----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:21:19]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.419876246395789 0.000000000000000 0.000000000000000 b -3.709938123197895 6.425801322315478 0.000000000000000 c 0.000000000000000 0.000000000000000 16.853971260000002 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 2 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 *3 Cs 0.33333333333333 0.66666666666667 0.92495908581033 132.905 4 Cs 0.66666666666667 0.33333333333333 0.42495908581033 132.905 5 Cs 0.66666666666667 0.33333333333333 0.07504091418967 132.905 6 Cs 0.33333333333333 0.66666666666667 0.57504091418967 132.905 *7 Mo 0.33333333333333 0.66666666666667 0.18076036498629 95.960 8 Mo 0.66666666666667 0.33333333333333 0.68076036498629 95.960 9 Mo 0.66666666666667 0.33333333333333 0.81923963501371 95.960 10 Mo 0.33333333333333 0.66666666666667 0.31923963501371 95.960 *11 Cl 0.49621118223275 0.50378881776725 0.75000000000000 35.453 12 Cl 0.50378881776725 0.00757763553450 0.25000000000000 35.453 13 Cl 0.99242236446550 0.49621118223275 0.25000000000000 35.453 14 Cl 0.00757763553450 0.50378881776725 0.75000000000000 35.453 15 Cl 0.49621118223275 0.99242236446550 0.75000000000000 35.453 16 Cl 0.50378881776725 0.49621118223275 0.25000000000000 35.453 *17 Cl 0.81942445063209 0.18057554936791 0.90002843915536 35.453 18 Cl 0.18057554936791 0.36115109873582 0.40002843915536 35.453 19 Cl 0.63884890126418 0.81942445063209 0.40002843915536 35.453 20 Cl 0.36115109873582 0.18057554936791 0.90002843915536 35.453 21 Cl 0.81942445063209 0.63884890126418 0.90002843915536 35.453 22 Cl 0.18057554936791 0.81942445063209 0.09997156084464 35.453 23 Cl 0.18057554936791 0.36115109873582 0.09997156084464 35.453 24 Cl 0.18057554936791 0.81942445063209 0.40002843915536 35.453 25 Cl 0.63884890126418 0.81942445063209 0.09997156084464 35.453 26 Cl 0.36115109873582 0.18057554936791 0.59997156084464 35.453 27 Cl 0.81942445063209 0.18057554936791 0.59997156084464 35.453 28 Cl 0.81942445063209 0.63884890126418 0.59997156084464 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.419876246395789 0.000000000000000 0.000000000000000 b -3.709938123197895 6.425801322315478 0.000000000000000 c 0.000000000000000 0.000000000000000 16.853971260000002 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 2 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 2 *3 Cs 0.33333333333333 0.66666666666667 0.92495908581033 132.905 > 3 4 Cs 0.66666666666667 0.33333333333333 0.42495908581033 132.905 > 4 5 Cs 0.66666666666667 0.33333333333333 0.07504091418967 132.905 > 5 6 Cs 0.33333333333333 0.66666666666667 0.57504091418967 132.905 > 6 *7 Mo 0.33333333333333 0.66666666666667 0.18076036498629 95.960 > 7 8 Mo 0.66666666666667 0.33333333333333 0.68076036498629 95.960 > 8 9 Mo 0.66666666666667 0.33333333333333 0.81923963501371 95.960 > 9 10 Mo 0.33333333333333 0.66666666666667 0.31923963501371 95.960 > 10 *11 Cl 0.49621118223275 0.50378881776725 0.75000000000000 35.453 > 11 12 Cl 0.50378881776725 0.00757763553450 0.25000000000000 35.453 > 12 13 Cl 0.99242236446550 0.49621118223275 0.25000000000000 35.453 > 13 14 Cl 0.00757763553450 0.50378881776725 0.75000000000000 35.453 > 14 15 Cl 0.49621118223275 0.99242236446550 0.75000000000000 35.453 > 15 16 Cl 0.50378881776725 0.49621118223275 0.25000000000000 35.453 > 16 *17 Cl 0.81942445063209 0.18057554936791 0.90002843915536 35.453 > 17 18 Cl 0.18057554936791 0.36115109873582 0.40002843915536 35.453 > 18 19 Cl 0.63884890126418 0.81942445063209 0.40002843915536 35.453 > 19 20 Cl 0.36115109873582 0.18057554936791 0.90002843915536 35.453 > 20 21 Cl 0.81942445063209 0.63884890126418 0.90002843915536 35.453 > 21 22 Cl 0.18057554936791 0.81942445063209 0.09997156084464 35.453 > 22 23 Cl 0.18057554936791 0.36115109873582 0.09997156084464 35.453 > 23 24 Cl 0.18057554936791 0.81942445063209 0.40002843915536 35.453 > 24 25 Cl 0.63884890126418 0.81942445063209 0.09997156084464 35.453 > 25 26 Cl 0.36115109873582 0.18057554936791 0.59997156084464 35.453 > 26 27 Cl 0.81942445063209 0.18057554936791 0.59997156084464 35.453 > 27 28 Cl 0.81942445063209 0.63884890126418 0.59997156084464 35.453 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.839752492791577 0.000000000000000 0.000000000000000 b -7.419876246395790 12.851602644630956 0.000000000000000 c 0.000000000000000 0.000000000000000 16.853971260000002 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 2 6 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 2 7 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 2 8 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 2 *9 Cs 0.16666666666667 0.33333333333333 0.92495908581033 132.905 > 3 10 Cs 0.66666666666667 0.33333333333333 0.92495908581033 132.905 > 3 11 Cs 0.16666666666667 0.83333333333333 0.92495908581033 132.905 > 3 12 Cs 0.66666666666667 0.83333333333333 0.92495908581033 132.905 > 3 13 Cs 0.33333333333333 0.16666666666667 0.42495908581033 132.905 > 4 14 Cs 0.83333333333333 0.16666666666667 0.42495908581033 132.905 > 4 15 Cs 0.33333333333333 0.66666666666667 0.42495908581033 132.905 > 4 16 Cs 0.83333333333333 0.66666666666667 0.42495908581033 132.905 > 4 17 Cs 0.33333333333333 0.16666666666667 0.07504091418967 132.905 > 5 18 Cs 0.83333333333333 0.16666666666667 0.07504091418967 132.905 > 5 19 Cs 0.33333333333333 0.66666666666667 0.07504091418967 132.905 > 5 20 Cs 0.83333333333333 0.66666666666667 0.07504091418967 132.905 > 5 21 Cs 0.16666666666667 0.33333333333333 0.57504091418967 132.905 > 6 22 Cs 0.66666666666667 0.33333333333333 0.57504091418967 132.905 > 6 23 Cs 0.16666666666667 0.83333333333333 0.57504091418967 132.905 > 6 24 Cs 0.66666666666667 0.83333333333333 0.57504091418967 132.905 > 6 *25 Mo 0.16666666666667 0.33333333333333 0.18076036498629 95.960 > 7 26 Mo 0.66666666666667 0.33333333333333 0.18076036498629 95.960 > 7 27 Mo 0.16666666666667 0.83333333333333 0.18076036498629 95.960 > 7 28 Mo 0.66666666666667 0.83333333333333 0.18076036498629 95.960 > 7 29 Mo 0.33333333333333 0.16666666666667 0.68076036498629 95.960 > 8 30 Mo 0.83333333333333 0.16666666666667 0.68076036498629 95.960 > 8 31 Mo 0.33333333333333 0.66666666666667 0.68076036498629 95.960 > 8 32 Mo 0.83333333333333 0.66666666666667 0.68076036498629 95.960 > 8 33 Mo 0.33333333333333 0.16666666666667 0.81923963501371 95.960 > 9 34 Mo 0.83333333333333 0.16666666666667 0.81923963501371 95.960 > 9 35 Mo 0.33333333333333 0.66666666666667 0.81923963501371 95.960 > 9 36 Mo 0.83333333333333 0.66666666666667 0.81923963501371 95.960 > 9 37 Mo 0.16666666666667 0.33333333333333 0.31923963501371 95.960 > 10 38 Mo 0.66666666666667 0.33333333333333 0.31923963501371 95.960 > 10 39 Mo 0.16666666666667 0.83333333333333 0.31923963501371 95.960 > 10 40 Mo 0.66666666666667 0.83333333333333 0.31923963501371 95.960 > 10 *41 Cl 0.24810559111638 0.25189440888362 0.75000000000000 35.453 > 11 42 Cl 0.74810559111638 0.25189440888362 0.75000000000000 35.453 > 11 43 Cl 0.24810559111638 0.75189440888362 0.75000000000000 35.453 > 11 44 Cl 0.74810559111638 0.75189440888362 0.75000000000000 35.453 > 11 45 Cl 0.25189440888362 0.00378881776725 0.25000000000000 35.453 > 12 46 Cl 0.75189440888362 0.00378881776725 0.25000000000000 35.453 > 12 47 Cl 0.25189440888362 0.50378881776725 0.25000000000000 35.453 > 12 48 Cl 0.75189440888362 0.50378881776725 0.25000000000000 35.453 > 12 49 Cl 0.49621118223275 0.24810559111638 0.25000000000000 35.453 > 13 50 Cl 0.99621118223275 0.24810559111638 0.25000000000000 35.453 > 13 51 Cl 0.49621118223275 0.74810559111638 0.25000000000000 35.453 > 13 52 Cl 0.99621118223275 0.74810559111638 0.25000000000000 35.453 > 13 53 Cl 0.00378881776725 0.25189440888362 0.75000000000000 35.453 > 14 54 Cl 0.50378881776725 0.25189440888362 0.75000000000000 35.453 > 14 55 Cl 0.00378881776725 0.75189440888362 0.75000000000000 35.453 > 14 56 Cl 0.50378881776725 0.75189440888362 0.75000000000000 35.453 > 14 57 Cl 0.24810559111638 0.49621118223275 0.75000000000000 35.453 > 15 58 Cl 0.74810559111638 0.49621118223275 0.75000000000000 35.453 > 15 59 Cl 0.24810559111638 0.99621118223275 0.75000000000000 35.453 > 15 60 Cl 0.74810559111638 0.99621118223275 0.75000000000000 35.453 > 15 61 Cl 0.25189440888362 0.24810559111638 0.25000000000000 35.453 > 16 62 Cl 0.75189440888362 0.24810559111638 0.25000000000000 35.453 > 16 63 Cl 0.25189440888362 0.74810559111638 0.25000000000000 35.453 > 16 64 Cl 0.75189440888362 0.74810559111638 0.25000000000000 35.453 > 16 *65 Cl 0.40971222531605 0.09028777468395 0.90002843915536 35.453 > 17 66 Cl 0.90971222531605 0.09028777468395 0.90002843915536 35.453 > 17 67 Cl 0.40971222531605 0.59028777468395 0.90002843915536 35.453 > 17 68 Cl 0.90971222531605 0.59028777468395 0.90002843915536 35.453 > 17 69 Cl 0.09028777468395 0.18057554936791 0.40002843915536 35.453 > 18 70 Cl 0.59028777468395 0.18057554936791 0.40002843915536 35.453 > 18 71 Cl 0.09028777468395 0.68057554936791 0.40002843915536 35.453 > 18 72 Cl 0.59028777468395 0.68057554936791 0.40002843915536 35.453 > 18 73 Cl 0.31942445063209 0.40971222531605 0.40002843915536 35.453 > 19 74 Cl 0.81942445063209 0.40971222531605 0.40002843915536 35.453 > 19 75 Cl 0.31942445063209 0.90971222531605 0.40002843915536 35.453 > 19 76 Cl 0.81942445063209 0.90971222531605 0.40002843915536 35.453 > 19 77 Cl 0.18057554936791 0.09028777468395 0.90002843915536 35.453 > 20 78 Cl 0.68057554936791 0.09028777468395 0.90002843915536 35.453 > 20 79 Cl 0.18057554936791 0.59028777468395 0.90002843915536 35.453 > 20 80 Cl 0.68057554936791 0.59028777468395 0.90002843915536 35.453 > 20 81 Cl 0.40971222531605 0.31942445063209 0.90002843915536 35.453 > 21 82 Cl 0.90971222531605 0.31942445063209 0.90002843915536 35.453 > 21 83 Cl 0.40971222531605 0.81942445063209 0.90002843915536 35.453 > 21 84 Cl 0.90971222531605 0.81942445063209 0.90002843915536 35.453 > 21 85 Cl 0.09028777468395 0.40971222531605 0.09997156084464 35.453 > 22 86 Cl 0.59028777468395 0.40971222531605 0.09997156084464 35.453 > 22 87 Cl 0.09028777468395 0.90971222531605 0.09997156084464 35.453 > 22 88 Cl 0.59028777468395 0.90971222531605 0.09997156084464 35.453 > 22 89 Cl 0.09028777468395 0.18057554936791 0.09997156084464 35.453 > 23 90 Cl 0.59028777468395 0.18057554936791 0.09997156084464 35.453 > 23 91 Cl 0.09028777468395 0.68057554936791 0.09997156084464 35.453 > 23 92 Cl 0.59028777468395 0.68057554936791 0.09997156084464 35.453 > 23 93 Cl 0.09028777468395 0.40971222531605 0.40002843915536 35.453 > 24 94 Cl 0.59028777468395 0.40971222531605 0.40002843915536 35.453 > 24 95 Cl 0.09028777468395 0.90971222531605 0.40002843915536 35.453 > 24 96 Cl 0.59028777468395 0.90971222531605 0.40002843915536 35.453 > 24 97 Cl 0.31942445063209 0.40971222531605 0.09997156084464 35.453 > 25 98 Cl 0.81942445063209 0.40971222531605 0.09997156084464 35.453 > 25 99 Cl 0.31942445063209 0.90971222531605 0.09997156084464 35.453 > 25 100 Cl 0.81942445063209 0.90971222531605 0.09997156084464 35.453 > 25 101 Cl 0.18057554936791 0.09028777468395 0.59997156084464 35.453 > 26 102 Cl 0.68057554936791 0.09028777468395 0.59997156084464 35.453 > 26 103 Cl 0.18057554936791 0.59028777468395 0.59997156084464 35.453 > 26 104 Cl 0.68057554936791 0.59028777468395 0.59997156084464 35.453 > 26 105 Cl 0.40971222531605 0.09028777468395 0.59997156084464 35.453 > 27 106 Cl 0.90971222531605 0.09028777468395 0.59997156084464 35.453 > 27 107 Cl 0.40971222531605 0.59028777468395 0.59997156084464 35.453 > 27 108 Cl 0.90971222531605 0.59028777468395 0.59997156084464 35.453 > 27 109 Cl 0.40971222531605 0.31942445063209 0.59997156084464 35.453 > 28 110 Cl 0.90971222531605 0.31942445063209 0.59997156084464 35.453 > 28 111 Cl 0.40971222531605 0.81942445063209 0.59997156084464 35.453 > 28 112 Cl 0.90971222531605 0.81942445063209 0.59997156084464 35.453 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2595619 0.0000000 0.0000000 0.0000000 3.2595619 0.0000000 0.0000000 0.0000000 3.9393424 -------------------------- Born effective charges -------------------------- 1 Cs 1.4965192 0.0000000 -0.0000000 0.0000000 1.4965192 0.0000000 0.0000000 0.0000000 0.7077411 2 Cs 1.4965192 0.0000000 -0.0000000 0.0000000 1.4965192 0.0000000 0.0000000 0.0000000 0.7077411 3 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 4 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 5 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 6 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 7 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 8 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 9 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 10 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 11 Cl -1.0933432 0.4178460 -0.0000000 0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 12 Cl -0.3696127 -0.0000000 -0.0000000 0.0000000 -1.3345867 0.0000000 0.0000000 0.0000000 -0.6478522 13 Cl -1.0933432 -0.4178460 -0.0000000 -0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 14 Cl -1.0933432 -0.4178460 -0.0000000 -0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 15 Cl -0.3696127 -0.0000000 -0.0000000 0.0000000 -1.3345867 0.0000000 0.0000000 0.0000000 -0.6478522 16 Cl -1.0933432 0.4178460 -0.0000000 0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 17 Cl -1.0657658 0.2818107 -0.4136199 0.2818107 -0.7403588 0.2388035 -0.5984131 0.3454940 -1.2155127 18 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 0.4776071 0.0000000 0.6909880 -1.2155127 19 Cl -1.0657658 -0.2818107 -0.4136199 -0.2818107 -0.7403588 -0.2388035 -0.5984131 -0.3454940 -1.2155127 20 Cl -1.0657658 -0.2818107 0.4136199 -0.2818107 -0.7403588 0.2388035 0.5984131 0.3454940 -1.2155127 21 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 -0.4776071 0.0000000 -0.6909880 -1.2155127 22 Cl -1.0657658 0.2818107 -0.4136199 0.2818107 -0.7403588 0.2388035 -0.5984131 0.3454940 -1.2155127 23 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 -0.4776071 0.0000000 -0.6909880 -1.2155127 24 Cl -1.0657658 0.2818107 0.4136199 0.2818107 -0.7403588 -0.2388035 0.5984131 -0.3454940 -1.2155127 25 Cl -1.0657658 -0.2818107 0.4136199 -0.2818107 -0.7403588 0.2388035 0.5984131 0.3454940 -1.2155127 26 Cl -1.0657658 -0.2818107 -0.4136199 -0.2818107 -0.7403588 -0.2388035 -0.5984131 -0.3454940 -1.2155127 27 Cl -1.0657658 0.2818107 0.4136199 0.2818107 -0.7403588 -0.2388035 0.5984131 -0.3454940 -1.2155127 28 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 0.4776071 0.0000000 0.6909880 -1.2155127 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 698 Number of blocks in projector: 532 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.028 Solver_block: 100 / 160 - Time: 0.649 Solver_block: 160 / 160 - Time: 0.503 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.293 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 698 Number of blocks in projector: 532 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 10:21:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:21:32]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.419876246395789 0.000000000000000 0.000000000000000 b -3.709938123197895 6.425801322315478 0.000000000000000 c 0.000000000000000 0.000000000000000 16.853971260000002 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 2 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 3 Cs 0.33333333333333 0.66666666666667 0.92495908581033 132.905 4 Cs 0.66666666666667 0.33333333333333 0.42495908581033 132.905 5 Cs 0.66666666666667 0.33333333333333 0.07504091418967 132.905 6 Cs 0.33333333333333 0.66666666666667 0.57504091418967 132.905 7 Mo 0.33333333333333 0.66666666666667 0.18076036498629 95.960 8 Mo 0.66666666666667 0.33333333333333 0.68076036498629 95.960 9 Mo 0.66666666666667 0.33333333333333 0.81923963501371 95.960 10 Mo 0.33333333333333 0.66666666666667 0.31923963501371 95.960 11 Cl 0.49621118223275 0.50378881776725 0.75000000000000 35.453 12 Cl 0.50378881776725 0.00757763553450 0.25000000000000 35.453 13 Cl 0.99242236446550 0.49621118223275 0.25000000000000 35.453 14 Cl 0.00757763553450 0.50378881776725 0.75000000000000 35.453 15 Cl 0.49621118223275 0.99242236446550 0.75000000000000 35.453 16 Cl 0.50378881776725 0.49621118223275 0.25000000000000 35.453 17 Cl 0.81942445063209 0.18057554936791 0.90002843915536 35.453 18 Cl 0.18057554936791 0.36115109873582 0.40002843915536 35.453 19 Cl 0.63884890126418 0.81942445063209 0.40002843915536 35.453 20 Cl 0.36115109873582 0.18057554936791 0.90002843915536 35.453 21 Cl 0.81942445063209 0.63884890126418 0.90002843915536 35.453 22 Cl 0.18057554936791 0.81942445063209 0.09997156084464 35.453 23 Cl 0.18057554936791 0.36115109873582 0.09997156084464 35.453 24 Cl 0.18057554936791 0.81942445063209 0.40002843915536 35.453 25 Cl 0.63884890126418 0.81942445063209 0.09997156084464 35.453 26 Cl 0.36115109873582 0.18057554936791 0.59997156084464 35.453 27 Cl 0.81942445063209 0.18057554936791 0.59997156084464 35.453 28 Cl 0.81942445063209 0.63884890126418 0.59997156084464 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.839752492791577 0.000000000000000 0.000000000000000 b -7.419876246395790 12.851602644630956 0.000000000000000 c 0.000000000000000 0.000000000000000 16.853971260000002 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 5 6 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 5 7 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 5 8 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 5 9 Cs 0.16666666666667 0.33333333333333 0.92495908581033 132.905 > 9 10 Cs 0.66666666666667 0.33333333333333 0.92495908581033 132.905 > 9 11 Cs 0.16666666666667 0.83333333333333 0.92495908581033 132.905 > 9 12 Cs 0.66666666666667 0.83333333333333 0.92495908581033 132.905 > 9 13 Cs 0.33333333333333 0.16666666666667 0.42495908581033 132.905 > 13 14 Cs 0.83333333333333 0.16666666666667 0.42495908581033 132.905 > 13 15 Cs 0.33333333333333 0.66666666666667 0.42495908581033 132.905 > 13 16 Cs 0.83333333333333 0.66666666666667 0.42495908581033 132.905 > 13 17 Cs 0.33333333333333 0.16666666666667 0.07504091418967 132.905 > 17 18 Cs 0.83333333333333 0.16666666666667 0.07504091418967 132.905 > 17 19 Cs 0.33333333333333 0.66666666666667 0.07504091418967 132.905 > 17 20 Cs 0.83333333333333 0.66666666666667 0.07504091418967 132.905 > 17 21 Cs 0.16666666666667 0.33333333333333 0.57504091418967 132.905 > 21 22 Cs 0.66666666666667 0.33333333333333 0.57504091418967 132.905 > 21 23 Cs 0.16666666666667 0.83333333333333 0.57504091418967 132.905 > 21 24 Cs 0.66666666666667 0.83333333333333 0.57504091418967 132.905 > 21 25 Mo 0.16666666666667 0.33333333333333 0.18076036498629 95.960 > 25 26 Mo 0.66666666666667 0.33333333333333 0.18076036498629 95.960 > 25 27 Mo 0.16666666666667 0.83333333333333 0.18076036498629 95.960 > 25 28 Mo 0.66666666666667 0.83333333333333 0.18076036498629 95.960 > 25 29 Mo 0.33333333333333 0.16666666666667 0.68076036498629 95.960 > 29 30 Mo 0.83333333333333 0.16666666666667 0.68076036498629 95.960 > 29 31 Mo 0.33333333333333 0.66666666666667 0.68076036498629 95.960 > 29 32 Mo 0.83333333333333 0.66666666666667 0.68076036498629 95.960 > 29 33 Mo 0.33333333333333 0.16666666666667 0.81923963501371 95.960 > 33 34 Mo 0.83333333333333 0.16666666666667 0.81923963501371 95.960 > 33 35 Mo 0.33333333333333 0.66666666666667 0.81923963501371 95.960 > 33 36 Mo 0.83333333333333 0.66666666666667 0.81923963501371 95.960 > 33 37 Mo 0.16666666666667 0.33333333333333 0.31923963501371 95.960 > 37 38 Mo 0.66666666666667 0.33333333333333 0.31923963501371 95.960 > 37 39 Mo 0.16666666666667 0.83333333333333 0.31923963501371 95.960 > 37 40 Mo 0.66666666666667 0.83333333333333 0.31923963501371 95.960 > 37 41 Cl 0.24810559111638 0.25189440888362 0.75000000000000 35.453 > 41 42 Cl 0.74810559111638 0.25189440888362 0.75000000000000 35.453 > 41 43 Cl 0.24810559111638 0.75189440888362 0.75000000000000 35.453 > 41 44 Cl 0.74810559111638 0.75189440888362 0.75000000000000 35.453 > 41 45 Cl 0.25189440888362 0.00378881776725 0.25000000000000 35.453 > 45 46 Cl 0.75189440888362 0.00378881776725 0.25000000000000 35.453 > 45 47 Cl 0.25189440888362 0.50378881776725 0.25000000000000 35.453 > 45 48 Cl 0.75189440888362 0.50378881776725 0.25000000000000 35.453 > 45 49 Cl 0.49621118223275 0.24810559111638 0.25000000000000 35.453 > 49 50 Cl 0.99621118223275 0.24810559111638 0.25000000000000 35.453 > 49 51 Cl 0.49621118223275 0.74810559111638 0.25000000000000 35.453 > 49 52 Cl 0.99621118223275 0.74810559111638 0.25000000000000 35.453 > 49 53 Cl 0.00378881776725 0.25189440888362 0.75000000000000 35.453 > 53 54 Cl 0.50378881776725 0.25189440888362 0.75000000000000 35.453 > 53 55 Cl 0.00378881776725 0.75189440888362 0.75000000000000 35.453 > 53 56 Cl 0.50378881776725 0.75189440888362 0.75000000000000 35.453 > 53 57 Cl 0.24810559111638 0.49621118223275 0.75000000000000 35.453 > 57 58 Cl 0.74810559111638 0.49621118223275 0.75000000000000 35.453 > 57 59 Cl 0.24810559111638 0.99621118223275 0.75000000000000 35.453 > 57 60 Cl 0.74810559111638 0.99621118223275 0.75000000000000 35.453 > 57 61 Cl 0.25189440888362 0.24810559111638 0.25000000000000 35.453 > 61 62 Cl 0.75189440888362 0.24810559111638 0.25000000000000 35.453 > 61 63 Cl 0.25189440888362 0.74810559111638 0.25000000000000 35.453 > 61 64 Cl 0.75189440888362 0.74810559111638 0.25000000000000 35.453 > 61 65 Cl 0.40971222531605 0.09028777468395 0.90002843915536 35.453 > 65 66 Cl 0.90971222531605 0.09028777468395 0.90002843915536 35.453 > 65 67 Cl 0.40971222531605 0.59028777468395 0.90002843915536 35.453 > 65 68 Cl 0.90971222531605 0.59028777468395 0.90002843915536 35.453 > 65 69 Cl 0.09028777468395 0.18057554936791 0.40002843915536 35.453 > 69 70 Cl 0.59028777468395 0.18057554936791 0.40002843915536 35.453 > 69 71 Cl 0.09028777468395 0.68057554936791 0.40002843915536 35.453 > 69 72 Cl 0.59028777468395 0.68057554936791 0.40002843915536 35.453 > 69 73 Cl 0.31942445063209 0.40971222531605 0.40002843915536 35.453 > 73 74 Cl 0.81942445063209 0.40971222531605 0.40002843915536 35.453 > 73 75 Cl 0.31942445063209 0.90971222531605 0.40002843915536 35.453 > 73 76 Cl 0.81942445063209 0.90971222531605 0.40002843915536 35.453 > 73 77 Cl 0.18057554936791 0.09028777468395 0.90002843915536 35.453 > 77 78 Cl 0.68057554936791 0.09028777468395 0.90002843915536 35.453 > 77 79 Cl 0.18057554936791 0.59028777468395 0.90002843915536 35.453 > 77 80 Cl 0.68057554936791 0.59028777468395 0.90002843915536 35.453 > 77 81 Cl 0.40971222531605 0.31942445063209 0.90002843915536 35.453 > 81 82 Cl 0.90971222531605 0.31942445063209 0.90002843915536 35.453 > 81 83 Cl 0.40971222531605 0.81942445063209 0.90002843915536 35.453 > 81 84 Cl 0.90971222531605 0.81942445063209 0.90002843915536 35.453 > 81 85 Cl 0.09028777468395 0.40971222531605 0.09997156084464 35.453 > 85 86 Cl 0.59028777468395 0.40971222531605 0.09997156084464 35.453 > 85 87 Cl 0.09028777468395 0.90971222531605 0.09997156084464 35.453 > 85 88 Cl 0.59028777468395 0.90971222531605 0.09997156084464 35.453 > 85 89 Cl 0.09028777468395 0.18057554936791 0.09997156084464 35.453 > 89 90 Cl 0.59028777468395 0.18057554936791 0.09997156084464 35.453 > 89 91 Cl 0.09028777468395 0.68057554936791 0.09997156084464 35.453 > 89 92 Cl 0.59028777468395 0.68057554936791 0.09997156084464 35.453 > 89 93 Cl 0.09028777468395 0.40971222531605 0.40002843915536 35.453 > 93 94 Cl 0.59028777468395 0.40971222531605 0.40002843915536 35.453 > 93 95 Cl 0.09028777468395 0.90971222531605 0.40002843915536 35.453 > 93 96 Cl 0.59028777468395 0.90971222531605 0.40002843915536 35.453 > 93 97 Cl 0.31942445063209 0.40971222531605 0.09997156084464 35.453 > 97 98 Cl 0.81942445063209 0.40971222531605 0.09997156084464 35.453 > 97 99 Cl 0.31942445063209 0.90971222531605 0.09997156084464 35.453 > 97 100 Cl 0.81942445063209 0.90971222531605 0.09997156084464 35.453 > 97 101 Cl 0.18057554936791 0.09028777468395 0.59997156084464 35.453 > 101 102 Cl 0.68057554936791 0.09028777468395 0.59997156084464 35.453 > 101 103 Cl 0.18057554936791 0.59028777468395 0.59997156084464 35.453 > 101 104 Cl 0.68057554936791 0.59028777468395 0.59997156084464 35.453 > 101 105 Cl 0.40971222531605 0.09028777468395 0.59997156084464 35.453 > 105 106 Cl 0.90971222531605 0.09028777468395 0.59997156084464 35.453 > 105 107 Cl 0.40971222531605 0.59028777468395 0.59997156084464 35.453 > 105 108 Cl 0.90971222531605 0.59028777468395 0.59997156084464 35.453 > 105 109 Cl 0.40971222531605 0.31942445063209 0.59997156084464 35.453 > 109 110 Cl 0.90971222531605 0.31942445063209 0.59997156084464 35.453 > 109 111 Cl 0.40971222531605 0.81942445063209 0.59997156084464 35.453 > 109 112 Cl 0.90971222531605 0.81942445063209 0.59997156084464 35.453 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2595619 0.0000000 0.0000000 0.0000000 3.2595619 0.0000000 0.0000000 0.0000000 3.9393424 -------------------------- Born effective charges -------------------------- 1 Cs 1.4965192 0.0000000 -0.0000000 0.0000000 1.4965192 0.0000000 0.0000000 0.0000000 0.7077411 2 Cs 1.4965192 0.0000000 -0.0000000 0.0000000 1.4965192 0.0000000 0.0000000 0.0000000 0.7077411 3 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 4 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 5 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 6 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 7 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 8 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 9 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 10 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 11 Cl -1.0933432 0.4178460 -0.0000000 0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 12 Cl -0.3696127 -0.0000000 -0.0000000 0.0000000 -1.3345867 0.0000000 0.0000000 0.0000000 -0.6478522 13 Cl -1.0933432 -0.4178460 -0.0000000 -0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 14 Cl -1.0933432 -0.4178460 -0.0000000 -0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 15 Cl -0.3696127 -0.0000000 -0.0000000 0.0000000 -1.3345867 0.0000000 0.0000000 0.0000000 -0.6478522 16 Cl -1.0933432 0.4178460 -0.0000000 0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 17 Cl -1.0657658 0.2818107 -0.4136199 0.2818107 -0.7403588 0.2388035 -0.5984131 0.3454940 -1.2155127 18 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 0.4776071 0.0000000 0.6909880 -1.2155127 19 Cl -1.0657658 -0.2818107 -0.4136199 -0.2818107 -0.7403588 -0.2388035 -0.5984131 -0.3454940 -1.2155127 20 Cl -1.0657658 -0.2818107 0.4136199 -0.2818107 -0.7403588 0.2388035 0.5984131 0.3454940 -1.2155127 21 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 -0.4776071 0.0000000 -0.6909880 -1.2155127 22 Cl -1.0657658 0.2818107 -0.4136199 0.2818107 -0.7403588 0.2388035 -0.5984131 0.3454940 -1.2155127 23 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 -0.4776071 0.0000000 -0.6909880 -1.2155127 24 Cl -1.0657658 0.2818107 0.4136199 0.2818107 -0.7403588 -0.2388035 0.5984131 -0.3454940 -1.2155127 25 Cl -1.0657658 -0.2818107 0.4136199 -0.2818107 -0.7403588 0.2388035 0.5984131 0.3454940 -1.2155127 26 Cl -1.0657658 -0.2818107 -0.4136199 -0.2818107 -0.7403588 -0.2388035 -0.5984131 -0.3454940 -1.2155127 27 Cl -1.0657658 0.2818107 0.4136199 0.2818107 -0.7403588 -0.2388035 0.5984131 -0.3454940 -1.2155127 28 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 0.4776071 0.0000000 0.6909880 -1.2155127 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000018 (yyy) 0.00000018 (yyy) 0.00000018 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000021 (zy) -0.00000021 (zy) 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 10:21:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:21:47]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.419876246395789 0.000000000000000 0.000000000000000 b -3.709938123197895 6.425801322315478 0.000000000000000 c 0.000000000000000 0.000000000000000 16.853971260000002 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 2 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 3 Cs 0.33333333333333 0.66666666666667 0.92495908581033 132.905 4 Cs 0.66666666666667 0.33333333333333 0.42495908581033 132.905 5 Cs 0.66666666666667 0.33333333333333 0.07504091418967 132.905 6 Cs 0.33333333333333 0.66666666666667 0.57504091418967 132.905 7 Mo 0.33333333333333 0.66666666666667 0.18076036498629 95.960 8 Mo 0.66666666666667 0.33333333333333 0.68076036498629 95.960 9 Mo 0.66666666666667 0.33333333333333 0.81923963501371 95.960 10 Mo 0.33333333333333 0.66666666666667 0.31923963501371 95.960 11 Cl 0.49621118223275 0.50378881776725 0.75000000000000 35.453 12 Cl 0.50378881776725 0.00757763553450 0.25000000000000 35.453 13 Cl 0.99242236446550 0.49621118223275 0.25000000000000 35.453 14 Cl 0.00757763553450 0.50378881776725 0.75000000000000 35.453 15 Cl 0.49621118223275 0.99242236446550 0.75000000000000 35.453 16 Cl 0.50378881776725 0.49621118223275 0.25000000000000 35.453 17 Cl 0.81942445063209 0.18057554936791 0.90002843915536 35.453 18 Cl 0.18057554936791 0.36115109873582 0.40002843915536 35.453 19 Cl 0.63884890126418 0.81942445063209 0.40002843915536 35.453 20 Cl 0.36115109873582 0.18057554936791 0.90002843915536 35.453 21 Cl 0.81942445063209 0.63884890126418 0.90002843915536 35.453 22 Cl 0.18057554936791 0.81942445063209 0.09997156084464 35.453 23 Cl 0.18057554936791 0.36115109873582 0.09997156084464 35.453 24 Cl 0.18057554936791 0.81942445063209 0.40002843915536 35.453 25 Cl 0.63884890126418 0.81942445063209 0.09997156084464 35.453 26 Cl 0.36115109873582 0.18057554936791 0.59997156084464 35.453 27 Cl 0.81942445063209 0.18057554936791 0.59997156084464 35.453 28 Cl 0.81942445063209 0.63884890126418 0.59997156084464 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.839752492791577 0.000000000000000 0.000000000000000 b -7.419876246395790 12.851602644630956 0.000000000000000 c 0.000000000000000 0.000000000000000 16.853971260000002 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 5 6 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 5 7 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 5 8 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 5 9 Cs 0.16666666666667 0.33333333333333 0.92495908581033 132.905 > 9 10 Cs 0.66666666666667 0.33333333333333 0.92495908581033 132.905 > 9 11 Cs 0.16666666666667 0.83333333333333 0.92495908581033 132.905 > 9 12 Cs 0.66666666666667 0.83333333333333 0.92495908581033 132.905 > 9 13 Cs 0.33333333333333 0.16666666666667 0.42495908581033 132.905 > 13 14 Cs 0.83333333333333 0.16666666666667 0.42495908581033 132.905 > 13 15 Cs 0.33333333333333 0.66666666666667 0.42495908581033 132.905 > 13 16 Cs 0.83333333333333 0.66666666666667 0.42495908581033 132.905 > 13 17 Cs 0.33333333333333 0.16666666666667 0.07504091418967 132.905 > 17 18 Cs 0.83333333333333 0.16666666666667 0.07504091418967 132.905 > 17 19 Cs 0.33333333333333 0.66666666666667 0.07504091418967 132.905 > 17 20 Cs 0.83333333333333 0.66666666666667 0.07504091418967 132.905 > 17 21 Cs 0.16666666666667 0.33333333333333 0.57504091418967 132.905 > 21 22 Cs 0.66666666666667 0.33333333333333 0.57504091418967 132.905 > 21 23 Cs 0.16666666666667 0.83333333333333 0.57504091418967 132.905 > 21 24 Cs 0.66666666666667 0.83333333333333 0.57504091418967 132.905 > 21 25 Mo 0.16666666666667 0.33333333333333 0.18076036498629 95.960 > 25 26 Mo 0.66666666666667 0.33333333333333 0.18076036498629 95.960 > 25 27 Mo 0.16666666666667 0.83333333333333 0.18076036498629 95.960 > 25 28 Mo 0.66666666666667 0.83333333333333 0.18076036498629 95.960 > 25 29 Mo 0.33333333333333 0.16666666666667 0.68076036498629 95.960 > 29 30 Mo 0.83333333333333 0.16666666666667 0.68076036498629 95.960 > 29 31 Mo 0.33333333333333 0.66666666666667 0.68076036498629 95.960 > 29 32 Mo 0.83333333333333 0.66666666666667 0.68076036498629 95.960 > 29 33 Mo 0.33333333333333 0.16666666666667 0.81923963501371 95.960 > 33 34 Mo 0.83333333333333 0.16666666666667 0.81923963501371 95.960 > 33 35 Mo 0.33333333333333 0.66666666666667 0.81923963501371 95.960 > 33 36 Mo 0.83333333333333 0.66666666666667 0.81923963501371 95.960 > 33 37 Mo 0.16666666666667 0.33333333333333 0.31923963501371 95.960 > 37 38 Mo 0.66666666666667 0.33333333333333 0.31923963501371 95.960 > 37 39 Mo 0.16666666666667 0.83333333333333 0.31923963501371 95.960 > 37 40 Mo 0.66666666666667 0.83333333333333 0.31923963501371 95.960 > 37 41 Cl 0.24810559111638 0.25189440888362 0.75000000000000 35.453 > 41 42 Cl 0.74810559111638 0.25189440888362 0.75000000000000 35.453 > 41 43 Cl 0.24810559111638 0.75189440888362 0.75000000000000 35.453 > 41 44 Cl 0.74810559111638 0.75189440888362 0.75000000000000 35.453 > 41 45 Cl 0.25189440888362 0.00378881776725 0.25000000000000 35.453 > 45 46 Cl 0.75189440888362 0.00378881776725 0.25000000000000 35.453 > 45 47 Cl 0.25189440888362 0.50378881776725 0.25000000000000 35.453 > 45 48 Cl 0.75189440888362 0.50378881776725 0.25000000000000 35.453 > 45 49 Cl 0.49621118223275 0.24810559111638 0.25000000000000 35.453 > 49 50 Cl 0.99621118223275 0.24810559111638 0.25000000000000 35.453 > 49 51 Cl 0.49621118223275 0.74810559111638 0.25000000000000 35.453 > 49 52 Cl 0.99621118223275 0.74810559111638 0.25000000000000 35.453 > 49 53 Cl 0.00378881776725 0.25189440888362 0.75000000000000 35.453 > 53 54 Cl 0.50378881776725 0.25189440888362 0.75000000000000 35.453 > 53 55 Cl 0.00378881776725 0.75189440888362 0.75000000000000 35.453 > 53 56 Cl 0.50378881776725 0.75189440888362 0.75000000000000 35.453 > 53 57 Cl 0.24810559111638 0.49621118223275 0.75000000000000 35.453 > 57 58 Cl 0.74810559111638 0.49621118223275 0.75000000000000 35.453 > 57 59 Cl 0.24810559111638 0.99621118223275 0.75000000000000 35.453 > 57 60 Cl 0.74810559111638 0.99621118223275 0.75000000000000 35.453 > 57 61 Cl 0.25189440888362 0.24810559111638 0.25000000000000 35.453 > 61 62 Cl 0.75189440888362 0.24810559111638 0.25000000000000 35.453 > 61 63 Cl 0.25189440888362 0.74810559111638 0.25000000000000 35.453 > 61 64 Cl 0.75189440888362 0.74810559111638 0.25000000000000 35.453 > 61 65 Cl 0.40971222531605 0.09028777468395 0.90002843915536 35.453 > 65 66 Cl 0.90971222531605 0.09028777468395 0.90002843915536 35.453 > 65 67 Cl 0.40971222531605 0.59028777468395 0.90002843915536 35.453 > 65 68 Cl 0.90971222531605 0.59028777468395 0.90002843915536 35.453 > 65 69 Cl 0.09028777468395 0.18057554936791 0.40002843915536 35.453 > 69 70 Cl 0.59028777468395 0.18057554936791 0.40002843915536 35.453 > 69 71 Cl 0.09028777468395 0.68057554936791 0.40002843915536 35.453 > 69 72 Cl 0.59028777468395 0.68057554936791 0.40002843915536 35.453 > 69 73 Cl 0.31942445063209 0.40971222531605 0.40002843915536 35.453 > 73 74 Cl 0.81942445063209 0.40971222531605 0.40002843915536 35.453 > 73 75 Cl 0.31942445063209 0.90971222531605 0.40002843915536 35.453 > 73 76 Cl 0.81942445063209 0.90971222531605 0.40002843915536 35.453 > 73 77 Cl 0.18057554936791 0.09028777468395 0.90002843915536 35.453 > 77 78 Cl 0.68057554936791 0.09028777468395 0.90002843915536 35.453 > 77 79 Cl 0.18057554936791 0.59028777468395 0.90002843915536 35.453 > 77 80 Cl 0.68057554936791 0.59028777468395 0.90002843915536 35.453 > 77 81 Cl 0.40971222531605 0.31942445063209 0.90002843915536 35.453 > 81 82 Cl 0.90971222531605 0.31942445063209 0.90002843915536 35.453 > 81 83 Cl 0.40971222531605 0.81942445063209 0.90002843915536 35.453 > 81 84 Cl 0.90971222531605 0.81942445063209 0.90002843915536 35.453 > 81 85 Cl 0.09028777468395 0.40971222531605 0.09997156084464 35.453 > 85 86 Cl 0.59028777468395 0.40971222531605 0.09997156084464 35.453 > 85 87 Cl 0.09028777468395 0.90971222531605 0.09997156084464 35.453 > 85 88 Cl 0.59028777468395 0.90971222531605 0.09997156084464 35.453 > 85 89 Cl 0.09028777468395 0.18057554936791 0.09997156084464 35.453 > 89 90 Cl 0.59028777468395 0.18057554936791 0.09997156084464 35.453 > 89 91 Cl 0.09028777468395 0.68057554936791 0.09997156084464 35.453 > 89 92 Cl 0.59028777468395 0.68057554936791 0.09997156084464 35.453 > 89 93 Cl 0.09028777468395 0.40971222531605 0.40002843915536 35.453 > 93 94 Cl 0.59028777468395 0.40971222531605 0.40002843915536 35.453 > 93 95 Cl 0.09028777468395 0.90971222531605 0.40002843915536 35.453 > 93 96 Cl 0.59028777468395 0.90971222531605 0.40002843915536 35.453 > 93 97 Cl 0.31942445063209 0.40971222531605 0.09997156084464 35.453 > 97 98 Cl 0.81942445063209 0.40971222531605 0.09997156084464 35.453 > 97 99 Cl 0.31942445063209 0.90971222531605 0.09997156084464 35.453 > 97 100 Cl 0.81942445063209 0.90971222531605 0.09997156084464 35.453 > 97 101 Cl 0.18057554936791 0.09028777468395 0.59997156084464 35.453 > 101 102 Cl 0.68057554936791 0.09028777468395 0.59997156084464 35.453 > 101 103 Cl 0.18057554936791 0.59028777468395 0.59997156084464 35.453 > 101 104 Cl 0.68057554936791 0.59028777468395 0.59997156084464 35.453 > 101 105 Cl 0.40971222531605 0.09028777468395 0.59997156084464 35.453 > 105 106 Cl 0.90971222531605 0.09028777468395 0.59997156084464 35.453 > 105 107 Cl 0.40971222531605 0.59028777468395 0.59997156084464 35.453 > 105 108 Cl 0.90971222531605 0.59028777468395 0.59997156084464 35.453 > 105 109 Cl 0.40971222531605 0.31942445063209 0.59997156084464 35.453 > 109 110 Cl 0.90971222531605 0.31942445063209 0.59997156084464 35.453 > 109 111 Cl 0.40971222531605 0.81942445063209 0.59997156084464 35.453 > 109 112 Cl 0.90971222531605 0.81942445063209 0.59997156084464 35.453 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2595619 0.0000000 0.0000000 0.0000000 3.2595619 0.0000000 0.0000000 0.0000000 3.9393424 -------------------------- Born effective charges -------------------------- 1 Cs 1.4965192 0.0000000 -0.0000000 0.0000000 1.4965192 0.0000000 0.0000000 0.0000000 0.7077411 2 Cs 1.4965192 0.0000000 -0.0000000 0.0000000 1.4965192 0.0000000 0.0000000 0.0000000 0.7077411 3 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 4 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 5 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 6 Cs 1.3098511 0.0000000 -0.0000000 0.0000000 1.3098511 0.0000000 0.0000000 0.0000000 1.7397193 7 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 8 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 9 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 10 Mo 1.9292256 0.0000000 -0.0000000 0.0000000 1.9292256 0.0000000 0.0000000 0.0000000 2.5247264 11 Cl -1.0933432 0.4178460 -0.0000000 0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 12 Cl -0.3696127 -0.0000000 -0.0000000 0.0000000 -1.3345867 0.0000000 0.0000000 0.0000000 -0.6478522 13 Cl -1.0933432 -0.4178460 -0.0000000 -0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 14 Cl -1.0933432 -0.4178460 -0.0000000 -0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 15 Cl -0.3696127 -0.0000000 -0.0000000 0.0000000 -1.3345867 0.0000000 0.0000000 0.0000000 -0.6478522 16 Cl -1.0933432 0.4178460 -0.0000000 0.4178460 -0.6108562 0.0000000 0.0000000 0.0000000 -0.6478522 17 Cl -1.0657658 0.2818107 -0.4136199 0.2818107 -0.7403588 0.2388035 -0.5984131 0.3454940 -1.2155127 18 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 0.4776071 0.0000000 0.6909880 -1.2155127 19 Cl -1.0657658 -0.2818107 -0.4136199 -0.2818107 -0.7403588 -0.2388035 -0.5984131 -0.3454940 -1.2155127 20 Cl -1.0657658 -0.2818107 0.4136199 -0.2818107 -0.7403588 0.2388035 0.5984131 0.3454940 -1.2155127 21 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 -0.4776071 0.0000000 -0.6909880 -1.2155127 22 Cl -1.0657658 0.2818107 -0.4136199 0.2818107 -0.7403588 0.2388035 -0.5984131 0.3454940 -1.2155127 23 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 -0.4776071 0.0000000 -0.6909880 -1.2155127 24 Cl -1.0657658 0.2818107 0.4136199 0.2818107 -0.7403588 -0.2388035 0.5984131 -0.3454940 -1.2155127 25 Cl -1.0657658 -0.2818107 0.4136199 -0.2818107 -0.7403588 0.2388035 0.5984131 0.3454940 -1.2155127 26 Cl -1.0657658 -0.2818107 -0.4136199 -0.2818107 -0.7403588 -0.2388035 -0.5984131 -0.3454940 -1.2155127 27 Cl -1.0657658 0.2818107 0.4136199 0.2818107 -0.7403588 -0.2388035 0.5984131 -0.3454940 -1.2155127 28 Cl -0.5776553 -0.0000000 -0.0000000 0.0000000 -1.2284693 0.4776071 0.0000000 0.6909880 -1.2155127 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000018 (yyy) 0.00000018 (yyy) 0.00000018 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 8 8 3 ] 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: 0.45, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 20 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 0.624 ( 0.000 0.000 0.000) 0.000 0.624 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 4.964 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 5.071 ( 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 5.155 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.409 ( 0.000 0.000 0.000) 0.000 6.546 ( 0.000 0.000 0.000) 0.000 7.028 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 8.037 ( 0.000 0.000 0.000) 0.000 8.037 ( 0.000 0.000 0.000) 0.000 8.090 ( 0.000 0.000 0.000) 0.000 8.090 ( 0.000 0.000 0.000) 0.000 8.876 ( 0.000 0.000 0.000) 0.000 9.231 ( 0.000 0.000 0.000) 0.000 9.231 ( 0.000 0.000 0.000) 0.000 9.263 ( 0.000 0.000 0.000) 0.000 9.263 ( 0.000 0.000 0.000) 0.000 9.383 ( 0.000 0.000 0.000) 0.000 9.383 ( 0.000 0.000 0.000) 0.000 9.450 ( 0.000 0.000 0.000) 0.000 9.950 ( 0.000 0.000 0.000) 0.000 9.950 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 0.000) 0.000 10.975 ( 0.000 0.000 0.000) 0.000 10.993 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 9.703 5.602 0.000) 11.204 0.289 ( 12.759 7.366 0.000) 14.732 0.466 ( 19.960 11.524 0.000) 23.048 0.678 ( 4.423 2.554 0.000) 5.108 0.771 ( 11.286 6.516 0.000) 13.032 0.807 ( -2.851 -1.646 0.000) 3.292 0.851 ( 0.404 0.233 0.000) 0.466 1.031 ( 2.194 1.267 0.000) 2.533 1.067 ( -0.472 -0.272 0.000) 0.545 1.070 ( 0.226 0.131 0.000) 0.261 1.076 ( 0.499 0.288 0.000) 0.577 1.118 ( -0.078 -0.045 0.000) 0.090 1.120 ( 1.217 0.703 0.000) 1.405 1.153 ( 0.925 0.534 0.000) 1.069 1.216 ( 2.398 1.384 0.000) 2.769 1.306 ( 0.209 0.121 0.000) 0.241 1.587 ( 0.567 0.327 0.000) 0.655 1.604 ( -1.038 -0.600 0.000) 1.199 1.623 ( 0.466 0.269 0.000) 0.538 1.646 ( -0.794 -0.458 0.000) 0.916 1.694 ( -0.499 -0.288 0.000) 0.576 1.706 ( -5.476 -3.162 0.000) 6.323 1.809 ( 0.635 0.367 0.000) 0.733 1.835 ( -1.804 -1.042 0.000) 2.084 1.857 ( 0.297 0.171 0.000) 0.343 1.880 ( 1.718 0.992 0.000) 1.984 1.905 ( 1.567 0.905 0.000) 1.809 2.031 ( -0.961 -0.555 0.000) 1.110 2.132 ( 4.128 2.383 0.000) 4.767 2.160 ( 3.849 2.222 0.000) 4.444 3.016 ( 1.215 0.702 0.000) 1.403 3.036 ( 1.033 0.596 0.000) 1.193 3.087 ( -0.294 -0.170 0.000) 0.339 3.097 ( 0.535 0.309 0.000) 0.618 3.121 ( -0.464 -0.268 0.000) 0.535 3.147 ( 0.133 0.077 0.000) 0.153 4.185 ( -0.429 -0.248 0.000) 0.495 4.199 ( 0.813 0.469 0.000) 0.939 4.211 ( -0.100 -0.058 0.000) 0.116 4.223 ( 0.943 0.544 0.000) 1.088 4.415 ( -0.329 -0.190 0.000) 0.380 4.424 ( -1.413 -0.816 0.000) 1.632 4.430 ( -0.161 -0.093 0.000) 0.186 4.441 ( 0.745 0.430 0.000) 0.861 4.502 ( 1.118 0.646 0.000) 1.292 4.578 ( -3.968 -2.291 0.000) 4.582 4.911 ( -0.731 -0.422 0.000) 0.845 4.972 ( 0.737 0.425 0.000) 0.851 4.974 ( 0.647 0.374 0.000) 0.748 5.053 ( -1.542 -0.890 0.000) 1.781 5.148 ( -0.634 -0.366 0.000) 0.732 5.149 ( -0.551 -0.318 0.000) 0.636 5.166 ( 0.867 0.501 0.000) 1.002 5.174 ( 0.762 0.440 0.000) 0.880 5.403 ( -0.249 -0.143 0.000) 0.287 5.411 ( 0.357 0.206 0.000) 0.413 5.422 ( 0.035 0.020 0.000) 0.040 5.430 ( 0.715 0.413 0.000) 0.826 6.209 ( -0.029 -0.017 0.000) 0.034 6.212 ( 0.257 0.149 0.000) 0.297 6.222 ( 0.077 0.044 0.000) 0.089 6.226 ( 0.476 0.275 0.000) 0.549 6.401 ( -0.749 -0.433 0.000) 0.865 6.528 ( -1.569 -0.906 0.000) 1.811 7.003 ( -1.985 -1.146 0.000) 2.292 7.058 ( -1.953 -1.127 0.000) 2.255 8.035 ( -0.086 -0.049 0.000) 0.099 8.059 ( 1.865 1.077 0.000) 2.154 8.094 ( 0.292 0.168 0.000) 0.337 8.160 ( 2.705 1.562 0.000) 3.124 8.855 ( -1.708 -0.986 0.000) 1.972 9.217 ( -1.165 -0.672 0.000) 1.345 9.219 ( -0.998 -0.576 0.000) 1.152 9.244 ( -6.817 -3.936 0.000) 7.872 9.260 ( -0.258 -0.149 0.000) 0.298 9.282 ( 0.261 0.150 0.000) 0.301 9.379 ( -0.338 -0.195 0.000) 0.390 9.536 ( 3.651 2.108 0.000) 4.216 9.947 ( -0.206 -0.119 0.000) 0.238 10.004 ( 4.344 2.508 0.000) 5.016 10.028 ( -0.408 -0.236 0.000) 0.471 10.493 ( -0.547 -0.316 0.000) 0.632 10.944 ( -2.679 -1.547 0.000) 3.094 10.958 ( -2.922 -1.687 0.000) 3.374 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 8.251 4.764 0.000) 9.527 0.568 ( 11.855 6.844 0.000) 13.688 0.753 ( -1.103 -0.637 0.000) 1.274 0.798 ( 5.654 3.264 0.000) 6.529 0.862 ( 0.530 0.306 0.000) 0.611 0.874 ( 15.662 9.042 0.000) 18.085 1.031 ( -2.233 -1.289 0.000) 2.579 1.044 ( 10.770 6.218 0.000) 12.436 1.046 ( -1.415 -0.817 0.000) 1.634 1.077 ( 0.639 0.369 0.000) 0.738 1.090 ( 0.717 0.414 0.000) 0.828 1.124 ( 1.642 0.948 0.000) 1.897 1.187 ( 3.821 2.206 0.000) 4.412 1.205 ( 3.708 2.141 0.000) 4.281 1.279 ( 2.433 1.405 0.000) 2.810 1.324 ( 1.720 0.993 0.000) 1.986 1.553 ( -5.973 -3.448 0.000) 6.896 1.576 ( -1.451 -0.838 0.000) 1.675 1.601 ( 0.632 0.365 0.000) 0.730 1.632 ( -2.486 -1.435 0.000) 2.870 1.634 ( 0.391 0.226 0.000) 0.452 1.684 ( -0.298 -0.172 0.000) 0.344 1.790 ( -1.468 -0.848 0.000) 1.696 1.827 ( 0.892 0.515 0.000) 1.030 1.866 ( 0.456 0.263 0.000) 0.526 1.909 ( 0.200 0.116 0.000) 0.231 1.923 ( 0.294 0.170 0.000) 0.339 2.003 ( -1.217 -0.703 0.000) 1.405 2.243 ( 5.048 2.915 0.000) 5.829 2.261 ( 4.567 2.636 0.000) 5.273 3.051 ( 1.729 0.998 0.000) 1.997 3.066 ( 1.463 0.845 0.000) 1.690 3.078 ( -0.450 -0.260 0.000) 0.519 3.106 ( -0.754 -0.435 0.000) 0.871 3.109 ( 0.426 0.246 0.000) 0.492 3.151 ( 0.209 0.120 0.000) 0.241 4.173 ( -0.562 -0.324 0.000) 0.648 4.207 ( -0.230 -0.133 0.000) 0.265 4.224 ( 1.308 0.755 0.000) 1.511 4.250 ( 1.317 0.760 0.000) 1.520 4.392 ( -1.392 -0.803 0.000) 1.607 4.406 ( -0.429 -0.248 0.000) 0.496 4.425 ( -0.280 -0.162 0.000) 0.323 4.446 ( -1.754 -1.013 0.000) 2.026 4.497 ( -1.214 -0.701 0.000) 1.402 4.525 ( 0.852 0.492 0.000) 0.984 4.891 ( -0.891 -0.515 0.000) 1.029 4.994 ( 1.148 0.663 0.000) 1.325 4.995 ( 1.253 0.723 0.000) 1.447 5.006 ( -2.433 -1.405 0.000) 2.810 5.128 ( -1.095 -0.632 0.000) 1.265 5.131 ( -1.016 -0.587 0.000) 1.173 5.189 ( 1.067 0.616 0.000) 1.232 5.194 ( 0.969 0.560 0.000) 1.119 5.398 ( -0.164 -0.095 0.000) 0.190 5.421 ( -0.143 -0.083 0.000) 0.165 5.422 ( 0.659 0.380 0.000) 0.761 5.449 ( 0.875 0.505 0.000) 1.011 6.209 ( 0.059 0.034 0.000) 0.068 6.223 ( 0.007 0.004 0.000) 0.008 6.223 ( 0.722 0.417 0.000) 0.834 6.241 ( 0.850 0.491 0.000) 0.982 6.377 ( -1.327 -0.766 0.000) 1.532 6.478 ( -2.746 -1.585 0.000) 3.171 6.952 ( -2.334 -1.347 0.000) 2.695 7.002 ( -2.856 -1.649 0.000) 3.297 8.035 ( 0.068 0.039 0.000) 0.078 8.100 ( 0.210 0.121 0.000) 0.243 8.113 ( 2.795 1.614 0.000) 3.227 8.236 ( 3.735 2.156 0.000) 4.313 8.811 ( -2.021 -1.167 0.000) 2.334 9.078 ( -6.943 -4.008 0.000) 8.017 9.185 ( -1.459 -0.843 0.000) 1.685 9.190 ( -1.438 -0.830 0.000) 1.661 9.253 ( -0.315 -0.182 0.000) 0.364 9.309 ( 1.337 0.772 0.000) 1.544 9.369 ( -0.528 -0.305 0.000) 0.609 9.594 ( 1.672 0.965 0.000) 1.930 9.942 ( -0.214 -0.124 0.000) 0.247 10.015 ( -0.643 -0.371 0.000) 0.743 10.118 ( 5.313 3.067 0.000) 6.134 10.472 ( -1.374 -0.794 0.000) 1.587 10.865 ( -4.011 -2.316 0.000) 4.632 10.879 ( -3.649 -2.107 0.000) 4.213 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 5.488 3.168 0.000) 6.337 0.733 ( 2.040 1.178 0.000) 2.356 0.852 ( 10.224 5.903 0.000) 11.805 0.872 ( 0.346 0.200 0.000) 0.400 0.902 ( 2.406 1.389 0.000) 2.778 0.989 ( -0.326 -0.188 0.000) 0.377 1.006 ( -1.884 -1.088 0.000) 2.176 1.073 ( -0.874 -0.504 0.000) 1.009 1.078 ( 1.505 0.869 0.000) 1.738 1.105 ( 0.514 0.297 0.000) 0.594 1.163 ( 4.885 2.820 0.000) 5.641 1.264 ( 2.638 1.523 0.000) 3.046 1.267 ( -4.807 -2.775 0.000) 5.550 1.288 ( 7.406 4.276 0.000) 8.551 1.293 ( 3.442 1.987 0.000) 3.975 1.418 ( 7.230 4.174 0.000) 8.349 1.462 ( -0.785 -0.453 0.000) 0.906 1.539 ( -1.800 -1.039 0.000) 2.078 1.563 ( -3.207 -1.852 0.000) 3.704 1.612 ( 0.310 0.179 0.000) 0.357 1.638 ( 0.004 0.002 0.000) 0.004 1.679 ( -0.664 -0.383 0.000) 0.766 1.776 ( -0.107 -0.062 0.000) 0.124 1.845 ( 0.638 0.368 0.000) 0.737 1.874 ( -2.732 -1.577 0.000) 3.154 1.875 ( 0.335 0.193 0.000) 0.386 1.925 ( 0.000 0.000 0.000) 0.000 1.987 ( -0.396 -0.228 0.000) 0.457 2.337 ( 3.036 1.753 0.000) 3.505 2.347 ( 2.842 1.641 0.000) 3.281 3.069 ( -0.316 -0.182 0.000) 0.365 3.087 ( 1.252 0.723 0.000) 1.446 3.090 ( -0.637 -0.368 0.000) 0.736 3.095 ( 1.019 0.588 0.000) 1.177 3.114 ( 0.090 0.052 0.000) 0.104 3.156 ( 0.161 0.093 0.000) 0.186 4.162 ( -0.388 -0.224 0.000) 0.448 4.202 ( -0.205 -0.118 0.000) 0.237 4.253 ( 1.120 0.647 0.000) 1.293 4.276 ( 0.873 0.504 0.000) 1.008 4.363 ( -1.153 -0.665 0.000) 1.331 4.389 ( -1.899 -1.096 0.000) 2.193 4.398 ( -0.290 -0.167 0.000) 0.335 4.419 ( -0.223 -0.129 0.000) 0.258 4.512 ( 1.152 0.665 0.000) 1.330 4.538 ( 0.234 0.135 0.000) 0.270 4.877 ( -0.216 -0.124 0.000) 0.249 4.951 ( -2.267 -1.309 0.000) 2.618 5.023 ( 1.320 0.762 0.000) 1.524 5.026 ( 1.380 0.797 0.000) 1.594 5.101 ( -1.237 -0.714 0.000) 1.428 5.105 ( -1.253 -0.723 0.000) 1.447 5.210 ( 0.675 0.390 0.000) 0.780 5.214 ( 0.670 0.387 0.000) 0.773 5.397 ( 0.013 0.008 0.000) 0.015 5.417 ( -0.234 -0.135 0.000) 0.270 5.437 ( 0.578 0.334 0.000) 0.668 5.466 ( 0.523 0.302 0.000) 0.604 6.212 ( 0.146 0.084 0.000) 0.168 6.222 ( -0.100 -0.058 0.000) 0.116 6.244 ( 1.049 0.605 0.000) 1.211 6.265 ( 1.221 0.705 0.000) 1.410 6.345 ( -1.385 -0.800 0.000) 1.599 6.413 ( -2.805 -1.619 0.000) 3.239 6.909 ( -1.310 -0.757 0.000) 1.513 6.942 ( -2.245 -1.296 0.000) 2.593 8.038 ( 0.161 0.093 0.000) 0.186 8.102 ( 0.026 0.015 0.000) 0.030 8.173 ( 2.204 1.272 0.000) 2.544 8.310 ( 2.532 1.462 0.000) 2.923 8.774 ( -1.082 -0.625 0.000) 1.250 8.949 ( -4.219 -2.436 0.000) 4.872 9.157 ( -0.928 -0.536 0.000) 1.072 9.161 ( -1.041 -0.601 0.000) 1.202 9.247 ( -0.182 -0.105 0.000) 0.211 9.334 ( 0.845 0.488 0.000) 0.976 9.358 ( -0.413 -0.238 0.000) 0.477 9.618 ( 0.551 0.318 0.000) 0.637 9.939 ( -0.077 -0.045 0.000) 0.089 10.002 ( -0.521 -0.301 0.000) 0.602 10.224 ( 3.801 2.194 0.000) 4.389 10.433 ( -1.940 -1.120 0.000) 2.240 10.782 ( -2.962 -1.710 0.000) 3.421 10.810 ( -2.187 -1.263 0.000) 2.525 ======================= Grid point 4 (5/20) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -0.000 -0.000 0.000) 0.000 0.762 ( 0.000 0.000 0.000) 0.000 0.876 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 1.020 ( -0.000 -0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.069 ( -0.000 -0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.212 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.382 ( -0.000 -0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.513 ( -0.000 -0.000 0.000) 0.000 1.579 ( -0.000 -0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.537 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 5.044 ( -0.000 -0.000 0.000) 0.000 5.047 ( 0.000 0.000 0.000) 0.000 5.082 ( -0.000 -0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.397 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 0.000 0.000) 0.000 6.326 ( 0.000 0.000 0.000) 0.000 6.373 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 6.913 ( 0.000 0.000 0.000) 0.000 8.040 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.200 ( 0.000 0.000 0.000) 0.000 8.340 ( 0.000 0.000 0.000) 0.000 8.763 ( 0.000 0.000 0.000) 0.000 8.900 ( 0.000 0.000 0.000) 0.000 9.147 ( 0.000 0.000 0.000) 0.000 9.148 ( 0.000 0.000 0.000) 0.000 9.245 ( 0.000 0.000 0.000) 0.000 9.344 ( 0.000 0.000 0.000) 0.000 9.353 ( 0.000 0.000 0.000) 0.000 9.623 ( 0.000 0.000 0.000) 0.000 9.938 ( 0.000 0.000 0.000) 0.000 9.995 ( 0.000 0.000 0.000) 0.000 10.273 ( 0.000 0.000 0.000) 0.000 10.404 ( 0.000 0.000 0.000) 0.000 10.747 ( 0.000 0.000 0.000) 0.000 10.785 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/20) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 5.879 10.183 0.000) 11.759 0.496 ( 7.129 12.347 0.000) 14.257 0.761 ( 8.604 14.902 0.000) 17.208 0.762 ( -1.292 -2.238 0.000) 2.585 0.779 ( 4.747 8.221 0.000) 9.493 0.861 ( 0.419 0.725 0.000) 0.837 0.964 ( 6.765 11.717 0.000) 13.530 1.064 ( -0.452 -0.782 0.000) 0.903 1.066 ( 0.795 1.377 0.000) 1.590 1.067 ( -0.298 -0.517 0.000) 0.597 1.071 ( -0.111 -0.192 0.000) 0.222 1.110 ( 0.120 0.208 0.000) 0.240 1.162 ( 1.901 3.292 0.000) 3.802 1.189 ( 1.786 3.093 0.000) 3.572 1.264 ( 1.779 3.081 0.000) 3.558 1.314 ( 0.569 0.986 0.000) 1.139 1.568 ( -0.830 -1.437 0.000) 1.659 1.596 ( -3.937 -6.819 0.000) 7.874 1.616 ( -0.446 -0.773 0.000) 0.892 1.625 ( 0.988 1.711 0.000) 1.976 1.628 ( -1.182 -2.048 0.000) 2.364 1.689 ( -0.170 -0.295 0.000) 0.341 1.788 ( -1.304 -2.258 0.000) 2.608 1.851 ( 1.418 2.456 0.000) 2.836 1.860 ( 0.009 0.015 0.000) 0.017 1.909 ( 0.854 1.480 0.000) 1.708 1.925 ( 0.757 1.311 0.000) 1.514 2.005 ( -1.143 -1.979 0.000) 2.286 2.210 ( 2.833 4.907 0.000) 5.666 2.228 ( 2.426 4.202 0.000) 4.853 3.041 ( 0.980 1.698 0.000) 1.960 3.057 ( 0.832 1.441 0.000) 1.664 3.082 ( -0.171 -0.297 0.000) 0.343 3.102 ( 0.008 0.014 0.000) 0.016 3.115 ( -0.128 -0.221 0.000) 0.255 3.149 ( 0.050 0.087 0.000) 0.100 4.182 ( -0.111 -0.193 0.000) 0.222 4.195 ( -0.161 -0.279 0.000) 0.323 4.231 ( 0.808 1.399 0.000) 1.615 4.236 ( 0.502 0.870 0.000) 1.004 4.401 ( -0.828 -1.435 0.000) 1.656 4.409 ( -0.279 -0.483 0.000) 0.557 4.427 ( -0.119 -0.206 0.000) 0.238 4.451 ( -0.076 -0.132 0.000) 0.152 4.512 ( -1.900 -3.290 0.000) 3.799 4.520 ( 0.589 1.021 0.000) 1.179 4.896 ( -0.549 -0.951 0.000) 1.098 4.988 ( 0.610 1.057 0.000) 1.221 4.988 ( 0.672 1.164 0.000) 1.344 5.021 ( -1.324 -2.294 0.000) 2.649 5.137 ( -0.439 -0.760 0.000) 0.878 5.141 ( -0.353 -0.612 0.000) 0.707 5.180 ( 0.450 0.780 0.000) 0.901 5.185 ( 0.431 0.747 0.000) 0.863 5.405 ( 0.084 0.146 0.000) 0.169 5.407 ( -0.096 -0.166 0.000) 0.191 5.434 ( 0.394 0.683 0.000) 0.789 5.438 ( 0.314 0.544 0.000) 0.629 6.210 ( 0.075 0.130 0.000) 0.151 6.216 ( 0.155 0.269 0.000) 0.310 6.227 ( 0.267 0.463 0.000) 0.535 6.234 ( 0.297 0.514 0.000) 0.593 6.384 ( -0.695 -1.204 0.000) 1.390 6.494 ( -1.451 -2.513 0.000) 2.902 6.965 ( -1.425 -2.467 0.000) 2.849 7.019 ( -1.609 -2.787 0.000) 3.218 8.041 ( 0.257 0.445 0.000) 0.514 8.078 ( 0.575 0.996 0.000) 1.150 8.119 ( 1.108 1.920 0.000) 2.217 8.205 ( 1.819 3.150 0.000) 3.637 8.823 ( -1.191 -2.063 0.000) 2.382 9.118 ( -4.344 -7.525 0.000) 8.689 9.194 ( -0.858 -1.486 0.000) 1.716 9.199 ( -0.823 -1.425 0.000) 1.646 9.266 ( 0.068 0.119 0.000) 0.137 9.291 ( 0.547 0.948 0.000) 1.095 9.374 ( -0.190 -0.330 0.000) 0.381 9.582 ( 1.168 2.023 0.000) 2.335 9.961 ( 0.577 0.999 0.000) 1.153 9.999 ( -0.298 -0.516 0.000) 0.596 10.096 ( 2.758 4.777 0.000) 5.517 10.477 ( -0.790 -1.368 0.000) 1.579 10.889 ( -2.205 -3.819 0.000) 4.409 10.898 ( -2.340 -4.053 0.000) 4.680 ======================= Grid point 11 (7/20) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 4.036 9.758 0.000) 10.559 0.723 ( 3.425 6.291 0.000) 7.163 0.761 ( 5.662 3.795 0.000) 6.817 0.877 ( 0.416 1.325 0.000) 1.389 0.911 ( 2.783 7.795 0.000) 8.276 0.981 ( 1.666 0.008 0.000) 1.666 1.035 ( -2.400 -0.374 0.000) 2.429 1.060 ( 0.580 1.449 0.000) 1.561 1.079 ( 1.498 -1.560 0.000) 2.162 1.097 ( 0.643 3.923 0.000) 3.975 1.130 ( 3.535 4.486 0.000) 5.711 1.194 ( 7.336 5.298 0.000) 9.049 1.234 ( 3.359 2.302 0.000) 4.072 1.270 ( 3.302 4.388 0.000) 5.492 1.306 ( -0.698 0.956 0.000) 1.184 1.360 ( 3.180 2.904 0.000) 4.307 1.461 ( -3.220 -6.067 0.000) 6.868 1.538 ( -0.717 -2.329 0.000) 2.437 1.570 ( -1.850 -4.028 0.000) 4.433 1.596 ( -0.079 -1.815 0.000) 1.817 1.653 ( -0.703 1.798 0.000) 1.930 1.682 ( 0.230 -0.574 0.000) 0.618 1.761 ( 0.075 -0.962 0.000) 0.965 1.854 ( 0.100 -1.183 0.000) 1.188 1.898 ( -0.536 5.091 0.000) 5.119 1.913 ( -2.258 0.276 0.000) 2.274 1.957 ( 0.211 3.071 0.000) 3.078 1.971 ( 0.481 -2.459 0.000) 2.505 2.299 ( 2.996 2.355 0.000) 3.811 2.307 ( 3.147 1.781 0.000) 3.615 3.075 ( -0.418 0.033 0.000) 0.420 3.076 ( 1.166 1.416 0.000) 1.834 3.086 ( 0.969 1.178 0.000) 1.525 3.095 ( -0.339 -0.521 0.000) 0.621 3.113 ( -0.057 -0.008 0.000) 0.058 3.151 ( 0.239 -0.116 0.000) 0.266 4.174 ( -0.804 0.395 0.000) 0.896 4.196 ( 0.528 -0.621 0.000) 0.815 4.248 ( 0.321 0.987 0.000) 1.038 4.264 ( 1.245 0.931 0.000) 1.555 4.373 ( -0.925 -1.006 0.000) 1.367 4.396 ( -0.727 -1.314 0.000) 1.502 4.408 ( -1.601 -1.772 0.000) 2.388 4.423 ( -0.225 -0.092 0.000) 0.243 4.502 ( 0.841 0.884 0.000) 1.221 4.537 ( 0.378 0.577 0.000) 0.690 4.879 ( -0.412 -0.595 0.000) 0.723 4.970 ( -1.888 -2.260 0.000) 2.945 5.013 ( 0.992 1.242 0.000) 1.590 5.015 ( 1.059 1.310 0.000) 1.684 5.118 ( -1.119 -0.369 0.000) 1.179 5.124 ( -1.168 -0.240 0.000) 1.193 5.195 ( 0.882 -0.082 0.000) 0.885 5.200 ( 0.833 0.070 0.000) 0.836 5.401 ( -0.347 0.185 0.000) 0.393 5.414 ( 0.488 -0.044 0.000) 0.490 5.440 ( -0.237 0.827 0.000) 0.860 5.455 ( 0.922 0.057 0.000) 0.924 6.214 ( -0.007 0.429 0.000) 0.429 6.223 ( 0.243 0.136 0.000) 0.278 6.238 ( 0.295 0.865 0.000) 0.914 6.249 ( 1.108 0.344 0.000) 1.160 6.356 ( -1.109 -1.283 0.000) 1.696 6.436 ( -2.257 -2.657 0.000) 3.486 6.919 ( -1.335 -1.822 0.000) 2.259 6.960 ( -2.009 -2.492 0.000) 3.201 8.048 ( -0.340 1.142 0.000) 1.191 8.098 ( 0.881 0.142 0.000) 0.892 8.156 ( 1.109 1.857 0.000) 2.163 8.274 ( 2.988 1.785 0.000) 3.481 8.786 ( -1.120 -1.138 0.000) 1.597 8.980 ( -3.991 -5.471 0.000) 6.772 9.165 ( -0.909 -1.124 0.000) 1.445 9.169 ( -0.958 -1.215 0.000) 1.547 9.265 ( -0.859 1.204 0.000) 1.479 9.314 ( 1.471 -0.066 0.000) 1.472 9.366 ( -0.518 -0.145 0.000) 0.538 9.609 ( 0.695 0.412 0.000) 0.808 9.968 ( -1.577 2.397 0.000) 2.869 10.009 ( 1.186 0.681 0.000) 1.367 10.186 ( 3.030 3.139 0.000) 4.362 10.439 ( -1.353 -2.701 0.000) 3.021 10.808 ( -2.870 -3.291 0.000) 4.366 10.820 ( -1.982 -3.628 0.000) 4.134 ======================= Grid point 12 (8/20) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -0.227 8.384 0.000) 8.388 0.769 ( 0.609 2.458 0.000) 2.532 0.876 ( 0.487 0.493 0.000) 0.693 0.938 ( -2.467 0.640 0.000) 2.549 0.974 ( 1.501 2.964 0.000) 3.322 1.007 ( 4.788 4.222 0.000) 6.384 1.023 ( 1.510 3.677 0.000) 3.975 1.070 ( 0.684 0.309 0.000) 0.751 1.087 ( 1.489 -2.063 0.000) 2.544 1.100 ( -3.325 3.266 0.000) 4.660 1.203 ( -8.448 -3.539 0.000) 9.159 1.225 ( 0.599 2.989 0.000) 3.048 1.299 ( 2.170 1.832 0.000) 2.840 1.314 ( 1.963 1.012 0.000) 2.209 1.378 ( 3.131 4.118 0.000) 5.174 1.419 ( 2.879 -4.623 0.000) 5.446 1.483 ( 6.226 1.017 0.000) 6.309 1.497 ( 0.189 -3.055 0.000) 3.060 1.512 ( -0.840 -2.120 0.000) 2.280 1.582 ( 1.035 -2.721 0.000) 2.912 1.637 ( -0.686 -0.782 0.000) 1.040 1.671 ( -1.960 -0.195 0.000) 1.970 1.761 ( 0.334 -0.205 0.000) 0.392 1.845 ( 0.815 -2.055 0.000) 2.211 1.865 ( -2.527 0.747 0.000) 2.635 1.926 ( -2.625 6.053 0.000) 6.598 1.966 ( 0.866 -1.703 0.000) 1.911 1.983 ( -1.634 4.392 0.000) 4.686 2.349 ( 1.911 -0.637 0.000) 2.014 2.358 ( 1.943 -0.580 0.000) 2.027 3.070 ( -0.369 0.357 0.000) 0.513 3.086 ( -0.346 0.026 0.000) 0.347 3.101 ( 0.442 0.719 0.000) 0.844 3.107 ( 0.333 0.549 0.000) 0.642 3.111 ( 0.122 -0.374 0.000) 0.394 3.154 ( 0.256 -0.295 0.000) 0.390 4.167 ( -0.628 0.665 0.000) 0.915 4.198 ( 0.171 -0.202 0.000) 0.264 4.260 ( 0.522 -0.113 0.000) 0.534 4.287 ( 0.345 0.696 0.000) 0.777 4.351 ( -0.654 -0.571 0.000) 0.868 4.366 ( -0.219 -1.067 0.000) 1.089 4.394 ( -0.097 -0.303 0.000) 0.318 4.419 ( -0.182 0.093 0.000) 0.204 4.525 ( 0.740 0.692 0.000) 1.013 4.541 ( -0.246 0.141 0.000) 0.284 4.876 ( 0.281 -0.020 0.000) 0.282 4.923 ( -1.107 -1.525 0.000) 1.885 5.041 ( 0.781 0.997 0.000) 1.267 5.044 ( 0.750 0.966 0.000) 1.223 5.096 ( -1.199 0.306 0.000) 1.237 5.100 ( -1.414 0.226 0.000) 1.432 5.205 ( 0.807 -0.824 0.000) 1.153 5.211 ( 0.712 -0.609 0.000) 0.937 5.398 ( -0.098 0.080 0.000) 0.127 5.418 ( -0.171 0.406 0.000) 0.441 5.444 ( 0.070 0.300 0.000) 0.308 5.466 ( 0.486 -0.249 0.000) 0.547 6.218 ( -0.098 0.544 0.000) 0.553 6.224 ( -0.255 0.334 0.000) 0.421 6.254 ( 0.720 0.298 0.000) 0.779 6.273 ( 1.117 0.065 0.000) 1.119 6.329 ( -0.620 -0.611 0.000) 0.871 6.378 ( -1.475 -1.829 0.000) 2.350 6.892 ( -0.187 -0.832 0.000) 0.853 6.913 ( -0.872 -1.480 0.000) 1.718 8.052 ( -0.577 1.287 0.000) 1.411 8.106 ( -0.036 0.309 0.000) 0.311 8.187 ( 1.138 0.025 0.000) 1.139 8.324 ( 1.597 0.095 0.000) 1.600 8.768 ( -0.449 0.142 0.000) 0.471 8.891 ( -1.081 -3.269 0.000) 3.443 9.146 ( -0.285 -0.542 0.000) 0.612 9.148 ( -0.337 -0.617 0.000) 0.703 9.263 ( -0.972 1.577 0.000) 1.852 9.335 ( 1.086 -0.131 0.000) 1.094 9.354 ( -0.488 -0.395 0.000) 0.628 9.617 ( 0.383 -0.319 0.000) 0.499 9.965 ( -1.454 2.331 0.000) 2.747 10.034 ( -1.332 3.978 0.000) 4.195 10.251 ( 2.281 0.346 0.000) 2.308 10.389 ( -0.338 -3.444 0.000) 3.461 10.747 ( -1.041 -1.756 0.000) 2.041 10.772 ( -0.061 -2.462 0.000) 2.463 ======================= Grid point 19 (9/20) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 4.648 8.051 0.000) 9.296 0.779 ( 1.591 2.756 0.000) 3.182 0.870 ( 1.151 1.993 0.000) 2.301 0.961 ( 5.104 8.840 0.000) 10.207 0.966 ( -0.672 -1.164 0.000) 1.344 1.023 ( -0.966 -1.674 0.000) 1.933 1.027 ( -1.401 -2.426 0.000) 2.801 1.040 ( -0.751 -1.301 0.000) 1.503 1.073 ( 4.518 7.825 0.000) 9.035 1.191 ( 2.178 3.772 0.000) 4.356 1.235 ( 2.505 4.339 0.000) 5.010 1.271 ( 1.325 2.296 0.000) 2.651 1.278 ( 1.999 3.462 0.000) 3.997 1.302 ( -1.428 -2.474 0.000) 2.856 1.326 ( -3.711 -6.427 0.000) 7.421 1.362 ( 2.490 4.312 0.000) 4.979 1.426 ( 1.520 2.633 0.000) 3.041 1.487 ( -1.607 -2.783 0.000) 3.214 1.507 ( -1.134 -1.964 0.000) 2.268 1.556 ( -1.269 -2.198 0.000) 2.538 1.640 ( -1.025 -1.775 0.000) 2.050 1.685 ( -0.022 -0.037 0.000) 0.043 1.760 ( 0.389 0.674 0.000) 0.779 1.827 ( -0.833 -1.443 0.000) 1.666 1.916 ( -0.910 -1.576 0.000) 1.819 1.925 ( -0.163 -0.282 0.000) 0.325 1.994 ( 2.350 4.071 0.000) 4.701 2.022 ( 1.810 3.135 0.000) 3.620 2.323 ( 0.094 0.163 0.000) 0.188 2.329 ( 0.396 0.685 0.000) 0.791 3.079 ( 0.130 0.226 0.000) 0.261 3.088 ( -0.101 -0.176 0.000) 0.203 3.101 ( 0.594 1.029 0.000) 1.189 3.107 ( 0.454 0.786 0.000) 0.907 3.108 ( -0.244 -0.423 0.000) 0.489 3.149 ( -0.074 -0.129 0.000) 0.149 4.185 ( 0.210 0.364 0.000) 0.420 4.187 ( -0.005 -0.009 0.000) 0.011 4.255 ( -0.045 -0.078 0.000) 0.091 4.287 ( 0.628 1.088 0.000) 1.257 4.356 ( -0.429 -0.743 0.000) 0.857 4.360 ( -0.836 -1.449 0.000) 1.673 4.393 ( -0.259 -0.448 0.000) 0.518 4.422 ( -0.022 -0.038 0.000) 0.044 4.522 ( 0.604 1.047 0.000) 1.209 4.544 ( 0.086 0.150 0.000) 0.173 4.873 ( 0.006 0.011 0.000) 0.013 4.925 ( -1.247 -2.159 0.000) 2.493 5.039 ( 0.755 1.307 0.000) 1.509 5.042 ( 0.757 1.312 0.000) 1.515 5.113 ( -0.136 -0.235 0.000) 0.272 5.119 ( -0.181 -0.313 0.000) 0.361 5.189 ( -0.255 -0.442 0.000) 0.511 5.198 ( -0.138 -0.240 0.000) 0.277 5.400 ( -0.064 -0.110 0.000) 0.127 5.421 ( 0.340 0.589 0.000) 0.680 5.451 ( 0.048 0.084 0.000) 0.096 5.454 ( 0.106 0.183 0.000) 0.212 6.225 ( 0.352 0.611 0.000) 0.705 6.227 ( 0.208 0.360 0.000) 0.416 6.251 ( 0.166 0.288 0.000) 0.333 6.258 ( 0.400 0.693 0.000) 0.800 6.332 ( -0.557 -0.965 0.000) 1.114 6.382 ( -1.520 -2.632 0.000) 3.039 6.889 ( -0.600 -1.040 0.000) 1.201 6.913 ( -1.176 -2.038 0.000) 2.353 8.071 ( 0.590 1.021 0.000) 1.179 8.104 ( 0.186 0.322 0.000) 0.372 8.177 ( 0.224 0.387 0.000) 0.447 8.307 ( 0.822 1.424 0.000) 1.644 8.774 ( 0.039 0.068 0.000) 0.078 8.882 ( -2.445 -4.235 0.000) 4.890 9.146 ( -0.431 -0.747 0.000) 0.862 9.148 ( -0.489 -0.847 0.000) 0.977 9.291 ( 0.670 1.161 0.000) 1.340 9.314 ( 0.221 0.383 0.000) 0.442 9.358 ( -0.454 -0.786 0.000) 0.907 9.611 ( -0.039 -0.068 0.000) 0.078 10.000 ( 0.564 0.976 0.000) 1.127 10.071 ( 2.854 4.944 0.000) 5.709 10.229 ( 0.761 1.318 0.000) 1.522 10.367 ( -2.598 -4.500 0.000) 5.196 10.749 ( -1.446 -2.505 0.000) 2.893 10.754 ( -1.482 -2.567 0.000) 2.964 ======================= Grid point 20 (10/20) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -1.115 1.931 0.000) 2.230 0.864 ( -3.675 6.365 0.000) 7.350 0.884 ( -0.149 0.258 0.000) 0.298 0.937 ( -0.118 0.205 0.000) 0.237 0.989 ( -0.584 1.012 0.000) 1.168 0.996 ( 2.184 -3.783 0.000) 4.369 1.033 ( 1.687 -2.923 0.000) 3.375 1.146 ( -1.342 2.324 0.000) 2.684 1.149 ( -2.151 3.725 0.000) 4.301 1.176 ( -3.440 5.957 0.000) 6.879 1.210 ( -4.087 7.078 0.000) 8.173 1.269 ( -0.816 1.413 0.000) 1.631 1.297 ( 4.203 -7.280 0.000) 8.406 1.308 ( 0.284 -0.492 0.000) 0.568 1.343 ( -0.718 1.244 0.000) 1.436 1.415 ( 2.382 -4.126 0.000) 4.764 1.419 ( 3.275 -5.673 0.000) 6.551 1.455 ( -1.526 2.643 0.000) 3.052 1.491 ( 0.234 -0.405 0.000) 0.467 1.527 ( 1.582 -2.741 0.000) 3.165 1.639 ( -0.488 0.846 0.000) 0.976 1.667 ( 0.208 -0.361 0.000) 0.417 1.772 ( -0.600 1.039 0.000) 1.200 1.808 ( 0.935 -1.620 0.000) 1.871 1.892 ( -0.977 1.692 0.000) 1.953 1.930 ( 1.065 -1.845 0.000) 2.131 2.036 ( -2.399 4.154 0.000) 4.797 2.058 ( -1.344 2.328 0.000) 2.688 2.321 ( 0.856 -1.483 0.000) 1.713 2.335 ( 0.705 -1.222 0.000) 1.411 3.081 ( -0.347 0.601 0.000) 0.694 3.088 ( -0.024 0.041 0.000) 0.047 3.102 ( 0.263 -0.455 0.000) 0.525 3.112 ( -0.191 0.331 0.000) 0.382 3.114 ( -0.103 0.178 0.000) 0.206 3.147 ( 0.150 -0.260 0.000) 0.301 4.183 ( -0.483 0.836 0.000) 0.966 4.194 ( 0.148 -0.256 0.000) 0.296 4.252 ( 0.256 -0.444 0.000) 0.513 4.299 ( -0.215 0.373 0.000) 0.431 4.344 ( 0.024 -0.042 0.000) 0.048 4.350 ( 0.325 -0.563 0.000) 0.650 4.388 ( 0.107 -0.185 0.000) 0.214 4.421 ( -0.047 0.082 0.000) 0.095 4.536 ( -0.198 0.343 0.000) 0.396 4.543 ( -0.006 0.010 0.000) 0.012 4.878 ( -0.157 0.272 0.000) 0.314 4.897 ( 0.549 -0.951 0.000) 1.098 5.055 ( -0.209 0.362 0.000) 0.418 5.057 ( -0.169 0.292 0.000) 0.338 5.112 ( -0.461 0.799 0.000) 0.922 5.112 ( -0.520 0.901 0.000) 1.040 5.183 ( 0.629 -1.090 0.000) 1.259 5.195 ( 0.449 -0.778 0.000) 0.899 5.399 ( -0.012 0.021 0.000) 0.024 5.429 ( -0.264 0.457 0.000) 0.528 5.449 ( -0.149 0.258 0.000) 0.297 5.458 ( 0.291 -0.504 0.000) 0.582 6.231 ( -0.338 0.586 0.000) 0.676 6.234 ( -0.298 0.516 0.000) 0.595 6.254 ( 0.046 -0.080 0.000) 0.093 6.265 ( 0.435 -0.754 0.000) 0.870 6.327 ( -0.170 0.294 0.000) 0.339 6.348 ( 0.629 -1.090 0.000) 1.259 6.881 ( 0.134 -0.232 0.000) 0.268 6.890 ( 0.454 -0.786 0.000) 0.908 8.082 ( -0.869 1.506 0.000) 1.739 8.107 ( 0.247 -0.427 0.000) 0.493 8.179 ( 0.279 -0.484 0.000) 0.559 8.322 ( 0.103 -0.179 0.000) 0.207 8.782 ( -0.700 1.213 0.000) 1.401 8.832 ( 1.423 -2.465 0.000) 2.846 9.139 ( 0.121 -0.210 0.000) 0.242 9.139 ( 0.150 -0.259 0.000) 0.300 9.300 ( -1.165 2.017 0.000) 2.329 9.332 ( 0.291 -0.503 0.000) 0.581 9.339 ( 0.523 -0.906 0.000) 1.046 9.610 ( 0.170 -0.294 0.000) 0.340 10.011 ( -1.027 1.779 0.000) 2.054 10.142 ( -3.505 6.071 0.000) 7.010 10.242 ( 0.420 -0.728 0.000) 0.840 10.301 ( 2.999 -5.194 0.000) 5.997 10.722 ( 0.354 -0.613 0.000) 0.708 10.730 ( 0.828 -1.434 0.000) 1.656 ======================= Grid point 73 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( -0.000 -0.000 12.427) 12.427 0.251 ( -0.000 0.000 12.427) 12.427 0.484 ( 0.000 0.000 -10.751) 10.751 0.484 ( 0.000 0.000 -10.751) 10.751 0.529 ( 0.000 -0.000 25.552) 25.552 0.948 ( 0.000 -0.000 6.718) 6.718 0.948 ( 0.000 0.000 6.718) 6.718 0.979 ( 0.000 -0.000 -18.765) 18.765 1.014 ( 0.000 0.000 1.220) 1.220 1.041 ( 0.000 -0.000 -1.207) 1.207 1.049 ( 0.000 -0.000 -2.843) 2.843 1.049 ( 0.000 -0.000 -2.843) 2.843 1.117 ( 0.000 -0.000 -0.093) 0.093 1.117 ( 0.000 -0.000 -0.093) 0.093 1.125 ( 0.000 0.000 -1.185) 1.185 1.125 ( -0.000 0.000 -1.185) 1.185 1.588 ( 0.000 0.000 0.800) 0.800 1.588 ( 0.000 0.000 0.800) 0.800 1.607 ( 0.000 -0.000 -0.933) 0.933 1.607 ( 0.000 -0.000 -0.933) 0.933 1.649 ( 0.000 0.000 0.988) 0.988 1.682 ( 0.000 0.000 -1.744) 1.744 1.816 ( 0.000 0.000 1.270) 1.270 1.816 ( 0.000 0.000 1.270) 1.270 1.842 ( -0.000 -0.000 -1.097) 1.097 1.842 ( 0.000 -0.000 -1.097) 1.097 1.918 ( -0.000 -0.000 2.898) 2.898 1.946 ( -0.000 -0.000 -0.472) 0.472 2.157 ( 0.000 -0.000 7.070) 7.070 2.302 ( 0.000 -0.000 -6.102) 6.102 3.008 ( 0.000 0.000 0.503) 0.503 3.018 ( 0.000 -0.000 -0.496) 0.496 3.099 ( 0.000 0.000 0.848) 0.848 3.099 ( 0.000 0.000 0.848) 0.848 3.117 ( 0.000 -0.000 -0.798) 0.798 3.117 ( 0.000 0.000 -0.798) 0.798 4.195 ( -0.000 0.000 0.442) 0.442 4.195 ( 0.000 0.000 0.442) 0.442 4.205 ( -0.000 0.000 -0.553) 0.553 4.205 ( 0.000 -0.000 -0.553) 0.553 4.423 ( 0.000 0.000 0.339) 0.339 4.423 ( 0.000 -0.000 0.339) 0.339 4.430 ( -0.000 -0.000 -0.248) 0.248 4.430 ( 0.000 0.000 -0.248) 0.248 4.518 ( -0.000 -0.000 3.176) 3.176 4.590 ( 0.000 0.000 -3.464) 3.464 4.964 ( -0.000 0.000 0.064) 0.064 4.966 ( 0.000 -0.000 -0.064) 0.064 5.092 ( 0.000 -0.000 1.816) 1.816 5.127 ( 0.000 0.000 -1.442) 1.442 5.155 ( 0.000 0.000 -0.004) 0.004 5.155 ( 0.000 0.000 -0.004) 0.004 5.155 ( -0.000 0.000 -0.004) 0.004 5.155 ( 0.000 0.000 -0.004) 0.004 5.410 ( 0.000 0.000 0.340) 0.340 5.410 ( 0.000 0.000 0.340) 0.340 5.418 ( -0.000 0.000 -0.326) 0.326 5.418 ( 0.000 0.000 -0.326) 0.326 6.213 ( -0.000 0.000 0.243) 0.243 6.213 ( 0.000 -0.000 0.243) 0.243 6.218 ( 0.000 -0.000 -0.244) 0.244 6.218 ( 0.000 0.000 -0.244) 0.244 6.542 ( 0.000 0.000 0.131) 0.131 6.545 ( 0.000 -0.000 -0.131) 0.131 7.041 ( 0.000 -0.000 1.226) 1.226 7.068 ( 0.000 -0.000 -1.234) 1.234 8.049 ( 0.000 0.000 1.189) 1.189 8.049 ( -0.000 0.000 1.189) 1.189 8.076 ( 0.000 0.000 -1.254) 1.254 8.076 ( 0.000 0.000 -1.254) 1.254 9.230 ( 0.000 -0.000 -0.026) 0.026 9.231 ( 0.000 -0.000 -0.021) 0.021 9.291 ( 0.000 -0.000 2.640) 2.640 9.291 ( 0.000 0.000 2.640) 2.640 9.351 ( -0.000 0.000 -2.867) 2.867 9.351 ( 0.000 0.000 -2.867) 2.867 9.427 ( 0.000 0.000 0.758) 0.758 9.443 ( 0.000 0.000 -0.698) 0.698 9.973 ( 0.000 -0.000 2.032) 2.032 9.973 ( 0.000 0.000 2.032) 2.032 10.014 ( -0.000 0.000 -1.743) 1.743 10.014 ( 0.000 -0.000 -1.743) 1.743 10.980 ( 0.000 -0.000 0.397) 0.397 10.988 ( 0.000 0.000 -0.399) 0.399 ======================= Grid point 74 (12/20) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 6.646 3.837 9.456) 12.178 0.389 ( 8.953 5.169 8.734) 13.534 0.540 ( 4.548 2.626 -9.984) 11.281 0.586 ( 6.402 3.696 -10.457) 12.806 0.688 ( 12.619 7.285 17.715) 22.937 0.954 ( 3.194 1.844 4.371) 5.719 0.954 ( 0.557 0.321 6.504) 6.536 1.043 ( 2.012 1.162 1.019) 2.537 1.046 ( 2.773 1.601 -8.750) 9.318 1.050 ( -0.075 -0.043 -2.595) 2.597 1.065 ( 1.360 0.785 -1.037) 1.882 1.071 ( 1.347 0.777 -3.289) 3.638 1.118 ( 0.995 0.575 0.116) 1.155 1.127 ( 1.346 0.777 -0.532) 1.643 1.133 ( 1.013 0.585 -1.375) 1.805 1.189 ( 3.341 1.929 -7.248) 8.211 1.571 ( -2.012 -1.162 -1.124) 2.581 1.591 ( -0.293 -0.169 -3.997) 4.012 1.595 ( 0.563 0.325 0.784) 1.019 1.613 ( 0.504 0.291 -0.892) 1.065 1.689 ( 1.963 1.134 2.754) 3.567 1.723 ( -5.261 -3.037 1.592) 6.280 1.747 ( 3.087 1.782 -3.283) 4.846 1.766 ( -2.203 -1.272 -3.027) 3.954 1.823 ( 0.548 0.316 1.175) 1.334 1.846 ( 0.381 0.220 -1.005) 1.097 2.010 ( 3.667 2.117 5.545) 6.977 2.057 ( 5.652 3.263 -0.371) 6.537 2.160 ( 1.381 0.798 3.440) 3.791 2.237 ( -3.685 -2.127 -1.532) 4.522 3.021 ( 1.121 0.647 0.428) 1.363 3.031 ( 1.037 0.599 -0.474) 1.288 3.096 ( -0.299 -0.173 0.821) 0.891 3.107 ( 0.586 0.338 0.955) 1.170 3.113 ( -0.391 -0.225 -0.734) 0.862 3.130 ( 0.682 0.394 -1.188) 1.425 4.191 ( -0.339 -0.196 0.546) 0.672 4.203 ( -0.175 -0.101 -0.646) 0.677 4.205 ( 0.867 0.501 0.519) 1.128 4.217 ( 0.922 0.533 -0.590) 1.218 4.420 ( -0.292 -0.169 0.387) 0.513 4.427 ( -0.208 -0.120 -0.303) 0.387 4.436 ( 0.536 0.309 0.410) 0.743 4.440 ( 0.810 0.468 -0.140) 0.946 4.485 ( -1.748 -1.009 1.623) 2.590 4.543 ( -3.614 -2.087 -3.098) 5.197 4.973 ( 0.715 0.413 0.040) 0.827 4.973 ( 0.671 0.387 -0.038) 0.775 5.036 ( -4.692 -2.709 3.987) 6.727 5.060 ( -2.362 -1.364 0.338) 2.748 5.148 ( -0.612 -0.353 0.030) 0.708 5.149 ( -0.571 -0.330 -0.036) 0.660 5.168 ( 0.907 0.524 0.178) 1.062 5.172 ( 0.845 0.488 -0.181) 0.993 5.408 ( -0.179 -0.104 0.442) 0.488 5.418 ( -0.038 -0.022 -0.431) 0.433 5.418 ( 0.524 0.302 0.493) 0.780 5.427 ( 0.696 0.402 -0.341) 0.873 6.212 ( -0.002 -0.001 0.283) 0.283 6.219 ( 0.051 0.029 -0.283) 0.289 6.219 ( 0.436 0.252 0.335) 0.605 6.224 ( 0.517 0.298 -0.206) 0.631 6.481 ( -3.409 -1.968 3.692) 5.397 6.521 ( -1.983 -1.145 -0.874) 2.451 7.017 ( -2.001 -1.155 1.218) 2.612 7.044 ( -1.980 -1.143 -1.287) 2.624 8.049 ( 0.004 0.002 1.308) 1.308 8.073 ( 2.045 1.181 1.419) 2.755 8.079 ( 0.192 0.111 -1.381) 1.399 8.112 ( 2.898 1.673 -2.527) 4.193 9.086 ( -11.634 -6.717 10.892) 17.294 9.207 ( -5.574 -3.218 -2.236) 6.813 9.218 ( -1.102 -0.636 0.009) 1.272 9.224 ( -4.182 -2.415 -1.192) 4.974 9.288 ( -0.262 -0.151 2.635) 2.652 9.348 ( -0.301 -0.174 -2.837) 2.858 9.349 ( 0.657 0.380 6.570) 6.613 9.479 ( 1.829 1.056 -5.337) 5.739 9.970 ( -0.269 -0.155 1.975) 1.999 10.010 ( -0.368 -0.212 -1.701) 1.753 10.070 ( 6.510 3.759 6.499) 9.937 10.264 ( 9.108 5.259 -13.465) 17.086 10.945 ( -2.834 -1.636 0.298) 3.287 10.953 ( -2.937 -1.696 -0.389) 3.413 ======================= Grid point 75 (13/20) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 7.069 4.081 6.641) 10.523 0.599 ( 9.528 5.501 3.499) 11.545 0.658 ( 5.345 3.086 -8.562) 10.554 0.693 ( 3.725 2.150 -5.037) 6.623 0.968 ( 0.532 0.307 5.157) 5.193 0.990 ( 10.930 6.310 9.004) 15.503 1.027 ( -1.807 -1.043 -0.883) 2.266 1.050 ( 1.138 0.657 1.070) 1.695 1.074 ( 0.417 0.241 0.020) 0.482 1.081 ( 2.964 1.711 1.560) 3.761 1.085 ( 0.942 0.544 -0.724) 1.307 1.137 ( 5.303 3.061 2.815) 6.739 1.184 ( 3.985 2.300 -0.123) 4.603 1.192 ( 3.990 2.304 -0.891) 4.693 1.208 ( 6.164 3.559 -7.163) 10.098 1.245 ( 2.449 1.414 -6.352) 6.952 1.518 ( -2.944 -1.700 -0.689) 3.468 1.562 ( -2.558 -1.477 -4.798) 5.634 1.609 ( 0.582 0.336 0.718) 0.983 1.624 ( -3.006 -1.736 2.415) 4.228 1.625 ( 0.459 0.265 -0.785) 0.947 1.673 ( -1.939 -1.120 -1.447) 2.666 1.752 ( 1.491 0.861 1.694) 2.416 1.833 ( 2.406 1.389 -4.930) 5.659 1.838 ( 0.786 0.454 0.966) 1.325 1.857 ( 0.570 0.329 -0.793) 1.031 2.020 ( -1.719 -0.992 5.849) 6.177 2.072 ( -3.429 -1.980 1.278) 4.160 2.245 ( 4.892 2.825 0.251) 5.655 2.254 ( 4.378 2.527 -0.594) 5.090 3.052 ( 1.367 0.789 0.179) 1.589 3.059 ( 1.304 0.753 -0.506) 1.588 3.088 ( -0.244 -0.141 0.806) 0.854 3.102 ( -0.467 -0.269 -0.476) 0.719 3.120 ( 0.419 0.242 0.977) 1.090 3.141 ( 0.335 0.193 -0.972) 1.046 4.181 ( -0.469 -0.271 0.740) 0.917 4.198 ( -0.303 -0.175 -0.814) 0.886 4.229 ( 1.180 0.681 0.482) 1.445 4.241 ( 1.092 0.630 -0.653) 1.419 4.412 ( -0.397 -0.229 0.466) 0.654 4.416 ( -1.499 -0.865 2.165) 2.772 4.421 ( -0.322 -0.186 -0.398) 0.545 4.450 ( -2.264 -1.307 0.238) 2.625 4.470 ( 0.262 0.151 -1.972) 1.995 4.486 ( 0.807 0.466 -2.332) 2.511 4.956 ( -2.609 -1.506 3.918) 4.943 4.995 ( 1.174 0.678 0.017) 1.356 4.995 ( 1.227 0.708 -0.013) 1.417 5.002 ( -2.685 -1.550 -0.848) 3.214 5.129 ( -1.075 -0.621 0.076) 1.244 5.131 ( -1.036 -0.598 -0.080) 1.199 5.191 ( 1.025 0.592 0.129) 1.191 5.193 ( 0.972 0.561 -0.112) 1.127 5.404 ( -0.160 -0.092 0.531) 0.562 5.415 ( -0.149 -0.086 -0.523) 0.550 5.432 ( 0.688 0.397 0.743) 1.087 5.445 ( 0.825 0.476 -0.457) 1.057 6.213 ( 0.047 0.027 0.305) 0.310 6.219 ( 0.021 0.012 -0.303) 0.304 6.231 ( 0.733 0.423 0.557) 1.014 6.239 ( 0.844 0.487 -0.222) 0.999 6.416 ( -2.509 -1.449 3.039) 4.199 6.464 ( -2.876 -1.661 -1.536) 3.659 6.964 ( -2.448 -1.413 1.109) 3.036 6.989 ( -2.696 -1.557 -1.191) 3.333 8.050 ( 0.099 0.057 1.453) 1.457 8.083 ( 0.170 0.098 -1.539) 1.552 8.134 ( 3.067 1.771 2.048) 4.091 8.191 ( 3.722 2.149 -3.414) 5.489 8.908 ( -5.235 -3.023 7.451) 9.595 9.034 ( -6.882 -3.973 -4.495) 9.130 9.187 ( -1.468 -0.848 0.085) 1.697 9.188 ( -1.429 -0.825 -0.111) 1.654 9.281 ( -0.347 -0.200 2.588) 2.619 9.339 ( -0.450 -0.260 -2.735) 2.784 9.375 ( 1.336 0.771 6.229) 6.417 9.516 ( 1.423 0.821 -6.782) 6.978 9.963 ( -0.342 -0.198 1.791) 1.834 9.999 ( -0.553 -0.319 -1.558) 1.684 10.203 ( 4.887 2.822 7.568) 9.440 10.374 ( 2.044 1.180 -8.455) 8.778 10.865 ( -3.955 -2.283 0.144) 4.569 10.872 ( -3.842 -2.218 -0.468) 4.461 ======================= Grid point 76 (14/20) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 4.782 2.761 4.906) 7.386 0.759 ( 3.241 1.871 -6.707) 7.681 0.767 ( 4.311 2.489 2.918) 5.770 0.825 ( 8.700 5.023 -2.472) 10.346 0.966 ( -1.176 -0.679 2.249) 2.627 0.992 ( -0.555 -0.321 -0.369) 0.740 1.026 ( -1.450 -0.837 2.022) 2.625 1.071 ( -0.090 -0.052 -1.678) 1.681 1.079 ( 0.195 0.112 1.301) 1.320 1.105 ( 0.721 0.416 -0.612) 1.033 1.168 ( -0.724 -0.418 0.842) 1.186 1.209 ( 1.600 0.924 -2.917) 3.453 1.266 ( 2.918 1.685 0.368) 3.389 1.281 ( 3.339 1.928 -0.954) 3.972 1.354 ( 3.524 2.034 3.353) 5.272 1.383 ( 8.234 4.754 0.073) 9.508 1.483 ( 2.676 1.545 -1.294) 3.350 1.495 ( -2.534 -1.463 -3.621) 4.655 1.583 ( -0.956 -0.552 3.450) 3.623 1.618 ( 0.222 0.128 0.561) 0.617 1.631 ( 0.073 0.042 -0.633) 0.638 1.656 ( 0.092 0.053 -2.951) 2.953 1.770 ( -0.088 -0.051 2.248) 2.250 1.848 ( -1.428 -0.825 -3.866) 4.203 1.854 ( 0.568 0.328 0.776) 1.016 1.869 ( 0.417 0.241 -0.587) 0.759 1.971 ( -1.956 -1.129 3.335) 4.028 2.000 ( -2.272 -1.312 0.399) 2.654 2.337 ( 2.972 1.716 0.079) 3.433 2.342 ( 2.894 1.671 -0.378) 3.362 3.066 ( -0.071 -0.041 0.043) 0.092 3.075 ( -0.087 -0.051 -0.780) 0.787 3.097 ( 0.859 0.496 0.620) 1.170 3.103 ( 0.600 0.346 0.088) 0.699 3.125 ( 0.111 0.064 0.980) 0.988 3.146 ( 0.148 0.086 -0.922) 0.938 4.171 ( -0.336 -0.194 0.887) 0.968 4.191 ( -0.245 -0.141 -0.938) 0.980 4.251 ( 0.660 0.381 0.036) 0.763 4.261 ( 0.606 0.350 -0.922) 1.157 4.390 ( -0.889 -0.513 1.854) 2.119 4.403 ( -1.096 -0.633 0.840) 1.519 4.404 ( -0.275 -0.159 0.517) 0.607 4.414 ( -0.242 -0.140 -0.459) 0.538 4.493 ( 0.986 0.569 -1.220) 1.669 4.504 ( 0.578 0.334 -2.222) 2.320 4.914 ( -1.183 -0.683 2.522) 2.868 4.947 ( -2.025 -1.169 -0.725) 2.447 5.024 ( 1.336 0.771 0.063) 1.544 5.025 ( 1.366 0.789 -0.059) 1.578 5.102 ( -1.243 -0.718 0.096) 1.439 5.104 ( -1.251 -0.722 -0.102) 1.448 5.210 ( 0.664 0.383 0.076) 0.771 5.212 ( 0.660 0.381 -0.106) 0.769 5.402 ( -0.048 -0.028 0.461) 0.465 5.412 ( -0.172 -0.099 -0.453) 0.495 5.446 ( 0.532 0.307 0.762) 0.979 5.460 ( 0.516 0.298 -0.525) 0.794 6.214 ( 0.085 0.049 0.225) 0.246 6.219 ( -0.038 -0.022 -0.221) 0.225 6.252 ( 1.090 0.630 0.660) 1.422 6.263 ( 1.212 0.700 -0.292) 1.430 6.365 ( -2.014 -1.163 1.784) 2.931 6.399 ( -2.682 -1.549 -1.367) 3.385 6.917 ( -1.529 -0.883 0.740) 1.914 6.933 ( -1.995 -1.152 -0.768) 2.429 8.053 ( 0.126 0.073 1.438) 1.446 8.086 ( 0.059 0.034 -1.532) 1.533 8.198 ( 2.312 1.335 2.489) 3.650 8.264 ( 2.526 1.458 -3.740) 4.743 8.826 ( -2.302 -1.329 4.453) 5.185 8.913 ( -3.723 -2.149 -3.566) 5.585 9.158 ( -0.952 -0.550 0.073) 1.102 9.160 ( -0.992 -0.573 -0.080) 1.148 9.274 ( -0.226 -0.131 2.492) 2.505 9.329 ( -0.339 -0.196 -2.586) 2.615 9.401 ( 0.835 0.482 6.184) 6.259 9.540 ( 0.724 0.418 -6.737) 6.789 9.956 ( -0.205 -0.118 1.526) 1.544 9.987 ( -0.424 -0.245 -1.342) 1.429 10.287 ( 2.610 1.507 5.320) 6.114 10.390 ( -0.211 -0.122 -4.210) 4.218 10.785 ( -2.827 -1.632 0.358) 3.284 10.798 ( -2.432 -1.404 -0.911) 2.952 ======================= Grid point 77 (15/20) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.000 0.000 4.046) 4.046 0.796 ( 0.000 0.000 -5.359) 5.359 0.826 ( 0.000 0.000 6.041) 6.041 0.944 ( 0.000 0.000 2.154) 2.154 0.972 ( -0.000 -0.000 -6.421) 6.421 0.990 ( 0.000 0.000 -2.336) 2.336 1.002 ( 0.000 0.000 0.304) 0.304 1.047 ( 0.000 0.000 -1.999) 1.999 1.081 ( 0.000 0.000 2.484) 2.484 1.114 ( 0.000 0.000 -0.458) 0.458 1.123 ( 0.000 0.000 3.686) 3.686 1.225 ( 0.000 0.000 -5.119) 5.119 1.301 ( 0.000 0.000 0.699) 0.699 1.322 ( 0.000 0.000 -1.155) 1.155 1.367 ( 0.000 0.000 3.572) 3.572 1.451 ( 0.000 0.000 -4.232) 4.232 1.522 ( -0.000 -0.000 2.295) 2.295 1.532 ( 0.000 0.000 1.479) 1.479 1.617 ( -0.000 -0.000 2.520) 2.520 1.620 ( 0.000 0.000 0.469) 0.469 1.631 ( 0.000 0.000 -0.557) 0.557 1.635 ( 0.000 0.000 0.279) 0.279 1.770 ( 0.000 0.000 -0.393) 0.393 1.798 ( 0.000 0.000 -2.976) 2.976 1.861 ( 0.000 0.000 0.697) 0.697 1.874 ( 0.000 0.000 -0.498) 0.498 1.952 ( 0.000 0.000 1.851) 1.851 1.975 ( 0.000 0.000 -0.528) 0.528 2.371 ( 0.000 0.000 0.020) 0.020 2.375 ( 0.000 0.000 -0.344) 0.344 3.064 ( 0.000 0.000 0.049) 0.049 3.071 ( 0.000 0.000 -0.673) 0.673 3.108 ( 0.000 0.000 0.438) 0.438 3.112 ( 0.000 0.000 0.145) 0.145 3.126 ( 0.000 0.000 1.015) 1.015 3.148 ( 0.000 0.000 -0.951) 0.951 4.167 ( 0.000 0.000 0.939) 0.939 4.188 ( 0.000 0.000 -0.981) 0.981 4.258 ( 0.000 0.000 -0.267) 0.267 4.268 ( 0.000 0.000 -1.125) 1.125 4.379 ( 0.000 0.000 2.258) 2.258 4.393 ( 0.000 0.000 1.266) 1.266 4.400 ( 0.000 0.000 0.532) 0.532 4.411 ( 0.000 0.000 -0.477) 0.477 4.507 ( 0.000 0.000 -1.853) 1.853 4.509 ( 0.000 0.000 -1.600) 1.600 4.902 ( 0.000 0.000 1.604) 1.604 4.921 ( 0.000 0.000 -0.213) 0.213 5.045 ( -0.000 -0.000 0.063) 0.063 5.046 ( 0.000 0.000 -0.048) 0.048 5.083 ( -0.000 -0.000 0.026) 0.026 5.083 ( 0.000 0.000 -0.046) 0.046 5.218 ( 0.000 0.000 0.073) 0.073 5.220 ( 0.000 0.000 -0.117) 0.117 5.401 ( 0.000 0.000 0.370) 0.370 5.409 ( 0.000 0.000 -0.361) 0.361 5.453 ( 0.000 0.000 0.713) 0.713 5.466 ( 0.000 0.000 -0.516) 0.516 6.216 ( 0.000 0.000 0.124) 0.124 6.218 ( 0.000 0.000 -0.119) 0.119 6.270 ( 0.000 0.000 0.809) 0.809 6.283 ( 0.000 0.000 -0.311) 0.311 6.337 ( -0.000 -0.000 1.083) 1.083 6.361 ( -0.000 -0.000 -1.096) 1.096 6.900 ( 0.000 0.000 0.402) 0.402 6.909 ( 0.000 0.000 -0.407) 0.407 8.055 ( 0.000 0.000 1.387) 1.387 8.086 ( 0.000 0.000 -1.481) 1.481 8.225 ( 0.000 0.000 2.586) 2.586 8.294 ( 0.000 0.000 -3.797) 3.797 8.801 ( 0.000 0.000 3.412) 3.412 8.871 ( 0.000 0.000 -2.917) 2.917 9.147 ( 0.000 0.000 0.046) 0.046 9.148 ( 0.000 0.000 -0.038) 0.038 9.271 ( 0.000 0.000 2.435) 2.435 9.325 ( 0.000 0.000 -2.508) 2.508 9.410 ( 0.000 0.000 6.159) 6.159 9.548 ( 0.000 0.000 -6.592) 6.592 9.954 ( -0.000 -0.000 1.384) 1.384 9.982 ( 0.000 0.000 -1.222) 1.222 10.318 ( 0.000 0.000 3.706) 3.706 10.383 ( 0.000 0.000 -2.276) 2.276 10.751 ( 0.000 0.000 0.558) 0.558 10.770 ( 0.000 0.000 -1.208) 1.208 ======================= Grid point 83 (16/20) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 4.925 8.530 6.893) 12.022 0.537 ( 5.331 9.234 4.568) 11.600 0.638 ( 3.792 6.568 -8.654) 11.507 0.667 ( 2.167 3.753 -7.145) 8.356 0.907 ( 7.307 12.656 11.815) 18.793 0.972 ( 0.780 1.352 6.004) 6.203 1.029 ( 2.483 4.300 3.593) 6.129 1.054 ( 0.201 0.347 -1.825) 1.869 1.061 ( 0.028 0.048 -0.280) 0.286 1.073 ( 0.730 1.265 -0.134) 1.467 1.080 ( 0.315 0.545 0.606) 0.873 1.097 ( 1.741 3.016 -1.004) 3.624 1.156 ( 1.807 3.130 -0.317) 3.628 1.169 ( 2.481 4.298 -3.146) 5.876 1.182 ( 2.460 4.261 -4.596) 6.733 1.231 ( 1.275 2.209 -6.601) 7.077 1.545 ( -0.911 -1.578 -0.944) 2.052 1.578 ( -0.689 -1.193 -3.870) 4.108 1.597 ( -0.303 -0.524 0.123) 0.618 1.607 ( -1.568 -2.716 -0.978) 3.285 1.642 ( -1.511 -2.617 1.544) 3.394 1.681 ( -1.604 -2.778 -0.400) 3.232 1.743 ( 0.872 1.510 1.013) 2.016 1.815 ( 1.859 3.220 -4.209) 5.616 1.849 ( 1.252 2.168 0.812) 2.632 1.868 ( 1.023 1.772 -1.064) 2.306 2.028 ( -0.576 -0.997 6.325) 6.429 2.086 ( -1.449 -2.511 1.131) 3.112 2.213 ( 2.575 4.460 0.402) 5.166 2.227 ( 1.716 2.973 -0.591) 3.483 3.043 ( 0.853 1.477 0.270) 1.727 3.051 ( 0.796 1.378 -0.472) 1.660 3.092 ( -0.133 -0.230 0.782) 0.826 3.105 ( -0.245 -0.424 -0.313) 0.581 3.117 ( 0.234 0.405 0.722) 0.861 3.137 ( 0.171 0.297 -1.021) 1.077 4.188 ( -0.132 -0.229 0.485) 0.552 4.195 ( -0.206 -0.357 -0.145) 0.438 4.227 ( 0.760 1.316 -0.139) 1.526 4.230 ( 0.508 0.879 -0.365) 1.079 4.414 ( -0.259 -0.448 0.429) 0.672 4.422 ( -0.367 -0.636 0.061) 0.737 4.427 ( -0.644 -1.115 1.906) 2.300 4.454 ( 0.271 0.470 0.416) 0.684 4.479 ( 0.434 0.751 -2.104) 2.276 4.482 ( -1.772 -3.069 -2.576) 4.381 4.973 ( -1.756 -3.041 4.157) 5.442 4.988 ( 0.651 1.127 -0.003) 1.301 4.988 ( 0.603 1.044 0.057) 1.207 5.018 ( -1.570 -2.719 -0.683) 3.213 5.138 ( -0.412 -0.714 0.091) 0.829 5.140 ( -0.370 -0.641 -0.075) 0.744 5.181 ( 0.439 0.761 0.130) 0.888 5.184 ( 0.424 0.734 -0.101) 0.854 5.409 ( 0.055 0.095 0.386) 0.402 5.413 ( -0.080 -0.139 0.215) 0.268 5.432 ( 0.395 0.685 -0.050) 0.792 5.435 ( 0.331 0.572 -0.267) 0.713 6.214 ( 0.082 0.142 0.302) 0.344 6.219 ( 0.070 0.121 -0.063) 0.153 6.228 ( 0.347 0.601 0.207) 0.724 6.232 ( 0.327 0.566 -0.137) 0.668 6.432 ( -1.541 -2.668 3.393) 4.583 6.481 ( -1.586 -2.747 -1.454) 3.489 6.978 ( -1.465 -2.538 1.174) 3.157 7.004 ( -1.546 -2.678 -1.262) 3.340 8.056 ( 0.262 0.454 1.360) 1.458 8.080 ( 0.286 0.496 -0.468) 0.739 8.118 ( 1.512 2.619 0.741) 3.114 8.161 ( 1.874 3.246 -3.082) 4.852 8.943 ( -3.679 -6.372 8.562) 11.289 9.076 ( -4.437 -7.686 -4.390) 9.901 9.195 ( -0.871 -1.508 0.070) 1.743 9.197 ( -0.831 -1.440 -0.096) 1.666 9.289 ( -0.022 -0.037 2.206) 2.207 9.336 ( -0.171 -0.296 -0.709) 0.787 9.370 ( 0.608 1.053 4.496) 4.658 9.505 ( 0.804 1.393 -6.683) 6.874 9.977 ( 0.356 0.617 1.360) 1.535 10.001 ( -0.149 -0.258 -0.630) 0.697 10.169 ( 2.963 5.131 7.394) 9.475 10.354 ( 1.641 2.843 -9.983) 10.509 10.889 ( -2.251 -3.899 0.118) 4.503 10.894 ( -2.327 -4.030 -0.333) 4.665 ======================= Grid point 84 (17/20) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 3.548 8.432 4.710) 10.289 0.723 ( 6.148 6.723 -0.785) 9.144 0.740 ( 2.942 3.666 -1.583) 4.960 0.770 ( 4.073 6.659 -4.907) 9.220 0.992 ( -0.599 1.815 3.438) 3.934 1.012 ( -1.084 -0.196 1.376) 1.762 1.039 ( -0.941 -0.518 0.239) 1.101 1.057 ( 0.512 -0.745 -1.200) 1.502 1.083 ( 0.471 0.845 1.000) 1.391 1.105 ( 0.123 2.545 -0.543) 2.605 1.168 ( 3.592 4.949 4.085) 7.354 1.184 ( 2.834 1.947 0.252) 3.447 1.224 ( 4.190 1.738 -0.596) 4.575 1.252 ( 2.590 2.970 -1.409) 4.185 1.300 ( 4.548 4.734 -2.230) 6.933 1.315 ( 5.781 6.094 -1.375) 8.512 1.487 ( -3.295 -1.753 0.563) 3.775 1.530 ( -3.580 -1.884 -3.397) 5.282 1.544 ( 1.192 -4.662 1.520) 5.047 1.580 ( 1.196 -3.459 -1.438) 3.932 1.628 ( -0.082 -0.410 -0.411) 0.587 1.654 ( 0.245 -0.168 -2.344) 2.363 1.773 ( 0.402 1.257 3.530) 3.769 1.858 ( 0.240 1.561 -2.935) 3.333 1.894 ( -0.102 4.386 0.284) 4.396 1.901 ( -0.415 2.853 -0.867) 3.011 1.987 ( -1.906 -2.156 3.466) 4.504 2.012 ( -1.908 -3.461 1.102) 4.102 2.299 ( 3.042 2.252 0.054) 3.785 2.303 ( 3.122 1.981 -0.316) 3.711 3.067 ( 0.315 0.605 -0.016) 0.683 3.075 ( 0.382 0.596 -0.686) 0.986 3.093 ( 0.320 0.680 0.762) 1.070 3.100 ( 0.134 0.280 0.043) 0.313 3.122 ( 0.159 -0.055 0.844) 0.861 3.141 ( 0.247 -0.126 -0.914) 0.955 4.180 ( -0.601 0.091 0.509) 0.793 4.190 ( 0.044 -0.472 -0.486) 0.679 4.246 ( 0.525 0.730 0.075) 0.903 4.255 ( 0.859 0.952 -0.679) 1.450 4.397 ( -0.817 -0.975 1.633) 2.070 4.402 ( -0.456 -0.954 0.570) 1.201 4.416 ( -1.205 -1.252 0.389) 1.780 4.418 ( -0.362 -0.324 -0.287) 0.564 4.485 ( 0.844 0.975 -1.099) 1.694 4.498 ( 0.656 0.748 -2.444) 2.639 4.924 ( -1.277 -1.617 3.011) 3.648 4.963 ( -1.795 -2.197 -0.908) 2.978 5.014 ( 1.006 1.260 0.050) 1.613 5.015 ( 1.038 1.292 -0.041) 1.657 5.120 ( -1.142 -0.326 0.133) 1.195 5.123 ( -1.166 -0.262 -0.113) 1.200 5.196 ( 0.858 -0.054 0.115) 0.868 5.199 ( 0.834 0.020 -0.131) 0.844 5.407 ( -0.361 0.264 0.491) 0.664 5.414 ( 0.059 0.050 -0.135) 0.156 5.442 ( 0.270 0.533 0.313) 0.675 5.450 ( 0.818 0.123 -0.405) 0.921 6.217 ( -0.045 0.419 0.281) 0.506 6.222 ( 0.008 0.269 -0.144) 0.305 6.242 ( 0.638 0.666 0.392) 1.002 6.248 ( 1.027 0.428 -0.159) 1.124 6.382 ( -1.692 -1.978 2.175) 3.393 6.421 ( -2.201 -2.587 -1.480) 3.704 6.929 ( -1.492 -1.974 0.919) 2.639 6.949 ( -1.826 -2.305 -0.961) 3.094 8.062 ( -0.307 0.963 1.327) 1.668 8.090 ( 0.086 0.488 -1.074) 1.183 8.171 ( 2.085 1.796 1.900) 3.344 8.230 ( 2.876 1.866 -3.501) 4.900 8.848 ( -2.434 -2.771 5.159) 6.342 8.944 ( -3.693 -4.746 -3.672) 7.046 9.166 ( -0.912 -1.157 0.072) 1.475 9.168 ( -0.925 -1.181 -0.103) 1.504 9.286 ( -0.557 0.610 1.996) 2.160 9.331 ( -0.061 -0.376 -1.754) 1.795 9.390 ( 0.776 0.524 5.643) 5.720 9.528 ( 0.859 0.366 -6.887) 6.950 9.986 ( -1.137 2.459 1.305) 3.007 10.006 ( 0.105 1.402 -0.558) 1.513 10.251 ( 2.683 1.638 5.875) 6.663 10.377 ( 0.420 -1.082 -5.733) 5.849 10.808 ( -2.694 -3.357 0.100) 4.305 10.814 ( -2.325 -3.502 -0.450) 4.228 ======================= Grid point 85 (18/20) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -0.127 6.945 3.235) 7.662 0.820 ( 1.070 3.676 -0.663) 3.886 0.825 ( 1.066 3.574 1.195) 3.916 0.922 ( 4.729 3.422 -3.819) 6.976 0.975 ( -0.693 2.151 1.214) 2.566 1.004 ( -0.737 -0.588 0.593) 1.114 1.009 ( -1.075 0.509 -1.089) 1.613 1.051 ( -0.080 -1.892 -2.342) 3.012 1.102 ( -0.720 2.959 1.799) 3.536 1.119 ( -1.234 1.853 0.296) 2.246 1.159 ( -3.594 -0.063 1.180) 3.783 1.228 ( 0.619 1.002 -4.376) 4.532 1.298 ( 1.728 1.423 0.058) 2.239 1.309 ( 1.647 0.604 -0.720) 1.896 1.381 ( -0.467 1.118 3.837) 4.024 1.450 ( 3.552 1.506 -0.352) 3.874 1.466 ( 0.259 -1.820 -0.847) 2.025 1.498 ( 3.745 -1.410 -1.082) 4.145 1.533 ( 2.952 -3.582 2.923) 5.486 1.572 ( 1.909 -3.821 -1.171) 4.429 1.629 ( 0.899 0.280 0.671) 1.156 1.664 ( -0.215 0.465 -1.493) 1.578 1.775 ( -0.703 0.802 1.935) 2.209 1.836 ( -3.352 -0.308 -2.970) 4.489 1.896 ( -0.843 0.684 3.150) 3.332 1.923 ( -2.248 5.442 0.027) 5.888 1.961 ( 0.217 -0.547 -0.079) 0.594 1.975 ( -1.297 0.958 -0.934) 1.864 2.349 ( 1.880 -0.578 0.080) 1.968 2.354 ( 1.895 -0.531 -0.322) 1.994 3.069 ( -0.297 0.334 0.016) 0.447 3.075 ( -0.292 0.190 -0.653) 0.740 3.108 ( 0.309 0.588 0.477) 0.818 3.112 ( 0.278 0.522 0.175) 0.617 3.122 ( 0.179 -0.315 0.961) 1.027 3.143 ( 0.257 -0.339 -0.952) 1.043 4.172 ( -0.390 0.247 0.559) 0.725 4.187 ( 0.018 -0.248 -0.840) 0.876 4.258 ( 0.201 0.241 0.148) 0.347 4.272 ( 0.075 0.736 -1.078) 1.308 4.379 ( -0.277 -0.533 1.978) 2.067 4.388 ( 0.058 -0.743 1.256) 1.460 4.401 ( -0.148 -0.211 0.689) 0.736 4.413 ( -0.155 -0.006 -0.531) 0.553 4.505 ( 0.501 0.553 -1.461) 1.640 4.510 ( 0.067 0.270 -2.043) 2.062 4.900 ( -0.205 -0.594 1.741) 1.851 4.922 ( -0.834 -1.269 -0.340) 1.556 5.042 ( 0.777 0.993 0.070) 1.262 5.043 ( 0.762 0.977 -0.061) 1.240 5.097 ( -1.266 0.292 0.092) 1.303 5.099 ( -1.373 0.252 -0.085) 1.398 5.207 ( 0.779 -0.770 0.120) 1.102 5.210 ( 0.731 -0.662 -0.157) 0.999 5.404 ( -0.204 0.233 0.515) 0.601 5.414 ( -0.255 0.379 -0.390) 0.601 5.450 ( 0.275 0.076 0.535) 0.607 5.461 ( 0.453 -0.188 -0.456) 0.669 6.220 ( -0.174 0.535 0.175) 0.589 6.223 ( -0.258 0.433 -0.109) 0.516 6.262 ( 0.910 0.264 0.660) 1.155 6.272 ( 1.135 0.180 -0.250) 1.176 6.341 ( -0.982 -1.100 1.153) 1.872 6.366 ( -1.389 -1.679 -1.108) 2.445 6.897 ( -0.353 -0.989 0.481) 1.155 6.908 ( -0.696 -1.312 -0.489) 1.564 8.065 ( -0.495 1.034 1.217) 1.672 8.092 ( -0.270 0.539 -1.284) 1.418 8.212 ( 1.343 0.093 2.531) 2.867 8.279 ( 1.536 0.161 -3.723) 4.031 8.805 ( -0.798 -0.698 3.204) 3.375 8.867 ( -1.042 -2.379 -2.468) 3.583 9.147 ( -0.287 -0.573 0.038) 0.642 9.148 ( -0.310 -0.603 -0.053) 0.680 9.283 ( -0.661 0.986 1.878) 2.221 9.327 ( -0.110 -0.058 -2.097) 2.100 9.403 ( 0.572 -0.262 5.998) 6.031 9.540 ( 0.571 -0.385 -6.678) 6.713 9.989 ( -1.749 3.249 1.877) 4.140 10.022 ( -1.616 3.918 -1.207) 4.406 10.293 ( 1.996 -0.980 3.623) 4.251 10.362 ( 0.618 -2.802 -2.722) 3.955 10.749 ( -0.872 -1.864 0.320) 2.082 10.761 ( -0.388 -2.201 -0.816) 2.379 ======================= Grid point 92 (19/20) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 3.731 6.463 2.401) 7.839 0.822 ( 2.776 4.809 3.553) 6.593 0.842 ( 2.685 4.651 -2.674) 5.999 0.896 ( 3.236 5.605 -3.596) 7.404 1.009 ( -0.218 -0.378 0.184) 0.473 1.011 ( 0.057 0.098 0.680) 0.690 1.016 ( -1.075 -1.862 -0.430) 2.192 1.022 ( -1.227 -2.124 -0.533) 2.510 1.140 ( 2.815 4.876 3.398) 6.577 1.183 ( 2.427 4.203 -0.974) 4.950 1.199 ( -0.502 -0.870 -1.646) 1.928 1.217 ( 0.856 1.483 -3.151) 3.586 1.268 ( 1.400 2.425 0.622) 2.868 1.287 ( 0.412 0.713 -1.333) 1.567 1.384 ( 1.049 1.816 3.658) 4.217 1.412 ( 1.832 3.173 2.152) 4.250 1.444 ( -0.844 -1.462 1.595) 2.323 1.478 ( -1.800 -3.118 -0.869) 3.704 1.487 ( -0.814 -1.410 -1.263) 2.061 1.523 ( -0.914 -1.583 -3.254) 3.732 1.621 ( 0.194 0.336 0.830) 0.916 1.664 ( 0.458 0.793 -2.429) 2.595 1.790 ( 0.198 0.342 3.374) 3.397 1.872 ( -0.892 -1.545 -3.882) 4.272 1.903 ( -0.656 -1.137 4.733) 4.911 1.945 ( -0.909 -1.575 1.549) 2.388 1.983 ( 2.066 3.578 -1.097) 4.274 2.003 ( 1.445 2.503 -1.812) 3.411 2.324 ( 0.212 0.366 0.086) 0.432 2.327 ( 0.351 0.608 -0.203) 0.731 3.075 ( 0.139 0.241 -0.091) 0.293 3.080 ( 0.031 0.054 -0.553) 0.556 3.110 ( 0.485 0.841 0.503) 1.093 3.111 ( 0.255 0.441 0.475) 0.696 3.119 ( -0.043 -0.074 0.667) 0.673 3.138 ( -0.111 -0.192 -0.974) 0.999 4.182 ( -0.127 -0.220 -0.282) 0.379 4.182 ( -0.033 -0.057 -0.247) 0.256 4.257 ( 0.251 0.435 0.567) 0.758 4.275 ( 0.533 0.923 -1.020) 1.476 4.380 ( -0.490 -0.849 1.451) 1.751 4.382 ( -0.370 -0.641 1.580) 1.745 4.401 ( -0.241 -0.418 0.757) 0.898 4.415 ( -0.076 -0.132 -0.599) 0.618 4.503 ( 0.459 0.795 -1.307) 1.597 4.511 ( 0.260 0.451 -2.240) 2.300 4.899 ( -0.473 -0.820 1.862) 2.089 4.923 ( -1.030 -1.783 -0.452) 2.108 5.040 ( 0.756 1.310 0.070) 1.514 5.042 ( 0.758 1.312 -0.063) 1.516 5.114 ( -0.152 -0.262 0.162) 0.344 5.118 ( -0.174 -0.301 -0.138) 0.374 5.191 ( -0.226 -0.391 0.204) 0.495 5.196 ( -0.167 -0.289 -0.232) 0.407 5.409 ( -0.011 -0.020 0.681) 0.681 5.419 ( 0.199 0.344 -0.286) 0.490 5.450 ( 0.092 0.159 -0.014) 0.184 5.452 ( 0.124 0.216 -0.178) 0.306 6.228 ( 0.318 0.550 0.178) 0.660 6.229 ( 0.232 0.402 0.069) 0.469 6.254 ( 0.270 0.468 0.281) 0.609 6.259 ( 0.409 0.708 -0.065) 0.820 6.345 ( -0.937 -1.622 1.209) 2.230 6.370 ( -1.398 -2.421 -1.118) 3.011 6.895 ( -0.740 -1.281 0.554) 1.580 6.907 ( -1.027 -1.780 -0.565) 2.131 8.080 ( 0.400 0.693 0.832) 1.154 8.097 ( 0.147 0.254 -0.734) 0.790 8.198 ( 0.534 0.924 2.325) 2.559 8.263 ( 0.803 1.392 -3.638) 3.977 8.809 ( -0.652 -1.129 2.962) 3.236 8.863 ( -1.872 -3.242 -1.991) 4.240 9.146 ( -0.446 -0.772 0.027) 0.892 9.147 ( -0.472 -0.818 -0.065) 0.946 9.299 ( 0.354 0.612 0.955) 1.189 9.326 ( -0.099 -0.172 -1.170) 1.187 9.395 ( 0.038 0.066 5.718) 5.719 9.531 ( 0.021 0.037 -6.773) 6.773 10.034 ( 1.271 2.202 2.333) 3.450 10.065 ( 2.436 4.219 -0.756) 4.930 10.263 ( -0.141 -0.244 3.145) 3.158 10.333 ( -1.845 -3.196 -3.211) 4.892 10.748 ( -1.442 -2.497 -0.035) 2.884 10.751 ( -1.472 -2.550 -0.281) 2.958 ======================= Grid point 93 (20/20) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -2.279 3.948 2.727) 5.312 0.887 ( -1.279 2.214 -0.241) 2.568 0.889 ( -2.031 3.517 3.595) 5.424 0.947 ( -0.212 0.367 0.601) 0.736 0.981 ( 0.254 -0.440 -0.222) 0.555 0.988 ( 1.544 -2.674 -0.677) 3.161 1.003 ( 1.247 -2.159 -2.077) 3.245 1.035 ( -0.687 1.190 -7.034) 7.167 1.165 ( -1.584 2.743 2.079) 3.788 1.211 ( -2.260 3.914 -1.289) 4.699 1.214 ( -3.319 5.749 2.036) 6.943 1.240 ( -1.268 2.197 -1.373) 2.884 1.296 ( 0.699 -1.211 -0.279) 1.425 1.319 ( -0.065 0.112 -1.982) 1.987 1.387 ( 0.244 -0.422 5.104) 5.127 1.406 ( 2.701 -4.678 -0.265) 5.408 1.417 ( 3.384 -5.861 -0.185) 6.770 1.470 ( 0.194 -0.335 -2.374) 2.405 1.475 ( -0.268 0.465 1.912) 1.986 1.512 ( 1.158 -2.006 -1.482) 2.749 1.643 ( -0.367 0.635 1.207) 1.412 1.665 ( 0.172 -0.297 -0.332) 0.477 1.798 ( -0.688 1.192 1.466) 2.011 1.829 ( 0.311 -0.539 -0.932) 1.121 1.901 ( -0.344 0.597 2.520) 2.612 1.930 ( 0.918 -1.590 0.234) 1.851 2.022 ( -2.097 3.632 -0.972) 4.305 2.035 ( -1.413 2.447 -1.896) 3.403 2.325 ( 0.756 -1.310 0.292) 1.540 2.331 ( 0.682 -1.181 -0.305) 1.398 3.077 ( -0.243 0.420 -0.149) 0.507 3.080 ( -0.103 0.178 -0.467) 0.510 3.112 ( 0.144 -0.250 0.941) 0.985 3.120 ( -0.104 0.179 0.485) 0.528 3.120 ( -0.141 0.244 0.252) 0.378 3.136 ( 0.193 -0.334 -1.036) 1.105 4.178 ( -0.153 0.265 -0.241) 0.390 4.183 ( 0.119 -0.206 -0.700) 0.739 4.262 ( -0.086 0.149 0.976) 0.991 4.285 ( -0.280 0.485 -1.157) 1.286 4.371 ( 0.094 -0.162 1.889) 1.899 4.375 ( 0.270 -0.468 1.608) 1.697 4.397 ( 0.090 -0.156 0.798) 0.818 4.413 ( -0.007 0.011 -0.721) 0.722 4.512 ( -0.108 0.186 -1.649) 1.663 4.514 ( -0.085 0.147 -1.927) 1.935 4.893 ( 0.063 -0.110 1.013) 1.021 4.902 ( 0.387 -0.670 0.168) 0.792 5.056 ( -0.200 0.347 0.041) 0.402 5.057 ( -0.180 0.312 -0.024) 0.361 5.112 ( -0.470 0.815 0.010) 0.941 5.112 ( -0.500 0.865 -0.006) 0.999 5.186 ( 0.577 -1.000 0.255) 1.183 5.192 ( 0.488 -0.844 -0.278) 1.014 5.408 ( -0.078 0.136 0.787) 0.802 5.423 ( -0.212 0.367 -0.559) 0.701 5.451 ( -0.030 0.053 0.170) 0.181 5.455 ( 0.196 -0.339 -0.225) 0.451 6.233 ( -0.357 0.619 0.165) 0.734 6.234 ( -0.335 0.580 0.025) 0.670 6.261 ( 0.125 -0.216 0.529) 0.585 6.267 ( 0.334 -0.579 0.027) 0.669 6.329 ( 0.074 -0.129 0.331) 0.363 6.340 ( 0.491 -0.850 -0.676) 1.192 6.883 ( 0.213 -0.370 0.202) 0.472 6.888 ( 0.373 -0.646 -0.203) 0.773 8.087 ( -0.560 0.969 0.497) 1.225 8.099 ( -0.006 0.010 -0.667) 0.667 8.207 ( 0.192 -0.332 2.757) 2.784 8.277 ( 0.100 -0.173 -3.748) 3.753 8.802 ( -0.211 0.365 1.611) 1.665 8.828 ( 0.883 -1.530 -0.709) 1.903 9.138 ( 0.130 -0.226 -0.004) 0.261 9.139 ( 0.148 -0.256 -0.038) 0.298 9.306 ( -0.632 1.094 0.475) 1.350 9.324 ( 0.204 -0.353 -1.193) 1.261 9.395 ( 0.205 -0.356 6.026) 6.040 9.531 ( 0.186 -0.323 -6.674) 6.684 10.060 ( -1.784 3.090 3.810) 5.220 10.123 ( -3.114 5.393 -2.073) 6.564 10.256 ( 1.190 -2.061 1.285) 2.705 10.285 ( 2.586 -4.478 -1.384) 5.353 10.721 ( 0.442 -0.765 0.029) 0.884 10.725 ( 0.674 -1.167 -0.337) 1.389 =================== 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 3/16128 10.0 7.985 7.985 8.495 -0.000 -0.000 0.000 3/16128 20.0 2.055 2.055 1.963 0.000 -0.000 0.000 3/16128 30.0 1.175 1.175 1.058 0.000 -0.000 0.000 3/16128 40.0 0.830 0.830 0.730 0.000 -0.000 0.000 3/16128 50.0 0.645 0.645 0.562 0.000 -0.000 0.000 3/16128 60.0 0.530 0.530 0.460 0.000 -0.000 0.000 3/16128 70.0 0.452 0.452 0.393 0.000 -0.000 0.000 3/16128 80.0 0.397 0.397 0.346 0.000 -0.000 0.000 3/16128 90.0 0.354 0.354 0.311 0.000 -0.000 0.000 3/16128 100.0 0.322 0.322 0.284 0.000 -0.000 0.000 3/16128 110.0 0.295 0.295 0.263 0.000 -0.000 0.000 3/16128 120.0 0.273 0.273 0.246 0.000 -0.000 0.000 3/16128 130.0 0.255 0.255 0.231 0.000 -0.000 0.000 3/16128 140.0 0.239 0.239 0.218 0.000 -0.000 0.000 3/16128 150.0 0.225 0.225 0.207 0.000 -0.000 0.000 3/16128 160.0 0.213 0.213 0.197 0.000 -0.000 0.000 3/16128 170.0 0.202 0.202 0.189 0.000 -0.000 0.000 3/16128 180.0 0.192 0.192 0.181 0.000 -0.000 0.000 3/16128 190.0 0.183 0.183 0.174 0.000 -0.000 0.000 3/16128 200.0 0.175 0.175 0.167 0.000 -0.000 0.000 3/16128 210.0 0.168 0.168 0.161 0.000 -0.000 0.000 3/16128 220.0 0.161 0.161 0.155 0.000 -0.000 0.000 3/16128 230.0 0.155 0.155 0.150 0.000 -0.000 0.000 3/16128 240.0 0.149 0.149 0.145 0.000 -0.000 0.000 3/16128 250.0 0.144 0.144 0.140 0.000 -0.000 0.000 3/16128 260.0 0.139 0.139 0.136 0.000 -0.000 0.000 3/16128 270.0 0.135 0.135 0.132 0.000 -0.000 0.000 3/16128 280.0 0.130 0.130 0.128 0.000 -0.000 0.000 3/16128 290.0 0.126 0.126 0.124 0.000 -0.000 0.000 3/16128 300.0 0.122 0.122 0.121 0.000 -0.000 0.000 3/16128 310.0 0.119 0.119 0.118 0.000 -0.000 0.000 3/16128 320.0 0.115 0.115 0.115 0.000 -0.000 0.000 3/16128 330.0 0.112 0.112 0.112 0.000 -0.000 0.000 3/16128 340.0 0.109 0.109 0.109 0.000 -0.000 0.000 3/16128 350.0 0.106 0.106 0.106 0.000 -0.000 0.000 3/16128 360.0 0.104 0.104 0.104 0.000 -0.000 0.000 3/16128 370.0 0.101 0.101 0.101 0.000 -0.000 0.000 3/16128 380.0 0.099 0.099 0.099 0.000 -0.000 0.000 3/16128 390.0 0.096 0.096 0.097 0.000 -0.000 0.000 3/16128 400.0 0.094 0.094 0.095 0.000 -0.000 0.000 3/16128 410.0 0.092 0.092 0.093 0.000 -0.000 0.000 3/16128 420.0 0.090 0.090 0.091 0.000 -0.000 0.000 3/16128 430.0 0.088 0.088 0.089 0.000 -0.000 0.000 3/16128 440.0 0.086 0.086 0.087 0.000 -0.000 0.000 3/16128 450.0 0.084 0.084 0.085 0.000 -0.000 0.000 3/16128 460.0 0.083 0.083 0.084 0.000 -0.000 0.000 3/16128 470.0 0.081 0.081 0.082 0.000 -0.000 0.000 3/16128 480.0 0.079 0.079 0.081 0.000 -0.000 0.000 3/16128 490.0 0.078 0.078 0.079 0.000 -0.000 0.000 3/16128 500.0 0.077 0.077 0.078 0.000 -0.000 0.000 3/16128 510.0 0.075 0.075 0.076 0.000 -0.000 0.000 3/16128 520.0 0.074 0.074 0.075 0.000 -0.000 0.000 3/16128 530.0 0.072 0.072 0.074 0.000 -0.000 0.000 3/16128 540.0 0.071 0.071 0.073 0.000 -0.000 0.000 3/16128 550.0 0.070 0.070 0.071 0.000 -0.000 0.000 3/16128 560.0 0.069 0.069 0.070 -0.000 -0.000 0.000 3/16128 570.0 0.068 0.068 0.069 -0.000 -0.000 0.000 3/16128 580.0 0.067 0.067 0.068 -0.000 -0.000 0.000 3/16128 590.0 0.065 0.065 0.067 -0.000 -0.000 0.000 3/16128 600.0 0.064 0.064 0.066 -0.000 -0.000 0.000 3/16128 610.0 0.063 0.063 0.065 -0.000 -0.000 0.000 3/16128 620.0 0.062 0.062 0.064 -0.000 -0.000 0.000 3/16128 630.0 0.062 0.062 0.063 -0.000 -0.000 0.000 3/16128 640.0 0.061 0.061 0.062 -0.000 -0.000 0.000 3/16128 650.0 0.060 0.060 0.061 -0.000 -0.000 0.000 3/16128 660.0 0.059 0.059 0.060 -0.000 -0.000 0.000 3/16128 670.0 0.058 0.058 0.060 -0.000 -0.000 0.000 3/16128 680.0 0.057 0.057 0.059 -0.000 -0.000 0.000 3/16128 690.0 0.056 0.056 0.058 -0.000 -0.000 0.000 3/16128 700.0 0.056 0.056 0.057 -0.000 -0.000 0.000 3/16128 710.0 0.055 0.055 0.057 -0.000 -0.000 0.000 3/16128 720.0 0.054 0.054 0.056 -0.000 -0.000 0.000 3/16128 730.0 0.053 0.053 0.055 -0.000 -0.000 0.000 3/16128 740.0 0.053 0.053 0.054 -0.000 -0.000 0.000 3/16128 750.0 0.052 0.052 0.054 -0.000 -0.000 0.000 3/16128 760.0 0.051 0.051 0.053 -0.000 -0.000 0.000 3/16128 770.0 0.051 0.051 0.052 -0.000 -0.000 0.000 3/16128 780.0 0.050 0.050 0.052 -0.000 -0.000 0.000 3/16128 790.0 0.050 0.050 0.051 -0.000 -0.000 0.000 3/16128 800.0 0.049 0.049 0.051 -0.000 -0.000 0.000 3/16128 810.0 0.048 0.048 0.050 -0.000 -0.000 0.000 3/16128 820.0 0.048 0.048 0.049 -0.000 -0.000 0.000 3/16128 830.0 0.047 0.047 0.049 -0.000 -0.000 0.000 3/16128 840.0 0.047 0.047 0.048 -0.000 -0.000 0.000 3/16128 850.0 0.046 0.046 0.048 -0.000 -0.000 0.000 3/16128 860.0 0.046 0.046 0.047 -0.000 -0.000 0.000 3/16128 870.0 0.045 0.045 0.047 -0.000 -0.000 0.000 3/16128 880.0 0.045 0.045 0.046 -0.000 -0.000 0.000 3/16128 890.0 0.044 0.044 0.046 -0.000 -0.000 0.000 3/16128 900.0 0.044 0.044 0.045 -0.000 -0.000 0.000 3/16128 910.0 0.043 0.043 0.045 -0.000 -0.000 0.000 3/16128 920.0 0.043 0.043 0.044 -0.000 -0.000 0.000 3/16128 930.0 0.042 0.042 0.044 -0.000 -0.000 0.000 3/16128 940.0 0.042 0.042 0.043 -0.000 -0.000 0.000 3/16128 950.0 0.042 0.042 0.043 -0.000 -0.000 0.000 3/16128 960.0 0.041 0.041 0.043 -0.000 -0.000 0.000 3/16128 970.0 0.041 0.041 0.042 -0.000 -0.000 0.000 3/16128 980.0 0.040 0.040 0.042 -0.000 -0.000 0.000 3/16128 990.0 0.040 0.040 0.041 -0.000 -0.000 0.000 3/16128 1000.0 0.040 0.040 0.041 -0.000 -0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:23:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|