----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:15:49]------------------------- 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 7.738616753132838 0.000000000000000 0.000000000000000 b -3.869308376566419 6.701838698364887 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595265980000001 Atomic positions (fractional): *1 Br 0.82215759116653 0.64431518233306 0.09835880638444 79.904 2 Br 0.17784240883347 0.82215759116653 0.59835880638444 79.904 3 Br 0.64431518233306 0.82215759116653 0.59835880638444 79.904 4 Br 0.35568481766694 0.17784240883347 0.09835880638444 79.904 5 Br 0.82215759116653 0.17784240883347 0.09835880638444 79.904 6 Br 0.17784240883347 0.35568481766694 0.90164119361556 79.904 7 Br 0.17784240883347 0.82215759116653 0.90164119361556 79.904 8 Br 0.17784240883347 0.35568481766694 0.59835880638444 79.904 9 Br 0.64431518233306 0.82215759116653 0.90164119361556 79.904 10 Br 0.35568481766694 0.17784240883347 0.40164119361556 79.904 11 Br 0.82215759116653 0.64431518233306 0.40164119361556 79.904 12 Br 0.82215759116653 0.17784240883347 0.40164119361556 79.904 *13 Br 0.49259693544190 0.98519387088380 0.25000000000000 79.904 14 Br 0.50740306455810 0.49259693544190 0.75000000000000 79.904 15 Br 0.98519387088380 0.49259693544190 0.75000000000000 79.904 16 Br 0.01480612911620 0.50740306455810 0.25000000000000 79.904 17 Br 0.49259693544190 0.50740306455810 0.25000000000000 79.904 18 Br 0.50740306455810 0.01480612911620 0.75000000000000 79.904 *19 Mo 0.33333333333333 0.66666666666667 0.68290966075252 95.960 20 Mo 0.66666666666667 0.33333333333333 0.18290966075252 95.960 21 Mo 0.66666666666667 0.33333333333333 0.31709033924748 95.960 22 Mo 0.33333333333333 0.66666666666667 0.81709033924748 95.960 *23 Cs 0.66666666666667 0.33333333333333 0.92775538448244 132.905 24 Cs 0.33333333333333 0.66666666666667 0.42775538448244 132.905 25 Cs 0.66666666666667 0.33333333333333 0.57224461551756 132.905 26 Cs 0.33333333333333 0.66666666666667 0.07224461551756 132.905 *27 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 28 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.738616753132838 0.000000000000000 0.000000000000000 b -3.869308376566419 6.701838698364887 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595265980000001 Atomic positions (fractional): *1 Br 0.82215759116653 0.64431518233306 0.09835880638444 79.904 > 1 2 Br 0.17784240883347 0.82215759116653 0.59835880638444 79.904 > 2 3 Br 0.64431518233306 0.82215759116653 0.59835880638444 79.904 > 3 4 Br 0.35568481766694 0.17784240883347 0.09835880638444 79.904 > 4 5 Br 0.82215759116653 0.17784240883347 0.09835880638444 79.904 > 5 6 Br 0.17784240883347 0.35568481766694 0.90164119361556 79.904 > 6 7 Br 0.17784240883347 0.82215759116653 0.90164119361556 79.904 > 7 8 Br 0.17784240883347 0.35568481766694 0.59835880638444 79.904 > 8 9 Br 0.64431518233306 0.82215759116653 0.90164119361556 79.904 > 9 10 Br 0.35568481766694 0.17784240883347 0.40164119361556 79.904 > 10 11 Br 0.82215759116653 0.64431518233306 0.40164119361556 79.904 > 11 12 Br 0.82215759116653 0.17784240883347 0.40164119361556 79.904 > 12 *13 Br 0.49259693544190 0.98519387088380 0.25000000000000 79.904 > 13 14 Br 0.50740306455810 0.49259693544190 0.75000000000000 79.904 > 14 15 Br 0.98519387088380 0.49259693544190 0.75000000000000 79.904 > 15 16 Br 0.01480612911620 0.50740306455810 0.25000000000000 79.904 > 16 17 Br 0.49259693544190 0.50740306455810 0.25000000000000 79.904 > 17 18 Br 0.50740306455810 0.01480612911620 0.75000000000000 79.904 > 18 *19 Mo 0.33333333333333 0.66666666666667 0.68290966075252 95.960 > 19 20 Mo 0.66666666666667 0.33333333333333 0.18290966075252 95.960 > 20 21 Mo 0.66666666666667 0.33333333333333 0.31709033924748 95.960 > 21 22 Mo 0.33333333333333 0.66666666666667 0.81709033924748 95.960 > 22 *23 Cs 0.66666666666667 0.33333333333333 0.92775538448244 132.905 > 23 24 Cs 0.33333333333333 0.66666666666667 0.42775538448244 132.905 > 24 25 Cs 0.66666666666667 0.33333333333333 0.57224461551756 132.905 > 25 26 Cs 0.33333333333333 0.66666666666667 0.07224461551756 132.905 > 26 *27 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 27 28 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.477233506265677 0.000000000000000 0.000000000000000 b -7.738616753132838 13.403677396729774 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595265980000001 Atomic positions (fractional): *1 Br 0.41107879558326 0.32215759116653 0.09835880638444 79.904 > 1 2 Br 0.91107879558326 0.32215759116653 0.09835880638444 79.904 > 1 3 Br 0.41107879558326 0.82215759116653 0.09835880638444 79.904 > 1 4 Br 0.91107879558326 0.82215759116653 0.09835880638444 79.904 > 1 5 Br 0.08892120441673 0.41107879558326 0.59835880638444 79.904 > 2 6 Br 0.58892120441674 0.41107879558326 0.59835880638444 79.904 > 2 7 Br 0.08892120441673 0.91107879558326 0.59835880638444 79.904 > 2 8 Br 0.58892120441674 0.91107879558326 0.59835880638444 79.904 > 2 9 Br 0.32215759116653 0.41107879558326 0.59835880638444 79.904 > 3 10 Br 0.82215759116653 0.41107879558326 0.59835880638444 79.904 > 3 11 Br 0.32215759116653 0.91107879558326 0.59835880638444 79.904 > 3 12 Br 0.82215759116653 0.91107879558326 0.59835880638444 79.904 > 3 13 Br 0.17784240883347 0.08892120441673 0.09835880638444 79.904 > 4 14 Br 0.67784240883347 0.08892120441673 0.09835880638444 79.904 > 4 15 Br 0.17784240883347 0.58892120441674 0.09835880638444 79.904 > 4 16 Br 0.67784240883347 0.58892120441674 0.09835880638444 79.904 > 4 17 Br 0.41107879558326 0.08892120441673 0.09835880638444 79.904 > 5 18 Br 0.91107879558326 0.08892120441673 0.09835880638444 79.904 > 5 19 Br 0.41107879558326 0.58892120441674 0.09835880638444 79.904 > 5 20 Br 0.91107879558326 0.58892120441674 0.09835880638444 79.904 > 5 21 Br 0.08892120441673 0.17784240883347 0.90164119361556 79.904 > 6 22 Br 0.58892120441674 0.17784240883347 0.90164119361556 79.904 > 6 23 Br 0.08892120441673 0.67784240883347 0.90164119361556 79.904 > 6 24 Br 0.58892120441674 0.67784240883347 0.90164119361556 79.904 > 6 25 Br 0.08892120441673 0.41107879558326 0.90164119361556 79.904 > 7 26 Br 0.58892120441674 0.41107879558326 0.90164119361556 79.904 > 7 27 Br 0.08892120441673 0.91107879558326 0.90164119361556 79.904 > 7 28 Br 0.58892120441674 0.91107879558326 0.90164119361556 79.904 > 7 29 Br 0.08892120441673 0.17784240883347 0.59835880638444 79.904 > 8 30 Br 0.58892120441674 0.17784240883347 0.59835880638444 79.904 > 8 31 Br 0.08892120441673 0.67784240883347 0.59835880638444 79.904 > 8 32 Br 0.58892120441674 0.67784240883347 0.59835880638444 79.904 > 8 33 Br 0.32215759116653 0.41107879558326 0.90164119361556 79.904 > 9 34 Br 0.82215759116653 0.41107879558326 0.90164119361556 79.904 > 9 35 Br 0.32215759116653 0.91107879558326 0.90164119361556 79.904 > 9 36 Br 0.82215759116653 0.91107879558326 0.90164119361556 79.904 > 9 37 Br 0.17784240883347 0.08892120441673 0.40164119361556 79.904 > 10 38 Br 0.67784240883347 0.08892120441673 0.40164119361556 79.904 > 10 39 Br 0.17784240883347 0.58892120441674 0.40164119361556 79.904 > 10 40 Br 0.67784240883347 0.58892120441674 0.40164119361556 79.904 > 10 41 Br 0.41107879558326 0.32215759116653 0.40164119361556 79.904 > 11 42 Br 0.91107879558326 0.32215759116653 0.40164119361556 79.904 > 11 43 Br 0.41107879558326 0.82215759116653 0.40164119361556 79.904 > 11 44 Br 0.91107879558326 0.82215759116653 0.40164119361556 79.904 > 11 45 Br 0.41107879558326 0.08892120441673 0.40164119361556 79.904 > 12 46 Br 0.91107879558326 0.08892120441673 0.40164119361556 79.904 > 12 47 Br 0.41107879558326 0.58892120441674 0.40164119361556 79.904 > 12 48 Br 0.91107879558326 0.58892120441674 0.40164119361556 79.904 > 12 *49 Br 0.24629846772095 0.49259693544190 0.25000000000000 79.904 > 13 50 Br 0.74629846772095 0.49259693544190 0.25000000000000 79.904 > 13 51 Br 0.24629846772095 0.99259693544190 0.25000000000000 79.904 > 13 52 Br 0.74629846772095 0.99259693544190 0.25000000000000 79.904 > 13 53 Br 0.25370153227905 0.24629846772095 0.75000000000000 79.904 > 14 54 Br 0.75370153227905 0.24629846772095 0.75000000000000 79.904 > 14 55 Br 0.25370153227905 0.74629846772095 0.75000000000000 79.904 > 14 56 Br 0.75370153227905 0.74629846772095 0.75000000000000 79.904 > 14 57 Br 0.49259693544190 0.24629846772095 0.75000000000000 79.904 > 15 58 Br 0.99259693544190 0.24629846772095 0.75000000000000 79.904 > 15 59 Br 0.49259693544190 0.74629846772095 0.75000000000000 79.904 > 15 60 Br 0.99259693544190 0.74629846772095 0.75000000000000 79.904 > 15 61 Br 0.00740306455810 0.25370153227905 0.25000000000000 79.904 > 16 62 Br 0.50740306455810 0.25370153227905 0.25000000000000 79.904 > 16 63 Br 0.00740306455810 0.75370153227905 0.25000000000000 79.904 > 16 64 Br 0.50740306455810 0.75370153227905 0.25000000000000 79.904 > 16 65 Br 0.24629846772095 0.25370153227905 0.25000000000000 79.904 > 17 66 Br 0.74629846772095 0.25370153227905 0.25000000000000 79.904 > 17 67 Br 0.24629846772095 0.75370153227905 0.25000000000000 79.904 > 17 68 Br 0.74629846772095 0.75370153227905 0.25000000000000 79.904 > 17 69 Br 0.25370153227905 0.00740306455810 0.75000000000000 79.904 > 18 70 Br 0.75370153227905 0.00740306455810 0.75000000000000 79.904 > 18 71 Br 0.25370153227905 0.50740306455810 0.75000000000000 79.904 > 18 72 Br 0.75370153227905 0.50740306455810 0.75000000000000 79.904 > 18 *73 Mo 0.16666666666667 0.33333333333333 0.68290966075252 95.960 > 19 74 Mo 0.66666666666667 0.33333333333333 0.68290966075252 95.960 > 19 75 Mo 0.16666666666667 0.83333333333333 0.68290966075252 95.960 > 19 76 Mo 0.66666666666667 0.83333333333333 0.68290966075252 95.960 > 19 77 Mo 0.33333333333333 0.16666666666667 0.18290966075252 95.960 > 20 78 Mo 0.83333333333333 0.16666666666667 0.18290966075252 95.960 > 20 79 Mo 0.33333333333333 0.66666666666667 0.18290966075252 95.960 > 20 80 Mo 0.83333333333333 0.66666666666667 0.18290966075252 95.960 > 20 81 Mo 0.33333333333333 0.16666666666667 0.31709033924748 95.960 > 21 82 Mo 0.83333333333333 0.16666666666667 0.31709033924748 95.960 > 21 83 Mo 0.33333333333333 0.66666666666667 0.31709033924748 95.960 > 21 84 Mo 0.83333333333333 0.66666666666667 0.31709033924748 95.960 > 21 85 Mo 0.16666666666667 0.33333333333333 0.81709033924748 95.960 > 22 86 Mo 0.66666666666667 0.33333333333333 0.81709033924748 95.960 > 22 87 Mo 0.16666666666667 0.83333333333333 0.81709033924748 95.960 > 22 88 Mo 0.66666666666667 0.83333333333333 0.81709033924748 95.960 > 22 *89 Cs 0.33333333333333 0.16666666666667 0.92775538448244 132.905 > 23 90 Cs 0.83333333333333 0.16666666666667 0.92775538448244 132.905 > 23 91 Cs 0.33333333333333 0.66666666666667 0.92775538448244 132.905 > 23 92 Cs 0.83333333333333 0.66666666666667 0.92775538448244 132.905 > 23 93 Cs 0.16666666666667 0.33333333333333 0.42775538448244 132.905 > 24 94 Cs 0.66666666666667 0.33333333333333 0.42775538448244 132.905 > 24 95 Cs 0.16666666666667 0.83333333333333 0.42775538448244 132.905 > 24 96 Cs 0.66666666666667 0.83333333333333 0.42775538448244 132.905 > 24 97 Cs 0.33333333333333 0.16666666666667 0.57224461551756 132.905 > 25 98 Cs 0.83333333333333 0.16666666666667 0.57224461551756 132.905 > 25 99 Cs 0.33333333333333 0.66666666666667 0.57224461551756 132.905 > 25 100 Cs 0.83333333333333 0.66666666666667 0.57224461551756 132.905 > 25 101 Cs 0.16666666666667 0.33333333333333 0.07224461551756 132.905 > 26 102 Cs 0.66666666666667 0.33333333333333 0.07224461551756 132.905 > 26 103 Cs 0.16666666666667 0.83333333333333 0.07224461551756 132.905 > 26 104 Cs 0.66666666666667 0.83333333333333 0.07224461551756 132.905 > 26 *105 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 27 106 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 27 107 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 27 108 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 27 109 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 28 110 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 28 111 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 28 112 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8135408 -0.0000000 0.0000000 0.0000000 3.8135408 0.0000000 0.0000000 0.0000000 4.5723720 -------------------------- Born effective charges -------------------------- 1 Br -0.5561883 0.0000000 0.0000000 -0.0000000 -1.2187320 0.5387045 0.0000000 0.6622646 -1.2006727 2 Br -1.0530961 0.2868899 -0.4665318 0.2868899 -0.7218242 0.2693522 -0.5735380 0.3311323 -1.2006727 3 Br -1.0530961 -0.2868899 0.4665318 -0.2868899 -0.7218242 0.2693522 0.5735380 0.3311323 -1.2006727 4 Br -1.0530961 -0.2868899 -0.4665318 -0.2868899 -0.7218242 -0.2693522 -0.5735380 -0.3311323 -1.2006727 5 Br -1.0530961 0.2868899 0.4665318 0.2868899 -0.7218242 -0.2693522 0.5735380 -0.3311323 -1.2006727 6 Br -0.5561883 0.0000000 0.0000000 -0.0000000 -1.2187320 0.5387045 0.0000000 0.6622646 -1.2006727 7 Br -1.0530961 0.2868899 0.4665318 0.2868899 -0.7218242 -0.2693522 0.5735380 -0.3311323 -1.2006727 8 Br -0.5561883 0.0000000 -0.0000000 -0.0000000 -1.2187320 -0.5387045 -0.0000000 -0.6622646 -1.2006727 9 Br -1.0530961 -0.2868899 -0.4665318 -0.2868899 -0.7218242 -0.2693522 -0.5735380 -0.3311323 -1.2006727 10 Br -1.0530961 -0.2868899 0.4665318 -0.2868899 -0.7218242 0.2693522 0.5735380 0.3311323 -1.2006727 11 Br -0.5561883 0.0000000 -0.0000000 -0.0000000 -1.2187320 -0.5387045 -0.0000000 -0.6622646 -1.2006727 12 Br -1.0530961 0.2868899 -0.4665318 0.2868899 -0.7218242 0.2693522 -0.5735380 0.3311323 -1.2006727 13 Br -0.2663436 0.0000000 0.0000000 -0.0000000 -1.3723848 -0.0000000 0.0000000 -0.0000000 -0.7176827 14 Br -1.0958745 0.4789299 0.0000000 0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 15 Br -1.0958745 -0.4789299 0.0000000 -0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 16 Br -1.0958745 -0.4789299 0.0000000 -0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 17 Br -1.0958745 0.4789299 0.0000000 0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 18 Br -0.2663436 0.0000000 0.0000000 -0.0000000 -1.3723848 -0.0000000 0.0000000 -0.0000000 -0.7176827 19 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 20 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 21 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 22 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 23 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 24 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 25 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 26 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 27 Cs 1.4936930 -0.0000000 0.0000000 0.0000000 1.4936930 -0.0000000 0.0000000 -0.0000000 0.7005550 28 Cs 1.4936930 -0.0000000 0.0000000 0.0000000 1.4936930 -0.0000000 0.0000000 -0.0000000 0.7005550 ---------------------------------------------------------------------------- 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: 456 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): 0.008 Solver_block: 100 / 160 - Time: 0.593 Solver_block: 160 / 160 - Time: 0.389 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.998 --------------------------------- 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: 456 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:15:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:58]------------------------- 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 7.738616753132838 0.000000000000000 0.000000000000000 b -3.869308376566419 6.701838698364887 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595265980000001 Atomic positions (fractional): 1 Br 0.82215759116653 0.64431518233306 0.09835880638444 79.904 2 Br 0.17784240883347 0.82215759116653 0.59835880638444 79.904 3 Br 0.64431518233306 0.82215759116653 0.59835880638444 79.904 4 Br 0.35568481766694 0.17784240883347 0.09835880638444 79.904 5 Br 0.82215759116653 0.17784240883347 0.09835880638444 79.904 6 Br 0.17784240883347 0.35568481766694 0.90164119361556 79.904 7 Br 0.17784240883347 0.82215759116653 0.90164119361556 79.904 8 Br 0.17784240883347 0.35568481766694 0.59835880638444 79.904 9 Br 0.64431518233306 0.82215759116653 0.90164119361556 79.904 10 Br 0.35568481766694 0.17784240883347 0.40164119361556 79.904 11 Br 0.82215759116653 0.64431518233306 0.40164119361556 79.904 12 Br 0.82215759116653 0.17784240883347 0.40164119361556 79.904 13 Br 0.49259693544190 0.98519387088380 0.25000000000000 79.904 14 Br 0.50740306455810 0.49259693544190 0.75000000000000 79.904 15 Br 0.98519387088380 0.49259693544190 0.75000000000000 79.904 16 Br 0.01480612911620 0.50740306455810 0.25000000000000 79.904 17 Br 0.49259693544190 0.50740306455810 0.25000000000000 79.904 18 Br 0.50740306455810 0.01480612911620 0.75000000000000 79.904 19 Mo 0.33333333333333 0.66666666666667 0.68290966075252 95.960 20 Mo 0.66666666666667 0.33333333333333 0.18290966075252 95.960 21 Mo 0.66666666666667 0.33333333333333 0.31709033924748 95.960 22 Mo 0.33333333333333 0.66666666666667 0.81709033924748 95.960 23 Cs 0.66666666666667 0.33333333333333 0.92775538448244 132.905 24 Cs 0.33333333333333 0.66666666666667 0.42775538448244 132.905 25 Cs 0.66666666666667 0.33333333333333 0.57224461551756 132.905 26 Cs 0.33333333333333 0.66666666666667 0.07224461551756 132.905 27 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 28 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.477233506265677 0.000000000000000 0.000000000000000 b -7.738616753132838 13.403677396729774 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595265980000001 Atomic positions (fractional): 1 Br 0.41107879558326 0.32215759116653 0.09835880638444 79.904 > 1 2 Br 0.91107879558326 0.32215759116653 0.09835880638444 79.904 > 1 3 Br 0.41107879558326 0.82215759116653 0.09835880638444 79.904 > 1 4 Br 0.91107879558326 0.82215759116653 0.09835880638444 79.904 > 1 5 Br 0.08892120441673 0.41107879558326 0.59835880638444 79.904 > 5 6 Br 0.58892120441674 0.41107879558326 0.59835880638444 79.904 > 5 7 Br 0.08892120441673 0.91107879558326 0.59835880638444 79.904 > 5 8 Br 0.58892120441674 0.91107879558326 0.59835880638444 79.904 > 5 9 Br 0.32215759116653 0.41107879558326 0.59835880638444 79.904 > 9 10 Br 0.82215759116653 0.41107879558326 0.59835880638444 79.904 > 9 11 Br 0.32215759116653 0.91107879558326 0.59835880638444 79.904 > 9 12 Br 0.82215759116653 0.91107879558326 0.59835880638444 79.904 > 9 13 Br 0.17784240883347 0.08892120441673 0.09835880638444 79.904 > 13 14 Br 0.67784240883347 0.08892120441673 0.09835880638444 79.904 > 13 15 Br 0.17784240883347 0.58892120441674 0.09835880638444 79.904 > 13 16 Br 0.67784240883347 0.58892120441674 0.09835880638444 79.904 > 13 17 Br 0.41107879558326 0.08892120441673 0.09835880638444 79.904 > 17 18 Br 0.91107879558326 0.08892120441673 0.09835880638444 79.904 > 17 19 Br 0.41107879558326 0.58892120441674 0.09835880638444 79.904 > 17 20 Br 0.91107879558326 0.58892120441674 0.09835880638444 79.904 > 17 21 Br 0.08892120441673 0.17784240883347 0.90164119361556 79.904 > 21 22 Br 0.58892120441674 0.17784240883347 0.90164119361556 79.904 > 21 23 Br 0.08892120441673 0.67784240883347 0.90164119361556 79.904 > 21 24 Br 0.58892120441674 0.67784240883347 0.90164119361556 79.904 > 21 25 Br 0.08892120441673 0.41107879558326 0.90164119361556 79.904 > 25 26 Br 0.58892120441674 0.41107879558326 0.90164119361556 79.904 > 25 27 Br 0.08892120441673 0.91107879558326 0.90164119361556 79.904 > 25 28 Br 0.58892120441674 0.91107879558326 0.90164119361556 79.904 > 25 29 Br 0.08892120441673 0.17784240883347 0.59835880638444 79.904 > 29 30 Br 0.58892120441674 0.17784240883347 0.59835880638444 79.904 > 29 31 Br 0.08892120441673 0.67784240883347 0.59835880638444 79.904 > 29 32 Br 0.58892120441674 0.67784240883347 0.59835880638444 79.904 > 29 33 Br 0.32215759116653 0.41107879558326 0.90164119361556 79.904 > 33 34 Br 0.82215759116653 0.41107879558326 0.90164119361556 79.904 > 33 35 Br 0.32215759116653 0.91107879558326 0.90164119361556 79.904 > 33 36 Br 0.82215759116653 0.91107879558326 0.90164119361556 79.904 > 33 37 Br 0.17784240883347 0.08892120441673 0.40164119361556 79.904 > 37 38 Br 0.67784240883347 0.08892120441673 0.40164119361556 79.904 > 37 39 Br 0.17784240883347 0.58892120441674 0.40164119361556 79.904 > 37 40 Br 0.67784240883347 0.58892120441674 0.40164119361556 79.904 > 37 41 Br 0.41107879558326 0.32215759116653 0.40164119361556 79.904 > 41 42 Br 0.91107879558326 0.32215759116653 0.40164119361556 79.904 > 41 43 Br 0.41107879558326 0.82215759116653 0.40164119361556 79.904 > 41 44 Br 0.91107879558326 0.82215759116653 0.40164119361556 79.904 > 41 45 Br 0.41107879558326 0.08892120441673 0.40164119361556 79.904 > 45 46 Br 0.91107879558326 0.08892120441673 0.40164119361556 79.904 > 45 47 Br 0.41107879558326 0.58892120441674 0.40164119361556 79.904 > 45 48 Br 0.91107879558326 0.58892120441674 0.40164119361556 79.904 > 45 49 Br 0.24629846772095 0.49259693544190 0.25000000000000 79.904 > 49 50 Br 0.74629846772095 0.49259693544190 0.25000000000000 79.904 > 49 51 Br 0.24629846772095 0.99259693544190 0.25000000000000 79.904 > 49 52 Br 0.74629846772095 0.99259693544190 0.25000000000000 79.904 > 49 53 Br 0.25370153227905 0.24629846772095 0.75000000000000 79.904 > 53 54 Br 0.75370153227905 0.24629846772095 0.75000000000000 79.904 > 53 55 Br 0.25370153227905 0.74629846772095 0.75000000000000 79.904 > 53 56 Br 0.75370153227905 0.74629846772095 0.75000000000000 79.904 > 53 57 Br 0.49259693544190 0.24629846772095 0.75000000000000 79.904 > 57 58 Br 0.99259693544190 0.24629846772095 0.75000000000000 79.904 > 57 59 Br 0.49259693544190 0.74629846772095 0.75000000000000 79.904 > 57 60 Br 0.99259693544190 0.74629846772095 0.75000000000000 79.904 > 57 61 Br 0.00740306455810 0.25370153227905 0.25000000000000 79.904 > 61 62 Br 0.50740306455810 0.25370153227905 0.25000000000000 79.904 > 61 63 Br 0.00740306455810 0.75370153227905 0.25000000000000 79.904 > 61 64 Br 0.50740306455810 0.75370153227905 0.25000000000000 79.904 > 61 65 Br 0.24629846772095 0.25370153227905 0.25000000000000 79.904 > 65 66 Br 0.74629846772095 0.25370153227905 0.25000000000000 79.904 > 65 67 Br 0.24629846772095 0.75370153227905 0.25000000000000 79.904 > 65 68 Br 0.74629846772095 0.75370153227905 0.25000000000000 79.904 > 65 69 Br 0.25370153227905 0.00740306455810 0.75000000000000 79.904 > 69 70 Br 0.75370153227905 0.00740306455810 0.75000000000000 79.904 > 69 71 Br 0.25370153227905 0.50740306455810 0.75000000000000 79.904 > 69 72 Br 0.75370153227905 0.50740306455810 0.75000000000000 79.904 > 69 73 Mo 0.16666666666667 0.33333333333333 0.68290966075252 95.960 > 73 74 Mo 0.66666666666667 0.33333333333333 0.68290966075252 95.960 > 73 75 Mo 0.16666666666667 0.83333333333333 0.68290966075252 95.960 > 73 76 Mo 0.66666666666667 0.83333333333333 0.68290966075252 95.960 > 73 77 Mo 0.33333333333333 0.16666666666667 0.18290966075252 95.960 > 77 78 Mo 0.83333333333333 0.16666666666667 0.18290966075252 95.960 > 77 79 Mo 0.33333333333333 0.66666666666667 0.18290966075252 95.960 > 77 80 Mo 0.83333333333333 0.66666666666667 0.18290966075252 95.960 > 77 81 Mo 0.33333333333333 0.16666666666667 0.31709033924748 95.960 > 81 82 Mo 0.83333333333333 0.16666666666667 0.31709033924748 95.960 > 81 83 Mo 0.33333333333333 0.66666666666667 0.31709033924748 95.960 > 81 84 Mo 0.83333333333333 0.66666666666667 0.31709033924748 95.960 > 81 85 Mo 0.16666666666667 0.33333333333333 0.81709033924748 95.960 > 85 86 Mo 0.66666666666667 0.33333333333333 0.81709033924748 95.960 > 85 87 Mo 0.16666666666667 0.83333333333333 0.81709033924748 95.960 > 85 88 Mo 0.66666666666667 0.83333333333333 0.81709033924748 95.960 > 85 89 Cs 0.33333333333333 0.16666666666667 0.92775538448244 132.905 > 89 90 Cs 0.83333333333333 0.16666666666667 0.92775538448244 132.905 > 89 91 Cs 0.33333333333333 0.66666666666667 0.92775538448244 132.905 > 89 92 Cs 0.83333333333333 0.66666666666667 0.92775538448244 132.905 > 89 93 Cs 0.16666666666667 0.33333333333333 0.42775538448244 132.905 > 93 94 Cs 0.66666666666667 0.33333333333333 0.42775538448244 132.905 > 93 95 Cs 0.16666666666667 0.83333333333333 0.42775538448244 132.905 > 93 96 Cs 0.66666666666667 0.83333333333333 0.42775538448244 132.905 > 93 97 Cs 0.33333333333333 0.16666666666667 0.57224461551756 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.57224461551756 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.57224461551756 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.57224461551756 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.07224461551756 132.905 > 101 102 Cs 0.66666666666667 0.33333333333333 0.07224461551756 132.905 > 101 103 Cs 0.16666666666667 0.83333333333333 0.07224461551756 132.905 > 101 104 Cs 0.66666666666667 0.83333333333333 0.07224461551756 132.905 > 101 105 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 105 106 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 105 107 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 105 108 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 105 109 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 109 110 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 109 111 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 109 112 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8135408 -0.0000000 0.0000000 0.0000000 3.8135408 0.0000000 0.0000000 0.0000000 4.5723720 -------------------------- Born effective charges -------------------------- 1 Br -0.5561883 0.0000000 0.0000000 -0.0000000 -1.2187320 0.5387045 0.0000000 0.6622646 -1.2006727 2 Br -1.0530961 0.2868899 -0.4665318 0.2868899 -0.7218242 0.2693522 -0.5735380 0.3311323 -1.2006727 3 Br -1.0530961 -0.2868899 0.4665318 -0.2868899 -0.7218242 0.2693522 0.5735380 0.3311323 -1.2006727 4 Br -1.0530961 -0.2868899 -0.4665318 -0.2868899 -0.7218242 -0.2693522 -0.5735380 -0.3311323 -1.2006727 5 Br -1.0530961 0.2868899 0.4665318 0.2868899 -0.7218242 -0.2693522 0.5735380 -0.3311323 -1.2006727 6 Br -0.5561883 0.0000000 0.0000000 -0.0000000 -1.2187320 0.5387045 0.0000000 0.6622646 -1.2006727 7 Br -1.0530961 0.2868899 0.4665318 0.2868899 -0.7218242 -0.2693522 0.5735380 -0.3311323 -1.2006727 8 Br -0.5561883 0.0000000 -0.0000000 -0.0000000 -1.2187320 -0.5387045 -0.0000000 -0.6622646 -1.2006727 9 Br -1.0530961 -0.2868899 -0.4665318 -0.2868899 -0.7218242 -0.2693522 -0.5735380 -0.3311323 -1.2006727 10 Br -1.0530961 -0.2868899 0.4665318 -0.2868899 -0.7218242 0.2693522 0.5735380 0.3311323 -1.2006727 11 Br -0.5561883 0.0000000 -0.0000000 -0.0000000 -1.2187320 -0.5387045 -0.0000000 -0.6622646 -1.2006727 12 Br -1.0530961 0.2868899 -0.4665318 0.2868899 -0.7218242 0.2693522 -0.5735380 0.3311323 -1.2006727 13 Br -0.2663436 0.0000000 0.0000000 -0.0000000 -1.3723848 -0.0000000 0.0000000 -0.0000000 -0.7176827 14 Br -1.0958745 0.4789299 0.0000000 0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 15 Br -1.0958745 -0.4789299 0.0000000 -0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 16 Br -1.0958745 -0.4789299 0.0000000 -0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 17 Br -1.0958745 0.4789299 0.0000000 0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 18 Br -0.2663436 0.0000000 0.0000000 -0.0000000 -1.3723848 -0.0000000 0.0000000 -0.0000000 -0.7176827 19 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 20 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 21 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 22 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 23 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 24 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 25 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 26 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 27 Cs 1.4936930 -0.0000000 0.0000000 0.0000000 1.4936930 -0.0000000 0.0000000 -0.0000000 0.7005550 28 Cs 1.4936930 -0.0000000 0.0000000 0.0000000 1.4936930 -0.0000000 0.0000000 -0.0000000 0.7005550 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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[ 89, 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[ 105, 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: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000005 (zy) 0.00000005 (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 05:16:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:16:12]------------------------- 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 7.738616753132838 0.000000000000000 0.000000000000000 b -3.869308376566419 6.701838698364887 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595265980000001 Atomic positions (fractional): 1 Br 0.82215759116653 0.64431518233306 0.09835880638444 79.904 2 Br 0.17784240883347 0.82215759116653 0.59835880638444 79.904 3 Br 0.64431518233306 0.82215759116653 0.59835880638444 79.904 4 Br 0.35568481766694 0.17784240883347 0.09835880638444 79.904 5 Br 0.82215759116653 0.17784240883347 0.09835880638444 79.904 6 Br 0.17784240883347 0.35568481766694 0.90164119361556 79.904 7 Br 0.17784240883347 0.82215759116653 0.90164119361556 79.904 8 Br 0.17784240883347 0.35568481766694 0.59835880638444 79.904 9 Br 0.64431518233306 0.82215759116653 0.90164119361556 79.904 10 Br 0.35568481766694 0.17784240883347 0.40164119361556 79.904 11 Br 0.82215759116653 0.64431518233306 0.40164119361556 79.904 12 Br 0.82215759116653 0.17784240883347 0.40164119361556 79.904 13 Br 0.49259693544190 0.98519387088380 0.25000000000000 79.904 14 Br 0.50740306455810 0.49259693544190 0.75000000000000 79.904 15 Br 0.98519387088380 0.49259693544190 0.75000000000000 79.904 16 Br 0.01480612911620 0.50740306455810 0.25000000000000 79.904 17 Br 0.49259693544190 0.50740306455810 0.25000000000000 79.904 18 Br 0.50740306455810 0.01480612911620 0.75000000000000 79.904 19 Mo 0.33333333333333 0.66666666666667 0.68290966075252 95.960 20 Mo 0.66666666666667 0.33333333333333 0.18290966075252 95.960 21 Mo 0.66666666666667 0.33333333333333 0.31709033924748 95.960 22 Mo 0.33333333333333 0.66666666666667 0.81709033924748 95.960 23 Cs 0.66666666666667 0.33333333333333 0.92775538448244 132.905 24 Cs 0.33333333333333 0.66666666666667 0.42775538448244 132.905 25 Cs 0.66666666666667 0.33333333333333 0.57224461551756 132.905 26 Cs 0.33333333333333 0.66666666666667 0.07224461551756 132.905 27 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 28 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.477233506265677 0.000000000000000 0.000000000000000 b -7.738616753132838 13.403677396729774 0.000000000000000 c 0.000000000000000 0.000000000000000 17.595265980000001 Atomic positions (fractional): 1 Br 0.41107879558326 0.32215759116653 0.09835880638444 79.904 > 1 2 Br 0.91107879558326 0.32215759116653 0.09835880638444 79.904 > 1 3 Br 0.41107879558326 0.82215759116653 0.09835880638444 79.904 > 1 4 Br 0.91107879558326 0.82215759116653 0.09835880638444 79.904 > 1 5 Br 0.08892120441673 0.41107879558326 0.59835880638444 79.904 > 5 6 Br 0.58892120441674 0.41107879558326 0.59835880638444 79.904 > 5 7 Br 0.08892120441673 0.91107879558326 0.59835880638444 79.904 > 5 8 Br 0.58892120441674 0.91107879558326 0.59835880638444 79.904 > 5 9 Br 0.32215759116653 0.41107879558326 0.59835880638444 79.904 > 9 10 Br 0.82215759116653 0.41107879558326 0.59835880638444 79.904 > 9 11 Br 0.32215759116653 0.91107879558326 0.59835880638444 79.904 > 9 12 Br 0.82215759116653 0.91107879558326 0.59835880638444 79.904 > 9 13 Br 0.17784240883347 0.08892120441673 0.09835880638444 79.904 > 13 14 Br 0.67784240883347 0.08892120441673 0.09835880638444 79.904 > 13 15 Br 0.17784240883347 0.58892120441674 0.09835880638444 79.904 > 13 16 Br 0.67784240883347 0.58892120441674 0.09835880638444 79.904 > 13 17 Br 0.41107879558326 0.08892120441673 0.09835880638444 79.904 > 17 18 Br 0.91107879558326 0.08892120441673 0.09835880638444 79.904 > 17 19 Br 0.41107879558326 0.58892120441674 0.09835880638444 79.904 > 17 20 Br 0.91107879558326 0.58892120441674 0.09835880638444 79.904 > 17 21 Br 0.08892120441673 0.17784240883347 0.90164119361556 79.904 > 21 22 Br 0.58892120441674 0.17784240883347 0.90164119361556 79.904 > 21 23 Br 0.08892120441673 0.67784240883347 0.90164119361556 79.904 > 21 24 Br 0.58892120441674 0.67784240883347 0.90164119361556 79.904 > 21 25 Br 0.08892120441673 0.41107879558326 0.90164119361556 79.904 > 25 26 Br 0.58892120441674 0.41107879558326 0.90164119361556 79.904 > 25 27 Br 0.08892120441673 0.91107879558326 0.90164119361556 79.904 > 25 28 Br 0.58892120441674 0.91107879558326 0.90164119361556 79.904 > 25 29 Br 0.08892120441673 0.17784240883347 0.59835880638444 79.904 > 29 30 Br 0.58892120441674 0.17784240883347 0.59835880638444 79.904 > 29 31 Br 0.08892120441673 0.67784240883347 0.59835880638444 79.904 > 29 32 Br 0.58892120441674 0.67784240883347 0.59835880638444 79.904 > 29 33 Br 0.32215759116653 0.41107879558326 0.90164119361556 79.904 > 33 34 Br 0.82215759116653 0.41107879558326 0.90164119361556 79.904 > 33 35 Br 0.32215759116653 0.91107879558326 0.90164119361556 79.904 > 33 36 Br 0.82215759116653 0.91107879558326 0.90164119361556 79.904 > 33 37 Br 0.17784240883347 0.08892120441673 0.40164119361556 79.904 > 37 38 Br 0.67784240883347 0.08892120441673 0.40164119361556 79.904 > 37 39 Br 0.17784240883347 0.58892120441674 0.40164119361556 79.904 > 37 40 Br 0.67784240883347 0.58892120441674 0.40164119361556 79.904 > 37 41 Br 0.41107879558326 0.32215759116653 0.40164119361556 79.904 > 41 42 Br 0.91107879558326 0.32215759116653 0.40164119361556 79.904 > 41 43 Br 0.41107879558326 0.82215759116653 0.40164119361556 79.904 > 41 44 Br 0.91107879558326 0.82215759116653 0.40164119361556 79.904 > 41 45 Br 0.41107879558326 0.08892120441673 0.40164119361556 79.904 > 45 46 Br 0.91107879558326 0.08892120441673 0.40164119361556 79.904 > 45 47 Br 0.41107879558326 0.58892120441674 0.40164119361556 79.904 > 45 48 Br 0.91107879558326 0.58892120441674 0.40164119361556 79.904 > 45 49 Br 0.24629846772095 0.49259693544190 0.25000000000000 79.904 > 49 50 Br 0.74629846772095 0.49259693544190 0.25000000000000 79.904 > 49 51 Br 0.24629846772095 0.99259693544190 0.25000000000000 79.904 > 49 52 Br 0.74629846772095 0.99259693544190 0.25000000000000 79.904 > 49 53 Br 0.25370153227905 0.24629846772095 0.75000000000000 79.904 > 53 54 Br 0.75370153227905 0.24629846772095 0.75000000000000 79.904 > 53 55 Br 0.25370153227905 0.74629846772095 0.75000000000000 79.904 > 53 56 Br 0.75370153227905 0.74629846772095 0.75000000000000 79.904 > 53 57 Br 0.49259693544190 0.24629846772095 0.75000000000000 79.904 > 57 58 Br 0.99259693544190 0.24629846772095 0.75000000000000 79.904 > 57 59 Br 0.49259693544190 0.74629846772095 0.75000000000000 79.904 > 57 60 Br 0.99259693544190 0.74629846772095 0.75000000000000 79.904 > 57 61 Br 0.00740306455810 0.25370153227905 0.25000000000000 79.904 > 61 62 Br 0.50740306455810 0.25370153227905 0.25000000000000 79.904 > 61 63 Br 0.00740306455810 0.75370153227905 0.25000000000000 79.904 > 61 64 Br 0.50740306455810 0.75370153227905 0.25000000000000 79.904 > 61 65 Br 0.24629846772095 0.25370153227905 0.25000000000000 79.904 > 65 66 Br 0.74629846772095 0.25370153227905 0.25000000000000 79.904 > 65 67 Br 0.24629846772095 0.75370153227905 0.25000000000000 79.904 > 65 68 Br 0.74629846772095 0.75370153227905 0.25000000000000 79.904 > 65 69 Br 0.25370153227905 0.00740306455810 0.75000000000000 79.904 > 69 70 Br 0.75370153227905 0.00740306455810 0.75000000000000 79.904 > 69 71 Br 0.25370153227905 0.50740306455810 0.75000000000000 79.904 > 69 72 Br 0.75370153227905 0.50740306455810 0.75000000000000 79.904 > 69 73 Mo 0.16666666666667 0.33333333333333 0.68290966075252 95.960 > 73 74 Mo 0.66666666666667 0.33333333333333 0.68290966075252 95.960 > 73 75 Mo 0.16666666666667 0.83333333333333 0.68290966075252 95.960 > 73 76 Mo 0.66666666666667 0.83333333333333 0.68290966075252 95.960 > 73 77 Mo 0.33333333333333 0.16666666666667 0.18290966075252 95.960 > 77 78 Mo 0.83333333333333 0.16666666666667 0.18290966075252 95.960 > 77 79 Mo 0.33333333333333 0.66666666666667 0.18290966075252 95.960 > 77 80 Mo 0.83333333333333 0.66666666666667 0.18290966075252 95.960 > 77 81 Mo 0.33333333333333 0.16666666666667 0.31709033924748 95.960 > 81 82 Mo 0.83333333333333 0.16666666666667 0.31709033924748 95.960 > 81 83 Mo 0.33333333333333 0.66666666666667 0.31709033924748 95.960 > 81 84 Mo 0.83333333333333 0.66666666666667 0.31709033924748 95.960 > 81 85 Mo 0.16666666666667 0.33333333333333 0.81709033924748 95.960 > 85 86 Mo 0.66666666666667 0.33333333333333 0.81709033924748 95.960 > 85 87 Mo 0.16666666666667 0.83333333333333 0.81709033924748 95.960 > 85 88 Mo 0.66666666666667 0.83333333333333 0.81709033924748 95.960 > 85 89 Cs 0.33333333333333 0.16666666666667 0.92775538448244 132.905 > 89 90 Cs 0.83333333333333 0.16666666666667 0.92775538448244 132.905 > 89 91 Cs 0.33333333333333 0.66666666666667 0.92775538448244 132.905 > 89 92 Cs 0.83333333333333 0.66666666666667 0.92775538448244 132.905 > 89 93 Cs 0.16666666666667 0.33333333333333 0.42775538448244 132.905 > 93 94 Cs 0.66666666666667 0.33333333333333 0.42775538448244 132.905 > 93 95 Cs 0.16666666666667 0.83333333333333 0.42775538448244 132.905 > 93 96 Cs 0.66666666666667 0.83333333333333 0.42775538448244 132.905 > 93 97 Cs 0.33333333333333 0.16666666666667 0.57224461551756 132.905 > 97 98 Cs 0.83333333333333 0.16666666666667 0.57224461551756 132.905 > 97 99 Cs 0.33333333333333 0.66666666666667 0.57224461551756 132.905 > 97 100 Cs 0.83333333333333 0.66666666666667 0.57224461551756 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.07224461551756 132.905 > 101 102 Cs 0.66666666666667 0.33333333333333 0.07224461551756 132.905 > 101 103 Cs 0.16666666666667 0.83333333333333 0.07224461551756 132.905 > 101 104 Cs 0.66666666666667 0.83333333333333 0.07224461551756 132.905 > 101 105 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 105 106 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 105 107 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 105 108 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 105 109 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 109 110 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 109 111 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 109 112 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8135408 -0.0000000 0.0000000 0.0000000 3.8135408 0.0000000 0.0000000 0.0000000 4.5723720 -------------------------- Born effective charges -------------------------- 1 Br -0.5561883 0.0000000 0.0000000 -0.0000000 -1.2187320 0.5387045 0.0000000 0.6622646 -1.2006727 2 Br -1.0530961 0.2868899 -0.4665318 0.2868899 -0.7218242 0.2693522 -0.5735380 0.3311323 -1.2006727 3 Br -1.0530961 -0.2868899 0.4665318 -0.2868899 -0.7218242 0.2693522 0.5735380 0.3311323 -1.2006727 4 Br -1.0530961 -0.2868899 -0.4665318 -0.2868899 -0.7218242 -0.2693522 -0.5735380 -0.3311323 -1.2006727 5 Br -1.0530961 0.2868899 0.4665318 0.2868899 -0.7218242 -0.2693522 0.5735380 -0.3311323 -1.2006727 6 Br -0.5561883 0.0000000 0.0000000 -0.0000000 -1.2187320 0.5387045 0.0000000 0.6622646 -1.2006727 7 Br -1.0530961 0.2868899 0.4665318 0.2868899 -0.7218242 -0.2693522 0.5735380 -0.3311323 -1.2006727 8 Br -0.5561883 0.0000000 -0.0000000 -0.0000000 -1.2187320 -0.5387045 -0.0000000 -0.6622646 -1.2006727 9 Br -1.0530961 -0.2868899 -0.4665318 -0.2868899 -0.7218242 -0.2693522 -0.5735380 -0.3311323 -1.2006727 10 Br -1.0530961 -0.2868899 0.4665318 -0.2868899 -0.7218242 0.2693522 0.5735380 0.3311323 -1.2006727 11 Br -0.5561883 0.0000000 -0.0000000 -0.0000000 -1.2187320 -0.5387045 -0.0000000 -0.6622646 -1.2006727 12 Br -1.0530961 0.2868899 -0.4665318 0.2868899 -0.7218242 0.2693522 -0.5735380 0.3311323 -1.2006727 13 Br -0.2663436 0.0000000 0.0000000 -0.0000000 -1.3723848 -0.0000000 0.0000000 -0.0000000 -0.7176827 14 Br -1.0958745 0.4789299 0.0000000 0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 15 Br -1.0958745 -0.4789299 0.0000000 -0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 16 Br -1.0958745 -0.4789299 0.0000000 -0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 17 Br -1.0958745 0.4789299 0.0000000 0.4789299 -0.5428539 -0.0000000 0.0000000 -0.0000000 -0.7176827 18 Br -0.2663436 0.0000000 0.0000000 -0.0000000 -1.3723848 -0.0000000 0.0000000 -0.0000000 -0.7176827 19 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 20 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 21 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 22 Mo 1.8331808 -0.0000000 0.0000000 0.0000000 1.8331808 -0.0000000 0.0000000 -0.0000000 2.5577903 23 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 24 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 25 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 26 Cs 1.3113995 -0.0000000 0.0000000 -0.0000000 1.3113995 -0.0000000 0.0000000 -0.0000000 1.7704743 27 Cs 1.4936930 -0.0000000 0.0000000 0.0000000 1.4936930 -0.0000000 0.0000000 -0.0000000 0.7005550 28 Cs 1.4936930 -0.0000000 0.0000000 0.0000000 1.4936930 -0.0000000 0.0000000 -0.0000000 0.7005550 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 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: 0.43, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 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 0.271 ( 0.000 0.000 0.000) 0.000 0.384 ( 0.000 0.000 0.000) 0.000 0.474 ( 0.000 0.000 0.000) 0.000 0.474 ( 0.000 0.000 0.000) 0.000 0.661 ( 0.000 0.000 0.000) 0.000 0.661 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.896 ( 0.000 0.000 0.000) 0.000 4.896 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 7.405 ( 0.000 0.000 0.000) 0.000 7.405 ( 0.000 0.000 0.000) 0.000 7.496 ( 0.000 0.000 0.000) 0.000 7.496 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.654 ( 0.000 0.000 0.000) 0.000 7.654 ( 0.000 0.000 0.000) 0.000 9.609 ( 0.000 0.000 0.000) 0.000 9.617 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.200 ( 7.705 4.448 0.000) 8.896 0.253 ( 10.214 5.897 0.000) 11.795 0.393 ( 7.832 4.522 0.000) 9.044 0.437 ( 16.886 9.749 0.000) 19.499 0.466 ( 5.722 3.304 0.000) 6.607 0.539 ( 4.611 2.662 0.000) 5.324 0.628 ( -1.899 -1.097 0.000) 2.193 0.637 ( 10.866 6.274 0.000) 12.547 0.676 ( 1.059 0.611 0.000) 1.223 0.906 ( -0.640 -0.369 0.000) 0.738 0.913 ( -1.179 -0.681 0.000) 1.361 0.915 ( 0.228 0.132 0.000) 0.263 0.939 ( 0.445 0.257 0.000) 0.514 0.948 ( 0.921 0.532 0.000) 1.063 0.977 ( 3.046 1.759 0.000) 3.517 1.139 ( 0.669 0.386 0.000) 0.773 1.211 ( -0.469 -0.271 0.000) 0.542 1.224 ( 0.597 0.345 0.000) 0.690 1.267 ( -0.494 -0.285 0.000) 0.571 1.291 ( 0.273 0.158 0.000) 0.316 1.298 ( -0.195 -0.113 0.000) 0.225 1.308 ( 1.041 0.601 0.000) 1.202 1.308 ( 0.451 0.261 0.000) 0.521 1.494 ( -1.530 -0.884 0.000) 1.767 1.566 ( 0.734 0.424 0.000) 0.848 1.615 ( 1.630 0.941 0.000) 1.883 1.707 ( 1.238 0.715 0.000) 1.429 1.749 ( -1.058 -0.611 0.000) 1.221 1.852 ( 0.415 0.239 0.000) 0.479 1.862 ( -0.210 -0.121 0.000) 0.243 1.920 ( 1.500 0.866 0.000) 1.732 1.937 ( 1.273 0.735 0.000) 1.469 1.985 ( -0.327 -0.189 0.000) 0.377 2.002 ( 0.784 0.453 0.000) 0.905 2.015 ( -0.632 -0.365 0.000) 0.729 2.096 ( -0.616 -0.356 0.000) 0.712 2.691 ( -0.455 -0.262 0.000) 0.525 2.711 ( -0.231 -0.134 0.000) 0.267 2.725 ( 2.212 1.277 0.000) 2.554 2.743 ( 2.234 1.290 0.000) 2.580 2.924 ( -0.791 -0.456 0.000) 0.913 2.936 ( -0.427 -0.247 0.000) 0.493 2.945 ( -0.245 -0.141 0.000) 0.283 2.959 ( 0.919 0.530 0.000) 1.061 2.975 ( 1.151 0.664 0.000) 1.329 3.039 ( -3.202 -1.849 0.000) 3.698 3.085 ( 1.207 0.697 0.000) 1.393 3.089 ( 1.009 0.582 0.000) 1.165 3.362 ( -0.976 -0.564 0.000) 1.127 3.364 ( -0.921 -0.532 0.000) 1.063 3.378 ( 0.303 0.175 0.000) 0.349 3.382 ( 0.341 0.197 0.000) 0.394 3.408 ( -1.590 -0.918 0.000) 1.836 3.454 ( -1.823 -1.052 0.000) 2.105 3.641 ( -0.305 -0.176 0.000) 0.352 3.652 ( 0.469 0.271 0.000) 0.542 3.655 ( -0.026 -0.015 0.000) 0.030 3.667 ( 0.810 0.468 0.000) 0.936 3.963 ( 0.133 0.077 0.000) 0.153 3.973 ( 0.951 0.549 0.000) 1.098 3.994 ( 0.118 0.068 0.000) 0.137 4.014 ( 1.551 0.895 0.000) 1.791 4.380 ( -0.663 -0.383 0.000) 0.765 4.440 ( -1.120 -0.647 0.000) 1.294 4.455 ( -2.434 -1.405 0.000) 2.811 4.498 ( -2.485 -1.435 0.000) 2.870 4.857 ( 0.100 0.058 0.000) 0.116 4.889 ( 2.353 1.358 0.000) 2.717 4.900 ( 0.280 0.162 0.000) 0.324 4.964 ( 2.792 1.612 0.000) 3.224 5.761 ( -1.156 -0.667 0.000) 1.334 5.765 ( -1.139 -0.658 0.000) 1.315 5.916 ( -1.973 -1.139 0.000) 2.279 6.286 ( -7.066 -4.079 0.000) 8.159 7.402 ( -0.189 -0.109 0.000) 0.219 7.415 ( 0.757 0.437 0.000) 0.874 7.490 ( -0.450 -0.260 0.000) 0.519 7.526 ( 2.089 1.206 0.000) 2.412 7.560 ( -0.545 -0.314 0.000) 0.629 7.604 ( 2.638 1.523 0.000) 3.047 7.642 ( -0.887 -0.512 0.000) 1.024 7.907 ( -0.548 -0.316 0.000) 0.633 9.575 ( -2.612 -1.508 0.000) 3.016 9.579 ( -2.843 -1.641 0.000) 3.283 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 5.963 3.443 0.000) 6.885 0.494 ( 8.727 5.039 0.000) 10.077 0.579 ( 6.283 3.627 0.000) 7.255 0.611 ( 1.370 0.791 0.000) 1.582 0.617 ( 5.790 3.343 0.000) 6.686 0.657 ( 4.045 2.335 0.000) 4.670 0.706 ( 1.281 0.740 0.000) 1.480 0.806 ( 12.292 7.097 0.000) 14.193 0.881 ( -1.426 -0.823 0.000) 1.646 0.886 ( -0.534 -0.308 0.000) 0.616 0.912 ( 9.967 5.754 0.000) 11.508 0.922 ( 0.260 0.150 0.000) 0.301 0.957 ( 1.504 0.868 0.000) 1.736 0.980 ( 1.607 0.928 0.000) 1.855 1.035 ( 0.531 0.307 0.000) 0.613 1.166 ( 1.636 0.944 0.000) 1.889 1.191 ( -0.921 -0.531 0.000) 1.063 1.241 ( 0.719 0.415 0.000) 0.830 1.254 ( -0.469 -0.271 0.000) 0.542 1.286 ( -0.856 -0.494 0.000) 0.988 1.300 ( 0.405 0.234 0.000) 0.467 1.314 ( -0.046 -0.027 0.000) 0.054 1.319 ( -0.014 -0.008 0.000) 0.017 1.452 ( -1.808 -1.044 0.000) 2.088 1.591 ( 1.108 0.640 0.000) 1.279 1.656 ( 1.526 0.881 0.000) 1.762 1.719 ( -1.236 -0.713 0.000) 1.427 1.742 ( 1.347 0.778 0.000) 1.556 1.860 ( 0.557 0.322 0.000) 0.643 1.875 ( 0.883 0.510 0.000) 1.020 1.965 ( 1.863 1.076 0.000) 2.152 1.974 ( -0.502 -0.290 0.000) 0.580 1.975 ( 1.624 0.938 0.000) 1.875 1.995 ( -0.974 -0.562 0.000) 1.124 2.012 ( -0.212 -0.122 0.000) 0.245 2.078 ( -0.745 -0.430 0.000) 0.860 2.677 ( -0.560 -0.323 0.000) 0.647 2.703 ( -0.381 -0.220 0.000) 0.440 2.796 ( 3.246 1.874 0.000) 3.748 2.813 ( 3.108 1.794 0.000) 3.589 2.907 ( -0.634 -0.366 0.000) 0.732 2.925 ( -0.462 -0.267 0.000) 0.533 2.936 ( -0.378 -0.218 0.000) 0.437 2.952 ( -2.692 -1.554 0.000) 3.108 2.988 ( 1.205 0.696 0.000) 1.392 3.007 ( 0.967 0.558 0.000) 1.116 3.123 ( 1.663 0.960 0.000) 1.920 3.123 ( 1.784 1.030 0.000) 2.059 3.330 ( -1.560 -0.900 0.000) 1.801 3.333 ( -1.528 -0.882 0.000) 1.764 3.357 ( -2.296 -1.325 0.000) 2.651 3.387 ( 0.394 0.227 0.000) 0.455 3.393 ( 0.488 0.282 0.000) 0.563 3.394 ( -2.830 -1.634 0.000) 3.267 3.635 ( -0.206 -0.119 0.000) 0.238 3.652 ( -0.215 -0.124 0.000) 0.249 3.668 ( 0.759 0.438 0.000) 0.877 3.688 ( 0.801 0.463 0.000) 0.925 3.968 ( 0.262 0.151 0.000) 0.302 3.996 ( 0.053 0.031 0.000) 0.061 4.005 ( 1.505 0.869 0.000) 1.738 4.056 ( 1.652 0.954 0.000) 1.907 4.359 ( -0.939 -0.542 0.000) 1.084 4.394 ( -2.225 -1.285 0.000) 2.569 4.403 ( -1.770 -1.022 0.000) 2.044 4.428 ( -2.788 -1.610 0.000) 3.220 4.861 ( 0.259 0.149 0.000) 0.299 4.906 ( 0.208 0.120 0.000) 0.240 4.953 ( 2.546 1.470 0.000) 2.940 5.039 ( 2.890 1.668 0.000) 3.337 5.727 ( -1.437 -0.829 0.000) 1.659 5.730 ( -1.483 -0.856 0.000) 1.712 5.860 ( -2.165 -1.250 0.000) 2.500 6.091 ( -7.761 -4.481 0.000) 8.961 7.398 ( -0.132 -0.076 0.000) 0.153 7.438 ( 0.970 0.560 0.000) 1.120 7.475 ( -0.665 -0.384 0.000) 0.768 7.544 ( -0.579 -0.334 0.000) 0.669 7.579 ( 1.913 1.105 0.000) 2.209 7.615 ( -1.203 -0.694 0.000) 1.389 7.673 ( 2.597 1.499 0.000) 2.998 7.890 ( -0.829 -0.479 0.000) 0.957 9.496 ( -3.387 -1.956 0.000) 3.911 9.498 ( -3.317 -1.915 0.000) 3.831 ======================= Grid point 3 (4/16) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 2.737 1.580 0.000) 3.160 0.610 ( 1.863 1.076 0.000) 2.151 0.661 ( 0.497 0.287 0.000) 0.574 0.721 ( 2.315 1.336 0.000) 2.673 0.729 ( 1.864 1.076 0.000) 2.152 0.731 ( 0.559 0.322 0.000) 0.645 0.745 ( 6.705 3.871 0.000) 7.742 0.843 ( -0.935 -0.540 0.000) 1.079 0.897 ( 0.895 0.516 0.000) 1.033 0.927 ( 0.107 0.062 0.000) 0.123 0.948 ( 0.722 0.417 0.000) 0.834 0.973 ( -4.776 -2.757 0.000) 5.515 1.016 ( 1.004 0.580 0.000) 1.159 1.039 ( 3.796 2.192 0.000) 4.383 1.121 ( 6.120 3.533 0.000) 7.067 1.184 ( 0.132 0.076 0.000) 0.153 1.211 ( 0.048 0.028 0.000) 0.056 1.246 ( -0.137 -0.079 0.000) 0.159 1.255 ( 0.322 0.186 0.000) 0.371 1.264 ( 0.329 0.190 0.000) 0.380 1.307 ( -0.379 -0.219 0.000) 0.438 1.308 ( 0.190 0.109 0.000) 0.219 1.320 ( 0.140 0.081 0.000) 0.161 1.404 ( -1.916 -1.106 0.000) 2.212 1.613 ( 0.555 0.321 0.000) 0.641 1.684 ( 0.617 0.356 0.000) 0.712 1.695 ( -0.645 -0.372 0.000) 0.744 1.764 ( 0.370 0.214 0.000) 0.427 1.877 ( 0.522 0.301 0.000) 0.602 1.893 ( 0.415 0.240 0.000) 0.480 1.964 ( -0.253 -0.146 0.000) 0.292 1.974 ( -0.518 -0.299 0.000) 0.598 1.999 ( -0.453 -0.262 0.000) 0.523 2.000 ( 0.832 0.480 0.000) 0.961 2.007 ( 0.740 0.427 0.000) 0.854 2.063 ( -0.418 -0.242 0.000) 0.483 2.667 ( -0.256 -0.148 0.000) 0.295 2.695 ( -0.200 -0.115 0.000) 0.231 2.866 ( 1.959 1.131 0.000) 2.262 2.876 ( 1.488 0.859 0.000) 1.719 2.890 ( -0.580 -0.335 0.000) 0.670 2.914 ( -0.510 -0.295 0.000) 0.589 2.916 ( -0.200 -0.115 0.000) 0.231 2.929 ( -0.183 -0.106 0.000) 0.211 3.012 ( 0.602 0.348 0.000) 0.696 3.026 ( 0.409 0.236 0.000) 0.472 3.161 ( 1.151 0.665 0.000) 1.329 3.163 ( 1.126 0.650 0.000) 1.301 3.294 ( -1.026 -0.592 0.000) 1.185 3.297 ( -1.099 -0.635 0.000) 1.270 3.312 ( -0.940 -0.543 0.000) 1.086 3.330 ( -1.982 -1.144 0.000) 2.288 3.395 ( 0.185 0.107 0.000) 0.213 3.403 ( 0.252 0.146 0.000) 0.291 3.632 ( -0.034 -0.020 0.000) 0.040 3.647 ( -0.157 -0.090 0.000) 0.181 3.683 ( 0.383 0.221 0.000) 0.442 3.702 ( 0.320 0.185 0.000) 0.369 3.974 ( 0.174 0.100 0.000) 0.201 3.996 ( -0.033 -0.019 0.000) 0.038 4.037 ( 0.818 0.472 0.000) 0.945 4.087 ( 0.722 0.417 0.000) 0.833 4.340 ( -0.421 -0.243 0.000) 0.486 4.355 ( -0.790 -0.456 0.000) 0.913 4.365 ( -1.050 -0.606 0.000) 1.213 4.375 ( -1.283 -0.741 0.000) 1.482 4.867 ( 0.166 0.096 0.000) 0.192 4.909 ( 0.039 0.022 0.000) 0.045 5.001 ( 1.102 0.636 0.000) 1.273 5.091 ( 1.145 0.661 0.000) 1.322 5.700 ( -0.630 -0.364 0.000) 0.727 5.701 ( -0.685 -0.396 0.000) 0.791 5.826 ( -0.449 -0.259 0.000) 0.519 5.942 ( -3.660 -2.113 0.000) 4.227 7.397 ( -0.000 -0.000 0.000) 0.000 7.456 ( 0.431 0.249 0.000) 0.498 7.462 ( -0.355 -0.205 0.000) 0.410 7.535 ( -0.195 -0.112 0.000) 0.225 7.591 ( -0.597 -0.345 0.000) 0.689 7.612 ( 0.719 0.415 0.000) 0.830 7.720 ( 1.025 0.592 0.000) 1.183 7.872 ( -0.465 -0.268 0.000) 0.537 9.432 ( -1.472 -0.850 0.000) 1.700 9.434 ( -1.486 -0.858 0.000) 1.716 ======================= Grid point 8 (5/16) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 4.816 8.341 0.000) 9.632 0.434 ( 5.622 9.737 0.000) 11.244 0.541 ( 4.671 8.091 0.000) 9.343 0.578 ( 3.621 6.271 0.000) 7.242 0.602 ( -0.384 -0.664 0.000) 0.767 0.640 ( 3.813 6.605 0.000) 7.626 0.703 ( 1.031 1.786 0.000) 2.062 0.709 ( 7.225 12.513 0.000) 14.449 0.826 ( 5.675 9.830 0.000) 11.351 0.896 ( -0.405 -0.701 0.000) 0.809 0.911 ( -0.207 -0.359 0.000) 0.415 0.913 ( 0.119 0.207 0.000) 0.239 0.925 ( 0.201 0.347 0.000) 0.401 0.981 ( 0.964 1.670 0.000) 1.928 1.030 ( 1.256 2.175 0.000) 2.511 1.148 ( 0.413 0.716 0.000) 0.826 1.178 ( -1.440 -2.494 0.000) 2.880 1.250 ( 0.951 1.646 0.000) 1.901 1.253 ( -0.471 -0.816 0.000) 0.943 1.296 ( -0.233 -0.404 0.000) 0.467 1.311 ( 0.824 1.427 0.000) 1.648 1.313 ( -0.059 -0.102 0.000) 0.118 1.322 ( 0.460 0.796 0.000) 0.920 1.458 ( -1.295 -2.243 0.000) 2.590 1.585 ( 0.769 1.333 0.000) 1.539 1.645 ( 0.939 1.627 0.000) 1.879 1.728 ( -0.684 -1.184 0.000) 1.368 1.731 ( 0.753 1.305 0.000) 1.507 1.859 ( 0.073 0.127 0.000) 0.147 1.861 ( 0.179 0.310 0.000) 0.358 1.953 ( 1.141 1.977 0.000) 2.283 1.965 ( 0.978 1.693 0.000) 1.955 1.981 ( -0.119 -0.206 0.000) 0.238 2.005 ( -0.180 -0.312 0.000) 0.361 2.010 ( -0.097 -0.168 0.000) 0.194 2.078 ( -0.701 -1.214 0.000) 1.401 2.689 ( -0.124 -0.214 0.000) 0.248 2.698 ( -0.306 -0.529 0.000) 0.611 2.783 ( 1.941 3.361 0.000) 3.881 2.786 ( 1.637 2.835 0.000) 3.273 2.910 ( -0.383 -0.664 0.000) 0.767 2.927 ( -0.405 -0.702 0.000) 0.810 2.941 ( -0.073 -0.127 0.000) 0.147 2.970 ( -0.555 -0.961 0.000) 1.110 2.984 ( -0.631 -1.093 0.000) 1.262 2.995 ( 0.576 0.997 0.000) 1.151 3.112 ( 1.039 1.799 0.000) 2.077 3.113 ( 0.934 1.618 0.000) 1.868 3.344 ( -0.683 -1.182 0.000) 1.365 3.347 ( -0.593 -1.028 0.000) 1.187 3.372 ( -1.332 -2.307 0.000) 2.664 3.381 ( 0.042 0.073 0.000) 0.085 3.385 ( 0.108 0.188 0.000) 0.217 3.412 ( -1.570 -2.720 0.000) 3.140 3.643 ( -0.117 -0.202 0.000) 0.233 3.644 ( 0.071 0.122 0.000) 0.141 3.671 ( 0.381 0.661 0.000) 0.763 3.677 ( 0.339 0.587 0.000) 0.678 3.970 ( 0.269 0.466 0.000) 0.538 3.988 ( 0.410 0.710 0.000) 0.820 4.002 ( 0.450 0.779 0.000) 0.899 4.042 ( 0.910 1.576 0.000) 1.820 4.365 ( -0.538 -0.932 0.000) 1.076 4.408 ( -1.479 -2.562 0.000) 2.958 4.414 ( -0.985 -1.706 0.000) 1.970 4.446 ( -1.732 -3.000 0.000) 3.464 4.871 ( 0.525 0.910 0.000) 1.050 4.896 ( 0.358 0.620 0.000) 0.715 4.945 ( 1.297 2.246 0.000) 2.593 5.009 ( 1.490 2.581 0.000) 2.980 5.736 ( -0.867 -1.502 0.000) 1.734 5.740 ( -0.883 -1.530 0.000) 1.767 5.875 ( -1.370 -2.373 0.000) 2.740 6.143 ( -4.740 -8.210 0.000) 9.480 7.406 ( 0.182 0.316 0.000) 0.365 7.422 ( 0.189 0.327 0.000) 0.377 7.486 ( -0.081 -0.139 0.000) 0.161 7.561 ( 1.045 1.811 0.000) 2.091 7.566 ( 0.301 0.521 0.000) 0.601 7.593 ( -0.591 -1.024 0.000) 1.183 7.676 ( 1.317 2.280 0.000) 2.633 7.888 ( -0.828 -1.434 0.000) 1.656 9.518 ( -1.981 -3.432 0.000) 3.963 9.519 ( -2.080 -3.602 0.000) 4.159 ======================= Grid point 9 (6/16) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 1.965 8.512 0.000) 8.736 0.602 ( 1.298 3.464 0.000) 3.699 0.648 ( 6.042 3.472 0.000) 6.969 0.676 ( 0.690 4.644 0.000) 4.695 0.704 ( 3.206 4.365 0.000) 5.416 0.748 ( 1.334 3.419 0.000) 3.670 0.757 ( 1.072 6.478 0.000) 6.566 0.867 ( -1.923 -0.473 0.000) 1.980 0.893 ( 3.377 1.717 0.000) 3.789 0.908 ( 0.824 -1.463 0.000) 1.679 0.921 ( 0.644 1.459 0.000) 1.595 0.984 ( 2.764 3.246 0.000) 4.264 1.015 ( 3.296 2.884 0.000) 4.380 1.026 ( -3.098 -1.335 0.000) 3.373 1.039 ( 5.702 4.291 0.000) 7.136 1.127 ( 0.699 -4.243 0.000) 4.300 1.174 ( 1.994 -0.168 0.000) 2.001 1.237 ( 0.053 -1.159 0.000) 1.160 1.274 ( -1.402 -0.966 0.000) 1.702 1.281 ( 0.658 0.941 0.000) 1.148 1.312 ( -0.801 2.130 0.000) 2.276 1.327 ( -0.976 0.747 0.000) 1.229 1.343 ( 0.268 1.852 0.000) 1.871 1.407 ( -1.003 -2.972 0.000) 3.136 1.617 ( 0.579 1.878 0.000) 1.965 1.677 ( 0.846 1.073 0.000) 1.366 1.705 ( -0.752 -0.449 0.000) 0.876 1.753 ( 0.598 0.025 0.000) 0.599 1.860 ( 0.356 -0.586 0.000) 0.686 1.871 ( 1.052 -0.797 0.000) 1.320 1.976 ( -0.553 0.467 0.000) 0.724 1.993 ( 0.978 1.349 0.000) 1.666 1.994 ( -1.213 -0.154 0.000) 1.223 2.000 ( 0.876 1.142 0.000) 1.439 2.000 ( -0.120 -0.300 0.000) 0.323 2.056 ( 0.027 -1.486 0.000) 1.486 2.678 ( -0.752 0.293 0.000) 0.807 2.693 ( 0.176 -0.537 0.000) 0.565 2.849 ( 1.871 2.531 0.000) 3.147 2.860 ( 2.152 2.681 0.000) 3.438 2.896 ( -0.581 -0.558 0.000) 0.805 2.905 ( -0.388 -1.293 0.000) 1.350 2.933 ( -0.834 -0.194 0.000) 0.857 2.938 ( -0.442 0.237 0.000) 0.502 3.000 ( 0.911 0.417 0.000) 1.001 3.014 ( 0.698 0.072 0.000) 0.702 3.152 ( 1.153 1.590 0.000) 1.964 3.154 ( 1.175 1.638 0.000) 2.016 3.315 ( -1.349 -0.309 0.000) 1.384 3.320 ( -1.358 -1.940 0.000) 2.368 3.321 ( -1.429 -0.097 0.000) 1.432 3.347 ( -2.008 -2.573 0.000) 3.264 3.383 ( 0.502 -0.693 0.000) 0.856 3.390 ( 0.567 -0.595 0.000) 0.822 3.637 ( -0.339 0.207 0.000) 0.398 3.650 ( 0.122 0.180 0.000) 0.218 3.679 ( 0.095 0.458 0.000) 0.468 3.692 ( 0.757 -0.106 0.000) 0.764 3.980 ( -0.019 0.900 0.000) 0.900 3.999 ( 0.154 0.316 0.000) 0.352 4.025 ( 0.870 0.724 0.000) 1.132 4.073 ( 1.002 0.496 0.000) 1.118 4.345 ( -0.537 -0.648 0.000) 0.842 4.361 ( -0.981 -1.553 0.000) 1.838 4.375 ( -1.177 -1.484 0.000) 1.895 4.385 ( -1.509 -2.155 0.000) 2.631 4.884 ( -0.600 1.807 0.000) 1.904 4.916 ( 0.527 0.742 0.000) 0.910 4.982 ( 1.041 0.790 0.000) 1.307 5.062 ( 2.046 0.590 0.000) 2.129 5.706 ( -0.779 -1.046 0.000) 1.304 5.708 ( -0.831 -1.113 0.000) 1.389 5.832 ( -0.836 -1.069 0.000) 1.357 5.978 ( -4.312 -5.434 0.000) 6.937 7.409 ( -0.619 1.023 0.000) 1.196 7.437 ( 1.301 -0.289 0.000) 1.333 7.479 ( -0.842 0.284 0.000) 0.889 7.558 ( -1.507 0.985 0.000) 1.800 7.594 ( 1.170 0.299 0.000) 1.207 7.601 ( 0.978 0.722 0.000) 1.216 7.712 ( 0.326 1.358 0.000) 1.396 7.854 ( -0.081 -2.844 0.000) 2.845 9.445 ( -1.845 -2.435 0.000) 3.055 9.447 ( -1.790 -2.489 0.000) 3.066 ======================= Grid point 10 (7/16) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -4.102 7.105 0.000) 8.204 0.635 ( -0.636 1.102 0.000) 1.272 0.683 ( -0.982 1.700 0.000) 1.963 0.721 ( 0.368 -0.638 0.000) 0.736 0.758 ( -1.036 1.795 0.000) 2.073 0.810 ( -3.367 5.832 0.000) 6.735 0.820 ( -1.149 1.990 0.000) 2.297 0.861 ( -0.862 1.492 0.000) 1.723 0.908 ( 0.915 -1.584 0.000) 1.829 0.930 ( -0.098 0.169 0.000) 0.195 0.931 ( 1.048 -1.815 0.000) 2.096 0.947 ( -2.195 3.802 0.000) 4.391 1.000 ( 0.732 -1.268 0.000) 1.464 1.085 ( -0.698 1.209 0.000) 1.396 1.114 ( 2.608 -4.517 0.000) 5.216 1.159 ( 1.271 -2.202 0.000) 2.542 1.178 ( 0.394 -0.682 0.000) 0.787 1.239 ( 1.343 -2.326 0.000) 2.685 1.244 ( 0.184 -0.319 0.000) 0.368 1.293 ( 0.193 -0.334 0.000) 0.386 1.317 ( -0.410 0.711 0.000) 0.820 1.318 ( -1.914 3.314 0.000) 3.827 1.356 ( -0.994 1.721 0.000) 1.988 1.372 ( 0.837 -1.449 0.000) 1.674 1.635 ( -0.991 1.716 0.000) 1.981 1.693 ( -0.320 0.553 0.000) 0.639 1.695 ( -0.212 0.368 0.000) 0.425 1.756 ( 0.518 -0.897 0.000) 1.036 1.860 ( 0.953 -1.650 0.000) 1.906 1.878 ( 0.837 -1.449 0.000) 1.674 1.975 ( -0.020 0.035 0.000) 0.041 1.976 ( -0.627 1.086 0.000) 1.254 1.998 ( -0.250 0.433 0.000) 0.500 2.010 ( -0.220 0.382 0.000) 0.441 2.015 ( -0.150 0.259 0.000) 0.299 2.048 ( 0.629 -1.090 0.000) 1.258 2.672 ( -0.330 0.571 0.000) 0.659 2.692 ( 0.127 -0.221 0.000) 0.255 2.884 ( 0.056 -0.096 0.000) 0.111 2.885 ( -0.299 0.518 0.000) 0.598 2.897 ( 0.385 -0.667 0.000) 0.770 2.898 ( -0.673 1.166 0.000) 1.347 2.925 ( -0.184 0.319 0.000) 0.368 2.935 ( -0.362 0.627 0.000) 0.724 3.013 ( 0.120 -0.208 0.000) 0.240 3.020 ( 0.365 -0.633 0.000) 0.731 3.175 ( -0.273 0.473 0.000) 0.546 3.177 ( -0.268 0.464 0.000) 0.536 3.298 ( 0.454 -0.786 0.000) 0.907 3.299 ( -0.590 1.021 0.000) 1.179 3.303 ( -0.725 1.256 0.000) 1.450 3.306 ( 0.479 -0.829 0.000) 0.957 3.384 ( 0.640 -1.108 0.000) 1.279 3.392 ( 0.653 -1.131 0.000) 1.306 3.635 ( -0.156 0.270 0.000) 0.312 3.652 ( -0.295 0.510 0.000) 0.589 3.684 ( 0.079 -0.138 0.000) 0.159 3.698 ( 0.293 -0.507 0.000) 0.586 3.985 ( -0.488 0.846 0.000) 0.977 4.002 ( -0.271 0.469 0.000) 0.541 4.039 ( 0.180 -0.312 0.000) 0.360 4.085 ( 0.281 -0.487 0.000) 0.563 4.337 ( 0.047 -0.081 0.000) 0.094 4.344 ( 0.299 -0.517 0.000) 0.597 4.353 ( 0.263 -0.455 0.000) 0.525 4.357 ( 0.459 -0.796 0.000) 0.919 4.889 ( -1.013 1.755 0.000) 2.027 4.924 ( -0.652 1.129 0.000) 1.304 4.997 ( 0.537 -0.930 0.000) 1.074 5.086 ( 0.560 -0.969 0.000) 1.119 5.692 ( 0.181 -0.314 0.000) 0.363 5.693 ( 0.196 -0.339 0.000) 0.391 5.824 ( -0.044 0.076 0.000) 0.088 5.900 ( 0.951 -1.648 0.000) 1.903 7.408 ( -0.550 0.953 0.000) 1.100 7.455 ( 0.153 -0.265 0.000) 0.306 7.465 ( -0.230 0.398 0.000) 0.460 7.548 ( -0.668 1.156 0.000) 1.335 7.607 ( 0.429 -0.743 0.000) 0.858 7.618 ( -1.592 2.758 0.000) 3.184 7.720 ( 0.267 -0.463 0.000) 0.535 7.836 ( 1.699 -2.943 0.000) 3.398 9.413 ( 0.417 -0.723 0.000) 0.835 9.415 ( 0.465 -0.805 0.000) 0.929 ======================= Grid point 17 (8/16) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.885 1.533 0.000) 1.770 0.674 ( 3.279 5.679 0.000) 6.557 0.710 ( 0.787 1.364 0.000) 1.575 0.737 ( 0.135 0.233 0.000) 0.269 0.779 ( 0.927 1.606 0.000) 1.854 0.858 ( 3.532 6.118 0.000) 7.064 0.859 ( -0.308 -0.534 0.000) 0.616 0.869 ( 2.145 3.714 0.000) 4.289 0.872 ( -0.533 -0.923 0.000) 1.066 0.930 ( -0.314 -0.545 0.000) 0.629 0.969 ( 2.688 4.656 0.000) 5.376 0.982 ( -1.958 -3.391 0.000) 3.916 1.032 ( 1.084 1.878 0.000) 2.168 1.033 ( -1.903 -3.296 0.000) 3.806 1.079 ( 1.064 1.844 0.000) 2.129 1.096 ( 0.388 0.673 0.000) 0.777 1.154 ( -0.990 -1.715 0.000) 1.981 1.216 ( -0.161 -0.279 0.000) 0.322 1.242 ( -1.040 -1.802 0.000) 2.081 1.291 ( 0.202 0.350 0.000) 0.404 1.331 ( -0.128 -0.221 0.000) 0.256 1.350 ( -0.960 -1.663 0.000) 1.920 1.360 ( 0.843 1.460 0.000) 1.686 1.373 ( 0.395 0.684 0.000) 0.790 1.665 ( 1.240 2.147 0.000) 2.479 1.700 ( -0.159 -0.275 0.000) 0.318 1.703 ( 0.748 1.296 0.000) 1.496 1.740 ( -0.632 -1.094 0.000) 1.263 1.835 ( -0.721 -1.248 0.000) 1.441 1.854 ( -0.357 -0.619 0.000) 0.714 1.974 ( -0.376 -0.652 0.000) 0.753 1.994 ( 0.541 0.938 0.000) 1.083 2.012 ( 0.216 0.374 0.000) 0.432 2.015 ( 0.341 0.591 0.000) 0.683 2.017 ( 0.240 0.415 0.000) 0.479 2.026 ( -0.610 -1.056 0.000) 1.220 2.683 ( -0.009 -0.016 0.000) 0.018 2.686 ( 0.004 0.006 0.000) 0.007 2.885 ( -0.189 -0.327 0.000) 0.378 2.888 ( -0.197 -0.340 0.000) 0.393 2.891 ( 0.677 1.173 0.000) 1.355 2.913 ( 0.955 1.654 0.000) 1.909 2.928 ( -0.099 -0.172 0.000) 0.199 2.945 ( 0.146 0.252 0.000) 0.291 3.007 ( 0.160 0.277 0.000) 0.320 3.012 ( -0.101 -0.175 0.000) 0.202 3.180 ( 0.457 0.791 0.000) 0.914 3.181 ( 0.397 0.688 0.000) 0.794 3.287 ( -0.485 -0.840 0.000) 0.970 3.298 ( -0.981 -1.699 0.000) 1.961 3.320 ( 0.389 0.674 0.000) 0.778 3.331 ( 0.502 0.870 0.000) 1.005 3.361 ( -0.607 -1.052 0.000) 1.214 3.369 ( -0.678 -1.174 0.000) 1.356 3.639 ( 0.019 0.034 0.000) 0.039 3.660 ( 0.290 0.502 0.000) 0.580 3.685 ( -0.095 -0.164 0.000) 0.189 3.686 ( -0.035 -0.061 0.000) 0.071 4.000 ( 0.437 0.757 0.000) 0.875 4.007 ( 0.195 0.338 0.000) 0.390 4.032 ( -0.013 -0.022 0.000) 0.025 4.077 ( -0.015 -0.027 0.000) 0.031 4.336 ( -0.046 -0.080 0.000) 0.092 4.338 ( -0.260 -0.450 0.000) 0.520 4.347 ( -0.532 -0.922 0.000) 1.064 4.347 ( -0.683 -1.184 0.000) 1.367 4.924 ( 0.740 1.282 0.000) 1.480 4.933 ( 0.539 0.933 0.000) 1.078 4.981 ( -0.418 -0.724 0.000) 0.835 5.069 ( 0.058 0.100 0.000) 0.115 5.688 ( -0.265 -0.459 0.000) 0.530 5.689 ( -0.297 -0.514 0.000) 0.594 5.826 ( 0.399 0.691 0.000) 0.798 5.880 ( -1.957 -3.389 0.000) 3.914 7.426 ( 0.067 0.115 0.000) 0.133 7.445 ( 0.755 1.307 0.000) 1.509 7.474 ( -0.461 -0.798 0.000) 0.921 7.567 ( 0.081 0.140 0.000) 0.162 7.595 ( -0.051 -0.089 0.000) 0.102 7.661 ( 2.287 3.962 0.000) 4.575 7.725 ( -0.148 -0.257 0.000) 0.297 7.778 ( -2.123 -3.676 0.000) 4.245 9.405 ( -0.628 -1.088 0.000) 1.256 9.406 ( -0.656 -1.137 0.000) 1.312 ======================= Grid point 55 (9/16) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.185 ( 0.000 0.000 9.663) 9.663 0.185 ( 0.000 -0.000 9.663) 9.663 0.303 ( -0.000 0.000 2.897) 2.897 0.359 ( 0.000 0.000 -2.490) 2.490 0.362 ( 0.000 0.000 -8.750) 8.750 0.362 ( 0.000 -0.000 -8.750) 8.750 0.421 ( -0.000 0.000 21.156) 21.156 0.759 ( 0.000 0.000 7.059) 7.059 0.759 ( -0.000 0.000 7.059) 7.059 0.774 ( 0.000 0.000 -15.127) 15.127 0.877 ( -0.000 0.000 -4.713) 4.713 0.877 ( 0.000 -0.000 -4.713) 4.713 0.921 ( 0.000 0.000 0.075) 0.075 0.921 ( 0.000 0.000 0.075) 0.075 0.927 ( 0.000 0.000 -0.473) 0.473 0.927 ( 0.000 -0.000 -0.473) 0.473 1.231 ( -0.000 0.000 1.485) 1.485 1.231 ( -0.000 -0.000 1.485) 1.485 1.264 ( 0.000 -0.000 -1.794) 1.794 1.264 ( 0.000 -0.000 -1.794) 1.794 1.287 ( -0.000 -0.000 1.033) 1.033 1.287 ( 0.000 -0.000 1.033) 1.033 1.302 ( -0.000 0.000 -0.306) 0.306 1.302 ( 0.000 0.000 -0.306) 0.306 1.546 ( 0.000 -0.000 0.438) 0.438 1.571 ( 0.000 0.000 -1.635) 1.635 1.801 ( -0.000 0.000 6.986) 6.986 1.836 ( -0.000 -0.000 0.398) 0.398 1.875 ( -0.000 0.000 1.906) 1.906 1.905 ( 0.000 -0.000 0.483) 0.483 1.915 ( 0.000 0.000 -0.474) 0.474 1.991 ( 0.000 0.000 -6.579) 6.579 1.998 ( -0.000 0.000 0.835) 0.835 1.998 ( -0.000 -0.000 0.835) 0.835 2.015 ( 0.000 0.000 -0.802) 0.802 2.015 ( -0.000 -0.000 -0.802) 0.802 2.701 ( 0.000 0.000 0.378) 0.378 2.701 ( -0.000 0.000 0.378) 0.378 2.709 ( 0.000 0.000 -0.449) 0.449 2.709 ( -0.000 0.000 -0.449) 0.449 2.944 ( 0.000 -0.000 0.150) 0.150 2.944 ( 0.000 0.000 0.150) 0.150 2.947 ( 0.000 0.000 -0.081) 0.081 2.947 ( 0.000 0.000 -0.081) 0.081 2.984 ( 0.000 -0.000 3.326) 3.326 3.052 ( 0.000 0.000 -3.154) 3.154 3.071 ( -0.000 -0.000 0.166) 0.166 3.074 ( -0.000 0.000 -0.165) 0.165 3.375 ( 0.000 0.000 0.013) 0.013 3.375 ( 0.000 -0.000 0.013) 0.013 3.375 ( 0.000 0.000 -0.032) 0.032 3.375 ( -0.000 0.000 -0.032) 0.032 3.486 ( 0.000 0.000 0.741) 0.741 3.499 ( 0.000 0.000 -0.572) 0.572 3.649 ( 0.000 0.000 0.206) 0.206 3.649 ( -0.000 -0.000 0.206) 0.206 3.653 ( -0.000 -0.000 -0.189) 0.189 3.653 ( 0.000 -0.000 -0.189) 0.189 3.969 ( -0.000 -0.000 0.711) 0.711 3.969 ( -0.000 -0.000 0.711) 0.711 3.984 ( 0.000 0.000 -0.744) 0.744 3.984 ( 0.000 0.000 -0.744) 0.744 4.447 ( 0.000 -0.000 0.226) 0.226 4.452 ( 0.000 -0.000 -0.232) 0.232 4.501 ( 0.000 0.000 0.993) 0.993 4.522 ( 0.000 -0.000 -0.976) 0.976 4.866 ( 0.000 -0.000 0.974) 0.974 4.866 ( 0.000 -0.000 0.974) 0.974 4.886 ( 0.000 0.000 -0.947) 0.947 4.886 ( 0.000 -0.000 -0.947) 0.947 5.777 ( 0.000 0.000 0.070) 0.070 5.779 ( 0.000 0.000 -0.075) 0.075 6.374 ( 0.000 -0.000 0.312) 0.312 6.380 ( 0.000 0.000 -0.304) 0.304 7.421 ( -0.000 0.000 1.594) 1.594 7.421 ( 0.000 0.000 1.594) 1.594 7.461 ( 0.000 0.000 -2.490) 2.490 7.461 ( -0.000 0.000 -2.490) 2.490 7.600 ( 0.000 -0.000 2.412) 2.412 7.600 ( 0.000 0.000 2.412) 2.412 7.639 ( 0.000 -0.000 -1.515) 1.515 7.639 ( 0.000 0.000 -1.515) 1.515 9.611 ( 0.000 0.000 0.195) 0.195 9.615 ( 0.000 -0.000 -0.195) 0.195 ======================= Grid point 56 (10/16) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 5.882 3.396 6.874) 9.663 0.337 ( 7.751 4.475 6.775) 11.225 0.410 ( 6.203 3.581 -0.676) 7.195 0.422 ( 5.645 3.259 -4.105) 7.703 0.459 ( 6.321 3.649 -2.989) 7.887 0.479 ( 5.940 3.429 -7.940) 10.492 0.578 ( 11.442 6.606 12.723) 18.342 0.768 ( 4.183 2.415 2.575) 5.473 0.772 ( 0.975 0.563 6.636) 6.731 0.858 ( 3.483 2.011 -5.168) 6.549 0.879 ( -0.106 -0.061 -3.979) 3.980 0.919 ( 0.026 0.015 0.286) 0.287 0.922 ( 0.634 0.366 -0.254) 0.776 0.930 ( 0.408 0.235 -0.981) 1.089 0.935 ( 1.206 0.697 -1.693) 2.192 0.986 ( 3.626 2.093 -9.009) 9.934 1.238 ( 0.540 0.312 1.329) 1.468 1.258 ( -0.338 -0.195 2.018) 2.056 1.263 ( -0.065 -0.037 -0.913) 0.916 1.289 ( 1.451 0.838 -1.249) 2.090 1.291 ( 0.228 0.132 0.519) 0.582 1.302 ( 0.231 0.133 0.068) 0.275 1.304 ( 0.127 0.073 -0.521) 0.541 1.335 ( 3.450 1.992 -4.347) 5.896 1.559 ( 1.012 0.584 0.643) 1.334 1.588 ( 1.348 0.778 -1.902) 2.458 1.795 ( -0.497 -0.287 5.756) 5.784 1.830 ( -0.871 -0.503 0.952) 1.384 1.862 ( -0.556 -0.321 0.450) 0.784 1.888 ( -3.206 -1.851 0.400) 3.723 1.924 ( 1.388 0.801 0.375) 1.646 1.932 ( 1.282 0.740 -0.435) 1.543 1.993 ( -0.361 -0.208 0.764) 0.870 2.009 ( -0.521 -0.301 -0.686) 0.912 2.018 ( 1.023 0.591 1.656) 2.034 2.064 ( 0.627 0.362 -2.885) 2.975 2.695 ( -0.393 -0.227 0.464) 0.649 2.706 ( -0.281 -0.162 -0.523) 0.616 2.729 ( 2.177 1.257 0.353) 2.538 2.737 ( 2.168 1.252 -0.495) 2.552 2.939 ( -0.387 -0.224 0.231) 0.503 2.940 ( -1.098 -0.634 1.878) 2.266 2.943 ( -0.296 -0.171 -0.172) 0.383 2.957 ( 0.799 0.461 -0.163) 0.937 2.970 ( 0.447 0.258 0.359) 0.629 3.009 ( -2.783 -1.607 -2.750) 4.230 3.086 ( 1.159 0.669 0.097) 1.342 3.088 ( 1.060 0.612 -0.094) 1.227 3.362 ( -0.960 -0.554 0.036) 1.110 3.363 ( -0.932 -0.538 -0.051) 1.078 3.378 ( 0.293 0.169 0.033) 0.340 3.380 ( 0.322 0.186 -0.096) 0.383 3.449 ( -2.822 -1.629 1.542) 3.605 3.457 ( -2.086 -1.204 0.173) 2.415 3.645 ( -0.237 -0.137 0.340) 0.437 3.652 ( -0.098 -0.056 -0.328) 0.347 3.656 ( 0.577 0.333 0.388) 0.771 3.664 ( 0.747 0.431 -0.318) 0.919 3.971 ( 0.130 0.075 0.717) 0.732 3.986 ( 0.123 0.071 -0.748) 0.761 3.992 ( 1.327 0.766 1.127) 1.902 4.008 ( 1.636 0.945 -0.575) 1.975 4.413 ( -1.805 -1.042 1.856) 2.790 4.435 ( -1.303 -0.752 -0.603) 1.621 4.466 ( -2.444 -1.411 1.011) 2.998 4.487 ( -2.465 -1.423 -1.021) 3.024 4.868 ( 0.145 0.083 1.049) 1.062 4.889 ( 0.234 0.135 -1.023) 1.058 4.901 ( 2.494 1.440 1.169) 3.109 4.931 ( 3.075 1.775 -2.039) 4.095 5.762 ( -1.152 -0.665 0.078) 1.332 5.764 ( -1.144 -0.661 -0.082) 1.324 6.115 ( -10.458 -6.038 11.499) 16.675 6.252 ( -8.413 -4.857 -3.829) 10.442 7.418 ( -0.221 -0.127 1.554) 1.574 7.433 ( 0.950 0.548 1.880) 2.176 7.457 ( -0.325 -0.188 -2.401) 2.430 7.482 ( 1.484 0.857 -3.045) 3.493 7.591 ( -0.689 -0.398 2.297) 2.431 7.628 ( -0.835 -0.482 -1.447) 1.739 7.663 ( 3.784 2.185 4.866) 6.539 7.783 ( 4.682 2.703 -8.078) 9.720 9.574 ( -2.698 -1.557 0.078) 3.116 9.577 ( -2.819 -1.628 -0.175) 3.260 ======================= Grid point 57 (11/16) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 5.358 3.094 4.993) 7.950 0.527 ( 7.494 4.327 3.052) 9.176 0.536 ( 4.580 2.644 -6.373) 8.281 0.586 ( 4.059 2.344 -2.551) 5.336 0.594 ( 5.982 3.454 0.824) 6.956 0.615 ( 5.490 3.170 -1.218) 6.455 0.799 ( 1.006 0.581 5.138) 5.268 0.857 ( 7.891 4.556 4.124) 10.001 0.868 ( -0.308 -0.178 -2.061) 2.091 0.898 ( 0.621 0.359 1.168) 1.370 0.928 ( 0.712 0.411 0.768) 1.126 0.932 ( 4.061 2.344 0.856) 4.766 0.951 ( 3.061 1.767 1.800) 3.966 0.956 ( 1.582 0.913 -1.995) 2.704 1.002 ( 5.078 2.932 -3.485) 6.821 1.048 ( 2.354 1.359 -6.824) 7.346 1.239 ( -0.618 -0.357 1.611) 1.762 1.253 ( 0.620 0.358 0.962) 1.199 1.261 ( -0.163 -0.094 0.362) 0.409 1.285 ( -0.796 -0.460 -2.979) 3.118 1.297 ( 0.241 0.139 -0.112) 0.300 1.305 ( -0.101 -0.059 -0.797) 0.805 1.325 ( 0.525 0.303 3.284) 3.339 1.390 ( 0.999 0.577 -3.759) 3.932 1.591 ( 1.419 0.819 0.945) 1.891 1.628 ( 1.592 0.919 -2.333) 2.970 1.778 ( -2.034 -1.174 2.754) 3.620 1.780 ( -1.022 -0.590 2.429) 2.700 1.861 ( 0.503 0.290 0.191) 0.611 1.871 ( 0.549 0.317 -0.551) 0.840 1.962 ( 1.121 0.647 0.029) 1.294 1.968 ( 1.110 0.641 -0.532) 1.388 1.985 ( 0.095 0.055 0.680) 0.689 1.994 ( -0.332 -0.191 -0.198) 0.431 2.028 ( -0.276 -0.159 1.567) 1.599 2.061 ( -0.527 -0.304 -1.616) 1.726 2.684 ( -0.511 -0.295 0.601) 0.842 2.697 ( -0.421 -0.243 -0.641) 0.804 2.797 ( 3.081 1.779 0.182) 3.562 2.805 ( 2.971 1.715 -0.592) 3.481 2.915 ( -0.651 -0.376 0.969) 1.226 2.928 ( -0.446 -0.258 0.300) 0.596 2.934 ( -0.405 -0.234 -0.261) 0.535 2.939 ( -1.882 -1.086 -1.270) 2.517 2.986 ( 1.088 0.628 0.119) 1.262 2.996 ( 1.021 0.590 -0.838) 1.446 3.123 ( 1.694 0.978 0.021) 1.957 3.123 ( 1.755 1.013 -0.012) 2.027 3.330 ( -1.551 -0.895 0.068) 1.792 3.332 ( -1.535 -0.886 -0.078) 1.774 3.375 ( -2.315 -1.336 1.074) 2.880 3.385 ( -0.580 -0.335 -0.203) 0.699 3.393 ( -0.030 -0.017 0.148) 0.152 3.397 ( -1.886 -1.089 -0.005) 2.177 3.639 ( -0.208 -0.120 0.424) 0.487 3.648 ( -0.212 -0.122 -0.414) 0.481 3.674 ( 0.771 0.445 0.539) 1.040 3.684 ( 0.800 0.462 -0.413) 1.011 3.975 ( 0.210 0.121 0.656) 0.699 3.989 ( 0.106 0.061 -0.684) 0.695 4.026 ( 1.379 0.796 1.629) 2.278 4.050 ( 1.563 0.902 -0.733) 1.948 4.373 ( -1.463 -0.845 1.213) 2.079 4.393 ( -1.969 -1.137 -0.652) 2.365 4.405 ( -2.152 -1.242 0.649) 2.568 4.420 ( -2.598 -1.500 -0.766) 3.096 4.873 ( 0.244 0.141 1.094) 1.130 4.895 ( 0.219 0.126 -1.073) 1.103 4.969 ( 2.735 1.579 1.680) 3.577 5.011 ( 3.010 1.738 -2.378) 4.211 5.728 ( -1.453 -0.839 0.067) 1.679 5.729 ( -1.478 -0.853 -0.079) 1.709 5.936 ( -4.924 -2.843 6.461) 8.607 6.048 ( -7.331 -4.233 -4.451) 9.564 7.412 ( -0.201 -0.116 1.418) 1.437 7.447 ( -0.413 -0.238 -2.117) 2.170 7.461 ( 1.174 0.678 2.409) 2.764 7.523 ( 1.640 0.947 -3.840) 4.281 7.571 ( -0.854 -0.493 1.959) 2.193 7.603 ( -1.111 -0.641 -1.256) 1.796 7.741 ( 2.300 1.328 5.164) 5.807 7.839 ( 0.754 0.436 -4.650) 4.731 9.495 ( -3.343 -1.930 -0.019) 3.860 9.496 ( -3.320 -1.917 -0.110) 3.836 ======================= Grid point 58 (12/16) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 2.450 1.415 4.023) 4.918 0.619 ( 1.821 1.052 -5.714) 6.089 0.658 ( 3.090 1.784 4.291) 5.580 0.674 ( 0.903 0.522 1.262) 1.637 0.704 ( 1.550 0.895 -1.644) 2.431 0.731 ( 6.272 3.621 -2.272) 7.590 0.821 ( 0.771 0.445 4.082) 4.178 0.869 ( -1.083 -0.626 2.405) 2.711 0.879 ( 0.783 0.452 -1.968) 2.166 0.918 ( -3.056 -1.765 -2.720) 4.455 0.940 ( -0.362 -0.209 0.071) 0.424 0.948 ( 0.661 0.382 2.048) 2.186 0.992 ( 1.014 0.585 -2.207) 2.498 1.000 ( 0.777 0.449 -5.308) 5.384 1.143 ( 3.369 1.945 3.274) 5.085 1.169 ( 4.984 2.877 0.797) 5.810 1.249 ( 1.460 0.843 -0.659) 1.810 1.256 ( -0.147 -0.085 0.901) 0.917 1.264 ( 0.216 0.125 0.460) 0.524 1.270 ( -0.336 -0.194 -3.325) 3.348 1.298 ( -0.226 -0.130 -0.472) 0.539 1.302 ( 0.099 0.057 -0.538) 0.549 1.319 ( -0.842 -0.486 5.311) 5.400 1.392 ( -0.610 -0.352 -2.103) 2.218 1.620 ( 0.740 0.427 1.097) 1.390 1.657 ( 0.642 0.371 -2.355) 2.469 1.733 ( -1.133 -0.654 2.815) 3.104 1.765 ( -0.479 -0.276 -0.393) 0.678 1.876 ( 0.429 0.248 0.071) 0.500 1.885 ( 0.358 0.207 -0.715) 0.826 1.963 ( -0.241 -0.139 0.007) 0.279 1.968 ( -0.359 -0.207 -0.460) 0.619 2.006 ( 0.727 0.420 0.353) 0.911 2.009 ( 0.673 0.388 0.066) 0.780 2.015 ( -0.421 -0.243 1.579) 1.652 2.048 ( -0.395 -0.228 -1.506) 1.573 2.674 ( -0.241 -0.139 0.675) 0.730 2.688 ( -0.213 -0.123 -0.706) 0.747 2.857 ( 1.175 0.678 -0.347) 1.400 2.862 ( 1.265 0.730 -0.780) 1.656 2.909 ( 0.170 0.098 1.148) 1.165 2.919 ( -0.197 -0.114 0.321) 0.394 2.920 ( 0.097 0.056 0.130) 0.172 2.926 ( -0.189 -0.109 -0.293) 0.365 3.007 ( 0.516 0.298 -0.166) 0.618 3.015 ( 0.439 0.253 -0.827) 0.970 3.162 ( 1.147 0.662 0.055) 1.325 3.163 ( 1.134 0.655 -0.040) 1.310 3.295 ( -1.046 -0.604 0.058) 1.209 3.296 ( -1.082 -0.625 -0.068) 1.252 3.322 ( -1.290 -0.745 0.705) 1.648 3.330 ( -1.769 -1.021 -0.108) 2.045 3.397 ( 0.186 0.108 0.168) 0.273 3.401 ( 0.224 0.129 -0.197) 0.325 3.636 ( -0.063 -0.037 0.367) 0.374 3.643 ( -0.125 -0.072 -0.351) 0.379 3.689 ( 0.364 0.210 0.520) 0.668 3.699 ( 0.333 0.193 -0.388) 0.547 3.980 ( 0.122 0.070 0.510) 0.529 3.991 ( 0.019 0.011 -0.537) 0.538 4.054 ( 0.706 0.407 1.484) 1.693 4.079 ( 0.681 0.393 -0.896) 1.192 4.346 ( -0.627 -0.362 0.486) 0.872 4.354 ( -0.898 -0.518 -0.272) 1.072 4.365 ( -0.944 -0.545 0.208) 1.110 4.372 ( -1.148 -0.663 -0.333) 1.367 4.878 ( 0.133 0.077 1.016) 1.028 4.899 ( 0.069 0.040 -1.001) 1.005 5.020 ( 1.154 0.666 1.946) 2.359 5.065 ( 1.192 0.688 -2.360) 2.732 5.700 ( -0.648 -0.374 0.020) 0.749 5.701 ( -0.676 -0.390 -0.052) 0.782 5.858 ( -1.445 -0.834 2.934) 3.375 5.916 ( -3.023 -1.745 -2.591) 4.347 7.409 ( -0.049 -0.028 1.243) 1.244 7.439 ( -0.194 -0.112 -1.765) 1.779 7.484 ( 0.515 0.297 2.774) 2.837 7.553 ( 0.684 0.395 -4.237) 4.310 7.555 ( -0.367 -0.212 1.564) 1.620 7.581 ( -0.537 -0.310 -1.038) 1.209 7.777 ( 0.695 0.401 4.115) 4.193 7.845 ( -0.019 -0.011 -2.727) 2.727 9.432 ( -1.466 -0.847 0.025) 1.693 9.433 ( -1.471 -0.849 -0.103) 1.702 ======================= Grid point 63 (13/16) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 4.196 7.268 4.751) 9.643 0.466 ( 4.135 7.161 2.769) 8.721 0.524 ( 3.631 6.289 -5.219) 8.942 0.542 ( 3.037 5.261 -1.749) 6.322 0.567 ( 3.398 5.886 -1.033) 6.874 0.586 ( 4.111 7.120 -1.777) 8.411 0.772 ( 4.166 7.215 6.617) 10.640 0.809 ( 2.534 4.390 6.199) 8.008 0.873 ( 2.329 4.033 0.263) 4.665 0.881 ( 0.970 1.680 0.737) 2.075 0.900 ( 1.119 1.938 -1.999) 3.000 0.910 ( 0.442 0.765 -0.163) 0.899 0.930 ( 0.212 0.367 1.860) 1.908 0.955 ( 1.076 1.864 -2.008) 2.944 0.983 ( 1.830 3.169 -3.754) 5.242 1.026 ( 0.836 1.449 -7.707) 7.886 1.240 ( -0.795 -1.377 2.637) 3.079 1.252 ( 0.118 0.204 0.558) 0.605 1.267 ( 0.068 0.117 0.568) 0.584 1.275 ( 0.239 0.415 -1.583) 1.653 1.288 ( -0.468 -0.811 -0.652) 1.141 1.308 ( 0.024 0.041 -1.086) 1.087 1.344 ( 1.132 1.960 1.037) 2.490 1.377 ( 0.963 1.667 -3.704) 4.175 1.583 ( 0.912 1.580 0.842) 2.009 1.617 ( 0.995 1.724 -2.208) 2.973 1.783 ( -0.444 -0.770 3.342) 3.459 1.795 ( -1.453 -2.517 2.619) 3.913 1.858 ( 0.034 0.059 -0.062) 0.092 1.862 ( -0.162 -0.281 -0.178) 0.370 1.953 ( 0.959 1.660 0.158) 1.924 1.960 ( 0.914 1.583 -0.441) 1.880 1.992 ( 0.011 0.019 0.811) 0.811 2.003 ( -0.077 -0.134 -0.345) 0.378 2.024 ( -0.133 -0.230 1.475) 1.498 2.058 ( -0.494 -0.856 -1.802) 2.055 2.691 ( -0.191 -0.331 0.240) 0.451 2.696 ( -0.285 -0.493 -0.214) 0.608 2.781 ( 1.848 3.200 -0.116) 3.697 2.782 ( 1.676 2.903 -0.256) 3.362 2.919 ( -0.515 -0.892 0.990) 1.429 2.929 ( -0.482 -0.834 0.055) 0.965 2.940 ( -0.101 -0.176 0.065) 0.213 2.960 ( -1.125 -1.948 -1.674) 2.804 2.975 ( 0.489 0.848 0.130) 0.987 2.984 ( 0.503 0.870 -0.709) 1.230 3.113 ( 1.013 1.754 0.011) 2.025 3.113 ( 0.960 1.663 -0.006) 1.921 3.344 ( -0.664 -1.151 0.040) 1.329 3.345 ( -0.623 -1.079 -0.078) 1.249 3.381 ( 0.028 0.049 0.024) 0.061 3.382 ( -0.076 -0.132 -0.009) 0.152 3.398 ( -1.506 -2.608 1.392) 3.318 3.412 ( -1.614 -2.795 -0.179) 3.233 3.646 ( 0.026 0.044 0.181) 0.188 3.647 ( -0.085 -0.148 0.180) 0.248 3.670 ( 0.388 0.671 0.021) 0.775 3.674 ( 0.353 0.612 -0.257) 0.752 3.976 ( 0.235 0.407 0.628) 0.785 3.989 ( 0.156 0.270 -0.467) 0.561 4.017 ( 0.717 1.241 1.389) 1.996 4.037 ( 0.871 1.508 -0.646) 1.858 4.383 ( -0.909 -1.574 1.459) 2.331 4.406 ( -1.112 -1.926 -0.757) 2.349 4.418 ( -1.445 -2.503 0.843) 3.011 4.437 ( -1.647 -2.853 -0.895) 3.414 4.881 ( 0.476 0.825 0.899) 1.310 4.896 ( 0.363 0.629 -0.329) 0.798 4.949 ( 1.440 2.494 0.842) 3.000 4.981 ( 1.595 2.763 -2.189) 3.869 5.737 ( -0.873 -1.512 0.075) 1.747 5.739 ( -0.882 -1.527 -0.082) 1.766 5.971 ( -3.469 -6.009 7.831) 10.463 6.098 ( -4.695 -8.132 -4.730) 10.514 7.420 ( 0.130 0.225 1.430) 1.453 7.440 ( 0.099 0.172 1.268) 1.284 7.462 ( 0.281 0.486 -1.256) 1.375 7.502 ( 0.572 0.990 -3.535) 3.715 7.589 ( 0.046 0.080 1.708) 1.711 7.613 ( -0.283 -0.490 -0.363) 0.672 7.722 ( 1.389 2.406 4.699) 5.459 7.825 ( 0.418 0.724 -5.471) 5.534 9.517 ( -1.990 -3.448 -0.049) 3.981 9.518 ( -2.051 -3.553 -0.088) 4.103 ======================= Grid point 64 (14/16) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 1.911 7.242 3.121) 8.114 0.614 ( 3.662 4.753 -2.674) 6.569 0.629 ( 2.671 3.751 1.222) 4.764 0.663 ( 4.053 4.780 -1.842) 6.532 0.694 ( 1.238 5.490 0.926) 5.704 0.716 ( 1.727 5.818 -0.962) 6.144 0.826 ( 0.939 1.353 3.506) 3.873 0.873 ( 0.471 -0.615 -0.548) 0.949 0.895 ( 1.597 0.347 0.360) 1.673 0.900 ( -0.910 1.728 -0.662) 2.062 0.939 ( 0.955 0.059 1.707) 1.957 0.963 ( -1.026 0.477 -1.064) 1.553 0.979 ( 0.106 0.613 -2.102) 2.192 0.992 ( 1.706 1.110 -2.518) 3.237 1.082 ( 5.038 2.746 0.523) 5.762 1.088 ( 5.188 2.936 0.311) 5.969 1.220 ( 0.489 -1.176 2.144) 2.494 1.243 ( 0.156 -1.209 0.839) 1.480 1.266 ( -0.363 -0.164 -1.662) 1.709 1.273 ( -0.472 -0.294 -1.286) 1.401 1.292 ( 0.501 0.102 0.009) 0.511 1.300 ( -0.395 -0.503 -1.980) 2.081 1.370 ( -0.962 2.674 2.537) 3.809 1.404 ( 0.288 1.046 -0.895) 1.407 1.619 ( 0.834 1.831 0.847) 2.184 1.653 ( 0.867 1.360 -2.149) 2.687 1.744 ( -1.393 -1.695 2.527) 3.347 1.764 ( -0.472 -1.175 0.420) 1.334 1.859 ( 0.451 -0.632 0.046) 0.778 1.866 ( 0.824 -0.762 -0.520) 1.237 1.974 ( -0.319 0.594 0.048) 0.676 1.981 ( -0.420 0.627 -0.693) 1.025 2.001 ( 0.350 0.833 0.558) 1.062 2.005 ( 0.130 0.636 0.197) 0.679 2.014 ( 0.164 -0.425 1.215) 1.298 2.041 ( 0.132 -1.267 -1.357) 1.861 2.681 ( -0.528 -0.008 0.287) 0.601 2.688 ( -0.069 -0.425 -0.423) 0.604 2.846 ( 1.695 2.426 -0.040) 2.959 2.852 ( 1.789 2.663 -0.556) 3.256 2.906 ( -0.222 -0.473 0.608) 0.802 2.909 ( -0.003 -0.711 0.289) 0.768 2.934 ( -0.609 0.196 0.015) 0.640 2.936 ( -0.526 0.106 -0.145) 0.556 2.995 ( 0.816 0.254 -0.215) 0.881 3.002 ( 0.801 0.011 -0.854) 1.171 3.152 ( 1.162 1.601 0.058) 1.979 3.153 ( 1.172 1.625 -0.050) 2.004 3.316 ( -1.347 -0.269 0.109) 1.378 3.319 ( -1.355 -0.217 -0.121) 1.378 3.334 ( -1.686 -2.150 0.955) 2.895 3.346 ( -1.917 -2.453 -0.266) 3.124 3.384 ( 0.486 -0.706 0.163) 0.873 3.388 ( 0.533 -0.643 -0.166) 0.852 3.642 ( -0.338 0.263 0.401) 0.586 3.648 ( -0.114 0.230 -0.230) 0.345 3.682 ( 0.391 0.259 0.281) 0.547 3.688 ( 0.698 -0.023 -0.314) 0.766 3.985 ( -0.033 0.804 0.501) 0.948 3.995 ( 0.016 0.514 -0.422) 0.665 4.042 ( 0.877 0.506 1.442) 1.762 4.065 ( 0.960 0.424 -0.841) 1.345 4.352 ( -0.784 -0.961 0.661) 1.405 4.362 ( -1.094 -1.511 -0.112) 1.869 4.373 ( -1.094 -1.547 0.058) 1.896 4.380 ( -1.350 -1.987 -0.475) 2.449 4.894 ( -0.490 1.604 0.873) 1.891 4.910 ( -0.019 1.096 -0.650) 1.274 4.996 ( 1.605 0.707 1.590) 2.368 5.037 ( 2.048 0.671 -2.281) 3.138 5.706 ( -0.797 -1.062 0.039) 1.329 5.707 ( -0.823 -1.095 -0.057) 1.371 5.874 ( -2.020 -2.530 3.804) 4.995 5.946 ( -3.706 -4.653 -3.171) 6.741 7.422 ( -0.625 0.973 1.256) 1.707 7.446 ( 0.253 0.050 -0.377) 0.457 7.471 ( 0.313 0.258 0.916) 1.002 7.521 ( 1.170 -0.690 -3.288) 3.558 7.592 ( -1.003 2.225 1.094) 2.674 7.610 ( -0.643 1.286 -0.469) 1.513 7.755 ( 1.031 -0.249 3.663) 3.813 7.823 ( 0.507 -2.003 -3.012) 3.652 9.445 ( -1.822 -2.432 -0.004) 3.038 9.446 ( -1.789 -2.456 -0.084) 3.040 ======================= Grid point 65 (15/16) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -3.195 5.534 2.471) 6.851 0.676 ( -1.785 3.093 -3.609) 5.077 0.693 ( -0.847 1.467 4.918) 5.202 0.698 ( -0.898 1.556 1.303) 2.219 0.736 ( -1.163 2.014 -1.565) 2.803 0.792 ( -0.949 1.643 -2.338) 3.011 0.859 ( -0.764 1.323 -0.518) 1.613 0.867 ( 0.353 -0.611 -0.120) 0.716 0.884 ( -1.191 2.062 1.248) 2.689 0.914 ( 0.534 -0.924 1.647) 1.962 0.928 ( -1.961 3.396 -1.873) 4.346 0.955 ( 0.133 -0.231 1.916) 1.935 0.977 ( 0.601 -1.041 -3.048) 3.276 1.008 ( 0.444 -0.770 -4.574) 4.659 1.158 ( 0.381 -0.661 3.476) 3.559 1.175 ( 1.502 -2.601 1.248) 3.253 1.227 ( 1.333 -2.310 0.641) 2.743 1.239 ( 0.762 -1.321 1.719) 2.298 1.251 ( 0.238 -0.412 0.518) 0.703 1.264 ( 0.023 -0.040 -3.361) 3.362 1.291 ( 0.120 -0.208 -0.978) 1.007 1.296 ( 0.311 -0.539 -1.634) 1.749 1.373 ( -1.934 3.349 3.307) 5.088 1.410 ( -0.985 1.705 0.038) 1.969 1.641 ( -0.844 1.461 0.849) 1.889 1.671 ( -0.515 0.891 -1.940) 2.196 1.718 ( 0.345 -0.598 2.027) 2.141 1.749 ( 0.627 -1.085 -0.904) 1.545 1.860 ( 0.844 -1.463 0.180) 1.698 1.870 ( 0.799 -1.385 -0.680) 1.737 1.973 ( -0.528 0.915 -0.161) 1.069 1.973 ( -0.336 0.582 -0.193) 0.699 2.003 ( 0.240 -0.416 0.800) 0.933 2.015 ( -0.036 0.063 -0.146) 0.163 2.020 ( -0.290 0.503 0.705) 0.914 2.037 ( 0.356 -0.616 -1.012) 1.237 2.676 ( -0.150 0.260 0.350) 0.461 2.685 ( 0.081 -0.140 -0.566) 0.589 2.873 ( -0.498 0.863 -0.016) 0.997 2.882 ( -0.572 0.991 -0.782) 1.386 2.908 ( 0.107 -0.186 1.017) 1.039 2.911 ( 0.125 -0.216 0.549) 0.603 2.929 ( -0.194 0.336 0.232) 0.452 2.932 ( -0.326 0.565 -0.251) 0.699 3.005 ( 0.234 -0.405 -0.438) 0.641 3.010 ( 0.370 -0.641 -0.788) 1.081 3.175 ( -0.271 0.469 0.047) 0.544 3.176 ( -0.268 0.464 -0.034) 0.537 3.300 ( -0.617 1.069 0.112) 1.239 3.302 ( -0.690 1.196 -0.114) 1.385 3.305 ( 0.454 -0.786 0.443) 1.010 3.308 ( 0.470 -0.814 0.095) 0.944 3.385 ( 0.645 -1.118 0.169) 1.302 3.389 ( 0.652 -1.129 -0.211) 1.321 3.640 ( -0.215 0.372 0.435) 0.611 3.648 ( -0.280 0.486 -0.359) 0.666 3.688 ( 0.161 -0.279 0.386) 0.502 3.695 ( 0.264 -0.457 -0.326) 0.620 3.990 ( -0.466 0.808 0.424) 1.025 3.998 ( -0.360 0.624 -0.365) 0.808 4.054 ( 0.243 -0.421 1.334) 1.420 4.077 ( 0.297 -0.514 -0.903) 1.080 4.340 ( 0.100 -0.174 0.264) 0.332 4.344 ( 0.233 -0.403 -0.083) 0.473 4.352 ( 0.324 -0.561 0.043) 0.649 4.355 ( 0.428 -0.742 -0.190) 0.877 4.898 ( -0.931 1.613 0.865) 2.053 4.916 ( -0.745 1.291 -0.835) 1.708 5.016 ( 0.546 -0.946 1.935) 2.222 5.061 ( 0.552 -0.956 -2.316) 2.566 5.692 ( 0.181 -0.314 0.009) 0.362 5.692 ( 0.187 -0.323 -0.033) 0.375 5.844 ( 0.224 -0.388 1.885) 1.938 5.882 ( 0.720 -1.248 -1.720) 2.243 7.421 ( -0.597 1.033 1.213) 1.702 7.448 ( -0.468 0.811 -1.470) 1.743 7.477 ( 0.438 -0.759 2.193) 2.361 7.528 ( 0.666 -1.153 -2.553) 2.879 7.597 ( -1.420 2.460 0.291) 2.855 7.611 ( -1.647 2.852 -0.728) 3.373 7.761 ( 0.995 -1.723 3.202) 3.770 7.815 ( 1.534 -2.657 -2.150) 3.746 9.413 ( 0.426 -0.738 0.005) 0.852 9.414 ( 0.449 -0.779 -0.066) 0.901 ======================= Grid point 72 (16/16) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 2.231 3.864 1.910) 4.853 0.705 ( 1.735 3.006 -0.897) 3.585 0.706 ( 1.855 3.214 2.850) 4.679 0.735 ( 0.746 1.293 -0.380) 1.541 0.786 ( 1.005 1.741 1.209) 2.346 0.822 ( -0.293 -0.507 -0.794) 0.987 0.836 ( -0.861 -1.492 -1.523) 2.300 0.842 ( 2.904 5.030 -2.662) 6.390 0.934 ( 0.326 0.564 1.070) 1.253 0.937 ( 0.151 0.262 0.161) 0.342 0.947 ( -0.610 -1.057 -0.544) 1.337 0.961 ( -0.787 -1.363 -1.429) 2.126 0.982 ( 1.893 3.279 -0.459) 3.813 1.010 ( 1.440 2.495 -2.031) 3.525 1.112 ( -0.435 -0.753 1.048) 1.362 1.113 ( -0.478 -0.828 1.011) 1.391 1.207 ( 0.095 0.165 3.852) 3.856 1.223 ( -0.134 -0.231 1.048) 1.081 1.247 ( -0.947 -1.640 -0.003) 1.894 1.269 ( 0.264 0.458 -2.652) 2.704 1.284 ( -0.354 -0.613 -2.374) 2.477 1.290 ( -0.358 -0.620 -1.455) 1.621 1.419 ( 0.860 1.490 2.740) 3.235 1.430 ( 0.506 0.877 1.761) 2.031 1.664 ( 1.189 2.060 0.346) 2.404 1.685 ( 0.911 1.578 -1.529) 2.378 1.711 ( -0.786 -1.362 1.056) 1.894 1.732 ( -0.941 -1.630 -0.882) 2.079 1.838 ( -0.542 -0.939 0.366) 1.144 1.848 ( -0.382 -0.661 -0.552) 0.942 1.982 ( -0.268 -0.465 0.621) 0.821 1.988 ( 0.365 0.633 -0.285) 0.784 2.000 ( 0.108 0.187 -0.305) 0.373 2.009 ( -0.312 -0.540 -0.770) 0.991 2.028 ( 0.171 0.296 0.278) 0.440 2.028 ( 0.279 0.483 0.383) 0.676 2.681 ( -0.051 -0.088 -0.156) 0.186 2.682 ( -0.045 -0.078 -0.264) 0.279 2.888 ( 0.619 1.071 0.372) 1.292 2.892 ( 0.172 0.297 0.336) 0.480 2.904 ( 0.041 0.071 0.677) 0.682 2.908 ( 0.664 1.150 -0.208) 1.345 2.933 ( -0.050 -0.087 0.419) 0.431 2.941 ( 0.109 0.189 -0.390) 0.447 2.998 ( 0.044 0.076 -0.616) 0.623 3.000 ( -0.074 -0.127 -0.844) 0.857 3.180 ( 0.443 0.768 0.045) 0.888 3.181 ( 0.413 0.716 -0.035) 0.827 3.294 ( -0.628 -1.089 0.515) 1.358 3.299 ( -0.858 -1.487 0.018) 1.717 3.323 ( 0.422 0.731 0.264) 0.884 3.328 ( 0.482 0.835 -0.239) 0.993 3.363 ( -0.638 -1.105 0.157) 1.286 3.367 ( -0.673 -1.166 -0.211) 1.363 3.646 ( 0.062 0.107 0.582) 0.595 3.656 ( 0.195 0.337 -0.400) 0.559 3.685 ( -0.055 -0.095 -0.001) 0.109 3.685 ( -0.028 -0.048 -0.057) 0.079 4.004 ( 0.389 0.674 0.264) 0.822 4.007 ( 0.263 0.455 -0.063) 0.529 4.045 ( -0.050 -0.087 1.210) 1.215 4.068 ( -0.048 -0.083 -0.925) 0.930 4.338 ( -0.157 -0.271 0.153) 0.349 4.339 ( -0.296 -0.514 0.093) 0.600 4.346 ( -0.489 -0.847 -0.116) 0.985 4.346 ( -0.596 -1.032 -0.119) 1.198 4.927 ( 0.609 1.055 0.279) 1.249 4.932 ( 0.473 0.818 -0.171) 0.961 4.998 ( -0.172 -0.297 1.905) 1.935 5.043 ( 0.035 0.061 -2.355) 2.356 5.688 ( -0.271 -0.469 0.011) 0.541 5.689 ( -0.286 -0.495 -0.020) 0.572 5.841 ( -0.235 -0.407 1.347) 1.427 5.868 ( -1.408 -2.439 -1.216) 3.068 7.445 ( 0.202 0.350 1.596) 1.647 7.450 ( 0.559 0.968 0.426) 1.197 7.470 ( -0.313 -0.542 0.005) 0.626 7.510 ( -0.155 -0.268 -3.399) 3.413 7.639 ( 0.812 1.406 2.037) 2.605 7.659 ( 1.922 3.329 -0.297) 3.855 7.734 ( -0.781 -1.353 1.102) 1.912 7.762 ( -1.808 -3.131 -1.474) 3.904 9.405 ( -0.631 -1.094 -0.016) 1.263 9.405 ( -0.645 -1.117 -0.036) 1.290 =================== 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 3/12348 10.0 1.603 1.603 1.443 -0.000 0.000 0.000 3/12348 20.0 0.529 0.529 0.444 -0.000 0.000 0.000 3/12348 30.0 0.321 0.321 0.262 -0.000 0.000 0.000 3/12348 40.0 0.241 0.241 0.192 -0.000 0.000 0.000 3/12348 50.0 0.202 0.202 0.158 -0.000 0.000 0.000 3/12348 60.0 0.179 0.179 0.138 -0.000 -0.000 0.000 3/12348 70.0 0.164 0.164 0.126 -0.000 -0.000 0.000 3/12348 80.0 0.152 0.152 0.117 -0.000 -0.000 0.000 3/12348 90.0 0.142 0.142 0.111 -0.000 -0.000 0.000 3/12348 100.0 0.134 0.134 0.105 -0.000 -0.000 0.000 3/12348 110.0 0.127 0.127 0.100 -0.000 -0.000 0.000 3/12348 120.0 0.120 0.120 0.095 -0.000 -0.000 0.000 3/12348 130.0 0.114 0.114 0.091 -0.000 -0.000 0.000 3/12348 140.0 0.109 0.109 0.088 -0.000 -0.000 0.000 3/12348 150.0 0.104 0.104 0.084 -0.000 -0.000 0.000 3/12348 160.0 0.099 0.099 0.081 -0.000 -0.000 0.000 3/12348 170.0 0.095 0.095 0.078 -0.000 -0.000 0.000 3/12348 180.0 0.091 0.091 0.075 -0.000 -0.000 0.000 3/12348 190.0 0.088 0.088 0.072 -0.000 -0.000 0.000 3/12348 200.0 0.084 0.084 0.070 -0.000 -0.000 0.000 3/12348 210.0 0.081 0.081 0.068 -0.000 -0.000 0.000 3/12348 220.0 0.078 0.078 0.065 -0.000 -0.000 0.000 3/12348 230.0 0.076 0.076 0.063 -0.000 -0.000 0.000 3/12348 240.0 0.073 0.073 0.061 -0.000 -0.000 0.000 3/12348 250.0 0.071 0.071 0.060 -0.000 -0.000 0.000 3/12348 260.0 0.068 0.068 0.058 -0.000 -0.000 0.000 3/12348 270.0 0.066 0.066 0.056 -0.000 -0.000 0.000 3/12348 280.0 0.064 0.064 0.055 -0.000 -0.000 0.000 3/12348 290.0 0.063 0.063 0.053 -0.000 -0.000 0.000 3/12348 300.0 0.061 0.061 0.052 -0.000 -0.000 0.000 3/12348 310.0 0.059 0.059 0.051 -0.000 -0.000 0.000 3/12348 320.0 0.058 0.058 0.049 -0.000 -0.000 0.000 3/12348 330.0 0.056 0.056 0.048 -0.000 -0.000 0.000 3/12348 340.0 0.055 0.055 0.047 -0.000 -0.000 0.000 3/12348 350.0 0.053 0.053 0.046 -0.000 -0.000 0.000 3/12348 360.0 0.052 0.052 0.045 -0.000 -0.000 0.000 3/12348 370.0 0.051 0.051 0.044 -0.000 -0.000 0.000 3/12348 380.0 0.050 0.050 0.043 -0.000 -0.000 0.000 3/12348 390.0 0.049 0.049 0.042 -0.000 -0.000 0.000 3/12348 400.0 0.048 0.048 0.041 -0.000 -0.000 0.000 3/12348 410.0 0.047 0.047 0.041 -0.000 -0.000 0.000 3/12348 420.0 0.046 0.046 0.040 -0.000 -0.000 0.000 3/12348 430.0 0.045 0.045 0.039 -0.000 -0.000 0.000 3/12348 440.0 0.044 0.044 0.038 -0.000 -0.000 0.000 3/12348 450.0 0.043 0.043 0.038 -0.000 -0.000 0.000 3/12348 460.0 0.042 0.042 0.037 -0.000 -0.000 0.000 3/12348 470.0 0.041 0.041 0.036 -0.000 -0.000 0.000 3/12348 480.0 0.041 0.041 0.036 -0.000 -0.000 0.000 3/12348 490.0 0.040 0.040 0.035 -0.000 -0.000 0.000 3/12348 500.0 0.039 0.039 0.034 -0.000 -0.000 0.000 3/12348 510.0 0.039 0.039 0.034 -0.000 -0.000 0.000 3/12348 520.0 0.038 0.038 0.033 -0.000 -0.000 0.000 3/12348 530.0 0.037 0.037 0.033 -0.000 -0.000 0.000 3/12348 540.0 0.037 0.037 0.032 -0.000 -0.000 0.000 3/12348 550.0 0.036 0.036 0.032 -0.000 -0.000 0.000 3/12348 560.0 0.035 0.035 0.031 -0.000 -0.000 0.000 3/12348 570.0 0.035 0.035 0.031 -0.000 -0.000 0.000 3/12348 580.0 0.034 0.034 0.030 -0.000 -0.000 0.000 3/12348 590.0 0.034 0.034 0.030 -0.000 -0.000 0.000 3/12348 600.0 0.033 0.033 0.029 -0.000 -0.000 0.000 3/12348 610.0 0.033 0.033 0.029 -0.000 -0.000 0.000 3/12348 620.0 0.032 0.032 0.029 -0.000 -0.000 0.000 3/12348 630.0 0.032 0.032 0.028 -0.000 -0.000 0.000 3/12348 640.0 0.032 0.032 0.028 -0.000 -0.000 0.000 3/12348 650.0 0.031 0.031 0.028 -0.000 -0.000 0.000 3/12348 660.0 0.031 0.031 0.027 -0.000 -0.000 0.000 3/12348 670.0 0.030 0.030 0.027 -0.000 -0.000 0.000 3/12348 680.0 0.030 0.030 0.026 -0.000 -0.000 0.000 3/12348 690.0 0.029 0.029 0.026 -0.000 -0.000 0.000 3/12348 700.0 0.029 0.029 0.026 -0.000 -0.000 0.000 3/12348 710.0 0.029 0.029 0.026 -0.000 -0.000 0.000 3/12348 720.0 0.028 0.028 0.025 -0.000 -0.000 0.000 3/12348 730.0 0.028 0.028 0.025 -0.000 -0.000 0.000 3/12348 740.0 0.028 0.028 0.025 -0.000 -0.000 0.000 3/12348 750.0 0.027 0.027 0.024 -0.000 -0.000 0.000 3/12348 760.0 0.027 0.027 0.024 -0.000 -0.000 0.000 3/12348 770.0 0.027 0.027 0.024 -0.000 -0.000 0.000 3/12348 780.0 0.026 0.026 0.024 -0.000 -0.000 0.000 3/12348 790.0 0.026 0.026 0.023 -0.000 -0.000 0.000 3/12348 800.0 0.026 0.026 0.023 -0.000 -0.000 0.000 3/12348 810.0 0.026 0.026 0.023 -0.000 -0.000 0.000 3/12348 820.0 0.025 0.025 0.023 -0.000 -0.000 0.000 3/12348 830.0 0.025 0.025 0.022 -0.000 -0.000 0.000 3/12348 840.0 0.025 0.025 0.022 -0.000 -0.000 0.000 3/12348 850.0 0.024 0.024 0.022 -0.000 -0.000 0.000 3/12348 860.0 0.024 0.024 0.022 -0.000 -0.000 0.000 3/12348 870.0 0.024 0.024 0.021 -0.000 -0.000 0.000 3/12348 880.0 0.024 0.024 0.021 -0.000 -0.000 0.000 3/12348 890.0 0.023 0.023 0.021 -0.000 -0.000 0.000 3/12348 900.0 0.023 0.023 0.021 -0.000 -0.000 0.000 3/12348 910.0 0.023 0.023 0.021 -0.000 -0.000 0.000 3/12348 920.0 0.023 0.023 0.020 -0.000 -0.000 0.000 3/12348 930.0 0.023 0.023 0.020 -0.000 -0.000 0.000 3/12348 940.0 0.022 0.022 0.020 -0.000 -0.000 0.000 3/12348 950.0 0.022 0.022 0.020 -0.000 -0.000 0.000 3/12348 960.0 0.022 0.022 0.020 -0.000 -0.000 0.000 3/12348 970.0 0.022 0.022 0.019 -0.000 -0.000 0.000 3/12348 980.0 0.022 0.022 0.019 -0.000 -0.000 0.000 3/12348 990.0 0.021 0.021 0.019 -0.000 -0.000 0.000 3/12348 1000.0 0.021 0.021 0.019 -0.000 -0.000 0.000 3/12348 Thermal conductivity related properties were written into "kappa-m773.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:17:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|