 ( -0.953 -1.050 -3.692) 3.955 5.833 ( 0.941 -1.047 -3.692) 3.951 5.833 ( -0.941 1.047 -3.692) 3.951 5.833 ( 0.953 1.050 -3.692) 3.955 6.005 ( -0.766 -0.962 0.164) 1.241 6.005 ( 0.756 -0.960 0.164) 1.233 6.005 ( -0.756 0.960 0.164) 1.233 6.005 ( 0.766 0.962 0.164) 1.241 6.120 ( -0.797 -0.818 -0.216) 1.162 6.120 ( 0.665 -0.788 -0.216) 1.054 6.120 ( -0.665 0.788 -0.216) 1.054 6.120 ( 0.797 0.818 -0.216) 1.162 6.274 ( -0.385 -0.635 -0.200) 0.769 6.274 ( -0.064 -0.606 -0.200) 0.641 6.274 ( 0.064 0.606 -0.200) 0.641 6.274 ( 0.385 0.635 -0.200) 0.769 6.299 ( -0.699 -0.648 0.959) 1.352 6.299 ( 0.692 -0.647 0.959) 1.348 6.299 ( -0.692 0.647 0.959) 1.348 6.299 ( 0.699 0.648 0.959) 1.352 6.342 ( -0.445 -0.285 0.069) 0.533 6.342 ( -0.363 -0.254 0.069) 0.448 6.342 ( 0.363 0.254 0.069) 0.448 6.342 ( 0.445 0.285 0.069) 0.533 6.398 ( -1.024 -0.931 -0.734) 1.567 6.398 ( 0.686 -0.850 -0.734) 1.317 6.398 ( -0.686 0.850 -0.734) 1.317 6.398 ( 1.024 0.931 -0.734) 1.567 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.557 ( -0.000 -0.000 -0.000) 0.000 1.557 ( -0.000 -0.000 -0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.709 ( -0.000 -0.000 -0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.302 ( -0.000 -0.000 -0.000) 0.000 4.302 ( -0.000 -0.000 -0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.308 ( -0.000 -0.000 -0.000) 0.000 4.308 ( -0.000 -0.000 -0.000) 0.000 4.308 ( -0.000 -0.000 -0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.127 ( -0.000 -0.000 -0.000) 0.000 5.127 ( -0.000 -0.000 -0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.156 ( 0.000 0.000 0.000) 0.000 5.156 ( 0.000 0.000 0.000) 0.000 5.156 ( 0.000 0.000 0.000) 0.000 5.156 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.587 ( -0.000 -0.000 -0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.729 ( -0.000 -0.000 -0.000) 0.000 5.729 ( -0.000 -0.000 -0.000) 0.000 5.729 ( -0.000 -0.000 -0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 5.735 ( -0.000 -0.000 -0.000) 0.000 5.735 ( -0.000 -0.000 -0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 5.755 ( -0.000 -0.000 -0.000) 0.000 5.755 ( -0.000 -0.000 -0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.340 ( 0.000 0.000 0.000) 0.000 6.340 ( 0.000 0.000 0.000) 0.000 6.340 ( 0.000 0.000 0.000) 0.000 6.340 ( 0.000 0.000 0.000) 0.000 6.389 ( 0.000 0.000 0.000) 0.000 6.389 ( 0.000 0.000 0.000) 0.000 6.389 ( 0.000 0.000 0.000) 0.000 6.389 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 92.357 92.357 92.357 0.000 0.000 -0.000 3/13824 20.0 24.218 24.218 24.218 0.000 0.000 -0.000 3/13824 30.0 13.262 13.262 13.262 0.000 0.000 -0.000 3/13824 40.0 9.026 9.026 9.026 0.000 0.000 -0.000 3/13824 50.0 6.764 6.764 6.764 0.000 0.000 -0.000 3/13824 60.0 5.371 5.371 5.371 0.000 0.000 -0.000 3/13824 70.0 4.440 4.440 4.440 0.000 0.000 -0.000 3/13824 80.0 3.780 3.780 3.780 0.000 0.000 -0.000 3/13824 90.0 3.291 3.291 3.291 0.000 0.000 -0.000 3/13824 100.0 2.915 2.915 2.915 0.000 0.000 -0.000 3/13824 110.0 2.617 2.617 2.617 0.000 0.000 -0.000 3/13824 120.0 2.376 2.376 2.376 0.000 0.000 -0.000 3/13824 130.0 2.176 2.176 2.176 0.000 0.000 -0.000 3/13824 140.0 2.008 2.008 2.008 0.000 0.000 -0.000 3/13824 150.0 1.864 1.864 1.864 0.000 0.000 -0.000 3/13824 160.0 1.740 1.740 1.740 0.000 0.000 -0.000 3/13824 170.0 1.632 1.632 1.632 0.000 0.000 -0.000 3/13824 180.0 1.537 1.537 1.537 0.000 0.000 -0.000 3/13824 190.0 1.453 1.453 1.453 0.000 0.000 -0.000 3/13824 200.0 1.377 1.377 1.377 0.000 0.000 -0.000 3/13824 210.0 1.309 1.309 1.309 0.000 0.000 -0.000 3/13824 220.0 1.248 1.248 1.248 0.000 0.000 -0.000 3/13824 230.0 1.192 1.192 1.192 0.000 0.000 -0.000 3/13824 240.0 1.141 1.141 1.141 0.000 0.000 -0.000 3/13824 250.0 1.094 1.094 1.094 0.000 0.000 -0.000 3/13824 260.0 1.051 1.051 1.051 0.000 0.000 -0.000 3/13824 270.0 1.012 1.012 1.012 0.000 0.000 -0.000 3/13824 280.0 0.975 0.975 0.975 0.000 0.000 -0.000 3/13824 290.0 0.941 0.941 0.941 0.000 0.000 -0.000 3/13824 300.0 0.909 0.909 0.909 0.000 0.000 -0.000 3/13824 310.0 0.879 0.879 0.879 0.000 0.000 -0.000 3/13824 320.0 0.851 0.851 0.851 0.000 0.000 -0.000 3/13824 330.0 0.825 0.825 0.825 0.000 0.000 -0.000 3/13824 340.0 0.801 0.801 0.801 0.000 0.000 -0.000 3/13824 350.0 0.778 0.778 0.778 0.000 0.000 -0.000 3/13824 360.0 0.756 0.756 0.756 0.000 0.000 -0.000 3/13824 370.0 0.735 0.735 0.735 0.000 0.000 -0.000 3/13824 380.0 0.716 0.716 0.716 0.000 0.000 -0.000 3/13824 390.0 0.697 0.697 0.697 0.000 0.000 -0.000 3/13824 400.0 0.680 0.680 0.680 0.000 0.000 -0.000 3/13824 410.0 0.663 0.663 0.663 0.000 0.000 -0.000 3/13824 420.0 0.647 0.647 0.647 0.000 0.000 -0.000 3/13824 430.0 0.632 0.632 0.632 0.000 0.000 -0.000 3/13824 440.0 0.618 0.618 0.618 0.000 0.000 -0.000 3/13824 450.0 0.604 0.604 0.604 0.000 0.000 -0.000 3/13824 460.0 0.591 0.591 0.591 0.000 0.000 -0.000 3/13824 470.0 0.578 0.578 0.578 0.000 0.000 -0.000 3/13824 480.0 0.566 0.566 0.566 0.000 0.000 -0.000 3/13824 490.0 0.554 0.554 0.554 0.000 0.000 -0.000 3/13824 500.0 0.543 0.543 0.543 0.000 0.000 -0.000 3/13824 510.0 0.533 0.533 0.533 0.000 0.000 -0.000 3/13824 520.0 0.522 0.522 0.522 0.000 0.000 -0.000 3/13824 530.0 0.512 0.512 0.512 0.000 0.000 -0.000 3/13824 540.0 0.503 0.503 0.503 0.000 0.000 -0.000 3/13824 550.0 0.494 0.494 0.494 0.000 0.000 -0.000 3/13824 560.0 0.485 0.485 0.485 0.000 0.000 -0.000 3/13824 570.0 0.476 0.476 0.476 0.000 0.000 -0.000 3/13824 580.0 0.468 0.468 0.468 0.000 0.000 -0.000 3/13824 590.0 0.460 0.460 0.460 0.000 0.000 -0.000 3/13824 600.0 0.453 0.453 0.453 0.000 0.000 -0.000 3/13824 610.0 0.445 0.445 0.445 0.000 0.000 -0.000 3/13824 620.0 0.438 0.438 0.438 0.000 0.000 -0.000 3/13824 630.0 0.431 0.431 0.431 0.000 0.000 -0.000 3/13824 640.0 0.424 0.424 0.424 0.000 0.000 -0.000 3/13824 650.0 0.418 0.418 0.418 0.000 0.000 -0.000 3/13824 660.0 0.411 0.411 0.411 0.000 0.000 -0.000 3/13824 670.0 0.405 0.405 0.405 0.000 0.000 -0.000 3/13824 680.0 0.399 0.399 0.399 0.000 0.000 -0.000 3/13824 690.0 0.394 0.394 0.394 0.000 0.000 -0.000 3/13824 700.0 0.388 0.388 0.388 0.000 0.000 -0.000 3/13824 710.0 0.382 0.382 0.382 0.000 0.000 -0.000 3/13824 720.0 0.377 0.377 0.377 0.000 0.000 -0.000 3/13824 730.0 0.372 0.372 0.372 0.000 0.000 -0.000 3/13824 740.0 0.367 0.367 0.367 0.000 0.000 -0.000 3/13824 750.0 0.362 0.362 0.362 0.000 0.000 -0.000 3/13824 760.0 0.357 0.357 0.357 0.000 0.000 -0.000 3/13824 770.0 0.353 0.353 0.353 0.000 0.000 -0.000 3/13824 780.0 0.348 0.348 0.348 0.000 0.000 -0.000 3/13824 790.0 0.344 0.344 0.344 0.000 0.000 -0.000 3/13824 800.0 0.339 0.339 0.339 0.000 0.000 -0.000 3/13824 810.0 0.335 0.335 0.335 0.000 0.000 -0.000 3/13824 820.0 0.331 0.331 0.331 0.000 0.000 -0.000 3/13824 830.0 0.327 0.327 0.327 0.000 0.000 -0.000 3/13824 840.0 0.323 0.323 0.323 0.000 0.000 -0.000 3/13824 850.0 0.320 0.320 0.320 0.000 0.000 -0.000 3/13824 860.0 0.316 0.316 0.316 0.000 0.000 -0.000 3/13824 870.0 0.312 0.312 0.312 0.000 0.000 -0.000 3/13824 880.0 0.309 0.309 0.309 0.000 0.000 -0.000 3/13824 890.0 0.305 0.305 0.305 0.000 0.000 -0.000 3/13824 900.0 0.302 0.302 0.302 0.000 0.000 -0.000 3/13824 910.0 0.298 0.298 0.298 0.000 0.000 -0.000 3/13824 920.0 0.295 0.295 0.295 0.000 0.000 -0.000 3/13824 930.0 0.292 0.292 0.292 0.000 0.000 -0.000 3/13824 940.0 0.289 0.289 0.289 0.000 0.000 -0.000 3/13824 950.0 0.286 0.286 0.286 0.000 0.000 -0.000 3/13824 960.0 0.283 0.283 0.283 0.000 0.000 -0.000 3/13824 970.0 0.280 0.280 0.280 0.000 0.000 -0.000 3/13824 980.0 0.277 0.277 0.277 0.000 0.000 -0.000 3/13824 990.0 0.274 0.274 0.274 0.000 0.000 -0.000 3/13824 1000.0 0.272 0.272 0.272 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:44:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|